DB00898
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2198 -1.4661 -0.0732 0
M  V30 2 C -0.5428 -0.0836 -0.0682 0
M  V30 3 C 0.7343 0.7208 0.0457 0
M  V30 4 H -1.0574 -1.9545 -0.1471 0
M  V30 5 H -1.0677 0.159 -0.997 0
M  V30 6 H -1.2026 0.1211 0.7801 0
M  V30 7 H 1.2728 0.4617 0.9633 0
M  V30 8 H 0.521 1.7934 0.0524 0
M  V30 9 H 1.4058 0.4991 -0.7902 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00898

>  <SMILES>
CCO

$$$$
DB01005
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2193 0.8045 -1.3168 0
M  V30 2 C 0.0 0.3505 -0.1997 0
M  V30 3 N 0.2696 -0.9358 0.1486 0
M  V30 4 N -0.5346 1.1008 0.7903 0
M  V30 5 O 0.8293 -1.7675 -0.8443 0
M  V30 6 H 0.1019 -1.3419 1.0577 0
M  V30 7 H -0.7525 2.0653 0.5787 0
M  V30 8 H -0.7225 0.7471 1.7142 0
M  V30 9 H 0.8911 -1.1557 -1.6109 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01005

>  <SMILES>
NC(=O)NO

$$$$
DB01093
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.2432 0.973 0.3242 0
M  V30 2 O 0.8455 1.4274 1.2505 0
M  V30 3 C 0.5443 0.3892 -1.196 0
M  V30 4 C -0.7884 -0.6583 0.8844 0
M  V30 5 H 1.3218 -0.3401 -0.957 0
M  V30 6 H -0.2081 -0.0634 -1.8456 0
M  V30 7 H 0.9942 1.2446 -1.7055 0
M  V30 8 H -1.4945 -1.0745 0.1623 0
M  V30 9 H 0.0723 -1.3223 0.9934 0
M  V30 10 H -1.2844 -0.5464 1.8514 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01093

>  <SMILES>
CS(C)=O

$$$$
DB01213
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.0777 -0.4617 -1.694 0
M  V30 2 N 0.25 -0.3575 -1.8591 0
M  V30 3 C -1.2559 -0.191 -0.3991 0
M  V30 4 C 0.9141 -0.0306 -0.7131 0
M  V30 5 C -0.0432 0.0877 0.2712 0
M  V30 6 C 0.1413 0.4267 1.6991 0
M  V30 7 H 0.6344 -0.5233 -2.7832 0
M  V30 8 H -2.2601 -0.2072 0.0054 0
M  V30 9 H 1.9882 0.0864 -0.7001 0
M  V30 10 H -0.2297 -0.3825 2.3359 0
M  V30 11 H -0.4057 1.3413 1.9493 0
M  V30 12 H 1.1978 0.5878 1.9365 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 2 4 5
M  V30 7 1 2 7
M  V30 8 1 3 8
M  V30 9 1 4 9
M  V30 10 1 6 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01213

>  <SMILES>
CC1=CNN=C1

$$$$
DB01670
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9147 1.9828 1.4486 0
M  V30 2 C 1.2374 0.8039 1.4143 0
M  V30 3 O 0.6903 -0.1432 0.6042 0
M  V30 4 C 2.3043 0.192 2.2695 0
M  V30 5 C -0.3459 0.348 -0.2566 0
M  V30 6 C -0.8555 -0.8179 -1.0949 0
M  V30 7 C -1.9619 -0.3913 -2.0429 0
M  V30 8 H 1.8717 -0.5891 2.8997 0
M  V30 9 H 3.0966 -0.217 1.6377 0
M  V30 10 H 2.7364 0.9615 2.9158 0
M  V30 11 H 0.0602 1.1312 -0.9075 0
M  V30 12 H -1.1606 0.7604 0.3503 0
M  V30 13 H -0.0246 -1.2524 -1.6636 0
M  V30 14 H -1.2178 -1.6148 -0.4343 0
M  V30 15 H -2.3083 -1.2467 -2.6312 0
M  V30 16 H -2.8179 0.0105 -1.4912 0
M  V30 17 H -1.6086 0.3777 -2.7372 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01670

>  <SMILES>
CCCOC(C)=O

$$$$
DB01440
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4481 1.2956 -1.8295 0
M  V30 2 C -1.614 0.2222 -1.2783 0
M  V30 3 O -2.7004 -0.5271 -1.5532 0
M  V30 4 C -0.724 -0.4407 -0.2634 0
M  V30 5 C 0.5048 0.4041 0.0493 0
M  V30 6 C 1.3989 -0.2734 1.0762 0
M  V30 7 O 2.5228 0.5573 1.3264 0
M  V30 8 H -3.1908 0.0045 -2.2152 0
M  V30 9 H -0.4147 -1.4125 -0.6636 0
M  V30 10 H -1.3076 -0.6001 0.6501 0
M  V30 11 H 0.205 1.393 0.4197 0
M  V30 12 H 1.0788 0.5981 -0.8657 0
M  V30 13 H 0.864 -0.4283 2.0186 0
M  V30 14 H 1.7559 -1.2398 0.7064 0
M  V30 15 H 3.0769 0.1031 1.984 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01440

>  <SMILES>
OCCCC(O)=O

$$$$
DB01688
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5426 -2.9485 -1.0079 0
M  V30 2 C 0.3238 -1.6745 -0.5736 0
M  V30 3 C -0.8545 -1.3225 0.0762 0
M  V30 4 C 1.3173 -0.7315 -0.8049 0
M  V30 5 C -1.0361 -0.0048 0.5034 0
M  V30 6 C 1.135 0.5846 -0.3777 0
M  V30 7 C -0.0384 0.9562 0.2914 0
M  V30 8 C -0.2493 2.3781 0.7206 0
M  V30 9 H -0.2299 -3.4889 -0.7761 0
M  V30 10 H -1.6384 -2.0509 0.2557 0
M  V30 11 H 2.2299 -1.0186 -1.3186 0
M  V30 12 H -1.9619 0.269 1.0046 0
M  V30 13 H 1.9151 1.3174 -0.5699 0
M  V30 14 H 0.7036 2.8562 0.9703 0
M  V30 15 H -0.8805 2.4268 1.6141 0
M  V30 16 H -0.7295 2.9442 -0.0833 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 6 7
M  V30 9 1 1 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01688

>  <SMILES>
CC1=CC=C(O)C=C1

$$$$
DB01701
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.6601 1.4857 1.4031 0
M  V30 2 C -0.0055 0.5789 0.0095 0 CFG=1
M  V30 3 C 1.0689 -0.2851 -0.6554 0
M  V30 4 C -1.2379 -0.2028 0.4482 0
M  V30 5 Cl 1.6695 -1.6149 0.3683 0
M  V30 6 H -0.3204 1.3402 -0.7126 0
M  V30 7 H 1.9334 0.322 -0.9428 0
M  V30 8 H 0.6696 -0.7435 -1.5659 0
M  V30 9 H -2.0181 0.4763 0.8097 0
M  V30 10 H -1.6557 -0.7671 -0.392 0
M  V30 11 H -1.0162 -0.9093 1.2546 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01701

>  <SMILES>
C[C@@H](Cl)CCl

$$$$
DB01677
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4593 1.1522 0.3839 0
M  V30 2 C -1.5312 0.3737 0.4919 0
M  V30 3 O -0.9198 0.1296 1.6597 0
M  V30 4 C -1.0399 -0.5004 -0.5753 0
M  V30 5 C 0.2501 -0.6652 -0.8962 0
M  V30 6 C 1.3545 0.0861 -0.2855 0
M  V30 7 O 1.3123 1.1651 0.2701 0
M  V30 8 O 2.505 -0.5831 -0.462 0
M  V30 9 H -1.3043 0.7895 2.2726 0
M  V30 10 H -1.8164 -1.017 -1.1264 0
M  V30 11 H 0.5306 -1.3595 -1.6798 0
M  V30 12 H 3.1738 -0.0124 -0.0287 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01677

>  <SMILES>
OC(=O)\C=C\C(O)=O

$$$$
DB01612
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.7851 -3.0949 -2.1656 0
M  V30 2 N -1.9052 -2.2289 -2.1654 0
M  V30 3 O -2.34 -1.0609 -1.461 0
M  V30 4 C -1.2973 -0.0875 -1.4627 0
M  V30 5 C -0.3861 -0.2854 -0.2519 0
M  V30 6 C 0.6991 0.7885 -0.1875 0
M  V30 7 C 1.6984 0.5732 0.9509 0
M  V30 8 C 1.0806 0.706 2.3343 0
M  V30 9 H -1.7797 0.8945 -1.4007 0
M  V30 10 H -0.7314 -0.1059 -2.4035 0
M  V30 11 H -0.9994 -0.2727 0.6566 0
M  V30 12 H 0.0727 -1.2805 -0.2935 0
M  V30 13 H 0.236 1.7777 -0.0877 0
M  V30 14 H 1.2542 0.7936 -1.1337 0
M  V30 15 H 2.168 -0.4124 0.8541 0
M  V30 16 H 2.499 1.3163 0.8548 0
M  V30 17 H 1.8591 0.6383 3.101 0
M  V30 18 H 0.5758 1.6704 2.4487 0
M  V30 19 H 0.3557 -0.0898 2.5284 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01612

>  <SMILES>
CCCCCON=O

$$$$
DB01684
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.9126 -1.1153 1.0356 0
M  V30 2 O -1.6954 -0.1056 2.3381 0
M  V30 3 C -0.2272 -1.0504 0.3296 0
M  V30 4 C 0.0843 0.3328 -0.2463 0 CFG=2
M  V30 5 O -0.8051 0.6501 -1.3309 0
M  V30 6 C 1.51 0.3767 -0.8034 0
M  V30 7 O 1.7673 1.6704 -1.3489 0
M  V30 8 H -1.6272 -0.6177 3.1817 0
M  V30 9 H -0.1873 -1.8079 -0.46 0
M  V30 10 H 0.4909 -1.3239 1.1091 0
M  V30 11 H -0.0297 1.1228 0.5053 0
M  V30 12 H -1.7059 0.6069 -0.954 0
M  V30 13 H 2.2512 0.1777 -0.0238 0
M  V30 14 H 1.6411 -0.3491 -1.6127 0
M  V30 15 H 0.9719 1.8803 -1.8794 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01684

>  <SMILES>
OC[C@@H](O)CSO

$$$$
DB01099
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.1746 1.4096 -1.6447 0
M  V30 2 C 0.7525 0.5423 -0.7088 0
M  V30 3 C -0.4983 0.4789 -0.2354 0
M  V30 4 C 1.7217 -0.4084 -0.1581 0
M  V30 5 N -0.7512 -0.4665 0.716 0
M  V30 6 N -1.5016 1.2981 -0.654 0
M  V30 7 N 1.4617 -1.2966 0.7431 0
M  V30 8 C 0.1747 -1.3528 1.2218 0
M  V30 9 O -0.1814 -2.1567 2.0777 0
M  V30 10 H 2.7426 -0.334 -0.5651 0
M  V30 11 H -1.6761 -0.5579 1.1068 0
M  V30 12 H -2.4328 1.2165 -0.27 0
M  V30 13 H -1.312 2.0005 -1.3613 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 7 8
M  V30 10 1 4 10
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01099

>  <SMILES>
NC1=NC(=O)NC=C1F

$$$$
DB01699
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3795 -0.9111 -3.4203 0
M  V30 2 C -0.3751 -0.8461 -2.4643 0
M  V30 3 O -1.6843 -0.5861 -2.6376 0
M  V30 4 C 0.0057 -0.9926 -1.0238 0
M  V30 5 C 0.492 0.3451 -0.4857 0
M  V30 6 C 0.9174 0.239 0.9658 0
M  V30 7 N 2.2113 -0.1486 1.1828 0
M  V30 8 C 0.1022 0.5259 1.9967 0
M  V30 9 C -1.3348 0.9371 1.9427 0
M  V30 10 H -1.785 -0.5045 -3.6092 0
M  V30 11 H 0.7822 -1.7636 -0.9566 0
M  V30 12 H -0.8556 -1.3675 -0.4585 0
M  V30 13 H 1.3379 0.7052 -1.0875 0
M  V30 14 H -0.2811 1.1117 -0.6162 0
M  V30 15 H 2.8338 -0.326 0.4032 0
M  V30 16 H 2.5734 -0.2204 2.126 0
M  V30 17 H 0.4987 0.4446 3.0072 0
M  V30 18 H -1.4392 1.9695 2.2897 0
M  V30 19 H -1.774 0.8613 0.9456 0
M  V30 20 H -1.9226 0.2943 2.6061 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01699

>  <SMILES>
[H]\C(C)=C(/N)CCC(O)=O

$$$$
DB01080
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6867 -0.3065 1.7634 0
M  V30 2 C -0.7739 0.1269 2.5318 0
M  V30 3 O -0.8598 0.5931 3.6895 0 CHG=-1
M  V30 4 C 0.6168 0.15 1.9058 0
M  V30 5 C 0.7599 -0.347 0.4611 0
M  V30 6 C -0.1131 0.4153 -0.5604 0 CFG=2
M  V30 7 N -1.4725 -0.1487 -0.581 0 CHG=1
M  V30 8 C 0.4086 0.3992 -1.9753 0
M  V30 9 C 1.1375 -0.5648 -2.5568 0
M  V30 10 H 1.2737 -0.4524 2.5456 0
M  V30 11 H 0.9835 1.1832 1.96 0
M  V30 12 H 1.8193 -0.2322 0.1968 0
M  V30 13 H 0.5431 -1.4226 0.4223 0
M  V30 14 H -0.2126 1.461 -0.2453 0
M  V30 15 H -1.7975 -0.2203 0.4227 0
M  V30 16 H -2.1695 0.4302 -1.0437 0
M  V30 17 H -1.5042 -1.1131 -0.9086 0
M  V30 18 H 0.1712 1.2816 -2.5695 0
M  V30 19 H 1.4316 -1.473 -2.038 0
M  V30 20 H 1.4731 -0.4605 -3.5861 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01080

>  <SMILES>
NC(CCC(O)=O)C=C

$$$$
DB01665
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0797 -1.6747 0.558 0
M  V30 2 C -0.2817 -0.7195 -0.2224 0
M  V30 3 C 1.2354 -1.0998 1.2628 0
M  V30 4 C 0.5443 0.4878 -0.0226 0
M  V30 5 C -1.3691 -0.6954 -1.2049 0
M  V30 6 N 1.4361 0.3095 0.8877 0
M  V30 7 N 1.0296 -1.1658 2.679 0
M  V30 8 C 0.2644 1.6916 -0.8113 0
M  V30 9 C -1.5573 0.4435 -1.8873 0
M  V30 10 C -0.7451 1.6299 -1.6918 0
M  V30 11 H 2.1339 -1.668 0.9959 0
M  V30 12 H -1.968 -1.5861 -1.337 0
M  V30 13 H 0.1253 -0.7438 2.8592 0
M  V30 14 H 1.7154 -0.5377 3.0894 0
M  V30 15 H 0.8753 2.5697 -0.6535 0
M  V30 16 H -2.353 0.5057 -2.6262 0
M  V30 17 H -0.9879 2.4995 -2.2984 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 2 8 10
M  V30 10 2 4 6
M  V30 11 1 9 10
M  V30 12 1 3 11
M  V30 13 1 5 12
M  V30 14 1 7 13
M  V30 15 1 7 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 10 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01665

>  <SMILES>
NC1N=C2C=CC=CC2=N1

$$$$
DB01576
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.1006 0.1548 -0.9294 0
M  V30 2 C -1.8521 0.0353 -0.1621 0 CFG=2
M  V30 3 C -0.6309 0.2563 -1.0806 0
M  V30 4 C -1.8336 -1.3389 0.5082 0
M  V30 5 C 0.6844 0.3307 -0.3413 0
M  V30 6 C 1.0023 1.4558 0.4323 0
M  V30 7 C 1.6039 -0.7242 -0.4147 0
M  V30 8 C 2.2149 1.5223 1.1204 0
M  V30 9 C 2.816 -0.6557 0.2742 0
M  V30 10 C 3.121 0.4668 1.0415 0
M  V30 11 H -3.1302 1.0599 -1.3975 0
M  V30 12 H -3.1215 -0.5483 -1.6673 0
M  V30 13 H -1.8718 0.8017 0.6215 0
M  V30 14 H -0.7504 1.1953 -1.6388 0
M  V30 15 H -0.5858 -0.5341 -1.8419 0
M  V30 16 H -1.7866 -2.1467 -0.2306 0
M  V30 17 H -0.9729 -1.441 1.177 0
M  V30 18 H -2.7333 -1.4899 1.1159 0
M  V30 19 H 0.3065 2.2891 0.5034 0
M  V30 20 H 1.3814 -1.6093 -1.0065 0
M  V30 21 H 2.4523 2.3985 1.7182 0
M  V30 22 H 3.5224 -1.4794 0.2127 0
M  V30 23 H 4.0648 0.5191 1.5778 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 1 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01576

>  <SMILES>
C[C@H](N)CC1=CC=CC=C1

$$$$
DB00951
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5452 2.0265 -0.8569 0
M  V30 2 C 0.5294 0.7997 -0.798 0
M  V30 3 N 1.234 -0.0087 -1.6811 0
M  V30 4 C -0.2399 0.1103 0.2706 0
M  V30 5 N 1.974 0.5891 -2.7233 0
M  V30 6 C -0.4912 0.8091 1.4526 0
M  V30 7 C -0.7376 -1.1841 0.1171 0
M  V30 8 C -1.2093 0.1714 2.4461 0
M  V30 9 C -1.4476 -1.732 1.1714 0
M  V30 10 N -1.686 -1.0863 2.3322 0
M  V30 11 H 1.2931 -1.0165 -1.5644 0
M  V30 12 H 1.3202 1.1724 -3.259 0
M  V30 13 H 2.5896 1.2877 -2.2888 0
M  V30 14 H -0.1348 1.8242 1.5961 0
M  V30 15 H -0.6148 -1.7543 -0.795 0
M  V30 16 H -1.4289 0.6685 3.387 0
M  V30 17 H -1.8636 -2.7341 1.108 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 1 5 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00951

>  <SMILES>
NNC(=O)C1=CC=NC=C1

$$$$
DB00936
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5502 1.1793 -2.6748 0
M  V30 2 C 0.2356 0.2192 -1.9966 0
M  V30 3 O -0.0383 -0.9705 -2.5715 0
M  V30 4 C 0.1078 0.1939 -0.5192 0
M  V30 5 C -0.2588 -0.9431 0.2135 0
M  V30 6 C 0.3742 1.3891 0.1665 0
M  V30 7 O -0.5397 -2.1562 -0.3543 0
M  V30 8 C -0.3574 -0.8864 1.6037 0
M  V30 9 C 0.275 1.444 1.5589 0
M  V30 10 C -0.0906 0.3062 2.2761 0
M  V30 11 H 0.0903 -0.7833 -3.529 0
M  V30 12 H 0.6607 2.285 -0.3818 0
M  V30 13 H -0.4338 -2.0575 -1.324 0
M  V30 14 H -0.6427 -1.7742 2.1624 0
M  V30 15 H 0.483 2.3741 2.0826 0
M  V30 16 H -0.1685 0.3463 3.3599 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00936

>  <SMILES>
OC(=O)C1=CC=CC=C1O

$$$$
DB00992
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9325 -0.4625 -0.4625 0
M  V30 2 C -1.7337 -0.5231 -0.6953 0
M  V30 3 O -1.1815 -0.8685 -1.8917 0
M  V30 4 C -0.6575 -0.2475 0.3189 0
M  V30 5 C -2.1411 -1.1631 -2.908 0
M  V30 6 C 0.2041 0.9274 -0.1077 0
M  V30 7 C 1.0152 1.4512 1.055 0
M  V30 8 O 0.6578 2.4498 1.684 0
M  V30 9 C 2.2489 0.6589 1.4672 0
M  V30 10 N 1.891 -0.2848 2.5269 0
M  V30 11 H -0.0634 -1.1575 0.4567 0
M  V30 12 H -1.1456 -0.0396 1.2788 0
M  V30 13 H -1.5983 -1.4232 -3.8208 0
M  V30 14 H -2.7582 -2.0186 -2.6161 0
M  V30 15 H -2.7636 -0.2865 -3.1132 0
M  V30 16 H -0.4153 1.7507 -0.4841 0
M  V30 17 H 0.8824 0.6547 -0.9235 0
M  V30 18 H 2.656 0.1292 0.6012 0
M  V30 19 H 3.011 1.3619 1.8189 0
M  V30 20 H 1.5047 0.2473 3.3118 0
M  V30 21 H 2.7408 -0.7189 2.8868 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 10 20
M  V30 20 1 10 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00992

>  <SMILES>
COC(=O)CCC(=O)CN

$$$$
DB01560
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3127 -0.2345 2.2695 0
M  V30 2 C -0.0075 0.2197 1.1638 0
M  V30 3 C -0.5934 -0.4053 -0.0638 0
M  V30 4 C 0.9632 1.4069 1.0279 0 CFG=1
M  V30 5 C -1.3047 -1.6058 0.0832 0
M  V30 6 C -0.4706 0.1604 -1.3389 0
M  V30 7 N 1.1181 2.0614 2.3461 0
M  V30 8 C 2.3341 0.9368 0.5577 0
M  V30 9 C -1.8751 -2.2342 -1.0254 0
M  V30 10 C -1.0432 -0.4717 -2.4471 0
M  V30 11 C -1.7428 -1.667 -2.2903 0
M  V30 12 H 0.5461 2.1548 0.348 0
M  V30 13 H -1.4184 -2.0606 1.0661 0
M  V30 14 H 0.0584 1.093 -1.507 0
M  V30 15 H 0.1858 2.3145 2.6821 0
M  V30 16 H 1.4111 1.3389 3.0115 0
M  V30 17 H 2.2831 0.4868 -0.4385 0
M  V30 18 H 3.0405 1.7728 0.5061 0
M  V30 19 H 2.7509 0.1796 1.2322 0
M  V30 20 H -2.423 -3.1648 -0.8989 0
M  V30 21 H -0.9453 -0.029 -3.4359 0
M  V30 22 H -2.1876 -2.1553 -3.1541 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01560

>  <SMILES>
C[C@H](N)C(=O)C1=CC=CC=C1

$$$$
DB01577
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.2403 1.3179 0.3874 0
M  V30 2 C 0.1755 1.4735 1.0E-4 0 CFG=2
M  V30 3 C -2.1472 2.07 -0.4714 0
M  V30 4 C 1.0529 0.4169 0.7197 0
M  V30 5 C 0.6898 2.8722 0.3587 0
M  V30 6 C 0.778 -1.0066 0.2868 0
M  V30 7 C 0.0783 -1.8822 1.1284 0
M  V30 8 C 1.2097 -1.4667 -0.9645 0
M  V30 9 C -0.1858 -3.1917 0.7248 0
M  V30 10 C 0.9448 -2.7769 -1.3661 0
M  V30 11 C 0.2469 -3.6386 -0.5219 0
M  V30 12 H -1.4859 0.3283 0.312 0
M  V30 13 H 0.2772 1.3285 -1.0832 0
M  V30 14 H -3.1801 1.8462 -0.1856 0
M  V30 15 H -2.0132 3.1496 -0.3612 0
M  V30 16 H -2.0267 1.7953 -1.5242 0
M  V30 17 H 0.9308 0.5055 1.8079 0
M  V30 18 H 2.1144 0.6232 0.5268 0
M  V30 19 H 0.1729 3.6528 -0.2079 0
M  V30 20 H 0.5607 3.0835 1.4262 0
M  V30 21 H 1.7567 2.9624 0.1265 0
M  V30 22 H -0.268 -1.5462 2.1038 0
M  V30 23 H 1.7572 -0.8071 -1.6337 0
M  V30 24 H -0.7291 -3.8631 1.3846 0
M  V30 25 H 1.2843 -3.1258 -2.3377 0
M  V30 26 H 0.0418 -4.6588 -0.8349 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01577

>  <SMILES>
CN[C@@H](C)CC1=CC=CC=C1

$$$$
DB01694
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2473 -2.4958 -0.0779 0
M  V30 2 C 1.3785 -1.3501 0.32 0
M  V30 3 O 2.6085 -0.8088 0.4721 0
M  V30 4 C 0.2596 -0.3735 0.6618 0 CFG=1
M  V30 5 O 0.7287 0.7918 1.3519 0
M  V30 6 C -0.4498 0.0196 -0.6325 0 CFG=2
M  V30 7 O 0.2175 1.1241 -1.2561 0
M  V30 8 C -1.9098 0.315 -0.3106 0
M  V30 9 O -2.7572 -0.4936 0.0301 0
M  V30 10 O -2.2104 1.63 -0.4083 0
M  V30 11 H 3.2228 -1.5296 0.2152 0
M  V30 12 H -0.4042 -0.9024 1.355 0
M  V30 13 H 1.5822 1.0117 0.9246 0
M  V30 14 H -0.459 -0.7954 -1.3649 0
M  V30 15 H -0.1281 1.9186 -0.799 0
M  V30 16 H -3.1614 1.6787 -0.171 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 10 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01694

>  <SMILES>
O[C@@H]([C@H](O)C(O)=O)C(O)=O

$$$$
DB01486
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5553 1.4775 0.3886 0
M  V30 2 C 0.4914 0.6075 0.8003 0 CFG=1
M  V30 3 C -0.553 0.5032 -0.2972 0
M  V30 4 C 1.0678 -0.787 1.2015 0 CFG=1
M  V30 5 C -1.8569 0.089 0.0225 0
M  V30 6 C -0.2531 0.7886 -1.638 0
M  V30 7 N 1.9456 -1.3546 0.1584 0
M  V30 8 C 1.888 -0.695 2.4901 0
M  V30 9 C -2.8308 -0.0347 -0.9706 0
M  V30 10 C -1.2278 0.665 -2.6302 0
M  V30 11 C -2.5157 0.2528 -2.2964 0
M  V30 12 H 2.0774 1.681 1.182 0
M  V30 13 H 0.0178 1.0821 1.6694 0
M  V30 14 H 0.2457 -1.4907 1.3788 0
M  V30 15 H -2.1241 -0.1415 1.0515 0
M  V30 16 H 0.7466 1.1151 -1.9176 0
M  V30 17 H 1.3688 -1.5443 -0.6647 0
M  V30 18 H 2.5691 -0.6051 -0.1552 0
M  V30 19 H 1.2823 -0.2818 3.3037 0
M  V30 20 H 2.7736 -0.0612 2.3724 0
M  V30 21 H 2.2295 -1.6877 2.8051 0
M  V30 22 H -3.8359 -0.3555 -0.7093 0
M  V30 23 H -0.9798 0.8932 -3.6635 0
M  V30 24 H -3.2736 0.1578 -3.0694 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01486

>  <SMILES>
C[C@H](N)[C@@H](O)C1=CC=CC=C1

$$$$
DB00915
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.4046 1.2819 0.0 0
M  V30 2 C -1.1207 0.5832 0.0068 0
M  V30 3 C 0.0051 1.5195 -0.4866 0
M  V30 4 C -0.7908 0.1131 1.4405 0
M  V30 5 C -1.1928 -0.6486 -0.9217 0
M  V30 6 C 1.3533 0.7763 -0.4763 0 CFG=1
M  V30 7 C 0.5554 -0.6334 1.4559 0 CFG=2
M  V30 8 C 0.1522 -1.3973 -0.9128 0 CFG=1
M  V30 9 C 1.663 0.3097 0.9562 0
M  V30 10 C 1.262 -0.4501 -1.3999 0
M  V30 11 C 0.4687 -1.8524 0.5219 0
M  V30 12 H -2.6113 1.6174 -0.94 0
M  V30 13 H -2.3508 2.111 0.5905 0
M  V30 14 H 0.0723 2.4099 0.1524 0
M  V30 15 H -0.2093 1.8762 -1.5026 0
M  V30 16 H -0.7421 0.9704 2.125 0
M  V30 17 H -1.5814 -0.548 1.8193 0
M  V30 18 H -1.9927 -1.3275 -0.5975 0
M  V30 19 H -1.4353 -0.343 -1.9481 0
M  V30 20 H 2.1467 1.4455 -0.8271 0
M  V30 21 H 0.783 -0.9638 2.4754 0
M  V30 22 H 0.0939 -2.2695 -1.5732 0
M  V30 23 H 2.6315 -0.2045 0.9809 0
M  V30 24 H 1.7458 1.1767 1.623 0
M  V30 25 H 2.2234 -0.9778 -1.417 0
M  V30 26 H 1.0562 -0.1298 -2.4287 0
M  V30 27 H -0.3077 -2.5413 0.8763 0
M  V30 28 H 1.4162 -2.4047 0.5388 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 9
M  V30 12 1 8 10
M  V30 13 1 8 11
M  V30 14 1 1 12
M  V30 15 1 1 13
M  V30 16 1 3 14
M  V30 17 1 3 15
M  V30 18 1 4 16
M  V30 19 1 4 17
M  V30 20 1 5 18
M  V30 21 1 5 19
M  V30 22 1 6 20
M  V30 23 1 7 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00915

>  <SMILES>
NC12CC3CC(CC(C3)C1)C2

$$$$
DB01667
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5894 -1.1124 -2.2257 0
M  V30 2 C 1.1161 -0.5184 -1.2664 0
M  V30 3 N 1.7587 0.4971 -0.5989 0
M  V30 4 C -0.2265 -0.9025 -0.7912 0
M  V30 5 C 1.1529 1.0927 0.3837 0
M  V30 6 N -1.0604 -1.821 -1.1779 0
M  V30 7 C -0.7813 -0.1166 0.3055 0
M  V30 8 N -0.1076 0.8249 0.8534 0
M  V30 9 N 1.8112 2.081 1.0192 0
M  V30 10 N -2.1565 -1.7536 -0.3294 0
M  V30 11 N -2.0176 -0.6345 0.5036 0
M  V30 12 H 1.3739 2.5679 1.7863 0
M  V30 13 H 2.7432 2.3284 0.7214 0
M  V30 14 H -3.0311 -1.7605 -0.8684 0
M  V30 15 H -2.6141 -0.4241 1.2945 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 8
M  V30 12 1 10 11
M  V30 13 1 9 12
M  V30 14 1 9 13
M  V30 15 1 10 14
M  V30 16 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01667

>  <SMILES>
NC1=NC2=C(N=NN2)C(=O)N1

$$$$
DB01033
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.9491 -1.0554 2.2743 0
M  V30 2 C 1.0241 -1.007 0.8833 0
M  V30 3 N 0.8631 -2.0396 -0.0239 0
M  V30 4 C 0.3109 0.1905 0.5522 0
M  V30 5 C 0.1063 -1.8413 -1.0604 0
M  V30 6 N 0.1996 1.4118 1.1615 0
M  V30 7 C -0.4652 0.3067 -0.5666 0
M  V30 8 N -0.5906 -0.7147 -1.4118 0
M  V30 9 C -0.6281 2.178 0.3788 0
M  V30 10 N -1.0477 1.5221 -0.6854 0
M  V30 11 H -0.0274 -2.6591 -1.7885 0
M  V30 12 H 0.6456 1.6912 2.0259 0
M  V30 13 H -1.1561 -0.6622 -2.2475 0
M  V30 14 H -0.884 3.1976 0.6369 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 8
M  V30 11 2 9 10
M  V30 12 1 5 11
M  V30 13 1 6 12
M  V30 14 1 8 13
M  V30 15 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01033

>  <SMILES>
S=C1N=CNC2=C1NC=N2

$$$$
DB00988
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7813 -2.0914 -2.0914 0
M  V30 2 C 0.7057 -1.4209 -1.5842 0
M  V30 3 C -0.3913 -1.1355 -2.3907 0
M  V30 4 C 0.739 -1.0002 -0.2614 0
M  V30 5 O -0.4587 -1.6208 -3.6645 0
M  V30 6 C -1.4465 -0.3795 -1.9029 0
M  V30 7 C -0.3296 -0.2532 0.2565 0
M  V30 8 C -1.415 0.0635 -0.5783 0
M  V30 9 C -0.2944 0.2364 1.6845 0
M  V30 10 C 0.4103 1.5919 1.8008 0
M  V30 11 N 0.4241 2.0637 3.1848 0
M  V30 12 H 1.8802 -1.78 -3.0097 0
M  V30 13 H 1.6004 -1.2389 0.3566 0
M  V30 14 H -0.0755 -2.5165 -3.6269 0
M  V30 15 H -2.2958 -0.15 -2.5392 0
M  V30 16 H -2.2478 0.6507 -0.197 0
M  V30 17 H 0.2104 -0.5101 2.3112 0
M  V30 18 H -1.3207 0.3069 2.0682 0
M  V30 19 H -0.0905 2.338 1.1731 0
M  V30 20 H 1.4439 1.5114 1.4457 0
M  V30 21 H 0.8801 2.9748 3.2225 0
M  V30 22 H -0.5318 2.2118 3.506 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 7 8
M  V30 12 1 1 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00988

>  <SMILES>
NCCC1=CC(O)=C(O)C=C1

$$$$
DB01672
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 0.6285 -3.0668 0
M  V30 2 C -0.2667 1.1291 -1.9923 0
M  V30 3 O -0.6565 2.4198 -1.9269 0
M  V30 4 C -0.2308 0.5034 -0.646 0
M  V30 5 C 0.5578 -0.6189 -0.3916 0
M  V30 6 C -1.0147 1.0272 0.3972 0
M  V30 7 O 1.3665 -1.1713 -1.3467 0
M  V30 8 C 0.5582 -1.2052 0.878 0
M  V30 9 C -1.0072 0.4347 1.6653 0
M  V30 10 O 1.3553 -2.3034 1.0655 0
M  V30 11 C -0.2183 -0.6887 1.9091 0
M  V30 12 H -0.6129 2.706 -2.8637 0
M  V30 13 H -1.6434 1.8991 0.2276 0
M  V30 14 H 1.788 -1.9415 -0.9171 0
M  V30 15 H -1.6209 0.8531 2.46 0
M  V30 16 H 1.2539 -2.6024 1.9858 0
M  V30 17 H -0.2218 -1.1388 2.8967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 11
M  V30 12 1 3 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 17 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01672

>  <SMILES>
OC(=O)C1=C(O)C(O)=CC=C1

$$$$
DB01692
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.0433 0.4108 -1.5619 0
M  V30 2 C -1.2467 0.3574 -1.2372 0
M  V30 3 C -0.9219 0.3585 0.266 0 CFG=2
M  V30 4 O -1.3478 1.5993 0.8516 0
M  V30 5 C 0.5872 0.2104 0.5638 0 CFG=2
M  V30 6 O 1.2825 1.2808 -0.0953 0
M  V30 7 C 1.151 -1.1453 0.1272 0
M  V30 8 S 2.8765 -1.3328 0.6918 0
M  V30 9 H -3.3889 -0.5834 -0.7319 0
M  V30 10 H -0.8092 1.2289 -1.7343 0
M  V30 11 H -0.8642 -0.5457 -1.7194 0
M  V30 12 H -1.4666 -0.4447 0.7758 0
M  V30 13 H -0.7498 2.2835 0.4901 0
M  V30 14 H 0.7358 0.3586 1.6413 0
M  V30 15 H 2.2359 1.1278 0.0562 0
M  V30 16 H 1.1712 -1.2303 -0.9628 0
M  V30 17 H 0.5605 -1.969 0.5391 0
M  V30 18 H 2.6106 -1.3833 2.0066 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 1 9
M  V30 9 1 2 10
M  V30 10 1 2 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01692

>  <SMILES>
[H][C@](O)(CS)[C@]([H])(O)CS

$$$$
DB00888
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.1605 -2.089 -3.3763 0
M  V30 2 C -0.6944 -1.2991 -1.8679 0
M  V30 3 C 0.3465 -0.2719 -1.4061 0
M  V30 4 N -0.069 0.4974 -0.2077 0
M  V30 5 C -0.0012 -0.3362 1.0157 0
M  V30 6 C 0.7859 1.6858 -0.0816 0
M  V30 7 C -0.6245 0.326 2.2518 0
M  V30 8 Cl -0.6147 -0.8034 3.6329 0
M  V30 9 H -0.8461 -2.0934 -1.1333 0
M  V30 10 H -1.657 -0.8194 -2.07 0
M  V30 11 H 1.3143 -0.7602 -1.2314 0
M  V30 12 H 0.4937 0.4284 -2.2394 0
M  V30 13 H 1.0388 -0.6178 1.2274 0
M  V30 14 H -0.5509 -1.2684 0.8456 0
M  V30 15 H 0.4452 2.3367 0.7292 0
M  V30 16 H 1.8342 1.4218 0.0973 0
M  V30 17 H 0.7353 2.2956 -0.9911 0
M  V30 18 H -0.0686 1.2126 2.5666 0
M  V30 19 H -1.6649 0.6089 2.0646 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 2 9
M  V30 9 1 2 10
M  V30 10 1 3 11
M  V30 11 1 3 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00888

>  <SMILES>
CN(CCCl)CCCl

$$$$
DB01626
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.857 0.2336 -1.4028 0
M  V30 2 C -0.5164 0.3282 -1.9226 0
M  V30 3 C 0.9602 -0.5407 -0.1568 0
M  V30 4 C 1.7855 -0.2763 -2.4094 0
M  V30 5 C -1.1281 -0.9625 -2.2864 0
M  V30 6 C 0.23 0.0914 1.0096 0
M  V30 7 C -1.6333 -2.011 -2.5838 0
M  V30 8 C 0.6275 1.3432 1.5027 0
M  V30 9 C -0.852 -0.563 1.6152 0
M  V30 10 C -0.0416 1.9266 2.5794 0
M  V30 11 C -1.5203 0.0221 2.6922 0
M  V30 12 C -1.1145 1.2655 3.1742 0
M  V30 13 H -0.5142 0.9823 -2.8041 0
M  V30 14 H -1.1576 0.8444 -1.1984 0
M  V30 15 H 0.6299 -1.5777 -0.2989 0
M  V30 16 H 2.0148 -0.6086 0.1446 0
M  V30 17 H 2.8177 -0.196 -2.0501 0
M  V30 18 H 1.5987 -1.3248 -2.6665 0
M  V30 19 H 1.7315 0.3207 -3.3266 0
M  V30 20 H -2.0824 -2.9403 -2.8483 0
M  V30 21 H 1.4589 1.8691 1.0381 0
M  V30 22 H -1.184 -1.531 1.2471 0
M  V30 23 H 0.2732 2.8979 2.9512 0
M  V30 24 H -2.3591 -0.4916 3.1541 0
M  V30 25 H -1.6363 1.7207 4.0118 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 3 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 13 1 2 13
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01626

>  <SMILES>
CN(CC#C)CC1=CC=CC=C1

$$$$
DB01275
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.1076 -0.8702 2.137 0
M  V30 2 N -2.128 -1.4061 1.4154 0
M  V30 3 C -0.0878 -0.1914 1.5475 0
M  V30 4 C -2.1222 -1.2571 0.0833 0
M  V30 5 N 0.85 0.2718 2.4806 0
M  V30 6 C -0.0545 -0.0171 0.1356 0
M  V30 7 C -1.1238 -0.5809 -0.6007 0
M  V30 8 N 2.0125 0.9944 2.2777 0
M  V30 9 C 0.9341 0.6622 -0.6309 0
M  V30 10 C -1.1891 -0.4672 -2.0025 0
M  V30 11 C 0.8627 0.7714 -2.025 0
M  V30 12 C -0.2 0.206 -2.7111 0
M  V30 13 H -2.9673 -1.7109 -0.4235 0
M  V30 14 H 0.5816 0.0065 3.4306 0
M  V30 15 H 2.6743 0.4827 1.6924 0
M  V30 16 H 1.8204 1.9 1.8471 0
M  V30 17 H 1.7902 1.1267 -0.16 0
M  V30 18 H -2.0181 -0.9062 -2.5554 0
M  V30 19 H 1.6421 1.3004 -2.5684 0
M  V30 20 H -0.2602 0.2879 -3.7933 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 6 7
M  V30 13 2 11 12
M  V30 14 1 4 13
M  V30 15 1 5 14
M  V30 16 1 8 15
M  V30 17 1 8 16
M  V30 18 1 9 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 21 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01275

>  <SMILES>
NNC1=NN=CC2=CC=CC=C12

$$$$
DB01714
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.9849 -1.8376 -1.6077 0
M  V30 2 C -2.8184 -1.7633 -1.964 0
M  V30 3 O -2.2549 -2.7684 -2.6655 0
M  V30 4 C -1.8366 -0.6268 -1.6569 0 CFG=1
M  V30 5 N -2.5781 0.6455 -1.5475 0
M  V30 6 C -1.0651 -0.9722 -0.375 0
M  V30 7 C 0.1288 -0.0457 -0.1164 0
M  V30 8 C 0.904 -0.4821 1.1315 0
M  V30 9 C 2.1787 0.3315 1.382 0
M  V30 10 N 1.8785 1.7306 1.6861 0
M  V30 11 C 3.0942 2.4649 2.0144 0
M  V30 12 H -2.992 -3.4023 -2.7905 0
M  V30 13 H -1.1502 -0.5361 -2.5063 0
M  V30 14 H -3.3843 0.4979 -0.935 0
M  V30 15 H -2.0047 1.3561 -1.1007 0
M  V30 16 H -0.7007 -2.0057 -0.443 0
M  V30 17 H -1.7442 -0.9492 0.4878 0
M  V30 18 H -0.2207 0.9836 0.0098 0
M  V30 19 H 0.7969 -0.0604 -0.9857 0
M  V30 20 H 0.2496 -0.4231 2.0105 0
M  V30 21 H 1.1902 -1.536 1.0251 0
M  V30 22 H 2.8346 0.2637 0.5058 0
M  V30 23 H 2.7073 -0.1231 2.2285 0
M  V30 24 H 1.4377 2.1715 0.8802 0
M  V30 25 H 3.8025 2.4619 1.1796 0
M  V30 26 H 3.5822 2.0474 2.901 0
M  V30 27 H 2.8414 3.506 2.2381 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01714

>  <SMILES>
CNCCCC[C@H](N)C(O)=O

$$$$
DB01635
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.2149 1.2959 -0.8908 0
M  V30 2 C -0.4448 0.6247 -0.6606 0
M  V30 3 C 1.9358 0.2485 0.3977 0
M  V30 4 N -0.1938 -0.7927 -0.3675 0 CHG=1
M  V30 5 C -1.1638 1.2872 0.5127 0
M  V30 6 C -1.2568 0.7333 -1.9465 0
M  V30 7 C 1.168 -1.0554 0.3123 0 CFG=2
M  V30 8 C 0.9304 -1.6207 1.7326 0
M  V30 9 O -0.3202 -1.7961 1.9144 0
M  V30 10 O 1.9293 -1.8007 2.4584 0 CHG=-1
M  V30 11 H 1.833 0.7484 1.3663 0
M  V30 12 H 3.0027 0.0983 0.2077 0
M  V30 13 H -0.3083 -1.4246 -1.1598 0
M  V30 14 H -0.8377 -1.1504 0.384 0
M  V30 15 H -1.3214 2.3562 0.3279 0
M  V30 16 H -0.6147 1.1895 1.4558 0
M  V30 17 H -2.1515 0.8369 0.668 0
M  V30 18 H -0.7601 0.2424 -2.7921 0
M  V30 19 H -2.2387 0.2597 -1.8288 0
M  V30 20 H -1.4314 1.7801 -2.2213 0
M  V30 21 H 1.675 -1.7988 -0.3121 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 4 7
M  V30 11 1 3 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01635

>  <SMILES>
CC1(C)N[C@@H](CS1)C(O)=O

$$$$
DB01019
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5998 0.7641 0.8405 0
M  V30 2 C -2.4924 -0.385 0.4491 0
M  V30 3 O -1.3561 -1.1195 0.4684 0
M  V30 4 N -3.495 -1.091 -0.1105 0
M  V30 5 C -0.2604 -0.5668 1.2235 0 CFG=2
M  V30 6 C 1.0076 -0.4629 0.3507 0
M  V30 7 C -0.0098 -1.5386 2.3773 0
M  V30 8 N 1.002 0.6441 -0.7377 0 CHG=1
M  V30 9 C 0.0163 0.3355 -1.8574 0
M  V30 10 C 2.4064 0.6938 -1.3494 0
M  V30 11 C 0.6879 2.0165 -0.1504 0
M  V30 12 H -4.415 -0.6753 -0.1722 0
M  V30 13 H -3.3691 -2.0544 -0.3827 0
M  V30 14 H -0.4973 0.4056 1.6662 0
M  V30 15 H 1.8726 -0.2464 0.9893 0
M  V30 16 H 1.1891 -1.4061 -0.1786 0
M  V30 17 H 0.8131 -1.1985 3.0133 0
M  V30 18 H -0.9089 -1.6362 2.9956 0
M  V30 19 H 0.2258 -2.541 2.0027 0
M  V30 20 H 0.208 1.0252 -2.6856 0
M  V30 21 H 0.1679 -0.6975 -2.1818 0
M  V30 22 H -0.9993 0.4911 -1.497 0
M  V30 23 H 2.6295 -0.2876 -1.7782 0
M  V30 24 H 2.4228 1.4636 -2.1269 0
M  V30 25 H 3.1202 0.9406 -0.5578 0
M  V30 26 H 0.8459 2.7689 -0.9292 0
M  V30 27 H -0.3543 2.0388 0.1721 0
M  V30 28 H 1.3615 2.1918 0.6931 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01019

>  <SMILES>
CC(C[N+](C)(C)C)OC(N)=O

$$$$
DB01490
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6581 0.5524 0.6314 0
M  V30 2 C 1.8893 1.8808 0.7298 0
M  V30 3 C 0.2857 0.4068 0.9888 0 CFG=2
M  V30 4 N 0.9042 2.6953 0.898 0
M  V30 5 N 3.1865 2.2029 0.6404 0
M  V30 6 C -0.4244 -0.6147 0.1317 0
M  V30 7 C -0.2728 1.8141 0.8444 0
M  V30 8 C -0.0529 -0.842 -1.2021 0
M  V30 9 C -1.5082 -1.3339 0.6599 0
M  V30 10 C -0.7396 -1.7731 -1.9834 0
M  V30 11 C -2.1937 -2.2648 -0.1229 0
M  V30 12 C -1.8088 -2.4845 -1.4436 0
M  V30 13 H 0.267 0.083 2.0376 0
M  V30 14 H 3.4589 3.1726 0.6995 0
M  V30 15 H 3.8817 1.4858 0.5046 0
M  V30 16 H -0.7934 1.9727 -0.1074 0
M  V30 17 H -0.9744 2.0464 1.6526 0
M  V30 18 H 0.7768 -0.2922 -1.6422 0
M  V30 19 H -1.8264 -1.175 1.6883 0
M  V30 20 H -0.4394 -1.9414 -3.0144 0
M  V30 21 H -3.0292 -2.8185 0.2978 0
M  V30 22 H -2.3424 -3.2092 -2.0528 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 4 7
M  V30 13 1 11 12
M  V30 14 1 3 13
M  V30 15 1 5 14
M  V30 16 1 5 15
M  V30 17 1 7 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01490

>  <SMILES>
NC1=NCC(O1)C1=CC=CC=C1

$$$$
DB01365
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.9313 -1.3196 -0.776 0
M  V30 2 C -0.1941 -0.1765 -1.3611 0
M  V30 3 C -2.2113 -1.6431 -1.3885 0
M  V30 4 C 1.1798 -0.0274 -0.6222 0
M  V30 5 C 0.1242 -0.4418 -2.8482 0
M  V30 6 C -1.0016 1.1318 -1.2543 0
M  V30 7 C 1.1321 0.2513 0.8665 0
M  V30 8 C 1.1229 1.5669 1.3497 0
M  V30 9 C 1.1052 -0.8067 1.786 0
M  V30 10 C 1.0758 1.8177 2.7221 0
M  V30 11 C 1.058 -0.5547 3.1577 0
M  V30 12 C 1.0419 0.7573 3.6255 0
M  V30 13 H -1.0895 -1.1252 0.2149 0
M  V30 14 H -2.9265 -0.8188 -1.3196 0
M  V30 15 H -2.104 -1.9472 -2.433 0
M  V30 16 H -2.6501 -2.4952 -0.8589 0
M  V30 17 H 1.7639 0.7732 -1.0978 0
M  V30 18 H 1.7775 -0.9373 -0.7783 0
M  V30 19 H 0.7734 0.3425 -3.255 0
M  V30 20 H 0.6425 -1.3987 -2.9794 0
M  V30 21 H -0.7783 -0.4585 -3.4683 0
M  V30 22 H -0.3907 1.9936 -1.5467 0
M  V30 23 H -1.8775 1.1246 -1.9123 0
M  V30 24 H -1.3605 1.3068 -0.2342 0
M  V30 25 H 1.1531 2.4066 0.6594 0
M  V30 26 H 1.1199 -1.8365 1.4336 0
M  V30 27 H 1.0679 2.8416 3.0865 0
M  V30 28 H 1.0363 -1.3833 3.8605 0
M  V30 29 H 1.0069 0.9535 4.6937 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 13 1 1 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 8 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01365

>  <SMILES>
CNC(C)(C)CC1=CC=CC=C1

$$$$
DB01650
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.117 -3.2161 -1.3325 0
M  V30 2 C -1.3507 -3.1905 -0.3896 0
M  V30 3 O -1.127 -4.2706 0.3769 0
M  V30 4 C -0.5466 -2.0601 0.0901 0
M  V30 5 C -0.6331 -0.8711 -0.5246 0
M  V30 6 C 0.1152 0.3312 -0.1179 0
M  V30 7 C -0.4565 1.6065 -0.2586 0
M  V30 8 C 1.4308 0.2456 0.3625 0
M  V30 9 O -1.7326 1.7206 -0.745 0
M  V30 10 C 0.2482 2.7593 0.0953 0
M  V30 11 C 2.1398 1.3969 0.7178 0
M  V30 12 C 1.5479 2.6511 0.5873 0
M  V30 13 H -1.7041 -4.9555 -0.0202 0
M  V30 14 H 0.085 -2.2372 0.9505 0
M  V30 15 H -1.3132 -0.7366 -1.3651 0
M  V30 16 H 1.927 -0.7173 0.4545 0
M  V30 17 H -1.9788 2.6591 -0.7691 0
M  V30 18 H -0.1967 3.7442 -0.0071 0
M  V30 19 H 3.1577 1.3123 1.0905 0
M  V30 20 H 2.1023 3.5447 0.8629 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01650

>  <SMILES>
OC(=O)\C=C\C1=CC=CC=C1O

$$$$
DB01028
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.9691 1.4551 -1.2838 0
M  V30 2 C -0.7184 0.1745 -1.3478 0
M  V30 3 Cl -0.2547 -0.0923 -3.0569 0
M  V30 4 C 0.4985 0.499 -0.464 0
M  V30 5 F 1.4369 -0.4805 -0.5687 0
M  V30 6 F 1.1028 1.6475 -0.8601 0
M  V30 7 O 0.1762 0.6604 0.9171 0
M  V30 8 C 0.1877 -0.5594 1.6392 0
M  V30 9 H -1.1985 -0.7465 -1.0076 0
M  V30 10 H -0.4792 -1.2958 1.1825 0
M  V30 11 H 1.2043 -0.9584 1.7052 0
M  V30 12 H -0.1644 -0.3584 2.6548 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 2 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01028

>  <SMILES>
COC(F)(F)C(Cl)Cl

$$$$
DB01086
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1556 -0.0778 -2.4143 0
M  V30 2 C -0.0684 0.4002 -1.2943 0
M  V30 3 O -0.3321 1.6867 -0.9542 0
M  V30 4 C 0.3495 -0.3816 -0.0989 0
M  V30 5 C -0.7449 2.5438 -2.0288 0
M  V30 6 C 0.6617 -1.7353 -0.2684 0
M  V30 7 C 0.4367 0.1824 1.179 0
M  V30 8 C -2.2465 2.4513 -2.2241 0
M  V30 9 C 1.0587 -2.5109 0.826 0
M  V30 10 C 0.835 -0.6018 2.2679 0
M  V30 11 C 1.1584 -1.9499 2.1005 0
M  V30 12 N 1.5279 -2.7243 3.1829 0
M  V30 13 H -0.2046 2.3125 -2.9539 0
M  V30 14 H -0.4731 3.5658 -1.7449 0
M  V30 15 H 0.5954 -2.1956 -1.2522 0
M  V30 16 H 0.1963 1.2288 1.3476 0
M  V30 17 H -2.58 3.1447 -3.0012 0
M  V30 18 H -2.5439 1.4373 -2.5093 0
M  V30 19 H -2.7706 2.6865 -1.2919 0
M  V30 20 H 1.29 -3.5614 0.6704 0
M  V30 21 H 0.8903 -0.1456 3.2531 0
M  V30 22 H 1.6449 -2.3099 4.0972 0
M  V30 23 H 1.8047 -3.6877 3.0547 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 13 1 5 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01086

>  <SMILES>
CCOC(=O)C1=CC=C(N)C=C1

$$$$
DB01364
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9335 0.3888 1.7119 0
M  V30 2 C 0.4923 -0.2863 0.5193 0 CFG=2
M  V30 3 C 0.5745 0.652 -0.6782 0
M  V30 4 C -0.8944 -0.9505 0.8278 0 CFG=1
M  V30 5 C 1.6005 1.6141 -0.739 0
M  V30 6 C -0.285 0.5446 -1.7827 0
M  V30 7 N -0.8317 -1.8616 1.9971 0
M  V30 8 C -1.9678 0.0898 1.1841 0
M  V30 9 C 1.7291 2.4688 -1.8361 0
M  V30 10 C -0.1571 1.4008 -2.8809 0
M  V30 11 C -0.2145 -3.1412 1.6761 0
M  V30 12 C 0.8452 2.3659 -2.905 0
M  V30 13 H 0.4989 1.2597 1.7125 0
M  V30 14 H 1.2246 -1.0792 0.3276 0
M  V30 15 H -1.2495 -1.5137 -0.0429 0
M  V30 16 H 2.3213 1.6982 0.0732 0
M  V30 17 H -1.0696 -0.2064 -1.8178 0
M  V30 18 H -0.2647 -1.3953 2.7127 0
M  V30 19 H -1.7102 0.6547 2.087 0
M  V30 20 H -2.1194 0.8081 0.3733 0
M  V30 21 H -2.9331 -0.3981 1.3644 0
M  V30 22 H 2.5256 3.2082 -1.8573 0
M  V30 23 H -0.839 1.3076 -3.7227 0
M  V30 24 H -0.2356 -3.7829 2.5626 0
M  V30 25 H -0.766 -3.6593 0.8852 0
M  V30 26 H 0.8305 -3.033 1.3727 0
M  V30 27 H 0.9449 3.0279 -3.7609 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 10 12
M  V30 13 1 1 13
M  V30 14 1 2 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01364

>  <SMILES>
CN[C@@H](C)[C@H](O)C1=CC=CC=C1

$$$$
DB01472
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7256 0.5426 0.4651 0
M  V30 2 C 2.4366 0.2124 0.1488 0
M  V30 3 C 4.4155 -0.335 1.3456 0
M  V30 4 C 1.7986 1.1079 -0.7116 0
M  V30 5 C 1.7399 -0.9068 0.6027 0
M  V30 6 C 0.479 0.8931 -1.1166 0
M  V30 7 C 0.4176 -1.1248 0.1988 0
M  V30 8 C -0.2255 -0.2271 -0.6629 0
M  V30 9 C -1.6547 -0.463 -1.0912 0
M  V30 10 C -2.6908 -0.2194 0.0274 0 CFG=2
M  V30 11 N -4.0293 -0.6409 -0.4106 0
M  V30 12 C -2.7645 1.2509 0.4408 0
M  V30 13 H 3.923 -0.382 2.3226 0
M  V30 14 H 5.4211 0.0681 1.4993 0
M  V30 15 H 4.5204 -1.3325 0.9064 0
M  V30 16 H 2.3351 1.9832 -1.0698 0
M  V30 17 H 2.1935 -1.6306 1.2712 0
M  V30 18 H 0.0087 1.6104 -1.7853 0
M  V30 19 H -0.107 -2.0055 0.5637 0
M  V30 20 H -1.7269 -1.5006 -1.4455 0
M  V30 21 H -1.8901 0.1622 -1.963 0
M  V30 22 H -2.4308 -0.814 0.911 0
M  V30 23 H -4.0026 -1.615 -0.7095 0
M  V30 24 H -4.3123 -0.0999 -1.2272 0
M  V30 25 H -2.9963 1.898 -0.4126 0
M  V30 26 H -1.8171 1.5878 0.8738 0
M  V30 27 H -3.539 1.4053 1.2009 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 7 8
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01472

>  <SMILES>
COC1=CC=C(CC(C)N)C=C1

$$$$
DB01563
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1428 -0.1784 1.1603 0
M  V30 2 C 0.3611 -0.1326 0.9785 0
M  V30 3 Cl -0.3028 -1.7783 1.2627 0
M  V30 4 Cl -0.3077 0.9586 2.2406 0
M  V30 5 C -0.0468 0.3814 -0.4475 0
M  V30 6 O -1.4532 0.4003 -0.6746 0
M  V30 7 O 0.4943 -0.3998 -1.5056 0
M  V30 8 H 0.3202 1.4065 -0.5768 0
M  V30 9 H -1.7901 -0.464 -0.3746 0
M  V30 10 H 0.3497 0.1257 -2.3117 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01563

>  <SMILES>
OC(O)C(Cl)(Cl)Cl

$$$$
DB01010
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1856 0.5433 -2.4079 0
M  V30 2 C -2.2123 -0.2522 -1.882 0
M  V30 3 C -1.3424 0.3336 -0.9607 0
M  V30 4 C -2.0909 -1.5848 -2.2454 0
M  V30 5 C -0.3165 -0.4174 -0.3761 0
M  V30 6 C -1.0777 -2.3474 -1.6752 0
M  V30 7 N 0.6714 0.177 0.6454 0 CHG=1
M  V30 8 C -0.1994 -1.7702 -0.7501 0
M  V30 9 C 0.3565 1.6695 0.9051 0
M  V30 10 C 2.077 0.0375 0.0631 0
M  V30 11 C 0.5269 -0.6165 1.943 0
M  V30 12 C 1.2863 2.3446 1.9067 0
M  V30 13 H -3.7278 0.0299 -3.0335 0
M  V30 14 H -1.5183 1.3802 -0.7417 0
M  V30 15 H -2.7682 -2.0411 -2.9627 0
M  V30 16 H -0.97 -3.3954 -1.9509 0
M  V30 17 H 0.5719 -2.4149 -0.3382 0
M  V30 18 H -0.6701 1.7274 1.2854 0
M  V30 19 H 0.4348 2.1936 -0.0546 0
M  V30 20 H 2.2931 -1.0149 -0.1384 0
M  V30 21 H 2.7997 0.3954 0.8003 0
M  V30 22 H 2.1359 0.6302 -0.8548 0
M  V30 23 H 1.2649 -0.2521 2.6616 0
M  V30 24 H 0.7304 -1.6742 1.7565 0
M  V30 25 H -0.4881 -0.4769 2.3274 0
M  V30 26 H 2.3266 2.349 1.5727 0
M  V30 27 H 0.9866 3.3921 2.0241 0
M  V30 28 H 1.2338 1.8879 2.8981 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 8
M  V30 13 1 1 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01010

>  <SMILES>
CC[N+](C)(C)C1=CC(O)=CC=C1

$$$$
DB01031
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7044 -1.9578 -2.2713 0
M  V30 2 C 1.3971 -0.9596 -2.1741 0
M  V30 3 O 1.2329 0.0794 -1.3325 0
M  V30 4 N 2.4936 -0.7526 -2.9379 0
M  V30 5 C 0.1022 0.1001 -0.4196 0
M  V30 6 C -1.1679 0.1574 -1.1814 0
M  V30 7 C 0.1464 -1.0976 0.5523 0
M  V30 8 C 0.2784 1.4152 0.3759 0
M  V30 9 C -2.1948 0.2007 -1.8036 0
M  V30 10 C -0.807 -0.9551 1.74 0
M  V30 11 C -0.6787 1.5534 1.5583 0
M  V30 12 C -0.5873 0.3522 2.4908 0
M  V30 13 H 2.7462 -1.4464 -3.6247 0
M  V30 14 H 3.0332 0.0911 -2.8297 0
M  V30 15 H 1.1719 -1.2179 0.927 0
M  V30 16 H -0.0916 -2.0351 0.0371 0
M  V30 17 H 1.3108 1.4726 0.7489 0
M  V30 18 H 0.1641 2.2815 -0.2895 0
M  V30 19 H -3.1015 0.2276 -2.3625 0
M  V30 20 H -1.8454 -1.008 1.3914 0
M  V30 21 H -0.6628 -1.7982 2.4256 0
M  V30 22 H -1.7083 1.6631 1.1974 0
M  V30 23 H -0.4419 2.4674 2.115 0
M  V30 24 H 0.3991 0.3362 2.9703 0
M  V30 25 H -1.3293 0.4483 3.2915 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 3 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01031

>  <SMILES>
NC(=O)OC1(CCCCC1)C#C

$$$$
DB01189
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.5011 -1.6711 -1.3367 0
M  V30 2 C -0.3826 -1.323 -0.3737 0
M  V30 3 F -0.9976 -2.4485 0.0542 0
M  V30 4 F -1.3303 -0.5578 -0.9699 0
M  V30 5 C 0.2956 -0.5685 0.7821 0 CFG=1
M  V30 6 F 1.2061 -1.3945 1.3804 0
M  V30 7 O 1.0362 0.593 0.4121 0
M  V30 8 C 0.2193 1.5693 -0.1965 0
M  V30 9 F -0.962 1.6238 0.4596 0
M  V30 10 F 0.8238 2.766 -0.0228 0
M  V30 11 H -0.4392 -0.3131 1.5528 0
M  V30 12 H 0.0672 1.3838 -1.2636 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 5 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01189

>  <SMILES>
FC(F)OC(F)C(F)(F)F

$$$$
DB01702
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -1.0188 3.3732 0
M  V30 2 C -0.5617 -0.0862 2.8213 0
M  V30 3 O -1.8893 0.0982 2.9728 0
M  V30 4 C 0.0767 0.9351 1.9195 0
M  V30 5 C 0.1052 0.4999 0.4774 0
M  V30 6 C 1.1789 -0.2581 -0.0137 0
M  V30 7 C -0.9559 0.8276 -0.3847 0
M  V30 8 C 1.1857 -0.6574 -1.3438 0
M  V30 9 C -0.9474 0.4051 -1.7164 0
M  V30 10 O 2.2702 -1.3329 -1.8244 0
M  V30 11 C 0.1185 -0.3495 -2.1817 0
M  V30 12 O 0.0885 -0.8159 -3.4641 0
M  V30 13 H -2.166 -0.6509 3.5415 0
M  V30 14 H 1.0934 1.1259 2.2844 0
M  V30 15 H -0.4491 1.892 2.026 0
M  V30 16 H 2.0128 -0.5262 0.6304 0
M  V30 17 H -1.8025 1.406 -0.0185 0
M  V30 18 H -1.7762 0.6471 -2.375 0
M  V30 19 H 2.4041 -1.0099 -2.7344 0
M  V30 20 H 0.4641 -1.715 -3.4282 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 9 11
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01702

>  <SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1

$$$$
DB01202
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0779 2.2626 -0.0779 0
M  V30 2 C 0.6674 1.2424 -0.3867 0
M  V30 3 N 0.1918 -0.0572 -0.2871 0
M  V30 4 C 2.0777 1.175 -0.9188 0
M  V30 5 C -1.0638 -0.4447 0.3741 0 CFG=2
M  V30 6 C 1.1844 -1.0289 -0.6727 0
M  V30 7 C 2.1507 -0.2233 -1.5181 0
M  V30 8 C -2.3184 -0.0203 -0.425 0
M  V30 9 C -1.1637 0.0219 1.8351 0
M  V30 10 O -3.4572 -0.0347 0.0361 0
M  V30 11 N -2.1295 0.2255 -1.7558 0
M  V30 12 C -0.042 -0.5154 2.7129 0
M  V30 13 H 2.2531 1.9501 -1.6685 0
M  V30 14 H 2.7753 1.2914 -0.0837 0
M  V30 15 H -1.09 -1.5432 0.3625 0
M  V30 16 H 1.6629 -1.4189 0.2313 0
M  V30 17 H 0.7262 -1.8464 -1.2364 0
M  V30 18 H 1.7987 -0.1932 -2.557 0
M  V30 19 H 3.1633 -0.6362 -1.518 0
M  V30 20 H -2.1189 -0.3119 2.2597 0
M  V30 21 H -1.174 1.1164 1.8921 0
M  V30 22 H -2.9306 0.4899 -2.3118 0
M  V30 23 H -1.2005 0.3029 -2.1426 0
M  V30 24 H -0.0028 -1.6086 2.6743 0
M  V30 25 H -0.2051 -0.219 3.7541 0
M  V30 26 H 0.9313 -0.1223 2.4046 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 6 7
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01202

>  <SMILES>
CC[C@H](N1CCCC1=O)C(N)=O

$$$$
DB00916
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.0594 2.0388 0.8621 0
M  V30 2 N 1.9365 1.5402 0.9962 0 CHG=1
M  V30 3 O 1.1613 1.756 1.9348 0 CHG=-1
M  V30 4 C 1.5062 0.6565 -0.0311 0
M  V30 5 N 0.4207 -0.1851 0.0226 0
M  V30 6 C 2.0807 0.4684 -1.2613 0
M  V30 7 C 0.3759 -0.8396 -1.1993 0
M  V30 8 C -0.4757 -0.4353 1.1433 0
M  V30 9 N 1.3722 -0.457 -1.9768 0
M  V30 10 C -0.6529 -1.845 -1.5778 0
M  V30 11 C -1.6282 0.563 1.2207 0
M  V30 12 O -2.6314 0.2252 0.2673 0
M  V30 13 H 2.9598 0.9483 -1.6736 0
M  V30 14 H 0.1262 -0.4193 2.0569 0
M  V30 15 H -0.8594 -1.4561 1.0447 0
M  V30 16 H -0.4749 -2.2024 -2.5973 0
M  V30 17 H -1.6561 -1.4127 -1.5489 0
M  V30 18 H -0.6159 -2.7116 -0.9113 0
M  V30 19 H -2.0895 0.5159 2.2122 0
M  V30 20 H -1.3046 1.5902 1.0292 0
M  V30 21 H -3.3255 0.9063 0.3274 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 7 9
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 10 16
M  V30 17 1 10 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00916

>  <SMILES>
CC1=NC=C(N1CCO)[N+]([O-])=O

$$$$
DB00996
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7215 -3.0533 0.0782 0
M  V30 2 C -0.5256 -2.7604 0.3631 0
M  V30 3 O 0.5491 -3.3362 0.0693 0 CHG=-1
M  V30 4 C -0.3779 -1.3902 1.0229 0
M  V30 5 C -0.3455 -0.2631 -0.0548 0
M  V30 6 C 1.0397 -0.1981 -0.7575 0
M  V30 7 C -0.5947 1.0984 0.651 0
M  V30 8 C -1.4652 -0.5765 -1.092 0
M  V30 9 C 2.1836 0.2188 0.17 0
M  V30 10 C 0.5348 1.4984 1.6029 0
M  V30 11 N -1.6461 0.4968 -2.1006 0 CHG=1
M  V30 12 C 1.882 1.5296 0.8889 0
M  V30 13 H -1.2385 -1.2479 1.6906 0
M  V30 14 H 0.5076 -1.391 1.6652 0
M  V30 15 H 1.2847 -1.1588 -1.2234 0
M  V30 16 H 1.0075 0.5321 -1.5751 0
M  V30 17 H -1.5422 1.0715 1.2032 0
M  V30 18 H -0.6916 1.8997 -0.0909 0
M  V30 19 H -2.4418 -0.6868 -0.6092 0
M  V30 20 H -1.2372 -1.4609 -1.6933 0
M  V30 21 H 2.3869 -0.5687 0.9034 0
M  V30 22 H 3.1018 0.3328 -0.4181 0
M  V30 23 H 0.323 2.4899 2.0202 0
M  V30 24 H 0.5796 0.8078 2.4524 0
M  V30 25 H -1.9581 1.372 -1.6725 0
M  V30 26 H -2.3651 0.1916 -2.7662 0
M  V30 27 H -0.782 0.6527 -2.6279 0
M  V30 28 H 1.8839 2.3491 0.1592 0
M  V30 29 H 2.6779 1.747 1.6101 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00996

>  <SMILES>
NCC1(CC(O)=O)CCCCC1

$$$$
DB01367
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0 -0.3952 1.5815 0
M  V30 2 C -0.2538 -0.6981 0.1784 0 CFG=1
M  V30 3 C 0.2173 -1.5949 2.3779 0
M  V30 4 C -0.5424 0.533 -0.642 0
M  V30 5 C 0.9728 -1.2527 -0.5818 0
M  V30 6 C 0.4443 -1.2158 3.7786 0
M  V30 7 C 0.0407 0.4295 -1.912 0
M  V30 8 C -1.3146 1.6348 -0.3055 0
M  V30 9 C 0.7784 -0.8642 -2.0543 0
M  V30 10 C 0.6308 -0.905 4.9239 0
M  V30 11 C -0.1323 1.4201 -2.8641 0
M  V30 12 C -1.4836 2.6455 -1.2541 0
M  V30 13 C -0.8966 2.5386 -2.5244 0
M  V30 14 H 0.8154 0.2107 1.6551 0
M  V30 15 H -1.1098 -1.3773 0.0726 0
M  V30 16 H 1.0852 -2.1572 2.0163 0
M  V30 17 H -0.6576 -2.2522 2.3205 0
M  V30 18 H 1.8963 -0.7824 -0.213 0
M  V30 19 H 1.0905 -2.334 -0.4555 0
M  V30 20 H -1.7776 1.7091 0.674 0
M  V30 21 H 0.1585 -1.5971 -2.5806 0
M  V30 22 H 1.7377 -0.7461 -2.5655 0
M  V30 23 H 0.7904 -0.6224 5.9387 0
M  V30 24 H 0.3109 1.3344 -3.8506 0
M  V30 25 H -2.0808 3.5201 -1.0084 0
M  V30 26 H -1.0444 3.3327 -3.2522 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 3 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 7 9
M  V30 14 1 12 13
M  V30 15 1 1 14
M  V30 16 1 2 15
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01367

>  <SMILES>
C#CCN[C@@H]1CCC2=CC=CC=C12

$$$$
DB01664
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.44 -0.6292 -0.6292 0
M  V30 2 C 1.8575 -1.0999 0.3289 0
M  V30 3 N 2.3971 -1.77 1.3911 0
M  V30 4 C 0.412 -1.0497 0.5529 0
M  V30 5 O 1.3984 -2.1806 2.2993 0
M  V30 6 C 0.2562 -1.7058 1.6996 0
M  V30 7 C -0.5635 -0.4199 -0.3697 0
M  V30 8 C -0.4278 1.1092 -0.4688 0 CFG=2
M  V30 9 N -0.7239 1.7964 0.8107 0
M  V30 10 C -1.4106 1.5942 -1.5369 0
M  V30 11 O -2.5864 1.8809 -1.3629 0
M  V30 12 O -0.874 1.6353 -2.772 0
M  V30 13 H 3.369 -1.9881 1.5482 0
M  V30 14 H -0.6538 -1.9217 2.2332 0
M  V30 15 H -1.5847 -0.6795 -0.0583 0
M  V30 16 H -0.4402 -0.8648 -1.3658 0
M  V30 17 H 0.5825 1.4028 -0.7739 0
M  V30 18 H -1.7187 1.6913 1.0197 0
M  V30 19 H -0.2081 1.3609 1.5717 0
M  V30 20 H -1.5977 1.9784 -3.3366 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 5 6
M  V30 13 1 3 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01664

>  <SMILES>
N[C@@H](CC1=CONC1=O)C(O)=O

$$$$
DB01631
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1573 0.2307 -1.6162 0
M  V30 2 C -3.2594 -0.9322 -1.2534 0
M  V30 3 O -4.1131 -1.8484 -1.7935 0
M  V30 4 C -2.488 -1.5711 -0.1208 0
M  V30 5 C -4.9046 -1.3403 -2.8681 0
M  V30 6 C -1.2885 -0.7389 0.3348 0
M  V30 7 C -0.1347 -0.7802 -0.673 0
M  V30 8 C 1.0399 0.1251 -0.2869 0
M  V30 9 C 1.7433 -0.3105 1.0011 0
M  V30 10 C 3.0469 0.4497 1.2655 0
M  V30 11 C 2.8366 1.9414 1.5284 0
M  V30 12 C 4.1431 2.6294 1.8937 0
M  V30 13 H -2.1506 -2.5658 -0.4328 0
M  V30 14 H -3.1836 -1.6868 0.7181 0
M  V30 15 H -5.5431 -2.1504 -3.2309 0
M  V30 16 H -5.5452 -0.5241 -2.5196 0
M  V30 17 H -4.2652 -1.008 -3.6919 0
M  V30 18 H -0.945 -1.1409 1.2947 0
M  V30 19 H -1.5925 0.2997 0.5113 0
M  V30 20 H -0.495 -0.4631 -1.6586 0
M  V30 21 H 0.2193 -1.8122 -0.7859 0
M  V30 22 H 0.6801 1.1559 -0.1911 0
M  V30 23 H 1.7631 0.1158 -1.1116 0
M  V30 24 H 1.9783 -1.38 0.9379 0
M  V30 25 H 1.0741 -0.1818 1.8594 0
M  V30 26 H 3.7296 0.3153 0.4178 0
M  V30 27 H 3.5351 -0.0026 2.1377 0
M  V30 28 H 2.4203 2.4296 0.6409 0
M  V30 29 H 2.1179 2.0787 2.3446 0
M  V30 30 H 3.9723 3.6954 2.0744 0
M  V30 31 H 4.5745 2.1963 2.8018 0
M  V30 32 H 4.8753 2.5346 1.0857 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 9 25
M  V30 25 1 10 26
M  V30 26 1 10 27
M  V30 27 1 11 28
M  V30 28 1 11 29
M  V30 29 1 12 30
M  V30 30 1 12 31
M  V30 31 1 12 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01631

>  <SMILES>
CCCCCCCCC(=O)OC

$$$$
DB01446
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.4875 1.8008 -1.0958 0
M  V30 2 C -0.1463 2.0412 -0.9123 0
M  V30 3 C -1.7568 0.4687 -0.9357 0
M  V30 4 C 0.454 0.8157 -0.623 0
M  V30 5 C 0.5723 3.2408 -0.9813 0
M  V30 6 C -0.5754 -0.1808 -0.6329 0
M  V30 7 C 1.8451 0.7883 -0.3927 0
M  V30 8 C 1.9492 3.1857 -0.7477 0
M  V30 9 C -0.4084 -1.648 -0.379 0
M  V30 10 C 2.5793 1.9784 -0.4575 0
M  V30 11 C -0.2052 -2.0045 1.1094 0 CFG=2
M  V30 12 N 0.1336 -3.4288 1.2625 0
M  V30 13 C -1.4509 -1.7194 1.9496 0
M  V30 14 H -2.1702 2.5112 -1.3198 0
M  V30 15 H -2.7661 0.0951 -1.0471 0
M  V30 16 H 0.0844 4.1832 -1.2075 0
M  V30 17 H 2.3479 -0.1465 -0.1646 0
M  V30 18 H 2.5362 4.1002 -0.7933 0
M  V30 19 H 0.457 -1.9951 -0.9595 0
M  V30 20 H -1.2767 -2.1901 -0.7771 0
M  V30 21 H 3.6513 1.9573 -0.2785 0
M  V30 22 H 0.6273 -1.4215 1.5198 0
M  V30 23 H 0.9573 -3.645 0.7027 0
M  V30 24 H -0.6222 -4.0035 0.8913 0
M  V30 25 H -2.326 -2.2571 1.5676 0
M  V30 26 H -1.6868 -0.6504 1.9573 0
M  V30 27 H -1.2977 -2.0226 2.9918 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 4 6
M  V30 14 1 8 10
M  V30 15 1 1 14
M  V30 16 1 3 15
M  V30 17 1 5 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01446

>  <SMILES>
CC(N)CC1=CNC2=CC=CC=C12

$$$$
DB01506
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.8667 -1.3398 1.0244 0
M  V30 2 C -0.2279 -0.2104 0.3202 0
M  V30 3 C 0.7389 -0.797 -0.7267 0
M  V30 4 C -1.3225 0.6227 -0.4019 0
M  V30 5 C 0.4651 0.7003 1.3737 0
M  V30 6 C 2.1047 -0.4719 -0.7861 0
M  V30 7 C 0.2539 -1.717 -1.6804 0
M  V30 8 C -2.2864 1.3441 0.5443 0
M  V30 9 C -0.5008 1.4124 2.3248 0
M  V30 10 C 2.9415 -1.0289 -1.7601 0
M  V30 11 C 1.0883 -2.274 -2.6525 0
M  V30 12 C -1.5492 2.2091 1.5584 0
M  V30 13 C 2.4336 -1.9271 -2.6935 0
M  V30 14 H -0.1401 -1.8925 1.4777 0
M  V30 15 H -1.4777 -1.0047 1.7634 0
M  V30 16 H -1.9162 -0.006 -1.078 0
M  V30 17 H -0.8384 1.3748 -1.041 0
M  V30 18 H 1.1872 0.1239 1.9672 0
M  V30 19 H 1.0387 1.4842 0.8607 0
M  V30 20 H 2.5562 0.2183 -0.08 0
M  V30 21 H -0.7929 -2.0166 -1.6587 0
M  V30 22 H -2.9142 0.6144 1.0689 0
M  V30 23 H -2.9664 1.9727 -0.0423 0
M  V30 24 H -0.9906 0.6898 2.9869 0
M  V30 25 H 0.0656 2.0905 2.9741 0
M  V30 26 H 3.9942 -0.7595 -1.786 0
M  V30 27 H 0.6839 -2.981 -3.3716 0
M  V30 28 H -1.0629 3.0434 1.0379 0
M  V30 29 H -2.2663 2.6486 2.261 0
M  V30 30 H 3.0856 -2.359 -3.4472 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 9 12
M  V30 14 1 11 13
M  V30 15 1 1 14
M  V30 16 1 1 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01506

>  <SMILES>
NC1(CCCCC1)C1=CC=CC=C1

$$$$
DB01230
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3179 -1.7495 -2.3862 0
M  V30 2 C 0.9629 -0.8941 -1.7949 0
M  V30 3 N 2.3206 -0.9147 -1.6184 0
M  V30 4 C 0.3892 0.3697 -1.1774 0 CFG=2
M  V30 5 C 2.592 0.167 -0.9908 0
M  V30 6 O 1.579 1.0034 -0.6804 0
M  V30 7 C -0.6407 0.1321 -0.0931 0
M  V30 8 N 3.7925 0.6041 -0.5859 0
M  V30 9 C -0.4243 0.5154 1.24 0
M  V30 10 C -1.8679 -0.4684 -0.4219 0
M  V30 11 C -1.4005 0.2951 2.2148 0
M  V30 12 C -2.8421 -0.6889 0.5536 0
M  V30 13 C -2.608 -0.3073 1.8717 0
M  V30 14 H -0.0232 1.0104 -1.9644 0
M  V30 15 H 3.8852 1.4816 -0.0964 0
M  V30 16 H 4.6143 0.0456 -0.7691 0
M  V30 17 H 0.5072 0.9915 1.5386 0
M  V30 18 H -2.0736 -0.7807 -1.4453 0
M  V30 19 H -1.217 0.5945 3.2436 0
M  V30 20 H -3.7827 -1.1622 0.2832 0
M  V30 21 H -3.3658 -0.4805 2.6313 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 5 6
M  V30 14 1 12 13
M  V30 15 1 4 14
M  V30 16 1 8 15
M  V30 17 1 8 16
M  V30 18 1 9 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01230

>  <SMILES>
NC1=NC(=O)C(O1)C1=CC=CC=C1

$$$$
DB01447
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.315 -1.1031 -1.4973 0
M  V30 2 C -0.1539 -0.4152 -2.6502 0
M  V30 3 C 0.4981 -0.4048 -0.5546 0 CFG=2
M  V30 4 N 0.4388 0.7299 -2.6393 0
M  V30 5 N -0.6506 -1.0481 -3.7211 0
M  V30 6 C -0.1579 -0.3484 0.8066 0
M  V30 7 C 0.6851 0.9652 -1.2024 0 CFG=2
M  V30 8 C -1.5474 -0.2076 0.946 0
M  V30 9 C 0.6318 -0.402 1.9657 0
M  V30 10 C 2.0804 1.5341 -1.0047 0
M  V30 11 C -2.1321 -0.1323 2.2115 0
M  V30 12 C 0.0453 -0.3265 3.2306 0
M  V30 13 C -1.3359 -0.1923 3.353 0
M  V30 14 H 1.4418 -0.9616 -0.4851 0
M  V30 15 H -0.5794 -0.6126 -4.6283 0
M  V30 16 H -1.1008 -1.9444 -3.6201 0
M  V30 17 H -0.0532 1.6946 -0.8452 0
M  V30 18 H -2.1843 -0.156 0.0649 0
M  V30 19 H 1.7126 -0.5042 1.8922 0
M  V30 20 H 2.1829 2.4906 -1.5286 0
M  V30 21 H 2.8466 0.8605 -1.4036 0
M  V30 22 H 2.2889 1.7023 0.0564 0
M  V30 23 H -3.2099 -0.0262 2.305 0
M  V30 24 H 0.6667 -0.3722 4.1213 0
M  V30 25 H -1.7922 -0.1339 4.3377 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 4 7
M  V30 14 1 12 13
M  V30 15 1 3 14
M  V30 16 1 5 15
M  V30 17 1 5 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01447

>  <SMILES>
CC1N=C(N)OC1C1=CC=CC=C1

$$$$
DB01121
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.7407 -1.2457 1.2457 0
M  V30 2 C -2.8766 -0.3916 1.1225 0
M  V30 3 N -1.7932 -0.4157 0.2887 0
M  V30 4 N -2.968 0.7696 1.8303 0
M  V30 5 C -1.3281 -1.5243 -0.3981 0
M  V30 6 O -1.7562 -2.669 -0.2871 0
M  V30 7 C -0.212 -1.2066 -1.3835 0
M  V30 8 C 0.888 -0.3396 -0.8151 0
M  V30 9 C 1.1466 0.9286 -1.3537 0
M  V30 10 C 1.6599 -0.7926 0.2643 0
M  V30 11 C 2.1494 1.7336 -0.8116 0
M  V30 12 C 2.6609 0.0153 0.8042 0
M  V30 13 C 2.9037 1.2783 0.2681 0
M  V30 14 H -1.2867 0.4472 0.1887 0
M  V30 15 H -2.2438 1.4675 1.8781 0
M  V30 16 H -3.7628 0.8528 2.4518 0
M  V30 17 H -0.6721 -0.7265 -2.2557 0
M  V30 18 H 0.2292 -2.148 -1.7324 0
M  V30 19 H 0.577 1.2981 -2.2042 0
M  V30 20 H 1.4879 -1.78 0.6912 0
M  V30 21 H 2.3501 2.7139 -1.2372 0
M  V30 22 H 3.2565 -0.3442 1.6399 0
M  V30 23 H 3.6892 1.9034 0.6856 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 4 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01121

>  <SMILES>
NC(=O)NC(=O)CC1=CC=CC=C1

$$$$
DB01296
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0995 0.7853 -0.7853 0
M  V30 2 C 1.6061 -0.2789 0.0192 0 CFG=1
M  V30 3 C -0.2411 1.2153 -0.5071 0 CFG=1
M  V30 4 O 1.8551 0.1675 1.3461 0
M  V30 5 C 0.7007 -1.5422 -0.0214 0 CFG=2
M  V30 6 C -1.2489 0.0502 -0.4621 0 CFG=2
M  V30 7 C -0.3061 2.1288 0.7268 0
M  V30 8 N 0.7523 -2.2203 -1.3342 0
M  V30 9 C -0.7379 -1.1344 0.3753 0 CFG=2
M  V30 10 O -1.5092 -0.4279 -1.7934 0
M  V30 11 O 0.6267 3.1978 0.5819 0
M  V30 12 O -0.7602 -0.8099 1.7727 0
M  V30 13 H 2.5875 -0.5361 -0.3936 0
M  V30 14 H -0.4909 1.8494 -1.3675 0
M  V30 15 H 1.1265 -0.172 1.9019 0
M  V30 16 H 1.0788 -2.2481 0.7287 0
M  V30 17 H -2.2055 0.4061 -0.0625 0
M  V30 18 H -1.3047 2.5672 0.8228 0
M  V30 19 H -0.0804 1.6216 1.6647 0
M  V30 20 H 0.1118 -3.0136 -1.3324 0
M  V30 21 H 0.3593 -1.5768 -2.0319 0
M  V30 22 H -1.3968 -2.0016 0.2382 0
M  V30 23 H -1.7336 0.3391 -2.3513 0
M  V30 24 H 1.4855 2.7649 0.398 0
M  V30 25 H -1.6778 -0.9365 2.0813 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01296

>  <SMILES>
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
DB01509
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6057 1.1048 -1.9735 0
M  V30 2 C 1.438 1.0903 -1.2761 0
M  V30 3 C 2.2558 1.9771 -3.0681 0
M  V30 4 C 0.4663 1.8646 -1.8637 0
M  V30 5 C 1.2065 0.3934 -0.1086 0
M  V30 6 O 0.8994 2.4646 -3.0044 0
M  V30 7 C -0.7918 1.9865 -1.3171 0
M  V30 8 C -0.0651 0.4904 0.4792 0
M  V30 9 C -1.057 1.2911 -0.133 0
M  V30 10 C -0.3741 -0.2583 1.7559 0
M  V30 11 C -1.3117 -1.469 1.5588 0 CFG=2
M  V30 12 N -1.7051 -2.0314 2.8585 0
M  V30 13 C -0.66 -2.5801 0.7349 0
M  V30 14 H 2.3875 1.4294 -4.0084 0
M  V30 15 H 2.9372 2.8357 -3.0634 0
M  V30 16 H 1.9929 -0.2115 0.3299 0
M  V30 17 H -1.5492 2.601 -1.7903 0
M  V30 18 H -2.0448 1.3745 0.3169 0
M  V30 19 H -0.83 0.4556 2.4558 0
M  V30 20 H 0.5611 -0.5812 2.2327 0
M  V30 21 H -2.2271 -1.1507 1.0465 0
M  V30 22 H -2.1282 -1.3049 3.4349 0
M  V30 23 H -0.8784 -2.3504 3.3629 0
M  V30 24 H 0.2781 -2.9198 1.188 0
M  V30 25 H -0.4415 -2.2411 -0.2828 0
M  V30 26 H -1.3263 -3.4462 0.6499 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 4 6
M  V30 14 1 8 9
M  V30 15 1 3 14
M  V30 16 1 3 15
M  V30 17 1 5 16
M  V30 18 1 7 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01509

>  <SMILES>
CC(N)CC1=CC2=C(OCO2)C=C1

$$$$
DB01043
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.7142 -1.2765 0.2392 0
M  V30 2 C -1.401 -0.6333 0.2669 0 CFG=2
M  V30 3 C -1.3375 0.4612 -0.8193 0
M  V30 4 C -0.3042 -1.6832 -0.0097 0
M  V30 5 C -1.1485 0.0094 1.6471 0
M  V30 6 C 0.0476 1.1504 -0.8122 0 CFG=2
M  V30 7 C 1.0943 -1.0218 0.0078 0 CFG=1
M  V30 8 C 0.2329 0.6835 1.6694 0 CFG=2
M  V30 9 C 1.1347 0.0822 -1.0744 0
M  V30 10 C 0.287 1.7698 0.5834 0
M  V30 11 C 0.1031 2.2376 -1.8897 0
M  V30 12 C 1.3177 -0.369 1.3909 0
M  V30 13 C 2.1784 -2.0691 -0.2638 0
M  V30 14 H -3.4397 -0.5917 0.4489 0
M  V30 15 H -2.7701 -1.9814 0.9736 0
M  V30 16 H -2.1249 1.2089 -0.6502 0
M  V30 17 H -1.5306 0.0239 -1.8087 0
M  V30 18 H -0.4768 -2.1631 -0.9831 0
M  V30 19 H -0.3463 -2.4824 0.7433 0
M  V30 20 H -1.9238 0.7537 1.8727 0
M  V30 21 H -1.1999 -0.7486 2.4399 0
M  V30 22 H 0.4046 1.1373 2.6521 0
M  V30 23 H 2.1262 0.5547 -1.0884 0
M  V30 24 H 0.9884 -0.3631 -2.0677 0
M  V30 25 H 1.2625 2.2723 0.6134 0
M  V30 26 H -0.4686 2.538 0.7927 0
M  V30 27 H -0.0647 1.8151 -2.8865 0
M  V30 28 H -0.6615 3.0034 -1.7184 0
M  V30 29 H 1.0787 2.7361 -1.8982 0
M  V30 30 H 1.3003 -1.1332 2.1787 0
M  V30 31 H 2.308 0.1027 1.4325 0
M  V30 32 H 3.1761 -1.6166 -0.255 0
M  V30 33 H 2.1634 -2.8593 0.4949 0
M  V30 34 H 2.0347 -2.5421 -1.2415 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 7 9
M  V30 14 1 8 10
M  V30 15 1 8 12
M  V30 16 1 1 14
M  V30 17 1 1 15
M  V30 18 1 3 16
M  V30 19 1 3 17
M  V30 20 1 4 18
M  V30 21 1 4 19
M  V30 22 1 5 20
M  V30 23 1 5 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 6 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01043

>  <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

$$$$
DB00945
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7908 0.0 -2.2946 0
M  V30 2 C 0.5868 0.9811 -1.6037 0
M  V30 3 O 0.5276 2.2058 -2.1619 0
M  V30 4 C 0.3855 1.0159 -0.1312 0
M  V30 5 C 0.3338 -0.171 0.6137 0
M  V30 6 C 0.2565 2.2371 0.5488 0
M  V30 7 O 0.4839 -1.4267 0.0183 0
M  V30 8 C 0.1912 -0.1471 2.0049 0
M  V30 9 C 0.0947 2.2638 1.938 0
M  V30 10 C -0.7006 -1.9014 -0.5335 0
M  V30 11 C 0.0656 1.0739 2.6644 0
M  V30 12 O -1.8048 -1.378 -0.4563 0
M  V30 13 C -0.4243 -3.1984 -1.233 0
M  V30 14 H 0.6572 2.0325 -3.1177 0
M  V30 15 H 0.2834 3.1799 0.0071 0
M  V30 16 H 0.1695 -1.0746 2.57 0
M  V30 17 H -0.006 3.2168 2.4527 0
M  V30 18 H -0.0569 1.0987 3.7445 0
M  V30 19 H 0.3401 -3.0515 -1.9999 0
M  V30 20 H -0.103 -3.9491 -0.507 0
M  V30 21 H -1.3389 -3.5484 -1.7201 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 9 11
M  V30 14 1 3 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 11 18
M  V30 19 1 13 19
M  V30 20 1 13 20
M  V30 21 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00945

>  <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

$$$$
DB01704
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.9999 -0.3915 -1.5671 0
M  V30 2 C 3.692 -0.0101 -0.455 0
M  V30 3 O 4.6093 0.3841 0.4433 0
M  V30 4 C 2.3471 0.0927 0.1241 0
M  V30 5 C 1.2757 -0.2331 -0.6142 0
M  V30 6 C -0.1166 -0.1525 -0.139 0
M  V30 7 C -1.1508 0.1971 -1.0238 0
M  V30 8 C -0.4567 -0.4768 1.1844 0
M  V30 9 O -0.8479 0.4982 -2.3261 0
M  V30 10 C -2.4789 0.2511 -0.5984 0
M  V30 11 C -1.7859 -0.4252 1.6173 0
M  V30 12 C -2.7835 -0.0587 0.7211 0
M  V30 13 O -4.0917 0.0036 1.101 0
M  V30 14 H 5.4573 0.2819 -0.0367 0
M  V30 15 H 2.2777 0.4515 1.1427 0
M  V30 16 H 1.3993 -0.5532 -1.6483 0
M  V30 17 H 0.3078 -0.7871 1.8926 0
M  V30 18 H -1.6677 0.7262 -2.7943 0
M  V30 19 H -3.2805 0.5274 -1.2753 0
M  V30 20 H -2.018 -0.6794 2.6468 0
M  V30 21 H -4.1563 -0.2393 2.0396 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01704

>  <SMILES>
[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C(O)=O

$$$$
DB01412
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3126 -0.6303 -1.1032 0
M  V30 2 C 2.195 -0.4559 -0.6173 0
M  V30 3 N 1.1636 0.2232 -1.258 0
M  V30 4 N 1.9308 -0.9604 0.6441 0
M  V30 5 C -0.0455 0.3534 -0.6094 0
M  V30 6 C 1.3537 0.7839 -2.5811 0
M  V30 7 C 0.7526 -0.8693 1.3511 0
M  V30 8 N -1.1549 0.9827 -1.086 0
M  V30 9 C -0.2515 -0.1649 0.6368 0
M  V30 10 O 0.6148 -1.3513 2.4692 0
M  V30 11 C -2.0471 0.8486 -0.1237 0
M  V30 12 N -1.5407 0.1563 0.9448 0
M  V30 13 C -2.2411 -0.1683 2.1611 0
M  V30 14 H 2.6907 -1.4485 1.0904 0
M  V30 15 H 2.3629 0.5968 -2.9573 0
M  V30 16 H 0.6329 0.3305 -3.2686 0
M  V30 17 H 1.1898 1.8652 -2.5382 0
M  V30 18 H -3.0606 1.2291 -0.1505 0
M  V30 19 H -3.2596 0.2249 2.1116 0
M  V30 20 H -2.2701 -1.2555 2.2661 0
M  V30 21 H -1.7101 0.2875 3.0004 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 7 9
M  V30 14 1 11 12
M  V30 15 1 4 14
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 11 18
M  V30 20 1 13 19
M  V30 21 1 13 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01412

>  <SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2C

$$$$
DB01662
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0359 2.4278 -2.271 0
M  V30 2 C 1.1322 1.9067 -1.6427 0
M  V30 3 O -0.1565 2.2037 -1.9282 0
M  V30 4 C 1.2449 0.9336 -0.4916 0 CFG=1
M  V30 5 C 0.5291 -0.3803 -0.8483 0
M  V30 6 C 2.7116 0.6877 -0.1397 0
M  V30 7 C -0.5155 -0.7507 0.1791 0
M  V30 8 C -1.7931 -0.1755 0.2067 0
M  V30 9 C -0.1972 -1.71 1.1557 0
M  V30 10 O -2.2058 0.7821 -0.6757 0
M  V30 11 C -2.7329 -0.5638 1.1607 0
M  V30 12 C -1.135 -2.0926 2.1173 0
M  V30 13 C -2.4049 -1.5219 2.1175 0
M  V30 14 H -0.0815 2.868 -2.6504 0
M  V30 15 H 0.7822 1.4271 0.3734 0
M  V30 16 H 0.0466 -0.3431 -1.8335 0
M  V30 17 H 1.2523 -1.2024 -0.9339 0
M  V30 18 H 2.7983 0.0132 0.7183 0
M  V30 19 H 3.256 0.245 -0.9813 0
M  V30 20 H 3.2129 1.6271 0.1181 0
M  V30 21 H 0.7869 -2.1738 1.1716 0
M  V30 22 H -1.4411 1.1706 -1.1402 0
M  V30 23 H -3.7215 -0.1126 1.1595 0
M  V30 24 H -0.8752 -2.8392 2.8633 0
M  V30 25 H -3.1387 -1.8198 2.8613 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01662

>  <SMILES>
[H][C@@](C)(CC1=CC=CC=C1O)C(O)=O

$$$$
DB01695
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.6445 -0.822 -0.5753 0
M  V30 2 O 3.1075 -1.2173 -0.5362 0
M  V30 3 O 1.1956 0.0193 -1.7632 0 CHG=-1
M  V30 4 O 0.6434 -1.9227 -0.2379 0 CHG=-1
M  V30 5 C 1.4712 0.3127 0.8909 0
M  V30 6 C 0.1641 1.0962 1.0069 0
M  V30 7 C -1.1094 0.2448 1.1004 0
M  V30 8 C -1.8356 0.2571 -0.2315 0
M  V30 9 O -2.6608 1.1366 -0.4948 0
M  V30 10 N -1.4275 -0.7429 -1.0745 0
M  V30 11 O -1.3572 -0.3599 -2.4423 0
M  V30 12 H 2.3055 1.0211 0.8332 0
M  V30 13 H 1.6242 -0.2999 1.7866 0
M  V30 14 H 0.2329 1.7057 1.9168 0
M  V30 15 H 0.097 1.7987 0.1675 0
M  V30 16 H -0.9106 -0.775 1.4413 0
M  V30 17 H -1.7928 0.6911 1.8336 0
M  V30 18 H -0.6421 -1.3678 -0.7745 0
M  V30 19 H -0.3569 -0.2291 -2.4614 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01695

>  <SMILES>
ONC(=O)CCCP([O-])([O-])=O

$$$$
DB01638
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2379 0.6961 1.5476 0
M  V30 2 C -0.7718 0.7439 0.1861 0 CFG=1
M  V30 3 C 0.428 -0.223 0.0663 0 CFG=2
M  V30 4 C -1.9283 0.4308 -0.7868 0 CFG=1
M  V30 5 O 0.1208 -1.4376 0.7678 0
M  V30 6 C 1.7074 0.387 0.6649 0 CFG=2
M  V30 7 O -1.5327 0.6535 -2.1502 0
M  V30 8 C -2.4818 -0.9947 -0.687 0
M  V30 9 O 2.0467 1.6033 -0.019 0
M  V30 10 C 2.8992 -0.5727 0.5615 0
M  V30 11 O -3.6185 -1.1077 -1.5504 0
M  V30 12 O 4.0582 0.0856 1.0884 0
M  V30 13 H -1.8897 1.4137 1.6551 0
M  V30 14 H -0.4372 1.7677 -0.0178 0
M  V30 15 H 0.6097 -0.4631 -0.9875 0
M  V30 16 H -2.7561 1.124 -0.5901 0
M  V30 17 H -0.3825 -1.1521 1.5602 0
M  V30 18 H 1.5566 0.6442 1.7202 0
M  V30 19 H -1.2321 1.577 -2.2266 0
M  V30 20 H -2.8033 -1.2356 0.3299 0
M  V30 21 H -1.7552 -1.7386 -1.0264 0
M  V30 22 H 3.0028 1.7346 0.1526 0
M  V30 23 H 2.7396 -1.5053 1.1109 0
M  V30 24 H 3.1173 -0.8075 -0.4851 0
M  V30 25 H -3.3055 -0.7849 -2.4184 0
M  V30 26 H 4.0118 0.0068 2.0583 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 1 13
M  V30 13 1 2 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 12 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01638

>  <SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

$$$$
DB01107
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4698 -2.1942 -1.3317 0
M  V30 2 C 0.5521 -1.2231 -0.5825 0
M  V30 3 N 1.7865 -0.7833 -0.2067 0
M  V30 4 C -0.6654 -0.5031 -0.011 0
M  V30 5 C 2.0213 0.2685 0.7452 0
M  V30 6 C -0.3767 0.8792 0.5759 0
M  V30 7 C -1.2906 -1.4006 1.097 0
M  V30 8 C -1.738 -0.3618 -1.132 0
M  V30 9 C 1.043 1.4134 0.576 0 CFG=2
M  V30 10 O -1.2867 1.5839 1.0262 0
M  V30 11 C -0.4203 -1.6511 2.3224 0
M  V30 12 C -1.3289 0.5014 -2.3197 0
M  V30 13 C 1.3151 2.2372 -0.6769 0
M  V30 14 H 2.5628 -1.3215 -0.5781 0
M  V30 15 H 1.9382 -0.1714 1.7437 0
M  V30 16 H 3.0553 0.6067 0.6209 0
M  V30 17 H -2.2311 -0.9528 1.4445 0
M  V30 18 H -1.5545 -2.3775 0.6704 0
M  V30 19 H -2.0061 -1.3553 -1.515 0
M  V30 20 H -2.6606 0.0613 -0.7131 0
M  V30 21 H 1.1431 2.0735 1.447 0
M  V30 22 H -0.1681 -0.7179 2.8341 0
M  V30 23 H -0.9605 -2.2812 3.0369 0
M  V30 24 H 0.5036 -2.1735 2.0599 0
M  V30 25 H -2.1165 0.4819 -3.0802 0
M  V30 26 H -0.4084 0.1404 -2.7867 0
M  V30 27 H -1.1888 1.5446 -2.0242 0
M  V30 28 H 0.5688 3.0306 -0.7911 0
M  V30 29 H 1.289 1.6261 -1.5841 0
M  V30 30 H 2.3018 2.7088 -0.6209 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 6 9
M  V30 14 1 3 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01107

>  <SMILES>
CCC1(CC)C(=O)NCC(C)C1=O

$$$$
DB01527
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.9304 -0.5538 -0.633 0
M  V30 2 C -1.6585 0.4672 -1.2062 0
M  V30 3 C -0.3018 0.1564 -1.0106 0
M  V30 4 C -2.0318 1.6297 -1.8897 0
M  V30 5 C 0.6627 1.0377 -1.5327 0
M  V30 6 C 0.1672 -1.083 -0.273 0
M  V30 7 C -1.0606 2.4943 -2.3914 0
M  V30 8 C 0.2865 2.1968 -2.2143 0
M  V30 9 C 0.4002 -0.9379 1.2615 0
M  V30 10 N -0.795 -0.4662 1.9759 0
M  V30 11 C 0.75 -2.3231 1.833 0
M  V30 12 C 1.5512 0.0296 1.5764 0
M  V30 13 H -3.0829 1.8659 -2.0376 0
M  V30 14 H 1.7233 0.8256 -1.409 0
M  V30 15 H 1.1011 -1.4247 -0.7426 0
M  V30 16 H -0.538 -1.902 -0.4658 0
M  V30 17 H -1.3555 3.3958 -2.9224 0
M  V30 18 H 1.0478 2.8665 -2.6074 0
M  V30 19 H -1.5994 -1.0364 1.7091 0
M  V30 20 H -1.0265 0.4784 1.6661 0
M  V30 21 H -0.0571 -3.0444 1.6588 0
M  V30 22 H 1.658 -2.7221 1.3663 0
M  V30 23 H 0.9277 -2.2799 2.9143 0
M  V30 24 H 2.4678 -0.267 1.0542 0
M  V30 25 H 1.7762 0.0454 2.6498 0
M  V30 26 H 1.3154 1.0582 1.283 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 7 8
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01527

>  <SMILES>
CC(C)(N)CC1=CC=CC=C1Cl

$$$$
DB01556
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.582 3.8002 -3.1661 0
M  V30 2 C -1.0758 2.3842 -2.3302 0
M  V30 3 C -2.0251 1.5453 -1.7517 0
M  V30 4 C 0.2804 2.0824 -2.2379 0
M  V30 5 C -1.6141 0.3958 -1.0731 0
M  V30 6 C 0.6911 0.9327 -1.5594 0
M  V30 7 C -0.2514 0.0806 -0.9655 0
M  V30 8 C 0.1942 -1.1644 -0.2275 0
M  V30 9 C 0.4727 -1.0063 1.2967 0
M  V30 10 N -0.7076 -0.5257 2.0324 0
M  V30 11 C 0.8354 -2.3861 1.8726 0
M  V30 12 C 1.6319 -0.0363 1.5696 0
M  V30 13 H -3.0839 1.7781 -1.827 0
M  V30 14 H 1.0217 2.735 -2.6908 0
M  V30 15 H -2.3663 -0.2543 -0.6315 0
M  V30 16 H 1.7538 0.7076 -1.4964 0
M  V30 17 H 1.0937 -1.5561 -0.723 0
M  V30 18 H -0.5701 -1.9397 -0.3809 0
M  V30 19 H -1.5088 -1.1218 1.8312 0
M  V30 20 H -0.957 0.4061 1.6979 0
M  V30 21 H 0.0247 -3.109 1.723 0
M  V30 22 H 1.7326 -2.7893 1.3892 0
M  V30 23 H 1.0375 -2.3328 2.9492 0
M  V30 24 H 2.5336 -0.3396 1.0256 0
M  V30 25 H 1.8857 -0.009 2.6362 0
M  V30 26 H 1.3889 0.9892 1.2711 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 6 7
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01556

>  <SMILES>
CC(C)(N)CC1=CC=C(Cl)C=C1

$$$$
DB01483
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9788 -2.5864 0.3132 0
M  V30 2 C -2.0126 -1.8391 0.2058 0
M  V30 3 N -2.0086 -0.7995 -0.6685 0
M  V30 4 N -0.8736 -2.0387 0.919 0
M  V30 5 C -0.9649 0.049 -0.9063 0
M  V30 6 C 0.2649 -1.2865 0.8528 0
M  V30 7 O -1.0018 0.8063 -1.8742 0
M  V30 8 C 0.1657 0.0419 0.1129 0
M  V30 9 O 1.2784 -1.6583 1.4419 0
M  V30 10 C 1.5161 0.3723 -0.5684 0
M  V30 11 C -0.1835 1.0869 1.2165 0
M  V30 12 C 1.972 -0.6662 -1.5921 0
M  V30 13 C -0.1716 2.5484 0.7815 0
M  V30 14 H -2.8107 -0.7201 -1.2784 0
M  V30 15 H -0.8401 -2.8685 1.4949 0
M  V30 16 H 1.4556 1.3357 -1.0889 0
M  V30 17 H 2.3021 0.476 0.1905 0
M  V30 18 H -1.1767 0.8676 1.6319 0
M  V30 19 H 0.5189 0.9823 2.0546 0
M  V30 20 H 2.1348 -1.6453 -1.1327 0
M  V30 21 H 1.2432 -0.7822 -2.3997 0
M  V30 22 H 2.9194 -0.3514 -2.0422 0
M  V30 23 H 0.8281 2.8709 0.4778 0
M  V30 24 H -0.8663 2.7328 -0.0422 0
M  V30 25 H -0.4774 3.1849 1.619 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 6 8
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 10 16
M  V30 17 1 10 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01483

>  <SMILES>
CCC1(CC)C(=O)NC(=O)NC1=O

$$$$
DB01525
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6377 0.6377 2.3133 0
M  V30 2 C 0.5474 1.0413 2.0989 0
M  V30 3 O 1.1677 2.0223 2.5674 0 CHG=-1
M  V30 4 C 1.2375 0.2917 0.9729 0 CFG=1
M  V30 5 C 1.0582 -1.2264 0.9482 0 CFG=1
M  V30 6 C 0.5544 0.9768 -0.2181 0 CFG=2
M  V30 7 O 1.3573 -1.8299 2.1998 0
M  V30 8 C -0.3038 -1.7199 0.4398 0
M  V30 9 N -0.9095 0.537 -0.2367 0 CHG=1 CFG=2
M  V30 10 C 1.0561 0.4322 -1.5616 0
M  V30 11 C -0.8302 -0.8749 -0.7235 0 CFG=1
M  V30 12 C -1.8479 1.4533 -0.9295 0
M  V30 13 C 0.1626 -0.7724 -1.8836 0
M  V30 14 H 2.3085 0.5291 1.003 0
M  V30 15 H 1.8137 -1.6239 0.2585 0
M  V30 16 H 0.5951 2.0721 -0.1745 0
M  V30 17 H 0.7782 -1.4151 2.8723 0
M  V30 18 H -1.0341 -1.7303 1.2591 0
M  V30 19 H -0.211 -2.7686 0.13 0
M  V30 20 H -1.2158 0.5388 0.7777 0
M  V30 21 H 0.9384 1.1916 -2.3441 0
M  V30 22 H 2.1172 0.1632 -1.5355 0
M  V30 23 H -1.8247 -1.2092 -1.0364 0
M  V30 24 H -1.5681 1.5344 -1.9825 0
M  V30 25 H -2.8555 1.0415 -0.8297 0
M  V30 26 H -1.7949 2.4288 -0.439 0
M  V30 27 H 0.7433 -1.6905 -2.021 0
M  V30 28 H -0.3711 -0.5877 -2.8236 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 9 11
M  V30 14 1 11 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 5 6 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01525

>  <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C

$$$$
DB01709
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.3229 1.8581 0.4037 0
M  V30 2 O 0.3116 2.4304 -0.8139 0
M  V30 3 O -0.8976 0.3687 0.2793 0
M  V30 4 O 0.6051 1.7943 1.698 0
M  V30 5 O -1.5737 2.6822 0.9511 0
M  V30 6 C -0.2327 -0.5032 -0.6277 0 CFG=1
M  V30 7 C 1.2766 -0.6032 -0.4056 0
M  V30 8 C -0.875 -1.8807 -0.4887 0
M  V30 9 O 1.9148 -0.027 0.4669 0
M  V30 10 O 1.9032 -1.364 -1.3238 0
M  V30 11 O -0.8699 -2.3083 0.8751 0
M  V30 12 H 1.407 1.2537 1.5104 0
M  V30 13 H -1.3489 3.623 1.0591 0
M  V30 14 H -0.3906 -0.1217 -1.643 0
M  V30 15 H -1.9231 -1.8419 -0.8044 0
M  V30 16 H -0.3656 -2.6411 -1.0876 0
M  V30 17 H 2.8532 -1.3337 -1.0813 0
M  V30 18 H -1.2999 -1.595 1.387 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01709

>  <SMILES>
OC[C@@H](OP(O)(O)=O)C(O)=O

$$$$
DB01427
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1591 -1.3416 -2.4476 0
M  V30 2 C 2.2213 -0.9841 -1.7381 0
M  V30 3 N 1.1541 -1.806 -1.4672 0
M  V30 4 C 2.1826 0.4001 -1.1106 0
M  V30 5 C 0.0882 -1.4483 -0.6825 0
M  V30 6 N 3.2361 1.236 -1.3656 0
M  V30 7 C 1.1181 0.7043 -0.3496 0
M  V30 8 C 0.0291 -0.231 -0.1149 0
M  V30 9 C -1.1405 0.1011 0.7132 0
M  V30 10 C -2.1606 0.9027 0.1996 0
M  V30 11 C -1.238 -0.3654 2.0249 0
M  V30 12 C -3.2388 1.1952 1.0176 0
M  V30 13 C -2.3561 -0.016 2.763 0
M  V30 14 N -3.3594 0.7523 2.2875 0
M  V30 15 H 1.1919 -2.7237 -1.8926 0
M  V30 16 H -0.6863 -2.1998 -0.5591 0
M  V30 17 H 3.9794 0.8743 -1.9588 0
M  V30 18 H 3.2816 2.1671 -0.9788 0
M  V30 19 H 1.046 1.6789 0.1226 0
M  V30 20 H -2.1226 1.2899 -0.8129 0
M  V30 21 H -0.4629 -0.9822 2.4671 0
M  V30 22 H -4.0593 1.8129 0.6631 0
M  V30 23 H -2.4782 -0.3536 3.7884 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 7 8
M  V30 15 1 13 14
M  V30 16 1 3 15
M  V30 17 1 5 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01427

>  <SMILES>
NC1=CC(=CNC1=O)C1=CC=NC=C1

$$$$
DB01037
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0778 -0.1557 -1.7145 0
M  V30 2 C 1.2952 -0.2254 -0.8801 0 CFG=1
M  V30 3 C -1.1535 -0.7299 -1.155 0
M  V30 4 C 0.3133 -0.5592 -3.098 0
M  V30 5 C 1.4789 1.0541 -0.0143 0
M  V30 6 C 1.5005 -1.5099 -0.0687 0
M  V30 7 C -1.299 -2.1886 -1.3162 0
M  V30 8 C 0.4746 1.3177 1.0824 0
M  V30 9 C -1.4316 -3.3758 -1.4445 0
M  V30 10 C -0.6329 2.1442 0.8431 0
M  V30 11 C 0.6361 0.7559 2.3559 0
M  V30 12 C -1.5641 2.394 1.8523 0
M  V30 13 C -0.2961 1.0063 3.3646 0
M  V30 14 C -1.396 1.8241 3.1125 0
M  V30 15 H 2.1568 -0.186 -1.5635 0
M  V30 16 H -2.0033 -0.2447 -1.6526 0
M  V30 17 H -1.2645 -0.4745 -0.0972 0
M  V30 18 H 0.6524 -1.5975 -3.18 0
M  V30 19 H -0.5925 -0.4376 -3.7029 0
M  V30 20 H 1.0741 0.082 -3.5575 0
M  V30 21 H 2.4799 1.0313 0.4393 0
M  V30 22 H 1.5027 1.9279 -0.6812 0
M  V30 23 H 2.4603 -1.4763 0.4593 0
M  V30 24 H 1.529 -2.3853 -0.7259 0
M  V30 25 H 0.7204 -1.6656 0.6819 0
M  V30 26 H -1.5477 -4.4289 -1.557 0
M  V30 27 H -0.778 2.5901 -0.1387 0
M  V30 28 H 1.4909 0.1194 2.5719 0
M  V30 29 H -2.4203 3.0331 1.6537 0
M  V30 30 H -0.1626 0.5641 4.3484 0
M  V30 31 H -2.1208 2.0187 3.8985 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 3 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 15 1 2 15
M  V30 16 1 3 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 4 20
M  V30 21 1 5 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01037

>  <SMILES>
C[C@H](CC1=CC=CC=C1)N(C)CC#C

$$$$
DB01435
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1576 -2.0508 2.2087 0
M  V30 2 C -0.4466 -1.5535 1.273 0
M  V30 3 N -0.1784 -0.4045 0.5268 0
M  V30 4 C -1.6608 -2.1612 0.6773 0
M  V30 5 N -1.1561 -0.2757 -0.4783 0
M  V30 6 C 1.05 0.278 0.5025 0
M  V30 7 C -2.0175 -1.3589 -0.337 0
M  V30 8 C -1.5845 1.0581 -0.8753 0
M  V30 9 C 1.7003 0.5502 -0.7075 0
M  V30 10 C 1.6492 0.6733 1.7032 0
M  V30 11 C -3.2079 -1.5524 -1.2124 0
M  V30 12 C 2.9223 1.2264 -0.7169 0
M  V30 13 C 2.8713 1.3496 1.6936 0
M  V30 14 C 3.5053 1.6286 0.4837 0
M  V30 15 H -2.1185 -3.0617 1.0404 0
M  V30 16 H -2.1966 1.5121 -0.0883 0
M  V30 17 H -2.1806 1.0136 -1.7929 0
M  V30 18 H -0.7414 1.7239 -1.0778 0
M  V30 19 H 1.2665 0.2208 -1.6479 0
M  V30 20 H 1.1698 0.4539 2.6546 0
M  V30 21 H -3.7274 -2.4886 -0.9822 0
M  V30 22 H -2.9065 -1.5879 -2.2642 0
M  V30 23 H -3.9223 -0.7335 -1.0816 0
M  V30 24 H 3.4226 1.4303 -1.6598 0
M  V30 25 H 3.3299 1.6511 2.6318 0
M  V30 26 H 4.459 2.15 0.478 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 5 7
M  V30 15 1 13 14
M  V30 16 1 4 15
M  V30 17 1 8 16
M  V30 18 1 8 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01435

>  <SMILES>
CN1N(C(=O)C=C1C)C1=CC=CC=C1

$$$$
DB01715
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5356 2.8433 -2.7664 0
M  V30 2 C 3.2084 3.0926 -1.7815 0
M  V30 3 O 4.5396 3.2731 -1.8911 0
M  V30 4 C 2.733 3.2729 -0.3642 0
M  V30 5 C 1.3064 2.77 -0.1459 0
M  V30 6 C 1.2176 1.2406 -0.1504 0
M  V30 7 C -0.2168 0.7673 0.1043 0
M  V30 8 C -0.304 -0.7656 0.1036 0
M  V30 9 C -1.6874 -1.3219 0.5214 0 CFG=1
M  V30 10 N -2.7171 -0.8396 -0.4147 0
M  V30 11 C -1.6828 -2.8899 0.595 0 CFG=1
M  V30 12 N -0.6895 -3.4021 1.5539 0
M  V30 13 C -3.0457 -3.4587 1.0095 0
M  V30 14 H 4.7165 3.1471 -2.847 0
M  V30 15 H 2.7741 4.3453 -0.1425 0
M  V30 16 H 3.4193 2.7515 0.3122 0
M  V30 17 H 0.6375 3.1834 -0.9105 0
M  V30 18 H 0.9524 3.1425 0.8233 0
M  V30 19 H 1.8804 0.8345 0.6233 0
M  V30 20 H 1.5643 0.8455 -1.1121 0
M  V30 21 H -0.8682 1.1858 -0.6708 0
M  V30 22 H -0.5639 1.1538 1.0701 0
M  V30 23 H 0.4598 -1.1372 0.7959 0
M  V30 24 H -0.0371 -1.1438 -0.8918 0
M  V30 25 H -1.9304 -0.9286 1.5175 0
M  V30 26 H -3.6384 -1.1131 -0.075 0
M  V30 27 H -2.7287 0.1792 -0.4162 0
M  V30 28 H -1.4327 -3.2923 -0.3949 0
M  V30 29 H 0.2475 -3.215 1.1995 0
M  V30 30 H -0.7611 -4.4185 1.6011 0
M  V30 31 H -3.3799 -3.0395 1.9651 0
M  V30 32 H -3.0036 -4.5491 1.1157 0
M  V30 33 H -3.8122 -3.2497 0.2566 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 9 25
M  V30 25 1 10 26
M  V30 26 1 10 27
M  V30 27 1 11 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 30 1 13 31
M  V30 31 1 13 32
M  V30 32 1 13 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01715

>  <SMILES>
C[C@H](N)[C@H](N)CCCCCC(O)=O

$$$$
DB01550
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.5209 -1.9548 1.0161 0
M  V30 2 C -3.3778 -1.547 -0.0612 0
M  V30 3 C -3.2289 -1.0647 -1.4401 0
M  V30 4 C -1.7585 -0.873 -1.8269 0
M  V30 5 N -1.1799 0.3253 -1.2086 0
M  V30 6 C 0.2446 0.5162 -1.5442 0 CFG=2
M  V30 7 C 1.2158 -0.4298 -0.7907 0
M  V30 8 C 0.6113 1.989 -1.3198 0
M  V30 9 C 1.3457 -0.2134 0.7 0
M  V30 10 C 2.474 0.4293 1.2301 0
M  V30 11 C 0.3476 -0.6539 1.5782 0
M  V30 12 C 2.5968 0.6294 2.6067 0
M  V30 13 C 0.4704 -0.4525 2.9539 0
M  V30 14 C 1.5946 0.1888 3.4683 0
M  V30 15 H -3.6749 -1.8016 -2.1189 0
M  V30 16 H -3.7887 -0.1326 -1.5801 0
M  V30 17 H -1.7035 -0.77 -2.9174 0
M  V30 18 H -1.1919 -1.7687 -1.5496 0
M  V30 19 H -1.707 1.1513 -1.4938 0
M  V30 20 H 0.3728 0.3287 -2.6189 0
M  V30 21 H 2.2103 -0.3266 -1.2466 0
M  V30 22 H 0.943 -1.4779 -0.9653 0
M  V30 23 H 0.0205 2.6403 -1.9742 0
M  V30 24 H 0.4289 2.3055 -0.2871 0
M  V30 25 H 1.6674 2.1654 -1.5503 0
M  V30 26 H 3.2659 0.7815 0.5738 0
M  V30 27 H -0.5393 -1.1542 1.1973 0
M  V30 28 H 3.4744 1.1299 3.0064 0
M  V30 29 H -0.3165 -0.7964 3.6204 0
M  V30 30 H 1.6879 0.3451 4.5393 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 8 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01550

>  <SMILES>
CC(CC1=CC=CC=C1)NCCC#N

$$$$
DB01488
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0 -2.7411 1.0174 0
M  V30 2 C -0.3045 -1.3101 0.8051 0
M  V30 3 C -1.1427 -3.5967 0.6916 0
M  V30 4 C 0.3986 -2.9614 2.4107 0
M  V30 5 C -0.489 -0.9289 -0.6746 0
M  V30 6 C -0.6733 0.5481 -0.8568 0
M  V30 7 C 0.3599 1.537 -0.9371 0
M  V30 8 C -1.8766 1.2162 -0.9793 0
M  V30 9 C -0.2581 2.7765 -1.104 0
M  V30 10 C 1.7682 1.4909 -0.8803 0
M  V30 11 N -1.6143 2.5513 -1.1286 0
M  V30 12 C 0.4602 3.973 -1.2173 0
M  V30 13 C 2.5022 2.6774 -0.9917 0
M  V30 14 C 1.855 3.8994 -1.1576 0
M  V30 15 H 0.5305 -0.7149 1.1989 0
M  V30 16 H -1.1921 -1.0141 1.3813 0
M  V30 17 H -1.3879 -3.543 -0.3733 0
M  V30 18 H -2.0358 -3.3325 1.2696 0
M  V30 19 H -0.9048 -4.6479 0.8921 0
M  V30 20 H -0.3972 -2.695 3.1159 0
M  V30 21 H 1.2893 -2.3718 2.6553 0
M  V30 22 H 0.6674 -4.0113 2.5734 0
M  V30 23 H 0.3816 -1.2587 -1.2553 0
M  V30 24 H -1.3605 -1.4427 -1.0971 0
M  V30 25 H -2.8958 0.8531 -0.975 0
M  V30 26 H 2.2825 0.543 -0.7514 0
M  V30 27 H -2.3116 3.2735 -1.242 0
M  V30 28 H -0.0407 4.9265 -1.3476 0
M  V30 29 H 3.5879 2.6416 -0.9485 0
M  V30 30 H 2.4425 4.8107 -1.243 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 9 11
M  V30 15 1 13 14
M  V30 16 1 2 15
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 8 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01488

>  <SMILES>
CN(C)CCC1=CNC2=CC=CC=C12

$$$$
DB01546
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.7822 2.5831 -1.5649 0
M  V30 2 C -0.5128 2.55 -1.1048 0
M  V30 3 C 1.3344 1.3319 -1.517 0
M  V30 4 C -0.7902 1.2287 -0.7539 0
M  V30 5 C -1.4506 3.5818 -0.9768 0
M  V30 6 C 0.3896 0.4584 -1.0128 0
M  V30 7 C -2.072 0.9232 -0.2513 0
M  V30 8 C -2.7125 3.2522 -0.4744 0
M  V30 9 C 0.5681 -1.0148 -0.793 0
M  V30 10 C -3.0217 1.9426 -0.1162 0
M  V30 11 C 0.7533 -1.4071 0.6927 0 CFG=2
M  V30 12 N 1.9682 -0.813 1.274 0
M  V30 13 C 0.8065 -2.94 0.8257 0
M  V30 14 C 0.8538 -3.4198 2.2712 0
M  V30 15 H 1.2505 3.4158 -1.8939 0
M  V30 16 H 2.3516 1.1677 -1.8468 0
M  V30 17 H -1.2134 4.6031 -1.2558 0
M  V30 18 H -2.3254 -0.0937 0.0318 0
M  V30 19 H -3.4635 4.0308 -0.3621 0
M  V30 20 H 1.4265 -1.3686 -1.3798 0
M  V30 21 H -0.3109 -1.5321 -1.1992 0
M  V30 22 H -4.0092 1.7073 0.2726 0
M  V30 23 H -0.1031 -1.0392 1.2709 0
M  V30 24 H 2.7728 -1.0586 0.6991 0
M  V30 25 H 1.8882 0.2038 1.2051 0
M  V30 26 H 1.6753 -3.3387 0.287 0
M  V30 27 H -0.083 -3.3733 0.3519 0
M  V30 28 H 1.7721 -3.0994 2.7725 0
M  V30 29 H 0.821 -4.5135 2.3045 0
M  V30 30 H -0.0013 -3.0387 2.8384 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 4 6
M  V30 15 1 8 10
M  V30 16 1 1 15
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01546

>  <SMILES>
CCC(N)CC1=CNC2=CC=CC=C12

$$$$
DB01422
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.6228 0.2412 -0.4824 0
M  V30 2 N -2.5459 0.3887 -1.0749 0 CHG=1
M  V30 3 O -2.3961 0.4017 -2.3035 0 CHG=-1
M  V30 4 C -1.364 0.5856 -0.254 0
M  V30 5 C -0.246 -0.2855 -0.3805 0
M  V30 6 C -1.3939 1.658 0.6496 0
M  V30 7 C 0.8699 -0.0272 0.4397 0
M  V30 8 C -0.1421 -1.4041 -1.2441 0
M  V30 9 C -0.2831 1.8907 1.4464 0
M  V30 10 N 1.9937 -0.7739 0.4216 0
M  V30 11 C 0.8192 1.0506 1.3243 0
M  V30 12 C 1.0132 -2.1779 -1.2674 0
M  V30 13 C 2.0455 -1.8246 -0.4244 0
M  V30 14 O 1.9058 1.3063 2.1274 0
M  V30 15 H -2.2658 2.3036 0.7318 0
M  V30 16 H -0.9569 -1.6833 -1.9095 0
M  V30 17 H -0.2662 2.7125 2.1572 0
M  V30 18 H 1.1022 -3.0327 -1.9289 0
M  V30 19 H 2.971 -2.3938 -0.4034 0
M  V30 20 H 2.5524 0.6082 1.8853 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 9 11
M  V30 15 2 12 13
M  V30 16 1 6 15
M  V30 17 1 8 16
M  V30 18 1 9 17
M  V30 19 1 12 18
M  V30 20 1 13 19
M  V30 21 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01422

>  <SMILES>
OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O

$$$$
DB01020
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1346 -3.4882 0.162 0
M  V30 2 N 0.3861 -2.9743 -0.6706 0 CHG=1
M  V30 3 O 0.2204 -1.5725 -0.6137 0
M  V30 4 O -0.2775 -3.496 -1.5637 0 CHG=-1
M  V30 5 C 1.0183 -0.9474 0.3976 0 CFG=1
M  V30 6 C 1.0328 0.5589 0.1686 0 CFG=1
M  V30 7 C 0.3108 -1.0123 1.7443 0
M  V30 8 O 1.028 0.9252 -1.2143 0
M  V30 9 C -0.2537 1.04 0.8143 0 CFG=2
M  V30 10 O -0.7043 0.0107 1.7091 0
M  V30 11 C -0.1952 1.6373 -1.465 0
M  V30 12 C -1.1794 1.2464 -0.3719 0 CFG=2
M  V30 13 O -2.1378 2.2671 -0.1287 0
M  V30 14 H 2.0404 -1.3424 0.4029 0
M  V30 15 H 1.901 1.0129 0.6606 0
M  V30 16 H 0.9952 -0.7733 2.5658 0
M  V30 17 H -0.1773 -1.9683 1.949 0
M  V30 18 H -0.1128 1.9643 1.3857 0
M  V30 19 H -0.5673 1.383 -2.462 0
M  V30 20 H 0.0193 2.7121 -1.4528 0
M  V30 21 H -1.7117 0.3201 -0.616 0
M  V30 22 H -2.8003 2.2226 -0.8402 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 9 10
M  V30 14 1 11 12
M  V30 15 1 5 14
M  V30 16 1 6 15
M  V30 17 1 7 16
M  V30 18 1 7 17
M  V30 19 1 9 18
M  V30 20 1 11 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 13 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 6 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01020

>  <SMILES>
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

$$$$
DB01646
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.3166 -1.8216 2.1387 0
M  V30 2 C 0.7336 -1.7584 0.6505 0
M  V30 3 C 0.902 -1.3805 3.4016 0
M  V30 4 C 1.2527 -0.3687 0.2828 0
M  V30 5 C 0.1625 0.6445 -0.0797 0 CFG=2
M  V30 6 N -0.5318 0.2752 -1.313 0
M  V30 7 C 0.8148 2.0094 -0.3006 0
M  V30 8 C -1.84 0.6378 -1.5313 0
M  V30 9 O 1.2533 2.4412 -1.3573 0
M  V30 10 O 0.952 2.7218 0.8361 0
M  V30 11 O -2.5206 1.251 -0.7173 0
M  V30 12 C -2.3598 0.2492 -2.8882 0
M  V30 13 H 0.1494 -2.1696 -0.1795 0
M  V30 14 H 1.5786 -2.4387 0.8023 0
M  V30 15 H 0.4538 -1.5135 4.3901 0
M  V30 16 H 1.2005 -0.3343 3.3016 0
M  V30 17 H 1.7804 -2.0268 3.331 0
M  V30 18 H 1.9335 -0.4812 -0.5723 0
M  V30 19 H 1.8743 0.0245 1.0964 0
M  V30 20 H -0.5752 0.7561 0.7219 0
M  V30 21 H 0.0236 -0.0242 -2.1045 0
M  V30 22 H 1.3458 3.5698 0.5424 0
M  V30 23 H -2.1615 1.06 -3.594 0
M  V30 24 H -3.4372 0.0726 -2.8274 0
M  V30 25 H -1.8785 -0.6657 -3.2448 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 2 13
M  V30 13 1 2 14
M  V30 14 1 3 15
M  V30 15 1 3 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 10 22
M  V30 22 1 12 23
M  V30 23 1 12 24
M  V30 24 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01646

>  <SMILES>
CSCC[C@H](NC(C)=O)C(O)=O

$$$$
DB01579
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9482 -1.5808 -0.316 0
M  V30 2 C -0.3392 -0.7498 0.6975 0 CFG=1
M  V30 3 C -0.9219 -0.9454 -1.6005 0
M  V30 4 C 1.1802 -0.7906 0.5698 0
M  V30 5 C -1.0509 0.649 0.7677 0 CFG=1
M  V30 6 C -1.6434 0.4096 -1.5866 0
M  V30 7 C 1.9678 0.3413 0.3173 0
M  V30 8 C 1.8295 -2.0313 0.7096 0
M  V30 9 N -1.0902 1.3109 -0.5625 0
M  V30 10 C -2.4413 0.4741 1.4125 0
M  V30 11 C 3.3583 0.2381 0.2176 0
M  V30 12 C 3.2181 -2.1344 0.6102 0
M  V30 13 C -1.7588 2.6053 -0.5672 0
M  V30 14 C 3.9829 -0.9976 0.3663 0
M  V30 15 H -0.5497 -1.2547 1.6507 0
M  V30 16 H 0.1136 -0.8392 -1.9434 0
M  V30 17 H -1.4244 -1.6169 -2.3044 0
M  V30 18 H -0.473 1.2887 1.4478 0
M  V30 19 H -2.7133 0.244 -1.4109 0
M  V30 20 H -1.5417 0.8658 -2.5784 0
M  V30 21 H 1.5157 1.3204 0.1804 0
M  V30 22 H 1.2421 -2.9303 0.8899 0
M  V30 23 H -2.9351 1.437 1.576 0
M  V30 24 H -2.3465 0.0013 2.3967 0
M  V30 25 H -3.1033 -0.1547 0.8095 0
M  V30 26 H 3.9525 1.1261 0.0182 0
M  V30 27 H 3.6991 -3.1025 0.7193 0
M  V30 28 H -1.5895 3.1125 -1.5237 0
M  V30 29 H -1.3462 3.2581 0.2097 0
M  V30 30 H -2.841 2.5268 -0.4194 0
M  V30 31 H 5.0636 -1.0749 0.2858 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 6 9
M  V30 15 1 12 14
M  V30 16 1 2 15
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01579

>  <SMILES>
C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1

$$$$
DB01056
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5533 0.7764 -1.1648 0
M  V30 2 C 1.4424 0.413 0.0046 0
M  V30 3 N 0.2543 0.069 0.6269 0
M  V30 4 C 2.6667 0.2968 0.9394 0 CFG=2
M  V30 5 C -0.991 0.0494 -0.0295 0
M  V30 6 N 3.8107 1.0374 0.3731 0
M  V30 7 C 3.0494 -1.1656 1.1306 0
M  V30 8 C -1.5702 1.2304 -0.5333 0
M  V30 9 C -1.6818 -1.1777 -0.109 0
M  V30 10 C -2.8193 1.1531 -1.1695 0
M  V30 11 C -0.9002 2.5741 -0.4461 0
M  V30 12 C -2.9374 -1.2158 -0.7319 0
M  V30 13 C -1.0975 -2.4528 0.4346 0
M  V30 14 C -3.499 -0.0588 -1.2652 0
M  V30 15 H 0.2857 -0.3447 1.5494 0
M  V30 16 H 2.4123 0.7428 1.9075 0
M  V30 17 H 3.5076 1.9986 0.2003 0
M  V30 18 H 3.9699 0.674 -0.5718 0
M  V30 19 H 3.2692 -1.6503 0.1725 0
M  V30 20 H 2.2344 -1.7277 1.5992 0
M  V30 21 H 3.9312 -1.2615 1.7733 0
M  V30 22 H -3.2742 2.047 -1.5914 0
M  V30 23 H -0.2409 2.7264 -1.3053 0
M  V30 24 H -1.6436 3.3792 -0.4386 0
M  V30 25 H -0.3254 2.6769 0.4794 0
M  V30 26 H -3.4839 -2.1525 -0.8163 0
M  V30 27 H -0.9794 -2.3832 1.5207 0
M  V30 28 H -0.1251 -2.6536 -0.0265 0
M  V30 29 H -1.7426 -3.3129 0.2263 0
M  V30 30 H -4.4673 -0.1005 -1.7571 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01056

>  <SMILES>
CC(N)C(=O)NC1=C(C)C=CC=C1C

$$$$
DB01539
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.0308 -2.539 1.9831 0
M  V30 2 C -0.8366 -1.6071 1.3161 0
M  V30 3 C -0.5874 -0.3804 0.4778 0
M  V30 4 N 0.5245 -0.6656 -0.5002 0
M  V30 5 C -1.9278 -0.0791 -0.2654 0
M  V30 6 C -0.2641 0.8108 1.4272 0
M  V30 7 C 1.8037 -1.0097 0.1578 0
M  V30 8 C 0.7469 0.3609 -1.5311 0
M  V30 9 C -3.082 0.2924 0.6733 0
M  V30 10 C -1.4292 1.2055 2.3436 0
M  V30 11 C 2.8343 -1.5282 -0.8468 0
M  V30 12 C 1.7628 -0.0993 -2.5827 0
M  V30 13 C -2.7107 1.471 1.5645 0
M  V30 14 C 3.0827 -0.5118 -1.9504 0
M  V30 15 H -1.812 0.7718 -0.9451 0
M  V30 16 H -2.2279 -0.9393 -0.878 0
M  V30 17 H 0.5967 0.5799 2.0666 0
M  V30 18 H 0.0075 1.6952 0.8382 0
M  V30 19 H 1.6665 -1.7972 0.9061 0
M  V30 20 H 2.2221 -0.1383 0.6764 0
M  V30 21 H -0.1701 0.5753 -2.0851 0
M  V30 22 H 1.0908 1.3011 -1.0844 0
M  V30 23 H -3.3672 -0.5669 1.2907 0
M  V30 24 H -3.9642 0.5524 0.0765 0
M  V30 25 H -1.607 0.4163 3.0838 0
M  V30 26 H -1.1551 2.1038 2.9092 0
M  V30 27 H 2.4809 -2.4704 -1.2844 0
M  V30 28 H 3.7753 -1.7485 -0.3303 0
M  V30 29 H 1.9362 0.7069 -3.3046 0
M  V30 30 H 1.3472 -0.9454 -3.1448 0
M  V30 31 H -3.5302 1.6797 2.2613 0
M  V30 32 H -2.5818 2.3688 0.9474 0
M  V30 33 H 3.5833 0.3705 -1.5336 0
M  V30 34 H 3.7499 -0.9337 -2.7096 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 10 13
M  V30 15 1 12 14
M  V30 16 1 5 15
M  V30 17 1 5 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01539

>  <SMILES>
N#CC1(CCCCC1)N1CCCCC1

$$$$
DB01454
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9975 1.4978 -2.208 0
M  V30 2 C 1.8344 1.4623 -1.5038 0
M  V30 3 C 2.6596 2.4473 -3.2401 0
M  V30 4 C 0.8752 2.2923 -2.033 0
M  V30 5 C 1.5958 0.6971 -0.3815 0
M  V30 6 O 1.3132 2.9553 -3.1364 0
M  V30 7 C -0.3765 2.405 -1.4697 0
M  V30 8 C 0.3298 0.7813 0.2205 0
M  V30 9 C -0.6486 1.6409 -0.3306 0
M  V30 10 C 0.015 -0.0411 1.4513 0
M  V30 11 C -0.9662 -1.2138 1.1959 0 CFG=2
M  V30 12 N -1.3593 -1.7853 2.501 0
M  V30 13 C -0.3194 -2.2798 0.3027 0
M  V30 14 C -2.4912 -2.6999 2.4044 0
M  V30 15 H 2.7762 1.9608 -4.2154 0
M  V30 16 H 3.3575 3.2905 -3.1826 0
M  V30 17 H 2.3715 0.0493 0.0131 0
M  V30 18 H -1.123 3.0654 -1.896 0
M  V30 19 H -1.6301 1.7178 0.1334 0
M  V30 20 H -0.4076 0.6453 2.1983 0
M  V30 21 H 0.9458 -0.4209 1.894 0
M  V30 22 H -1.8593 -0.8211 0.6932 0
M  V30 23 H -1.6177 -1.0274 3.1335 0
M  V30 24 H -1.0153 -3.0923 0.072 0
M  V30 25 H 0.5651 -2.7158 0.78 0
M  V30 26 H -0.0089 -1.8567 -0.6578 0
M  V30 27 H -2.7878 -3.0105 3.4115 0
M  V30 28 H -2.2366 -3.6099 1.8545 0
M  V30 29 H -3.3574 -2.2222 1.9355 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 4 6
M  V30 15 1 8 9
M  V30 16 1 3 15
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01454

>  <SMILES>
CNC(C)CC1=CC2=C(OCO2)C=C1

$$$$
DB01642
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0786 -0.1573 -0.9445 0
M  V30 2 C 1.1737 0.1902 -0.357 0 CFG=1
M  V30 3 C -0.9537 -0.797 0.0 0 CFG=1
M  V30 4 O 2.0205 0.8169 -1.3296 0
M  V30 5 C 0.9877 1.1985 0.7939 0 CFG=2
M  V30 6 C -1.2953 0.1606 1.1473 0 CFG=2
M  V30 7 C -2.2071 -1.2253 -0.7696 0
M  V30 8 C 2.4186 -0.0878 -2.3507 0
M  V30 9 O 2.2589 1.4486 1.4182 0
M  V30 10 C -0.0074 0.6525 1.8215 0 CFG=2
M  V30 11 O -2.1042 -0.4711 2.1462 0
M  V30 12 O -1.8386 -2.0921 -1.8423 0
M  V30 13 O -0.3629 1.6736 2.7697 0
M  V30 14 H 1.6821 -0.7106 0.0127 0
M  V30 15 H -0.4602 -1.7033 0.3755 0
M  V30 16 H 0.6304 2.1621 0.4097 0
M  V30 17 H -1.8492 1.0323 0.7746 0
M  V30 18 H -2.9118 -1.7614 -0.1276 0
M  V30 19 H -2.7159 -0.361 -1.2092 0
M  V30 20 H 3.0815 0.4436 -3.0389 0
M  V30 21 H 1.5518 -0.4456 -2.9142 0
M  V30 22 H 2.9673 -0.933 -1.9242 0
M  V30 23 H 2.8291 1.8026 0.7091 0
M  V30 24 H 0.4577 -0.1517 2.4052 0
M  V30 25 H -3.0332 -0.4212 1.8573 0
M  V30 26 H -1.1288 -1.6249 -2.3243 0
M  V30 27 H -0.9697 1.2418 3.4004 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 6 10
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01642

>  <SMILES>
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

$$$$
DB01465
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7859 -0.5432 1.4751 0
M  V30 2 C -0.9679 -0.965 0.4607 0
M  V30 3 C -2.3042 -1.5329 2.3544 0
M  V30 4 C -0.4211 0.0444 -0.3531 0
M  V30 5 C -0.6531 -2.3002 0.1981 0
M  V30 6 C 0.4419 -0.3062 -1.4119 0
M  V30 7 C -0.7199 1.5116 -0.1136 0
M  V30 8 C 0.2011 -2.6311 -0.8577 0
M  V30 9 C 0.7549 -1.6404 -1.6664 0
M  V30 10 C 0.4111 2.2622 0.6217 0 CFG=1
M  V30 11 O 1.5742 -2.1027 -2.6581 0
M  V30 12 N 0.1447 3.7093 0.6334 0
M  V30 13 C 0.5838 1.7985 2.0682 0
M  V30 14 C 2.1814 -1.1291 -3.498 0
M  V30 15 H -2.961 -2.2284 1.8216 0
M  V30 16 H -2.906 -1.0229 3.1129 0
M  V30 17 H -1.4984 -2.064 2.8718 0
M  V30 18 H -1.0533 -3.1131 0.7942 0
M  V30 19 H 0.8552 0.49 -2.0232 0
M  V30 20 H -0.89 1.9764 -1.0954 0
M  V30 21 H -1.6703 1.6345 0.4211 0
M  V30 22 H 0.438 -3.675 -1.0494 0
M  V30 23 H 1.36 2.1076 0.0946 0
M  V30 24 H -0.0123 4.0372 -0.3185 0
M  V30 25 H -0.7213 3.8903 1.1413 0
M  V30 26 H -0.3471 1.8991 2.6375 0
M  V30 27 H 0.8986 0.7512 2.1131 0
M  V30 28 H 1.3552 2.3871 2.5783 0
M  V30 29 H 1.4273 -0.5645 -4.0565 0
M  V30 30 H 2.8067 -1.6574 -4.2242 0
M  V30 31 H 2.8311 -0.4609 -2.9229 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 8 9
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 3 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01465

>  <SMILES>
COC1=CC(CC(C)N)=C(OC)C=C1

$$$$
DB01235
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9381 1.1728 4.0704 0
M  V30 2 C -0.1029 0.5381 3.4435 0
M  V30 3 O 1.1428 0.3798 3.9361 0
M  V30 4 C -0.2818 -0.0915 2.0619 0 CFG=1
M  V30 5 N -1.6735 -0.581 1.9201 0
M  V30 6 C 0.0936 0.9688 1.0121 0
M  V30 7 C 0.0985 0.4478 -0.407 0
M  V30 8 C 1.1067 -0.4284 -0.8364 0
M  V30 9 C -0.9041 0.8366 -1.3124 0
M  V30 10 C 1.098 -0.8992 -2.1428 0
M  V30 11 C -0.9131 0.3428 -2.6194 0
M  V30 12 O 2.1217 -1.6987 -2.562 0
M  V30 13 C 0.0803 -0.5377 -3.0195 0
M  V30 14 O 0.0272 -1.067 -4.2761 0
M  V30 15 H 1.1014 0.8091 4.8167 0
M  V30 16 H 0.3764 -0.9652 1.9959 0
M  V30 17 H -2.3132 0.1862 2.1352 0
M  V30 18 H -1.8404 -0.8356 0.9469 0
M  V30 19 H -0.5853 1.8293 1.0899 0
M  V30 20 H 1.0915 1.3744 1.2288 0
M  V30 21 H 1.9066 -0.7306 -0.1653 0
M  V30 22 H -1.6909 1.5223 -1.0035 0
M  V30 23 H -1.6989 0.6319 -3.3111 0
M  V30 24 H 2.306 -1.4362 -3.4828 0
M  V30 25 H 0.3225 -1.9922 -4.1893 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 11 13
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 14 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01235

>  <SMILES>
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O

$$$$
DB01159
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.2094 -1.5817 1.1163 0
M  V30 2 C -0.2954 -0.6469 0.2876 0 CFG=1
M  V30 3 Cl -1.4889 -0.2702 1.5574 0
M  V30 4 C 0.1743 0.5885 -0.4625 0
M  V30 5 F 0.7761 1.4955 0.3385 0
M  V30 6 F -0.864 1.2123 -1.0722 0
M  V30 7 F 1.0533 0.264 -1.4424 0
M  V30 8 H -0.7524 -1.3649 -0.3987 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 2 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01159

>  <SMILES>
[H]C(Cl)(Br)C(F)(F)F

$$$$
DB01711
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.4041 0.0825 3.306 0
M  V30 2 C 0.9136 0.0555 2.0588 0
M  V30 3 C 0.922 1.2059 1.2833 0
M  V30 4 C 0.4034 -1.1246 1.5378 0
M  V30 5 F 1.4212 2.3465 1.7799 0
M  V30 6 C 0.4173 1.1744 -0.0141 0
M  V30 7 F 0.4005 -2.2403 2.2807 0
M  V30 8 C -0.1003 -1.1521 0.2398 0
M  V30 9 F 0.4396 2.293 -0.7536 0
M  V30 10 C -0.099 -0.0047 -0.5582 0
M  V30 11 F -0.5829 -2.3026 -0.2519 0
M  V30 12 C -0.6853 -0.0242 -1.9316 0
M  V30 13 O -2.0631 0.2941 -1.8229 0
M  V30 14 H -0.1959 0.7078 -2.5826 0
M  V30 15 H -0.5782 -1.0106 -2.3951 0
M  V30 16 H -2.4295 0.2773 -2.7235 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 8 10
M  V30 14 1 12 14
M  V30 15 1 12 15
M  V30 16 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01711

>  <SMILES>
OCC1=C(F)C(F)=C(F)C(F)=C1F

$$$$
DB01055
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6308 4.2641 -0.5519 0
M  V30 2 C 0.6791 3.0681 -0.2876 0
M  V30 3 C 1.1885 2.0364 -1.255 0
M  V30 4 C 0.2142 2.5809 1.0363 0
M  V30 5 O 1.7036 2.447 -2.4659 0
M  V30 6 C 1.1074 0.7488 -0.8793 0
M  V30 7 C 0.1996 1.2625 1.2647 0
M  V30 8 N 0.5868 0.3037 0.3349 0
M  V30 9 C 0.5489 -1.1496 0.6659 0
M  V30 10 C -0.5374 -1.8669 -0.1451 0 CFG=2
M  V30 11 N -1.8187 -1.0438 -0.175 0 CHG=1
M  V30 12 C -0.7711 -3.1774 0.6266 0
M  V30 13 O -1.9194 -3.1535 1.1757 0
M  V30 14 O 0.1469 -4.0227 0.6048 0 CHG=-1
M  V30 15 H -0.0863 3.322 1.7644 0
M  V30 16 H 2.0933 1.6857 -2.9239 0
M  V30 17 H 1.4686 -0.0456 -1.5263 0
M  V30 18 H -0.119 0.8761 2.231 0
M  V30 19 H 1.5317 -1.5917 0.4556 0
M  V30 20 H 0.3869 -1.2766 1.7451 0
M  V30 21 H -0.2475 -2.0312 -1.1865 0
M  V30 22 H -1.6462 -0.0487 -0.0194 0
M  V30 23 H -2.3576 -1.4662 0.6169 0
M  V30 24 H -2.3711 -1.2343 -1.0113 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 7 8
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01055

>  <SMILES>
N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O

$$$$
DB01170
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.1556 -0.3851 -2.1581 0
M  V30 2 C -0.8603 -0.8389 -3.3171 0
M  V30 3 C -1.7491 -1.2949 -1.1796 0
M  V30 4 N -1.0308 -2.0773 -3.8127 0
M  V30 5 N -0.3032 -0.0141 -4.218 0
M  V30 6 C -1.9084 -0.5856 0.1848 0
M  V30 7 N -0.6796 -0.0496 0.8235 0
M  V30 8 C -1.0431 0.7433 2.0027 0
M  V30 9 C 0.3274 -1.0931 1.0326 0
M  V30 10 C 0.0305 1.6467 2.6249 0
M  V30 11 C 1.6861 -0.6815 1.6123 0
M  V30 12 C 0.8961 2.4591 1.6615 0
M  V30 13 C 2.4159 0.472 0.917 0
M  V30 14 C 1.6173 1.7187 0.5337 0
M  V30 15 H -1.1526 -2.2066 -1.0647 0
M  V30 16 H -2.7475 -1.5965 -1.5205 0
M  V30 17 H -1.4539 -2.7989 -3.25 0
M  V30 18 H -0.9085 -2.2637 -4.7945 0
M  V30 19 H 0.1812 -0.3438 -5.0343 0
M  V30 20 H -0.1252 0.9303 -3.901 0
M  V30 21 H -2.6033 0.2484 0.0181 0
M  V30 22 H -2.4065 -1.2793 0.8751 0
M  V30 23 H -1.4504 0.0909 2.7863 0
M  V30 24 H -1.8605 1.4212 1.7206 0
M  V30 25 H 0.5608 -1.5569 0.0677 0
M  V30 26 H -0.0872 -1.8869 1.6677 0
M  V30 27 H -0.4877 2.3633 3.278 0
M  V30 28 H 0.6624 1.0858 3.316 0
M  V30 29 H 2.345 -1.5597 1.5553 0
M  V30 30 H 1.6048 -0.4982 2.6855 0
M  V30 31 H 1.6482 2.9905 2.259 0
M  V30 32 H 0.2727 3.2397 1.2064 0
M  V30 33 H 2.8646 0.0779 -0.0043 0
M  V30 34 H 3.2586 0.7736 1.5519 0
M  V30 35 H 2.3178 2.4295 0.0741 0
M  V30 36 H 0.9145 1.4812 -0.2721 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 10 28
M  V30 29 1 11 29
M  V30 30 1 11 30
M  V30 31 1 12 31
M  V30 32 1 12 32
M  V30 33 1 13 33
M  V30 34 1 13 34
M  V30 35 1 14 35
M  V30 36 1 14 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01170

>  <SMILES>
NC(N)=NCCN1CCCCCCC1

$$$$
DB01236
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.5826 0.9157 -2.2489 0
M  V30 2 C -0.7106 1.3827 -0.9907 0
M  V30 3 F -2.0324 1.5837 -0.7653 0
M  V30 4 F -0.13 2.603 -0.9422 0
M  V30 5 C -0.1303 0.4483 0.0477 0
M  V30 6 O -0.8696 -0.7968 0.0753 0
M  V30 7 C 1.3367 0.304 -0.2948 0
M  V30 8 C -0.4166 -1.7096 1.0619 0
M  V30 9 F 1.9592 -0.443 0.6543 0
M  V30 10 F 1.9796 1.4894 -0.3186 0
M  V30 11 F 1.543 -0.3114 -1.4748 0
M  V30 12 F -1.4426 -2.5669 1.2862 0
M  V30 13 H -0.2349 0.9194 1.0324 0
M  V30 14 H 0.4358 -2.285 0.6934 0
M  V30 15 H -0.1825 -1.2101 2.0063 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 5 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01236

>  <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

$$$$
DB01686
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5869 -0.9924 3.209 0
M  V30 2 C 3.762 -0.0923 3.1491 0
M  V30 3 O 3.2911 0.4745 4.2794 0
M  V30 4 C 3.1122 0.4745 1.882 0 CFG=1
M  V30 5 N 4.0883 0.4406 0.7749 0
M  V30 6 C 1.8449 -0.3369 1.5787 0
M  V30 7 C 0.9985 0.2569 0.4504 0
M  V30 8 C -0.3008 -0.5256 0.2582 0
M  V30 9 N -1.0375 0.0911 -0.8362 0
M  V30 10 C -2.1777 -0.3943 -1.1923 0
M  V30 11 N -2.894 0.172 -2.2234 0
M  V30 12 N -2.7768 -1.4682 -0.6261 0
M  V30 13 C -2.2722 1.2168 -3.0325 0
M  V30 14 C -4.3164 -0.0301 -2.4456 0
M  V30 15 H 3.8 0.029 4.9885 0
M  V30 16 H 2.8615 1.5248 2.0698 0
M  V30 17 H 4.4492 -0.5113 0.6872 0
M  V30 18 H 3.6279 0.6604 -0.1054 0
M  V30 19 H 1.2321 -0.3949 2.4882 0
M  V30 20 H 2.1139 -1.3724 1.3309 0
M  V30 21 H 0.764 1.305 0.6747 0
M  V30 22 H 1.5584 0.2529 -0.4918 0
M  V30 23 H -0.8863 -0.4922 1.1847 0
M  V30 24 H -0.0642 -1.5702 0.0239 0
M  V30 25 H -3.5163 -1.9534 -1.1049 0
M  V30 26 H -2.3375 -1.95 0.1413 0
M  V30 27 H -2.3114 2.1761 -2.5063 0
M  V30 28 H -1.2269 0.9781 -3.2577 0
M  V30 29 H -2.7801 1.3312 -3.9965 0
M  V30 30 H -4.8711 0.0238 -1.5024 0
M  V30 31 H -4.4935 -1.0065 -2.9076 0
M  V30 32 H -4.7424 0.7315 -3.108 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 28 1 13 29
M  V30 29 1 14 30
M  V30 30 1 14 31
M  V30 31 1 14 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01686

>  <SMILES>
N[C@@H](CCC\N=C(/N)N(C)C)C(O)=O

$$$$
DB01445
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5837 3.7599 0.4693 0
M  V30 2 C 1.2951 3.3356 0.3086 0
M  V30 3 C 0.9489 1.9983 0.5142 0
M  V30 4 C 0.3502 4.2819 -0.0651 0
M  V30 5 C -0.3958 1.6088 0.3355 0
M  V30 6 C -0.9871 3.9195 -0.2472 0
M  V30 7 C -1.3282 2.5771 -0.0398 0
M  V30 8 C -1.0939 0.3628 0.4515 0
M  V30 9 N -2.546 1.947 -0.1436 0
M  V30 10 C -2.4176 0.6158 0.1475 0
M  V30 11 C -0.5046 -0.9632 0.8297 0
M  V30 12 C 0.1289 -1.6792 -0.3765 0
M  V30 13 N 0.8523 -2.9176 -0.0195 0
M  V30 14 C 1.6115 -3.3994 -1.1773 0
M  V30 15 C -0.0578 -3.9677 0.4425 0
M  V30 16 H 3.1239 2.999 0.7387 0
M  V30 17 H 1.6883 1.2609 0.8056 0
M  V30 18 H 0.6547 5.3143 -0.2163 0
M  V30 19 H -1.7272 4.6573 -0.5381 0
M  V30 20 H -3.4083 2.4079 -0.3986 0
M  V30 21 H -3.2784 -0.0389 0.1162 0
M  V30 22 H -1.2941 -1.5828 1.2713 0
M  V30 23 H 0.25 -0.812 1.6118 0
M  V30 24 H -0.6391 -1.8839 -1.135 0
M  V30 25 H 0.8414 -0.983 -0.8396 0
M  V30 26 H 2.3392 -2.6472 -1.5019 0
M  V30 27 H 0.9618 -3.6416 -2.0263 0
M  V30 28 H 2.1867 -4.2947 -0.9156 0
M  V30 29 H -0.8274 -4.205 -0.3008 0
M  V30 30 H -0.5513 -3.682 1.3766 0
M  V30 31 H 0.4972 -4.8864 0.6651 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 6 7
M  V30 16 1 9 10
M  V30 17 1 1 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01445

>  <SMILES>
CN(C)CCC1=CNC2=C1C=C(O)C=C2

$$$$
DB00914
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.4524 -2.299 1.6855 0
M  V30 2 C 1.8256 -1.7107 0.6226 0
M  V30 3 C 2.0604 -2.1423 2.9038 0
M  V30 4 N 0.9454 -0.7896 0.8153 0
M  V30 5 N 2.2333 -2.1801 -0.5781 0
M  V30 6 N 1.023 -1.4263 3.3734 0
M  V30 7 N 2.7194 -2.757 3.9047 0
M  V30 8 C 0.3118 -0.1827 -0.3544 0
M  V30 9 C -0.686 0.8734 0.1257 0
M  V30 10 C -1.3871 1.5476 -1.0273 0
M  V30 11 C -0.8409 2.6952 -1.6174 0
M  V30 12 C -2.5773 1.0176 -1.5429 0
M  V30 13 C -1.4792 3.3064 -2.6976 0
M  V30 14 C -3.214 1.6303 -2.6233 0
M  V30 15 C -2.6655 2.7744 -3.1997 0
M  V30 16 H 1.8728 -1.8371 -1.4507 0
M  V30 17 H 2.9418 -2.8976 -0.5731 0
M  V30 18 H 0.5235 -0.8919 2.6625 0
M  V30 19 H 0.9881 -1.0942 4.3214 0
M  V30 20 H 3.505 -3.3402 3.6542 0
M  V30 21 H 2.3092 -2.8638 4.8172 0
M  V30 22 H 1.0655 0.2911 -0.9957 0
M  V30 23 H -0.2155 -0.9442 -0.9423 0
M  V30 24 H -1.4292 0.415 0.7912 0
M  V30 25 H -0.1725 1.6274 0.7365 0
M  V30 26 H 0.0854 3.1198 -1.2367 0
M  V30 27 H -3.0155 0.1239 -1.1039 0
M  V30 28 H -1.0505 4.1982 -3.147 0
M  V30 29 H -4.1387 1.2146 -3.0147 0
M  V30 30 H -3.1624 3.2515 -4.0402 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 9 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00914

>  <SMILES>
NC(=N)NC(=N)NCCC1=CC=CC=C1

$$$$
DB00937
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7354 0.0 0.1561 0
M  V30 2 C 1.5862 -0.0914 -0.284 0
M  V30 3 C 1.1544 0.8707 -1.3508 0
M  V30 4 C 0.6067 -1.1772 0.2207 0 CFG=2
M  V30 5 C 2.1074 1.7692 -1.8559 0
M  V30 6 C -0.1468 0.9072 -1.8648 0
M  V30 7 N -0.5027 -0.5595 1.003 0
M  V30 8 C 1.3765 -2.2813 0.9601 0
M  V30 9 C 1.7664 2.682 -2.8566 0
M  V30 10 C -0.4866 1.8226 -2.8659 0
M  V30 11 C -0.0187 0.111 2.2296 0
M  V30 12 C -1.5908 -1.5049 1.3233 0
M  V30 13 C 0.4689 2.7074 -3.3617 0
M  V30 14 C -1.003 1.1571 2.7471 0
M  V30 15 C -2.2441 -2.1551 0.1067 0
M  V30 16 H 0.2093 -1.6364 -0.6921 0
M  V30 17 H 3.1256 1.7628 -1.4708 0
M  V30 18 H -0.9226 0.2445 -1.4958 0
M  V30 19 H 0.7264 -3.1212 1.2225 0
M  V30 20 H 2.1764 -2.6777 0.3238 0
M  V30 21 H 1.8507 -1.9125 1.8757 0
M  V30 22 H 2.5146 3.3724 -3.2381 0
M  V30 23 H -1.5018 1.8472 -3.255 0
M  V30 24 H 0.1992 -0.6152 3.0221 0
M  V30 25 H 0.9143 0.6501 2.034 0
M  V30 26 H -1.2492 -2.2871 2.0116 0
M  V30 27 H -2.3939 -0.9683 1.8403 0
M  V30 28 H 0.2013 3.4191 -4.1388 0
M  V30 29 H -0.5459 1.7236 3.5655 0
M  V30 30 H -1.9197 0.7062 3.1373 0
M  V30 31 H -1.2724 1.8682 1.9589 0
M  V30 32 H -3.1345 -2.7118 0.4184 0
M  V30 33 H -1.576 -2.8661 -0.3876 0
M  V30 34 H -2.562 -1.4032 -0.6223 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 10 13
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00937

>  <SMILES>
CCN(CC)C(C)C(=O)C1=CC=CC=C1

$$$$
DB01077
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.8405 -0.4202 1.3451 0
M  V30 2 O 0.1991 -1.65 1.8906 0
M  V30 3 O 0.719 0.8243 2.3584 0
M  V30 4 O 2.4404 -0.5634 1.3057 0
M  V30 5 C 0.322 0.2472 -0.2665 0
M  V30 6 P -1.484 0.399 -0.4313 0
M  V30 7 O 0.8643 1.6012 -0.3357 0
M  V30 8 C 0.9292 -0.5381 -1.4225 0
M  V30 9 O -2.2327 1.124 0.6388 0
M  V30 10 O -2.0777 -1.0688 -0.6819 0
M  V30 11 O -1.7706 1.0615 -1.868 0
M  V30 12 H 0.7772 0.5578 3.2961 0
M  V30 13 H 2.8041 -1.0499 2.068 0
M  V30 14 H 0.7176 1.9884 0.5537 0
M  V30 15 H 0.5908 -1.5781 -1.4066 0
M  V30 16 H 0.6515 -0.0975 -2.3853 0
M  V30 17 H 2.0227 -0.5311 -1.3708 0
M  V30 18 H -3.0475 -1.1136 -0.587 0
M  V30 19 H -2.6788 1.4033 -1.9558 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01077

>  <SMILES>
CC(O)(P(O)(O)=O)P(O)(O)=O

$$$$
DB01050
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.078 3.2839 3.1274 0
M  V30 2 C 0.4945 3.489 1.9968 0
M  V30 3 O -0.1021 4.4192 1.2242 0
M  V30 4 C 1.6309 2.7429 1.3213 0 CFG=1
M  V30 5 C 1.1412 1.4813 0.6336 0
M  V30 6 C 2.4485 3.6419 0.3898 0
M  V30 7 C 1.4713 0.2242 1.1591 0
M  V30 8 C 0.3422 1.5363 -0.5175 0
M  V30 9 C 1.0225 -0.947 0.5437 0
M  V30 10 C -0.1058 0.3647 -1.133 0
M  V30 11 C 0.23 -0.888 -0.6083 0
M  V30 12 C -0.2595 -2.155 -1.2681 0
M  V30 13 C -1.3698 -2.8782 -0.4806 0
M  V30 14 C -1.6395 -4.2491 -1.1058 0
M  V30 15 C -2.6671 -2.0662 -0.44 0
M  V30 16 H -0.8279 4.7569 1.7904 0
M  V30 17 H 2.3144 2.462 2.135 0
M  V30 18 H 1.8642 4.0035 -0.4631 0
M  V30 19 H 2.8145 4.5227 0.9292 0
M  V30 20 H 3.3158 3.1033 -0.0077 0
M  V30 21 H 2.0797 0.1433 2.0577 0
M  V30 22 H 0.0537 2.4944 -0.9457 0
M  V30 23 H 1.2947 -1.9088 0.9727 0
M  V30 24 H -0.7262 0.4392 -2.0233 0
M  V30 25 H -0.6062 -1.9354 -2.2865 0
M  V30 26 H 0.6044 -2.8221 -1.3891 0
M  V30 27 H -1.0389 -3.0422 0.5527 0
M  V30 28 H -0.7324 -4.8627 -1.1036 0
M  V30 29 H -1.9826 -4.1534 -2.1416 0
M  V30 30 H -2.4078 -4.7895 -0.5426 0
M  V30 31 H -2.5273 -1.1184 0.0891 0
M  V30 32 H -3.028 -1.843 -1.4498 0
M  V30 33 H -3.4539 -2.6191 0.0845 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01050

>  <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

$$$$
DB01188
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4038 0.3953 2.8491 0
M  V30 2 C -2.3481 -0.014 2.3708 0
M  V30 3 N -1.8127 0.454 1.1884 0
M  V30 4 C -1.556 -1.0684 3.0511 0
M  V30 5 O -2.5504 1.4581 0.5243 0
M  V30 6 C -0.6342 0.0304 0.608 0
M  V30 7 C -0.4056 -1.4967 2.5051 0
M  V30 8 C 0.0627 -0.9293 1.2512 0
M  V30 9 C -0.1713 0.6456 -0.7068 0
M  V30 10 C 0.4443 -2.5573 3.1365 0
M  V30 11 C 1.1755 1.378 -0.5521 0
M  V30 12 C -0.0957 -0.4033 -1.833 0
M  V30 13 C 1.6337 1.9933 -1.8737 0
M  V30 14 C 0.368 0.2198 -3.1489 0
M  V30 15 C 1.6964 0.9528 -2.9876 0
M  V30 16 H -1.958 -1.4498 3.9805 0
M  V30 17 H -3.3139 1.5679 1.1293 0
M  V30 18 H 0.998 -1.3056 0.8462 0
M  V30 19 H -0.8932 1.4008 -1.0406 0
M  V30 20 H 0.5509 -3.4156 2.4647 0
M  V30 21 H 0.0107 -2.9219 4.074 0
M  V30 22 H 1.4422 -2.1667 3.3627 0
M  V30 23 H 1.952 0.6881 -0.1984 0
M  V30 24 H 1.0871 2.1696 0.2022 0
M  V30 25 H -1.0793 -0.8661 -1.9806 0
M  V30 26 H 0.5972 -1.2102 -1.5635 0
M  V30 27 H 2.6199 2.4527 -1.7429 0
M  V30 28 H 0.9435 2.7959 -2.1614 0
M  V30 29 H 0.4687 -0.5616 -3.9104 0
M  V30 30 H -0.3947 0.9207 -3.5098 0
M  V30 31 H 1.9654 1.4396 -3.9317 0
M  V30 32 H 2.4884 0.2273 -2.7648 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 14 15
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01188

>  <SMILES>
CC1=CC(=O)N(O)C(=C1)C1CCCCC1

$$$$
DB01566
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3381 -3.5451 2.4411 0
M  V30 2 C 0.7924 -2.8307 1.4205 0
M  V30 3 C 0.6287 -4.7939 2.3065 0
M  V30 4 C -0.1535 -3.5465 0.7263 0
M  V30 5 C 1.1169 -1.5338 1.0818 0
M  V30 6 O -0.3222 -4.8016 1.2217 0
M  V30 7 C -0.828 -3.007 -0.3465 0
M  V30 8 C 0.4484 -0.9465 -0.0045 0
M  V30 9 C -0.5208 -1.6931 -0.7137 0
M  V30 10 C 0.7622 0.4767 -0.415 0
M  V30 11 C -0.362 1.4859 -0.0782 0 CFG=2
M  V30 12 N -0.0667 2.8292 -0.6167 0
M  V30 13 C -0.5331 1.6266 1.4416 0
M  V30 14 C -0.2737 2.9192 -2.0629 0
M  V30 15 C -0.0525 4.3532 -2.5229 0
M  V30 16 H 0.0943 -4.9958 3.2421 0
M  V30 17 H 1.358 -5.5948 2.139 0
M  V30 18 H 1.8669 -0.992 1.6484 0
M  V30 19 H -1.5697 -3.5837 -0.8869 0
M  V30 20 H -1.0377 -1.2475 -1.5616 0
M  V30 21 H 0.9591 0.4583 -1.4936 0
M  V30 22 H 1.7036 0.7987 0.0501 0
M  V30 23 H -1.3212 1.1369 -0.4816 0
M  V30 24 H -0.6694 3.5146 -0.1595 0
M  V30 25 H -1.3121 2.3588 1.684 0
M  V30 26 H 0.3967 1.9515 1.9219 0
M  V30 27 H -0.8373 0.6786 1.8966 0
M  V30 28 H -1.2935 2.6159 -2.3259 0
M  V30 29 H 0.4255 2.2725 -2.6011 0
M  V30 30 H -0.7579 5.039 -2.0412 0
M  V30 31 H 0.9644 4.6897 -2.2946 0
M  V30 32 H -0.1974 4.428 -3.6054 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 4 6
M  V30 16 1 8 9
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 7 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01566

>  <SMILES>
CCNC(C)CC1=CC2=C(OCO2)C=C1

$$$$
DB01085
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5795 2.37 -2.449 0
M  V30 2 C -1.2786 1.9908 -1.3302 0
M  V30 3 O -0.2847 2.5497 -0.5738 0
M  V30 4 C -1.9338 0.8724 -0.5529 0 CFG=2
M  V30 5 C -0.2404 1.8851 0.6912 0
M  V30 6 C -0.8176 0.5026 0.4283 0 CFG=2
M  V30 7 C -2.4872 -0.2317 -1.4505 0
M  V30 8 C 0.2404 -0.4592 -0.1558 0
M  V30 9 C -3.1989 -1.3218 -0.663 0
M  V30 10 C 1.3252 -0.7733 0.8213 0
M  V30 11 N 2.6496 -0.4311 0.6724 0
M  V30 12 C 1.2838 -1.4527 2.0234 0
M  V30 13 C 3.3224 -0.8856 1.7709 0
M  V30 14 C 3.2508 0.2772 -0.4312 0
M  V30 15 N 2.5204 -1.5036 2.6063 0
M  V30 16 H -2.765 1.332 2.0E-4 0
M  V30 17 H -0.8538 2.4552 1.3988 0
M  V30 18 H 0.7868 1.8799 1.0631 0
M  V30 19 H -1.2282 0.0752 1.3508 0
M  V30 20 H -1.6985 -0.671 -2.0716 0
M  V30 21 H -3.2053 0.2067 -2.1554 0
M  V30 22 H -0.2313 -1.4115 -0.4244 0
M  V30 23 H 0.6567 -0.0549 -1.0853 0
M  V30 24 H -3.6098 -2.0719 -1.346 0
M  V30 25 H -4.028 -0.9047 -0.0821 0
M  V30 26 H -2.5214 -1.832 0.0273 0
M  V30 27 H 0.4235 -1.9037 2.502 0
M  V30 28 H 4.3862 -0.744 1.9126 0
M  V30 29 H 2.7555 1.2455 -0.5361 0
M  V30 30 H 3.1249 -0.3224 -1.336 0
M  V30 31 H 4.3151 0.4286 -0.2339 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 5 6
M  V30 16 2 13 15
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 7 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01085

>  <SMILES>
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O

$$$$
DB01442
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3126 0.9456 1.4186 0
M  V30 2 C -2.1872 0.4731 0.8093 0
M  V30 3 C -3.2855 0.2164 2.6589 0
M  V30 4 C -1.714 0.8436 -0.4381 0
M  V30 5 C -1.5325 -0.4519 1.5896 0
M  V30 6 O -2.1586 -0.6748 2.7767 0
M  V30 7 O -2.4469 1.7699 -1.1214 0
M  V30 8 C -0.5328 0.234 -0.8802 0
M  V30 9 C -0.3687 -1.0639 1.1768 0
M  V30 10 C -1.9548 2.1777 -2.3902 0
M  V30 11 C 0.1471 -0.7181 -0.0802 0
M  V30 12 C 1.4243 -1.356 -0.5796 0
M  V30 13 C 2.6369 -0.4003 -0.5921 0 CFG=2
M  V30 14 N 3.7854 -1.0356 -1.2521 0
M  V30 15 C 3.0633 0.015 0.8163 0
M  V30 16 H -4.2069 -0.3715 2.7411 0
M  V30 17 H -3.2529 0.9333 3.4875 0
M  V30 18 H -0.1127 0.4788 -1.8515 0
M  V30 19 H 0.1237 -1.7874 1.818 0
M  V30 20 H -0.97 2.6479 -2.2999 0
M  V30 21 H -2.6448 2.9257 -2.7923 0
M  V30 22 H -1.9291 1.3375 -3.0918 0
M  V30 23 H 1.2323 -1.7276 -1.5955 0
M  V30 24 H 1.6546 -2.2464 0.0207 0
M  V30 25 H 2.3905 0.5051 -1.159 0
M  V30 26 H 3.5208 -1.3465 -2.186 0
M  V30 27 H 4.061 -1.8731 -0.7398 0
M  V30 28 H 3.2968 -0.8555 1.4394 0
M  V30 29 H 2.2747 0.5872 1.3156 0
M  V30 30 H 3.9531 0.6542 0.7832 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 5 6
M  V30 16 1 9 11
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01442

>  <SMILES>
COC1=CC(CC(C)N)=CC2=C1OCO2

$$$$
DB01123
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.079 0.9489 -0.7116 0
M  V30 2 C -1.0098 0.7519 0.2402 0
M  V30 3 C 0.9222 0.0605 -0.8503 0
M  V30 4 C -0.9788 -0.3564 1.1046 0
M  V30 5 C -2.0451 1.6685 0.3848 0
M  V30 6 C 1.037 -1.077 -0.0321 0
M  V30 7 C 1.8847 0.2626 -1.8328 0
M  V30 8 C 0.0653 -1.275 0.9545 0
M  V30 9 C -1.9753 -0.5196 2.0796 0
M  V30 10 C -3.0396 1.528 1.3585 0
M  V30 11 C 2.1023 -1.9727 -0.2138 0
M  V30 12 C 2.9461 -0.6257 -2.0357 0
M  V30 13 C -3.0006 0.4185 2.1987 0
M  V30 14 N -4.0672 2.4484 1.4561 0
M  V30 15 C 3.0515 -1.7411 -1.2091 0
M  V30 16 N 3.8977 -0.3781 -3.008 0
M  V30 17 H -2.0677 2.5204 -0.2898 0
M  V30 18 H 1.7945 1.1468 -2.4585 0
M  V30 19 H 0.1217 -2.1438 1.6054 0
M  V30 20 H -1.9617 -1.3763 2.7487 0
M  V30 21 H 2.2014 -2.852 0.4176 0
M  V30 22 H -3.7677 0.2741 2.9545 0
M  V30 23 H -4.7578 2.3765 2.1901 0
M  V30 24 H -4.0684 3.276 0.875 0
M  V30 25 H 3.8734 -2.4407 -1.3324 0
M  V30 26 H 4.6361 -1.0432 -3.1899 0
M  V30 27 H 3.7939 0.4079 -3.6356 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 6 8
M  V30 17 2 10 13
M  V30 18 1 12 15
M  V30 19 1 5 17
M  V30 20 1 7 18
M  V30 21 1 8 19
M  V30 22 1 9 20
M  V30 23 1 11 21
M  V30 24 1 13 22
M  V30 25 1 14 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 16 26
M  V30 29 1 16 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01123

>  <SMILES>
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

$$$$
DB01528
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5432 0.9314 -2.2522 0
M  V30 2 C 0.2082 0.9824 -0.9246 0
M  V30 3 C 1.2672 2.0308 -2.7892 0
M  V30 4 C -0.4476 -0.1505 -0.4147 0
M  V30 5 C 0.4651 2.0646 -0.0782 0
M  V30 6 C -0.8338 -0.1781 0.939 0
M  V30 7 C -0.739 -1.3525 -1.2911 0
M  V30 8 C 0.0801 2.0344 1.2736 0
M  V30 9 C -0.5737 0.9027 1.7852 0
M  V30 10 C 0.4966 -2.2336 -1.5783 0 CFG=2
M  V30 11 C 0.3727 3.2159 2.1585 0
M  V30 12 O -0.9104 0.9598 3.1123 0
M  V30 13 N 0.1676 -3.2701 -2.57 0
M  V30 14 C 1.0173 -2.9311 -0.3208 0
M  V30 15 C -1.5546 -0.1758 3.6743 0
M  V30 16 H 0.671 2.9486 -2.7567 0
M  V30 17 H 1.4787 1.8095 -3.8398 0
M  V30 18 H 2.2265 2.1613 -2.2776 0
M  V30 19 H 0.9658 2.9542 -0.4469 0
M  V30 20 H -1.3363 -1.066 1.3094 0
M  V30 21 H -1.171 -0.9905 -2.2344 0
M  V30 22 H -1.531 -1.9602 -0.8321 0
M  V30 23 H 1.3075 -1.625 -1.9937 0
M  V30 24 H 0.8849 4.0136 1.6102 0
M  V30 25 H -0.559 3.6326 2.5549 0
M  V30 26 H 1.0206 2.9164 2.9887 0
M  V30 27 H -0.1528 -2.8194 -3.427 0
M  V30 28 H -0.6138 -3.832 -2.2355 0
M  V30 29 H 0.2379 -3.5354 0.1569 0
M  V30 30 H 1.3805 -2.204 0.4126 0
M  V30 31 H 1.8576 -3.5931 -0.5601 0
M  V30 32 H -2.5236 -0.3562 3.1974 0
M  V30 33 H -1.7396 0.0347 4.7322 0
M  V30 34 H -0.9133 -1.0616 3.6193 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 8 9
M  V30 16 1 3 16
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01528

>  <SMILES>
COC1=CC(CC(C)N)=C(OC)C=C1C

$$$$
DB01352
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8264 3.1408 0.549 0
M  V30 2 C -2.0913 2.1741 0.383 0
M  V30 3 N -2.0201 1.5285 -0.8098 0
M  V30 4 N -1.3465 1.6601 1.3943 0
M  V30 5 C -1.252 0.4349 -1.0994 0
M  V30 6 C -0.5707 0.5377 1.3265 0
M  V30 7 O -1.391 -0.1188 -2.1876 0
M  V30 8 C -0.1884 0.0463 -0.073 0
M  V30 9 O -0.1912 0.0061 2.3688 0
M  V30 10 C 0.046 -1.506 -0.0289 0
M  V30 11 C 1.0775 0.8551 -0.4971 0
M  V30 12 C 0.739 -2.1074 -1.2603 0
M  V30 13 C -1.2534 -2.2841 0.2418 0
M  V30 14 C 2.3002 0.6628 0.3615 0
M  V30 15 C 2.8834 1.6433 1.0628 0
M  V30 16 H -2.6503 1.8468 -1.5332 0
M  V30 17 H -1.496 2.0562 2.3119 0
M  V30 18 H 0.7099 -1.724 0.8191 0
M  V30 19 H 0.8329 1.927 -0.5281 0
M  V30 20 H 1.3506 0.6052 -1.5307 0
M  V30 21 H 0.1405 -2.0045 -2.1686 0
M  V30 22 H 1.7174 -1.6552 -1.4412 0
M  V30 23 H 0.9116 -3.1793 -1.1091 0
M  V30 24 H -1.9534 -2.2128 -0.5963 0
M  V30 25 H -1.0361 -3.3466 0.398 0
M  V30 26 H -1.7613 -1.9218 1.1407 0
M  V30 27 H 2.738 -0.3328 0.4019 0
M  V30 28 H 2.504 2.6602 1.0629 0
M  V30 29 H 3.7661 1.4426 1.6637 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 6 8
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01352

>  <SMILES>
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O

$$$$
DB01648
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.2416 -0.8056 -3.1446 0
M  V30 2 C -0.3301 -1.198 -1.3417 0 CFG=1
M  V30 3 C 1.0806 -1.3578 -0.7535 0 CFG=2
M  V30 4 C -1.1464 -0.1099 -0.6206 0 CFG=2
M  V30 5 O 0.9834 -2.1022 0.4727 0
M  V30 6 C 1.7893 -0.0092 -0.5373 0 CFG=1
M  V30 7 O -0.4085 1.1006 -0.3634 0
M  V30 8 C -1.8438 -0.6268 0.6516 0
M  V30 9 O 2.2085 0.5781 -1.7732 0
M  V30 10 C 0.8788 0.956 0.2449 0 CFG=1
M  V30 11 O -2.714 0.3847 1.1647 0
M  V30 12 O 0.7792 0.5001 1.5952 0
M  V30 13 C 0.4605 1.56 2.4906 0
M  V30 14 H -1.547 -0.9763 -3.4073 0
M  V30 15 H -0.8655 -2.1526 -1.278 0
M  V30 16 H 1.6859 -1.9789 -1.4246 0
M  V30 17 H -1.9688 0.212 -1.2739 0
M  V30 18 H 1.0449 -1.478 1.2253 0
M  V30 19 H 2.6975 -0.1824 0.0525 0
M  V30 20 H -2.4576 -1.5045 0.4265 0
M  V30 21 H -1.1528 -0.8982 1.4493 0
M  V30 22 H 1.43 0.6328 -2.362 0
M  V30 23 H 1.3458 1.9489 0.2251 0
M  V30 24 H -2.2424 1.2315 1.0552 0
M  V30 25 H 0.3174 1.1341 3.4873 0
M  V30 26 H -0.4609 2.0661 2.1903 0
M  V30 27 H 1.2853 2.2777 2.5349 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 7 10
M  V30 14 1 1 14
M  V30 15 1 2 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01648

>  <SMILES>
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O

$$$$
DB00968
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0168 1.4864 3.7586 0
M  V30 2 C -0.1465 0.7574 3.3018 0
M  V30 3 O 1.031 0.6435 3.9487 0
M  V30 4 C -0.2134 -0.0068 1.96 0 CFG=1
M  V30 5 N -1.6324 -0.3732 1.7105 0
M  V30 6 C 0.348 0.9687 0.8911 0
M  V30 7 C 0.5779 -1.3177 2.0436 0
M  V30 8 C 0.3121 0.4911 -0.5448 0
M  V30 9 C -0.7916 0.7819 -1.3618 0
M  V30 10 C 1.3806 -0.2502 -1.0784 0
M  V30 11 C -0.8181 0.3255 -2.6731 0
M  V30 12 C 1.3521 -0.6896 -2.4047 0
M  V30 13 O -1.9312 0.5579 -3.4283 0
M  V30 14 C 0.2572 -0.383 -3.198 0
M  V30 15 O 0.2653 -0.7585 -4.5099 0
M  V30 16 H 0.9007 1.1799 4.7594 0
M  V30 17 H -1.7318 -0.7149 0.7551 0
M  V30 18 H -2.2049 0.4706 1.7811 0
M  V30 19 H -0.192 1.9255 0.9463 0
M  V30 20 H 1.3865 1.2294 1.1415 0
M  V30 21 H 1.6537 -1.1296 2.1371 0
M  V30 22 H 0.4289 -1.9443 1.157 0
M  V30 23 H 0.276 -1.9078 2.9177 0
M  V30 24 H -1.6358 1.349 -0.9779 0
M  V30 25 H 2.2488 -0.4847 -0.4655 0
M  V30 26 H 2.1867 -1.2495 -2.816 0
M  V30 27 H -2.0396 -0.2274 -3.996 0
M  V30 28 H -0.122 -0.0121 -5.0035 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 14 15
M  V30 15 1 12 14
M  V30 16 1 3 16
M  V30 17 1 5 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 15 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00968

>  <SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

$$$$
DB00943
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5793 -0.4735 2.6069 0
M  V30 2 C -1.8693 -0.3738 1.4157 0
M  V30 3 N -3.113 -0.7456 0.9638 0
M  V30 4 N -0.939 0.1086 0.4887 0
M  V30 5 C -3.3914 -0.6702 -0.2994 0
M  V30 6 C -1.2339 0.1685 -0.8542 0
M  V30 7 C 0.3654 0.4809 1.0067 0 CFG=2
M  V30 8 N -4.6396 -1.0517 -0.6821 0
M  V30 9 C -2.4282 -0.2002 -1.3133 0
M  V30 10 O 1.0484 1.3888 0.1162 0
M  V30 11 C 1.2939 -0.7126 1.1882 0
M  V30 12 C 2.4485 1.0281 0.082 0 CFG=1
M  V30 13 C 2.6529 -0.0636 1.117 0
M  V30 14 C 2.7756 0.5777 -1.3447 0
M  V30 15 O 2.5311 1.6515 -2.2532 0
M  V30 16 H -0.4647 0.5286 -1.5286 0
M  V30 17 H 0.2435 1.0112 1.9598 0
M  V30 18 H -5.2748 -1.3649 0.0418 0
M  V30 19 H -4.9663 -1.0256 -1.6362 0
M  V30 20 H -2.7029 -0.1658 -2.3567 0
M  V30 21 H 1.1798 -1.4297 0.3661 0
M  V30 22 H 1.1197 -1.2496 2.1251 0
M  V30 23 H 3.0277 1.9259 0.3239 0
M  V30 24 H 3.4587 -0.7613 0.8723 0
M  V30 25 H 2.8865 0.3913 2.0875 0
M  V30 26 H 3.8243 0.2814 -1.4377 0
M  V30 27 H 2.1419 -0.2584 -1.6564 0
M  V30 28 H 1.7175 2.0904 -1.9362 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 6 9
M  V30 16 1 12 13
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 11 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00943

>  <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1

$$$$
DB01064
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8009 2.8788 2.9567 0
M  V30 2 C 2.6914 2.0226 1.8955 0
M  V30 3 C 3.6352 2.1269 0.8785 0
M  V30 4 C 1.6764 1.0747 1.8207 0
M  V30 5 O 4.625 3.064 0.9603 0
M  V30 6 C 3.5859 1.2873 -0.2224 0
M  V30 7 C 1.6075 0.2094 0.715 0
M  V30 8 C 2.5726 0.3291 -0.304 0
M  V30 9 C 0.5048 -0.8211 0.5826 0 CFG=1
M  V30 10 O -0.0096 -1.1736 1.873 0
M  V30 11 C -0.6497 -0.3073 -0.3117 0
M  V30 12 N -1.8076 -1.2277 -0.2663 0
M  V30 13 C -2.8235 -0.8867 -1.2761 0
M  V30 14 C -4.1504 -1.5354 -0.871 0
M  V30 15 C -2.4157 -1.3842 -2.6638 0
M  V30 16 H 2.1072 2.6444 3.5976 0
M  V30 17 H 0.9361 0.9921 2.6118 0
M  V30 18 H 4.4566 3.519 1.8095 0
M  V30 19 H 4.3291 1.3761 -1.0086 0
M  V30 20 H 2.5408 -0.3279 -1.171 0
M  V30 21 H 0.9292 -1.7395 0.157 0
M  V30 22 H -0.5921 -1.9351 1.697 0
M  V30 23 H -0.9816 0.6782 0.0398 0
M  V30 24 H -0.273 -0.1841 -1.3326 0
M  V30 25 H -2.2314 -1.1185 0.6582 0
M  V30 26 H -2.9796 0.1988 -1.306 0
M  V30 27 H -4.4852 -1.1706 0.1065 0
M  V30 28 H -4.0649 -2.6266 -0.8146 0
M  V30 29 H -4.9351 -1.2967 -1.5973 0
M  V30 30 H -2.2268 -2.4637 -2.6617 0
M  V30 31 H -1.5131 -0.8843 -3.0276 0
M  V30 32 H -3.2103 -1.1866 -3.3919 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 1 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01064

>  <SMILES>
CC(C)NCC(O)C1=CC(O)=C(O)C=C1

$$$$
DB01273
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.3765 -2.4301 2.1869 0
M  V30 2 C -1.076 -1.4449 1.3193 0
M  V30 3 C -2.3547 -2.1656 3.0796 0
M  V30 4 C -1.7639 -0.1897 1.3546 0
M  V30 5 C -0.0735 -1.6606 0.38 0
M  V30 6 C -3.0177 -0.9557 3.1136 0
M  V30 7 N -2.7351 0.0489 2.2567 0
M  V30 8 C -1.4282 0.8114 0.4495 0
M  V30 9 C 0.2367 -0.6558 -0.5148 0
M  V30 10 C -0.436 0.5718 -0.4802 0
M  V30 11 C 1.2874 -0.6061 -1.5988 0 CFG=2
M  V30 12 C 0.1457 1.4771 -1.5402 0 CFG=2
M  V30 13 C 2.5963 0.0416 -1.0889 0
M  V30 14 C 0.6022 0.4002 -2.5403 0
M  V30 15 C 1.4081 2.2098 -1.028 0
M  V30 16 N 2.4194 1.3355 -0.3879 0
M  V30 17 H -2.5925 -2.9628 3.7745 0
M  V30 18 H 0.452 -2.6097 0.3617 0
M  V30 19 H -3.8008 -0.7577 3.8365 0
M  V30 20 H -1.9453 1.7648 0.4848 0
M  V30 21 H 1.4528 -1.5733 -2.081 0
M  V30 22 H -0.5913 2.157 -1.9762 0
M  V30 23 H 3.1026 -0.6458 -0.4009 0
M  V30 24 H 3.2774 0.1972 -1.9342 0
M  V30 25 H 1.2731 0.7896 -3.3139 0
M  V30 26 H -0.2606 -0.0584 -3.0439 0
M  V30 27 H 1.1178 2.976 -0.2991 0
M  V30 28 H 1.8858 2.7366 -1.8628 0
M  V30 29 H 2.08 1.1231 0.5537 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 6 7
M  V30 17 2 9 10
M  V30 18 1 12 14
M  V30 19 1 15 16
M  V30 20 1 3 17
M  V30 21 1 5 18
M  V30 22 1 6 19
M  V30 23 1 8 20
M  V30 24 1 11 21
M  V30 25 1 12 22
M  V30 26 1 13 23
M  V30 27 1 13 24
M  V30 28 1 14 25
M  V30 29 1 14 26
M  V30 30 1 15 27
M  V30 31 1 15 28
M  V30 32 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01273

>  <SMILES>
C1C2CNCC1C1=C2C=C2N=CC=NC2=C1

$$$$
DB00909
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.648 0.0823 2.2252 0
M  V30 2 O -1.4591 1.4139 1.6957 0
M  V30 3 O -2.0797 -0.1186 3.5909 0
M  V30 4 N -2.8385 -0.6171 1.2853 0
M  V30 5 C -0.1887 -0.9195 1.9247 0
M  V30 6 C 0.1628 -1.0266 0.4899 0
M  V30 7 N -0.0088 -2.1925 -0.1524 0
M  V30 8 C 0.7412 -0.048 -0.3624 0
M  V30 9 O 0.4341 -1.9809 -1.4469 0
M  V30 10 C 0.8859 -0.706 -1.5711 0
M  V30 11 C 1.1594 1.2909 -0.2712 0
M  V30 12 C 1.4185 -0.1322 -2.7223 0
M  V30 13 C 1.7003 1.9017 -1.4126 0
M  V30 14 C 1.8272 1.2011 -2.6157 0
M  V30 15 H -3.1311 0.0048 0.5303 0
M  V30 16 H -3.6056 -0.9673 1.8607 0
M  V30 17 H 0.6275 -0.4538 2.487 0
M  V30 18 H -0.3828 -1.9014 2.3696 0
M  V30 19 H 1.059 1.8552 0.652 0
M  V30 20 H 1.5099 -0.6917 -3.6451 0
M  V30 21 H 2.022 2.9403 -1.3595 0
M  V30 22 H 2.2497 1.7014 -3.4849 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 9 10
M  V30 15 1 13 14
M  V30 16 1 4 15
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 5 18
M  V30 20 1 11 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00909

>  <SMILES>
NS(=O)(=O)CC1=NOC2=CC=CC=C12

$$$$
DB01353
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.9136 -2.0336 0.8599 0
M  V30 2 C -2.9025 -1.3543 0.7211 0
M  V30 3 N -2.8374 -0.3502 -0.1915 0
M  V30 4 N -1.7746 -1.5996 1.4371 0
M  V30 5 C -1.7553 0.444 -0.4453 0
M  V30 6 C -0.5831 -0.9435 1.3133 0
M  V30 7 O -1.778 1.2224 -1.3971 0
M  V30 8 C -0.6056 0.3742 0.5519 0
M  V30 9 O 0.4232 -1.3981 1.8536 0
M  V30 10 C 0.7429 0.6077 -0.1742 0
M  V30 11 C -0.9015 1.5099 1.5788 0
M  V30 12 C 1.0509 -0.4226 -1.2737 0
M  V30 13 C 0.1928 1.7881 2.6033 0
M  V30 14 C 2.4035 -0.1385 -1.9296 0
M  V30 15 C 2.7179 -1.1512 -3.0191 0
M  V30 16 H -3.6418 -0.2316 -0.7917 0
M  V30 17 H -1.7875 -2.4156 2.0332 0
M  V30 18 H 1.5681 0.5805 0.5481 0
M  V30 19 H 0.7516 1.6113 -0.6196 0
M  V30 20 H -1.1007 2.4467 1.0407 0
M  V30 21 H -1.8253 1.2801 2.1274 0
M  V30 22 H 0.2703 -0.404 -2.0422 0
M  V30 23 H 1.0613 -1.4333 -0.8504 0
M  V30 24 H -0.1425 2.5642 3.2996 0
M  V30 25 H 0.4331 0.8993 3.1927 0
M  V30 26 H 1.1073 2.153 2.1277 0
M  V30 27 H 2.4027 0.8679 -2.3638 0
M  V30 28 H 3.1971 -0.166 -1.1739 0
M  V30 29 H 3.6883 -0.9295 -3.4738 0
M  V30 30 H 2.7575 -2.1663 -2.6114 0
M  V30 31 H 1.9594 -1.1267 -3.808 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 6 8
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01353

>  <SMILES>
CCCCC1(CC)C(=O)NC(=O)NC1=O

$$$$
DB01243
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.6751 -3.0168 2.2619 0
M  V30 2 C 1.1147 -1.8283 1.1456 0
M  V30 3 C 0.0992 -0.933 1.4787 0
M  V30 4 C 1.6957 -1.7692 -0.1145 0
M  V30 5 O -0.4863 -0.9805 2.7262 0
M  V30 6 C -0.3588 0.0296 0.5825 0
M  V30 7 C 1.2542 -0.8131 -1.0309 0
M  V30 8 N -1.3466 0.8537 0.9939 0
M  V30 9 C 0.2217 0.1013 -0.7005 0
M  V30 10 Cl 2.0231 -0.7966 -2.5831 0
M  V30 11 C -1.7951 1.7894 0.1295 0
M  V30 12 C -0.2836 1.0974 -1.5653 0
M  V30 13 C -1.3008 1.9493 -1.148 0
M  V30 14 H 2.4881 -2.4634 -0.3825 0
M  V30 15 H -1.1567 -0.2636 2.7104 0
M  V30 16 H -2.5898 2.428 0.5061 0
M  V30 17 H 0.1112 1.2175 -2.5717 0
M  V30 18 H -1.6945 2.7166 -1.8055 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 7 9
M  V30 14 1 12 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 11 16
M  V30 18 1 12 17
M  V30 19 1 13 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01243

>  <SMILES>
OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2

$$$$
DB01143
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4051 -2.2703 -1.2157 0
M  V30 2 P 0.2724 -0.4378 -2.2588 0
M  V30 3 C -1.2475 -2.4753 -0.4889 0
M  V30 4 O 1.5385 0.2856 -1.7931 0
M  V30 5 O -0.9953 0.1232 -1.6188 0 CHG=-1
M  V30 6 O 0.1856 -0.8334 -3.6987 0 CHG=-1
M  V30 7 C -1.4133 -1.7052 0.8317 0
M  V30 8 N -1.6469 -0.2371 0.6715 0 CHG=1
M  V30 9 C -0.7937 0.7178 1.4759 0
M  V30 10 C 0.4085 1.0178 0.6221 0
M  V30 11 C 1.6449 1.7767 1.0083 0
M  V30 12 N 2.4654 1.8412 -0.2382 0 CHG=1
M  V30 13 H -1.3588 -3.5439 -0.2759 0
M  V30 14 H -2.0243 -2.2123 -1.2137 0
M  V30 15 H -2.2951 -2.0774 1.3643 0
M  V30 16 H -0.5473 -1.8498 1.4875 0
M  V30 17 H -1.4186 -0.0436 -0.3687 0
M  V30 18 H -2.6408 0.0024 0.6561 0
M  V30 19 H -0.551 0.2441 2.431 0
M  V30 20 H -1.3983 1.6125 1.6498 0
M  V30 21 H 0.0212 1.5639 -0.2443 0
M  V30 22 H 0.7881 0.0321 0.354 0
M  V30 23 H 1.4479 2.8032 1.3262 0
M  V30 24 H 2.2366 1.2486 1.7605 0
M  V30 25 H 3.479 1.7712 -0.1683 0
M  V30 26 H 2.2008 1.0115 -0.8875 0
M  V30 27 H 2.1859 2.5733 -0.8995 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 3 13
M  V30 13 1 3 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 10 22
M  V30 22 1 11 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 26 1 12 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01143

>  <SMILES>
NCCCNCCSP(O)(O)=O

$$$$
DB01463
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.9539 -1.829 0.6359 0
M  V30 2 C 0.009 -1.1274 -0.2395 0 CFG=2
M  V30 3 C 2.2687 -1.1865 0.6485 0
M  V30 4 C -0.4501 0.2801 0.2634 0 CFG=1
M  V30 5 C -1.3436 -1.8849 -0.3521 0 CFG=2
M  V30 6 C 3.2275 -2.0011 1.5039 0
M  V30 7 C 0.1027 1.49 -0.4708 0
M  V30 8 C -2.0006 0.1812 0.1686 0 CFG=1
M  V30 9 C -2.2327 -0.8085 -0.9757 0
M  V30 10 C -2.0136 -2.0657 1.0253 0
M  V30 11 C 0.4412 2.6311 0.2776 0
M  V30 12 C 0.2669 1.5434 -1.8617 0
M  V30 13 C -2.4952 -0.6483 1.3693 0
M  V30 14 C 0.942 3.7783 -0.3411 0
M  V30 15 C 0.7681 2.6918 -2.4815 0
M  V30 16 C 1.1072 3.8078 -1.722 0
M  V30 17 H 1.0535 -2.7923 0.3161 0
M  V30 18 H 0.4433 -1.0797 -1.245 0
M  V30 19 H 2.2036 -0.1762 1.0654 0
M  V30 20 H 2.6725 -1.1129 -0.3676 0
M  V30 21 H -0.1675 0.3891 1.3202 0
M  V30 22 H -1.2738 -2.8135 -0.9238 0
M  V30 23 H 2.8676 -2.0809 2.5353 0
M  V30 24 H 3.3546 -3.0131 1.1049 0
M  V30 25 H 4.2117 -1.5224 1.5265 0
M  V30 26 H -2.5173 1.1389 0.0687 0
M  V30 27 H -1.8778 -0.4578 -1.9475 0
M  V30 28 H -3.2795 -1.1179 -1.0704 0
M  V30 29 H -2.8735 -2.7413 0.9486 0
M  V30 30 H -1.3408 -2.4687 1.7874 0
M  V30 31 H 0.3166 2.6334 1.3589 0
M  V30 32 H 0.0068 0.6991 -2.4928 0
M  V30 33 H -3.5893 -0.6269 1.4318 0
M  V30 34 H -2.0956 -0.296 2.3253 0
M  V30 35 H 1.2003 4.648 0.2569 0
M  V30 36 H 0.8904 2.7141 -3.5613 0
M  V30 37 H 1.4954 4.6997 -2.2058 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 8 9
M  V30 17 1 10 13
M  V30 18 1 15 16
M  V30 19 1 1 17
M  V30 20 1 2 18
M  V30 21 1 3 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 6 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01463

>  <SMILES>
CCNC1C2CCC(C2)C1C1=CC=CC=C1

$$$$
DB01460
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.1899 -0.3126 0.7034 0
M  V30 2 C 0.9897 0.0291 -0.0977 0
M  V30 3 C 3.3353 -0.6075 -0.1796 0
M  V30 4 C 1.905 -1.4603 1.5875 0
M  V30 5 C -0.0378 0.853 0.7009 0
M  V30 6 C 3.9762 0.6647 -0.7275 0
M  V30 7 C 2.878 -1.5335 2.7609 0
M  V30 8 C -1.2314 1.2184 -0.1298 0
M  V30 9 C -2.3678 0.3916 -0.4075 0
M  V30 10 C -1.4438 2.4208 -0.776 0
M  V30 11 C -3.2314 1.1264 -1.2204 0
M  V30 12 C -2.7408 -0.9185 -0.0427 0
M  V30 13 N -2.6466 2.3539 -1.4254 0
M  V30 14 C -4.4491 0.6176 -1.688 0
M  V30 15 C -3.9548 -1.4431 -0.5014 0
M  V30 16 C -4.7947 -0.6838 -1.3124 0
M  V30 17 H 0.5289 -0.8803 -0.5068 0
M  V30 18 H 1.2709 0.635 -0.9672 0
M  V30 19 H 4.1236 -1.1311 0.3719 0
M  V30 20 H 3.0411 -1.2708 -1.0029 0
M  V30 21 H 0.9049 -1.3712 2.0258 0
M  V30 22 H 1.9131 -2.4038 1.0272 0
M  V30 23 H -0.3836 0.3068 1.5855 0
M  V30 24 H 0.4397 1.7697 1.0712 0
M  V30 25 H 4.8782 0.4113 -1.2945 0
M  V30 26 H 4.2713 1.3364 0.0857 0
M  V30 27 H 3.3102 1.2119 -1.4004 0
M  V30 28 H 2.5744 -2.3328 3.4455 0
M  V30 29 H 2.8828 -0.5949 3.3254 0
M  V30 30 H 3.9014 -1.7481 2.4412 0
M  V30 31 H -0.8395 3.317 -0.8262 0
M  V30 32 H -2.0944 -1.5185 0.5904 0
M  V30 33 H -3.0528 3.0962 -1.9774 0
M  V30 34 H -5.1062 1.207 -2.3188 0
M  V30 35 H -4.2433 -2.4527 -0.2197 0
M  V30 36 H -5.7344 -1.1081 -1.6584 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 11 13
M  V30 17 1 15 16
M  V30 18 1 2 17
M  V30 19 1 2 18
M  V30 20 1 3 19
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 10 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01460

>  <SMILES>
CCN(CC)CCC1=CNC2=CC=CC=C12

$$$$
DB01437
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5562 2.0671 -1.7489 0
M  V30 2 C -0.0848 1.0588 -1.4534 0
M  V30 3 N -0.622 0.2838 -2.4564 0
M  V30 4 C -0.2805 0.559 -0.0028 0 CFG=2
M  V30 5 C -1.4223 -0.8236 -2.3446 0
M  V30 6 C 0.8477 -0.4195 0.4115 0
M  V30 7 C -1.6834 -0.1007 0.0336 0
M  V30 8 C -0.2001 1.7642 0.9819 0
M  V30 9 O -1.802 -1.4323 -3.3413 0
M  V30 10 C -1.7793 -1.2635 -0.948 0
M  V30 11 C 2.0957 -0.4259 -0.2387 0
M  V30 12 C 0.6801 -1.2993 1.4991 0
M  V30 13 C -1.2897 2.8218 0.8295 0
M  V30 14 C 3.1112 -1.3047 0.1502 0
M  V30 15 C 1.6961 -2.1774 1.8867 0
M  V30 16 C 2.9094 -2.1845 1.208 0
M  V30 17 H -0.421 0.5856 -3.3996 0
M  V30 18 H -1.9523 -0.4402 1.0396 0
M  V30 19 H -2.4481 0.6336 -0.2533 0
M  V30 20 H 0.7729 2.2629 0.8743 0
M  V30 21 H -0.2381 1.4022 2.0182 0
M  V30 22 H -2.808 -1.641 -0.9611 0
M  V30 23 H -1.1231 -2.0935 -0.6689 0
M  V30 24 H 2.3165 0.2614 -1.0534 0
M  V30 25 H -0.2416 -1.3112 2.0755 0
M  V30 26 H -1.0783 3.6681 1.4919 0
M  V30 27 H -1.3475 3.2062 -0.1924 0
M  V30 28 H -2.2711 2.4289 1.1111 0
M  V30 29 H 4.0654 -1.2927 -0.371 0
M  V30 30 H 1.5407 -2.8507 2.7261 0
M  V30 31 H 3.7012 -2.8644 1.5108 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 7 10
M  V30 17 1 15 16
M  V30 18 1 3 17
M  V30 19 1 7 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 10 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01437

>  <SMILES>
CCC1(CCC(=O)NC1=O)C1=CC=CC=C1

$$$$
DB01197
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.042 -1.2826 -3.2893 0
M  V30 2 C -0.1308 0.2867 -3.1196 0
M  V30 3 C 0.4375 0.4646 -1.7066 0 CFG=2
M  V30 4 C -0.6698 0.7675 -0.6995 0
M  V30 5 C 1.4246 1.6346 -1.6861 0
M  V30 6 O -1.6561 1.4301 -1.0271 0
M  V30 7 N -0.5052 0.3259 0.5935 0
M  V30 8 C 0.5969 -0.4637 1.149 0 CFG=2
M  V30 9 C -1.4797 0.6618 1.6188 0
M  V30 10 C 0.4598 -1.946 0.7906 0
M  V30 11 C 0.461 -0.2734 2.6584 0
M  V30 12 C -1.0437 -0.1102 2.8551 0
M  V30 13 O -0.5684 -2.5981 0.7147 0
M  V30 14 O 1.6553 -2.537 0.5821 0
M  V30 15 H -2.0816 -0.9355 -2.5114 0
M  V30 16 H -0.7975 1.1082 -3.4024 0
M  V30 17 H 0.6849 0.2593 -3.8498 0
M  V30 18 H 0.9803 -0.443 -1.4287 0
M  V30 19 H 1.83 1.797 -0.6821 0
M  V30 20 H 2.2653 1.4463 -2.3619 0
M  V30 21 H 0.9404 2.5675 -1.9969 0
M  V30 22 H 1.5533 -0.0889 0.7733 0
M  V30 23 H -2.4916 0.4022 1.2923 0
M  V30 24 H -1.4319 1.7437 1.7866 0
M  V30 25 H 0.8677 -1.1017 3.2464 0
M  V30 26 H 0.969 0.6493 2.9643 0
M  V30 27 H -1.2972 0.4083 3.7841 0
M  V30 28 H -1.5281 -1.0934 2.8752 0
M  V30 29 H 1.4214 -3.4636 0.3574 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 12
M  V30 15 1 1 15
M  V30 16 1 2 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 9 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01197

>  <SMILES>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

$$$$
DB01679
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.3287 -0.0821 0.9043 0 CFG=2
M  V30 2 O 1.1386 1.0183 1.4996 0
M  V30 3 O 1.115 -1.3876 0.4562 0
M  V30 4 O -0.5246 0.3023 -0.4015 0
M  V30 5 O -0.7877 -0.6693 1.8947 0
M  V30 6 P 2.1872 -2.0685 1.3969 0
M  V30 7 C -1.3482 1.4516 -0.3093 0
M  V30 8 O 3.5612 -1.5049 1.4361 0
M  V30 9 O 2.164 -3.5993 0.9401 0
M  V30 10 O 1.4741 -2.1671 2.828 0
M  V30 11 C -2.1019 1.6467 -1.6189 0
M  V30 12 C -1.1675 1.9197 -2.7889 0
M  V30 13 H -0.373 -1.0145 2.7117 0
M  V30 14 H -2.0632 1.3166 0.5089 0
M  V30 15 H -0.729 2.3277 -0.0893 0
M  V30 16 H 2.7294 -3.7447 0.1587 0
M  V30 17 H 2.0944 -2.5573 3.4753 0
M  V30 18 H -2.686 0.7468 -1.8439 0
M  V30 19 H -2.8026 2.4822 -1.5141 0
M  V30 20 H -1.746 2.0802 -3.704 0
M  V30 21 H -0.5644 2.8149 -2.6072 0
M  V30 22 H -0.4899 1.0779 -2.9625 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 5 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 12 21
M  V30 21 1 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01679

>  <SMILES>
CCCO[P@](O)(=O)OP(O)(O)=O

$$$$
DB01168
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7082 -0.7761 -2.8742 0
M  V30 2 C 0.9056 -0.1623 -2.1801 0
M  V30 3 N 0.3536 1.05 -2.5399 0
M  V30 4 C 0.4982 -0.7029 -0.8549 0
M  V30 5 C 0.6292 1.6693 -3.8276 0
M  V30 6 C 1.4183 -1.4809 -0.1439 0
M  V30 7 C -0.7752 -0.4763 -0.3211 0
M  V30 8 C 0.5225 3.1869 -3.716 0
M  V30 9 C -0.329 1.135 -4.8888 0
M  V30 10 C 1.08 -2.0041 1.1067 0
M  V30 11 C -1.1114 -1.0039 0.9287 0
M  V30 12 C -0.1853 -1.7633 1.6607 0
M  V30 13 C -0.56 -2.357 3.0023 0
M  V30 14 N -1.1072 -1.3787 3.9588 0
M  V30 15 N -0.0573 -0.4814 4.4076 0
M  V30 16 C -0.6704 0.7325 4.9352 0
M  V30 17 H -0.2543 1.5331 -1.8932 0
M  V30 18 H 1.6539 1.4124 -4.121 0
M  V30 19 H 2.4041 -1.6755 -0.5612 0
M  V30 20 H -1.5254 0.0839 -0.8699 0
M  V30 21 H 0.7579 3.6673 -4.6712 0
M  V30 22 H -0.4859 3.4947 -3.4177 0
M  V30 23 H 1.2199 3.5694 -2.9628 0
M  V30 24 H -1.3709 1.3495 -4.6259 0
M  V30 25 H -0.2332 0.0488 -4.992 0
M  V30 26 H -0.1224 1.5861 -5.8648 0
M  V30 27 H 1.8138 -2.5976 1.6467 0
M  V30 28 H -2.1016 -0.8184 1.3405 0
M  V30 29 H 0.2923 -2.8827 3.4514 0
M  V30 30 H -1.3255 -3.1207 2.8167 0
M  V30 31 H -1.5265 -1.8878 4.7405 0
M  V30 32 H 0.5446 -0.9026 5.1194 0
M  V30 33 H -1.3023 0.519 5.8041 0
M  V30 34 H 0.1133 1.4279 5.2513 0
M  V30 35 H -1.2707 1.2389 4.1716 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 11 12
M  V30 17 1 3 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01168

>  <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

$$$$
DB01034
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.6236 3.3681 2.1138 0
M  V30 2 C 4.4704 2.1797 2.3653 0
M  V30 3 N 5.1365 1.2108 1.6848 0
M  V30 4 C 3.5615 1.7682 3.4607 0 CFG=2
M  V30 5 O 3.6852 0.4091 3.9276 0
M  V30 6 C 2.4422 0.7642 3.3088 0 CFG=2
M  V30 7 C 2.1452 0.0119 2.0614 0
M  V30 8 O 3.0365 -0.4289 1.3439 0
M  V30 9 C 0.6698 -0.1601 1.769 0
M  V30 10 C 0.4318 -0.7967 0.403 0
M  V30 11 C -1.0375 -0.9563 0.1287 0
M  V30 12 C -1.6868 -0.3141 -0.8559 0
M  V30 13 C -3.1516 -0.4726 -1.1475 0
M  V30 14 C -3.3701 -1.0476 -2.5169 0
M  V30 15 C -4.008 -0.4097 -3.5113 0
M  V30 16 C -4.2242 -0.9904 -4.8709 0
M  V30 17 H 4.8861 0.2322 1.7982 0
M  V30 18 H 5.7543 1.4712 0.9308 0
M  V30 19 H 3.4298 2.5304 4.2212 0
M  V30 20 H 1.5864 0.9474 3.9506 0
M  V30 21 H 0.2382 -0.7832 2.5612 0
M  V30 22 H 0.196 0.8281 1.8088 0
M  V30 23 H 0.9104 -0.192 -0.3775 0
M  V30 24 H 0.9032 -1.7862 0.3607 0
M  V30 25 H -1.5801 -1.6521 0.7662 0
M  V30 26 H -1.1444 0.3757 -1.5005 0
M  V30 27 H -3.6295 -1.1315 -0.4125 0
M  V30 28 H -3.6339 0.5075 -1.051 0
M  V30 29 H -2.9818 -2.051 -2.6828 0
M  V30 30 H -4.3999 0.592 -3.3492 0
M  V30 31 H -5.2958 -1.0474 -5.0853 0
M  V30 32 H -3.8034 -1.9966 -4.9634 0
M  V30 33 H -3.755 -0.3533 -5.6267 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 5 6
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01034

>  <SMILES>
[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O

$$$$
DB01400
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0241 0.6224 1.0895 0
M  V30 2 C 1.2988 1.0491 1.985 0
M  V30 3 O -0.0695 1.2838 1.8173 0
M  V30 4 N 1.7404 1.3386 3.2657 0
M  V30 5 C -0.6224 1.0626 0.5448 0
M  V30 6 C 0.8831 1.8545 4.3214 0
M  V30 7 C 3.1435 1.1677 3.5978 0
M  V30 8 C -0.4341 -0.1383 -0.1423 0
M  V30 9 C -1.4102 2.0761 0.014 0
M  V30 10 C -0.974 -0.3127 -1.4246 0
M  V30 11 C -1.9799 1.9018 -1.2428 0
M  V30 12 N -0.6763 -1.596 -2.1844 0 CHG=1
M  V30 13 C -1.7576 0.7197 -1.9623 0
M  V30 14 C 0.8407 -1.7282 -2.3358 0
M  V30 15 C -1.2865 -1.6029 -3.5804 0
M  V30 16 C -1.2508 -2.7731 -1.406 0
M  V30 17 H -0.1616 1.9352 4.0154 0
M  V30 18 H 0.9453 1.1831 5.1829 0
M  V30 19 H 1.2428 2.847 4.6088 0
M  V30 20 H 3.7195 0.7689 2.7591 0
M  V30 21 H 3.2243 0.477 4.4423 0
M  V30 22 H 3.5585 2.1395 3.8812 0
M  V30 23 H 0.1624 -0.9108 0.3315 0
M  V30 24 H -1.5716 2.9983 0.5677 0
M  V30 25 H -2.592 2.6946 -1.6707 0
M  V30 26 H -2.2194 0.6598 -2.9418 0
M  V30 27 H 1.3005 -1.8617 -1.3528 0
M  V30 28 H 1.0442 -2.6125 -2.9481 0
M  V30 29 H 1.2229 -0.8299 -2.831 0
M  V30 30 H -2.3761 -1.5393 -3.4969 0
M  V30 31 H -0.8726 -0.7705 -4.1583 0
M  V30 32 H -1.019 -2.5475 -4.0662 0
M  V30 33 H -1.0784 -3.6837 -1.9884 0
M  V30 34 H -0.7425 -2.8617 -0.4417 0
M  V30 35 H -2.3248 -2.6114 -1.2677 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 11 13
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 11 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01400

>  <SMILES>
CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C

$$$$
DB01467
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.388 -2.4076 -0.6209 0
M  V30 2 C 0.1294 -1.0625 -0.6497 0
M  V30 3 C 0.91 -3.0008 -1.8027 0
M  V30 4 C -0.321 -0.4991 0.5552 0
M  V30 5 C 0.274 -0.2462 -1.7743 0
M  V30 6 C -0.6232 0.875 0.6091 0
M  V30 7 C -0.4757 -1.3406 1.8077 0
M  V30 8 C -0.0179 1.1297 -1.7179 0
M  V30 9 C -0.479 1.6913 -0.5159 0
M  V30 10 C 0.8641 -1.6827 2.4972 0 CFG=1
M  V30 11 C 0.1426 1.9642 -2.9695 0
M  V30 12 O -0.7544 3.0329 -0.5481 0
M  V30 13 N 1.5505 -0.4896 3.0151 0
M  V30 14 C 0.6277 -2.643 3.6623 0
M  V30 15 C -1.1633 2.089 -3.7401 0
M  V30 16 C -1.2684 3.6283 0.6357 0
M  V30 17 H 0.1885 -2.9426 -2.6241 0
M  V30 18 H 1.0894 -4.0597 -1.593 0
M  V30 19 H 1.8682 -2.5504 -2.082 0
M  V30 20 H 0.612 -0.6557 -2.7211 0
M  V30 21 H -0.9709 1.2845 1.5522 0
M  V30 22 H -1.1385 -0.8263 2.5173 0
M  V30 23 H -1.0073 -2.2643 1.5428 0
M  V30 24 H 1.5386 -2.1722 1.7856 0
M  V30 25 H 0.9052 1.5144 -3.6174 0
M  V30 26 H 0.5266 2.959 -2.7139 0
M  V30 27 H 1.7569 0.131 2.2307 0
M  V30 28 H 0.9226 0.0298 3.6257 0
M  V30 29 H -0.0317 -2.204 4.4196 0
M  V30 30 H 0.1648 -3.571 3.3097 0
M  V30 31 H 1.5722 -2.9098 4.1497 0
M  V30 32 H -1.0127 2.6871 -4.6444 0
M  V30 33 H -1.9386 2.575 -3.1384 0
M  V30 34 H -1.5404 1.106 -4.0422 0
M  V30 35 H -2.2237 3.1769 0.9233 0
M  V30 36 H -1.4515 4.6864 0.425 0
M  V30 37 H -0.5411 3.5734 1.4523 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 8 9
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 16 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01467

>  <SMILES>
CCC1=CC(OC)=C(CC(C)N)C=C1OC

$$$$
DB01516
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7879 1.088 -2.7218 0
M  V30 2 C 0.9254 0.6023 -1.7619 0
M  V30 3 C 3.0056 1.505 -2.1071 0
M  V30 4 C 0.9325 -0.7707 -1.4634 0
M  V30 5 C 0.0051 1.4772 -1.1596 0
M  V30 6 O 1.8589 -1.5324 -2.1279 0
M  V30 7 C 0.027 -1.2587 -0.5183 0
M  V30 8 O 0.0764 2.7921 -1.5422 0
M  V30 9 C -0.8912 0.9678 -0.2169 0
M  V30 10 C 1.7946 -2.9408 -1.9543 0
M  V30 11 C -0.8864 -0.3974 0.1122 0
M  V30 12 C -0.9436 3.6649 -1.0781 0
M  V30 13 C -1.8551 -0.9384 1.1409 0
M  V30 14 C -1.196 -1.2975 2.4903 0 CFG=2
M  V30 15 N -2.1578 -1.9795 3.3668 0
M  V30 16 C -0.6696 -0.0645 3.2259 0
M  V30 17 H 2.8352 2.3161 -1.3905 0
M  V30 18 H 3.6644 1.8844 -2.8941 0
M  V30 19 H 3.514 0.6676 -1.6168 0
M  V30 20 H 0.011 -2.3108 -0.2512 0
M  V30 21 H -1.6029 1.6172 0.2831 0
M  V30 22 H 2.0358 -3.2206 -0.9236 0
M  V30 23 H 2.5488 -3.3927 -2.6058 0
M  V30 24 H 0.8175 -3.3345 -2.2537 0
M  V30 25 H -1.9364 3.3128 -1.3778 0
M  V30 26 H -0.7839 4.6429 -1.5423 0
M  V30 27 H -0.8816 3.7986 0.0068 0
M  V30 28 H -2.3314 -1.8301 0.7103 0
M  V30 29 H -2.67 -0.2192 1.3003 0
M  V30 30 H -0.3575 -1.9837 2.3232 0
M  V30 31 H -2.5381 -2.7986 2.894 0
M  V30 32 H -2.9502 -1.3671 3.559 0
M  V30 33 H -1.4629 0.6723 3.3955 0
M  V30 34 H 0.1298 0.4229 2.6587 0
M  V30 35 H -0.2511 -0.3395 4.201 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 9 11
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 3 19
M  V30 20 1 7 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01516

>  <SMILES>
COC1=CC(CC(C)N)=CC(OC)=C1OC

$$$$
DB01351
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.5988 -2.3459 0.2344 0
M  V30 2 C -2.7449 -1.4794 0.3883 0
M  V30 3 N -2.7602 -0.3297 -0.3323 0
M  V30 4 N -1.7374 -1.6252 1.2857 0
M  V30 5 C -1.866 0.6969 -0.251 0
M  V30 6 C -0.7364 -0.7349 1.5414 0
M  V30 7 O -1.9969 1.6795 -0.9801 0
M  V30 8 C -0.7415 0.5659 0.7599 0
M  V30 9 O 0.1198 -1.0043 2.383 0
M  V30 10 C 0.6159 0.6961 0.0099 0
M  V30 11 C -0.8545 1.7426 1.7691 0
M  V30 12 C 0.8827 -0.4227 -1.0125 0
M  V30 13 C -2.1431 1.7553 2.5883 0
M  V30 14 C 2.1646 -0.1994 -1.839 0
M  V30 15 C 2.2715 -1.27 -2.9282 0
M  V30 16 C 3.4276 -0.2148 -0.9765 0
M  V30 17 H -3.5083 -0.2275 -1.0042 0
M  V30 18 H -1.7263 -2.4851 1.8167 0
M  V30 19 H 0.6558 1.6621 -0.511 0
M  V30 20 H 1.4289 0.7063 0.7464 0
M  V30 21 H -0.0089 1.7156 2.4689 0
M  V30 22 H -0.7828 2.6992 1.2351 0
M  V30 23 H 0.9469 -1.3893 -0.4979 0
M  V30 24 H 0.0346 -0.4902 -1.7044 0
M  V30 25 H -2.2443 0.85 3.1942 0
M  V30 26 H -3.0263 1.8452 1.9488 0
M  V30 27 H -2.1402 2.6117 3.2708 0
M  V30 28 H 2.0984 0.7774 -2.3345 0
M  V30 29 H 1.3949 -1.2469 -3.5844 0
M  V30 30 H 2.3442 -2.273 -2.4939 0
M  V30 31 H 3.157 -1.1049 -3.5511 0
M  V30 32 H 3.4421 0.6248 -0.2751 0
M  V30 33 H 3.5038 -1.1432 -0.4005 0
M  V30 34 H 4.3244 -0.1295 -1.5998 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01351

>  <SMILES>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

$$$$
DB01011
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2384 -0.8745 -1.9088 0
M  V30 2 C -0.0863 0.0101 -1.0659 0
M  V30 3 C 0.7553 1.1539 -1.4616 0
M  V30 4 C -0.7335 -0.0578 0.3435 0
M  V30 5 C 2.0514 0.9029 -1.8894 0
M  V30 6 C 0.2916 2.4677 -1.4783 0
M  V30 7 C -0.4953 -1.4616 0.9302 0
M  V30 8 C -2.2276 0.2716 0.1357 0
M  V30 9 C -0.1638 0.9589 1.3564 0
M  V30 10 N 2.9142 1.8752 -2.2702 0
M  V30 11 C 1.1568 3.4839 -1.8788 0
M  V30 12 C 0.8091 -1.9322 1.1199 0
M  V30 13 C -1.5226 -2.3347 1.3093 0
M  V30 14 C 2.447 3.1429 -2.2569 0
M  V30 15 N 1.1326 -3.1358 1.6463 0
M  V30 16 C -1.2209 -3.5867 1.8437 0
M  V30 17 C 0.1078 -3.9383 1.9919 0
M  V30 18 H 2.4465 -0.1088 -1.938 0
M  V30 19 H -0.7292 2.7122 -1.2039 0
M  V30 20 H -2.7066 -0.4371 -0.5503 0
M  V30 21 H -2.7814 0.2569 1.0816 0
M  V30 22 H -2.3602 1.2679 -0.3001 0
M  V30 23 H -0.4461 1.9876 1.1106 0
M  V30 24 H -0.5435 0.7641 2.3673 0
M  V30 25 H 0.9304 0.9248 1.4058 0
M  V30 26 H 0.832 4.5187 -1.9046 0
M  V30 27 H 1.6743 -1.3329 0.8479 0
M  V30 28 H -2.5696 -2.0711 1.1944 0
M  V30 29 H 3.1569 3.9012 -2.5763 0
M  V30 30 H -2.0083 -4.2731 2.1345 0
M  V30 31 H 0.3907 -4.9029 2.4024 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 11 14
M  V30 18 1 16 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01011

>  <SMILES>
CC(C)(C(=O)C1=CN=CC=C1)C1=CC=CN=C1

$$$$
DB01676
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.891 2.1881 2.3504 0
M  V30 2 N 1.2815 2.0096 1.1911 0 CHG=1
M  V30 3 O 2.0772 2.7248 0.5711 0 CHG=-1
M  V30 4 C 0.774 0.8341 0.4931 0
M  V30 5 C -0.613 0.6302 0.3347 0
M  V30 6 C 1.7329 -0.0702 0.0058 0
M  V30 7 C -0.9964 -0.5727 -0.2949 0
M  V30 8 C -1.6276 1.629 0.8308 0
M  V30 9 C 1.3019 -1.2322 -0.6421 0
M  V30 10 N -2.4045 -0.9194 -0.4495 0 CHG=1
M  V30 11 C -0.0629 -1.4973 -0.7934 0
M  V30 12 N 2.2913 -2.191 -1.1529 0 CHG=1
M  V30 13 O -2.7981 -1.1495 -1.5988 0
M  V30 14 O -3.0874 -0.9731 0.5797 0 CHG=-1
M  V30 15 O 3.4872 -1.9197 -0.988 0
M  V30 16 O 1.8642 -3.2093 -1.711 0 CHG=-1
M  V30 17 H 2.7952 0.1365 0.1401 0
M  V30 18 H -2.5284 1.6311 0.2086 0
M  V30 19 H -1.2429 2.6527 0.7809 0
M  V30 20 H -1.9067 1.4014 1.8641 0
M  V30 21 H -0.4067 -2.408 -1.2851 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 9 11
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01676

>  <SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

$$$$
DB01262
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5778 0.7886 0.0 0
M  V30 2 C 1.583 -0.4334 0.1262 0
M  V30 3 N 2.7441 -1.1323 -0.0247 0
M  V30 4 N 0.4405 -1.1315 0.4254 0
M  V30 5 C 2.7281 -2.4169 0.0408 0
M  V30 6 C 0.52 -2.4836 0.4425 0
M  V30 7 C -0.8372 -0.4742 0.6146 0 CFG=2
M  V30 8 N 1.6062 -3.1417 0.2627 0
M  V30 9 N 3.8743 -3.106 -0.1148 0
M  V30 10 O -1.2909 0.0338 -0.6471 0
M  V30 11 C -0.8799 0.6516 1.6413 0
M  V30 12 C -1.7654 1.3793 -0.434 0 CFG=1
M  V30 13 C -1.0792 1.9049 0.8194 0 CFG=1
M  V30 14 C -1.4571 2.2135 -1.6742 0
M  V30 15 O -1.8856 2.8337 1.5318 0
M  V30 16 O -2.1629 1.6835 -2.7963 0
M  V30 17 H -0.424 -3.0186 0.6285 0
M  V30 18 H -1.5689 -1.2329 0.9182 0
M  V30 19 H 4.7317 -2.6064 -0.2932 0
M  V30 20 H 3.8619 -4.1127 -0.0767 0
M  V30 21 H -1.7328 0.5025 2.3164 0
M  V30 22 H 0.006 0.7011 2.2826 0
M  V30 23 H -2.8524 1.3183 -0.2969 0
M  V30 24 H -0.1202 2.3827 0.6001 0
M  V30 25 H -1.7657 3.2542 -1.5391 0
M  V30 26 H -0.3899 2.1876 -1.9172 0
M  V30 27 H -1.8611 3.6803 1.0511 0
M  V30 28 H -1.9347 0.7345 -2.8249 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 6 8
M  V30 17 1 12 13
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 11 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01262

>  <SMILES>
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1

$$$$
DB00885
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0982 -0.4032 -1.4523 0
M  V30 2 C -1.173 -0.2845 -0.6466 0
M  V30 3 N -0.0062 0.4265 -0.9493 0
M  V30 4 C -1.2365 -0.8961 0.7158 0
M  V30 5 C 1.0187 0.5404 -0.0155 0
M  V30 6 C 0.1072 1.0176 -2.2045 0
M  V30 7 C -2.3783 -1.6476 1.143 0
M  V30 8 C -0.1614 -0.6906 1.4931 0
M  V30 9 N 0.9636 0.0098 1.1665 0
M  V30 10 C 2.2389 1.322 -0.4212 0
M  V30 11 C 1.1907 1.7122 -2.5662 0
M  V30 12 N -2.3892 -2.1935 2.4129 0
M  V30 13 N -3.5097 -1.9283 0.4762 0
M  V30 14 C 2.2834 1.8661 -1.647 0
M  V30 15 C 3.3461 1.4494 0.5772 0
M  V30 16 N -3.5422 -2.8296 2.556 0
M  V30 17 N -4.17 -2.647 1.3909 0
M  V30 18 H -0.7281 0.8925 -2.8895 0
M  V30 19 H -0.1352 -1.1061 2.4999 0
M  V30 20 H 1.2638 2.1671 -3.5488 0
M  V30 21 H 3.1447 2.4377 -1.9801 0
M  V30 22 H 4.1832 2.0353 0.1825 0
M  V30 23 H 3.7341 0.4627 0.8503 0
M  V30 24 H 2.9915 1.9508 1.4838 0
M  V30 25 H -5.0937 -3.0322 1.2133 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 7 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 8 9
M  V30 18 1 11 14
M  V30 19 1 16 17
M  V30 20 1 6 18
M  V30 21 1 8 19
M  V30 22 1 11 20
M  V30 23 1 14 21
M  V30 24 1 15 22
M  V30 25 1 15 23
M  V30 26 1 15 24
M  V30 27 1 17 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00885

>  <SMILES>
CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1

$$$$
DB01428
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3968 2.7805 0.635 0
M  V30 2 C -0.2183 1.72 0.0363 0
M  V30 3 C -0.169 0.4588 0.8208 0
M  V30 4 C -0.0798 1.7403 -1.4379 0
M  V30 5 C -0.8156 0.3912 2.0613 0
M  V30 6 C 0.5421 -0.6589 0.3661 0
M  V30 7 C -0.7241 0.7945 -2.2441 0
M  V30 8 C 0.6716 2.7647 -2.0235 0
M  V30 9 O -1.4892 1.4522 2.6069 0
M  V30 10 C -0.7973 -0.7856 2.8075 0
M  V30 11 C 0.5664 -1.8386 1.1222 0
M  V30 12 C -0.5825 0.855 -3.6315 0
M  V30 13 C 0.8102 2.8202 -3.4108 0
M  V30 14 C -0.1092 -1.9083 2.342 0
M  V30 15 C 0.1876 1.8632 -4.2125 0
M  V30 16 O -0.1654 -2.9969 3.1674 0
M  V30 17 C 0.529 -4.1644 2.7484 0
M  V30 18 H 1.0988 -0.6306 -0.567 0
M  V30 19 H -1.3524 0.0212 -1.8092 0
M  V30 20 H 1.1469 3.5205 -1.4015 0
M  V30 21 H -1.2614 2.2521 2.0806 0
M  V30 22 H -1.3146 -0.8236 3.763 0
M  V30 23 H 1.1271 -2.6823 0.7326 0
M  V30 24 H -1.0822 0.1234 -4.2621 0
M  V30 25 H 1.3967 3.6144 -3.8663 0
M  V30 26 H 0.2918 1.9119 -5.294 0
M  V30 27 H 0.1219 -4.5494 1.8076 0
M  V30 28 H 0.3833 -4.933 3.5135 0
M  V30 29 H 1.6044 -3.9755 2.6664 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 11 14
M  V30 18 1 13 15
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 15 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01428

>  <SMILES>
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1

$$$$
DB01549
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.6351 0.0793 1.2706 0
M  V30 2 C 0.318 -0.0172 0.1281 0
M  V30 3 C -1.8039 -0.7991 1.2167 0
M  V30 4 C -0.1062 -0.0312 2.6283 0
M  V30 5 C -0.4389 0.5054 -1.1315 0
M  V30 6 C 0.8891 -1.4689 -0.0314 0
M  V30 7 C 1.5554 0.9108 0.4018 0
M  V30 8 C -2.4829 -0.4956 2.5398 0
M  V30 9 C -1.3304 -0.2781 3.5069 0
M  V30 10 C -0.8279 -0.3231 -2.1991 0
M  V30 11 C -0.8356 1.8586 -1.1992 0
M  V30 12 C 2.0363 -1.6 -1.0449 0
M  V30 13 C 2.64 0.8131 -0.6728 0
M  V30 14 C -1.5226 0.1852 -3.303 0
M  V30 15 C -1.5304 2.3679 -2.2999 0
M  V30 16 C 3.1632 -0.6118 -0.7817 0
M  V30 17 C -1.8666 1.5315 -3.3572 0
M  V30 18 H -1.528 -1.8588 1.182 0
M  V30 19 H -2.4767 -0.5784 0.3831 0
M  V30 20 H 0.4 0.8874 2.942 0
M  V30 21 H 0.5902 -0.8674 2.7469 0
M  V30 22 H 0.1048 -2.1856 -0.2994 0
M  V30 23 H 1.2839 -1.8151 0.932 0
M  V30 24 H 2.0322 0.63 1.3505 0
M  V30 25 H 1.2642 1.9605 0.5205 0
M  V30 26 H -3.0789 0.4221 2.4606 0
M  V30 27 H -3.1474 -1.3025 2.8631 0
M  V30 28 H -1.1777 -1.1655 4.1312 0
M  V30 29 H -1.5358 0.5695 4.1693 0
M  V30 30 H -0.6141 -1.387 -2.1982 0
M  V30 31 H -0.6262 2.5315 -0.3705 0
M  V30 32 H 2.4346 -2.6209 -1.004 0
M  V30 33 H 1.6703 -1.4579 -2.0664 0
M  V30 34 H 3.4685 1.4826 -0.4135 0
M  V30 35 H 2.2554 1.1491 -1.6423 0
M  V30 36 H -1.8022 -0.4781 -4.1173 0
M  V30 37 H -1.8171 3.4158 -2.3204 0
M  V30 38 H 3.9063 -0.6744 -1.5846 0
M  V30 39 H 3.6772 -0.885 0.1481 0
M  V30 40 H -2.4096 1.9233 -4.2124 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 8 9
M  V30 18 1 13 16
M  V30 19 1 15 17
M  V30 20 1 3 18
M  V30 21 1 3 19
M  V30 22 1 4 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01549

>  <SMILES>
C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1

$$$$
DB01119
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.8595 2.7677 -0.5028 0
M  V30 2 C -2.5644 1.7047 -0.1197 0
M  V30 3 C -1.5361 1.5078 -1.0315 0
M  V30 4 C -2.5514 1.043 1.1079 0
M  V30 5 C -0.4955 0.637 -0.6921 0
M  V30 6 C -1.4994 0.1755 1.4269 0
M  V30 7 S 0.8152 0.3785 -1.8405 0
M  V30 8 C -0.4527 -0.0377 0.5228 0
M  V30 9 O 0.1974 -0.2528 -2.9907 0
M  V30 10 O 1.4703 1.666 -1.9697 0
M  V30 11 N 1.8576 -0.664 -1.1804 0
M  V30 12 N 0.5954 -0.8998 0.8364 0
M  V30 13 C 1.6479 -1.1493 -0.0068 0
M  V30 14 C 2.6899 -2.1175 0.5139 0
M  V30 15 H -1.5351 2.0181 -1.9917 0
M  V30 16 H -3.3574 1.1978 1.8218 0
M  V30 17 H -1.5132 -0.3281 2.3908 0
M  V30 18 H 0.5652 -1.36 1.7391 0
M  V30 19 H 3.1178 -1.7253 1.441 0
M  V30 20 H 3.4911 -2.2604 -0.2164 0
M  V30 21 H 2.2174 -3.0826 0.7189 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 6 8
M  V30 15 1 12 13
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 6 17
M  V30 19 1 12 18
M  V30 20 1 14 19
M  V30 21 1 14 20
M  V30 22 1 14 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01119

>  <SMILES>
CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2

$$$$
DB01247
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.346 1.346 0.554 0
M  V30 2 C -1.3624 0.7061 -0.4965 0
M  V30 3 N -0.7095 -0.5115 -0.6553 0
M  V30 4 C -2.0699 1.1624 -1.6917 0
M  V30 5 N -0.0027 -1.1036 0.4171 0
M  V30 6 N -2.0588 0.4583 -2.8385 0
M  V30 7 C -2.8351 2.3472 -1.8385 0
M  V30 8 C 1.4288 -0.7879 0.3386 0
M  V30 9 O -2.8206 1.1846 -3.7364 0
M  V30 10 C -3.2824 2.3122 -3.1347 0
M  V30 11 C 2.1655 -1.3316 1.5387 0
M  V30 12 C -4.1171 3.2015 -3.9609 0
M  V30 13 C 2.4583 -0.5025 2.6315 0
M  V30 14 C 2.5363 -2.6829 1.5935 0
M  V30 15 C 3.1259 -1.0114 3.7469 0
M  V30 16 C 3.2035 -3.1897 2.7098 0
M  V30 17 C 3.5001 -2.3535 3.7847 0
M  V30 18 H -0.7938 -0.9994 -1.5468 0
M  V30 19 H -0.36 -0.6944 1.29 0
M  V30 20 H -3.0236 3.1066 -1.0936 0
M  V30 21 H 1.861 -1.2195 -0.5728 0
M  V30 22 H 1.5836 0.2971 0.2763 0
M  V30 23 H -3.558 3.5498 -4.8348 0
M  V30 24 H -5.0106 2.6746 -4.3095 0
M  V30 25 H -4.4396 4.0787 -3.3915 0
M  V30 26 H 2.1653 0.5452 2.6205 0
M  V30 27 H 2.2981 -3.3475 0.7659 0
M  V30 28 H 3.3505 -0.3611 4.5883 0
M  V30 29 H 3.4868 -4.2383 2.7424 0
M  V30 30 H 4.0174 -2.7493 4.6545 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 9 10
M  V30 18 1 16 17
M  V30 19 1 3 18
M  V30 20 1 5 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01247

>  <SMILES>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

$$$$
DB01191
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.1866 -3.5632 3.4046 0
M  V30 2 C -1.4716 -3.7846 2.09 0
M  V30 3 F -2.8184 -3.621 1.969 0
M  V30 4 F -1.2366 -5.1108 1.8806 0
M  V30 5 C -0.697 -2.8876 1.1577 0
M  V30 6 C -0.3607 -1.5791 1.5452 0
M  V30 7 C -0.3346 -3.3308 -0.122 0
M  V30 8 C 0.3385 -0.724 0.6795 0
M  V30 9 C 0.3615 -2.4894 -0.9885 0
M  V30 10 C 0.6972 -1.1959 -0.5885 0
M  V30 11 C 0.7008 0.6795 1.1154 0
M  V30 12 C -0.1175 1.835 0.4812 0 CFG=1
M  V30 13 N 0.1029 2.0226 -0.9642 0
M  V30 14 C -1.6207 1.6548 0.7296 0
M  V30 15 C 1.4067 2.6108 -1.2695 0
M  V30 16 C 1.5307 2.8239 -2.7713 0
M  V30 17 H -0.6507 -1.226 2.5346 0
M  V30 18 H -0.5947 -4.3361 -0.4496 0
M  V30 19 H 0.6397 -2.8371 -1.9803 0
M  V30 20 H 1.2335 -0.5495 -1.2801 0
M  V30 21 H 0.5892 0.7473 2.2066 0
M  V30 22 H 1.7738 0.8282 0.9412 0
M  V30 23 H 0.171 2.7615 0.9963 0
M  V30 24 H -0.6294 2.6228 -1.3443 0
M  V30 25 H -2.1766 2.5448 0.4127 0
M  V30 26 H -2.0282 0.798 0.182 0
M  V30 27 H -1.8226 1.5058 1.796 0
M  V30 28 H 2.2192 1.9534 -0.9451 0
M  V30 29 H 1.5228 3.5753 -0.7622 0
M  V30 30 H 1.4393 1.8768 -3.314 0
M  V30 31 H 0.7595 3.5082 -3.1412 0
M  V30 32 H 2.5074 3.2568 -3.0108 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 9 10
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01191

>  <SMILES>
CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F

$$$$
DB01424
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5696 0.7845 -1.4126 0
M  V30 2 C -0.8818 0.434 -0.4628 0
M  V30 3 N 0.073 -0.5824 -0.4194 0
M  V30 4 C -0.8759 1.1019 0.9144 0
M  V30 5 N 0.6526 -0.6114 0.8512 0
M  V30 6 C 0.662 -1.1801 -1.5479 0
M  V30 7 N -1.696 2.186 1.2269 0
M  V30 8 C 0.0532 0.4012 1.605 0
M  V30 9 C 1.0897 -1.8909 1.3925 0
M  V30 10 C 2.0529 -1.1961 -1.7115 0
M  V30 11 C -0.1485 -1.7514 -2.5344 0
M  V30 12 C -2.8781 2.5063 0.4252 0
M  V30 13 C -1.3731 3.166 2.2549 0
M  V30 14 C 0.4173 0.561 3.0477 0
M  V30 15 C 2.6249 -1.7925 -2.8372 0
M  V30 16 C 0.4238 -2.3477 -3.6601 0
M  V30 17 C 1.8099 -2.3706 -3.8092 0
M  V30 18 H 1.596 -2.5129 0.6493 0
M  V30 19 H 1.8004 -1.7385 2.2115 0
M  V30 20 H 0.2325 -2.455 1.7761 0
M  V30 21 H 2.6956 -0.729 -0.97 0
M  V30 22 H -1.2313 -1.7307 -2.4336 0
M  V30 23 H -2.5908 3.0489 -0.4809 0
M  V30 24 H -3.5771 3.1355 0.9884 0
M  V30 25 H -3.4295 1.6003 0.1518 0
M  V30 26 H -0.2912 3.2655 2.3924 0
M  V30 27 H -1.8345 2.8829 3.206 0
M  V30 28 H -1.743 4.1618 1.9841 0
M  V30 29 H 1.4402 0.9395 3.1388 0
M  V30 30 H 0.3559 -0.3972 3.574 0
M  V30 31 H -0.2463 1.2393 3.5856 0
M  V30 32 H 3.7047 -1.7972 -2.9592 0
M  V30 33 H -0.2141 -2.7865 -4.4226 0
M  V30 34 H 2.2537 -2.83 -4.6886 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 15 17
M  V30 17 1 5 8
M  V30 18 1 16 17
M  V30 19 1 9 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01424

>  <SMILES>
CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

$$$$
DB01174
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.389 1.1143 -3.2661 0
M  V30 2 C -1.4888 0.8457 -2.4782 0
M  V30 3 N -0.9423 1.7906 -1.6705 0
M  V30 4 N -0.9352 -0.3929 -2.4233 0
M  V30 5 C 0.1016 1.6039 -0.8064 0
M  V30 6 C 0.1094 -0.7721 -1.6254 0
M  V30 7 O 0.6712 2.5852 -0.3281 0
M  V30 8 C 0.4408 0.1497 -0.4405 0
M  V30 9 O 0.6856 -1.8363 -1.8522 0
M  V30 10 C -0.3657 -0.2869 0.8188 0
M  V30 11 C 1.9475 0.0296 -0.0778 0
M  V30 12 C -0.7197 0.6399 1.8194 0
M  V30 13 C -0.7123 -1.6353 1.035 0
M  V30 14 C 2.9104 0.4191 -1.1983 0
M  V30 15 C -1.4312 0.2444 2.956 0
M  V30 16 C -1.4238 -2.0282 2.1725 0
M  V30 17 C -1.7894 -1.0877 3.1291 0
M  V30 18 H -1.2592 2.7399 -1.8099 0
M  V30 19 H -1.2468 -1.0564 -3.1185 0
M  V30 20 H 2.1749 0.6573 0.7945 0
M  V30 21 H 2.1803 -1.0007 0.2229 0
M  V30 22 H -0.4372 1.6891 1.7484 0
M  V30 23 H -0.424 -2.4162 0.3332 0
M  V30 24 H 2.7854 -0.2144 -2.0807 0
M  V30 25 H 2.78 1.4612 -1.5031 0
M  V30 26 H 3.9435 0.3036 -0.8536 0
M  V30 27 H -1.6958 0.9799 3.7121 0
M  V30 28 H -1.6827 -3.0748 2.3143 0
M  V30 29 H -2.3383 -1.3949 4.0154 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 6 8
M  V30 18 1 16 17
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 11 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01174

>  <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

$$$$
DB01322
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3813 0.8726 4.0508 0
M  V30 2 C -1.3351 0.524 3.5183 0
M  V30 3 O -0.5199 1.3997 2.8827 0
M  V30 4 C -0.9141 -0.8831 3.5659 0
M  V30 5 C 0.579 0.9459 2.0651 0 CFG=2
M  V30 6 C 0.3096 -1.2545 3.1776 0
M  V30 7 C 0.0693 0.6753 0.6701 0
M  V30 8 C 1.3028 -0.2488 2.6895 0
M  V30 9 O 0.7414 -2.5575 3.3123 0
M  V30 10 C 0.5583 1.2663 -0.4332 0
M  V30 11 C 0.6369 -3.267 2.0778 0
M  V30 12 C 0.0801 1.0209 -1.7903 0
M  V30 13 C -0.4391 -0.2641 -2.2474 0
M  V30 14 C 0.2397 2.0006 -2.7034 0
M  V30 15 C -0.9707 -0.4401 -3.4658 0
M  V30 16 C -0.1543 1.87 -4.1493 0
M  V30 17 C -1.0588 0.6707 -4.468 0
M  V30 18 H -1.6249 -1.5851 3.9829 0
M  V30 19 H 1.2896 1.7811 2.0316 0
M  V30 20 H -0.7539 -0.0291 0.5827 0
M  V30 21 H 1.8897 0.0865 3.554 0
M  V30 22 H 2.0054 -0.6874 1.9724 0
M  V30 23 H 1.359 1.9982 -0.3336 0
M  V30 24 H -0.3985 -3.2802 1.7204 0
M  V30 25 H 0.9509 -4.2997 2.2552 0
M  V30 26 H 1.2949 -2.8358 1.3166 0
M  V30 27 H -0.3944 -1.103 -1.5595 0
M  V30 28 H 0.6738 2.9565 -2.4204 0
M  V30 29 H -1.3667 -1.4106 -3.7494 0
M  V30 30 H -0.6597 2.7888 -4.4703 0
M  V30 31 H 0.7654 1.7991 -4.7434 0
M  V30 32 H -0.8021 0.2865 -5.4622 0
M  V30 33 H -2.1035 1.0016 -4.5214 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 6 8
M  V30 18 1 16 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 11 25
M  V30 27 1 11 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01322

>  <SMILES>
COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1

$$$$
DB01065
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.7912 -0.2352 0.7842 0
M  V30 2 C -3.8871 -0.9863 1.1332 0
M  V30 3 N -2.6784 -1.0814 0.4875 0
M  V30 4 C -3.9952 -1.8674 2.3475 0
M  V30 5 C -2.3604 -0.2756 -0.6774 0
M  V30 6 C -1.8244 1.1116 -0.3094 0
M  V30 7 C -0.5188 1.0599 0.4283 0
M  V30 8 C 0.774 0.7916 -0.1264 0
M  V30 9 C -0.3362 1.2681 1.7821 0
M  V30 10 C 1.6962 0.8409 0.9177 0
M  V30 11 C 1.2482 0.509 -1.424 0
M  V30 12 N 0.9963 1.1386 2.0631 0
M  V30 13 C 3.0642 0.619 0.7276 0
M  V30 14 C 2.6142 0.282 -1.6416 0
M  V30 15 C 3.5066 0.3371 -0.5718 0
M  V30 16 O 2.9395 0.0159 -2.9453 0
M  V30 17 C 4.3152 -0.1939 -3.2362 0
M  V30 18 H -1.9414 -1.6537 0.879 0
M  V30 19 H -3.437 -2.7973 2.2066 0
M  V30 20 H -5.0452 -2.1169 2.524 0
M  V30 21 H -3.5961 -1.3342 3.2146 0
M  V30 22 H -3.2653 -0.1666 -1.2859 0
M  V30 23 H -1.6274 -0.8391 -1.2642 0
M  V30 24 H -1.6889 1.6971 -1.2271 0
M  V30 25 H -2.5651 1.6482 0.2969 0
M  V30 26 H -1.0455 1.5037 2.5651 0
M  V30 27 H 0.5584 0.4688 -2.2619 0
M  V30 28 H 1.4125 1.2496 2.9773 0
M  V30 29 H 3.7662 0.664 1.554 0
M  V30 30 H 4.5692 0.1657 -0.7112 0
M  V30 31 H 4.9094 0.6951 -3.0004 0
M  V30 32 H 4.405 -0.3783 -4.3111 0
M  V30 33 H 4.6984 -1.0769 -2.7142 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 10 12
M  V30 18 1 14 15
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 15 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01065

>  <SMILES>
COC1=CC=C2NC=C(CCNC(C)=O)C2=C1

$$$$
DB01706
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -3.3588 -1.8076 0.172 0
M  V30 2 C -1.6873 -0.9039 0.0677 0
M  V30 3 N -1.2624 -0.2956 1.1316 0
M  V30 4 N -1.0303 -0.9505 -1.1309 0
M  V30 5 C -0.0584 0.3333 0.9933 0
M  V30 6 C 0.1755 -0.3219 -1.2735 0
M  V30 7 N 0.5825 1.0072 1.8962 0
M  V30 8 C 0.7142 0.3359 -0.2509 0
M  V30 9 Cl 0.8675 -0.4707 -2.8234 0
M  V30 10 C 1.7262 1.4152 1.2188 0
M  V30 11 N 1.8531 1.0528 -0.0304 0
M  V30 12 H -1.4118 -1.4414 -1.9273 0
M  V30 13 H 2.4876 2.0224 1.7345 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 6 8
M  V30 12 2 10 11
M  V30 13 1 4 12
M  V30 14 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01706

>  <SMILES>
[H]N1C=NC2=C1C(Cl)=NC(Br)=N2

$$$$
DB01206
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.5566 -3.676 1.3573 0
M  V30 2 C 3.2391 -2.7541 0.5937 0
M  V30 3 C 3.455 -1.2578 0.7753 0
M  V30 4 N 2.393 -0.4836 0.1387 0
M  V30 5 N 2.5136 -0.1029 -1.3027 0
M  V30 6 C 1.2378 -0.1853 0.855 0
M  V30 7 O 3.552 -0.5082 -1.8331 0
M  V30 8 O 1.0645 -0.5706 2.0115 0
M  V30 9 N 0.289 0.5603 0.1933 0
M  V30 10 C -0.988 0.9201 0.7992 0
M  V30 11 C -1.5221 2.2323 0.2101 0
M  V30 12 C -2.0092 -0.215 0.6437 0
M  V30 13 C -2.0364 2.0786 -1.2213 0
M  V30 14 C -2.5002 -0.3664 -0.7954 0
M  V30 15 C -3.0519 0.9469 -1.3403 0
M  V30 16 H 3.2147 -3.0275 -0.4654 0
M  V30 17 H 2.2975 -3.078 1.0479 0
M  V30 18 H 3.4691 -1.0182 1.8458 0
M  V30 19 H 4.4258 -0.9415 0.3766 0
M  V30 20 H 0.4491 0.8119 -0.7709 0
M  V30 21 H -0.8065 1.0752 1.87 0
M  V30 22 H -2.3461 2.5917 0.8399 0
M  V30 23 H -0.744 3.0047 0.2356 0
M  V30 24 H -2.8718 -0.0067 1.2896 0
M  V30 25 H -1.5838 -1.1667 0.9829 0
M  V30 26 H -2.4961 3.0189 -1.5469 0
M  V30 27 H -1.1969 1.8888 -1.9004 0
M  V30 28 H -1.6781 -0.7125 -1.4334 0
M  V30 29 H -3.2792 -1.1361 -0.837 0
M  V30 30 H -3.3399 0.819 -2.3897 0
M  V30 31 H -3.9623 1.2156 -0.7903 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 15
M  V30 16 1 2 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 3 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01206

>  <SMILES>
ClCCN(N=O)C(=O)NC1CCCCC1

$$$$
DB01035
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3167 -0.542 -1.4717 0
M  V30 2 C -1.3302 0.4642 -0.7715 0
M  V30 3 N -0.1875 1.0578 -0.2793 0
M  V30 4 C -2.6245 1.0842 -0.3749 0
M  V30 5 C 1.1334 0.5542 -0.6162 0
M  V30 6 C -2.7448 2.45 -0.0977 0
M  V30 7 C -3.7573 0.2674 -0.3005 0
M  V30 8 C 1.4999 -0.7113 0.1855 0
M  V30 9 C -3.9861 2.9822 0.2709 0
M  V30 10 C -4.9926 0.8084 0.0702 0
M  V30 11 N 2.913 -1.1235 0.004 0
M  V30 12 C -5.1203 2.1704 0.3499 0
M  V30 13 C 3.0815 -1.7844 -1.3074 0
M  V30 14 C 3.3287 -2.0278 1.0955 0
M  V30 15 N -6.3353 2.6963 0.7453 0
M  V30 16 C 4.5397 -1.8065 -1.7579 0
M  V30 17 C 3.6274 -1.2711 2.3871 0
M  V30 18 H -0.2496 1.8191 0.3814 0
M  V30 19 H 1.8419 1.3603 -0.3957 0
M  V30 20 H 1.156 0.3664 -1.694 0
M  V30 21 H -1.8963 3.1211 -0.1871 0
M  V30 22 H -3.6816 -0.7944 -0.5254 0
M  V30 23 H 1.3092 -0.4724 1.2382 0
M  V30 24 H 0.819 -1.5367 -0.0604 0
M  V30 25 H -4.0617 4.0449 0.4871 0
M  V30 26 H -5.8567 0.1521 0.1333 0
M  V30 27 H 2.6728 -2.8028 -1.2936 0
M  V30 28 H 2.5343 -1.2413 -2.0851 0
M  V30 29 H 2.575 -2.8048 1.2763 0
M  V30 30 H 4.2541 -2.5504 0.8314 0
M  V30 31 H -7.1662 2.1205 0.7431 0
M  V30 32 H -6.4448 3.691 0.8858 0
M  V30 33 H 4.6067 -2.1998 -2.7778 0
M  V30 34 H 5.1636 -2.4407 -1.1223 0
M  V30 35 H 4.9644 -0.7969 -1.7613 0
M  V30 36 H 4.0375 -1.9594 3.1338 0
M  V30 37 H 2.7331 -0.8151 2.8207 0
M  V30 38 H 4.3688 -0.483 2.2175 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 10 12
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01035

>  <SMILES>
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1

$$$$
DB00883
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0299 -2.4562 0.0 0
M  V30 2 N -3.4706 -1.3297 0.2255 0 CHG=1
M  V30 3 O -2.6731 -0.2315 -0.1732 0
M  V30 4 O -4.5118 -0.984 0.7779 0 CHG=-1
M  V30 5 C -1.4842 -0.6186 -0.8664 0 CFG=2
M  V30 6 C -0.3676 -0.9501 0.1047 0 CFG=1
M  V30 7 C -0.9282 0.6277 -1.5465 0
M  V30 8 O 0.7085 -1.6416 -0.5623 0
M  V30 9 C 0.165 0.414 0.5084 0 CFG=2
M  V30 10 O -0.1063 1.3145 -0.583 0
M  V30 11 C 1.8972 -0.8414 -0.4501 0
M  V30 12 C 1.6537 0.159 0.6688 0 CFG=1
M  V30 13 O 2.4766 1.2995 0.4836 0
M  V30 14 N 2.4316 2.2014 1.5707 0 CHG=1
M  V30 15 O 1.7535 1.8739 2.5459 0
M  V30 16 O 3.1225 3.2012 1.3899 0 CHG=-1
M  V30 17 H -1.6837 -1.3812 -1.6284 0
M  V30 18 H -0.671 -1.546 0.9705 0
M  V30 19 H -0.2842 0.3649 -2.3923 0
M  V30 20 H -1.7069 1.3141 -1.8919 0
M  V30 21 H -0.3219 0.8203 1.3992 0
M  V30 22 H 2.0817 -0.351 -1.4128 0
M  V30 23 H 2.7536 -1.49 -0.2421 0
M  V30 24 H 1.8661 -0.3491 1.6199 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 9 10
M  V30 17 1 11 12
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 6 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00883

>  <SMILES>
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O

$$$$
DB00900
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.8125 0.4003 1.7625 0
M  V30 2 C -3.808 -0.0289 1.2064 0
M  V30 3 N -3.6461 -1.3852 0.8958 0
M  V30 4 C -2.6864 0.8439 0.8228 0
M  V30 5 C -2.559 -1.7784 0.3063 0
M  V30 6 N -2.5204 2.2035 0.978 0
M  V30 7 C -1.5842 0.3069 0.207 0
M  V30 8 N -1.4899 -1.0011 -0.0691 0
M  V30 9 C -1.3377 2.4615 0.4551 0
M  V30 10 N -0.7171 1.3269 -0.0221 0
M  V30 11 C 0.6105 1.3168 -0.6037 0 CFG=2
M  V30 12 O 0.8116 0.1234 -1.3855 0
M  V30 13 C 1.7289 1.366 0.4277 0
M  V30 14 C 2.0689 -0.4744 -1.0125 0 CFG=1
M  V30 15 C 2.8342 0.5946 -0.2548 0
M  V30 16 C 1.7999 -1.7291 -0.1687 0
M  V30 17 O 0.8496 -2.5728 -0.8248 0
M  V30 18 H -2.4208 -2.8432 0.0545 0
M  V30 19 H -0.695 -1.4364 -0.5457 0
M  V30 20 H -0.8814 3.442 0.4011 0
M  V30 21 H 0.6727 2.1655 -1.2951 0
M  V30 22 H 1.4377 0.8634 1.3581 0
M  V30 23 H 2.0164 2.3898 0.6854 0
M  V30 24 H 2.5823 -0.7645 -1.9352 0
M  V30 25 H 3.5818 0.1977 0.4373 0
M  V30 26 H 3.3456 1.2545 -0.9661 0
M  V30 27 H 2.7204 -2.2954 0.0032 0
M  V30 28 H 1.3697 -1.473 0.8039 0
M  V30 29 H 1.2124 -2.7904 -1.7033 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 7 8
M  V30 18 1 9 10
M  V30 19 1 14 15
M  V30 20 1 5 18
M  V30 21 1 8 19
M  V30 22 1 9 20
M  V30 23 1 11 21
M  V30 24 1 13 22
M  V30 25 1 13 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 15 26
M  V30 29 1 16 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00900

>  <SMILES>
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O

$$$$
DB01355
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8732 2.1444 3.4965 0
M  V30 2 C -0.6432 1.2389 2.6977 0
M  V30 3 N 0.6188 0.8055 2.3606 0
M  V30 4 N -1.6912 0.6038 2.1088 0
M  V30 5 C 0.8939 -0.2418 1.4916 0
M  V30 6 C 1.7592 1.4412 2.9991 0
M  V30 7 C -1.6498 -0.4005 1.1901 0
M  V30 8 O 2.0504 -0.6414 1.3171 0
M  V30 9 C -0.2787 -0.8684 0.737 0 CFG=1
M  V30 10 O -2.7062 -0.8666 0.7623 0
M  V30 11 C -0.1276 -0.5015 -0.7597 0
M  V30 12 C -0.2245 -2.3814 1.0456 0
M  V30 13 C -0.0426 -1.411 -1.7541 0
M  V30 14 C -0.0712 0.9847 -1.088 0
M  V30 15 C 0.1425 -1.0762 -3.2073 0
M  V30 16 C -0.2764 1.3102 -2.5694 0
M  V30 17 C 0.5397 0.3766 -3.4498 0
M  V30 18 H -2.6109 0.92 2.3836 0
M  V30 19 H 1.481 2.3396 3.5558 0
M  V30 20 H 2.2179 0.7228 3.6864 0
M  V30 21 H 2.4992 1.7103 2.2382 0
M  V30 22 H -1.0481 -2.9293 0.5729 0
M  V30 23 H 0.7171 -2.8347 0.7147 0
M  V30 24 H -0.3031 -2.5584 2.1259 0
M  V30 25 H -0.1035 -2.4763 -1.5469 0
M  V30 26 H 0.9049 1.3737 -0.7731 0
M  V30 27 H -0.8322 1.5319 -0.5212 0
M  V30 28 H -0.795 -1.2961 -3.7318 0
M  V30 29 H 0.9096 -1.7314 -3.6353 0
M  V30 30 H 0.0072 2.3514 -2.7599 0
M  V30 31 H -1.3402 1.218 -2.8232 0
M  V30 32 H 0.396 0.6289 -4.5063 0
M  V30 33 H 1.6072 0.5093 -3.2325 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 9
M  V30 18 1 16 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 12 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01355

>  <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1

$$$$
DB01221
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.58 -1.7732 -0.2416 0
M  V30 2 C 1.4005 -1.1418 -1.333 0
M  V30 3 C 0.1532 -0.6129 -0.9438 0
M  V30 4 C 1.7462 -1.2611 -2.6916 0
M  V30 5 C -0.7569 -0.3322 -1.9986 0
M  V30 6 C -0.3507 -0.4155 0.516 0 CFG=2
M  V30 7 C 0.8513 -0.9067 -3.6952 0
M  V30 8 C -0.4113 -0.4585 -3.3469 0
M  V30 9 N -1.0442 -1.6856 0.8704 0
M  V30 10 C -1.3606 0.8009 0.5494 0
M  V30 11 C 0.6969 -0.0219 1.5985 0
M  V30 12 C -1.5685 -1.7945 2.2231 0
M  V30 13 O -2.5843 0.6931 0.6644 0
M  V30 14 C -0.7498 2.1801 0.3305 0
M  V30 15 C 1.4029 1.3034 1.3038 0
M  V30 16 C 0.3918 2.4444 1.2966 0
M  V30 17 H 2.7182 -1.6602 -2.9753 0
M  V30 18 H -1.7806 -0.0233 -1.7813 0
M  V30 19 H 1.1277 -1.0143 -4.7404 0
M  V30 20 H -1.1404 -0.2197 -4.1178 0
M  V30 21 H -0.4051 -2.463 0.7065 0
M  V30 22 H 0.1926 0.1121 2.5667 0
M  V30 23 H 1.4271 -0.8098 1.7869 0
M  V30 24 H -2.2049 -0.9528 2.507 0
M  V30 25 H -0.7668 -1.901 2.9603 0
M  V30 26 H -2.1848 -2.697 2.2903 0
M  V30 27 H -0.406 2.2537 -0.7059 0
M  V30 28 H -1.5298 2.937 0.4694 0
M  V30 29 H 1.9348 1.2652 0.3478 0
M  V30 30 H 2.1545 1.4949 2.0783 0
M  V30 31 H -0.0127 2.5711 2.3089 0
M  V30 32 H 0.8916 3.3836 1.0347 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 7 8
M  V30 17 1 15 16
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01221

>  <SMILES>
CNC1(CCCCC1=O)C1=CC=CC=C1Cl

$$$$
DB00949
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8718 -3.2775 -1.0915 0
M  V30 2 C 2.1189 -2.1913 -1.5881 0
M  V30 3 O 1.4375 -1.042 -1.3902 0
M  V30 4 N 3.1447 -1.9758 -2.4398 0
M  V30 5 C 0.3167 -1.1708 -0.502 0
M  V30 6 C -0.3157 0.2108 -0.2489 0
M  V30 7 C -1.7029 0.0695 0.3572 0
M  V30 8 C 0.5801 1.1028 0.6312 0
M  V30 9 C -2.8205 0.5482 -0.343 0
M  V30 10 C -1.9006 -0.532 1.6101 0
M  V30 11 O 1.7347 1.5232 -0.1114 0
M  V30 12 C -4.1027 0.4283 0.1959 0
M  V30 13 C -3.184 -0.6506 2.1466 0
M  V30 14 C 2.6308 2.2266 0.6141 0
M  V30 15 C -4.2842 -0.1707 1.4401 0
M  V30 16 O 2.5429 2.515 1.7959 0
M  V30 17 N 3.6731 2.5851 -0.1662 0
M  V30 18 H 3.7456 -2.7472 -2.686 0
M  V30 19 H 3.2938 -1.0569 -2.8238 0
M  V30 20 H -0.4168 -1.8352 -0.9767 0
M  V30 21 H 0.6413 -1.6253 0.4425 0
M  V30 22 H -0.3996 0.7076 -1.2258 0
M  V30 23 H 0.8949 0.5628 1.5333 0
M  V30 24 H 0.0277 2.0013 0.9356 0
M  V30 25 H -2.703 1.0199 -1.3164 0
M  V30 26 H -1.0596 -0.9155 2.1839 0
M  V30 27 H -4.9608 0.803 -0.356 0
M  V30 28 H -3.325 -1.1183 3.1178 0
M  V30 29 H -5.2827 -0.2638 1.8591 0
M  V30 30 H 4.4255 3.1204 0.2389 0
M  V30 31 H 3.6855 2.3236 -1.1385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 13 15
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 15 29
M  V30 30 1 17 30
M  V30 31 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00949

>  <SMILES>
NC(=O)OCC(COC(N)=O)C1=CC=CC=C1

$$$$
DB01001
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2892 3.2741 -0.8566 0
M  V30 2 C 3.4136 2.2304 -0.7444 0
M  V30 3 C 2.6069 1.8139 -1.8086 0
M  V30 4 C 3.3618 1.5973 0.4943 0
M  V30 5 C 1.735 0.7305 -1.5872 0
M  V30 6 C 2.6245 2.4311 -3.1835 0
M  V30 7 C 2.4933 0.5252 0.6945 0
M  V30 8 C 1.6683 0.0752 -0.3454 0
M  V30 9 O 3.4712 3.579 -3.2514 0
M  V30 10 C 0.7101 -1.0717 -0.101 0 CFG=2
M  V30 11 O 0.4014 -1.7426 -1.3294 0
M  V30 12 C -0.601 -0.5846 0.565 0
M  V30 13 N -1.6039 -1.6699 0.6042 0
M  V30 14 C -2.7506 -1.4366 1.5073 0
M  V30 15 C -2.3129 -1.4871 2.9806 0
M  V30 16 C -3.7374 -2.5948 1.2597 0
M  V30 17 C -3.4715 -0.1106 1.2145 0
M  V30 18 H 4.1797 3.6265 -1.7674 0
M  V30 19 H 4.0012 1.9421 1.3022 0
M  V30 20 H 1.0983 0.3827 -2.4004 0
M  V30 21 H 2.9916 1.6981 -3.9094 0
M  V30 22 H 1.6128 2.7462 -3.4601 0
M  V30 23 H 2.4676 0.0433 1.6692 0
M  V30 24 H 3.4078 3.9019 -4.1686 0
M  V30 25 H 1.2025 -1.8138 0.5404 0
M  V30 26 H -0.119 -2.5176 -1.0492 0
M  V30 27 H -1.0143 0.2509 -0.0133 0
M  V30 28 H -0.3626 -0.2112 1.5659 0
M  V30 29 H -1.9659 -1.7708 -0.3472 0
M  V30 30 H -1.6788 -0.638 3.2546 0
M  V30 31 H -3.1831 -1.4639 3.6473 0
M  V30 32 H -1.7575 -2.4065 3.1994 0
M  V30 33 H -3.2717 -3.5673 1.4592 0
M  V30 34 H -4.6159 -2.5116 1.9104 0
M  V30 35 H -4.0967 -2.6023 0.2237 0
M  V30 36 H -2.8442 0.7562 1.4488 0
M  V30 37 H -3.7645 -0.0409 0.1606 0
M  V30 38 H -4.3837 -0.02 1.8159 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 7 8
M  V30 18 1 1 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01001

>  <SMILES>
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1

$$$$
DB01156
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.5853 -4.8415 -0.7131 0
M  V30 2 C -1.5561 -3.5904 0.4693 0
M  V30 3 C -0.7033 -2.4979 0.294 0
M  V30 4 C -2.382 -3.6819 1.5876 0
M  V30 5 C -0.6745 -1.478 1.2516 0
M  V30 6 C -2.3574 -2.6716 2.5458 0
M  V30 7 C 0.2071 -0.2731 1.1358 0
M  V30 8 C -1.5078 -1.5759 2.3784 0
M  V30 9 O 0.229 0.5389 2.065 0
M  V30 10 C 1.0717 -0.0696 -0.1223 0 CFG=1
M  V30 11 N 1.3846 1.3675 -0.2817 0
M  V30 12 C 2.3972 -0.8045 0.0675 0
M  V30 13 C 0.469 2.1639 -1.1193 0
M  V30 14 C 0.6239 1.7756 -2.6001 0
M  V30 15 C 0.9075 3.6337 -0.9619 0
M  V30 16 C -1.0053 2.0517 -0.7 0
M  V30 17 H -0.0742 -2.4742 -0.5891 0
M  V30 18 H -3.0433 -4.5349 1.7183 0
M  V30 19 H -2.9972 -2.734 3.4232 0
M  V30 20 H -1.5 -0.7934 3.137 0
M  V30 21 H 0.5639 -0.452 -1.0092 0
M  V30 22 H 1.4088 1.7688 0.6643 0
M  V30 23 H 3.0525 -0.662 -0.7988 0
M  V30 24 H 2.2398 -1.8809 0.1913 0
M  V30 25 H 2.9294 -0.4529 0.9595 0
M  V30 26 H 0.2619 0.7627 -2.8036 0
M  V30 27 H 0.0535 2.4555 -3.244 0
M  V30 28 H 1.672 1.8271 -2.9177 0
M  V30 29 H 1.9528 3.7748 -1.262 0
M  V30 30 H 0.2954 4.2979 -1.5834 0
M  V30 31 H 0.8092 3.973 0.0762 0
M  V30 32 H -1.3995 1.0413 -0.8513 0
M  V30 33 H -1.1434 2.3192 0.3535 0
M  V30 34 H -1.6313 2.7303 -1.2916 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01156

>  <SMILES>
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1

$$$$
DB01291
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2164 1.8722 2.9657 0
M  V30 2 C 3.1386 1.1895 2.4789 0
M  V30 3 C 1.8156 1.5871 2.6806 0
M  V30 4 C 3.4026 0.0416 1.7438 0
M  V30 5 N 0.7694 0.8759 2.1728 0
M  V30 6 C 1.4351 2.8043 3.4916 0
M  V30 7 C 2.3449 -0.6912 1.2185 0
M  V30 8 C 1.0468 -0.2468 1.4488 0
M  V30 9 O 2.5587 3.6088 3.8667 0
M  V30 10 C -0.1419 -1.0094 0.8884 0 CFG=1
M  V30 11 O -1.3419 -0.6239 1.5902 0
M  V30 12 C -0.3383 -0.7087 -0.6155 0
M  V30 13 N -1.4552 -1.5012 -1.1573 0
M  V30 14 C -1.9233 -1.1313 -2.5032 0
M  V30 15 C -2.6384 0.2305 -2.4995 0
M  V30 16 C -2.941 -2.2135 -2.9109 0
M  V30 17 C -0.7827 -1.1229 -3.5336 0
M  V30 18 H 3.8682 2.6812 3.4036 0
M  V30 19 H 4.4285 -0.2767 1.583 0
M  V30 20 H 0.9303 2.4803 4.4074 0
M  V30 21 H 0.7535 3.4291 2.9052 0
M  V30 22 H 2.5371 -1.5915 0.6434 0
M  V30 23 H 2.1858 4.3765 4.3388 0
M  V30 24 H -8.0E-4 -2.0828 1.0599 0
M  V30 25 H -1.0674 0.1365 2.1432 0
M  V30 26 H -0.5413 0.3618 -0.7291 0
M  V30 27 H 0.5814 -0.9456 -1.161 0
M  V30 28 H -2.2298 -1.43 -0.4884 0
M  V30 29 H -1.951 1.0562 -2.2886 0
M  V30 30 H -3.0955 0.434 -3.475 0
M  V30 31 H -3.4386 0.2596 -1.7507 0
M  V30 32 H -3.7884 -2.2514 -2.2157 0
M  V30 33 H -3.346 -2.0187 -3.9108 0
M  V30 34 H -2.4804 -3.2085 -2.9307 0
M  V30 35 H -0.0655 -0.317 -3.3431 0
M  V30 36 H -0.2347 -2.0722 -3.5287 0
M  V30 37 H -1.1723 -0.9738 -4.5474 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 7 8
M  V30 18 1 1 18
M  V30 19 1 4 19
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01291

>  <SMILES>
CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1

$$$$
DB01620
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.3368 1.5729 0.7075 0
M  V30 2 C -0.0592 1.5782 0.2497 0
M  V30 3 C -1.8307 2.7272 1.2061 0
M  V30 4 C 0.7253 2.7329 0.2692 0
M  V30 5 C 0.5081 0.29 -0.3422 0 CFG=2
M  V30 6 C -1.1131 3.9082 1.2694 0
M  V30 7 C 0.1895 3.9084 0.7889 0
M  V30 8 C 0.4419 0.2912 -1.8683 0
M  V30 9 C -0.1231 -1.0081 0.2212 0
M  V30 10 C 1.6181 0.1841 -2.6272 0
M  V30 11 C -0.7869 0.3897 -2.5407 0
M  V30 12 C 0.1851 -1.2064 1.715 0
M  V30 13 C 1.5648 0.1796 -4.0226 0
M  V30 14 C -0.8373 0.3854 -3.9354 0
M  V30 15 N -0.3824 -2.4537 2.2643 0
M  V30 16 C 0.338 0.2805 -4.6757 0
M  V30 17 C -0.3148 -2.4304 3.728 0
M  V30 18 C 0.3013 -3.6449 1.7584 0
M  V30 19 H -2.8549 2.6741 1.5641 0
M  V30 20 H 1.7371 2.7236 -0.1234 0
M  V30 21 H 1.5694 0.2613 -0.0542 0
M  V30 22 H -1.5609 4.807 1.6776 0
M  V30 23 H 0.783 4.8178 0.8114 0
M  V30 24 H 0.2779 -1.8543 -0.3499 0
M  V30 25 H -1.21 -1.0168 0.0661 0
M  V30 26 H 2.5858 0.1002 -2.1385 0
M  V30 27 H -1.7144 0.4753 -1.9758 0
M  V30 28 H 1.2699 -1.1752 1.882 0
M  V30 29 H -0.2417 -0.3595 2.2653 0
M  V30 30 H 2.4812 0.0955 -4.6008 0
M  V30 31 H -1.7957 0.4644 -4.4417 0
M  V30 32 H 0.2971 0.2766 -5.7615 0
M  V30 33 H -0.8796 -1.5805 4.1279 0
M  V30 34 H 0.7166 -2.3631 4.0926 0
M  V30 35 H -0.7728 -3.3321 4.1503 0
M  V30 36 H 1.3767 -3.6248 1.969 0
M  V30 37 H 0.1594 -3.7599 0.6797 0
M  V30 38 H -0.1179 -4.5503 2.2126 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 6 7
M  V30 19 1 14 16
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01620

>  <SMILES>
CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1

$$$$
DB01090
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.115 -0.1565 -2.8208 0 CHG=1
M  V30 2 C -2.833 0.5509 -4.0129 0
M  V30 3 C -1.5588 -1.4705 -3.4285 0
M  V30 4 C -1.0058 0.7647 -2.3001 0
M  V30 5 C -3.1568 -0.4657 -1.7508 0
M  V30 6 C -3.0776 -0.5532 -5.0186 0
M  V30 7 C -1.8109 -1.3698 -4.9214 0
M  V30 8 C -0.3097 0.2446 -1.0289 0
M  V30 9 C 0.9135 1.1132 -0.6966 0
M  V30 10 C 1.7605 0.6062 0.4836 0
M  V30 11 C 1.1273 0.885 1.8527 0
M  V30 12 N 1.9883 0.4157 3.0354 0 CHG=1
M  V30 13 C 1.3108 0.8656 4.3646 0
M  V30 14 C 2.0781 -1.1264 3.1421 0
M  V30 15 C 3.3955 1.0193 2.993 0
M  V30 16 C 1.5029 -0.3055 5.3041 0
M  V30 17 C 1.3001 -1.493 4.3926 0
M  V30 18 H -2.1465 1.3024 -4.4194 0
M  V30 19 H -3.7445 1.0383 -3.6538 0
M  V30 20 H -2.1109 -2.3074 -2.9875 0
M  V30 21 H -0.4955 -1.5664 -3.1941 0
M  V30 22 H -0.285 0.8807 -3.1182 0
M  V30 23 H -1.4692 1.7387 -2.1007 0
M  V30 24 H -2.6955 -1.0972 -0.987 0
M  V30 25 H -3.9916 -0.9971 -2.2176 0
M  V30 26 H -3.4973 0.48 -1.3196 0
M  V30 27 H -3.9492 -1.1535 -4.7334 0
M  V30 28 H -3.2467 -0.1627 -6.026 0
M  V30 29 H -1.9096 -2.3538 -5.3884 0
M  V30 30 H -0.9802 -0.8465 -5.4101 0
M  V30 31 H -1.0056 0.2675 -0.1835 0
M  V30 32 H 0.0119 -0.7936 -1.1593 0
M  V30 33 H 0.5966 2.1463 -0.5084 0
M  V30 34 H 1.5639 1.1419 -1.5804 0
M  V30 35 H 2.7235 1.1248 0.4199 0
M  V30 36 H 1.9671 -0.4607 0.3513 0
M  V30 37 H 0.1604 0.3777 1.9454 0
M  V30 38 H 0.9733 1.9625 1.9866 0
M  V30 39 H 0.2465 1.0283 4.1591 0
M  V30 40 H 1.7664 1.7977 4.7124 0
M  V30 41 H 3.1342 -1.401 3.2366 0
M  V30 42 H 1.6562 -1.5857 2.2447 0
M  V30 43 H 3.9465 0.565 2.1657 0
M  V30 44 H 3.8991 0.7951 3.9382 0
M  V30 45 H 3.3003 2.1001 2.8559 0
M  V30 46 H 2.5157 -0.3066 5.7228 0
M  V30 47 H 0.7904 -0.2893 6.1338 0
M  V30 48 H 1.6536 -2.4278 4.837 0
M  V30 49 H 0.2366 -1.6142 4.1537 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 6 7
M  V30 18 1 16 17
M  V30 19 1 2 18
M  V30 20 1 2 19
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 5 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 8 32
M  V30 34 1 9 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 10 36
M  V30 38 1 11 37
M  V30 39 1 11 38
M  V30 40 1 13 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 14 42
M  V30 44 1 15 43
M  V30 45 1 15 44
M  V30 46 1 15 45
M  V30 47 1 16 46
M  V30 48 1 16 47
M  V30 49 1 17 48
M  V30 50 1 17 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01090

>  <SMILES>
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

$$$$
DB01265
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0791 -3.4892 0.0 0
M  V30 2 C 0.1535 -2.5467 -0.7538 0
M  V30 3 N 0.3545 -1.2397 -0.324 0
M  V30 4 N 0.215 -2.7447 -2.1061 0
M  V30 5 C 0.5882 -0.2152 -1.2216 0
M  V30 6 C 0.2832 -1.011 1.1194 0 CFG=1
M  V30 7 C 0.4378 -1.7884 -3.0529 0
M  V30 8 C 0.6417 -0.4124 -2.5447 0
M  V30 9 O 0.9343 0.2287 1.4729 0
M  V30 10 C -1.1505 -0.9356 1.6378 0
M  V30 11 O 0.4633 -2.0489 -4.2504 0
M  V30 12 C 0.8993 0.6622 -3.549 0
M  V30 13 C -0.02 1.0323 2.1991 0 CFG=2
M  V30 14 C -1.3912 0.5507 1.7521 0 CFG=2
M  V30 15 C 0.2333 2.5049 1.8943 0
M  V30 16 O -2.4203 0.8254 2.6842 0
M  V30 17 O 1.5426 2.8716 2.3241 0
M  V30 18 H 0.0726 -3.6875 -2.4326 0
M  V30 19 H 0.7412 0.7778 -0.8114 0
M  V30 20 H 0.8216 -1.8231 1.6225 0
M  V30 21 H -1.2161 -1.4005 2.6302 0
M  V30 22 H -1.8901 -1.4374 1.0058 0
M  V30 23 H 1.8033 0.4407 -4.1254 0
M  V30 24 H 0.0563 0.7501 -4.2421 0
M  V30 25 H 1.0402 1.6381 -3.0722 0
M  V30 26 H 0.1433 0.8485 3.2688 0
M  V30 27 H -1.6697 0.9598 0.7737 0
M  V30 28 H -0.4877 3.1476 2.4075 0
M  V30 29 H 0.1785 2.7019 0.8188 0
M  V30 30 H -2.5921 1.7832 2.6868 0
M  V30 31 H 2.1375 2.1552 2.0281 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 13 14
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01265

>  <SMILES>
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O

$$$$
DB01158
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.9519 3.176 -0.8726 0
M  V30 2 C -0.2167 2.4293 0.7132 0
M  V30 3 C -0.3296 1.0645 1.0389 0
M  V30 4 C 0.4336 3.3198 1.5758 0
M  V30 5 C 0.1927 0.6409 2.2787 0
M  V30 6 C -1.0142 0.0477 0.1546 0
M  V30 7 C 0.9658 2.8703 2.7817 0
M  V30 8 C 0.8392 1.5327 3.1367 0
M  V30 9 N -0.1283 -0.8232 -0.7962 0 CHG=1
M  V30 10 C -1.1032 -1.7647 -1.5398 0
M  V30 11 C 0.6127 0.0692 -1.7835 0
M  V30 12 C 0.8859 -1.6235 0.0081 0
M  V30 13 C -0.4406 -2.687 -2.5511 0
M  V30 14 H 0.5218 4.376 1.3253 0
M  V30 15 H 0.0915 -0.393 2.6055 0
M  V30 16 H -1.7795 0.5158 -0.4736 0
M  V30 17 H -1.5543 -0.6639 0.7943 0
M  V30 18 H 1.4633 3.569 3.4518 0
M  V30 19 H 1.2357 1.188 4.0903 0
M  V30 20 H -1.839 -1.129 -2.046 0
M  V30 21 H -1.62 -2.3573 -0.7759 0
M  V30 22 H -0.1223 0.5819 -2.4087 0
M  V30 23 H 1.267 -0.5531 -2.3995 0
M  V30 24 H 1.2301 0.7792 -1.2279 0
M  V30 25 H 1.4715 -2.2456 -0.6727 0
M  V30 26 H 1.5655 -0.9326 0.5128 0
M  V30 27 H 0.3468 -2.2444 0.7289 0
M  V30 28 H -1.2067 -3.3078 -3.0286 0
M  V30 29 H 0.2755 -3.3684 -2.0853 0
M  V30 30 H 0.0633 -2.1342 -3.348 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 7 8
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01158

>  <SMILES>
CC[N+](C)(C)CC1=CC=CC=C1Br

$$$$
DB00987
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9022 0.2376 -2.3782 0
M  V30 2 C 0.8612 0.8505 -2.1518 0
M  V30 3 N 0.5704 2.0133 -2.8223 0
M  V30 4 N -0.0376 0.3968 -1.1832 0
M  V30 5 C -0.5163 2.6644 -2.5496 0
M  V30 6 C -1.185 1.0977 -0.8876 0
M  V30 7 C 0.3121 -0.842 -0.4935 0 CFG=2
M  V30 8 N -0.7481 3.8051 -3.2527 0
M  V30 9 C -1.4847 2.2268 -1.5265 0
M  V30 10 O -0.8265 -1.3883 0.2068 0
M  V30 11 C 1.4284 -0.6707 0.5532 0 CFG=1
M  V30 12 C -0.3413 -2.018 1.413 0 CFG=1
M  V30 13 O 1.266 0.5241 1.3346 0
M  V30 14 C 1.1872 -1.8822 1.434 0 CFG=1
M  V30 15 C -1.017 -1.3614 2.6177 0
M  V30 16 O 1.7925 -3.0285 0.8221 0
M  V30 17 O -0.6533 -2.0355 3.817 0
M  V30 18 H -1.8408 0.7001 -0.12 0
M  V30 19 H 0.6092 -1.5905 -1.2397 0
M  V30 20 H -0.0656 4.0699 -3.9526 0
M  V30 21 H -1.5678 4.3811 -3.1335 0
M  V30 22 H -2.3749 2.8051 -1.33 0
M  V30 23 H 2.4241 -0.653 0.1 0
M  V30 24 H -0.6279 -3.0755 1.3735 0
M  V30 25 H 1.3443 1.2661 0.7066 0
M  V30 26 H 1.602 -1.7748 2.4409 0
M  V30 27 H -0.7509 -0.3037 2.706 0
M  V30 28 H -2.1059 -1.41 2.5071 0
M  V30 29 H 1.6768 -3.7721 1.4412 0
M  V30 30 H -1.0807 -1.5566 4.5491 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 6 9
M  V30 18 1 12 14
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00987

>  <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
DB00998
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3959 4.203 2.7741 0
M  V30 2 C -0.6048 4.4864 1.6011 0
M  V30 3 N -0.6539 5.7918 1.1988 0
M  V30 4 C -0.7782 3.4375 0.5609 0
M  V30 5 C -0.2181 2.174 0.8093 0
M  V30 6 C -1.4907 3.6748 -0.6199 0
M  V30 7 C -0.3578 1.1523 -0.1494 0
M  V30 8 C -1.6414 2.6726 -1.5861 0
M  V30 9 C -1.0618 1.4257 -1.3253 0
M  V30 10 C 0.0737 -0.1999 -0.2277 0
M  V30 11 N -1.0525 0.2758 -2.0873 0
M  V30 12 C -0.3675 -0.7064 -1.4308 0
M  V30 13 C 0.8758 -1.0128 0.7335 0
M  V30 14 C -0.1684 -2.0927 -1.9267 0
M  V30 15 C 0.7357 -2.5373 0.4359 0 CFG=1
M  V30 16 C 0.9051 -2.8088 -1.0831 0
M  V30 17 N 1.7229 -3.2803 1.245 0
M  V30 18 C 1.4362 -4.7078 1.3137 0
M  V30 19 H -0.723 6.0866 0.2372 0
M  V30 20 H -0.523 6.4972 1.912 0
M  V30 21 H 0.3232 1.9857 1.7328 0
M  V30 22 H -1.9655 4.6348 -0.8004 0
M  V30 23 H -2.1971 2.859 -2.4995 0
M  V30 24 H -1.4927 0.1824 -2.9922 0
M  V30 25 H 0.5551 -0.8066 1.7619 0
M  V30 26 H 1.9272 -0.7079 0.6495 0
M  V30 27 H -1.1161 -2.6388 -1.848 0
M  V30 28 H 0.1286 -2.0925 -2.9811 0
M  V30 29 H -0.2774 -2.8398 0.7368 0
M  V30 30 H 1.9002 -2.4684 -1.4007 0
M  V30 31 H 0.8516 -3.8796 -1.3067 0
M  V30 32 H 1.7184 -2.908 2.1956 0
M  V30 33 H 2.1567 -5.1864 1.9847 0
M  V30 34 H 1.5374 -5.1935 0.3396 0
M  V30 35 H 0.4343 -4.8993 1.7112 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 8 9
M  V30 19 1 11 12
M  V30 20 1 15 16
M  V30 21 1 3 19
M  V30 22 1 3 20
M  V30 23 1 5 21
M  V30 24 1 6 22
M  V30 25 1 8 23
M  V30 26 1 11 24
M  V30 27 1 13 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00998

>  <SMILES>
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O

$$$$
DB00928
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1581 -1.8987 -0.6326 0
M  V30 2 C 0.9928 -1.4754 -0.5597 0
M  V30 3 N 2.0424 -2.2787 -0.8934 0
M  V30 4 N 1.2619 -0.19 -0.1669 0
M  V30 5 C 3.2458 -1.8443 -0.7582 0
M  V30 6 C 2.5609 0.1655 -0.0257 0
M  V30 7 C 0.2085 0.7378 0.1916 0 CFG=2
M  V30 8 N 3.5478 -0.6046 -0.3052 0
M  V30 9 N 4.2819 -2.6419 -1.0792 0
M  V30 10 O -0.4117 0.3173 1.4173 0
M  V30 11 C -0.9094 0.9413 -0.8429 0 CFG=2
M  V30 12 C -1.8141 0.6743 1.3414 0 CFG=1
M  V30 13 O -0.5708 1.8802 -1.8665 0
M  V30 14 C -2.0064 1.4871 0.0568 0 CFG=1
M  V30 15 C -2.6546 -0.6054 1.3627 0
M  V30 16 O -1.7451 2.8781 0.3121 0
M  V30 17 O -4.0443 -0.3031 1.4077 0
M  V30 18 H 2.7441 1.1849 0.3479 0
M  V30 19 H 0.6748 1.7105 0.398 0
M  V30 20 H 4.1034 -3.5803 -1.4018 0
M  V30 21 H 5.2253 -2.311 -0.9531 0
M  V30 22 H -1.2563 0.02 -1.3158 0
M  V30 23 H -2.0514 1.2844 2.2205 0
M  V30 24 H -0.056 1.3948 -2.5378 0
M  V30 25 H -3.0062 1.4203 -0.3805 0
M  V30 26 H -2.4694 -1.2177 0.4755 0
M  V30 27 H -2.3975 -1.2242 2.2295 0
M  V30 28 H -1.5572 3.2668 -0.5672 0
M  V30 29 H -4.2392 0.0388 2.2983 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 6 8
M  V30 18 1 12 14
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00928

>  <SMILES>
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

$$$$
DB00964
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.0547 1.7041 2.6789 0
M  V30 2 C 1.5415 0.9048 1.2185 0
M  V30 3 C 0.6272 0.7239 0.1627 0
M  V30 4 C 2.8655 0.459 1.1314 0
M  V30 5 N -0.7188 1.1126 0.338 0
M  V30 6 C 1.1103 0.096 -0.9993 0
M  V30 7 C 3.3164 -0.1996 -0.0092 0
M  V30 8 C -1.7918 0.3044 0.1514 0
M  V30 9 Cl 0.1585 -0.0361 -2.4437 0
M  V30 10 C 2.4381 -0.3506 -1.0812 0
M  V30 11 N 4.6371 -0.5976 -0.1181 0
M  V30 12 N -1.818 -0.9832 -0.0395 0
M  V30 13 N -2.9912 0.934 0.1981 0
M  V30 14 C -3.2648 -1.3212 -0.1474 0
M  V30 15 C -4.0372 0.0027 -0.1229 0
M  V30 16 H 3.5428 0.6235 1.9652 0
M  V30 17 H -0.8533 1.875 0.9881 0
M  V30 18 H 2.7866 -0.8132 -2.0013 0
M  V30 19 H 4.931 -1.163 -0.9044 0
M  V30 20 H 5.2422 -0.5816 0.6925 0
M  V30 21 H -3.0866 1.9167 -0.0069 0
M  V30 22 H -3.5496 -1.9572 0.6975 0
M  V30 23 H -3.4544 -1.8726 -1.0738 0
M  V30 24 H -4.4701 0.2268 -1.1027 0
M  V30 25 H -4.8288 3.0E-4 0.6314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 7 10
M  V30 16 1 14 15
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 21 1 11 20
M  V30 22 1 13 21
M  V30 23 1 14 22
M  V30 24 1 14 23
M  V30 25 1 15 24
M  V30 26 1 15 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00964

>  <SMILES>
NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

$$$$
DB01209
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.863 -3.6594 1.9875 0
M  V30 2 C 2.5538 -2.5592 1.2432 0
M  V30 3 C 1.2394 -2.2748 0.8783 0
M  V30 4 C 3.5912 -1.7262 0.8637 0
M  V30 5 C 0.9315 -1.1361 0.1024 0
M  V30 6 C 3.3106 -0.5851 0.1182 0
M  V30 7 C 1.9904 -0.2691 -0.2551 0
M  V30 8 C -0.5406 -0.809 -0.2708 0 CFG=2
M  V30 9 C 1.7883 0.9813 -1.0803 0
M  V30 10 C -0.5362 0.2097 -1.468 0 CFG=2
M  V30 11 C -1.2261 -0.3458 1.0556 0
M  V30 12 C -1.2678 -2.0925 -0.7685 0
M  V30 13 C 0.3274 1.4521 -1.1873 0 CFG=1
M  V30 14 N -1.8449 0.5841 -2.0198 0
M  V30 15 C -2.5038 0.4895 0.9739 0
M  V30 16 C -0.03 2.354 0.0139 0
M  V30 17 C -2.2945 1.9889 1.1994 0
M  V30 18 C -1.4947 2.7683 0.1542 0
M  V30 19 H 2.0426 -4.1392 2.1855 0
M  V30 20 H 0.4475 -2.9354 1.2153 0
M  V30 21 H 4.612 -1.9582 1.1514 0
M  V30 22 H 4.1321 0.0667 -0.1718 0
M  V30 23 H 2.1589 0.7621 -2.091 0
M  V30 24 H 2.4118 1.7933 -0.6849 0
M  V30 25 H -0.0477 -0.307 -2.3097 0
M  V30 26 H -0.5101 0.1652 1.7108 0
M  V30 27 H -1.4798 -1.251 1.6281 0
M  V30 28 H -0.7691 -2.5124 -1.6499 0
M  V30 29 H -2.3107 -1.8889 -1.0329 0
M  V30 30 H -1.3027 -2.8826 -0.0117 0
M  V30 31 H 0.2807 2.1047 -2.0722 0
M  V30 32 H -2.3069 -0.235 -2.4111 0
M  V30 33 H -1.718 1.2293 -2.799 0
M  V30 34 H -3.1558 0.1533 1.7928 0
M  V30 35 H -3.0831 0.2929 0.07 0
M  V30 36 H 0.3475 1.9423 0.955 0
M  V30 37 H 0.549 3.2798 -0.1203 0
M  V30 38 H -1.8294 2.1379 2.1827 0
M  V30 39 H -3.2865 2.4544 1.2702 0
M  V30 40 H -2.0115 2.7836 -0.8089 0
M  V30 41 H -1.5014 3.8152 0.4892 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 19 1 10 13
M  V30 20 1 17 18
M  V30 21 1 1 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01209

>  <SMILES>
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N

$$$$
DB01018
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.0184 -0.3227 2.4225 0
M  V30 2 C -2.2356 0.5546 0.9469 0
M  V30 3 C -1.5809 0.1875 -0.2439 0
M  V30 4 C -3.0934 1.6603 0.9898 0
M  V30 5 C -1.7909 0.9945 -1.3783 0
M  V30 6 C -0.631 -0.9918 -0.2858 0
M  V30 7 C -3.3043 2.4306 -0.1495 0
M  V30 8 Cl -1.0026 0.6813 -2.8865 0
M  V30 9 C -2.6495 2.0995 -1.3315 0
M  V30 10 C 0.808 -0.626 0.049 0
M  V30 11 O 1.1475 0.5203 0.3432 0
M  V30 12 N 1.645 -1.7188 -0.016 0
M  V30 13 C 2.9081 -1.5713 0.1915 0
M  V30 14 N 3.589 -0.4474 0.4751 0
M  V30 15 N 3.7226 -2.6399 0.1266 0
M  V30 16 H -3.595 1.9299 1.9168 0
M  V30 17 H -0.9594 -1.7767 0.4047 0
M  V30 18 H -0.6492 -1.4646 -1.2742 0
M  V30 19 H -3.9669 3.2917 -0.1133 0
M  V30 20 H -2.8042 2.7119 -2.2171 0
M  V30 21 H 3.0531 0.4154 0.5611 0
M  V30 22 H 4.5401 -0.4456 0.8017 0
M  V30 23 H 4.7252 -2.5553 0.1188 0
M  V30 24 H 3.312 -3.5363 -0.0949 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 7 9
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 9 20
M  V30 21 1 14 21
M  V30 22 1 14 22
M  V30 23 1 15 23
M  V30 24 1 15 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01018

>  <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl

$$$$
DB01008
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.1636 1.5552 -3.6043 0
M  V30 2 O 1.5615 1.6074 -3.9756 0
M  V30 3 O -0.8493 1.0291 -4.494 0
M  V30 4 O 0.038 0.7958 -2.1689 0
M  V30 5 C -0.3413 3.165 -3.0501 0
M  V30 6 C 0.3483 -0.5891 -2.1414 0
M  V30 7 C 0.2352 -1.1052 -0.7103 0
M  V30 8 C 1.2459 -0.4325 0.2266 0
M  V30 9 C 1.1858 -1.0034 1.6399 0
M  V30 10 O -0.0925 -0.7425 2.1997 0
M  V30 11 S -0.3831 -1.3309 3.6904 0
M  V30 12 O -0.4375 -2.775 3.6115 0
M  V30 13 O 0.4746 -0.6438 4.6323 0
M  V30 14 C -2.0362 -0.7045 3.8595 0
M  V30 15 H 0.3555 3.5094 -2.2837 0
M  V30 16 H -0.3188 3.8412 -3.9072 0
M  V30 17 H -1.3558 3.0995 -2.6522 0
M  V30 18 H 1.3619 -0.7525 -2.5242 0
M  V30 19 H -0.3581 -1.1297 -2.7807 0
M  V30 20 H -0.7799 -0.9159 -0.3411 0
M  V30 21 H 0.3936 -2.1897 -0.7073 0
M  V30 22 H 1.0396 0.6437 0.2667 0
M  V30 23 H 2.2597 -0.5626 -0.1692 0
M  V30 24 H 1.3718 -2.0831 1.6208 0
M  V30 25 H 1.9544 -0.5272 2.2585 0
M  V30 26 H -2.657 -1.1279 3.0676 0
M  V30 27 H -2.4164 -1.0102 4.8365 0
M  V30 28 H -2.0098 0.3847 3.7928 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 9 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01008

>  <SMILES>
CS(=O)(=O)OCCCCOS(C)(=O)=O

$$$$
DB00961
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1571 1.9657 0.4715 0
M  V30 2 C 0.3736 0.9198 0.1107 0
M  V30 3 N -0.1125 0.0658 -0.8679 0
M  V30 4 C 1.7354 0.4236 0.6686 0 CFG=2
M  V30 5 C -1.3147 0.2476 -1.5726 0
M  V30 6 N 1.7008 -1.0618 0.8233 0
M  V30 7 C 2.1577 1.1795 1.9376 0
M  V30 8 C -2.2839 -0.777 -1.5168 0
M  V30 9 C -1.5308 1.3866 -2.3742 0
M  V30 10 C 0.9489 -1.4625 2.0257 0
M  V30 11 C 3.0509 -1.6277 0.8186 0
M  V30 12 C 1.3686 0.7406 3.1673 0
M  V30 13 C -3.4864 -0.6228 -2.2232 0
M  V30 14 C -2.0842 -2.0164 -0.6877 0
M  V30 15 C -2.7527 1.5168 -3.0547 0
M  V30 16 C -0.5198 2.4899 -2.527 0
M  V30 17 C 1.3953 -0.7744 3.3157 0
M  V30 18 C -3.7222 0.5201 -2.9813 0
M  V30 19 H 0.3249 -0.8513 -0.8737 0
M  V30 20 H 2.449 0.6771 -0.1287 0
M  V30 21 H 3.2254 1.0086 2.1233 0
M  V30 22 H 2.0393 2.2609 1.8009 0
M  V30 23 H -0.1134 -1.2432 1.8628 0
M  V30 24 H 1.0 -2.551 2.1524 0
M  V30 25 H 3.6759 -1.2653 1.6407 0
M  V30 26 H 3.558 -1.392 -0.1235 0
M  V30 27 H 3.0066 -2.7208 0.8793 0
M  V30 28 H 1.7852 1.211 4.065 0
M  V30 29 H 0.3297 1.0815 3.0839 0
M  V30 30 H -4.2542 -1.3919 -2.1792 0
M  V30 31 H -2.0022 -1.7531 0.3711 0
M  V30 32 H -2.926 -2.7097 -0.7907 0
M  V30 33 H -1.1836 -2.551 -1.0055 0
M  V30 34 H -2.951 2.4015 -3.6563 0
M  V30 35 H 0.5045 2.1079 -2.4826 0
M  V30 36 H -0.6634 3.2479 -1.7516 0
M  V30 37 H -0.6231 2.977 -3.5034 0
M  V30 38 H 2.4043 -1.1021 3.5918 0
M  V30 39 H 0.7335 -1.0724 4.1372 0
M  V30 40 H -4.6608 0.6346 -3.517 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 12 17
M  V30 19 1 15 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 7 21
M  V30 23 1 7 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00961

>  <SMILES>
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

$$$$
DB00911
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4831 -1.7725 -1.1277 0
M  V30 2 O -1.8693 -2.0968 -0.8588 0
M  V30 3 O -0.0721 -1.2672 -2.4232 0
M  V30 4 C 0.0325 -0.574 0.0775 0
M  V30 5 C 0.5168 -3.1985 -0.735 0
M  V30 6 C -0.8397 0.6647 -0.0299 0
M  V30 7 C 0.2374 -4.3517 -1.677 0
M  V30 8 N -0.3051 1.7849 0.7283 0
M  V30 9 C -0.5442 2.1359 2.0328 0
M  V30 10 C 0.5311 2.7612 0.2078 0
M  V30 11 N -1.333 1.4073 2.9619 0 CHG=1
M  V30 12 C 0.1279 3.3107 2.2475 0
M  V30 13 N 0.8031 3.6795 1.1153 0
M  V30 14 C 1.0407 2.7698 -1.1902 0
M  V30 15 O -1.7425 2.0282 3.948 0
M  V30 16 O -1.523 0.2088 2.7294 0 CHG=-1
M  V30 17 H -0.0424 -1.0393 1.0635 0
M  V30 18 H 1.0853 -0.3479 -0.1195 0
M  V30 19 H 0.2913 -3.4839 0.2965 0
M  V30 20 H 1.5649 -2.8931 -0.8036 0
M  V30 21 H -0.9338 0.9922 -1.0715 0
M  V30 22 H -1.865 0.4757 0.3048 0
M  V30 23 H 0.8597 -5.2136 -1.4184 0
M  V30 24 H -0.8117 -4.659 -1.6235 0
M  V30 25 H 0.4514 -4.0743 -2.7141 0
M  V30 26 H 0.1745 3.9045 3.1524 0
M  V30 27 H 1.7825 3.5642 -1.3196 0
M  V30 28 H 0.2249 2.9524 -1.896 0
M  V30 29 H 1.5209 1.8192 -1.4394 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 13
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 7 24
M  V30 25 1 7 25
M  V30 26 1 12 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00911

>  <SMILES>
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O

$$$$
DB01478
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3427 1.4218 2.0542 0
M  V30 2 C -1.4736 0.2068 2.0832 0
M  V30 3 O -0.8617 -0.693 1.2691 0
M  V30 4 C -2.3437 -0.5141 3.0793 0
M  V30 5 C 0.0124 -0.2329 0.1901 0
M  V30 6 C -1.5113 -1.0905 4.2067 0
M  V30 7 C -0.8746 0.4581 -0.8607 0
M  V30 8 C 1.1957 0.5774 0.7767 0
M  V30 9 C 0.6261 -1.5402 -0.3786 0
M  V30 10 C -1.9077 -0.2624 -1.4951 0
M  V30 11 C -0.7447 1.8165 -1.1927 0
M  V30 12 C 2.3527 0.7586 -0.2092 0
M  V30 13 C 1.7523 -1.2731 -1.3716 0
M  V30 14 C -2.7357 0.3331 -2.4504 0
M  V30 15 C -1.5734 2.4144 -2.1483 0
M  V30 16 N 2.8332 -0.5301 -0.7166 0
M  V30 17 C -2.5632 1.6715 -2.7824 0
M  V30 18 C 3.9531 -0.3338 -1.638 0
M  V30 19 H -2.91 -1.2971 2.5633 0
M  V30 20 H -3.0776 0.198 3.4728 0
M  V30 21 H -2.1535 -1.5844 4.9422 0
M  V30 22 H -0.9448 -0.3045 4.7171 0
M  V30 23 H -0.7927 -1.8262 3.8308 0
M  V30 24 H 0.8834 1.5631 1.1367 0
M  V30 25 H 1.5703 0.0583 1.671 0
M  V30 26 H 1.0178 -2.1431 0.4545 0
M  V30 27 H -0.1284 -2.1844 -0.8433 0
M  V30 28 H -2.0932 -1.303 -1.2375 0
M  V30 29 H -0.0136 2.4515 -0.7009 0
M  V30 30 H 3.1676 1.2673 0.3208 0
M  V30 31 H 2.0572 1.4143 -1.0364 0
M  V30 32 H 2.1327 -2.2412 -1.72 0
M  V30 33 H 1.3736 -0.7392 -2.2524 0
M  V30 34 H -3.5217 -0.2479 -2.9256 0
M  V30 35 H -1.4511 3.4685 -2.3847 0
M  V30 36 H -3.2092 2.1399 -3.5198 0
M  V30 37 H 4.7789 0.1817 -1.1353 0
M  V30 38 H 3.6665 0.2506 -2.5197 0
M  V30 39 H 4.3459 -1.2989 -1.9764 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 13 16
M  V30 19 1 15 17
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01478

>  <SMILES>
CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

$$$$
DB01685
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 5.3323 -1.775 4.0376 0
M  V30 2 C 4.6535 -1.7805 3.0941 0
M  V30 3 C 3.7836 -1.7534 1.9502 0
M  V30 4 N 4.1408 -2.5515 0.9142 0
M  V30 5 C 2.6555 -0.9473 1.9419 0
M  V30 6 C 3.3384 -2.5419 -0.1702 0
M  V30 7 C 1.8405 -0.9551 0.8067 0
M  V30 8 C 2.1935 -1.7716 -0.2701 0
M  V30 9 C 0.6425 -0.1286 0.7413 0
M  V30 10 N 0.2353 0.6802 1.7291 0
M  V30 11 N -0.1814 -0.1124 -0.3603 0
M  V30 12 N -0.8817 1.2113 1.2098 0
M  V30 13 C -1.1404 0.7395 -0.0482 0
M  V30 14 C -2.2788 1.1199 -0.8852 0
M  V30 15 C -2.4081 0.5488 -2.1554 0
M  V30 16 C -3.2517 2.0347 -0.4723 0
M  V30 17 C -3.4851 0.9086 -2.9471 0
M  V30 18 C -4.2946 2.3314 -1.3378 0
M  V30 19 N -4.4315 1.7889 -2.5637 0
M  V30 20 H 2.4135 -0.3253 2.7994 0
M  V30 21 H 3.6491 -3.1908 -0.9848 0
M  V30 22 H 1.5894 -1.8088 -1.1717 0
M  V30 23 H -1.4085 1.8775 1.7604 0
M  V30 24 H -1.6807 -0.1674 -2.5259 0
M  V30 25 H -3.2274 2.5224 0.4942 0
M  V30 26 H -3.6173 0.4853 -3.9387 0
M  V30 27 H -5.0725 3.0368 -1.0575 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 7 8
M  V30 20 1 12 13
M  V30 21 1 18 19
M  V30 22 1 5 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 12 23
M  V30 26 1 15 24
M  V30 27 1 16 25
M  V30 28 1 17 26
M  V30 29 1 18 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01685

>  <SMILES>
N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1

$$$$
DB00960
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4885 -0.8615 0.3132 0
M  V30 2 C -1.5198 -1.1957 1.6491 0
M  V30 3 C -1.7605 0.5371 0.1591 0
M  V30 4 C -0.3599 -1.1293 2.4493 0
M  V30 5 C -2.7162 -1.6763 2.1903 0
M  V30 6 C -1.4702 0.9467 -1.2859 0 CFG=1
M  V30 7 C -0.4574 -1.5125 3.7884 0
M  V30 8 C 0.9912 -0.7412 2.2244 0
M  V30 9 C -2.7794 -2.051 3.5309 0
M  V30 10 O -1.8072 2.3273 -1.4748 0
M  V30 11 C 0.0153 0.7387 -1.6521 0
M  V30 12 N 0.7894 -1.3482 4.3488 0
M  V30 13 C -1.6528 -1.9708 4.3576 0
M  V30 14 C 1.6734 -0.884 3.4109 0
M  V30 15 N 0.254 1.2845 -3.0035 0
M  V30 16 C 1.655 1.2351 -3.4512 0
M  V30 17 C 2.1934 -0.1904 -3.5809 0
M  V30 18 C 2.5819 2.1 -2.5961 0
M  V30 19 H -1.1534 1.1467 0.8423 0
M  V30 20 H -2.8152 0.738 0.3882 0
M  V30 21 H -3.5989 -1.7556 1.5622 0
M  V30 22 H -2.0938 0.3549 -1.9671 0
M  V30 23 H 1.4119 -0.3949 1.2902 0
M  V30 24 H -3.7184 -2.4157 3.9412 0
M  V30 25 H -1.2501 2.6116 -2.23 0
M  V30 26 H 0.6281 1.2801 -0.9241 0
M  V30 27 H 0.2653 -0.3255 -1.6053 0
M  V30 28 H 1.0149 -1.5498 5.313 0
M  V30 29 H -1.7082 -2.266 5.4005 0
M  V30 30 H 2.7075 -0.698 3.6673 0
M  V30 31 H -0.3137 0.7531 -3.6674 0
M  V30 32 H 1.6592 1.6719 -4.4579 0
M  V30 33 H 1.5269 -0.8083 -4.1923 0
M  V30 34 H 2.3132 -0.6749 -2.6065 0
M  V30 35 H 3.1747 -0.1836 -4.0678 0
M  V30 36 H 2.7362 1.6788 -1.5975 0
M  V30 37 H 2.1811 3.1135 -2.4845 0
M  V30 38 H 3.5656 2.1859 -3.0706 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 13
M  V30 19 1 12 14
M  V30 20 1 3 19
M  V30 21 1 3 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00960

>  <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2

$$$$
DB00891
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2121 0.4039 -1.859 0
M  V30 2 O -0.4092 -0.3849 -2.7686 0
M  V30 3 O -2.229 1.3113 -2.3464 0
M  V30 4 N -1.9495 -0.5961 -0.7563 0
M  V30 5 C -0.1212 1.3777 -0.8494 0
M  V30 6 C -1.3939 -1.8161 -0.3416 0
M  V30 7 C -0.6282 2.0314 0.2752 0
M  V30 8 C 1.2317 1.4764 -1.1778 0
M  V30 9 N -2.3662 -2.6516 0.0718 0
M  V30 10 C -0.0431 -2.0892 -0.2066 0
M  V30 11 C 0.2329 2.7842 1.0777 0
M  V30 12 C 2.0809 2.2333 -0.3662 0
M  V30 13 C -1.9755 -3.841 0.5799 0
M  V30 14 C 0.3304 -3.3224 0.3233 0
M  V30 15 C 1.5885 2.9055 0.7569 0
M  V30 16 C -0.6521 -4.2205 0.7212 0
M  V30 17 N 2.4431 3.616 1.5794 0
M  V30 18 H -2.9643 -0.616 -0.8116 0
M  V30 19 H -1.6819 1.96 0.5329 0
M  V30 20 H 1.6332 0.973 -2.0541 0
M  V30 21 H 0.7237 -1.3858 -0.5009 0
M  V30 22 H -0.1661 3.2816 1.9582 0
M  V30 23 H 3.1355 2.2984 -0.6218 0
M  V30 24 H -2.7822 -4.5019 0.8844 0
M  V30 25 H 1.3817 -3.5759 0.4283 0
M  V30 26 H -0.3932 -5.1879 1.137 0
M  V30 27 H 3.4013 3.7769 1.3008 0
M  V30 28 H 2.0731 4.1696 2.3403 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 12 15
M  V30 18 1 14 16
M  V30 19 1 4 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00891

>  <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

$$$$
DB01520
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8867 -2.0161 1.6933 0
M  V30 2 C -1.1441 -0.611 0.7197 0
M  V30 3 C -2.236 -1.6904 2.6813 0
M  V30 4 C -2.2494 0.086 1.1936 0
M  V30 5 C -0.2064 -0.2475 -0.4638 0
M  V30 6 C -2.878 -0.5345 2.3109 0
M  V30 7 N 0.9771 0.5694 -0.0068 0
M  V30 8 C 0.2833 -1.5241 -1.2373 0
M  V30 9 C -0.9727 0.6118 -1.5367 0
M  V30 10 C 2.022 -0.1753 0.7162 0
M  V30 11 C 0.6332 1.7994 0.7314 0
M  V30 12 C -0.8168 -2.2795 -1.9892 0
M  V30 13 C -2.0732 -0.1382 -2.2935 0
M  V30 14 C 3.2865 0.6694 0.9077 0
M  V30 15 C 1.8535 2.7063 0.9139 0
M  V30 16 C -1.5359 -1.3813 -2.9806 0
M  V30 17 C 2.9832 1.9764 1.6234 0
M  V30 18 H -2.4918 -2.3593 3.4914 0
M  V30 19 H -2.6017 1.0133 0.7595 0
M  V30 20 H -3.7538 -0.1484 2.8176 0
M  V30 21 H 1.043 -1.223 -1.9731 0
M  V30 22 H 0.7756 -2.2445 -0.5753 0
M  V30 23 H -1.4343 1.5034 -1.1005 0
M  V30 24 H -0.2492 0.9817 -2.2779 0
M  V30 25 H 2.3405 -1.0629 0.1635 0
M  V30 26 H 1.6651 -0.506 1.6978 0
M  V30 27 H 0.2191 1.5626 1.7192 0
M  V30 28 H -0.1138 2.3947 0.2006 0
M  V30 29 H -1.5406 -2.7034 -1.2844 0
M  V30 30 H -0.3716 -3.1258 -2.5253 0
M  V30 31 H -2.5131 0.5283 -3.0446 0
M  V30 32 H -2.8843 -0.4154 -1.6109 0
M  V30 33 H 4.0272 0.0995 1.4801 0
M  V30 34 H 3.7353 0.8828 -0.0708 0
M  V30 35 H 1.5702 3.5948 1.49 0
M  V30 36 H 2.1997 3.058 -0.0661 0
M  V30 37 H -0.8449 -1.0895 -3.781 0
M  V30 38 H -2.3576 -1.9306 -3.4536 0
M  V30 39 H 2.6943 1.7699 2.6612 0
M  V30 40 H 3.8787 2.6064 1.6564 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 4 6
M  V30 18 1 13 16
M  V30 19 1 15 17
M  V30 20 1 3 18
M  V30 21 1 4 19
M  V30 22 1 6 20
M  V30 23 1 8 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01520

>  <SMILES>
C1CCN(CC1)C1(CCCCC1)C1=CC=CS1

$$$$
DB01354
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5366 0.3168 3.8863 0
M  V30 2 C -1.7845 -0.0252 2.9804 0
M  V30 3 N -2.1536 -0.9553 2.0636 0
M  V30 4 N -0.5438 0.5086 2.8474 0
M  V30 5 C -1.4088 -1.4168 1.0144 0
M  V30 6 C 0.3834 0.2055 1.8902 0
M  V30 7 O -1.888 -2.2707 0.2674 0
M  V30 8 C -0.0057 -0.8351 0.8403 0
M  V30 9 O 1.4783 0.7688 1.9152 0
M  V30 10 C 0.0164 -0.1141 -0.5389 0
M  V30 11 C 1.0007 -2.0177 0.9715 0
M  V30 12 C 0.8215 -0.478 -1.5603 0
M  V30 13 C -0.952 1.0471 -0.7152 0
M  V30 14 C 0.9847 -2.7242 2.3275 0
M  V30 15 C 0.883 0.173 -2.9127 0
M  V30 16 C -0.2722 2.3924 -0.9789 0
M  V30 17 C 1.2988 1.6413 -2.8721 0
M  V30 18 C 0.1866 2.5853 -2.4224 0
M  V30 19 H -3.0789 -1.3489 2.1661 0
M  V30 20 H -0.2731 1.2001 3.5331 0
M  V30 21 H 2.0249 -1.6614 0.799 0
M  V30 22 H 0.7932 -2.7759 0.2049 0
M  V30 23 H 1.5059 -1.316 -1.4523 0
M  V30 24 H -1.5645 1.1652 0.185 0
M  V30 25 H -1.6657 0.8107 -1.5149 0
M  V30 26 H 1.2473 -2.0425 3.1418 0
M  V30 27 H 1.718 -3.5376 2.3289 0
M  V30 28 H 0.0059 -3.1626 2.5433 0
M  V30 29 H -0.0714 0.0453 -3.4371 0
M  V30 30 H 1.6273 -0.3728 -3.5066 0
M  V30 31 H 0.5713 2.5399 -0.2936 0
M  V30 32 H -0.9955 3.1868 -0.754 0
M  V30 33 H 2.1814 1.7724 -2.2334 0
M  V30 34 H 1.6008 1.9385 -3.8843 0
M  V30 35 H -0.6728 2.4889 -3.0975 0
M  V30 36 H 0.5485 3.6154 -2.5309 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 6 8
M  V30 19 1 17 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 11 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01354

>  <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1

$$$$
DB01241
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.7348 3.9869 -1.3276 0
M  V30 2 C -3.0802 2.8455 -1.0686 0
M  V30 3 O -3.9247 2.6224 -0.0411 0
M  V30 4 C -2.6317 1.5672 -1.7748 0
M  V30 5 C -1.6848 0.8092 -0.8111 0
M  V30 6 C -3.8711 0.7339 -2.1381 0
M  V30 7 C -1.9073 1.9621 -3.0733 0
M  V30 8 C -1.0989 -0.5014 -1.3564 0
M  V30 9 C -0.2125 -1.2042 -0.3251 0
M  V30 10 O 0.902 -0.3643 -0.035 0
M  V30 11 C 1.7935 -0.7921 0.9135 0
M  V30 12 C 2.8203 0.1139 1.2317 0
M  V30 13 C 1.7443 -2.0341 1.5567 0
M  V30 14 C 3.7744 -0.2366 2.1969 0
M  V30 15 C 2.8989 1.4551 0.5561 0
M  V30 16 C 2.7099 -2.3888 2.5109 0
M  V30 17 C 3.7161 -1.4754 2.835 0
M  V30 18 C 2.6275 -3.7094 3.2181 0
M  V30 19 H -4.0971 3.5186 0.3167 0
M  V30 20 H -0.8631 1.48 -0.5253 0
M  V30 21 H -2.2207 0.5863 0.1215 0
M  V30 22 H -3.6165 -0.11 -2.7875 0
M  V30 23 H -4.6135 1.3439 -2.6663 0
M  V30 24 H -4.3595 0.3297 -1.2443 0
M  V30 25 H -2.5359 2.6116 -3.6943 0
M  V30 26 H -0.9829 2.5112 -2.8605 0
M  V30 27 H -1.6477 1.087 -3.6778 0
M  V30 28 H -0.4968 -0.2888 -2.2463 0
M  V30 29 H -1.903 -1.1851 -1.6467 0
M  V30 30 H -0.7944 -1.3997 0.5836 0
M  V30 31 H 0.137 -2.1509 -0.7533 0
M  V30 32 H 0.9624 -2.7517 1.3304 0
M  V30 33 H 4.57 0.4566 2.46 0
M  V30 34 H 3.7611 2.032 0.9068 0
M  V30 35 H 3.0033 1.3292 -0.5263 0
M  V30 36 H 1.9984 2.0402 0.7695 0
M  V30 37 H 4.4638 -1.7222 3.5854 0
M  V30 38 H 1.986 -3.6217 4.1004 0
M  V30 39 H 3.6198 -4.047 3.535 0
M  V30 40 H 2.2188 -4.4808 2.557 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 17
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 8 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 13 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 15 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01241

>  <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

$$$$
DB00989
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.556 -1.7117 2.1011 0
M  V30 2 C -0.9402 -2.3377 1.2431 0
M  V30 3 O -0.5021 -1.7989 0.037 0
M  V30 4 N -0.6087 -3.6825 1.3774 0
M  V30 5 C -0.8207 -0.4525 -0.1689 0
M  V30 6 C -1.0345 -4.3958 2.5753 0
M  V30 7 C 0.0691 -4.448 0.3436 0
M  V30 8 C 0.2194 0.4751 -0.1683 0
M  V30 9 C -2.1276 -0.0719 -0.4561 0
M  V30 10 C -2.3976 -5.0455 2.3966 0
M  V30 11 C -0.0404 1.834 -0.4228 0
M  V30 12 C -2.3983 1.2681 -0.7182 0
M  V30 13 C -1.3651 2.2129 -0.7023 0
M  V30 14 C 1.1313 2.819 -0.3962 0 CFG=1
M  V30 15 N 2.0616 2.5596 -1.5192 0
M  V30 16 C 0.7185 4.2928 -0.2307 0
M  V30 17 C 3.3847 3.1374 -1.2968 0
M  V30 18 C 1.5421 2.9543 -2.8268 0
M  V30 19 H -1.0807 -3.6982 3.419 0
M  V30 20 H -0.2799 -5.1507 2.8218 0
M  V30 21 H 0.4044 -3.8282 -0.4899 0
M  V30 22 H 0.9419 -4.9383 0.7847 0
M  V30 23 H -0.618 -5.2073 -0.0398 0
M  V30 24 H 1.2363 0.1432 0.0248 0
M  V30 25 H -2.9267 -0.8058 -0.4714 0
M  V30 26 H -2.3828 -5.7803 1.5856 0
M  V30 27 H -3.1614 -4.2986 2.1565 0
M  V30 28 H -2.6971 -5.5586 3.3155 0
M  V30 29 H -3.4155 1.5817 -0.9375 0
M  V30 30 H -1.6175 3.247 -0.9198 0
M  V30 31 H 1.6652 2.5689 0.5332 0
M  V30 32 H 0.1723 4.6768 -1.0983 0
M  V30 33 H 1.5901 4.9361 -0.0739 0
M  V30 34 H 0.0716 4.4151 0.646 0
M  V30 35 H 3.3765 4.2322 -1.3145 0
M  V30 36 H 3.7987 2.8085 -0.3374 0
M  V30 37 H 4.0836 2.7939 -2.0679 0
M  V30 38 H 1.4332 4.0394 -2.9267 0
M  V30 39 H 0.5744 2.4874 -3.0358 0
M  V30 40 H 2.2192 2.6139 -3.6187 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 12 13
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 10 27
M  V30 28 1 10 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00989

>  <SMILES>
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C

$$$$
DB01125
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0961 -1.612 -1.0476 0
M  V30 2 C 1.5151 -0.5739 -1.3089 0
M  V30 3 C 2.2017 0.6535 -1.711 0
M  V30 4 C 0.0171 -0.3105 -1.3034 0
M  V30 5 C 1.2737 1.657 -1.9497 0
M  V30 6 C 3.5599 0.8711 -1.8533 0
M  V30 7 C -0.6451 -0.6077 0.0219 0
M  V30 8 C -0.0786 1.1494 -1.7188 0
M  V30 9 C 1.6599 2.9256 -2.342 0
M  V30 10 C 3.9712 2.1471 -2.2499 0
M  V30 11 C -1.6812 -1.5505 0.0874 0
M  V30 12 C -0.2536 0.0357 1.2045 0
M  V30 13 O -1.0819 1.8244 -1.8648 0
M  V30 14 C 3.0289 3.166 -2.4922 0
M  V30 15 C -2.3119 -1.8448 1.3025 0
M  V30 16 C -0.8858 -0.2609 2.4152 0
M  V30 17 C -1.9162 -1.2003 2.4729 0
M  V30 18 O -2.4456 -1.3936 3.719 0
M  V30 19 C -3.4989 -2.3424 3.8284 0
M  V30 20 H -0.4177 -0.9059 -2.1161 0
M  V30 21 H 4.278 0.0791 -1.6623 0
M  V30 22 H 0.9253 3.7044 -2.5247 0
M  V30 23 H 5.0324 2.3579 -2.3725 0
M  V30 24 H -2.0118 -2.0697 -0.8101 0
M  V30 25 H 0.544 0.7744 1.2075 0
M  V30 26 H 3.3727 4.1525 -2.7994 0
M  V30 27 H -3.1076 -2.582 1.2967 0
M  V30 28 H -0.5716 0.246 3.3245 0
M  V30 29 H -4.3681 -2.0378 3.2359 0
M  V30 30 H -3.8081 -2.379 4.8775 0
M  V30 31 H -3.1588 -3.3443 3.5466 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 5 8
M  V30 20 1 10 14
M  V30 21 1 16 17
M  V30 22 1 4 20
M  V30 23 1 6 21
M  V30 24 1 9 22
M  V30 25 1 10 23
M  V30 26 1 11 24
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 19 29
M  V30 32 1 19 30
M  V30 33 1 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01125

>  <SMILES>
COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O

$$$$
DB01015
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.5667 0.5667 -2.4306 0
M  V30 2 O 0.6779 0.0946 -2.9992 0
M  V30 3 O -1.4688 1.4083 -3.1874 0
M  V30 4 N -1.4503 -0.7372 -1.905 0
M  V30 5 C -0.1988 1.4293 -0.9214 0
M  V30 6 C -0.9864 -1.7598 -1.1009 0
M  V30 7 C -1.2454 1.976 -0.1757 0
M  V30 8 C 1.123 1.5683 -0.4961 0
M  V30 9 N -1.8601 -2.6132 -0.5607 0
M  V30 10 C 0.3357 -2.081 -0.7361 0
M  V30 11 C -0.9607 2.6513 1.0139 0
M  V30 12 C 1.3924 2.2471 0.6953 0
M  V30 13 O -1.1078 -3.5053 0.1821 0
M  V30 14 C 0.208 -3.1835 0.0722 0
M  V30 15 C 0.3576 2.8037 1.4535 0
M  V30 16 C 1.1569 -4.0445 0.7983 0
M  V30 17 N 0.629 3.4414 2.6494 0
M  V30 18 H -2.4513 -0.6966 -2.0749 0
M  V30 19 H -2.2762 1.8837 -0.5084 0
M  V30 20 H 1.9458 1.1586 -1.0769 0
M  V30 21 H 1.2571 -1.5992 -1.0241 0
M  V30 22 H -1.7808 3.0648 1.596 0
M  V30 23 H 2.4234 2.3438 1.0266 0
M  V30 24 H 1.0884 -5.0768 0.4419 0
M  V30 25 H 0.9412 -4.034 1.8711 0
M  V30 26 H 2.1864 -3.7023 0.655 0
M  V30 27 H 1.5836 3.6176 2.9312 0
M  V30 28 H -0.1098 3.9031 3.1623 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 12 15
M  V30 18 1 13 14
M  V30 19 1 4 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 16 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01015

>  <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

$$$$
DB01131
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.2275 -4.6022 -0.623 0
M  V30 2 C -4.3185 -3.1439 -0.5562 0
M  V30 3 C -2.929 -3.1911 -0.5558 0
M  V30 4 C -4.9752 -1.9191 -0.5044 0
M  V30 5 C -2.1914 -2.0025 -0.5008 0
M  V30 6 C -4.2313 -0.7353 -0.4509 0
M  V30 7 C -2.826 -0.7554 -0.4473 0
M  V30 8 N -2.1344 0.4657 -0.3839 0
M  V30 9 C -0.8212 0.7083 -0.0793 0
M  V30 10 N -0.0245 -0.1416 0.4833 0
M  V30 11 N -0.5081 1.9866 -0.4185 0
M  V30 12 C 1.2726 0.1337 0.8063 0
M  V30 13 N 1.8684 1.1358 0.2635 0
M  V30 14 N 1.8071 -0.7393 1.688 0
M  V30 15 C 3.2572 1.4449 0.596 0
M  V30 16 C 3.459 2.941 0.3646 0
M  V30 17 C 4.1883 0.6399 -0.3048 0
M  V30 18 H -2.4073 -4.1429 -0.5997 0
M  V30 19 H -6.0607 -1.8749 -0.5027 0
M  V30 20 H -1.1071 -2.0709 -0.5168 0
M  V30 21 H -4.7663 0.2102 -0.4035 0
M  V30 22 H -2.7089 1.2881 -0.4796 0
M  V30 23 H 0.4762 2.2188 -0.2692 0
M  V30 24 H -0.9564 2.4439 -1.1952 0
M  V30 25 H 2.7641 -0.7007 1.9883 0
M  V30 26 H 1.2061 -1.4786 2.0195 0
M  V30 27 H 3.4833 1.2423 1.6491 0
M  V30 28 H 2.7874 3.5239 1.0044 0
M  V30 29 H 3.2452 3.217 -0.674 0
M  V30 30 H 4.4879 3.2373 0.593 0
M  V30 31 H 4.0619 -0.4355 -0.1439 0
M  V30 32 H 3.9866 0.8385 -1.3633 0
M  V30 33 H 5.2355 0.8888 -0.1046 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 6 7
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 8 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 17 31
M  V30 32 1 17 32
M  V30 33 1 17 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01131

>  <SMILES>
CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1

$$$$
DB01009
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7956 -2.3884 0.4773 0
M  V30 2 C -0.1637 -1.6218 0.4999 0
M  V30 3 C 0.0814 -0.1616 0.6016 0
M  V30 4 C -1.5405 -2.1745 0.4275 0
M  V30 5 C 1.194 0.3768 -0.0581 0
M  V30 6 C -0.7417 0.665 1.3727 0
M  V30 7 C -2.5735 -1.4955 -0.2303 0
M  V30 8 C -1.7861 -3.4286 0.9988 0
M  V30 9 C 1.4776 1.7501 0.0215 0
M  V30 10 C -0.471 2.0305 1.4533 0
M  V30 11 C -3.8513 -2.0564 -0.2848 0
M  V30 12 C -3.0646 -3.9851 0.942 0
M  V30 13 C 0.6265 2.5696 0.7789 0
M  V30 14 C 2.6736 2.3542 -0.6939 0 CFG=2
M  V30 15 C -4.0965 -3.2969 0.3044 0
M  V30 16 C 2.5459 2.2415 -2.2022 0
M  V30 17 C 3.994 1.7455 -0.2159 0
M  V30 18 O 3.1404 1.4718 -2.939 0
M  V30 19 O 1.6569 3.1177 -2.718 0
M  V30 20 H 1.8366 -0.2861 -0.6371 0
M  V30 21 H -1.584 0.2593 1.9269 0
M  V30 22 H -2.3964 -0.5415 -0.7198 0
M  V30 23 H -0.9809 -3.9736 1.4874 0
M  V30 24 H -1.1106 2.677 2.0496 0
M  V30 25 H -4.6545 -1.5311 -0.7959 0
M  V30 26 H -3.2526 -4.958 1.3892 0
M  V30 27 H 0.8169 3.6387 0.8564 0
M  V30 28 H 2.7321 3.428 -0.4689 0
M  V30 29 H -5.0911 -3.734 0.2567 0
M  V30 30 H 4.0659 0.6778 -0.4508 0
M  V30 31 H 4.8433 2.2406 -0.7 0
M  V30 32 H 4.1087 1.859 0.8677 0
M  V30 33 H 1.6613 2.9173 -3.6774 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 10 13
M  V30 20 1 12 15
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01009

>  <SMILES>
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

$$$$
DB01154
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.2785 -1.187 2.4544 0
M  V30 2 C 2.8219 -0.897 1.711 0
M  V30 3 N 2.0813 0.2001 2.0088 0
M  V30 4 N 2.3419 -1.7255 0.7483 0
M  V30 5 C 0.8958 0.5471 1.4176 0
M  V30 6 C 1.1562 -1.5818 0.0761 0
M  V30 7 O 0.4562 1.6843 1.5803 0
M  V30 8 C 0.1732 -0.5456 0.6216 0
M  V30 9 O 0.9076 -2.3397 -0.8587 0
M  V30 10 C -0.6653 0.1258 -0.5319 0 CFG=1
M  V30 11 C -0.6895 -1.3359 1.6558 0
M  V30 12 C 0.2587 0.7834 -1.5949 0
M  V30 13 C -1.6885 -0.8027 -1.2082 0
M  V30 14 C -1.7845 -0.5559 2.3361 0
M  V30 15 C -0.4826 1.721 -2.5539 0
M  V30 16 C -1.8344 -0.3313 3.6553 0
M  V30 17 C 0.4841 2.4378 -3.4849 0
M  V30 18 H 2.4818 0.8898 2.6328 0
M  V30 19 H 2.9314 -2.4908 0.4443 0
M  V30 20 H -1.2532 0.9377 -0.0813 0
M  V30 21 H -1.1489 -2.2081 1.1727 0
M  V30 22 H -0.0319 -1.7652 2.426 0
M  V30 23 H 0.7682 0.009 -2.1807 0
M  V30 24 H 1.0439 1.3617 -1.0941 0
M  V30 25 H -1.2086 -1.5629 -1.8298 0
M  V30 26 H -2.3595 -0.2304 -1.8571 0
M  V30 27 H -2.3319 -1.3085 -0.4846 0
M  V30 28 H -2.5865 -0.1632 1.7137 0
M  V30 29 H -1.1975 1.1592 -3.1634 0
M  V30 30 H -1.0493 2.4661 -1.984 0
M  V30 31 H -1.0716 -0.6987 4.3343 0
M  V30 32 H -2.6521 0.2384 4.0879 0
M  V30 33 H -0.0637 3.0975 -4.1649 0
M  V30 34 H 1.1945 3.0488 -2.9189 0
M  V30 35 H 1.0505 1.7216 -4.0885 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 6 8
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 17 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01154

>  <SMILES>
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O

$$$$
DB01004
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.776 1.3361 -3.0672 0
M  V30 2 C 2.6291 1.2704 -2.6393 0
M  V30 3 N 1.7215 2.3303 -2.7559 0
M  V30 4 C 2.1067 0.0717 -1.97 0
M  V30 5 C 0.5108 2.2126 -2.2931 0
M  V30 6 N 2.7082 -1.1358 -1.6827 0
M  V30 7 C 0.8107 0.0583 -1.5286 0
M  V30 8 N -0.0131 1.1055 -1.6734 0
M  V30 9 N -0.3558 3.2401 -2.4022 0
M  V30 10 C 1.7751 -1.8473 -1.0788 0
M  V30 11 N 0.5955 -1.1543 -0.9595 0
M  V30 12 C -0.6257 -1.6614 -0.3725 0
M  V30 13 O -1.1989 -0.6584 0.4691 0
M  V30 14 C -0.7559 -0.7334 1.8385 0
M  V30 15 C -0.8585 0.6798 2.43 0
M  V30 16 C -1.635 -1.716 2.6232 0
M  V30 17 O 0.0818 1.5473 1.7949 0
M  V30 18 O -1.2064 -1.8588 3.969 0
M  V30 19 H -0.9825 1.1033 -1.3819 0
M  V30 20 H -1.263 3.269 -1.9667 0
M  V30 21 H -0.0136 4.0861 -2.843 0
M  V30 22 H 1.9032 -2.8596 -0.7162 0
M  V30 23 H -1.3165 -1.8576 -1.1981 0
M  V30 24 H -0.4241 -2.595 0.162 0
M  V30 25 H 0.2973 -1.0399 1.8752 0
M  V30 26 H -0.6387 0.6867 3.5012 0
M  V30 27 H -1.8551 1.1038 2.2692 0
M  V30 28 H -2.6766 -1.376 2.6273 0
M  V30 29 H -1.6362 -2.7055 2.1551 0
M  V30 30 H 0.0251 1.3921 0.8352 0
M  V30 31 H -0.3189 -2.2583 3.9729 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 10 11
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01004

>  <SMILES>
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1

$$$$
DB01075
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7862 0.6289 0.3144 0
M  V30 2 C 0.5264 0.6308 0.8943 0
M  V30 3 C -0.97 1.6627 -0.6536 0
M  V30 4 C 1.5138 -0.1276 0.0175 0
M  V30 5 C 0.4426 0.0498 2.2995 0
M  V30 6 C -2.306 1.4559 -1.3915 0
M  V30 7 C 1.1109 -1.2349 -0.7465 0
M  V30 8 C 2.8632 0.2595 -0.0229 0
M  V30 9 C -0.4205 -1.0168 2.5991 0
M  V30 10 C 1.2601 0.5565 3.3238 0
M  V30 11 N -2.3771 0.2367 -2.2266 0
M  V30 12 C 2.0276 -1.9271 -1.5389 0
M  V30 13 C 3.7796 -0.435 -0.8152 0
M  V30 14 C -0.4735 -1.5535 3.8867 0
M  V30 15 C 1.2063 0.0182 4.6114 0
M  V30 16 C -1.4737 0.3003 -3.3751 0
M  V30 17 C -3.7512 0.0205 -2.6828 0
M  V30 18 C 3.3612 -1.5265 -1.5734 0
M  V30 19 C 0.3392 -1.0353 4.8922 0
M  V30 20 H 0.85 1.6775 0.984 0
M  V30 21 H -0.1313 1.7002 -1.3558 0
M  V30 22 H -1.0065 2.6226 -0.1249 0
M  V30 23 H -3.0862 1.3905 -0.6218 0
M  V30 24 H -2.5201 2.3437 -2.0001 0
M  V30 25 H 0.0702 -1.5565 -0.7306 0
M  V30 26 H 3.2104 1.1038 0.5676 0
M  V30 27 H -1.0602 -1.4314 1.822 0
M  V30 28 H 1.9477 1.3745 3.1238 0
M  V30 29 H 1.6978 -2.78 -2.1258 0
M  V30 30 H 4.8216 -0.1273 -0.8369 0
M  V30 31 H -1.1491 -2.377 4.1012 0
M  V30 32 H 1.8435 0.4195 5.3949 0
M  V30 33 H -0.4275 0.3452 -3.0598 0
M  V30 34 H -1.6811 1.165 -4.0156 0
M  V30 35 H -1.5644 -0.6058 -3.9851 0
M  V30 36 H -4.1147 0.8464 -3.305 0
M  V30 37 H -4.4287 -0.0934 -1.8292 0
M  V30 38 H -3.8242 -0.9065 -3.2623 0
M  V30 39 H 4.075 -2.0684 -2.1874 0
M  V30 40 H 0.2983 -1.4549 5.8936 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 1 13 18
M  V30 20 1 15 19
M  V30 21 1 2 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01075

>  <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01458
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.5806 -1.2643 2.3716 0
M  V30 2 C -0.5353 -0.7989 0.9848 0
M  V30 3 C -1.7464 0.3503 3.2103 0
M  V30 4 C 0.8036 -0.3954 1.1316 0
M  V30 5 C -1.1057 -0.8892 -0.2956 0
M  V30 6 C -2.6573 1.2984 2.433 0
M  V30 7 O 1.3085 -0.3656 2.4062 0
M  V30 8 C 1.5346 -0.0524 -0.0101 0
M  V30 9 C -0.371 -0.5521 -1.4344 0
M  V30 10 C -2.8487 2.6093 3.1824 0
M  V30 11 C 2.698 -0.111 2.562 0
M  V30 12 C 0.9575 -0.1194 -1.2926 0
M  V30 13 O -0.8468 -0.6107 -2.718 0
M  V30 14 C 1.8005 0.2482 -2.4967 0
M  V30 15 C -2.1908 -1.0389 -2.9006 0
M  V30 16 C 2.392 -0.9909 -3.1764 0
M  V30 17 N 3.2365 -0.6167 -4.3119 0
M  V30 18 H -0.7645 0.8023 3.378 0
M  V30 19 H -2.1797 0.1531 4.197 0
M  V30 20 H -2.1346 -1.2257 -0.3744 0
M  V30 21 H -2.234 1.5216 1.4472 0
M  V30 22 H -3.6397 0.838 2.2731 0
M  V30 23 H 2.5677 0.2735 0.0654 0
M  V30 24 H -3.3063 2.4384 4.1622 0
M  V30 25 H -1.8911 3.1178 3.3336 0
M  V30 26 H -3.5027 3.2784 2.6144 0
M  V30 27 H 3.3008 -0.8505 2.0246 0
M  V30 28 H 2.9359 -0.1988 3.6266 0
M  V30 29 H 2.9473 0.9082 2.2497 0
M  V30 30 H 2.6085 0.9231 -2.1839 0
M  V30 31 H 1.1955 0.828 -3.2057 0
M  V30 32 H -2.3284 -2.0671 -2.5501 0
M  V30 33 H -2.4029 -1.0228 -3.9739 0
M  V30 34 H -2.8931 -0.3547 -2.4128 0
M  V30 35 H 1.5965 -1.6576 -3.5276 0
M  V30 36 H 2.9977 -1.559 -2.461 0
M  V30 37 H 3.5753 -1.4649 -4.7649 0
M  V30 38 H 2.6659 -0.1365 -5.0077 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 9 12
M  V30 18 1 3 18
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 8 23
M  V30 24 1 10 24
M  V30 25 1 10 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 16 35
M  V30 36 1 16 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01458

>  <SMILES>
CCCSC1=CC(OC)=C(CCN)C=C1OC

$$$$
DB01057
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0799 -1.1197 -0.2398 0
M  V30 2 P 1.0192 -0.2159 -1.8766 0
M  V30 3 C -0.0522 0.2832 0.9057 0
M  V30 4 O 2.1079 0.6795 -1.3591 0
M  V30 5 O 1.5395 -1.3167 -2.9319 0
M  V30 6 O -0.0802 0.6094 -2.7236 0
M  V30 7 C -0.6726 -0.165 2.23 0
M  V30 8 C 2.7706 -1.9597 -2.65 0
M  V30 9 C -1.0032 -0.11 -3.524 0
M  V30 10 N -0.7838 0.9624 3.2871 0 CHG=1
M  V30 11 C 2.9802 -3.0691 -3.6593 0
M  V30 12 C -2.1423 0.8155 -3.8983 0
M  V30 13 C 0.5899 1.508 3.6671 0
M  V30 14 C -1.4229 0.3598 4.5431 0
M  V30 15 C -1.6708 2.1019 2.7991 0
M  V30 16 H -0.6587 1.0532 0.4216 0
M  V30 17 H 0.9527 0.6814 1.0624 0
M  V30 18 H -1.6911 -0.5416 2.0735 0
M  V30 19 H -0.0728 -0.9588 2.6924 0
M  V30 20 H 2.7493 -2.3719 -1.6363 0
M  V30 21 H 3.5824 -1.2291 -2.7195 0
M  V30 22 H -1.3887 -0.9742 -2.9748 0
M  V30 23 H -0.4943 -0.4619 -4.4265 0
M  V30 24 H 2.988 -2.6674 -4.678 0
M  V30 25 H 2.1618 -3.7948 -3.6096 0
M  V30 26 H 3.9248 -3.589 -3.4774 0
M  V30 27 H -1.7672 1.69 -4.4402 0
M  V30 28 H -2.6457 1.1892 -3.0004 0
M  V30 29 H -2.8751 0.2995 -4.5248 0
M  V30 30 H 0.4657 2.2004 4.5055 0
M  V30 31 H 1.2278 0.6678 3.9553 0
M  V30 32 H 1.0096 2.0402 2.8101 0
M  V30 33 H -0.7807 -0.4493 4.903 0
M  V30 34 H -1.5085 1.1446 5.3008 0
M  V30 35 H -2.4128 -0.0226 4.277 0
M  V30 36 H -1.813 2.8067 3.6241 0
M  V30 37 H -1.1744 2.605 1.9657 0
M  V30 38 H -2.6305 1.6823 2.484 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 3 16
M  V30 16 1 3 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 13 32
M  V30 32 1 14 33
M  V30 33 1 14 34
M  V30 34 1 14 35
M  V30 35 1 15 36
M  V30 36 1 15 37
M  V30 37 1 15 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01057

>  <SMILES>
CCOP(=O)(OCC)SCC[N+](C)(C)C

$$$$
DB01399
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5591 -1.5183 -0.8788 0
M  V30 2 C -0.6952 -0.4689 -0.2679 0
M  V30 3 O 0.1424 0.0549 0.6982 0
M  V30 4 C -1.8727 0.4136 -0.4146 0
M  V30 5 C 1.3023 -0.7083 0.868 0
M  V30 6 C -1.8119 1.8112 -0.3699 0
M  V30 7 C -3.113 -0.2164 -0.6053 0
M  V30 8 C 2.4408 -0.5005 0.0766 0
M  V30 9 C 1.3017 -1.649 1.902 0
M  V30 10 O -0.6603 2.5387 -0.2569 0
M  V30 11 C -2.984 2.5635 -0.4653 0
M  V30 12 C -4.2808 0.541 -0.7137 0
M  V30 13 C 2.4372 0.5418 -0.9797 0
M  V30 14 C 3.5786 -1.284 0.3186 0
M  V30 15 C 2.4405 -2.4191 2.1314 0
M  V30 16 C -4.2161 1.9307 -0.6357 0
M  V30 17 O 1.5462 1.3458 -1.1961 0
M  V30 18 O 3.5595 0.5373 -1.7217 0
M  V30 19 C 3.5752 -2.2401 1.3396 0
M  V30 20 H -3.1729 -1.302 -0.6621 0
M  V30 21 H 0.4175 -1.7867 2.5183 0
M  V30 22 H 0.1144 2.0063 -0.5451 0
M  V30 23 H -2.9329 3.6488 -0.4211 0
M  V30 24 H -5.2391 0.0472 -0.8561 0
M  V30 25 H 4.4785 -1.1569 -0.2789 0
M  V30 26 H 2.4436 -3.1608 2.9268 0
M  V30 27 H -5.1232 2.5248 -0.717 0
M  V30 28 H 3.4247 1.251 -2.3799 0
M  V30 29 H 4.4621 -2.8438 1.5188 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 12 16
M  V30 20 1 15 19
M  V30 21 1 7 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 18 28
M  V30 30 1 19 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01399

>  <SMILES>
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O

$$$$
DB01041
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4036 1.292 2.3427 0
M  V30 2 C -1.3858 0.9449 1.6891 0
M  V30 3 N -2.6125 1.5287 1.9139 0
M  V30 4 C -1.3663 -0.1962 0.6675 0 CFG=2
M  V30 5 C -3.8129 1.2319 1.318 0
M  V30 6 N -0.0246 -0.323 0.1209 0
M  V30 7 C -2.4515 0.0045 -0.3871 0
M  V30 8 O -4.8446 1.8076 1.6508 0
M  V30 9 C -3.8047 0.1174 0.2978 0
M  V30 10 C 0.5617 0.5667 -0.7371 0
M  V30 11 C 0.8558 -1.2917 0.5204 0
M  V30 12 O 0.0883 1.5622 -1.2503 0
M  V30 13 C 1.9357 0.1115 -0.938 0
M  V30 14 O 0.6733 -2.2233 1.2805 0
M  V30 15 C 2.1161 -1.0224 -0.1677 0
M  V30 16 C 2.949 0.6366 -1.7155 0
M  V30 17 C 3.3196 -1.6985 -0.1315 0
M  V30 18 C 4.178 -0.0304 -1.6972 0
M  V30 19 C 4.3617 -1.1881 -0.9121 0
M  V30 20 H -2.6307 2.267 2.6044 0
M  V30 21 H -1.5902 -1.1091 1.2353 0
M  V30 22 H -2.456 -0.8337 -1.0929 0
M  V30 23 H -2.2766 0.9161 -0.9695 0
M  V30 24 H -4.0615 -0.816 0.8108 0
M  V30 25 H -4.5797 0.3225 -0.4484 0
M  V30 26 H 2.7954 1.5307 -2.3109 0
M  V30 27 H 3.4479 -2.5856 0.4801 0
M  V30 28 H 5.0063 0.3488 -2.2934 0
M  V30 29 H 5.3291 -1.6875 -0.9128 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 7 9
M  V30 20 2 13 15
M  V30 21 1 18 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 7 22
M  V30 25 1 7 23
M  V30 26 1 9 24
M  V30 27 1 9 25
M  V30 28 1 16 26
M  V30 29 1 17 27
M  V30 30 1 18 28
M  V30 31 1 19 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01041

>  <SMILES>
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12

$$$$
DB01245
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.2333 2.6938 -4.9303 0 CHG=1
M  V30 2 C -2.5278 2.3996 -3.5936 0
M  V30 3 C -2.2742 2.5846 -6.1114 0
M  V30 4 C -3.7551 4.1358 -4.8761 0
M  V30 5 C -4.4255 1.7697 -5.1559 0
M  V30 6 C -1.9525 0.9847 -3.496 0
M  V30 7 C -1.2577 0.7629 -2.1439 0
M  V30 8 C -0.673 -0.6495 -2.055 0
M  V30 9 C -0.0185 -0.9758 -0.7071 0
M  V30 10 C 1.1888 -0.0913 -0.385 0
M  V30 11 C 2.0984 -0.6718 0.7043 0
M  V30 12 C 1.4226 -0.8282 2.0697 0
M  V30 13 C 2.4177 -1.3493 3.1177 0
M  V30 14 C 1.7429 -1.5186 4.4811 0
M  V30 15 N 2.6835 -2.047 5.5798 0 CHG=1
M  V30 16 C 3.2247 -3.4326 5.2419 0
M  V30 17 C 1.871 -2.1596 6.8767 0
M  V30 18 C 3.8472 -1.0946 5.8343 0
M  V30 19 H -3.2678 2.5664 -2.8014 0
M  V30 20 H -1.7306 3.145 -3.486 0
M  V30 21 H -2.7917 2.9338 -7.0103 0
M  V30 22 H -1.4002 3.2091 -5.9059 0
M  V30 23 H -1.9844 1.5387 -6.2381 0
M  V30 24 H -2.9023 4.8056 -4.7304 0
M  V30 25 H -4.2596 4.3602 -5.8208 0
M  V30 26 H -4.4565 4.2172 -4.0403 0
M  V30 27 H -4.9636 2.1105 -6.0459 0
M  V30 28 H -4.0609 0.752 -5.315 0
M  V30 29 H -5.0723 1.8186 -4.2753 0
M  V30 30 H -2.7469 0.2393 -3.6069 0
M  V30 31 H -1.2238 0.8111 -4.2946 0
M  V30 32 H -1.977 0.9155 -1.3303 0
M  V30 33 H -0.4623 1.5068 -2.0214 0
M  V30 34 H 0.0617 -0.7926 -2.8569 0
M  V30 35 H -1.4731 -1.3797 -2.2304 0
M  V30 36 H 0.2974 -2.026 -0.7345 0
M  V30 37 H -0.7654 -0.8896 0.0908 0
M  V30 38 H 0.8483 0.9059 -0.0821 0
M  V30 39 H 1.7939 0.041 -1.2904 0
M  V30 40 H 2.9681 -0.011 0.8093 0
M  V30 41 H 2.4831 -1.6442 0.3727 0
M  V30 42 H 0.581 -1.526 1.9941 0
M  V30 43 H 1.0186 0.1383 2.3936 0
M  V30 44 H 3.2523 -0.6439 3.188 0
M  V30 45 H 2.8224 -2.3049 2.7687 0
M  V30 46 H 1.3509 -0.5575 4.8352 0
M  V30 47 H 0.9097 -2.2281 4.4101 0
M  V30 48 H 3.7719 -3.8113 6.1107 0
M  V30 49 H 2.3796 -4.0859 5.007 0
M  V30 50 H 3.9025 -3.3508 4.3887 0
M  V30 51 H 1.0434 -2.8544 6.7055 0
M  V30 52 H 2.527 -2.5349 7.668 0
M  V30 53 H 1.493 -1.1656 7.1338 0
M  V30 54 H 4.4009 -1.4508 6.7085 0
M  V30 55 H 4.5029 -1.0934 4.9602 0
M  V30 56 H 3.4421 -0.0954 6.0187 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 2 19
M  V30 19 1 2 20
M  V30 20 1 3 21
M  V30 21 1 3 22
M  V30 22 1 3 23
M  V30 23 1 4 24
M  V30 24 1 4 25
M  V30 25 1 4 26
M  V30 26 1 5 27
M  V30 27 1 5 28
M  V30 28 1 5 29
M  V30 29 1 6 30
M  V30 30 1 6 31
M  V30 31 1 7 32
M  V30 32 1 7 33
M  V30 33 1 8 34
M  V30 34 1 8 35
M  V30 35 1 9 36
M  V30 36 1 9 37
M  V30 37 1 10 38
M  V30 38 1 10 39
M  V30 39 1 11 40
M  V30 40 1 11 41
M  V30 41 1 12 42
M  V30 42 1 12 43
M  V30 43 1 13 44
M  V30 44 1 13 45
M  V30 45 1 14 46
M  V30 46 1 14 47
M  V30 47 1 16 48
M  V30 48 1 16 49
M  V30 49 1 16 50
M  V30 50 1 17 51
M  V30 51 1 17 52
M  V30 52 1 17 53
M  V30 53 1 18 54
M  V30 54 1 18 55
M  V30 55 1 18 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01245

>  <SMILES>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

$$$$
DB00980
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9845 1.1109 -2.8587 0
M  V30 2 C -1.2708 2.1004 -2.7429 0
M  V30 3 N -0.8195 2.573 -1.5283 0
M  V30 4 C -0.784 2.9323 -3.9131 0
M  V30 5 C -1.1702 1.9295 -0.2781 0
M  V30 6 C -1.2837 2.4074 -5.2464 0
M  V30 7 C -0.257 0.7395 0.0143 0
M  V30 8 C -0.6494 -0.0085 1.2907 0 CFG=1
M  V30 9 C 0.2899 -1.1027 1.7271 0
M  V30 10 C -0.6327 0.8954 2.5454 0
M  V30 11 C 0.9401 -2.0806 1.0072 0
M  V30 12 C 0.4089 -1.1128 3.1295 0
M  V30 13 C -0.4171 -0.0283 3.7479 0
M  V30 14 C 1.6878 -3.0386 1.685 0
M  V30 15 C 0.9404 -2.4085 -0.4341 0
M  V30 16 C 1.1578 -2.0754 3.8063 0
M  V30 17 O 2.2537 -3.9832 0.8655 0
M  V30 18 C 1.8125 -3.0595 3.0661 0
M  V30 19 C 2.0654 -3.4437 -0.4605 0
M  V30 20 H -0.2209 3.3884 -1.5048 0
M  V30 21 H 0.3116 2.9342 -3.905 0
M  V30 22 H -1.1259 3.9638 -3.7715 0
M  V30 23 H -2.2162 1.6069 -0.3271 0
M  V30 24 H -1.0835 2.6931 0.5009 0
M  V30 25 H -0.9131 3.0318 -6.0651 0
M  V30 26 H -2.3781 2.4079 -5.2839 0
M  V30 27 H -0.9429 1.381 -5.4174 0
M  V30 28 H 0.7844 1.0817 0.0744 0
M  V30 29 H -0.302 0.0513 -0.8362 0
M  V30 30 H -1.6494 -0.4462 1.1723 0
M  V30 31 H 0.2043 1.6058 2.4879 0
M  V30 32 H -1.5507 1.4835 2.6477 0
M  V30 33 H 0.1052 0.4863 4.5591 0
M  V30 34 H -1.3657 -0.4372 4.1106 0
M  V30 35 H -0.0154 -2.8554 -0.7248 0
M  V30 36 H 1.1786 -1.5682 -1.0889 0
M  V30 37 H 1.22 -2.072 4.89 0
M  V30 38 H 2.395 -3.8329 3.5542 0
M  V30 39 H 3.0132 -2.9861 -0.7716 0
M  V30 40 H 1.8433 -4.2601 -1.1555 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 12 13
M  V30 20 1 16 18
M  V30 21 1 17 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 4 22
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 6 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 15 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00980

>  <SMILES>
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2

$$$$
DB01087
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8764 -3.1288 1.5634 0
M  V30 2 C -1.9238 -1.9249 0.9158 0
M  V30 3 C -2.9477 -4.0336 1.3281 0
M  V30 4 C -0.8598 -1.0671 1.1998 0
M  V30 5 C -2.9126 -1.5091 0.0312 0
M  V30 6 C -0.761 0.2025 0.6127 0
M  V30 7 C -2.8395 -0.2401 -0.568 0
M  V30 8 N 0.2873 1.0781 0.8924 0
M  V30 9 C -1.7637 0.6302 -0.2837 0
M  V30 10 C -3.8288 0.1947 -1.4618 0
M  V30 11 C 1.4886 0.8045 1.6585 0 CFG=1
M  V30 12 N -1.6789 1.8551 -0.8594 0
M  V30 13 C -3.7365 1.4518 -2.0439 0
M  V30 14 C 2.508 0.0186 0.8152 0
M  V30 15 C 2.0546 2.1283 2.1754 0
M  V30 16 C -2.6519 2.2376 -1.7133 0
M  V30 17 C 3.0162 0.7545 -0.431 0
M  V30 18 C 3.9299 -0.1465 -1.2608 0
M  V30 19 N 4.4337 0.5756 -2.4237 0
M  V30 20 H -3.9026 -3.6087 1.655 0
M  V30 21 H -2.7626 -4.933 1.9231 0
M  V30 22 H -2.987 -4.3327 0.2756 0
M  V30 23 H -0.1027 -1.4114 1.8971 0
M  V30 24 H -3.7524 -2.1522 -0.2102 0
M  V30 25 H 0.2276 1.9477 0.3599 0
M  V30 26 H -4.6747 -0.4421 -1.7077 0
M  V30 27 H 1.2396 0.2106 2.5458 0
M  V30 28 H -4.4905 1.8079 -2.7362 0
M  V30 29 H 3.3667 -0.2364 1.4496 0
M  V30 30 H 2.0613 -0.9344 0.5057 0
M  V30 31 H 2.2483 2.8385 1.3647 0
M  V30 32 H 1.342 2.6074 2.8565 0
M  V30 33 H 2.988 1.9667 2.7242 0
M  V30 34 H -2.5284 3.2296 -2.1382 0
M  V30 35 H 2.1695 1.0805 -1.0468 0
M  V30 36 H 3.5679 1.6537 -0.1327 0
M  V30 37 H 3.3824 -1.0346 -1.5953 0
M  V30 38 H 4.7782 -0.4846 -0.6564 0
M  V30 39 H 4.9699 -0.0624 -3.0097 0
M  V30 40 H 3.648 0.8917 -2.9918 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 7 9
M  V30 20 2 13 16
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 8 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01087

>  <SMILES>
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

$$$$
DB01537
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.8738 4.0564 1.0327 0
M  V30 2 C 0.2913 2.3127 0.5399 0
M  V30 3 C -0.3021 1.4518 1.4721 0
M  V30 4 C 0.4814 1.9195 -0.7906 0
M  V30 5 O -0.4414 1.9187 2.7518 0
M  V30 6 C -0.7052 0.1854 1.0421 0
M  V30 7 C 0.0779 0.6528 -1.2151 0
M  V30 8 C -1.0483 1.0585 3.707 0
M  V30 9 C -0.5234 -0.2227 -0.2943 0
M  V30 10 O 0.2251 0.1713 -2.4891 0
M  V30 11 C -0.9664 -1.6147 -0.7021 0
M  V30 12 C 0.7854 1.0455 -3.461 0
M  V30 13 C 0.1859 -2.6244 -0.79 0
M  V30 14 N 0.7698 -2.9258 0.5201 0
M  V30 15 H 0.9485 2.6203 -1.4739 0
M  V30 16 H -1.1631 -0.5206 1.7292 0
M  V30 17 H -2.0784 0.8182 3.4241 0
M  V30 18 H -1.0822 1.5913 4.6621 0
M  V30 19 H -0.4542 0.1507 3.8541 0
M  V30 20 H -1.4738 -1.5564 -1.6736 0
M  V30 21 H -1.7302 -1.983 -0.0043 0
M  V30 22 H 0.1665 1.9391 -3.5929 0
M  V30 23 H 0.807 0.5122 -4.4161 0
M  V30 24 H 1.8164 1.3101 -3.2047 0
M  V30 25 H 0.9739 -2.2626 -1.4592 0
M  V30 26 H -0.1975 -3.5589 -1.2138 0
M  V30 27 H 1.5453 -3.5751 0.393 0
M  V30 28 H 1.1839 -2.072 0.8967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 7 9
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01537

>  <SMILES>
COC1=CC(Br)=C(OC)C=C1CCN

$$$$
DB01600
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.0318 0.0 0.0 0
M  V30 2 C -0.4835 -0.6361 0.365 0
M  V30 3 C -1.4511 1.6119 -0.0644 0
M  V30 4 C -0.3354 -2.0752 0.542 0
M  V30 5 C 0.4541 0.3741 0.4699 0
M  V30 6 C -0.0996 1.6626 0.2175 0
M  V30 7 C -2.408 2.7408 -0.3767 0 CFG=2
M  V30 8 O -1.2527 -2.8293 0.8663 0
M  V30 9 C 1.0028 -2.6972 0.3426 0
M  V30 10 C -2.0076 3.445 -1.6628 0
M  V30 11 C -2.4704 3.7481 0.7685 0
M  V30 12 C 1.4131 -3.7041 1.2255 0
M  V30 13 C 1.8289 -2.3308 -0.7281 0
M  V30 14 O -0.9259 3.4378 -2.2272 0
M  V30 15 O -3.0219 4.1751 -2.18 0
M  V30 16 C 2.6565 -4.3152 1.0591 0
M  V30 17 C 3.0719 -2.9455 -0.89 0
M  V30 18 C 3.4859 -3.9323 0.0051 0
M  V30 19 H 1.4955 0.21 0.7211 0
M  V30 20 H 0.4721 2.5838 0.2361 0
M  V30 21 H -3.4125 2.3278 -0.5391 0
M  V30 22 H -1.5076 4.2502 0.9187 0
M  V30 23 H -2.7459 3.2595 1.7095 0
M  V30 24 H -3.2128 4.5272 0.5632 0
M  V30 25 H 0.7638 -4.0146 2.0419 0
M  V30 26 H 1.5106 -1.584 -1.4514 0
M  V30 27 H -2.6384 4.5675 -2.9927 0
M  V30 28 H 2.9746 -5.0947 1.7472 0
M  V30 29 H 3.7144 -2.6626 -1.7204 0
M  V30 30 H 4.4525 -4.4131 -0.1258 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 16 18
M  V30 18 1 5 6
M  V30 19 1 17 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 18 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01600

>  <SMILES>
CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1

$$$$
DB00935
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3141 1.7285 -2.4363 0
M  V30 2 C 0.4621 1.0397 -1.2617 0
M  V30 3 C 1.4363 0.0321 -1.1183 0
M  V30 4 C -0.4092 1.4219 -0.2158 0
M  V30 5 C 1.551 -0.5274 0.1687 0
M  V30 6 C 2.3468 -0.4718 -2.2648 0
M  V30 7 C -0.2587 0.8381 1.0638 0
M  V30 8 C -1.4498 2.4906 -0.4605 0
M  V30 9 C 0.7289 -0.1504 1.2479 0
M  V30 10 C 2.9935 -1.8539 -1.97 0
M  V30 11 C 1.5726 -0.6658 -3.5908 0
M  V30 12 C 3.5059 0.5239 -2.4746 0
M  V30 13 C -1.1606 1.2357 2.2213 0
M  V30 14 C 0.9433 -0.8222 2.5814 0
M  V30 15 C -2.3283 0.2984 2.4345 0
M  V30 16 N -2.8372 0.1128 3.627 0
M  V30 17 N -2.9326 -0.3837 1.4204 0
M  V30 18 C -3.9686 -0.8399 3.4112 0
M  V30 19 C -3.9491 -1.2503 1.932 0
M  V30 20 H 1.2014 1.9278 -2.7699 0
M  V30 21 H 2.2995 -1.2897 0.369 0
M  V30 22 H -1.1157 3.4404 -0.0313 0
M  V30 23 H -1.6506 2.6489 -1.5244 0
M  V30 24 H -2.4113 2.2087 -0.0202 0
M  V30 25 H 2.2343 -2.6086 -1.7336 0
M  V30 26 H 3.5611 -2.2196 -2.8345 0
M  V30 27 H 3.706 -1.8075 -1.1386 0
M  V30 28 H 1.2784 0.2753 -4.0609 0
M  V30 29 H 2.1875 -1.185 -4.3361 0
M  V30 30 H 0.6674 -1.264 -3.4349 0
M  V30 31 H 4.0926 0.6452 -1.5561 0
M  V30 32 H 3.1606 1.5188 -2.7688 0
M  V30 33 H 4.1872 0.1751 -3.2594 0
M  V30 34 H -0.5776 1.2937 3.1481 0
M  V30 35 H -1.5615 2.2461 2.089 0
M  V30 36 H 1.2947 -0.0952 3.3202 0
M  V30 37 H 1.6967 -1.6147 2.5178 0
M  V30 38 H 0.0181 -1.2889 2.9321 0
M  V30 39 H -2.5802 -0.4203 0.4729 0
M  V30 40 H -3.8509 -1.711 4.0638 0
M  V30 41 H -4.91 -0.3418 3.6671 0
M  V30 42 H -3.6649 -2.3003 1.8153 0
M  V30 43 H -4.9155 -1.0792 1.4498 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 7 9
M  V30 20 1 18 19
M  V30 21 1 1 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00935

>  <SMILES>
CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C

$$$$
DB01181
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1433 2.4733 2.6384 0
M  V30 2 C 1.7467 0.7405 2.7346 0
M  V30 3 C 1.376 0.1483 1.3681 0
M  V30 4 N 0.2673 0.7999 0.6675 0
M  V30 5 P 0.3059 0.8689 -0.9675 0 CFG=2
M  V30 6 C -1.0251 0.5944 1.3066 0
M  V30 7 O 1.5658 1.3886 -1.5852 0
M  V30 8 O -0.9549 1.7952 -1.3657 0
M  V30 9 N -0.1267 -0.6152 -1.5333 0
M  V30 10 C -2.0367 1.6196 0.7933 0
M  V30 11 C -2.1909 1.5527 -0.7176 0
M  V30 12 C 0.9281 -1.6217 -1.6711 0
M  V30 13 C 0.358 -2.9494 -2.1667 0
M  V30 14 Cl 1.6432 -4.1738 -2.2936 0
M  V30 15 H 2.6296 0.2288 3.1306 0
M  V30 16 H 0.942 0.6215 3.4651 0
M  V30 17 H 2.275 0.2048 0.7415 0
M  V30 18 H 1.1609 -0.9202 1.4891 0
M  V30 19 H -1.3887 -0.4215 1.112 0
M  V30 20 H -0.9651 0.713 2.393 0
M  V30 21 H -0.5274 -0.4667 -2.4555 0
M  V30 22 H -1.7008 2.6246 1.0796 0
M  V30 23 H -3.0079 1.4491 1.2711 0
M  V30 24 H -2.5856 0.5813 -1.0337 0
M  V30 25 H -2.8989 2.3178 -1.0517 0
M  V30 26 H 1.6895 -1.2602 -2.3719 0
M  V30 27 H 1.4165 -1.778 -0.7047 0
M  V30 28 H -0.0962 -2.8409 -3.1566 0
M  V30 29 H -0.399 -3.3359 -1.4768 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 10 11
M  V30 15 1 2 15
M  V30 16 1 2 16
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01181

>  <SMILES>
ClCCNP1(=O)OCCCN1CCCl

$$$$
DB01473
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5281 -0.3946 -0.0789 0
M  V30 2 C -1.8382 -1.3964 0.0236 0
M  V30 3 O -0.4803 -1.4388 0.1032 0
M  V30 4 C -2.3705 -2.8092 0.0855 0
M  V30 5 C 0.3438 -0.2194 0.052 0 CFG=1
M  V30 6 C -3.8855 -2.8541 -0.0092 0
M  V30 7 C 7.0E-4 0.5892 -1.216 0
M  V30 8 C 0.3448 0.4397 1.4777 0 CFG=1
M  V30 9 C 1.7827 -0.7927 -0.1417 0
M  V30 10 C -0.1142 -0.0878 -2.4524 0
M  V30 11 C -0.1974 1.9765 -1.2359 0
M  V30 12 C 1.5113 1.4313 1.6818 0
M  V30 13 C -0.9713 1.061 1.9606 0
M  V30 14 C 2.8684 0.2628 0.0489 0
M  V30 15 C -0.4035 0.5876 -3.6409 0
M  V30 16 C -0.4874 2.6562 -2.4257 0
M  V30 17 N 2.8387 0.8942 1.3691 0
M  V30 18 C -0.5885 1.9637 -3.627 0
M  V30 19 C 3.3533 0.0226 2.423 0
M  V30 20 H -2.0529 -3.2578 1.0328 0
M  V30 21 H -1.939 -3.3785 -0.7443 0
M  V30 22 H -4.2401 -3.8883 0.0373 0
M  V30 23 H -4.2338 -2.4144 -0.9497 0
M  V30 24 H -4.3477 -2.2963 0.8122 0
M  V30 25 H 0.5125 -0.3837 2.1893 0
M  V30 26 H 1.9424 -1.621 0.5629 0
M  V30 27 H 1.9041 -1.2595 -1.1271 0
M  V30 28 H 0.0164 -1.1676 -2.4988 0
M  V30 29 H -0.1443 2.5762 -0.3358 0
M  V30 30 H 1.3661 2.3319 1.0787 0
M  V30 31 H 1.5075 1.7967 2.7177 0
M  V30 32 H -1.4001 1.7705 1.2518 0
M  V30 33 H -1.716 0.2874 2.1681 0
M  V30 34 H -0.8218 1.5946 2.9065 0
M  V30 35 H 2.7704 1.042 -0.7168 0
M  V30 36 H 3.8526 -0.1886 -0.1279 0
M  V30 37 H -0.4886 0.0358 -4.573 0
M  V30 38 H -0.6405 3.7325 -2.4073 0
M  V30 39 H -0.8182 2.4949 -4.5462 0
M  V30 40 H 2.743 -0.8713 2.5833 0
M  V30 41 H 4.3741 -0.2995 2.1887 0
M  V30 42 H 3.4126 0.5665 3.3725 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 14 17
M  V30 20 1 16 18
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 19 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01473

>  <SMILES>
[H][C@@]1(C)CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

$$$$
DB01619
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.9652 0.08 -1.2013 0
M  V30 2 C -2.0658 -0.3409 -0.1033 0
M  V30 3 C -2.2283 0.2315 -2.472 0
M  V30 4 C -4.0684 -0.8662 -1.3452 0
M  V30 5 C -0.7996 0.4487 -0.083 0
M  V30 6 C -1.1388 1.3256 -2.3876 0
M  V30 7 C -0.3912 1.213 -1.1105 0
M  V30 8 C 0.1519 0.4866 1.0952 0 CFG=1
M  V30 9 C 0.863 1.8439 -0.7412 0
M  V30 10 C 0.6627 -0.8788 1.5117 0
M  V30 11 C 1.2124 1.4243 0.5548 0
M  V30 12 C 1.671 2.717 -1.4473 0
M  V30 13 C 0.3458 -1.3818 2.7838 0
M  V30 14 C 1.4347 -1.6758 0.6497 0
M  V30 15 C 2.3715 1.8758 1.1677 0
M  V30 16 C 2.8438 3.1734 -0.838 0
M  V30 17 C 0.7934 -2.6424 3.1839 0
M  V30 18 C 1.8816 -2.9355 1.0516 0
M  V30 19 C 3.191 2.7561 0.4581 0
M  V30 20 C 1.5612 -3.4181 2.3184 0
M  V30 21 H -1.8145 -1.4054 -0.1932 0
M  V30 22 H -2.5915 -0.1976 0.8479 0
M  V30 23 H -1.7673 -0.7234 -2.7599 0
M  V30 24 H -2.9204 0.5088 -3.2769 0
M  V30 25 H -4.7745 -0.5197 -2.1079 0
M  V30 26 H -4.6317 -0.9461 -0.4089 0
M  V30 27 H -3.7222 -1.8672 -1.6266 0
M  V30 28 H -1.6049 2.3166 -2.4459 0
M  V30 29 H -0.464 1.2222 -3.2446 0
M  V30 30 H -0.3478 0.986 1.9358 0
M  V30 31 H 1.4062 3.0447 -2.4465 0
M  V30 32 H -0.254 -0.793 3.4747 0
M  V30 33 H 1.6939 -1.3153 -0.344 0
M  V30 34 H 2.6395 1.5511 2.1679 0
M  V30 35 H 3.4954 3.8607 -1.3723 0
M  V30 36 H 0.5426 -3.019 4.1723 0
M  V30 37 H 2.4806 -3.5386 0.3745 0
M  V30 38 H 4.108 3.1235 0.9127 0
M  V30 39 H 1.9101 -4.3986 2.6307 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 6 7
M  V30 21 2 9 11
M  V30 22 1 16 19
M  V30 23 1 18 20
M  V30 24 1 2 21
M  V30 25 1 2 22
M  V30 26 1 3 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 14 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 19 38
M  V30 42 1 20 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01619

>  <SMILES>
CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

$$$$
DB01639
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.326 -3.0487 0.3205 0
M  V30 2 O -3.0534 -3.7257 -0.7795 0
M  V30 3 O -2.3536 -1.4495 0.3524 0
M  V30 4 O -2.7978 -3.4552 1.7857 0
M  V30 5 O -0.7637 -3.3873 0.3833 0
M  V30 6 C -1.902 -0.7759 -0.8116 0
M  V30 7 C -0.6937 0.0839 -0.4907 0
M  V30 8 C -0.2306 1.0858 -1.3564 0
M  V30 9 C 0.0046 -0.1216 0.7009 0
M  V30 10 C 0.8965 1.8317 -1.0052 0
M  V30 11 C -0.9292 1.3818 -2.6273 0
M  V30 12 N 1.0768 0.6275 1.0496 0 CHG=1
M  V30 13 O 1.413 2.8124 -1.8102 0
M  V30 14 C 1.5587 1.5935 0.2174 0
M  V30 15 O -1.5669 0.5212 -3.2157 0
M  V30 16 C 1.7111 0.3609 2.361 0
M  V30 17 C 2.752 2.4263 0.6093 0
M  V30 18 H -3.7684 -3.5565 1.8363 0
M  V30 19 H -0.6362 -4.351 0.2713 0
M  V30 20 H -2.7362 -0.1486 -1.1392 0
M  V30 21 H -1.6461 -1.4896 -1.6022 0
M  V30 22 H -0.2945 -0.8903 1.4101 0
M  V30 23 H -0.8322 2.4017 -3.0355 0
M  V30 24 H 1.3035 2.6096 -2.7586 0
M  V30 25 H 1.8118 1.3088 2.8956 0
M  V30 26 H 1.0855 -0.3117 2.9532 0
M  V30 27 H 2.6809 -0.1062 2.1731 0
M  V30 28 H 3.4448 1.8743 1.2493 0
M  V30 29 H 2.416 3.3226 1.1393 0
M  V30 30 H 3.3325 2.7313 -0.2671 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 12 14
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 9 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 16 25
M  V30 26 1 16 26
M  V30 27 1 16 27
M  V30 28 1 17 28
M  V30 29 1 17 29
M  V30 30 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01639

>  <SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1C

$$$$
DB01629
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.0065 -3.8553 0.0802 0
M  V30 2 C 2.0895 -2.5316 -0.1446 0
M  V30 3 C 3.2776 -2.0313 -0.8587 0
M  V30 4 C 1.1472 -1.6781 0.2555 0
M  V30 5 O 4.1739 -2.7646 -1.2572 0
M  V30 6 N 3.3017 -0.6742 -1.0507 0
M  V30 7 N 1.2452 -0.3164 0.0174 0
M  V30 8 C 2.3379 0.218 -0.6586 0
M  V30 9 C 0.2227 0.6281 0.4869 0 CFG=2
M  V30 10 O 2.4454 1.4133 -0.9276 0
M  V30 11 O -0.7444 -0.0387 1.3217 0
M  V30 12 C -0.5612 1.291 -0.6634 0 CFG=2
M  V30 13 C -2.0679 0.4478 0.9691 0 CFG=1
M  V30 14 O 0.0163 2.4884 -1.1862 0
M  V30 15 C -1.8777 1.6178 0.015 0 CFG=1
M  V30 16 C -2.8233 -0.7197 0.3293 0
M  V30 17 O -1.7295 2.8348 0.7603 0
M  V30 18 O -2.9667 -1.7829 1.2703 0
M  V30 19 H 0.279 -2.0501 0.7885 0
M  V30 20 H 4.1014 -0.3012 -1.5399 0
M  V30 21 H 0.7298 1.3893 1.094 0
M  V30 22 H -0.7171 0.5846 -1.487 0
M  V30 23 H -2.5543 0.7453 1.9046 0
M  V30 24 H 0.983 2.3316 -1.282 0
M  V30 25 H -2.7053 1.7659 -0.6845 0
M  V30 26 H -3.8228 -0.4154 0.0054 0
M  V30 27 H -2.2807 -1.1249 -0.5304 0
M  V30 28 H -1.2467 3.4443 0.1623 0
M  V30 29 H -2.149 -1.7992 1.8031 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 13 15
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 9 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 18 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 12 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01629

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

$$$$
DB01255
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 0.1552 -0.9317 0
M  V30 2 C 0.5065 -0.8005 -0.3544 0
M  V30 3 N -0.1651 -1.5586 0.583 0
M  V30 4 C 1.9788 -1.2551 -0.542 0 CFG=1
M  V30 5 C -1.5412 -1.2986 0.9852 0 CFG=2
M  V30 6 N 2.0436 -2.7347 -0.3908 0
M  V30 7 C 2.5603 -0.8382 -1.9001 0
M  V30 8 C -1.587 -0.1724 2.039 0
M  V30 9 C -2.1723 -2.5934 1.4969 0
M  V30 10 C 2.9367 0.6487 -1.9525 0
M  V30 11 C -2.9812 0.3229 2.3417 0
M  V30 12 C 3.5458 1.0149 -3.3101 0
M  V30 13 C -3.6688 1.1091 1.4065 0
M  V30 14 C -3.6082 0.003 3.5533 0
M  V30 15 C 3.8444 2.5077 -3.4627 0
M  V30 16 C -4.9605 1.5628 1.6769 0
M  V30 17 C -4.9005 0.4579 3.8216 0
M  V30 18 N 4.8726 2.9635 -2.5336 0
M  V30 19 C -5.5763 1.2366 2.8837 0
M  V30 20 H 0.3562 -2.3471 0.9612 0
M  V30 21 H 2.5602 -0.8138 0.2758 0
M  V30 22 H -2.0855 -0.9821 0.0865 0
M  V30 23 H 1.5338 -3.1535 -1.172 0
M  V30 24 H 3.0133 -3.0287 -0.5142 0
M  V30 25 H 1.8461 -1.0663 -2.7017 0
M  V30 26 H 3.4674 -1.4213 -2.1066 0
M  V30 27 H -1.0973 -0.5082 2.9629 0
M  V30 28 H -0.9937 0.687 1.6987 0
M  V30 29 H -1.6709 -2.947 2.4048 0
M  V30 30 H -2.0875 -3.3865 0.7455 0
M  V30 31 H -3.2353 -2.4615 1.7203 0
M  V30 32 H 3.6533 0.8622 -1.151 0
M  V30 33 H 2.0569 1.2751 -1.774 0
M  V30 34 H 4.4644 0.4363 -3.4703 0
M  V30 35 H 2.8489 0.7235 -4.1059 0
M  V30 36 H -3.1973 1.3742 0.4616 0
M  V30 37 H -3.0954 -0.6034 4.2961 0
M  V30 38 H 2.9307 3.0944 -3.316 0
M  V30 39 H 4.1915 2.6957 -4.4846 0
M  V30 40 H -5.4847 2.1723 0.9455 0
M  V30 41 H -5.3801 0.2053 4.7637 0
M  V30 42 H 5.0607 3.9511 -2.7046 0
M  V30 43 H 4.5171 2.9128 -1.5796 0
M  V30 44 H -6.5819 1.5911 3.094 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 19
M  V30 20 1 3 20
M  V30 21 1 4 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 8 28
M  V30 29 1 9 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 10 33
M  V30 34 1 12 34
M  V30 35 1 12 35
M  V30 36 1 13 36
M  V30 37 1 14 37
M  V30 38 1 15 38
M  V30 39 1 15 39
M  V30 40 1 16 40
M  V30 41 1 17 41
M  V30 42 1 18 42
M  V30 43 1 18 43
M  V30 44 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01255

>  <SMILES>
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN

$$$$
DB01444
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.1623 3.0882 -0.8119 0
M  V30 2 C 1.0932 1.9059 0.0389 0
M  V30 3 C 1.2782 4.3329 -0.4648 0
M  V30 4 C 0.6776 0.5293 0.1082 0
M  V30 5 C 2.2503 2.4828 0.5407 0
M  V30 6 C 2.3522 3.8763 0.2615 0
M  V30 7 C 1.5462 -0.5372 -0.2906 0
M  V30 8 C -0.5669 0.2516 0.5582 0
M  V30 9 S 2.4824 -1.3947 0.8752 0
M  V30 10 C 1.8048 -1.0064 -1.5672 0
M  V30 11 C -1.238 -1.0994 0.6962 0 CFG=2
M  V30 12 C 3.1857 -2.3932 -0.32 0
M  V30 13 C 2.7414 -2.0798 -1.5838 0
M  V30 14 N -2.4696 -1.2544 -0.1063 0
M  V30 15 C -1.5021 -1.3883 2.1816 0
M  V30 16 C -3.5413 -0.3087 0.1925 0
M  V30 17 C -2.1843 -1.2719 -1.5414 0
M  V30 18 H 1.0965 5.339 -0.8168 0
M  V30 19 H 2.9946 1.9232 1.095 0
M  V30 20 H 3.1745 4.5077 0.5745 0
M  V30 21 H -1.1878 1.0821 0.8909 0
M  V30 22 H 1.3338 -0.5947 -2.452 0
M  V30 23 H -0.5612 -1.8982 0.3722 0
M  V30 24 H 3.8956 -3.1585 -0.0384 0
M  V30 25 H 3.0739 -2.5924 -2.4778 0
M  V30 26 H -0.5571 -1.4549 2.7332 0
M  V30 27 H -2.103 -0.6081 2.6613 0
M  V30 28 H -2.0208 -2.3454 2.3076 0
M  V30 29 H -3.2814 0.7227 -0.0682 0
M  V30 30 H -3.8279 -0.3405 1.2478 0
M  V30 31 H -4.4448 -0.5737 -0.3693 0
M  V30 32 H -1.8225 -0.3055 -1.9095 0
M  V30 33 H -1.438 -2.0371 -1.782 0
M  V30 34 H -3.0859 -1.5335 -2.107 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 5 6
M  V30 18 2 12 13
M  V30 19 1 3 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 8 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01444

>  <SMILES>
CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C

$$$$
DB01651
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8006 0.5604 4.0885 0
M  V30 2 C 1.354 0.0227 3.1407 0
M  V30 3 O 1.9511 -1.18 3.3129 0
M  V30 4 C 1.425 0.5478 1.6638 0 CFG=1
M  V30 5 O 1.0817 -0.4487 0.6941 0
M  V30 6 O 0.7053 1.757 1.4354 0
M  V30 7 C 2.8933 0.8982 1.4029 0
M  V30 8 C -0.3231 -0.7453 0.7031 0 CFG=2
M  V30 9 C -0.712 1.5863 1.4332 0
M  V30 10 C -0.5903 -1.785 -0.3815 0 CFG=2
M  V30 11 C -1.1451 0.5141 0.4343 0 CFG=1
M  V30 12 O 0.2937 -2.9074 -0.2202 0
M  V30 13 C -0.4189 -1.2087 -1.7885 0 CFG=1
M  V30 14 O -0.9026 1.018 -0.885 0
M  V30 15 O -0.8661 -2.2041 -2.7276 0
M  V30 16 C -1.226 0.098 -1.9275 0 CFG=1
M  V30 17 O -0.907 0.6865 -3.1933 0
M  V30 18 C -1.7463 1.789 -3.5005 0
M  V30 19 H 1.8301 -1.3788 4.2653 0
M  V30 20 H 3.2511 1.6609 2.1038 0
M  V30 21 H 3.0186 1.3007 0.3906 0
M  V30 22 H 3.5408 0.0181 1.4823 0
M  V30 23 H -0.5714 -1.1803 1.6792 0
M  V30 24 H -1.148 2.5537 1.1623 0
M  V30 25 H -1.0527 1.3403 2.4443 0
M  V30 26 H -1.6084 -2.1792 -0.2741 0
M  V30 27 H -2.2195 0.321 0.5377 0
M  V30 28 H 1.1748 -2.5246 -0.029 0
M  V30 29 H 0.6403 -1.0263 -2.0066 0
M  V30 30 H -0.3799 -3.0183 -2.4935 0
M  V30 31 H -2.301 -0.1259 -1.9073 0
M  V30 32 H -1.4692 2.1652 -4.4892 0
M  V30 33 H -1.612 2.5971 -2.7753 0
M  V30 34 H -2.7955 1.4792 -3.5301 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 19 1 14 16
M  V30 20 1 3 19
M  V30 21 1 7 20
M  V30 22 1 7 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 8 10 11 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01651

>  <SMILES>
[H][C@@]12CO[C@](C)(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](OC)O2)C(O)=O

$$$$
DB01581
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.161 -2.3373 0.8055 0
M  V30 2 O 0.7441 -3.6369 0.5312 0
M  V30 3 O -1.0354 -2.2394 1.6151 0
M  V30 4 N 1.3788 -1.4271 1.4717 0
M  V30 5 C -0.1288 -1.5773 -0.7727 0
M  V30 6 C 1.023 -0.2353 2.0891 0
M  V30 7 C -1.3215 -0.8943 -1.0137 0
M  V30 8 C 0.8288 -1.7071 -1.7805 0
M  V30 9 N 0.1818 0.5922 1.468 0
M  V30 10 N 1.7686 0.0472 3.1608 0
M  V30 11 C -1.5455 -0.3239 -2.2697 0
M  V30 12 C 0.5917 -1.1326 -3.0322 0
M  V30 13 C -0.0025 1.7977 2.0421 0
M  V30 14 C 1.5565 1.2598 3.7022 0
M  V30 15 C -0.6008 -0.4503 -3.2928 0
M  V30 16 C 0.673 2.1802 3.1845 0
M  V30 17 C -0.9716 2.7323 1.384 0
M  V30 18 N -0.8126 0.1483 -4.5215 0
M  V30 19 H 2.0507 -1.9682 2.0018 0
M  V30 20 H -2.0697 -0.7895 -0.2316 0
M  V30 21 H 1.7542 -2.2482 -1.5999 0
M  V30 22 H -2.4699 0.2203 -2.4433 0
M  V30 23 H 1.3474 -1.2272 -3.8074 0
M  V30 24 H 2.1405 1.4815 4.591 0
M  V30 25 H 0.5287 3.1485 3.6457 0
M  V30 26 H -0.459 3.6448 1.0641 0
M  V30 27 H -1.7752 2.9955 2.079 0
M  V30 28 H -1.4235 2.268 0.5015 0
M  V30 29 H -0.1668 -0.0101 -5.2824 0
M  V30 30 H -1.7063 0.569 -4.7347 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 12 15
M  V30 19 1 14 16
M  V30 20 1 4 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 14 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 18 29
M  V30 31 1 18 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01581

>  <SMILES>
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1

$$$$
DB01647
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1288 -2.9182 4.7355 0
M  V30 2 C -1.6489 -2.6603 3.6466 0
M  V30 3 O -0.7044 -1.7044 3.4167 0
M  V30 4 N -1.9875 -3.2692 2.4754 0
M  V30 5 C -0.2375 -1.8207 2.0515 0 CFG=1
M  V30 6 C -1.3425 -2.639 1.3762 0
M  V30 7 C -0.0457 -0.4522 1.4081 0
M  V30 8 C 1.0947 -2.583 2.0964 0
M  V30 9 C 0.2206 -0.341 0.0292 0
M  V30 10 C -0.1113 0.7249 2.1651 0
M  V30 11 C 0.4031 0.9087 -0.5784 0
M  V30 12 C 0.0697 1.9764 1.5685 0
M  V30 13 O 0.6643 1.0921 -1.9134 0
M  V30 14 C 0.3255 2.0794 0.1993 0
M  V30 15 C 0.72 -0.055 -2.7555 0
M  V30 16 O 0.5143 3.2633 -0.4695 0
M  V30 17 C 0.9972 0.3976 -4.1877 0
M  V30 18 C 0.4451 4.4642 0.2857 0
M  V30 19 C -0.1232 1.2614 -4.7497 0
M  V30 20 H -2.7172 -3.9684 2.4444 0
M  V30 21 H -2.0938 -2.0158 0.8784 0
M  V30 22 H -0.9752 -3.3875 0.6683 0
M  V30 23 H 1.4934 -2.7748 1.0947 0
M  V30 24 H 1.8465 -2.0166 2.6592 0
M  V30 25 H 0.985 -3.5451 2.61 0
M  V30 26 H 0.2893 -1.2495 -0.5601 0
M  V30 27 H -0.3043 0.6859 3.2365 0
M  V30 28 H 0.0051 2.8519 2.2062 0
M  V30 29 H -0.2308 -0.6004 -2.7229 0
M  V30 30 H 1.5361 -0.7128 -2.4339 0
M  V30 31 H 1.9284 0.9755 -4.2161 0
M  V30 32 H 1.1302 -0.482 -4.8269 0
M  V30 33 H -0.5478 4.5965 0.728 0
M  V30 34 H 0.6171 5.3002 -0.399 0
M  V30 35 H 1.2278 4.4957 1.0508 0
M  V30 36 H 0.0992 1.5412 -5.7843 0
M  V30 37 H -1.0753 0.7213 -4.7414 0
M  V30 38 H -0.2452 2.1826 -4.1711 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 1 12 14
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01647

>  <SMILES>
CCCOC1=CC(=CC=C1OC)[C@]1(C)CNC(=O)O1

$$$$
DB01580
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4789 -0.6224 0.5446 0
M  V30 2 C 1.5604 -1.2147 1.7778 0
M  V30 3 C 2.6362 -0.6689 -0.2841 0
M  V30 4 C 0.4326 -1.0828 2.6043 0
M  V30 5 C 2.6615 -1.9279 2.2593 0
M  V30 6 C 2.3208 0.1058 -1.5281 0
M  V30 7 O -0.6674 -0.3653 2.2067 0
M  V30 8 C 0.4179 -1.6102 3.8959 0
M  V30 9 C 2.6394 -2.4783 3.5463 0
M  V30 10 C 2.3744 -0.3861 -2.7728 0
M  V30 11 C -1.4772 -1.1332 1.3111 0
M  V30 12 C 1.5223 -2.3164 4.3647 0
M  V30 13 C -2.4025 -0.2021 0.5184 0 CFG=2
M  V30 14 O -3.2375 -0.9885 -0.3517 0
M  V30 15 C -1.6058 0.8259 -0.3173 0
M  V30 16 N -2.5337 1.6787 -1.0744 0
M  V30 17 C -1.935 2.4899 -2.1372 0
M  V30 18 C -1.5062 1.6495 -3.3414 0
M  V30 19 C -0.7903 3.3762 -1.6451 0
M  V30 20 H 2.8844 -1.708 -0.5303 0
M  V30 21 H 3.4852 -0.1891 0.2169 0
M  V30 22 H 3.5571 -2.0729 1.6647 0
M  V30 23 H 2.0305 1.1436 -1.3809 0
M  V30 24 H -0.4517 -1.4684 4.531 0
M  V30 25 H 3.5024 -3.0286 3.914 0
M  V30 26 H 2.6564 -1.4155 -2.9706 0
M  V30 27 H 2.13 0.2396 -3.6261 0
M  V30 28 H -0.8839 -1.7357 0.6103 0
M  V30 29 H -2.0858 -1.8363 1.8944 0
M  V30 30 H 1.5146 -2.7347 5.3679 0
M  V30 31 H -3.06 0.3326 1.2143 0
M  V30 32 H -2.6661 -1.3393 -1.0566 0
M  V30 33 H -0.9532 0.2769 -1.0038 0
M  V30 34 H -0.9851 1.4419 0.341 0
M  V30 35 H -3.2877 1.0971 -1.4467 0
M  V30 36 H -2.7291 3.1623 -2.4853 0
M  V30 37 H -2.3319 1.024 -3.6979 0
M  V30 38 H -0.6593 0.9967 -3.1094 0
M  V30 39 H -1.2039 2.2987 -4.1706 0
M  V30 40 H 0.0865 2.7903 -1.352 0
M  V30 41 H -1.1032 3.9792 -0.7857 0
M  V30 42 H -0.476 4.0669 -2.4353 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 9 12
M  V30 20 1 3 20
M  V30 21 1 3 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 18 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01580

>  <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

$$$$
DB01534
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.5322 -3.8411 -3.1047 0
M  V30 2 C -0.9924 -3.0907 -2.542 0
M  V30 3 Cl 0.0522 -4.3809 -1.8605 0
M  V30 4 Cl -0.173 -2.3982 -3.9909 0
M  V30 5 C -1.2946 -1.9568 -1.498 0 CFG=2
M  V30 6 O -0.0811 -1.3333 -1.0607 0
M  V30 7 O -1.9859 -2.4632 -0.3507 0
M  V30 8 C -0.247 -0.031 -0.4798 0 CFG=1
M  V30 9 C 0.9122 0.1299 0.5211 0
M  V30 10 C -0.2303 1.0069 -1.5984 0
M  V30 11 C 0.9456 1.4194 1.3642 0
M  V30 12 O 1.2157 2.5417 0.5245 0
M  V30 13 C -0.3782 1.6892 2.0802 0
M  V30 14 C 2.0771 1.3319 2.3964 0
M  V30 15 H -1.9458 -1.2161 -1.9796 0
M  V30 16 H -2.5596 -1.7522 -0.0235 0
M  V30 17 H -1.2011 0.0104 0.0558 0
M  V30 18 H 0.888 -0.7369 1.1965 0
M  V30 19 H 1.8559 0.0367 -0.0349 0
M  V30 20 H -0.4686 2.0068 -1.2271 0
M  V30 21 H -0.96 0.7644 -2.3773 0
M  V30 22 H 0.7482 1.0348 -2.0898 0
M  V30 23 H 2.1069 2.4307 0.1488 0
M  V30 24 H -0.2978 2.573 2.7242 0
M  V30 25 H -0.6816 0.8393 2.7001 0
M  V30 26 H -1.1809 1.9125 1.3694 0
M  V30 27 H 2.1674 2.2692 2.9577 0
M  V30 28 H 3.0437 1.1727 1.9049 0
M  V30 29 H 1.9127 0.5157 3.1075 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 5 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 10 20
M  V30 20 1 10 21
M  V30 21 1 10 22
M  V30 22 1 12 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 13 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01534

>  <SMILES>
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl

$$$$
DB00890
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6282 -5.1131 -0.7067 0
M  V30 2 C -0.1203 -3.8516 -0.6062 0
M  V30 3 C -0.5628 -2.9014 -1.5193 0
M  V30 4 C 0.8077 -3.5212 0.3769 0
M  V30 5 C -0.0693 -1.5976 -1.4538 0
M  V30 6 C 1.3012 -2.2161 0.4431 0
M  V30 7 C 0.8703 -1.2485 -0.4747 0
M  V30 8 C 1.3871 0.135 -0.3865 0
M  V30 9 C 0.7573 1.1038 0.532 0
M  V30 10 C 2.4204 0.5142 -1.1702 0
M  V30 11 C -0.6944 1.3751 0.4437 0
M  V30 12 C 1.498 1.727 1.4748 0
M  V30 13 C 3.1848 -0.3147 -2.1556 0
M  V30 14 C -1.6003 0.6814 1.2572 0
M  V30 15 C -1.1758 2.3141 -0.4787 0
M  V30 16 C 1.0464 2.7329 2.4884 0
M  V30 17 C -2.9693 0.9328 1.1559 0
M  V30 18 C -2.5462 2.5661 -0.5795 0
M  V30 19 C -3.4306 1.8724 0.2411 0
M  V30 20 O -4.7757 2.0869 0.1754 0
M  V30 21 H -0.2439 -5.6578 -8.0E-4 0
M  V30 22 H -1.2928 -3.1719 -2.2765 0
M  V30 23 H 1.155 -4.2566 1.0949 0
M  V30 24 H -0.4247 -0.8535 -2.1621 0
M  V30 25 H 2.0233 -1.9529 1.2123 0
M  V30 26 H 2.7658 1.5456 -1.1077 0
M  V30 27 H 2.5596 1.4908 1.5385 0
M  V30 28 H 2.8734 -1.3613 -2.1882 0
M  V30 29 H 3.0661 0.1051 -3.1593 0
M  V30 30 H 4.2494 -0.2936 -1.9019 0
M  V30 31 H -1.2426 -0.0612 1.9659 0
M  V30 32 H -0.482 2.8511 -1.1208 0
M  V30 33 H 1.6381 3.6478 2.3832 0
M  V30 34 H 1.2081 2.3376 3.496 0
M  V30 35 H -0.0069 3.0085 2.3987 0
M  V30 36 H -3.6718 0.394 1.7847 0
M  V30 37 H -2.8993 3.2984 -1.2979 0
M  V30 38 H -4.9494 2.7507 -0.5114 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 6 7
M  V30 21 1 18 19
M  V30 22 1 1 21
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 10 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 20 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00890

>  <SMILES>
[H]\C(C)=C(/C(=C(\[H])C)/C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1

$$$$
DB01297
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.7045 -0.6221 2.1011 0
M  V30 2 C 6.153 -1.6421 2.4966 0
M  V30 3 N 4.8254 -1.9948 2.3288 0
M  V30 4 C 6.9215 -2.6958 3.254 0
M  V30 5 C 3.8175 -1.256 1.6762 0
M  V30 6 C 4.0086 0.0098 1.1259 0
M  V30 7 C 2.5483 -1.8413 1.5882 0
M  V30 8 C 2.949 0.6749 0.4974 0
M  V30 9 C 1.4882 -1.175 0.9585 0
M  V30 10 C 1.6859 0.089 0.4084 0
M  V30 11 O 0.7454 0.8485 -0.2286 0
M  V30 12 C -0.5585 0.2752 -0.3882 0
M  V30 13 C -1.4224 1.2966 -1.1376 0 CFG=2
M  V30 14 O -1.5538 2.4843 -0.3344 0
M  V30 15 C -2.826 0.7301 -1.4225 0
M  V30 16 N -3.6135 1.7109 -2.181 0
M  V30 17 C -5.045 1.4164 -2.3077 0
M  V30 18 C -5.8012 1.5925 -0.9891 0
M  V30 19 C -5.3239 0.0451 -2.9242 0
M  V30 20 H 4.5436 -2.8884 2.7112 0
M  V30 21 H 6.453 -2.8727 4.2264 0
M  V30 22 H 7.9501 -2.3605 3.4137 0
M  V30 23 H 6.9355 -3.6265 2.6799 0
M  V30 24 H 4.9688 0.5144 1.1673 0
M  V30 25 H 2.3613 -2.8265 2.0077 0
M  V30 26 H 3.1192 1.6619 0.0734 0
M  V30 27 H 0.5256 -1.6732 0.9199 0
M  V30 28 H -0.4921 -0.6521 -0.9688 0
M  V30 29 H -0.9923 0.0839 0.6008 0
M  V30 30 H -0.9273 1.5934 -2.0703 0
M  V30 31 H -0.6413 2.7487 -0.1092 0
M  V30 32 H -3.3121 0.5107 -0.4658 0
M  V30 33 H -2.733 -0.1996 -1.9933 0
M  V30 34 H -3.4888 2.6189 -1.7211 0
M  V30 35 H -5.4433 2.1646 -3.0045 0
M  V30 36 H -5.6053 2.5778 -0.5518 0
M  V30 37 H -5.529 0.8309 -0.2516 0
M  V30 38 H -6.8814 1.5168 -1.1569 0
M  V30 39 H -5.0412 -0.7724 -2.2527 0
M  V30 40 H -4.7793 -0.0793 -3.8665 0
M  V30 41 H -6.3917 -0.0638 -3.1442 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 9 10
M  V30 20 1 3 20
M  V30 21 1 4 21
M  V30 22 1 4 22
M  V30 23 1 4 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 18 36
M  V30 37 1 18 37
M  V30 38 1 18 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01297

>  <SMILES>
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

$$$$
DB01176
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.4762 1.1909 -0.238 0
M  V30 2 C -0.2122 -0.1384 -0.2651 0
M  V30 3 C -0.3233 2.1927 0.5211 0
M  V30 4 C 1.8109 1.1274 0.3999 0
M  V30 5 C -1.5517 -0.1052 -1.0248 0
M  V30 6 C 0.6581 -1.2688 -0.8366 0
M  V30 7 C -0.0356 2.31 2.0463 0
M  V30 8 C 1.8202 0.7683 1.9096 0
M  V30 9 C -2.6342 -0.8721 -0.5591 0
M  V30 10 C -1.7237 0.6479 -2.1994 0
M  V30 11 C 1.2591 -1.1706 -2.1033 0
M  V30 12 C 0.8561 -2.4443 -0.0915 0
M  V30 13 N 0.5663 1.097 2.6137 0
M  V30 14 C -3.8535 -0.8736 -1.2396 0
M  V30 15 C -2.9437 0.6455 -2.8781 0
M  V30 16 C 2.0387 -2.2134 -2.6066 0
M  V30 17 C 1.6366 -3.486 -0.5967 0
M  V30 18 C 0.7757 1.2122 4.0519 0
M  V30 19 C -4.008 -0.1141 -2.3974 0
M  V30 20 C 2.2271 -3.37 -1.8532 0
M  V30 21 H -0.4561 -0.411 0.7698 0
M  V30 22 H -1.3992 2.0417 0.379 0
M  V30 23 H -0.1173 3.1736 0.0724 0
M  V30 24 H 2.2642 2.123 0.2878 0
M  V30 25 H 2.4937 0.4637 -0.1411 0
M  V30 26 H -0.9817 2.5316 2.5553 0
M  V30 27 H 0.629 3.1684 2.2147 0
M  V30 28 H 1.9936 -0.3085 2.0197 0
M  V30 29 H 2.6754 1.283 2.3669 0
M  V30 30 H -2.5294 -1.4769 0.3388 0
M  V30 31 H -0.9016 1.2464 -2.5857 0
M  V30 32 H 1.125 -0.2708 -2.6992 0
M  V30 33 H 0.401 -2.5535 0.8904 0
M  V30 34 H -4.6813 -1.4714 -0.8676 0
M  V30 35 H -3.0605 1.2354 -3.783 0
M  V30 36 H 2.4965 -2.1213 -3.5877 0
M  V30 37 H 1.7805 -4.3895 -0.0102 0
M  V30 38 H 1.193 0.2827 4.4547 0
M  V30 39 H -0.1769 1.3796 4.5664 0
M  V30 40 H 1.4532 2.0347 4.3079 0
M  V30 41 H -4.9563 -0.1176 -2.9278 0
M  V30 42 H 2.832 -4.1821 -2.2471 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 8 13
M  V30 21 1 15 19
M  V30 22 1 17 20
M  V30 23 1 2 21
M  V30 24 1 3 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01176

>  <SMILES>
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01151
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.316 -0.079 -0.3951 0
M  V30 2 C 0.4006 -0.1211 -1.8083 0
M  V30 3 C 1.1682 0.6611 0.4533 0
M  V30 4 C -0.6296 -1.0034 0.2743 0
M  V30 5 C 0.6952 1.0049 -2.6093 0
M  V30 6 C 0.2433 -1.3606 -2.4743 0
M  V30 7 C 1.2527 2.0573 0.3405 0
M  V30 8 C 1.9402 0.0249 1.4399 0
M  V30 9 C -1.4643 -0.3076 1.3596 0
M  V30 10 C 0.809 0.8521 -4.013 0
M  V30 11 C 0.9273 2.4143 -2.1011 0
M  V30 12 C 0.3458 -1.491 -3.8615 0
M  V30 13 C 2.0866 2.7891 1.2016 0
M  V30 14 C 0.4308 2.7597 -0.7033 0
M  V30 15 C 2.7699 0.7552 2.2936 0
M  V30 16 C -2.6459 -1.1529 1.8455 0
M  V30 17 C 0.628 -0.379 -4.6344 0
M  V30 18 C 2.8414 2.1386 2.175 0
M  V30 19 N -2.2121 -2.3802 2.5156 0
M  V30 20 C -3.349 -3.0865 3.0947 0
M  V30 21 H -0.0883 -1.8651 0.6825 0
M  V30 22 H -1.3505 -1.4007 -0.4514 0
M  V30 23 H 0.0769 -2.2715 -1.9049 0
M  V30 24 H 1.9138 -1.0563 1.5398 0
M  V30 25 H -1.8624 0.634 0.9602 0
M  V30 26 H -0.8381 -0.0405 2.2192 0
M  V30 27 H 1.0454 1.7156 -4.633 0
M  V30 28 H 2.003 2.6243 -2.1747 0
M  V30 29 H 0.4207 3.1039 -2.7903 0
M  V30 30 H 0.2231 -2.4648 -4.3268 0
M  V30 31 H 2.1509 3.871 1.1163 0
M  V30 32 H -0.6303 2.5101 -0.5794 0
M  V30 33 H 0.5046 3.8453 -0.5613 0
M  V30 34 H 3.3603 0.2405 3.0464 0
M  V30 35 H -3.3005 -1.3943 0.9992 0
M  V30 36 H -3.2275 -0.5395 2.545 0
M  V30 37 H 0.7209 -0.4669 -5.7129 0
M  V30 38 H 3.4859 2.7103 2.8371 0
M  V30 39 H -1.7479 -2.9994 1.8532 0
M  V30 40 H -4.0738 -3.3767 2.3271 0
M  V30 41 H -3.8519 -2.4756 3.8513 0
M  V30 42 H -2.9979 -3.9978 3.5887 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 11 14
M  V30 21 1 12 17
M  V30 22 1 15 18
M  V30 23 1 4 21
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01151

>  <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

$$$$
DB01659
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.7179 4.4797 1.9979 0
M  V30 2 C -2.2572 3.3708 2.2316 0
M  V30 3 O -1.8754 3.0425 3.4813 0
M  V30 4 C -2.0016 2.2664 1.2076 0 CFG=1
M  V30 5 N -3.164 2.1891 0.286 0
M  V30 6 C -0.6845 2.608 0.4959 0
M  V30 7 C -0.1988 1.5003 -0.4001 0
M  V30 8 N 0.2257 0.3703 0.2089 0
M  V30 9 C -0.1922 1.6454 -1.7764 0
M  V30 10 C 0.6778 -0.6817 -0.5222 0
M  V30 11 C 0.2647 0.5854 -2.5478 0
M  V30 12 C 1.1201 -1.8649 0.0991 0
M  V30 13 C 0.7058 -0.5932 -1.9335 0
M  V30 14 N 1.1104 -1.9945 1.4513 0
M  V30 15 C 1.5814 -2.9349 -0.7065 0
M  V30 16 C 1.1652 -1.6601 -2.7113 0
M  V30 17 C 1.5395 -3.1424 2.0159 0
M  V30 18 C 1.6013 -2.8266 -2.1 0
M  V30 19 C 2.021 -4.1135 -0.0868 0
M  V30 20 C 2.0008 -4.222 1.2958 0
M  V30 21 H -2.116 3.8252 4.0184 0
M  V30 22 H -1.9351 1.3089 1.7368 0
M  V30 23 H -3.2942 3.0978 -0.1596 0
M  V30 24 H -2.9603 1.513 -0.4481 0
M  V30 25 H -0.788 3.5416 -0.0733 0
M  V30 26 H 0.1002 2.8047 1.2389 0
M  V30 27 H -0.5324 2.5608 -2.2491 0
M  V30 28 H 0.2754 0.6866 -3.6305 0
M  V30 29 H 1.1867 -1.5907 -3.7967 0
M  V30 30 H 1.4981 -3.1642 3.1011 0
M  V30 31 H 1.9558 -3.6486 -2.718 0
M  V30 32 H 2.3806 -4.9526 -0.6772 0
M  V30 33 H 2.335 -5.1232 1.7963 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 11 13
M  V30 21 1 16 18
M  V30 22 2 19 20
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 6 26
M  V30 29 1 9 27
M  V30 30 1 11 28
M  V30 31 1 16 29
M  V30 32 1 17 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01659

>  <SMILES>
N[C@@H](CC1=CC=C2C=CC3=C(N=CC=C3)C2=N1)C(O)=O

$$$$
DB01171
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.9352 3.1246 -0.16 0
M  V30 2 C -4.4075 2.5494 -0.7023 0
M  V30 3 C -3.4611 2.1183 0.2267 0
M  V30 4 C -4.1209 2.5237 -2.0654 0
M  V30 5 C -2.2169 1.6496 -0.2091 0
M  V30 6 C -2.8786 2.0566 -2.5031 0
M  V30 7 C -1.924 1.6061 -1.5795 0
M  V30 8 C -0.6148 1.1222 -2.1029 0
M  V30 9 O -0.2117 1.502 -3.1968 0
M  V30 10 N 0.0761 0.2341 -1.3147 0
M  V30 11 C 1.3851 -0.2693 -1.6861 0
M  V30 12 C 1.7605 -1.5082 -0.8535 0
M  V30 13 N 1.4999 -1.3439 0.5961 0
M  V30 14 C 1.671 -2.6428 1.289 0
M  V30 15 C 2.4299 -0.3648 1.2074 0
M  V30 16 C 1.4816 -2.4994 2.8071 0
M  V30 17 C 2.2288 -0.2741 2.7296 0
M  V30 18 O 2.4057 -1.551 3.3549 0
M  V30 19 H -3.6821 2.1522 1.2908 0
M  V30 20 H -4.8536 2.8665 -2.7914 0
M  V30 21 H -1.4855 1.3497 0.5353 0
M  V30 22 H -2.6555 2.0421 -3.5688 0
M  V30 23 H -0.2827 -0.0946 -0.4271 0
M  V30 24 H 2.1049 0.5423 -1.5356 0
M  V30 25 H 1.3847 -0.5182 -2.7531 0
M  V30 26 H 1.1382 -2.3363 -1.2185 0
M  V30 27 H 2.8049 -1.7829 -1.0474 0
M  V30 28 H 0.9383 -3.3652 0.9113 0
M  V30 29 H 2.675 -3.0413 1.0921 0
M  V30 30 H 3.4677 -0.6591 1.0038 0
M  V30 31 H 2.2694 0.6318 0.7835 0
M  V30 32 H 1.6663 -3.4613 3.296 0
M  V30 33 H 0.4579 -2.1918 3.0534 0
M  V30 34 H 2.9673 0.4097 3.16 0
M  V30 35 H 1.2328 0.1143 2.9755 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 19 1 17 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 12 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01171

>  <SMILES>
[H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1

$$$$
DB00953
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.0027 -4.6651 1.1054 0
M  V30 2 N -2.6105 -3.5344 0.4822 0
M  V30 3 C -4.3298 -4.5868 0.9745 0
M  V30 4 C -3.6827 -2.8457 0.0034 0
M  V30 5 C -1.2046 -3.2079 0.3294 0
M  V30 6 N -4.7875 -3.4906 0.3005 0
M  V30 7 C -0.8349 -1.9513 1.0783 0
M  V30 8 C -0.4486 -0.7964 0.373 0
M  V30 9 C -0.8717 -1.9245 2.4791 0
M  V30 10 C -0.1094 0.3791 1.0758 0
M  V30 11 C -0.5401 -0.7713 3.1973 0
M  V30 12 C -0.1646 0.3613 2.4682 0
M  V30 13 C 0.313 1.6886 0.678 0
M  V30 14 N 0.2036 1.6127 2.9036 0
M  V30 15 C 0.4955 2.4186 1.8365 0
M  V30 16 C 0.5178 2.1775 -0.7246 0
M  V30 17 C 1.9089 1.8066 -1.2687 0
M  V30 18 N 2.09 2.1232 -2.7007 0
M  V30 19 C 3.3434 1.5362 -3.184 0
M  V30 20 C 2.0984 3.5674 -2.9442 0
M  V30 21 H -4.9825 -5.3504 1.3776 0
M  V30 22 H -3.6039 -1.9108 -0.5337 0
M  V30 23 H -0.6075 -4.0523 0.6925 0
M  V30 24 H -1.0171 -3.1087 -0.7458 0
M  V30 25 H -0.4073 -0.7946 -0.7131 0
M  V30 26 H -1.171 -2.8148 3.0329 0
M  V30 27 H -0.5785 -0.763 4.2819 0
M  V30 28 H 0.2488 1.8907 3.8742 0
M  V30 29 H 0.8053 3.4438 1.9907 0
M  V30 30 H 0.3788 3.265 -0.7395 0
M  V30 31 H -0.2606 1.7528 -1.3708 0
M  V30 32 H 2.6876 2.2901 -0.6629 0
M  V30 33 H 2.0413 0.7244 -1.1343 0
M  V30 34 H 3.3317 0.4473 -3.062 0
M  V30 35 H 4.2174 1.9345 -2.6559 0
M  V30 36 H 3.4702 1.7269 -4.2556 0
M  V30 37 H 2.8738 4.0804 -2.3639 0
M  V30 38 H 1.1292 4.0155 -2.7044 0
M  V30 39 H 2.2714 3.7768 -4.0061 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 4 6
M  V30 21 1 11 12
M  V30 22 1 14 15
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 11 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 17 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00953

>  <SMILES>
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

$$$$
DB01173
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6285 0.2356 0.6285 0
M  V30 2 C 0.6746 0.5563 0.1095 0 CFG=2
M  V30 3 C -1.6621 0.4039 -0.3475 0
M  V30 4 C 1.3389 -0.6632 -0.5359 0
M  V30 5 C 1.4762 1.1476 1.2606 0
M  V30 6 C -2.9976 -0.0254 0.2772 0
M  V30 7 C 2.3476 -0.5331 -1.5196 0
M  V30 8 C 0.9572 -1.9609 -0.1352 0
M  V30 9 C 1.9144 2.4815 1.2049 0
M  V30 10 C 1.7773 0.3944 2.4071 0
M  V30 11 N -4.1667 0.1808 -0.5993 0
M  V30 12 C 2.9313 -1.6894 -2.0677 0
M  V30 13 C 2.8401 0.8079 -1.9929 0
M  V30 14 C 1.5438 -3.0967 -0.6921 0
M  V30 15 C 2.6476 3.0375 2.2556 0
M  V30 16 C 2.5106 0.9513 3.4568 0
M  V30 17 C -5.4008 -0.0042 0.1697 0
M  V30 18 C -4.1568 -0.7365 -1.7408 0
M  V30 19 C 2.5306 -2.9604 -1.6594 0
M  V30 20 C 2.9474 2.2715 3.3796 0
M  V30 21 H 0.5467 1.331 -0.6567 0
M  V30 22 H -1.4299 -0.2048 -1.227 0
M  V30 23 H -1.7116 1.4585 -0.6428 0
M  V30 24 H -2.9288 -1.0704 0.6088 0
M  V30 25 H -3.1228 0.5653 1.1951 0
M  V30 26 H 0.1917 -2.0918 0.6279 0
M  V30 27 H 1.6858 3.1 0.3402 0
M  V30 28 H 1.4339 -0.6338 2.4896 0
M  V30 29 H 3.7126 -1.6058 -2.8205 0
M  V30 30 H 3.56 0.7044 -2.8121 0
M  V30 31 H 2.0113 1.4127 -2.3728 0
M  V30 32 H 3.3449 1.3369 -1.1799 0
M  V30 33 H 1.2319 -4.0848 -0.3653 0
M  V30 34 H 2.9818 4.07 2.198 0
M  V30 35 H 2.7363 0.3534 4.3357 0
M  V30 36 H -5.4518 0.7136 0.9961 0
M  V30 37 H -5.4824 -1.0156 0.5841 0
M  V30 38 H -6.2785 0.1836 -0.4588 0
M  V30 39 H -4.1294 -1.7865 -1.4279 0
M  V30 40 H -3.3008 -0.5456 -2.3952 0
M  V30 41 H -5.0487 -0.5876 -2.3604 0
M  V30 42 H 2.9941 -3.8422 -2.0931 0
M  V30 43 H 3.5164 2.7044 4.1979 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 2 15 20
M  V30 20 1 14 19
M  V30 21 1 16 20
M  V30 22 1 2 21
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01173

>  <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

$$$$
DB01097
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.646 -2.5916 -3.7271 0
M  V30 2 C -3.9031 -1.4751 -2.9917 0
M  V30 3 F -4.9535 -1.7907 -2.1843 0
M  V30 4 F -4.3767 -0.5491 -3.872 0
M  V30 5 C -2.6891 -0.9985 -2.232 0
M  V30 6 C -2.4367 -1.4498 -0.9296 0
M  V30 7 C -1.7691 -0.1264 -2.8291 0
M  V30 8 C -1.3003 -1.0241 -0.2315 0
M  V30 9 C -0.6341 0.2976 -2.13 0
M  V30 10 C -0.3965 -0.1395 -0.8217 0
M  V30 11 N 0.7781 0.3174 -0.1883 0
M  V30 12 C 1.0532 0.2841 1.1687 0
M  V30 13 O 0.276 -0.1028 2.0342 0
M  V30 14 C 2.3709 0.7851 1.5255 0
M  V30 15 C 2.8142 1.0379 2.81 0
M  V30 16 C 3.4965 1.1119 0.7353 0
M  V30 17 O 4.0949 1.4943 2.7735 0
M  V30 18 C 2.2031 0.9204 4.1496 0
M  V30 19 N 4.5283 1.5446 1.4614 0
M  V30 20 H -3.126 -2.1404 -0.4445 0
M  V30 21 H -1.9346 0.2307 -3.8449 0
M  V30 22 H -1.145 -1.4132 0.771 0
M  V30 23 H 0.0526 0.9806 -2.624 0
M  V30 24 H 1.4463 0.7723 -0.7926 0
M  V30 25 H 3.6264 1.053 -0.3353 0
M  V30 26 H 2.8778 1.2886 4.9289 0
M  V30 27 H 1.9685 -0.1247 4.3728 0
M  V30 28 H 1.2786 1.5034 4.2029 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 9 10
M  V30 20 1 17 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 11 24
M  V30 26 1 16 25
M  V30 27 1 18 26
M  V30 28 1 18 27
M  V30 29 1 18 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01097

>  <SMILES>
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F

$$$$
DB01645
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4017 -1.4467 1.2055 0
M  V30 2 C 0.1056 -0.3163 0.8385 0
M  V30 3 C -0.1012 0.8105 1.7861 0
M  V30 4 C -0.0603 -0.0062 -0.6133 0
M  V30 5 C -0.4245 2.0649 1.2579 0
M  V30 6 C 0.0131 0.6752 3.1778 0
M  V30 7 C 0.0832 -1.0332 -1.6629 0
M  V30 8 C -0.3832 1.2519 -0.9442 0
M  V30 9 O -0.564 2.304 -0.0863 0
M  V30 10 C -0.6293 3.1682 2.0928 0
M  V30 11 O 0.3226 -0.5271 3.7465 0
M  V30 12 C -0.1905 1.7749 4.0166 0
M  V30 13 C -0.6326 -2.2362 -1.582 0
M  V30 14 C 0.933 -0.828 -2.7631 0
M  V30 15 C -0.5096 3.0109 3.4669 0
M  V30 16 C -0.5126 -3.2048 -2.5814 0
M  V30 17 C 1.0555 -1.7976 -3.7633 0
M  V30 18 O -0.6996 4.0544 4.3229 0
M  V30 19 C 0.3278 -2.9781 -3.6633 0
M  V30 20 O 0.416 -3.95 -4.615 0
M  V30 21 H -0.551 1.5839 -1.9621 0
M  V30 22 H -0.8792 4.1297 1.6553 0
M  V30 23 H 0.3713 -0.4433 4.7119 0
M  V30 24 H -0.1055 1.685 5.0956 0
M  V30 25 H -1.2842 -2.4349 -0.733 0
M  V30 26 H 1.5182 0.0852 -2.845 0
M  V30 27 H -1.068 -4.1354 -2.5077 0
M  V30 28 H 1.7207 -1.6154 -4.601 0
M  V30 29 H -0.9182 4.8518 3.8116 0
M  V30 30 H 1.0728 -3.6783 -5.2763 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 8 9
M  V30 21 1 12 15
M  V30 22 1 17 19
M  V30 23 1 8 21
M  V30 24 1 10 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 16 27
M  V30 30 1 17 28
M  V30 31 1 18 29
M  V30 32 1 20 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01645

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

$$$$
DB01124
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.0994 1.1117 -0.8734 0
M  V30 2 O -4.2997 1.2911 -0.0792 0
M  V30 3 O -3.0718 1.5142 -2.2612 0
M  V30 4 N -1.9078 1.9075 -0.0338 0
M  V30 5 C -2.6316 -0.5943 -0.7435 0
M  V30 6 C -0.573 1.9441 -0.3912 0
M  V30 7 C -1.9032 -1.194 -1.7724 0
M  V30 8 C -3.0433 -1.3408 0.3639 0
M  V30 9 O -0.1122 1.3601 -1.3571 0
M  V30 10 N 0.1717 2.6903 0.4749 0
M  V30 11 C -1.5617 -2.5441 -1.6788 0
M  V30 12 C -2.7007 -2.6914 0.4504 0
M  V30 13 C 1.6 2.8573 0.3086 0
M  V30 14 C -1.9665 -3.3049 -0.5736 0
M  V30 15 C 2.3744 1.7015 0.9374 0
M  V30 16 C -1.5708 -4.7482 -0.4633 0
M  V30 17 C 3.8819 1.8953 0.7857 0
M  V30 18 C 4.6569 0.7467 1.4112 0
M  V30 19 H -2.2498 2.3563 0.8031 0
M  V30 20 H -1.5862 -0.6151 -2.638 0
M  V30 21 H -3.6311 -0.8845 1.1568 0
M  V30 22 H -0.2822 3.151 1.2468 0
M  V30 23 H -0.9784 -2.9988 -2.4768 0
M  V30 24 H -3.0165 -3.2666 1.3183 0
M  V30 25 H 1.8697 3.8047 0.7873 0
M  V30 26 H 1.8296 2.9381 -0.7597 0
M  V30 27 H 2.0743 0.755 0.4709 0
M  V30 28 H 2.115 1.6219 2.0007 0
M  V30 29 H -2.3184 -5.3162 0.1001 0
M  V30 30 H -1.4926 -5.2085 -1.4538 0
M  V30 31 H -0.605 -4.833 0.0441 0
M  V30 32 H 4.1427 1.9688 -0.2763 0
M  V30 33 H 4.1863 2.8353 1.2607 0
M  V30 34 H 5.733 0.9058 1.2913 0
M  V30 35 H 4.4426 0.6658 2.4817 0
M  V30 36 H 4.3991 -0.2051 0.9361 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 12 14
M  V30 19 1 4 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 17 32
M  V30 33 1 17 33
M  V30 34 1 18 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01124

>  <SMILES>
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

$$$$
DB01161
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.2337 -0.7879 -0.1575 0
M  V30 2 C -2.5709 -2.3231 0.2818 0
M  V30 3 C -1.2749 -2.7189 -0.0593 0
M  V30 4 C -3.4079 -3.2114 0.9706 0
M  V30 5 C -0.325 -1.8515 -0.7784 0
M  V30 6 C -0.8386 -4.0115 0.2577 0
M  V30 7 C -2.9687 -4.492 1.3181 0
M  V30 8 O 0.3095 -2.2158 -1.754 0
M  V30 9 O -0.2075 -0.672 -0.1259 0
M  V30 10 C -1.6834 -4.8879 0.9437 0
M  V30 11 N -3.8078 -5.3687 1.9782 0
M  V30 12 C 0.7105 0.2518 -0.735 0
M  V30 13 C 0.6547 1.5688 0.055 0
M  V30 14 N 1.5085 2.6349 -0.5137 0
M  V30 15 C 2.9236 2.4057 -0.1613 0
M  V30 16 C 1.0613 3.9623 -0.0468 0
M  V30 17 C 3.8764 3.15 -1.0926 0
M  V30 18 C -0.1819 4.4432 -0.7902 0
M  V30 19 H -4.4179 -2.9024 1.2295 0
M  V30 20 H 0.159 -4.3392 -0.0285 0
M  V30 21 H -1.327 -5.8876 1.181 0
M  V30 22 H -3.481 -6.2827 2.2621 0
M  V30 23 H -4.7259 -5.0766 2.2861 0
M  V30 24 H 0.4126 0.4294 -1.7756 0
M  V30 25 H 1.7136 -0.1855 -0.711 0
M  V30 26 H -0.3983 1.8745 0.0612 0
M  V30 27 H 0.9008 1.3854 1.11 0
M  V30 28 H 3.1212 2.6801 0.8827 0
M  V30 29 H 3.1759 1.344 -0.255 0
M  V30 30 H 0.8804 3.9614 1.0356 0
M  V30 31 H 1.8342 4.7165 -0.2299 0
M  V30 32 H 4.9106 2.8683 -0.8676 0
M  V30 33 H 3.8032 4.2357 -0.9841 0
M  V30 34 H 3.6813 2.894 -2.1395 0
M  V30 35 H -0.4183 5.4704 -0.4921 0
M  V30 36 H -1.0613 3.8303 -0.5742 0
M  V30 37 H -0.017 4.44 -1.873 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 10
M  V30 19 1 4 19
M  V30 20 1 6 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 17 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 37 1 18 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01161

>  <SMILES>
CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1

$$$$
DB01531
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7818 -1.9439 -0.8906 0
M  V30 2 C 0.835 -1.2478 -1.6095 0
M  V30 3 C 1.8859 -1.1703 0.3515 0 CFG=2
M  V30 4 C 0.5995 -1.2975 -2.9644 0
M  V30 5 C 0.123 -0.3719 -0.8106 0
M  V30 6 C 0.4951 -0.5645 0.6235 0 CFG=2
M  V30 7 C 3.019 -0.1356 0.1846 0
M  V30 8 O 1.2892 -2.171 -3.7469 0
M  V30 9 C -0.3368 -0.4088 -3.508 0
M  V30 10 C -0.7631 0.5616 -1.3131 0
M  V30 11 C 0.4173 0.7731 1.3669 0 CFG=2
M  V30 12 C -0.5034 -1.5792 1.2357 0
M  V30 13 C 2.8965 1.0569 1.1266 0
M  V30 14 C -0.9991 0.5326 -2.6886 0
M  V30 15 C -1.2964 1.6144 -0.3794 0
M  V30 16 C -1.0384 1.3025 1.142 0 CFG=1
M  V30 17 C 1.5383 1.7436 0.9747 0
M  V30 18 C -1.4948 -0.9212 2.2029 0
M  V30 19 N -2.0135 0.3836 1.7899 0
M  V30 20 C -3.3354 0.298 1.1908 0
M  V30 21 H 2.169 -1.8623 1.1539 0
M  V30 22 H 3.9823 -0.6365 0.3416 0
M  V30 23 H 3.0574 0.231 -0.8494 0
M  V30 24 H 0.9921 -2.0705 -4.6643 0
M  V30 25 H -0.5427 -0.4062 -4.5746 0
M  V30 26 H 0.5691 0.5962 2.442 0
M  V30 27 H 0.041 -2.3449 1.8027 0
M  V30 28 H -1.0686 -2.1163 0.4624 0
M  V30 29 H 3.6946 1.7755 0.908 0
M  V30 30 H 3.0373 0.728 2.1633 0
M  V30 31 H -1.681 1.2481 -3.1425 0
M  V30 32 H -0.7793 2.5532 -0.6195 0
M  V30 33 H -2.3534 1.8048 -0.588 0
M  V30 34 H -1.14 2.2574 1.6742 0
M  V30 35 H 1.5 2.6257 1.6249 0
M  V30 36 H 1.4309 2.1062 -0.0528 0
M  V30 37 H -0.9943 -0.7846 3.171 0
M  V30 38 H -2.3059 -1.6275 2.4232 0
M  V30 39 H -3.324 -0.2308 0.2321 0
M  V30 40 H -3.7681 1.2944 1.0504 0
M  V30 41 H -4.0271 -0.2318 1.8561 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 5 6
M  V30 21 1 10 14
M  V30 22 1 13 17
M  V30 23 1 15 16
M  V30 24 1 18 19
M  V30 25 1 3 21
M  V30 26 1 7 22
M  V30 27 1 7 23
M  V30 28 1 8 24
M  V30 29 1 9 25
M  V30 30 1 11 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 13 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 17 36
M  V30 41 1 18 37
M  V30 42 1 18 38
M  V30 43 1 20 39
M  V30 44 1 20 40
M  V30 45 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 11 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01531

>  <SMILES>
[H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=CC=C(O)C(O1)=C5[C@@]23CCN4C

$$$$
DB01443
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0498 -3.7185 -4.3662 0
M  V30 2 C -1.1687 -3.1389 -3.2871 0
M  V30 3 C -0.2697 -3.4436 -2.1069 0
M  V30 4 C -2.3054 -2.1809 -3.0248 0
M  V30 5 C 0.1622 -2.1633 -1.4337 0
M  V30 6 C -1.7744 -0.8973 -2.4004 0
M  V30 7 C 1.4503 -1.9565 -1.1038 0
M  V30 8 C -0.9366 -1.1523 -1.1279 0 CFG=2
M  V30 9 C 1.9349 -0.7672 -0.3316 0
M  V30 10 C -0.3888 0.1949 -0.5667 0 CFG=2
M  V30 11 C 0.7925 -0.0593 0.4107 0 CFG=2
M  V30 12 C -1.5131 1.0597 0.0616 0
M  V30 13 C 1.2362 1.2778 1.002 0 CFG=1
M  V30 14 C -1.0042 2.3143 0.7943 0
M  V30 15 C 0.0978 1.9593 1.7877 0 CFG=2
M  V30 16 C 2.4296 1.3301 1.9485 0
M  V30 17 C 0.8935 3.1163 2.3647 0
M  V30 18 C -0.4612 1.1696 2.9854 0
M  V30 19 C 2.367 2.7659 2.4914 0
M  V30 20 O 0.4137 4.1875 2.7111 0
M  V30 21 H -0.831 -4.0681 -1.4033 0
M  V30 22 H 0.5894 -4.0209 -2.4658 0
M  V30 23 H -3.0265 -2.6731 -2.3635 0
M  V30 24 H -2.8091 -1.9546 -3.9704 0
M  V30 25 H -2.628 -0.2499 -2.1731 0
M  V30 26 H -1.1616 -0.3683 -3.1428 0
M  V30 27 H 2.2065 -2.6956 -1.3628 0
M  V30 28 H -1.586 -1.6083 -0.3674 0
M  V30 29 H 2.682 -1.1041 0.3967 0
M  V30 30 H 2.4421 -0.0823 -1.0215 0
M  V30 31 H 0.013 0.7763 -1.4112 0
M  V30 32 H 0.4546 -0.7251 1.2156 0
M  V30 33 H -2.212 1.3853 -0.7169 0
M  V30 34 H -2.0979 0.4475 0.7586 0
M  V30 35 H 1.5081 1.9244 0.1494 0
M  V30 36 H -0.6311 3.0369 0.0568 0
M  V30 37 H -1.8406 2.8093 1.3027 0
M  V30 38 H 2.3364 0.5984 2.7583 0
M  V30 39 H 3.3797 1.1431 1.4386 0
M  V30 40 H -0.908 0.2155 2.6939 0
M  V30 41 H 0.304 0.9569 3.7396 0
M  V30 42 H -1.2397 1.7526 3.4926 0
M  V30 43 H 2.9475 3.4491 1.8649 0
M  V30 44 H 2.6946 2.8172 3.5319 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 6 8
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 24 1 3 21
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 10 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01443

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)CC3=CC[C@@]21[H]

$$$$
DB01434
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.1752 -2.2616 0.565 0
M  V30 2 C -4.0491 -1.809 0.7539 0
M  V30 3 C -2.8645 -2.6215 0.3839 0
M  V30 4 C -3.815 -0.406 1.262 0
M  V30 5 C -1.6216 -2.1725 0.624 0
M  V30 6 C -2.5539 -0.3577 2.1088 0
M  V30 7 C -1.3151 -0.8819 1.365 0 CFG=2
M  V30 8 C -0.4063 -2.8725 0.0774 0
M  V30 9 C -0.6632 0.0903 0.3464 0 CFG=2
M  V30 10 C 0.3309 -1.9333 -0.8821 0
M  V30 11 C 0.6378 -0.5715 -0.2305 0 CFG=1
M  V30 12 C -0.3891 1.4997 0.9248 0
M  V30 13 C 1.2764 0.4131 -1.209 0 CFG=1
M  V30 14 C 0.4147 2.4133 -0.0193 0
M  V30 15 C 1.6859 1.7241 -0.5054 0 CFG=2
M  V30 16 C 2.5156 0.0098 -1.9991 0
M  V30 17 C 2.4127 2.3767 -1.6674 0
M  V30 18 C 2.7139 1.5872 0.6328 0
M  V30 19 C 2.9599 1.3373 -2.6316 0
M  V30 20 O 2.5664 3.583 -1.8034 0
M  V30 21 H -3.0713 -3.5403 -0.1526 0
M  V30 22 H -4.6738 -0.1105 1.8744 0
M  V30 23 H -3.7505 0.2725 0.4054 0
M  V30 24 H -2.3971 0.6521 2.4985 0
M  V30 25 H -2.7122 -0.9923 2.9928 0
M  V30 26 H -0.5692 -1.1032 2.1421 0
M  V30 27 H -0.6746 -3.7942 -0.4518 0
M  V30 28 H 0.252 -3.1608 0.9055 0
M  V30 29 H -1.3634 0.2309 -0.4914 0
M  V30 30 H 1.262 -2.4154 -1.2017 0
M  V30 31 H -0.2758 -1.783 -1.7846 0
M  V30 32 H 1.3308 -0.7664 0.5976 0
M  V30 33 H -1.3385 2.0033 1.1395 0
M  V30 34 H 0.1366 1.407 1.8823 0
M  V30 35 H 0.5081 0.646 -1.9668 0
M  V30 36 H 0.6541 3.3531 0.4931 0
M  V30 37 H -0.2149 2.6905 -0.8749 0
M  V30 38 H 3.2964 -0.3974 -1.3479 0
M  V30 39 H 2.2995 -0.7383 -2.768 0
M  V30 40 H 2.9697 2.5763 1.0322 0
M  V30 41 H 2.3455 0.9862 1.4681 0
M  V30 42 H 3.6545 1.1394 0.2953 0
M  V30 43 H 2.4929 1.4828 -3.6098 0
M  V30 44 H 4.0474 1.4039 -2.7048 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 6 7
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 24 1 3 21
M  V30 25 1 4 22
M  V30 26 1 4 23
M  V30 27 1 6 24
M  V30 28 1 6 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01434

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

$$$$
DB01423
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.989 -3.3821 1.6487 0
M  V30 2 C -0.0818 -2.1249 2.3855 0
M  V30 3 C -1.0693 -4.287 3.094 0
M  V30 4 C 0.3852 -0.9253 1.6987 0
M  V30 5 C 0.1477 -2.4184 3.7225 0
M  V30 6 C -0.4199 -3.6593 4.1304 0
M  V30 7 S -0.067 -0.7309 0.0052 0
M  V30 8 O 1.0533 -0.0569 2.2509 0
M  V30 9 C 1.238 0.4386 -0.5296 0 CFG=2
M  V30 10 C 0.8043 1.0631 -1.8595 0
M  V30 11 C 2.5721 -0.2864 -0.6733 0
M  V30 12 O 1.3746 0.8585 -2.9277 0
M  V30 13 N -0.2755 1.9123 -1.7602 0
M  V30 14 C -0.8158 2.5902 -2.9254 0
M  V30 15 C -1.9971 3.4505 -2.5233 0
M  V30 16 O -2.4681 3.5509 -1.3995 0
M  V30 17 O -2.526 4.135 -3.5557 0
M  V30 18 H -1.5881 -5.236 3.1146 0
M  V30 19 H 0.705 -1.7593 4.3801 0
M  V30 20 H -0.3541 -4.0687 5.1313 0
M  V30 21 H 1.3335 1.2576 0.1921 0
M  V30 22 H 2.9167 -0.6992 0.2803 0
M  V30 23 H 2.5173 -1.1033 -1.4021 0
M  V30 24 H 3.3447 0.4064 -1.0258 0
M  V30 25 H -0.7574 2.0285 -0.8727 0
M  V30 26 H -1.1388 1.8346 -3.6472 0
M  V30 27 H -0.03 3.2182 -3.3549 0
M  V30 28 H -3.2704 4.6372 -3.1617 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 5 6
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 17 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01423

>  <SMILES>
CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

$$$$
DB01178
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.9898 2.2431 -1.2457 0
M  V30 2 C -3.5125 1.4833 -0.8014 0
M  V30 3 C -3.4919 0.1206 -0.519 0
M  V30 4 C -2.3423 2.2323 -0.7273 0
M  V30 5 C -2.2912 -0.4984 -0.1598 0
M  V30 6 C -1.1413 1.6135 -0.3695 0
M  V30 7 C -1.0956 0.2388 -0.0782 0
M  V30 8 C 0.1971 -0.469 0.3038 0 CFG=2
M  V30 9 S 0.7183 0.1243 1.9615 0
M  V30 10 N 1.2626 -0.509 -0.7231 0
M  V30 11 O 0.6463 1.5706 2.0587 0
M  V30 12 O 0.0959 -0.7204 2.966 0
M  V30 13 C 2.448 -0.2825 1.944 0
M  V30 14 C 2.5001 -1.0639 -0.4193 0
M  V30 15 C 0.9498 -0.2184 -2.1161 0
M  V30 16 C 2.7234 -1.4535 1.0291 0
M  V30 17 O 3.3793 -1.2579 -1.2539 0
M  V30 18 H -4.4064 -0.4646 -0.5729 0
M  V30 19 H -2.3559 3.2982 -0.9406 0
M  V30 20 H -2.3049 -1.565 0.0597 0
M  V30 21 H -0.2405 2.2241 -0.3132 0
M  V30 22 H -0.037 -1.5283 0.4824 0
M  V30 23 H 2.9905 0.6081 1.6093 0
M  V30 24 H 2.7429 -0.5055 2.9736 0
M  V30 25 H 0.7078 0.841 -2.2227 0
M  V30 26 H 0.104 -0.8366 -2.4303 0
M  V30 27 H 1.7935 -0.4349 -2.7768 0
M  V30 28 H 3.7696 -1.7606 1.1393 0
M  V30 29 H 2.0978 -2.3201 1.2679 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 6 7
M  V30 18 1 14 16
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 8 22
M  V30 24 1 13 23
M  V30 25 1 13 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01178

>  <SMILES>
CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O

$$$$
DB01484
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.7137 4.2884 1.1104 0
M  V30 2 C 0.2013 2.5229 0.6172 0
M  V30 3 C -0.3357 1.631 1.554 0
M  V30 4 C 0.3822 2.1463 -0.7189 0
M  V30 5 O -0.4763 2.0862 2.8379 0
M  V30 6 C -0.6909 0.3501 1.1232 0
M  V30 7 C 0.0274 0.865 -1.1447 0
M  V30 8 C -0.9826 1.1821 3.8107 0
M  V30 9 C -0.5118 -0.0464 -0.2179 0
M  V30 10 O 0.1685 0.405 -2.4281 0
M  V30 11 C -0.9099 -1.454 -0.6253 0
M  V30 12 C 0.6647 1.3144 -3.4034 0
M  V30 13 C 0.2047 -2.5256 -0.5513 0 CFG=1
M  V30 14 N 1.3652 -2.2211 -1.3965 0
M  V30 15 C 0.681 -2.7899 0.8767 0
M  V30 16 H 0.8031 2.8725 -1.4061 0
M  V30 17 H -1.114 -0.3716 1.8155 0
M  V30 18 H -2.0071 0.8789 3.5714 0
M  V30 19 H -1.0069 1.7046 4.7719 0
M  V30 20 H -0.3266 0.3124 3.9216 0
M  V30 21 H -1.7535 -1.7765 6.0E-4 0
M  V30 22 H -1.3216 -1.4293 -1.6432 0
M  V30 23 H 0.002 2.1795 -3.511 0
M  V30 24 H 0.6883 0.7919 -4.3645 0
M  V30 25 H 1.6883 1.6237 -3.1679 0
M  V30 26 H -0.2283 -3.4604 -0.9283 0
M  V30 27 H 1.0266 -1.8958 -2.305 0
M  V30 28 H 1.8471 -1.407 -1.0108 0
M  V30 29 H 1.2048 -1.9277 1.3032 0
M  V30 30 H -0.1649 -3.0313 1.5293 0
M  V30 31 H 1.371 -3.641 0.9035 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 7 9
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01484

>  <SMILES>
COC1=CC(Br)=C(OC)C=C1CC(C)N

$$$$
DB01441
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8589 0.3122 4.2223 0
M  V30 2 C -0.8266 1.2256 3.2015 0
M  V30 3 C -0.4764 0.7744 5.5109 0
M  V30 4 C -1.1843 0.7051 1.9505 0
M  V30 5 C -0.4801 2.5706 3.3196 0
M  V30 6 C -1.1904 1.5338 0.8094 0
M  V30 7 C -0.4804 3.4198 2.2048 0
M  V30 8 C -0.8394 2.8736 0.9679 0
M  V30 9 C -1.4896 1.3272 -0.5766 0
M  V30 10 N -0.9237 3.4629 -0.2708 0
M  V30 11 C -1.3244 2.5475 -1.2051 0
M  V30 12 C -1.9139 0.0446 -1.2279 0
M  V30 13 C -0.8206 -0.605 -2.1028 0
M  V30 14 N 0.4044 -1.0193 -1.3963 0
M  V30 15 C 1.6152 -1.0727 -2.2369 0
M  V30 16 C 0.2174 -2.1415 -0.4583 0
M  V30 17 C 1.4293 -1.6443 -3.6495 0
M  V30 18 C 2.212 0.3393 -2.3225 0
M  V30 19 C 0.2017 -3.5313 -1.1007 0
M  V30 20 C 1.261 -2.0886 0.6673 0
M  V30 21 H 0.5608 1.1254 5.5135 0
M  V30 22 H -0.5427 -0.071 6.2024 0
M  V30 23 H -1.1589 1.5517 5.8702 0
M  V30 24 H -1.451 -0.3431 1.8625 0
M  V30 25 H -0.2 3.0018 4.2752 0
M  V30 26 H -0.2088 4.4654 2.3048 0
M  V30 27 H -0.7195 4.4342 -0.4576 0
M  V30 28 H -1.4476 2.8357 -2.2402 0
M  V30 29 H -2.7762 0.2628 -1.8727 0
M  V30 30 H -2.2881 -0.6593 -0.4777 0
M  V30 31 H -1.2569 -1.4605 -2.6327 0
M  V30 32 H -0.5706 0.1343 -2.8737 0
M  V30 33 H 2.3817 -1.6837 -1.7478 0
M  V30 34 H -0.7454 -2.0218 0.0488 0
M  V30 35 H 0.9718 -2.6371 -3.6299 0
M  V30 36 H 2.4022 -1.7453 -4.1438 0
M  V30 37 H 0.8131 -0.9979 -4.2827 0
M  V30 38 H 3.1704 0.3186 -2.8528 0
M  V30 39 H 1.5542 1.0352 -2.8536 0
M  V30 40 H 2.3992 0.7458 -1.322 0
M  V30 41 H -0.5557 -3.5995 -1.8877 0
M  V30 42 H -0.0417 -4.292 -0.3503 0
M  V30 43 H 1.1732 -3.7981 -1.5284 0
M  V30 44 H 1.0013 -2.8017 1.4579 0
M  V30 45 H 2.2675 -2.3403 0.3198 0
M  V30 46 H 1.2966 -1.0936 1.1241 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 7 8
M  V30 21 1 10 11
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 7 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01441

>  <SMILES>
COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1

$$$$
DB01114
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.5851 1.673 -0.5574 0
M  V30 2 C 3.923 1.3388 -0.263 0
M  V30 3 C 3.4953 1.0454 1.0298 0
M  V30 4 C 3.0139 1.3649 -1.3168 0
M  V30 5 C 2.1462 0.7744 1.2718 0
M  V30 6 C 1.6653 1.0938 -1.0758 0
M  V30 7 C 1.215 0.7931 0.2204 0
M  V30 8 C -0.2566 0.4942 0.4932 0 CFG=1
M  V30 9 C -1.1369 1.7107 0.2022 0
M  V30 10 C -0.7578 -0.7756 -0.2409 0
M  V30 11 N -1.7792 1.7726 -0.9922 0
M  V30 12 C -1.2251 2.7404 1.1411 0
M  V30 13 C -0.0546 -2.0517 0.2504 0
M  V30 14 C -2.5303 2.8667 -1.2449 0
M  V30 15 C -2.0067 3.8558 0.8524 0
M  V30 16 N -0.4895 -3.2687 -0.46 0
M  V30 17 C -2.675 3.9226 -0.3628 0
M  V30 18 C -1.8777 -3.6232 -0.1595 0
M  V30 19 C 0.3909 -4.3892 -0.1183 0
M  V30 20 H 4.2056 1.026 1.8519 0
M  V30 21 H 3.3434 1.596 -2.326 0
M  V30 22 H 1.8303 0.5461 2.2874 0
M  V30 23 H 0.9614 1.1244 -1.907 0
M  V30 24 H -0.3744 0.2872 1.5672 0
M  V30 25 H -1.8371 -0.8643 -0.0658 0
M  V30 26 H -0.6226 -0.6802 -1.326 0
M  V30 27 H -0.6878 2.6829 2.0823 0
M  V30 28 H 1.0226 -1.9286 0.0863 0
M  V30 29 H -0.2006 -2.1653 1.3327 0
M  V30 30 H -3.0284 2.8716 -2.2101 0
M  V30 31 H -2.088 4.6683 1.5687 0
M  V30 32 H -3.2895 4.7779 -0.6191 0
M  V30 33 H -2.5728 -2.864 -0.5304 0
M  V30 34 H -2.0464 -3.7572 0.915 0
M  V30 35 H -2.1552 -4.5544 -0.667 0
M  V30 36 H 0.3629 -4.6247 0.9517 0
M  V30 37 H 1.4269 -4.1656 -0.3965 0
M  V30 38 H 0.1072 -5.2877 -0.6777 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 6 7
M  V30 20 1 15 17
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01114

>  <SMILES>
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

$$$$
DB00981
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8206 3.0886 -1.7414 0
M  V30 2 C -0.7284 3.4326 -2.1713 0
M  V30 3 O 0.4186 2.6562 -2.2266 0
M  V30 4 N -0.456 4.6706 -2.6841 0
M  V30 5 C 0.3097 1.357 -1.7111 0
M  V30 6 C -1.4593 5.6944 -2.7722 0
M  V30 7 C 0.0155 1.1374 -0.3671 0
M  V30 8 C 0.5929 0.2966 -2.5798 0
M  V30 9 C -0.0207 -0.178 0.0743 0
M  V30 10 C 0.5551 -1.02 -2.1096 0
M  V30 11 C 0.2504 -1.2553 -0.778 0
M  V30 12 C -0.38 -0.6975 1.4384 0 CFG=1
M  V30 13 N 0.1851 -2.4686 -0.1253 0
M  V30 14 C -0.1505 -2.2493 1.2825 0 CFG=1
M  V30 15 C 0.5867 -0.2796 2.54 0
M  V30 16 C -1.8349 -0.3724 1.7989 0
M  V30 17 C 0.0309 -3.7471 -0.7668 0
M  V30 18 N 0.7542 -2.655 2.3888 0
M  V30 19 C 0.7305 -1.5501 3.3576 0
M  V30 20 C 2.1163 -2.8949 1.9121 0
M  V30 21 H 0.4818 4.8313 -3.0227 0
M  V30 22 H -1.9404 5.8237 -1.7989 0
M  V30 23 H -2.2087 5.3958 -3.5102 0
M  V30 24 H -0.9834 6.6276 -3.0811 0
M  V30 25 H -0.1966 1.9611 0.3045 0
M  V30 26 H 0.8421 0.4935 -3.6179 0
M  V30 27 H 0.7769 -1.8391 -2.7841 0
M  V30 28 H -1.1028 -2.7627 1.476 0
M  V30 29 H 1.5611 0.0218 2.1356 0
M  V30 30 H 0.2124 0.5528 3.1452 0
M  V30 31 H -2.5268 -0.7301 1.0273 0
M  V30 32 H -1.9865 0.7085 1.8977 0
M  V30 33 H -2.1262 -0.8369 2.7471 0
M  V30 34 H -0.9264 -3.8021 -1.2953 0
M  V30 35 H 0.839 -3.9285 -1.4828 0
M  V30 36 H 0.0561 -4.56 -0.0335 0
M  V30 37 H 1.6097 -1.5254 4.011 0
M  V30 38 H -0.1417 -1.6765 4.0109 0
M  V30 39 H 2.5529 -2.0345 1.3931 0
M  V30 40 H 2.7714 -3.1484 2.7537 0
M  V30 41 H 2.1458 -3.7593 1.2406 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 10 11
M  V30 21 1 13 14
M  V30 22 1 18 19
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 6 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 10 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00981

>  <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C

$$$$
DB01552
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8932 -2.288 -0.3941 0
M  V30 2 C -1.9686 -1.3086 -1.1181 0
M  V30 3 O -1.0882 -0.2775 -1.1753 0
M  V30 4 C -3.0801 -1.0503 -2.1088 0
M  V30 5 C 0.1186 -0.1845 -0.3403 0 CFG=1
M  V30 6 C -4.1201 -2.1568 -2.1038 0
M  V30 7 C 0.8375 1.0424 -0.9646 0
M  V30 8 C -0.3055 -0.1226 1.1667 0 CFG=1
M  V30 9 C 1.034 -1.4153 -0.5507 0
M  V30 10 C 0.962 1.1079 -2.3735 0
M  V30 11 C 1.4068 2.0981 -0.2392 0
M  V30 12 C 0.889 -0.277 2.1318 0
M  V30 13 C -1.2364 1.0656 1.5068 0
M  V30 14 C 2.2083 -1.4124 0.4249 0
M  V30 15 C 1.6111 2.1663 -3.0148 0
M  V30 16 C 2.0584 3.1614 -0.8787 0
M  V30 17 N 1.7236 -1.4408 1.8073 0
M  V30 18 C -1.9094 0.9362 2.8686 0
M  V30 19 C 2.1608 3.1961 -2.2642 0
M  V30 20 C 2.8412 -1.555 2.7445 0
M  V30 21 H -2.6411 -0.9697 -3.1087 0
M  V30 22 H -3.5608 -0.1008 -1.8501 0
M  V30 23 H -4.9103 -1.9407 -2.8293 0
M  V30 24 H -4.581 -2.2587 -1.1156 0
M  V30 25 H -3.6701 -3.1205 -2.3643 0
M  V30 26 H -0.9221 -1.0121 1.3534 0
M  V30 27 H 0.4759 -2.3473 -0.4091 0
M  V30 28 H 1.4072 -1.4731 -1.5803 0
M  V30 29 H 0.5424 0.3176 -2.9947 0
M  V30 30 H 1.3682 2.1426 0.8406 0
M  V30 31 H 0.4953 -0.423 3.145 0
M  V30 32 H 1.497 0.6296 2.1743 0
M  V30 33 H -0.6974 2.0157 1.4886 0
M  V30 34 H -2.0274 1.1394 0.7516 0
M  V30 35 H 2.8629 -0.5502 0.2489 0
M  V30 36 H 2.8067 -2.3109 0.2288 0
M  V30 37 H 1.6836 2.1818 -4.0989 0
M  V30 38 H 2.4867 3.966 -0.2856 0
M  V30 39 H -2.6331 1.7464 3.0062 0
M  V30 40 H -2.4465 -0.0133 2.9552 0
M  V30 41 H -1.1833 1.0028 3.6837 0
M  V30 42 H 2.6661 4.0228 -2.7555 0
M  V30 43 H 2.4748 -1.6367 3.7739 0
M  V30 44 H 3.5181 -0.6951 2.6859 0
M  V30 45 H 3.4197 -2.4638 2.5456 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 14 17
M  V30 21 1 16 19
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01552

>  <SMILES>
CC[C@@H]1CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

$$$$
DB01499
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1313 -1.4994 0.3944 0
M  V30 2 C 1.2573 -2.115 -0.1968 0
M  V30 3 O 0.0304 -1.6341 -0.545 0
M  V30 4 C 1.3771 -3.5398 -0.6834 0
M  V30 5 C -0.3804 -0.2976 -0.114 0 CFG=1
M  V30 6 C 2.7078 -4.1636 -0.3015 0
M  V30 7 C -0.5356 -0.3707 1.425 0
M  V30 8 C 0.5703 0.8191 -0.6906 0 CFG=2
M  V30 9 C -1.7714 -0.0905 -0.7809 0
M  V30 10 C -1.4748 -1.2537 1.9996 0
M  V30 11 C 0.2731 0.3597 2.3118 0
M  V30 12 C -0.0685 2.2131 -0.4833 0
M  V30 13 C 0.9452 0.579 -2.1831 0
M  V30 14 C -2.3108 1.3239 -0.5882 0
M  V30 15 C -1.6366 -1.3552 3.3845 0
M  V30 16 C 0.1132 0.259 3.6985 0
M  V30 17 N -1.3789 2.3143 -1.1374 0
M  V30 18 C 2.021 1.5274 -2.7011 0
M  V30 19 C -0.847 -0.591 4.2346 0
M  V30 20 C -1.9238 3.6649 -0.9913 0
M  V30 21 H 1.2729 -3.5434 -1.7734 0
M  V30 22 H 0.5636 -4.126 -0.2426 0
M  V30 23 H 2.7631 -5.1949 -0.6629 0
M  V30 24 H 2.8397 -4.1736 0.7855 0
M  V30 25 H 3.5432 -3.6036 -0.7348 0
M  V30 26 H 1.5204 0.8089 -0.1448 0
M  V30 27 H -2.5139 -0.8128 -0.4241 0
M  V30 28 H -1.7002 -0.3093 -1.8553 0
M  V30 29 H -2.0865 -1.8971 1.3712 0
M  V30 30 H 1.0668 1.008 1.9523 0
M  V30 31 H 0.6033 2.9813 -0.8821 0
M  V30 32 H -0.1655 2.438 0.5851 0
M  V30 33 H 0.0669 0.6652 -2.8314 0
M  V30 34 H 1.3275 -0.4383 -2.3133 0
M  V30 35 H -3.2703 1.3943 -1.1155 0
M  V30 36 H -2.5145 1.5139 0.4733 0
M  V30 37 H -2.3722 -2.0412 3.7961 0
M  V30 38 H 0.7546 0.8378 4.3585 0
M  V30 39 H 2.3358 1.2213 -3.7042 0
M  V30 40 H 2.9026 1.5154 -2.0528 0
M  V30 41 H 1.6542 2.5548 -2.775 0
M  V30 42 H -0.9647 -0.672 5.3116 0
M  V30 43 H -2.0794 3.9382 0.0587 0
M  V30 44 H -2.8817 3.7518 -1.5161 0
M  V30 45 H -1.2509 4.4017 -1.4438 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 14 17
M  V30 21 1 16 19
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01499

>  <SMILES>
CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

$$$$
DB00924
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.3963 3.8099 1.0307 0
M  V30 2 C 0.8259 2.4426 0.6736 0
M  V30 3 C -0.9803 4.0759 0.6053 0
M  V30 4 C 1.2972 4.7889 0.4151 0
M  V30 5 C 0.0944 1.3423 1.4644 0
M  V30 6 C 0.693 -0.0139 1.1819 0
M  V30 7 C 0.1414 -1.0554 0.5195 0
M  V30 8 C -1.2184 -0.9902 -0.062 0
M  V30 9 C 1.0096 -2.231 0.2645 0
M  V30 10 C -1.4103 -1.0951 -1.4528 0
M  V30 11 C -2.3338 -0.884 0.7868 0
M  V30 12 C 1.3104 -2.6259 -1.054 0
M  V30 13 C 1.5143 -2.9727 1.347 0
M  V30 14 C -0.3046 -1.2315 -2.4191 0
M  V30 15 C -2.717 -1.0235 -1.9644 0
M  V30 16 C -3.6252 -0.8292 0.2634 0
M  V30 17 C 0.8548 -1.8896 -2.2492 0
M  V30 18 C 2.1439 -3.7392 -1.2532 0
M  V30 19 C 2.329 -4.0833 1.1295 0
M  V30 20 C -3.8162 -0.8921 -1.1127 0
M  V30 21 C 2.646 -4.4645 -0.1702 0
M  V30 22 H 1.8989 2.3483 0.8905 0
M  V30 23 H 0.7072 2.2689 -0.4046 0
M  V30 24 H -1.6924 3.4435 1.1442 0
M  V30 25 H -1.1187 3.92 -0.4706 0
M  V30 26 H -1.2614 5.1093 0.8395 0
M  V30 27 H 1.2913 4.7258 -0.6791 0
M  V30 28 H 2.3251 4.641 0.7648 0
M  V30 29 H 1.0151 5.8077 0.7042 0
M  V30 30 H 0.1854 1.5355 2.5406 0
M  V30 31 H -0.9719 1.3664 1.2326 0
M  V30 32 H 1.7191 -0.1117 1.5389 0
M  V30 33 H -2.1955 -0.8417 1.865 0
M  V30 34 H 1.2666 -2.6876 2.367 0
M  V30 35 H -0.4804 -0.7589 -3.3837 0
M  V30 36 H -2.8918 -1.0869 -3.0362 0
M  V30 37 H -4.4786 -0.7401 0.9303 0
M  V30 38 H 1.5497 -1.9087 -3.0868 0
M  V30 39 H 2.4027 -4.0585 -2.2604 0
M  V30 40 H 2.7131 -4.6494 1.9738 0
M  V30 41 H -4.8208 -0.8493 -1.5256 0
M  V30 42 H 3.282 -5.3285 -0.3441 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 2 14 17
M  V30 22 1 16 20
M  V30 23 1 19 21
M  V30 24 1 2 22
M  V30 25 1 2 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 11 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00924

>  <SMILES>
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

$$$$
DB01655
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.0462 -1.1214 -0.3203 0
M  V30 2 O -3.0589 0.2719 0.2059 0
M  V30 3 O -1.9802 -1.4811 -1.4591 0
M  V30 4 O -2.7454 -2.2482 0.768 0
M  V30 5 O -4.4272 -1.6325 -0.9315 0
M  V30 6 C -1.1433 -0.4449 -1.9427 0
M  V30 7 C 0.2483 -0.4788 -1.293 0 CFG=2
M  V30 8 O 0.8563 -1.7495 -1.5495 0
M  V30 9 C 0.2769 -0.2111 0.2266 0 CFG=1
M  V30 10 O -0.3517 -1.2971 0.9604 0
M  V30 11 C 1.7128 -0.0745 0.786 0 CFG=2
M  V30 12 O 1.6077 0.0315 2.2321 0
M  V30 13 C 2.5636 1.0753 0.224 0 CFG=2
M  V30 14 O 3.8178 1.0994 0.9141 0
M  V30 15 C 1.8322 2.3964 0.4134 0
M  V30 16 O 1.8111 3.0594 1.4388 0
M  V30 17 O 1.098 2.7582 -0.6567 0
M  V30 18 H -1.8254 -2.0988 1.086 0
M  V30 19 H -5.1419 -1.5681 -0.2746 0
M  V30 20 H -1.6114 0.5371 -1.8212 0
M  V30 21 H -1.0354 -0.6199 -3.0187 0
M  V30 22 H 0.8545 0.2716 -1.8085 0
M  V30 23 H 0.2102 -2.4186 -1.2445 0
M  V30 24 H -0.3038 0.6847 0.4686 0
M  V30 25 H 0.1132 -1.2992 1.8302 0
M  V30 26 H 2.254 -1.0161 0.6328 0
M  V30 27 H 1.2682 0.92 2.4627 0
M  V30 28 H 2.7891 0.9382 -0.8372 0
M  V30 29 H 3.6151 1.0349 1.8679 0
M  V30 30 H 0.7127 3.6286 -0.4107 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 13 28
M  V30 28 1 14 29
M  V30 29 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01655

>  <SMILES>
O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

$$$$
DB01618
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4761 -1.9055 -0.7142 0
M  V30 2 C 0.6229 -0.8115 -0.1731 0
M  V30 3 C 1.7058 -0.5566 0.7764 0
M  V30 4 C -0.2767 0.3955 -0.5099 0 CFG=2
M  V30 5 C 1.8243 0.6647 1.4082 0
M  V30 6 C 2.7706 -1.3808 1.2506 0
M  V30 7 C -0.4277 1.3453 0.705 0
M  V30 8 C -1.6434 -0.1192 -1.0027 0
M  V30 9 N 2.9099 0.6268 2.2343 0
M  V30 10 C 0.9281 1.8354 1.2351 0
M  V30 11 C 3.4957 -0.6142 2.1563 0
M  V30 12 C 3.0523 -2.7971 0.852 0
M  V30 13 N -2.6064 0.9481 -1.3438 0
M  V30 14 C 4.7015 -0.9525 2.9575 0
M  V30 15 C 2.2509 -3.7986 1.6695 0
M  V30 16 C -2.2141 1.6769 -2.5712 0
M  V30 17 C -3.9516 0.3649 -1.5596 0
M  V30 18 C -3.2734 2.7191 -2.9682 0
M  V30 19 C -4.9701 1.4375 -1.9752 0
M  V30 20 O -4.5546 2.1103 -3.1705 0
M  V30 21 H 0.2336 0.9312 -1.3205 0
M  V30 22 H -1.0341 2.2194 0.4415 0
M  V30 23 H -0.957 0.8183 1.5109 0
M  V30 24 H -2.072 -0.7368 -0.201 0
M  V30 25 H -1.5068 -0.7891 -1.8624 0
M  V30 26 H 3.2312 1.3872 2.8204 0
M  V30 27 H 0.7861 2.3663 2.1828 0
M  V30 28 H 1.3765 2.5357 0.521 0
M  V30 29 H 4.1212 -3.0095 0.9743 0
M  V30 30 H 2.8368 -2.9349 -0.2134 0
M  V30 31 H 4.5541 -1.8969 3.4909 0
M  V30 32 H 4.9232 -0.1788 3.6998 0
M  V30 33 H 5.5729 -1.0569 2.3036 0
M  V30 34 H 2.4852 -4.8199 1.3535 0
M  V30 35 H 1.1739 -3.6432 1.5459 0
M  V30 36 H 2.4811 -3.7115 2.7369 0
M  V30 37 H -1.2652 2.2009 -2.4182 0
M  V30 38 H -2.0837 0.9698 -3.4005 0
M  V30 39 H -3.9041 -0.4028 -2.343 0
M  V30 40 H -4.3033 -0.1117 -0.6374 0
M  V30 41 H -2.9844 3.1998 -3.9083 0
M  V30 42 H -3.3621 3.5042 -2.2074 0
M  V30 43 H -5.9384 0.9693 -2.1793 0
M  V30 44 H -5.1191 2.1754 -1.1774 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 7 10
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 23 1 4 21
M  V30 24 1 7 22
M  V30 25 1 7 23
M  V30 26 1 8 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01618

>  <SMILES>
CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2

$$$$
DB01455
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.7327 3.5278 1.3619 0
M  V30 2 C -3.7756 2.4714 1.3879 0 CFG=2
M  V30 3 C -2.3733 3.0618 1.2369 0
M  V30 4 C -4.0747 1.4905 0.2568 0
M  V30 5 C -1.3205 1.987 1.1064 0
M  V30 6 C -3.0279 0.3809 0.1877 0
M  V30 7 C -0.2093 2.0015 1.8636 0
M  V30 8 C -1.587 0.9212 0.0519 0 CFG=2
M  V30 9 C 0.9176 1.0266 1.7079 0
M  V30 10 C -0.5595 -0.2495 0.1005 0 CFG=2
M  V30 11 C 0.872 0.2957 0.3573 0 CFG=2
M  V30 12 C -0.6408 -1.1425 -1.1634 0
M  V30 13 C 1.8673 -0.8635 0.3086 0 CFG=1
M  V30 14 C 0.464 -2.2106 -1.241 0
M  V30 15 C 1.8571 -1.5979 -1.0456 0 CFG=2
M  V30 16 C 3.3464 -0.5801 0.5524 0
M  V30 17 C 2.9817 -2.6188 -0.7835 0 CFG=2
M  V30 18 C 2.2083 -0.7101 -2.2659 0
M  V30 19 C 4.0623 -1.8044 -0.0462 0
M  V30 20 O 3.5061 -3.2046 -1.9591 0
M  V30 21 H -5.6111 3.1277 1.4802 0
M  V30 22 H -3.8618 1.9658 2.3575 0
M  V30 23 H -2.1707 3.7282 2.0848 0
M  V30 24 H -2.3377 3.7041 0.3468 0
M  V30 25 H -5.0714 1.0549 0.3972 0
M  V30 26 H -4.1172 2.0264 -0.7002 0
M  V30 27 H -3.1098 -0.2388 1.0903 0
M  V30 28 H -3.2719 -0.2649 -0.6625 0
M  V30 29 H -0.0724 2.7754 2.6162 0
M  V30 30 H -1.4994 1.4184 -0.9245 0
M  V30 31 H 0.8818 0.315 2.5416 0
M  V30 32 H 1.8656 1.5714 1.7899 0
M  V30 33 H -0.8178 -0.894 0.9552 0
M  V30 34 H 1.1198 1.0267 -0.4233 0
M  V30 35 H -0.6062 -0.5142 -2.061 0
M  V30 36 H -1.6072 -1.6585 -1.1917 0
M  V30 37 H 1.5608 -1.5772 1.092 0
M  V30 38 H 0.2735 -2.9641 -0.4658 0
M  V30 39 H 0.4022 -2.735 -2.2019 0
M  V30 40 H 3.5725 -0.4671 1.6176 0
M  V30 41 H 3.6688 0.3362 0.0459 0
M  V30 42 H 2.6335 -3.4279 -0.129 0
M  V30 43 H 2.1698 -1.2954 -3.1919 0
M  V30 44 H 1.5175 0.1276 -2.3922 0
M  V30 45 H 3.2142 -0.2841 -2.1972 0
M  V30 46 H 4.8729 -1.4926 -0.7145 0
M  V30 47 H 4.5177 -2.4131 0.7429 0
M  V30 48 H 2.7756 -3.6629 -2.408 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 6 8
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 24 1 1 21
M  V30 25 1 2 22
M  V30 26 1 3 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 8 10 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01455

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

$$$$
DB01554
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.0542 2.0835 1.2817 0
M  V30 2 C -4.3341 0.9012 0.9571 0 CFG=2
M  V30 3 C -3.2309 0.7762 1.9601 0
M  V30 4 C -3.8229 0.9606 -0.4858 0
M  V30 5 C -1.9297 0.9668 1.6753 0
M  V30 6 C -2.6007 1.8699 -0.5948 0
M  V30 7 C -1.4379 1.4008 0.303 0 CFG=2
M  V30 8 C -0.8378 0.6967 2.6741 0
M  V30 9 C -0.5686 0.2434 -0.2648 0 CFG=2
M  V30 10 C 0.0928 -0.3898 2.1314 0
M  V30 11 C 0.6141 -0.0448 0.7235 0 CFG=1
M  V30 12 C -0.0636 0.5 -1.7051 0
M  V30 13 C 1.4764 -1.1645 0.1401 0 CFG=1
M  V30 14 C 0.9214 -0.5687 -2.2133 0
M  V30 15 C 2.0774 -0.7921 -1.2299 0 CFG=2
M  V30 16 C 2.6794 -1.6687 0.9321 0
M  V30 17 C 2.9109 -2.0626 -1.4892 0 CFG=2
M  V30 18 C 2.9922 0.4589 -1.2188 0
M  V30 19 C 3.5493 -2.3764 -0.1225 0
M  V30 20 O 3.903 -1.9016 -2.4845 0
M  V30 21 H -5.7703 2.1728 0.6321 0
M  V30 22 H -5.0205 0.0536 1.062 0
M  V30 23 H -3.5329 0.4817 2.9619 0
M  V30 24 H -3.5569 -0.0467 -0.8283 0
M  V30 25 H -4.609 1.3368 -1.1509 0
M  V30 26 H -2.2948 1.9656 -1.64 0
M  V30 27 H -2.8934 2.8827 -0.284 0
M  V30 28 H -0.7849 2.2756 0.435 0
M  V30 29 H -0.2747 1.6201 2.856 0
M  V30 30 H -1.2443 0.3764 3.6406 0
M  V30 31 H -1.1912 -0.6632 -0.3105 0
M  V30 32 H 0.9329 -0.5134 2.8249 0
M  V30 33 H -0.4408 -1.349 2.1043 0
M  V30 34 H 1.2175 0.8661 0.8244 0
M  V30 35 H 0.3995 1.4918 -1.7629 0
M  V30 36 H -0.9116 0.5135 -2.3988 0
M  V30 37 H 0.8141 -2.0363 0.0056 0
M  V30 38 H 1.302 -0.2783 -3.1999 0
M  V30 39 H 0.3692 -1.5062 -2.3604 0
M  V30 40 H 2.3852 -2.3562 1.7318 0
M  V30 41 H 3.233 -0.8425 1.3919 0
M  V30 42 H 2.2677 -2.9009 -1.7856 0
M  V30 43 H 3.3806 0.6611 -2.2239 0
M  V30 44 H 2.4691 1.3629 -0.8956 0
M  V30 45 H 3.8571 0.339 -0.5589 0
M  V30 46 H 3.5619 -3.4591 0.0462 0
M  V30 47 H 4.5885 -2.0336 -0.0631 0
M  V30 48 H 3.4509 -1.66 -3.3107 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 24 1 1 21
M  V30 25 1 2 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01554

>  <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O

$$$$
DB01407
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.7164 2.3165 3.9966 0
M  V30 2 C 2.7649 1.6496 2.3986 0
M  V30 3 C 3.7042 2.1094 1.459 0
M  V30 4 C 1.8458 0.6436 2.0786 0
M  V30 5 N 4.5875 3.1459 1.7648 0
M  V30 6 C 3.6655 1.5382 0.1751 0
M  V30 7 C 1.83 0.0671 0.8009 0
M  V30 8 Cl 4.7636 2.0623 -1.0581 0
M  V30 9 C 2.748 0.5316 -0.1503 0
M  V30 10 C 0.8276 -1.0031 0.4279 0 CFG=1
M  V30 11 O 0.5518 -1.8247 1.5664 0
M  V30 12 C -0.49 -0.3918 -0.1091 0
M  V30 13 N -1.5184 -1.4379 -0.2799 0
M  V30 14 C -2.6835 -1.05 -1.1031 0
M  V30 15 C -3.365 0.2301 -0.5927 0
M  V30 16 C -3.69 -2.2133 -1.0025 0
M  V30 17 C -2.2868 -0.8861 -2.5796 0
M  V30 18 H 1.1383 0.3017 2.8324 0
M  V30 19 H 4.6495 3.4781 2.7199 0
M  V30 20 H 5.3086 3.3978 1.1 0
M  V30 21 H 2.752 0.1095 -1.1535 0
M  V30 22 H 1.2699 -1.6618 -0.3302 0
M  V30 23 H -0.0087 -2.5411 1.2164 0
M  V30 24 H -0.8654 0.353 0.6033 0
M  V30 25 H -0.2709 0.1259 -1.0482 0
M  V30 26 H -1.8588 -1.6761 0.6552 0
M  V30 27 H -2.7238 1.1102 -0.7123 0
M  V30 28 H -4.2904 0.4281 -1.1462 0
M  V30 29 H -3.6283 0.1454 0.4679 0
M  V30 30 H -4.0215 -2.3701 0.0308 0
M  V30 31 H -4.5834 -2.0165 -1.6066 0
M  V30 32 H -3.2524 -3.1533 -1.3594 0
M  V30 33 H -1.6407 -0.0174 -2.7419 0
M  V30 34 H -1.7588 -1.7723 -2.9504 0
M  V30 35 H -3.1737 -0.7462 -3.2088 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 7 9
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 17 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01407

>  <SMILES>
CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1

$$$$
DB00993
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8218 0.0 -1.1507 0
M  V30 2 C 0.0076 1.0294 0.0271 0
M  V30 3 C -0.3092 -1.5671 -0.6019 0
M  V30 4 N 0.5067 0.5242 1.1765 0
M  V30 5 C 0.1394 2.3849 -0.1855 0
M  V30 6 N -1.2017 -2.4915 -0.1128 0
M  V30 7 C 0.9218 -2.1919 -0.5111 0
M  V30 8 C 1.1048 1.3732 2.0372 0
M  V30 9 N -0.2033 3.2508 -1.1875 0
M  V30 10 C 0.7602 3.1757 0.7627 0
M  V30 11 C -0.4942 -3.6097 0.2419 0
M  V30 12 C -2.6302 -2.3477 0.0414 0
M  V30 13 N 2.2244 -1.695 -0.8926 0 CHG=1
M  V30 14 N 0.7908 -3.4691 0.0103 0
M  V30 15 N 1.2617 2.6957 1.9132 0
M  V30 16 C 0.2021 4.501 -0.8084 0
M  V30 17 N 0.7819 4.4869 0.3711 0
M  V30 18 O 3.216 -2.2644 -0.4157 0
M  V30 19 O 2.2617 -0.7397 -1.6835 0 CHG=-1
M  V30 20 H 1.5047 0.9291 2.9442 0
M  V30 21 H -0.6589 3.0089 -2.0568 0
M  V30 22 H -0.9613 -4.492 0.663 0
M  V30 23 H -2.8269 -1.5128 0.7188 0
M  V30 24 H -3.0719 -2.1674 -0.9417 0
M  V30 25 H -3.0466 -3.2658 0.4645 0
M  V30 26 H 0.0511 5.375 -1.4289 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 10 15
M  V30 20 2 11 14
M  V30 21 2 16 17
M  V30 22 1 8 20
M  V30 23 1 9 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00993

>  <SMILES>
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

$$$$
DB00934
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.5224 -3.6085 -2.565 0
M  V30 2 C -0.3405 -2.9275 -2.0375 0
M  V30 3 C -1.1735 -4.9077 -3.1233 0
M  V30 4 C -0.7475 -1.5772 -1.4391 0
M  V30 5 C 0.4816 -0.8173 -0.9133 0
M  V30 6 C 0.1845 0.4647 -0.0941 0 CFG=2
M  V30 7 C 1.4391 1.357 0.1219 0
M  V30 8 C -0.4231 0.2356 1.3127 0
M  V30 9 C -0.8414 1.3934 -0.8403 0
M  V30 10 C 1.1653 2.5543 0.8404 0
M  V30 11 C 2.7443 1.0902 -0.2839 0
M  V30 12 C -0.6902 1.4446 2.0156 0
M  V30 13 C -0.6757 -0.9823 1.9377 0
M  V30 14 C -1.108 2.7059 -0.0477 0
M  V30 15 C 2.173 3.4683 1.1295 0
M  V30 16 C -0.2915 2.708 1.2607 0 CFG=2
M  V30 17 C 3.7548 2.0125 0.0059 0
M  V30 18 C -1.2313 1.4298 3.297 0
M  V30 19 C -1.2226 -0.9941 3.2248 0
M  V30 20 C 3.4714 3.1925 0.7044 0
M  V30 21 C -1.5032 0.2015 3.8968 0
M  V30 22 H -2.2074 -3.7342 -1.8199 0
M  V30 23 H 0.1368 -3.5407 -1.2638 0
M  V30 24 H 0.3871 -2.7646 -2.8413 0
M  V30 25 H -0.7455 -5.5694 -2.3632 0
M  V30 26 H -0.4639 -4.8056 -3.9506 0
M  V30 27 H -2.0738 -5.3877 -3.5193 0
M  V30 28 H -1.481 -1.7359 -0.642 0
M  V30 29 H -1.2416 -0.9788 -2.2145 0
M  V30 30 H 1.0772 -0.5508 -1.797 0
M  V30 31 H 1.1088 -1.4948 -0.3188 0
M  V30 32 H -1.803 0.8834 -0.9785 0
M  V30 33 H -0.4696 1.6477 -1.8416 0
M  V30 34 H 3.0023 0.1806 -0.8158 0
M  V30 35 H -0.4515 -1.9278 1.4562 0
M  V30 36 H -0.8418 3.5688 -0.6715 0
M  V30 37 H -2.1808 2.7893 0.168 0
M  V30 38 H 1.9601 4.3784 1.6818 0
M  V30 39 H -0.4613 3.6154 1.8486 0
M  V30 40 H 4.7751 1.8087 -0.3101 0
M  V30 41 H -1.4289 2.3544 3.8306 0
M  V30 42 H -1.4252 -1.9438 3.7142 0
M  V30 43 H 4.2724 3.894 0.9235 0
M  V30 44 H -1.9227 0.1705 4.8993 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 12 16
M  V30 22 1 14 16
M  V30 23 1 17 20
M  V30 24 1 19 21
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 2 24
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 9 32
M  V30 36 1 9 33
M  V30 37 1 11 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 20 43
M  V30 47 1 21 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00934

>  <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

$$$$
DB01468
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6727 2.7538 1.2952 0
M  V30 2 C 1.3901 2.1023 0.3375 0
M  V30 3 C 2.567 4.283 0.5443 0
M  V30 4 C 0.9673 0.7354 0.5147 0
M  V30 5 C 0.9147 3.0689 -0.5384 0
M  V30 6 C 1.5879 4.319 -0.4195 0
M  V30 7 C 1.8859 -0.3545 0.6683 0
M  V30 8 C -0.3633 0.4922 0.5332 0
M  V30 9 S 2.7966 -0.9118 -0.6839 0
M  V30 10 C 2.2069 -1.0777 1.8057 0
M  V30 11 C -1.0788 -0.8358 0.6753 0 CFG=2
M  V30 12 C 3.5802 -2.1114 0.247 0
M  V30 13 C 3.1773 -2.0919 1.5622 0
M  V30 14 N -1.9654 -1.1763 -0.462 0
M  V30 15 C -1.8399 -0.866 2.0098 0
M  V30 16 C -1.1821 -1.4703 -1.6756 0
M  V30 17 C -3.0387 -0.2164 -0.7143 0
M  V30 18 C -1.994 -2.1677 -2.7628 0
M  V30 19 H 3.2316 5.0816 0.8439 0
M  V30 20 H 0.1176 2.8806 -1.2479 0
M  V30 21 H 1.3671 5.1966 -1.0145 0
M  V30 22 H -1.0394 1.3423 0.4563 0
M  V30 23 H 1.7612 -0.8821 2.7739 0
M  V30 24 H -0.3557 -1.6552 0.755 0
M  V30 25 H 4.3033 -2.7694 -0.2145 0
M  V30 26 H 3.5627 -2.7686 2.3149 0
M  V30 27 H -1.1378 -0.8161 2.8505 0
M  V30 28 H -2.5347 -0.0265 2.1192 0
M  V30 29 H -2.4079 -1.7971 2.1151 0
M  V30 30 H -0.731 -0.5595 -2.0881 0
M  V30 31 H -0.3592 -2.1495 -1.4202 0
M  V30 32 H -2.6686 0.7276 -1.1283 0
M  V30 33 H -3.7709 -0.6272 -1.4171 0
M  V30 34 H -3.6098 0.0053 0.192 0
M  V30 35 H -1.3304 -2.4929 -3.571 0
M  V30 36 H -2.7428 -1.503 -3.2038 0
M  V30 37 H -2.5017 -3.0546 -2.3696 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 5 6
M  V30 19 2 12 13
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 8 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01468

>  <SMILES>
CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1

$$$$
DB01074
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.3157 -2.8445 1.8166 0
M  V30 2 C -0.5109 -1.4195 1.4854 0 CFG=2
M  V30 3 C -0.6122 -3.1225 3.2219 0
M  V30 4 C -1.9691 -1.019 1.7667 0
M  V30 5 C -0.1317 -1.2209 0.0027 0
M  V30 6 C -2.054 -2.7632 3.5674 0
M  V30 7 C -2.3585 -1.3127 3.2135 0
M  V30 8 C -0.1925 0.2225 -0.5778 0
M  V30 9 C 0.7642 1.2565 0.1233 0
M  V30 10 C 0.0764 0.2449 -2.139 0
M  V30 11 C 0.1253 1.9514 1.3402 0
M  V30 12 C 2.1571 0.7 0.4732 0
M  V30 13 C -0.463 -0.9831 -2.9031 0
M  V30 14 C -0.5211 1.5273 -2.7722 0
M  V30 15 C 1.045 3.0269 1.9195 0
M  V30 16 C 3.0636 1.7833 1.0581 0
M  V30 17 C -0.225 -0.892 -4.4101 0
M  V30 18 C -0.269 1.6113 -4.2756 0
M  V30 19 C 2.4214 2.4659 2.2616 0
M  V30 20 C -0.8032 0.3851 -5.0008 0
M  V30 21 H 0.6495 -3.1087 1.6206 0
M  V30 22 H 0.1652 -0.8404 2.1196 0
M  V30 23 H -0.4537 -4.1895 3.4124 0
M  V30 24 H 0.0829 -2.575 3.8701 0
M  V30 25 H -2.1266 0.0465 1.573 0
M  V30 26 H -2.6445 -1.5642 1.0944 0
M  V30 27 H -0.823 -1.8542 -0.567 0
M  V30 28 H 0.8704 -1.6304 -0.1796 0
M  V30 29 H -2.2333 -2.9298 4.6355 0
M  V30 30 H -2.7391 -3.4237 3.021 0
M  V30 31 H -3.4235 -1.105 3.3652 0
M  V30 32 H -1.8015 -0.6465 3.8838 0
M  V30 33 H -1.2237 0.5762 -0.4482 0
M  V30 34 H 0.9493 2.0696 -0.5883 0
M  V30 35 H 1.1635 0.2634 -2.2955 0
M  V30 36 H -0.1029 1.2375 2.1338 0
M  V30 37 H -0.8234 2.4162 1.0469 0
M  V30 38 H 2.6334 0.2831 -0.421 0
M  V30 39 H 2.0817 -0.112 1.2033 0
M  V30 40 H 0.0313 -1.8963 -2.5541 0
M  V30 41 H -1.538 -1.0949 -2.7137 0
M  V30 42 H -0.109 2.4298 -2.3118 0
M  V30 43 H -1.6035 1.5526 -2.5904 0
M  V30 44 H 1.1525 3.8444 1.196 0
M  V30 45 H 0.588 3.4559 2.8185 0
M  V30 46 H 4.0214 1.3405 1.3538 0
M  V30 47 H 3.2831 2.5318 0.2868 0
M  V30 48 H -0.6725 -1.7614 -4.905 0
M  V30 49 H 0.8528 -0.9321 -4.6102 0
M  V30 50 H 0.8076 1.7099 -4.4604 0
M  V30 51 H -0.7459 2.5122 -4.6781 0
M  V30 52 H 3.0707 3.2739 2.6169 0
M  V30 53 H 2.3281 1.7454 3.0836 0
M  V30 54 H -1.8974 0.3616 -4.9275 0
M  V30 55 H -0.5547 0.4467 -6.0661 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 16 19
M  V30 22 1 18 20
M  V30 23 1 1 21
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 18 51
M  V30 54 1 19 52
M  V30 55 1 19 53
M  V30 56 1 20 54
M  V30 57 1 20 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01074

>  <SMILES>
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

$$$$
DB01582
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.409 0.8828 0.2407 0
M  V30 2 O -3.6463 0.9225 0.997 0
M  V30 3 O -2.3001 1.616 -1.003 0
M  V30 4 N -1.2198 1.3621 1.2944 0
M  V30 5 C -2.058 -0.8329 -0.0513 0
M  V30 6 C 0.0184 1.6873 0.7568 0
M  V30 7 C -1.6103 -1.2536 -1.3041 0
M  V30 8 C -2.2757 -1.7592 0.9705 0
M  V30 9 N 0.5693 0.8727 -0.1418 0
M  V30 10 N 0.6231 2.6919 1.3968 0
M  V30 11 C -1.3636 -2.6111 -1.5257 0
M  V30 12 C -2.0258 -3.1138 0.7351 0
M  V30 13 C 1.8327 1.1607 -0.5068 0
M  V30 14 C 1.8872 2.9577 1.0122 0
M  V30 15 C -1.5831 -3.5534 -0.5162 0
M  V30 16 C 2.5393 2.2113 0.048 0
M  V30 17 C 2.4661 0.2838 -1.5438 0
M  V30 18 C 2.5855 4.1035 1.6805 0
M  V30 19 N -1.3018 -4.8903 -0.7308 0
M  V30 20 H -1.5357 2.0202 1.9962 0
M  V30 21 H -1.4383 -0.5357 -2.1024 0
M  V30 22 H -2.6353 -1.4365 1.9444 0
M  V30 23 H -0.9993 -2.9276 -2.4993 0
M  V30 24 H -2.1858 -3.827 1.5395 0
M  V30 25 H 3.5564 2.4327 -0.251 0
M  V30 26 H 3.349 -0.2131 -1.1304 0
M  V30 27 H 2.7617 0.8791 -2.4132 0
M  V30 28 H 1.7672 -0.488 -1.8817 0
M  V30 29 H 3.474 3.7472 2.2109 0
M  V30 30 H 2.8845 4.8496 0.9378 0
M  V30 31 H 1.9274 4.5911 2.407 0
M  V30 32 H -1.5343 -5.5782 -0.028 0
M  V30 33 H -1.0607 -5.2169 -1.6562 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 12 15
M  V30 20 1 14 16
M  V30 21 1 4 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 18 29
M  V30 31 1 18 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01582

>  <SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

$$$$
DB01096
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.4218 -0.5519 -3.394 0
M  V30 2 N 3.8701 -1.441 -2.7323 0 CHG=1
M  V30 3 O 3.9015 -2.652 -2.9981 0 CHG=-1
M  V30 4 C 3.1172 -1.03 -1.5525 0
M  V30 5 C 3.2351 -1.7292 -0.3397 0
M  V30 6 C 2.2628 0.0751 -1.6913 0
M  V30 7 C 2.4388 -1.2968 0.7311 0
M  V30 8 C 4.1508 -2.9059 -0.1398 0
M  V30 9 C 1.4793 0.4977 -0.6175 0
M  V30 10 C 1.5834 -0.1874 0.605 0
M  V30 11 O 3.534 -4.0794 -0.6403 0
M  V30 12 N 0.6358 1.5834 -0.7669 0
M  V30 13 C 0.7485 0.2396 1.7884 0
M  V30 14 C -0.3372 1.9362 0.2667 0 CFG=2
M  V30 15 C 0.2784 1.6844 1.6474 0
M  V30 16 C -1.6759 1.1863 0.0019 0
M  V30 17 N -2.737 1.5487 0.9518 0
M  V30 18 C -4.053 0.9501 0.6793 0
M  V30 19 C -4.052 -0.5746 0.7993 0
M  V30 20 C -4.6501 1.3994 -0.6548 0
M  V30 21 H 2.1978 0.5993 -2.6423 0
M  V30 22 H 2.4833 -1.8265 1.6827 0
M  V30 23 H 5.124 -2.7562 -0.6196 0
M  V30 24 H 4.3534 -3.0606 0.9255 0
M  V30 25 H 3.5902 -4.0294 -1.6157 0
M  V30 26 H 0.5586 2.0446 -1.6654 0
M  V30 27 H 1.3357 0.1504 2.7102 0
M  V30 28 H -0.1102 -0.4357 1.8778 0
M  V30 29 H -0.5368 3.0118 0.1768 0
M  V30 30 H -0.4201 1.9341 2.4528 0
M  V30 31 H 1.1432 2.3509 1.7731 0
M  V30 32 H -1.9871 1.4385 -1.0182 0
M  V30 33 H -1.5015 0.1051 0.0197 0
M  V30 34 H -2.4515 1.2738 1.8915 0
M  V30 35 H -4.719 1.3318 1.4637 0
M  V30 36 H -3.6227 -0.8936 1.7553 0
M  V30 37 H -3.4848 -1.05 -0.0072 0
M  V30 38 H -5.0763 -0.9606 0.7533 0
M  V30 39 H -4.1222 0.9673 -1.5108 0
M  V30 40 H -4.6252 2.4905 -0.7488 0
M  V30 41 H -5.6981 1.0873 -0.7257 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 9 10
M  V30 21 1 14 15
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01096

>  <SMILES>
CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O

$$$$
DB01142
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.381 1.9044 1.428 0
M  V30 2 C -1.8675 2.647 0.393 0
M  V30 3 C -1.988 0.5381 1.5514 0
M  V30 4 C -0.7222 2.3757 -0.3836 0
M  V30 5 C -2.6024 3.8202 0.1607 0
M  V30 6 C -0.579 0.4094 2.0669 0
M  V30 7 C 0.1539 1.1887 -0.1579 0
M  V30 8 C -0.3477 3.3125 -1.3699 0
M  V30 9 C -2.2268 4.7222 -0.8331 0
M  V30 10 C 0.4835 0.7395 1.2116 0
M  V30 11 C -0.3095 0.0072 3.3816 0
M  V30 12 C 0.4947 0.4356 -1.2291 0
M  V30 13 C -1.0965 4.4687 -1.599 0
M  V30 14 C 1.8002 0.6909 1.684 0
M  V30 15 C 1.0074 -0.0621 3.8383 0
M  V30 16 C 1.2552 -0.8689 -1.2621 0
M  V30 17 C 2.0606 0.2822 2.9923 0
M  V30 18 C 0.3222 -2.0427 -1.611 0
M  V30 19 N 1.0335 -3.3199 -1.8157 0
M  V30 20 C 0.115 -4.3165 -2.374 0
M  V30 21 C 1.6096 -3.829 -0.5684 0
M  V30 22 H -2.1389 -0.0059 0.6098 0
M  V30 23 H -2.6808 0.0771 2.2655 0
M  V30 24 H -3.4795 4.0309 0.7686 0
M  V30 25 H 0.553 3.1564 -1.9604 0
M  V30 26 H -2.8099 5.6241 -0.9978 0
M  V30 27 H -1.1224 -0.2404 4.06 0
M  V30 28 H 0.1647 0.7523 -2.219 0
M  V30 29 H -0.7865 5.1744 -2.3652 0
M  V30 30 H 2.6254 0.975 1.0358 0
M  V30 31 H 1.2116 -0.3707 4.8605 0
M  V30 32 H 1.7635 -1.0622 -0.316 0
M  V30 33 H 2.0416 -0.7817 -2.0223 0
M  V30 34 H 3.0846 0.2424 3.3542 0
M  V30 35 H -0.4492 -2.1496 -0.8359 0
M  V30 36 H -0.2016 -1.7832 -2.5412 0
M  V30 37 H -0.2835 -3.9775 -3.3367 0
M  V30 38 H -0.7276 -4.5235 -1.7041 0
M  V30 39 H 0.6402 -5.2579 -2.5701 0
M  V30 40 H 0.8537 -3.9563 0.2149 0
M  V30 41 H 2.3937 -3.165 -0.1921 0
M  V30 42 H 2.0936 -4.798 -0.7367 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 7 10
M  V30 22 1 9 13
M  V30 23 1 15 17
M  V30 24 1 3 22
M  V30 25 1 3 23
M  V30 26 1 5 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01142

>  <SMILES>
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12

$$$$
DB01105
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.9137 -5.9098 -0.239 0
M  V30 2 C -1.0699 -4.4136 -0.1557 0
M  V30 3 C -0.4927 -4.0075 1.0397 0
M  V30 4 C -0.9622 -3.6138 -1.2855 0
M  V30 5 C 0.1934 -2.7892 1.1005 0
M  V30 6 C -0.2738 -2.3976 -1.2112 0
M  V30 7 C 0.3222 -1.937 -0.0162 0
M  V30 8 C 1.1351 -0.5168 0.0599 0
M  V30 9 C 0.1695 0.6837 0.4471 0 CFG=2
M  V30 10 C 2.0524 -0.2313 -1.2176 0
M  V30 11 C 2.5328 -0.5709 0.8207 0
M  V30 12 N -0.5836 0.4529 1.7274 0
M  V30 13 C -0.7901 0.9484 -0.7661 0
M  V30 14 C 3.1363 0.3057 -0.2817 0
M  V30 15 C 0.2822 0.4426 2.9105 0
M  V30 16 C -1.6504 1.4296 1.9763 0
M  V30 17 C -1.056 2.4393 -1.0795 0
M  V30 18 C -2.237 2.5622 -2.0466 0
M  V30 19 C 0.1719 3.1223 -1.6874 0
M  V30 20 H -0.5706 -4.6253 1.9297 0
M  V30 21 H -1.4077 -3.9239 -2.2263 0
M  V30 22 H 0.6353 -2.4951 2.0489 0
M  V30 23 H -0.2008 -1.7938 -2.1133 0
M  V30 24 H 0.7876 1.578 0.5896 0
M  V30 25 H 1.7055 0.4914 -1.9585 0
M  V30 26 H 2.3683 -1.135 -1.7546 0
M  V30 27 H 2.6189 -0.1231 1.8104 0
M  V30 28 H 2.9795 -1.5724 0.8632 0
M  V30 29 H -1.7398 0.4232 -0.5978 0
M  V30 30 H -0.4064 0.4951 -1.685 0
M  V30 31 H 3.063 1.3813 -0.0864 0
M  V30 32 H 4.1659 0.0715 -0.5636 0
M  V30 33 H 0.9125 1.3368 2.9698 0
M  V30 34 H 0.9097 -0.4477 2.9403 0
M  V30 35 H -0.3091 0.3885 3.833 0
M  V30 36 H -1.2611 2.4512 2.0465 0
M  V30 37 H -2.4344 1.3916 1.2155 0
M  V30 38 H -2.1674 1.2041 2.9172 0
M  V30 39 H -1.321 2.9794 -0.1663 0
M  V30 40 H -3.1424 2.1261 -1.6112 0
M  V30 41 H -2.0328 2.0481 -2.992 0
M  V30 42 H -2.4493 3.6129 -2.2709 0
M  V30 43 H 1.0237 3.1059 -1.0018 0
M  V30 44 H 0.4768 2.6352 -2.6196 0
M  V30 45 H -0.0439 4.172 -1.9142 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 6 7
M  V30 20 1 11 14
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 13 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01105

>  <SMILES>
CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1

$$$$
DB00922
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.96 -3.3579 -1.438 0
M  V30 2 C 3.9423 -2.7131 -1.1991 0
M  V30 3 N 3.1031 -3.0354 -0.1673 0
M  V30 4 C 3.4806 -1.5828 -2.0702 0
M  V30 5 N 1.9836 -2.3591 0.1975 0
M  V30 6 C 2.7587 -0.5053 -1.2676 0 CFG=2
M  V30 7 C 1.7827 -1.1753 -0.3011 0
M  V30 8 C 2.1101 0.4728 -2.2484 0
M  V30 9 C 0.5867 -0.4313 0.171 0
M  V30 10 C -0.6613 -1.053 0.1209 0
M  V30 11 C 0.7091 0.8508 0.7075 0
M  V30 12 C -1.7947 -0.3727 0.5769 0
M  V30 13 C -0.4302 1.5231 1.163 0
M  V30 14 C -1.6976 0.9239 1.1012 0
M  V30 15 N -2.8193 1.6344 1.5675 0
M  V30 16 N -4.0517 1.0589 1.5056 0
M  V30 17 C -5.0946 1.6969 1.9442 0
M  V30 18 C -4.9913 3.0138 2.5017 0
M  V30 19 C -6.334 0.985 1.8232 0
M  V30 20 N -4.8687 4.0812 2.9457 0
M  V30 21 N -7.354 0.4336 1.7371 0
M  V30 22 H 3.3315 -3.8612 0.3773 0
M  V30 23 H 4.3504 -1.1547 -2.5811 0
M  V30 24 H 2.8186 -2.0145 -2.8313 0
M  V30 25 H 3.4935 0.0302 -0.6525 0
M  V30 26 H 1.2572 0.0155 -2.7619 0
M  V30 27 H 2.8295 0.7984 -3.0079 0
M  V30 28 H 1.7517 1.3756 -1.7465 0
M  V30 29 H -0.7596 -2.0634 -0.2682 0
M  V30 30 H 1.6805 1.3304 0.7897 0
M  V30 31 H -2.7594 -0.8716 0.5253 0
M  V30 32 H -0.3146 2.5224 1.5759 0
M  V30 33 H -2.6314 2.5666 1.9383 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 3 18 20
M  V30 20 3 19 21
M  V30 21 1 6 7
M  V30 22 1 13 14
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 4 24
M  V30 26 1 6 25
M  V30 27 1 8 26
M  V30 28 1 8 27
M  V30 29 1 8 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 15 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00922

>  <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1

$$$$
DB00946
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8035 -1.2808 -0.7203 0
M  V30 2 C 1.6025 -1.4212 -0.9304 0
M  V30 3 O 1.1686 -2.2896 -1.92 0
M  V30 4 C 0.5732 -0.6761 -0.1461 0
M  V30 5 C -0.1935 -2.4868 -2.1819 0
M  V30 6 C -0.7332 -0.8646 -0.422 0
M  V30 7 C 1.1463 0.2181 0.9605 0 CFG=1
M  V30 8 C -1.162 -1.802 -1.4609 0
M  V30 9 C -0.5202 -3.3942 -3.1898 0
M  V30 10 O -1.7695 -0.2318 0.2306 0
M  V30 11 C 0.7683 1.6903 0.77 0
M  V30 12 C 0.8445 -0.4175 2.3414 0
M  V30 13 C -2.5061 -2.0452 -1.7715 0
M  V30 14 C -1.8601 -3.6264 -3.4881 0
M  V30 15 C 1.2744 2.3684 -0.3551 0
M  V30 16 C -0.0569 2.4053 1.6526 0
M  V30 17 C 1.736 0.1178 3.458 0
M  V30 18 C -2.8536 -2.9521 -2.779 0
M  V30 19 C 0.9549 3.7057 -0.5959 0
M  V30 20 C -0.3758 3.7444 1.4099 0
M  V30 21 C 0.1273 4.393 0.2859 0
M  V30 22 H 2.2424 0.2252 0.892 0
M  V30 23 H 0.2622 -3.9136 -3.7351 0
M  V30 24 H -1.4359 0.5688 0.6651 0
M  V30 25 H -0.2076 -0.2893 2.6204 0
M  V30 26 H 1.0151 -1.5011 2.2862 0
M  V30 27 H -3.2975 -1.5303 -1.2307 0
M  V30 28 H -2.131 -4.3306 -4.2705 0
M  V30 29 H 1.9323 1.8554 -1.0558 0
M  V30 30 H -0.4679 1.9444 2.547 0
M  V30 31 H 1.4995 -0.3882 4.3996 0
M  V30 32 H 2.7918 -0.0667 3.2352 0
M  V30 33 H 1.6035 1.1913 3.6143 0
M  V30 34 H -3.9016 -3.13 -3.0078 0
M  V30 35 H 1.3567 4.2103 -1.471 0
M  V30 36 H -1.0154 4.2846 2.1041 0
M  V30 37 H -0.1198 5.435 0.1008 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 19 21
M  V30 21 1 6 8
M  V30 22 1 14 18
M  V30 23 1 20 21
M  V30 24 1 7 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 17 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00946

>  <SMILES>
CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

$$$$
DB01595
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0954 0.0 -0.5651 0
M  V30 2 N 3.9577 -0.4267 -0.8056 0 CHG=1
M  V30 3 O 3.6768 -1.2085 -1.7239 0 CHG=-1
M  V30 4 C 2.8616 0.0307 0.0587 0
M  V30 5 C 1.5587 -0.4314 -0.1666 0
M  V30 6 C 3.1263 0.9323 1.0953 0
M  V30 7 C 0.5077 0.0135 0.6542 0
M  V30 8 C 2.0829 1.3548 1.9229 0
M  V30 9 C -0.8817 -0.4339 0.3322 0
M  V30 10 C 0.7783 0.8816 1.7258 0
M  V30 11 N -1.744 -0.8335 1.2055 0
M  V30 12 C -1.3205 -0.4244 -1.0994 0
M  V30 13 N -0.1926 1.3264 2.6319 0
M  V30 14 C -1.392 -0.8367 2.6241 0
M  V30 15 C -2.1414 -1.4584 -1.5644 0
M  V30 16 C -0.9481 0.6117 -1.9653 0
M  V30 17 C -1.2428 0.5919 3.1221 0
M  V30 18 C -2.5607 -1.4733 -2.8953 0
M  V30 19 C -1.3704 0.5922 -3.2962 0
M  V30 20 O -1.9795 1.0851 3.9764 0
M  V30 21 C -2.1713 -0.4512 -3.7606 0
M  V30 22 H 1.3565 -1.1324 -0.9754 0
M  V30 23 H 4.1329 1.3047 1.2796 0
M  V30 24 H 2.3055 2.0385 2.7408 0
M  V30 25 H -0.094 2.2349 3.0687 0
M  V30 26 H -2.206 -1.3091 3.1845 0
M  V30 27 H -0.4851 -1.417 2.8273 0
M  V30 28 H -2.4568 -2.253 -0.8918 0
M  V30 29 H -0.3498 1.4484 -1.6165 0
M  V30 30 H -3.1964 -2.2788 -3.2544 0
M  V30 31 H -1.084 1.3957 -3.9704 0
M  V30 32 H -2.5027 -0.4624 -4.7963 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 8 10
M  V30 22 1 14 17
M  V30 23 1 19 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 8 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 16 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 34 1 21 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01595

>  <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

$$$$
DB01146
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6342 -0.3963 0.1585 0
M  V30 2 C -0.6387 -1.0171 0.3561 0
M  V30 3 C 0.5742 0.8672 -0.5229 0
M  V30 4 C -0.5158 -1.9561 1.5541 0
M  V30 5 C -1.0473 -1.8173 -0.8802 0
M  V30 6 C 0.3232 1.975 0.4903 0
M  V30 7 C 1.8525 1.0908 -1.3234 0
M  V30 8 C -1.7997 -2.7547 1.7573 0
M  V30 9 C -2.3163 -2.6237 -0.6124 0
M  V30 10 C -0.6604 2.9481 0.25 0
M  V30 11 C 1.0716 2.0533 1.6761 0
M  V30 12 C 3.0346 0.3844 -1.0487 0
M  V30 13 C 1.8695 2.0415 -2.3593 0
M  V30 14 N -2.1493 -3.5093 0.5464 0
M  V30 15 C -0.8914 3.9683 1.175 0
M  V30 16 C 0.839 3.0737 2.5993 0
M  V30 17 C 4.1947 0.6143 -1.7915 0
M  V30 18 C 3.0305 2.2712 -3.1007 0
M  V30 19 C -3.3571 -4.3045 0.7666 0
M  V30 20 C -0.1424 4.0302 2.3487 0
M  V30 21 C 4.192 1.5567 -2.8172 0
M  V30 22 H -1.3993 -0.2586 0.5839 0
M  V30 23 H -0.2499 0.8341 -1.2474 0
M  V30 24 H -0.2864 -1.3757 2.4563 0
M  V30 25 H 0.3359 -2.635 1.413 0
M  V30 26 H -0.2279 -2.4848 -1.1786 0
M  V30 27 H -1.2103 -1.1494 -1.7335 0
M  V30 28 H -2.6146 -2.0767 2.0439 0
M  V30 29 H -1.6434 -3.4471 2.5935 0
M  V30 30 H -3.1618 -1.9392 -0.4619 0
M  V30 31 H -2.5365 -3.2206 -1.5058 0
M  V30 32 H -1.2531 2.9191 -0.6611 0
M  V30 33 H 1.8411 1.3113 1.8811 0
M  V30 34 H 3.0574 -0.3543 -0.2499 0
M  V30 35 H 0.9751 2.6153 -2.5914 0
M  V30 36 H -1.6543 4.7174 0.9792 0
M  V30 37 H 1.4267 3.1218 3.5123 0
M  V30 38 H 5.0999 0.0568 -1.5663 0
M  V30 39 H 3.0288 3.0105 -3.8972 0
M  V30 40 H -3.2111 -5.0049 1.5965 0
M  V30 41 H -3.5859 -4.9099 -0.1174 0
M  V30 42 H -4.2287 -3.6792 0.9919 0
M  V30 43 H -0.3211 4.8259 3.0672 0
M  V30 44 H 5.0958 1.7358 -3.3931 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 17 21
M  V30 21 1 9 14
M  V30 22 1 16 20
M  V30 23 1 18 21
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 8 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01146

>  <SMILES>
CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01616
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.3131 0.4698 -1.6451 0
M  V30 2 C -1.2612 -0.6464 -1.8375 0
M  V30 3 C -0.7025 1.2945 -0.4827 0
M  V30 4 C -0.2244 1.2974 -2.8641 0
M  V30 5 C -0.9872 -1.8022 -0.8646 0
M  V30 6 C 0.4907 2.0731 0.0887 0
M  V30 7 C 0.6561 0.6502 -3.929 0
M  V30 8 C -1.9287 -2.9779 -1.1399 0
M  V30 9 C 0.08 2.8528 1.3409 0
M  V30 10 C -1.694 -4.1204 -0.1836 0
M  V30 11 C 1.2314 3.6395 1.9155 0
M  V30 12 C -0.7029 -5.0748 -0.4481 0
M  V30 13 C -2.4442 -4.2276 0.9947 0
M  V30 14 C 2.1327 3.0336 2.8009 0
M  V30 15 C 1.4313 4.9776 1.5514 0
M  V30 16 C -0.4748 -6.1234 0.4441 0
M  V30 17 C -2.2148 -5.2772 1.8858 0
M  V30 18 C 3.2072 3.7566 3.3211 0
M  V30 19 C 2.5064 5.6991 2.0729 0
M  V30 20 C -1.2314 -6.2251 1.61 0
M  V30 21 C 3.3931 5.0891 2.9582 0
M  V30 22 H -1.1679 -1.0569 -2.8491 0
M  V30 23 H -2.298 -0.2975 -1.7426 0
M  V30 24 H -1.0839 0.6616 0.3263 0
M  V30 25 H -1.5206 1.9778 -0.7464 0
M  V30 26 H -1.2209 1.51 -3.2715 0
M  V30 27 H 0.23 2.2689 -2.6413 0
M  V30 28 H -1.1108 -1.478 0.1748 0
M  V30 29 H 0.0551 -2.1299 -0.97 0
M  V30 30 H 0.8953 2.7705 -0.6533 0
M  V30 31 H 1.2992 1.3732 0.337 0
M  V30 32 H 0.776 1.3331 -4.7767 0
M  V30 33 H 0.229 -0.279 -4.3155 0
M  V30 34 H 1.6536 0.432 -3.5328 0
M  V30 35 H -2.9732 -2.6491 -1.0661 0
M  V30 36 H -1.7979 -3.3368 -2.1687 0
M  V30 37 H -0.7465 3.5352 1.1052 0
M  V30 38 H -0.3048 2.1671 2.1066 0
M  V30 39 H -0.1006 -5.0043 -1.351 0
M  V30 40 H -3.2115 -3.4928 1.2266 0
M  V30 41 H 2.0036 1.9925 3.0879 0
M  V30 42 H 0.7512 5.4657 0.8574 0
M  V30 43 H 0.2955 -6.8594 0.2302 0
M  V30 44 H -2.8024 -5.3538 2.7968 0
M  V30 45 H 3.9008 3.2784 4.0075 0
M  V30 46 H 2.6533 6.737 1.7862 0
M  V30 47 H -1.0524 -7.0412 2.3047 0
M  V30 48 H 4.2307 5.6509 3.3626 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 17 20
M  V30 22 1 19 21
M  V30 23 1 2 22
M  V30 24 1 2 23
M  V30 25 1 3 24
M  V30 26 1 3 25
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 6 30
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 7 33
M  V30 35 1 7 34
M  V30 36 1 8 35
M  V30 37 1 8 36
M  V30 38 1 9 37
M  V30 39 1 9 38
M  V30 40 1 12 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 15 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 18 45
M  V30 47 1 19 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01616

>  <SMILES>
CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1

$$$$
DB00884
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0831 1.4142 -1.6639 0
M  V30 2 O -0.0349 0.6043 -2.9145 0
M  V30 3 O 0.6319 2.8854 -2.0216 0
M  V30 4 O -1.3488 1.7789 -1.0547 0
M  V30 5 C 1.1752 0.8375 -0.3308 0
M  V30 6 P 0.9573 1.6274 1.2887 0
M  V30 7 O 2.5156 1.2766 -0.7628 0
M  V30 8 C 1.2661 -0.6952 -0.2744 0
M  V30 9 O 1.198 3.1005 1.3758 0
M  V30 10 O 1.9325 0.8555 2.3106 0
M  V30 11 O -0.4615 1.222 1.9024 0
M  V30 12 C 0.0237 -1.438 0.1319 0
M  V30 13 C -0.1978 -1.8035 1.4581 0
M  V30 14 C -0.9402 -1.8246 -0.8021 0
M  V30 15 N -1.283 -2.4846 1.8924 0
M  V30 16 C -2.0693 -2.524 -0.3848 0
M  V30 17 C -2.1957 -2.8258 0.9598 0
M  V30 18 H 0.275 3.2265 -2.8639 0
M  V30 19 H -2.036 1.936 -1.7288 0
M  V30 20 H 2.4298 2.242 -0.9255 0
M  V30 21 H 1.586 -1.0711 -1.2564 0
M  V30 22 H 2.0862 -0.9866 0.3957 0
M  V30 23 H 2.0915 1.3622 3.1291 0
M  V30 24 H -0.7318 1.7544 2.6729 0
M  V30 25 H 0.5156 -1.552 2.2394 0
M  V30 26 H -0.8165 -1.6053 -1.8602 0
M  V30 27 H -2.8278 -2.8339 -1.0947 0
M  V30 28 H -3.0573 -3.3717 1.3327 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 17
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 16 27
M  V30 28 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00884

>  <SMILES>
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O

$$$$
DB01069
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 0.9655 -3.3019 0
M  V30 2 C -1.4045 0.7544 -2.2266 0
M  V30 3 C 1.2414 1.5589 -2.1707 0
M  V30 4 C -1.3001 0.7449 -0.8213 0
M  V30 5 C -2.6485 0.5627 -2.8542 0
M  V30 6 C 1.0999 1.4871 -0.7703 0
M  V30 7 C 2.4012 2.1065 -2.7482 0
M  V30 8 N -0.0483 0.9101 -0.1689 0
M  V30 9 C -2.496 0.5848 -0.0898 0
M  V30 10 C -3.8074 0.3856 -2.1043 0
M  V30 11 C 2.1297 2.0586 0.0055 0
M  V30 12 C 3.4186 2.6249 -1.9529 0
M  V30 13 C 0.1543 0.1437 1.0906 0
M  V30 14 C -3.7317 0.4037 -0.7196 0
M  V30 15 C 3.2765 2.612 -0.5735 0
M  V30 16 C 0.1439 -1.4056 0.8744 0 CFG=2
M  V30 17 N 0.0428 -2.2275 2.1119 0
M  V30 18 C 1.3762 -1.8577 0.0731 0
M  V30 19 C 1.0236 -1.8966 3.1432 0
M  V30 20 C -1.3105 -2.2119 2.6672 0
M  V30 21 H -2.7193 0.5559 -3.9399 0
M  V30 22 H 2.5109 2.1409 -3.8301 0
M  V30 23 H -2.4983 0.6214 0.9947 0
M  V30 24 H -4.7633 0.2441 -2.6011 0
M  V30 25 H 2.0446 2.1228 1.0863 0
M  V30 26 H 4.3061 3.0526 -2.4108 0
M  V30 27 H 1.0958 0.3992 1.5854 0
M  V30 28 H -0.6076 0.4385 1.8193 0
M  V30 29 H -4.6325 0.2836 -0.123 0
M  V30 30 H 4.0499 3.0417 0.058 0
M  V30 31 H -0.7156 -1.6764 0.2486 0
M  V30 32 H 1.4099 -2.95 -0.0107 0
M  V30 33 H 1.3428 -1.4638 -0.9475 0
M  V30 34 H 2.312 -1.5217 0.5311 0
M  V30 35 H 0.8663 -0.8992 3.568 0
M  V30 36 H 2.0465 -1.9531 2.7589 0
M  V30 37 H 0.9673 -2.6212 3.9639 0
M  V30 38 H -1.6014 -1.2239 3.0392 0
M  V30 39 H -2.0434 -2.5287 1.9169 0
M  V30 40 H -1.3912 -2.9236 3.4967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 6 8
M  V30 21 1 10 14
M  V30 22 1 12 15
M  V30 23 1 5 21
M  V30 24 1 7 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 11 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01069

>  <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C

$$$$
DB01073
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.1333 -0.4013 -4.1795 0
M  V30 2 C -2.3693 0.3547 -3.3745 0
M  V30 3 N -2.1321 1.6164 -3.7956 0
M  V30 4 N -1.9411 -0.2381 -2.2398 0
M  V30 5 C -1.3731 2.4215 -3.0215 0
M  V30 6 C -1.1872 0.6003 -1.5127 0
M  V30 7 N -1.1354 3.7078 -3.45 0
M  V30 8 C -0.8641 1.912 -1.8157 0
M  V30 9 N -0.5689 0.3514 -0.3163 0
M  V30 10 N -0.0814 2.4663 -0.8237 0
M  V30 11 C 0.0665 1.5035 0.0628 0
M  V30 12 C -0.6044 -0.9134 0.3896 0 CFG=2
M  V30 13 O -0.5834 -0.6529 1.8197 0
M  V30 14 C 0.5653 -1.8615 0.0914 0 CFG=1
M  V30 15 C 0.5374 -1.3733 2.3816 0 CFG=1
M  V30 16 O 1.2003 -1.692 -1.1676 0
M  V30 17 C 1.5193 -1.5803 1.2399 0 CFG=1
M  V30 18 C 1.1191 -0.5695 3.5398 0
M  V30 19 O 2.404 -2.6753 1.4293 0
M  V30 20 O 0.1482 -0.4433 4.5752 0
M  V30 21 H -0.568 4.3199 -2.881 0
M  V30 22 H -1.5317 4.0031 -4.3279 0
M  V30 23 H 0.6182 1.5924 0.9892 0
M  V30 24 H -1.5629 -1.3924 0.1606 0
M  V30 25 H 0.2157 -2.9008 0.1437 0
M  V30 26 H 0.1534 -2.3296 2.7593 0
M  V30 27 H 1.9512 -2.3159 -1.185 0
M  V30 28 H 2.1173 -0.6858 1.0286 0
M  V30 29 H 2.0018 -1.0605 3.9596 0
M  V30 30 H 1.3937 0.4419 3.2239 0
M  V30 31 H 3.0432 -2.4401 2.1261 0
M  V30 32 H -0.6719 -0.1253 4.1504 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 6 8
M  V30 21 2 10 11
M  V30 22 1 15 17
M  V30 23 1 7 21
M  V30 24 1 7 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 29 1 16 27
M  V30 30 1 17 28
M  V30 31 1 18 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 34 1 20 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01073

>  <SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
DB01006
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.6684 5.9101 -0.0807 0
M  V30 2 C 2.068 4.9179 -0.1281 0
M  V30 3 C 1.3278 3.692 -0.1958 0
M  V30 4 C 0.4901 3.4367 -1.2849 0
M  V30 5 C 1.437 2.7475 0.8268 0
M  V30 6 C -0.2333 2.2417 -1.352 0
M  V30 7 C 0.7143 1.5526 0.7593 0
M  V30 8 C -0.1282 1.2791 -0.332 0
M  V30 9 C -0.9261 -0.0205 -0.4248 0
M  V30 10 N -2.1195 -0.0127 0.4371 0
M  V30 11 C -0.0796 -1.2888 -0.286 0
M  V30 12 N -2.0995 0.375 1.7349 0
M  V30 13 C -3.3802 -0.3914 0.0743 0
M  V30 14 C 0.0465 -1.9998 0.9196 0
M  V30 15 C 0.6415 -1.748 -1.4051 0
M  V30 16 C -3.3815 0.226 2.0773 0
M  V30 17 N -4.1975 -0.2464 1.0908 0
M  V30 18 C 0.8483 -3.1437 0.9989 0
M  V30 19 C 1.4436 -2.8907 -1.3259 0
M  V30 20 C 1.547 -3.5933 -0.1233 0
M  V30 21 C 2.3695 -4.7646 -0.0408 0
M  V30 22 N 3.0355 -5.7129 0.0213 0
M  V30 23 H 0.3918 4.1677 -2.086 0
M  V30 24 H 2.0773 2.9345 1.6873 0
M  V30 25 H -0.8822 2.0755 -2.2102 0
M  V30 26 H 0.8029 0.842 1.5802 0
M  V30 27 H -1.3516 -0.0647 -1.4394 0
M  V30 28 H -3.6389 -0.7534 -0.9109 0
M  V30 29 H -0.47 -1.6739 1.822 0
M  V30 30 H 0.5905 -1.2128 -2.3527 0
M  V30 31 H -3.7314 0.4646 3.0739 0
M  V30 32 H 0.9239 -3.6755 1.9464 0
M  V30 33 H 1.9894 -3.2237 -2.2073 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 3 21 22
M  V30 22 1 7 8
M  V30 23 1 16 17
M  V30 24 1 19 20
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 9 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01006

>  <SMILES>
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N

$$$$
DB01032
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0798 1.5983 1.1186 0
M  V30 2 O 1.2003 2.4859 0.8882 0
M  V30 3 O -0.8452 1.8312 2.2076 0
M  V30 4 N 0.6758 0.0065 1.2481 0
M  V30 5 C -0.8803 1.5507 -0.3861 0
M  V30 6 C -0.3127 -1.0639 1.529 0
M  V30 7 C 1.7717 -0.3792 0.3239 0
M  V30 8 C -0.3025 1.9582 -1.5931 0
M  V30 9 C -2.2271 1.1766 -0.3337 0
M  V30 10 C 0.2887 -2.1062 2.4714 0
M  V30 11 C 3.1038 -0.3188 1.0685 0
M  V30 12 C -1.0657 1.948 -2.764 0
M  V30 13 C -2.9866 1.167 -1.5062 0
M  V30 14 C -0.7313 -3.1692 2.8477 0
M  V30 15 C 4.2623 -0.7153 0.168 0
M  V30 16 C -2.4087 1.5477 -2.7257 0
M  V30 17 C -3.2568 1.5204 -3.9424 0
M  V30 18 O -4.4237 1.1784 -3.9885 0
M  V30 19 O -2.5993 1.9187 -5.0451 0
M  V30 20 H -0.6361 -1.5292 0.5907 0
M  V30 21 H -1.2045 -0.6466 2.0079 0
M  V30 22 H 1.8017 0.2788 -0.5495 0
M  V30 23 H 1.6061 -1.3889 -0.0695 0
M  V30 24 H 0.7327 2.2914 -1.6303 0
M  V30 25 H -2.6933 0.9031 0.6107 0
M  V30 26 H 1.151 -2.5941 2.0036 0
M  V30 27 H 0.6554 -1.6173 3.382 0
M  V30 28 H 3.2765 0.6932 1.4524 0
M  V30 29 H 3.0802 -0.9839 1.9394 0
M  V30 30 H -0.6073 2.2631 -3.699 0
M  V30 31 H -4.0344 0.8724 -1.465 0
M  V30 32 H -0.2802 -3.9066 3.5189 0
M  V30 33 H -1.5907 -2.725 3.3601 0
M  V30 34 H -1.0946 -3.6953 1.9591 0
M  V30 35 H 5.2059 -0.665 0.7201 0
M  V30 36 H 4.1391 -1.7382 -0.2017 0
M  V30 37 H 4.3366 -0.0442 -0.6935 0
M  V30 38 H -3.2719 1.8582 -5.756 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 13 16
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 14 34
M  V30 35 1 15 35
M  V30 36 1 15 36
M  V30 37 1 15 37
M  V30 38 1 19 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01032

>  <SMILES>
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O

$$$$
DB01644
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3249 -1.0398 -0.3198 0
M  V30 2 C -3.6829 -0.9175 -1.3477 0
M  V30 3 O -4.2982 -0.9451 -2.5469 0
M  V30 4 C -2.1951 -0.7398 -1.4897 0
M  V30 5 C -1.504 -0.6466 -0.1282 0
M  V30 6 C 0.0403 -0.6984 -0.2003 0
M  V30 7 C 0.631 0.5142 -0.8862 0
M  V30 8 C 0.5912 -0.8222 1.2063 0
M  V30 9 C 1.0851 1.5881 -0.1099 0
M  V30 10 C 0.7309 0.5977 -2.2836 0
M  V30 11 C 1.0539 0.3228 1.8661 0
M  V30 12 C 0.6016 -2.052 1.8822 0
M  V30 13 O 1.0907 1.5602 1.2657 0
M  V30 14 C 1.5763 2.7459 -0.7126 0
M  V30 15 C 1.2362 1.7506 -2.89 0
M  V30 16 C 1.5 0.2511 3.185 0
M  V30 17 C 1.0602 -2.1285 3.1995 0
M  V30 18 C 1.6472 2.8183 -2.0978 0
M  V30 19 C 1.5019 -0.9741 3.8402 0
M  V30 20 O 2.1405 3.9631 -2.6508 0
M  V30 21 O 1.9511 -1.0061 5.1277 0
M  V30 22 H -5.2465 -1.0561 -2.3229 0
M  V30 23 H -2.028 0.1771 -2.0631 0
M  V30 24 H -1.8064 -1.5973 -2.0494 0
M  V30 25 H -1.8617 -1.4767 0.4965 0
M  V30 26 H -1.8337 0.2706 0.3798 0
M  V30 27 H 0.357 -1.5904 -0.7581 0
M  V30 28 H 0.4111 -0.232 -2.9095 0
M  V30 29 H 0.2424 -2.9526 1.3897 0
M  V30 30 H 1.917 3.5783 -0.1041 0
M  V30 31 H 1.2988 1.7975 -3.9728 0
M  V30 32 H 1.8512 1.1431 3.6946 0
M  V30 33 H 1.0584 -3.0878 3.7075 0
M  V30 34 H 2.1397 3.8693 -3.6173 0
M  V30 35 H 1.8866 -1.9171 5.4578 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 11 13
M  V30 22 1 15 18
M  V30 23 1 17 19
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 10 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01644

>  <SMILES>
OC(=O)CCC1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

$$$$
DB01048
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.2192 -4.0597 -0.8745 0
M  V30 2 C -3.0358 -4.2826 -1.6317 0
M  V30 3 C -2.5453 -2.975 -2.2527 0 CFG=2
M  V30 4 C -1.2859 -3.1236 -3.0529 0
M  V30 5 C -2.1565 -1.9291 -1.1907 0
M  V30 6 C -0.4134 -2.1444 -2.7899 0
M  V30 7 C -0.9399 -1.1832 -1.7617 0 CFG=2
M  V30 8 N 0.0319 -0.8246 -0.7463 0
M  V30 9 C 0.2212 0.4331 -0.2403 0
M  V30 10 C 0.9007 -1.663 -0.0952 0
M  V30 11 N -0.4222 1.5605 -0.5744 0
M  V30 12 C 1.2255 0.2932 0.6991 0
M  V30 13 N 1.6456 -1.0202 0.7803 0
M  V30 14 C 0.0231 2.6158 0.1235 0
M  V30 15 C 1.6262 1.4564 1.3808 0
M  V30 16 N 0.9898 2.615 1.0568 0
M  V30 17 N -0.5641 3.8203 -0.1383 0
M  V30 18 N 2.6408 1.3864 2.3476 0
M  V30 19 C 3.1837 2.4694 3.1501 0
M  V30 20 C 3.3912 3.867 2.6446 0
M  V30 21 C 2.3616 3.5945 3.7072 0
M  V30 22 H -4.9251 -3.8095 -1.4953 0
M  V30 23 H -2.2832 -4.7128 -0.9619 0
M  V30 24 H -3.2562 -5.0281 -2.4037 0
M  V30 25 H -3.3336 -2.5605 -2.8942 0
M  V30 26 H -1.1303 -3.8982 -3.7932 0
M  V30 27 H -2.985 -1.2386 -0.9932 0
M  V30 28 H -1.9176 -2.4116 -0.2334 0
M  V30 29 H 0.5406 -2.0227 -3.2868 0
M  V30 30 H -1.2534 -0.2659 -2.2745 0
M  V30 31 H 0.947 -2.7264 -0.2956 0
M  V30 32 H -0.2374 4.6152 0.3832 0
M  V30 33 H -1.2925 3.8603 -0.8273 0
M  V30 34 H 2.9929 0.4374 2.4545 0
M  V30 35 H 3.964 2.0923 3.8095 0
M  V30 36 H 3.0443 4.1197 1.6506 0
M  V30 37 H 4.3002 4.3792 2.936 0
M  V30 38 H 2.5737 3.9222 4.7177 0
M  V30 39 H 1.316 3.6621 3.4342 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 1 12 13
M  V30 23 1 15 16
M  V30 24 1 20 21
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 2 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 10 31
M  V30 35 1 17 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 19 35
M  V30 39 1 20 36
M  V30 40 1 20 37
M  V30 41 1 21 38
M  V30 42 1 21 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01048

>  <SMILES>
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1

$$$$
DB01456
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3406 -0.4032 5.171 0
M  V30 2 C -1.8427 -0.6082 4.0634 0
M  V30 3 C -2.6967 -0.9812 2.8627 0
M  V30 4 C -0.345 -0.5094 3.8442 0
M  V30 5 C -1.9802 -0.4981 1.6228 0
M  V30 6 C 0.07 -1.4593 2.7222 0
M  V30 7 C -2.4894 0.5051 0.8858 0
M  V30 8 C -0.6033 -1.124 1.3521 0 CFG=2
M  V30 9 C -1.7944 1.1522 -0.2693 0
M  V30 10 C 0.2808 -0.1226 0.5101 0 CFG=2
M  V30 11 C -0.824 -2.4568 0.5978 0
M  V30 12 C -0.5159 0.4304 -0.7178 0 CFG=2
M  V30 13 C 1.6737 -0.6844 0.0981 0
M  V30 14 C 0.39 1.366 -1.5223 0 CFG=1
M  V30 15 C 2.4781 0.2391 -0.8348 0
M  V30 16 C 1.6464 0.6456 -2.0453 0 CFG=2
M  V30 17 C -0.164 2.0887 -2.7455 0
M  V30 18 C 2.2001 1.7674 -2.9052 0
M  V30 19 C 1.3966 -0.5472 -2.9857 0
M  V30 20 C 1.0962 2.6995 -3.3764 0
M  V30 21 O 3.3787 1.8966 -3.2071 0
M  V30 22 H -3.6778 -0.5072 2.9758 0
M  V30 23 H -2.8379 -2.0657 2.8428 0
M  V30 24 H 0.1606 -0.7947 4.7726 0
M  V30 25 H -0.0868 0.5278 3.6089 0
M  V30 26 H -0.2078 -2.4778 3.0294 0
M  V30 27 H 1.1602 -1.4691 2.6468 0
M  V30 28 H -3.452 0.9393 1.1533 0
M  V30 29 H -1.5645 2.1846 0.0232 0
M  V30 30 H -2.4903 1.2121 -1.1147 0
M  V30 31 H 0.4931 0.7416 1.1595 0
M  V30 32 H 0.1108 -3.0134 0.4794 0
M  V30 33 H -1.5103 -3.1164 1.1425 0
M  V30 34 H -1.2573 -2.3067 -0.3955 0
M  V30 35 H -0.8215 -0.4034 -1.3591 0
M  V30 36 H 1.5607 -1.6543 -0.3949 0
M  V30 37 H 2.2859 -0.8639 0.9874 0
M  V30 38 H 0.7094 2.1638 -0.829 0
M  V30 39 H 3.3987 -0.267 -1.1498 0
M  V30 40 H 2.8001 1.1278 -0.2765 0
M  V30 41 H -0.8891 2.8657 -2.4839 0
M  V30 42 H -0.6542 1.3952 -3.4372 0
M  V30 43 H 0.8223 -1.3485 -2.5135 0
M  V30 44 H 0.8634 -0.256 -3.8971 0
M  V30 45 H 2.351 -0.9779 -3.3118 0
M  V30 46 H 1.2877 3.7015 -2.9819 0
M  V30 47 H 1.0336 2.7148 -4.4664 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 6 8
M  V30 22 1 10 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 10 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01456

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

$$$$
DB01541
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.368 0.4826 -5.8848 0
M  V30 2 C 1.1332 0.6792 -4.6992 0
M  V30 3 C -0.196 0.3976 -4.1214 0
M  V30 4 C 2.1693 1.1963 -3.7869 0
M  V30 5 C -0.4726 0.6298 -2.8255 0
M  V30 6 C 1.8966 1.4306 -2.4963 0
M  V30 7 C 0.5413 1.2133 -1.8311 0 CFG=2
M  V30 8 C -1.8207 0.2557 -2.2624 0
M  V30 9 C 0.6747 0.2015 -0.6322 0 CFG=2
M  V30 10 C 0.0587 2.6089 -1.3766 0
M  V30 11 C -1.6615 -0.7262 -1.1061 0
M  V30 12 C -0.7187 -0.18 -0.0232 0 CFG=1
M  V30 13 C 1.6753 0.6434 0.474 0
M  V30 14 C -0.5017 -1.2017 1.0973 0 CFG=1
M  V30 15 C 1.7657 -0.342 1.6539 0
M  V30 16 C 0.382 -0.6557 2.236 0 CFG=2
M  V30 17 C -1.7125 -1.7752 1.83 0
M  V30 18 C 0.3428 -1.8715 3.1842 0 CFG=2
M  V30 19 C -0.1791 0.6054 2.9403 0
M  V30 20 C -1.1261 -2.3379 3.1382 0
M  V30 21 O 0.7789 -1.591 4.5001 0
M  V30 22 H -0.9179 -0.0255 -4.8106 0
M  V30 23 H 3.1442 1.383 -4.2204 0
M  V30 24 H 2.6968 1.8395 -1.8834 0
M  V30 25 H -2.3448 1.1569 -1.9239 0
M  V30 26 H -2.4604 -0.2005 -3.0278 0
M  V30 27 H 1.0943 -0.7279 -1.0519 0
M  V30 28 H 0.8033 3.1155 -0.7518 0
M  V30 29 H -0.1286 3.2623 -2.2387 0
M  V30 30 H -0.8702 2.5678 -0.8001 0
M  V30 31 H -2.6502 -0.9287 -0.6779 0
M  V30 32 H -1.2791 -1.6825 -1.4866 0
M  V30 33 H -1.1912 0.7149 0.3961 0
M  V30 34 H 1.4061 1.6339 0.8543 0
M  V30 35 H 2.6821 0.7388 0.0533 0
M  V30 36 H 0.0116 -2.065 0.6412 0
M  V30 37 H 2.4265 0.0681 2.427 0
M  V30 38 H 2.2427 -1.2649 1.2991 0
M  V30 39 H -2.2111 -2.5578 1.2492 0
M  V30 40 H -2.4549 -0.9991 2.0473 0
M  V30 41 H 0.9823 -2.6746 2.797 0
M  V30 42 H -0.3162 1.4476 2.257 0
M  V30 43 H -1.1483 0.4223 3.4152 0
M  V30 44 H 0.5059 0.9446 3.7261 0
M  V30 45 H -1.1718 -3.4328 3.1463 0
M  V30 46 H -1.7025 -1.9905 4.0029 0
M  V30 47 H 0.1055 -1.0475 4.9423 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 6 24
M  V30 28 1 8 25
M  V30 29 1 8 26
M  V30 30 1 9 27
M  V30 31 1 10 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 13 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 15 38
M  V30 42 1 17 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01541

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01451
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.5235 0.0806 3.7955 0
M  V30 2 C -3.5711 -0.0674 3.0333 0
M  V30 3 C -2.2942 -0.6056 3.5636 0
M  V30 4 C -3.672 0.2286 1.5535 0
M  V30 5 C -1.2554 -0.8588 2.7532 0
M  V30 6 C -2.2896 0.5335 0.9692 0 CFG=1
M  V30 7 C -1.2524 -0.6029 1.2498 0 CFG=1
M  V30 8 C -2.377 0.9032 -0.5138 0
M  V30 9 C 0.145 -0.0926 0.7312 0 CFG=2
M  V30 10 C -1.6468 -1.9411 0.581 0
M  V30 11 C -1.0181 1.3563 -1.0395 0
M  V30 12 C 0.0823 0.3191 -0.7813 0 CFG=1
M  V30 13 C 1.3384 -1.0517 1.0134 0
M  V30 14 C 1.4603 0.8476 -1.1917 0 CFG=1
M  V30 15 C 2.6812 -0.561 0.4393 0
M  V30 16 C 2.5534 -0.2295 -1.0432 0 CFG=2
M  V30 17 C 1.6769 1.4075 -2.5937 0
M  V30 18 C 3.7039 0.5378 -1.6694 0
M  V30 19 C 2.3648 -1.5032 -1.8878 0
M  V30 20 C 3.2025 1.5755 -2.6597 0
M  V30 21 O 4.8872 0.3346 -1.4328 0
M  V30 22 H -2.268 -0.8184 4.6263 0
M  V30 23 H -4.3184 1.1062 1.4328 0
M  V30 24 H -4.1547 -0.6177 1.0552 0
M  V30 25 H -0.3768 -1.3155 3.2015 0
M  V30 26 H -1.9323 1.4369 1.4917 0
M  V30 27 H -2.7475 0.059 -1.1061 0
M  V30 28 H -3.0973 1.7189 -0.653 0
M  V30 29 H 0.3724 0.8249 1.2978 0
M  V30 30 H -2.633 -2.2877 0.9099 0
M  V30 31 H -0.9444 -2.7423 0.8361 0
M  V30 32 H -1.6813 -1.8735 -0.5092 0
M  V30 33 H -1.1048 1.5545 -2.1142 0
M  V30 34 H -0.749 2.3086 -0.5641 0
M  V30 35 H -0.1555 -0.5602 -1.3893 0
M  V30 36 H 1.1277 -2.0468 0.6099 0
M  V30 37 H 1.4731 -1.1789 2.0926 0
M  V30 38 H 1.6933 1.6808 -0.5055 0
M  V30 39 H 3.4517 -1.3247 0.601 0
M  V30 40 H 3.0127 0.3232 0.9994 0
M  V30 41 H 1.3226 0.7152 -3.3651 0
M  V30 42 H 1.1706 2.3656 -2.7479 0
M  V30 43 H 3.2081 -2.1874 -1.7337 0
M  V30 44 H 2.3331 -1.2915 -2.962 0
M  V30 45 H 1.4527 -2.0503 -1.6352 0
M  V30 46 H 3.5044 2.5685 -2.314 0
M  V30 47 H 3.5859 1.3784 -3.663 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 7 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01451

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

$$$$
DB01536
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.8154 0.1611 -0.5642 0
M  V30 2 C -4.6553 0.0668 -0.1716 0
M  V30 3 C -3.7006 -0.7834 -0.9185 0
M  V30 4 C -4.179 0.7157 1.1004 0
M  V30 5 C -2.4108 -0.8931 -0.5526 0
M  V30 6 C -2.7103 1.0973 0.9847 0
M  V30 7 C -1.7806 -0.0895 0.5933 0 CFG=2
M  V30 8 C -1.5141 -1.8728 -1.2722 0
M  V30 9 C -0.3959 0.4998 0.1215 0 CFG=2
M  V30 10 C -1.6259 -1.0277 1.8114 0
M  V30 11 C -0.2094 -1.2302 -1.7257 0
M  V30 12 C 0.5223 -0.5723 -0.5498 0 CFG=1
M  V30 13 C 0.3536 1.3069 1.2197 0
M  V30 14 C 1.8142 0.1144 -1.0009 0 CFG=1
M  V30 15 C 1.7277 1.8403 0.7737 0
M  V30 16 C 2.5836 0.7218 0.1893 0 CFG=2
M  V30 17 C 2.8713 -0.6769 -1.7635 0
M  V30 18 C 3.8386 1.1443 -0.5527 0
M  V30 19 C 3.0307 -0.2699 1.279 0
M  V30 20 C 4.0661 0.2881 -1.7871 0
M  V30 21 O 4.5911 2.0404 -0.1945 0
M  V30 22 H -4.131 -1.3487 -1.7381 0
M  V30 23 H -4.7725 1.6205 1.2724 0
M  V30 24 H -4.3557 0.0284 1.9336 0
M  V30 25 H -2.6265 1.8908 0.2287 0
M  V30 26 H -2.3919 1.541 1.9357 0
M  V30 27 H -1.2953 -2.7127 -0.6012 0
M  V30 28 H -2.0169 -2.3021 -2.1476 0
M  V30 29 H -0.6258 1.2321 -0.6699 0
M  V30 30 H -2.5664 -1.5399 2.0465 0
M  V30 31 H -0.8754 -1.8061 1.6428 0
M  V30 32 H -1.3313 -0.4766 2.7106 0
M  V30 33 H 0.4224 -2.0024 -2.1793 0
M  V30 34 H -0.415 -0.4871 -2.507 0
M  V30 35 H 0.765 -1.3588 0.1731 0
M  V30 36 H 0.4916 0.6887 2.1125 0
M  V30 37 H -0.2509 2.1662 1.5304 0
M  V30 38 H 1.5156 0.9326 -1.6794 0
M  V30 39 H 2.2338 2.3122 1.6248 0
M  V30 40 H 1.5834 2.6361 0.0312 0
M  V30 41 H 3.1277 -1.6094 -1.2493 0
M  V30 42 H 2.5549 -0.9327 -2.7795 0
M  V30 43 H 2.1917 -0.7758 1.7639 0
M  V30 44 H 3.5909 0.2556 2.062 0
M  V30 45 H 3.6999 -1.0447 0.8897 0
M  V30 46 H 4.0363 0.9298 -2.6723 0
M  V30 47 H 5.0162 -0.2463 -1.7245 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01536

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

$$$$
DB01565
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0533 2.0264 1.6209 0
M  V30 2 C -0.2657 1.6322 1.6065 0
M  V30 3 C 1.7111 0.9849 0.8169 0 CFG=2
M  V30 4 C -1.2468 2.0116 2.4919 0
M  V30 5 C -0.521 0.6734 0.6476 0
M  V30 6 C 0.6791 0.4844 -0.2178 0 CFG=2
M  V30 7 C 2.326 -0.1128 1.7396 0 CFG=1
M  V30 8 O -1.0135 2.9444 3.4526 0
M  V30 9 C -2.4876 1.378 2.423 0
M  V30 10 C -1.7113 -0.0288 0.5877 0
M  V30 11 C 0.7568 -0.964 -0.697 0 CFG=2
M  V30 12 C 0.5542 1.4212 -1.4498 0
M  V30 13 O 1.6012 -0.3489 2.951 0
M  V30 14 C 2.4987 -1.4584 1.0314 0
M  V30 15 C -2.7139 0.3439 1.4879 0
M  V30 16 C -1.8059 -1.2068 -0.3491 0
M  V30 17 C -0.6182 -1.282 -1.3665 0 CFG=1
M  V30 18 C 1.189 -1.9415 0.3992 0
M  V30 19 C 0.0963 0.6806 -2.7205 0
M  V30 20 N -0.9353 -0.3219 -2.4572 0
M  V30 21 C -1.3477 -1.0009 -3.6825 0
M  V30 22 H 2.5475 1.4602 0.2884 0
M  V30 23 H 3.3098 0.2407 2.0695 0
M  V30 24 H -0.077 3.2011 3.3511 0
M  V30 25 H -3.2724 1.6571 3.1214 0
M  V30 26 H 1.5421 -1.042 -1.4635 0
M  V30 27 H 1.528 1.8732 -1.6771 0
M  V30 28 H -0.1333 2.2551 -1.2543 0
M  V30 29 H 0.6494 -0.3763 2.7541 0
M  V30 30 H 2.8365 -2.2145 1.7504 0
M  V30 31 H 3.2713 -1.3725 0.2578 0
M  V30 32 H -3.6724 -0.1701 1.4859 0
M  V30 33 H -2.766 -1.1839 -0.88 0
M  V30 34 H -1.8006 -2.1206 0.2585 0
M  V30 35 H -0.5728 -2.3047 -1.7641 0
M  V30 36 H 0.4217 -2.0602 1.1712 0
M  V30 37 H 1.3443 -2.9338 -0.0409 0
M  V30 38 H 0.9669 0.2174 -3.2039 0
M  V30 39 H -0.2819 1.4289 -3.4284 0
M  V30 40 H -0.5324 -1.5909 -4.1159 0
M  V30 41 H -2.1944 -1.6688 -3.4886 0
M  V30 42 H -1.686 -0.2766 -4.4319 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 5 6
M  V30 22 1 10 15
M  V30 23 1 14 18
M  V30 24 1 16 17
M  V30 25 1 19 20
M  V30 26 1 3 22
M  V30 27 1 7 23
M  V30 28 1 8 24
M  V30 29 1 9 25
M  V30 30 1 11 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 14 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 16 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 18 36
M  V30 41 1 18 37
M  V30 42 1 19 38
M  V30 43 1 19 39
M  V30 44 1 21 40
M  V30 45 1 21 41
M  V30 46 1 21 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01565

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O

$$$$
DB01542
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5266 -1.7365 0.3155 0
M  V30 2 C -2.6178 -0.6177 -0.1651 0
M  V30 3 O -1.5967 0.1986 -0.5224 0
M  V30 4 C -3.9339 0.0533 -0.4621 0
M  V30 5 C -0.1751 -0.146 -0.3595 0 CFG=1
M  V30 6 C -4.2611 -0.024 -1.9397 0
M  V30 7 C 0.5186 1.0133 -1.1256 0
M  V30 8 C 0.125 -0.3353 1.1663 0 CFG=1
M  V30 9 C 0.1639 -1.4611 -1.1041 0
M  V30 10 C 1.6346 1.7286 -0.67 0
M  V30 11 C 0.0187 1.3741 -2.4006 0
M  V30 12 C 1.5188 -0.9453 1.4277 0
M  V30 13 C -0.1551 0.9296 2.0159 0
M  V30 14 C 1.5855 -1.9279 -0.8004 0
M  V30 15 C 2.2141 2.7511 -1.4338 0
M  V30 16 C 0.5937 2.3929 -3.1652 0
M  V30 17 N 1.7498 -2.162 0.6369 0
M  V30 18 C -0.3267 0.773 3.5084 0
M  V30 19 C 1.6945 3.0838 -2.6791 0
M  V30 20 C 3.0716 -2.7208 0.9215 0
M  V30 21 C -0.504 -0.3554 4.207 0
M  V30 22 H -3.8944 1.0927 -0.1178 0
M  V30 23 H -4.7129 -0.444 0.1263 0
M  V30 24 H -5.2365 0.4299 -2.1393 0
M  V30 25 H -4.2889 -1.064 -2.2811 0
M  V30 26 H -3.5106 0.5018 -2.5388 0
M  V30 27 H -0.5863 -1.091 1.5199 0
M  V30 28 H -0.5246 -2.2632 -0.8175 0
M  V30 29 H 0.0301 -1.3598 -2.1881 0
M  V30 30 H 2.1001 1.5275 0.2849 0
M  V30 31 H -0.8425 0.8524 -2.816 0
M  V30 32 H 1.5911 -1.2114 2.4888 0
M  V30 33 H 2.3187 -0.2226 1.2512 0
M  V30 34 H 0.6574 1.6497 1.8819 0
M  V30 35 H -1.0638 1.4244 1.6519 0
M  V30 36 H 2.3232 -1.2075 -1.1745 0
M  V30 37 H 1.7521 -2.8656 -1.3452 0
M  V30 38 H 3.0781 3.2878 -1.0488 0
M  V30 39 H 0.1783 2.6421 -4.138 0
M  V30 40 H -0.3212 1.7103 4.0654 0
M  V30 41 H 2.1469 3.8773 -3.2672 0
M  V30 42 H 3.1721 -2.9498 1.9883 0
M  V30 43 H 3.8789 -2.0361 0.6375 0
M  V30 44 H 3.2147 -3.6649 0.3843 0
M  V30 45 H -0.5487 -1.3357 3.7439 0
M  V30 46 H -0.6262 -0.3214 5.286 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 14 17
M  V30 22 1 16 19
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 16 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 21 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01542

>  <SMILES>
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1

$$$$
DB00942
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3457 -2.0587 1.6625 0
M  V30 2 C -0.9625 -0.8157 1.0352 0 CFG=2
M  V30 3 C -1.349 0.3239 1.9925 0
M  V30 4 C -1.6771 -0.7854 -0.3517 0
M  V30 5 C 0.5848 -0.8841 0.8914 0
M  V30 6 C -1.8995 1.5402 1.556 0
M  V30 7 C -1.1061 0.1811 3.3744 0
M  V30 8 C -3.2028 -0.9689 -0.3061 0
M  V30 9 C -1.28 -1.9263 -1.3033 0
M  V30 10 C 1.2164 0.317 0.1697 0
M  V30 11 C -2.2201 2.556 2.4628 0
M  V30 12 C -1.4251 1.1952 4.2799 0
M  V30 13 C -3.5795 -1.244 -1.7566 0
M  V30 14 C -2.375 -1.9547 -2.367 0
M  V30 15 N 2.6886 0.2417 0.1179 0
M  V30 16 C -1.9865 2.3823 3.8234 0
M  V30 17 C 3.2884 1.5427 -0.2223 0
M  V30 18 C 3.2059 -0.8051 -0.777 0
M  V30 19 C 3.1038 1.9461 -1.6874 0
M  V30 20 C 3.0278 -0.4992 -2.2668 0
M  V30 21 C 3.6165 0.8605 -2.6274 0
M  V30 22 H -2.1697 -1.8925 2.1526 0
M  V30 23 H -1.4582 0.1594 -0.866 0
M  V30 24 H 1.0427 -0.9854 1.8855 0
M  V30 25 H 0.8422 -1.8185 0.3797 0
M  V30 26 H -2.0851 1.7332 0.5034 0
M  V30 27 H -0.6509 -0.7324 3.7562 0
M  V30 28 H -3.487 -1.8299 0.3094 0
M  V30 29 H -3.7308 -0.0928 0.0798 0
M  V30 30 H -0.2958 -1.7699 -1.7551 0
M  V30 31 H -1.2576 -2.8894 -0.78 0
M  V30 32 H 0.794 0.4282 -0.8331 0
M  V30 33 H 0.9408 1.2199 0.727 0
M  V30 34 H -2.6483 3.488 2.1022 0
M  V30 35 H -1.2272 1.0576 5.3398 0
M  V30 36 H -3.7582 -0.3 -2.2848 0
M  V30 37 H -4.4928 -1.8421 -1.8325 0
M  V30 38 H -2.0499 -1.4317 -3.2733 0
M  V30 39 H -2.6154 -2.9843 -2.6516 0
M  V30 40 H -2.233 3.1744 4.5253 0
M  V30 41 H 4.3624 1.4963 0.0012 0
M  V30 42 H 2.892 2.3291 0.4317 0
M  V30 43 H 2.7659 -1.7804 -0.5466 0
M  V30 44 H 4.2778 -0.9269 -0.571 0
M  V30 45 H 3.6417 2.8812 -1.8809 0
M  V30 46 H 2.0453 2.1436 -1.8943 0
M  V30 47 H 1.9653 -0.5244 -2.5351 0
M  V30 48 H 3.5189 -1.278 -2.8614 0
M  V30 49 H 3.3713 1.1137 -3.6646 0
M  V30 50 H 4.7103 0.8106 -2.5601 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 12 16
M  V30 22 1 13 14
M  V30 23 1 20 21
M  V30 24 1 1 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 20 48
M  V30 51 1 21 49
M  V30 52 1 21 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00942

>  <SMILES>
OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1

$$$$
DB01481
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9295 -1.4469 -5.6359 0
M  V30 2 C -1.5775 -1.269 -4.4719 0
M  V30 3 C -2.5681 -1.4384 -3.3804 0
M  V30 4 C -0.1481 -0.9366 -4.1062 0
M  V30 5 C -2.2086 -1.3347 -2.0919 0
M  V30 6 C -0.0908 -0.2122 -2.758 0 CFG=1
M  V30 7 C -0.7969 -1.0109 -1.6135 0 CFG=1
M  V30 8 C 1.3412 0.1936 -2.4005 0
M  V30 9 C -0.7934 -0.0905 -0.3345 0 CFG=2
M  V30 10 C -0.1122 -2.3693 -1.3313 0
M  V30 11 C 1.3605 1.0501 -1.1381 0
M  V30 12 C 0.6579 0.3656 0.0424 0 CFG=1
M  V30 13 C -1.5401 -0.6801 0.8962 0
M  V30 14 C 0.579 1.2966 1.2576 0 CFG=1
M  V30 15 C -1.4845 0.2245 2.1416 0
M  V30 16 C -0.0433 0.6144 2.4917 0 CFG=2
M  V30 17 C 1.8603 1.9218 1.805 0
M  V30 18 C 0.0829 1.7715 3.5037 0 CFG=2
M  V30 19 C 0.7226 -0.636 2.9923 0
M  V30 20 C 1.4835 2.3571 3.2335 0
M  V30 21 O -0.0872 1.3801 4.8522 0
M  V30 22 H -3.5781 -1.6891 -3.6837 0
M  V30 23 H 0.2513 -0.2796 -4.888 0
M  V30 24 H 0.4409 -1.8587 -4.106 0
M  V30 25 H -2.9728 -1.5371 -1.346 0
M  V30 26 H -0.6527 0.7271 -2.8943 0
M  V30 27 H 1.7818 0.7701 -3.2232 0
M  V30 28 H 1.9762 -0.6892 -2.2664 0
M  V30 29 H -1.3509 0.8213 -0.6032 0
M  V30 30 H -0.0793 -3.0041 -2.2238 0
M  V30 31 H -0.6537 -2.9439 -0.5716 0
M  V30 32 H 0.9175 -2.2578 -0.9825 0
M  V30 33 H 2.4022 1.2731 -0.8796 0
M  V30 34 H 0.8762 2.0122 -1.3502 0
M  V30 35 H 1.2577 -0.5115 0.3072 0
M  V30 36 H -2.5971 -0.8364 0.657 0
M  V30 37 H -1.1356 -1.6636 1.1531 0
M  V30 38 H -0.0671 2.1414 0.9644 0
M  V30 39 H -1.9642 -0.2826 2.9874 0
M  V30 40 H -2.081 1.1248 1.9438 0
M  V30 41 H 2.6813 1.1967 1.8309 0
M  V30 42 H 2.1901 2.7752 1.2038 0
M  V30 43 H -0.67 2.5418 3.2945 0
M  V30 44 H 1.7459 -0.4025 3.3027 0
M  V30 45 H 0.2156 -1.0767 3.8587 0
M  V30 46 H 0.7936 -1.4216 2.2356 0
M  V30 47 H 1.4542 3.4497 3.3131 0
M  V30 48 H 2.2295 2.0069 3.9555 0
M  V30 49 H 0.689 0.8642 5.1269 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01481

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

$$$$
DB01708
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1352 1.2853 4.1014 0
M  V30 2 C -2.9821 0.6217 3.0847 0
M  V30 3 C -2.006 0.9577 1.9715 0 CFG=2
M  V30 4 C -3.7768 -0.6333 2.7639 0
M  V30 5 C -1.818 -0.4618 1.4044 0 CFG=1
M  V30 6 C -0.6332 1.4665 2.3984 0
M  V30 7 C -2.7198 1.9607 1.047 0
M  V30 8 C -3.2242 -1.0514 1.3932 0
M  V30 9 C -0.9858 -0.4645 0.1198 0 CFG=1
M  V30 10 C 0.3346 1.4919 1.2022 0
M  V30 11 C 0.4152 0.1503 0.419 0 CFG=2
M  V30 12 C -0.8319 -1.8896 -0.4314 0
M  V30 13 C 1.3086 0.2154 -0.884 0 CFG=2
M  V30 14 C 0.2598 -2.023 -1.4454 0
M  V30 15 C 1.2103 -1.0988 -1.6748 0
M  V30 16 C 2.7879 0.443 -0.4516 0
M  V30 17 C 0.8629 1.3683 -1.8154 0
M  V30 18 C 2.2523 -1.3298 -2.7484 0
M  V30 19 C 3.8086 0.2627 -1.5746 0
M  V30 20 C 3.6742 -1.1071 -2.2306 0 CFG=2
M  V30 21 O 4.6049 -1.1829 -3.3082 0
M  V30 22 H -3.5617 -1.391 3.5229 0
M  V30 23 H -4.8468 -0.4196 2.7184 0
M  V30 24 H -1.2549 -1.0584 2.1437 0
M  V30 25 H -0.7099 2.471 2.8325 0
M  V30 26 H -0.2178 0.8282 3.1892 0
M  V30 27 H -2.8102 2.9347 1.5433 0
M  V30 28 H -2.1893 2.1226 0.105 0
M  V30 29 H -3.7393 1.6466 0.7982 0
M  V30 30 H -3.8302 -0.6356 0.5809 0
M  V30 31 H -3.2239 -2.1404 1.2846 0
M  V30 32 H -1.4953 0.1355 -0.6427 0
M  V30 33 H 0.027 2.304 0.5369 0
M  V30 34 H 1.3287 1.7618 1.5763 0
M  V30 35 H 0.9085 -0.5547 1.1083 0
M  V30 36 H -0.6259 -2.5984 0.3803 0
M  V30 37 H -1.7785 -2.1995 -0.8905 0
M  V30 38 H 0.2492 -2.9448 -2.0242 0
M  V30 39 H 3.0469 -0.2581 0.3535 0
M  V30 40 H 2.9126 1.4498 -0.0351 0
M  V30 41 H -0.2035 1.308 -2.0556 0
M  V30 42 H 1.4012 1.365 -2.7691 0
M  V30 43 H 1.0513 2.3483 -1.3651 0
M  V30 44 H 2.1837 -2.3443 -3.1622 0
M  V30 45 H 2.0581 -0.6654 -3.5998 0
M  V30 46 H 3.701 1.055 -2.3258 0
M  V30 47 H 4.8236 0.3792 -1.1745 0
M  V30 48 H 3.9384 -1.8873 -1.5061 0
M  V30 49 H 4.5401 -2.0765 -3.6866 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 5 8
M  V30 22 1 10 11
M  V30 23 2 14 15
M  V30 24 1 19 20
M  V30 25 1 4 22
M  V30 26 1 4 23
M  V30 27 1 5 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 14 38
M  V30 42 1 16 39
M  V30 43 1 16 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 9 11 13 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01708

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

$$$$
DB01543
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.34 -2.0878 4.179 0
M  V30 2 C -3.624 -1.89 3.2011 0
M  V30 3 C -3.4957 -0.5203 2.6523 0
M  V30 4 C -2.9368 -3.0064 2.4595 0
M  V30 5 C -2.6572 -0.2546 1.6358 0
M  V30 6 C -1.5886 -2.5384 1.9372 0
M  V30 7 C -1.6947 -1.2805 1.0487 0 CFG=2
M  V30 8 C -2.6699 1.1061 0.9831 0
M  V30 9 C -0.2847 -0.6578 0.8167 0 CFG=2
M  V30 10 C -1.2671 1.6717 0.7882 0
M  V30 11 C -0.3863 0.6788 0.0215 0 CFG=1
M  V30 12 C 0.7091 -1.6575 0.1685 0
M  V30 13 C 1.0283 1.2092 -0.204 0 CFG=1
M  V30 14 C 2.0582 -1.0318 -0.2394 0
M  V30 15 C 1.8745 0.257 -1.0758 0 CFG=2
M  V30 16 C 1.2476 2.5945 -0.7964 0
M  V30 17 C 3.1668 1.0951 -1.1901 0 CFG=2
M  V30 18 C 1.2967 -0.174 -2.4675 0
M  V30 19 C 2.6973 2.5583 -1.3017 0
M  V30 20 O 3.9796 0.7154 -2.2836 0
M  V30 21 C 0.9834 0.8807 -3.5175 0
M  V30 22 H -4.1683 0.2175 3.0753 0
M  V30 23 H -2.7899 -3.8468 3.1464 0
M  V30 24 H -3.5874 -3.3363 1.6426 0
M  V30 25 H -1.1291 -3.3591 1.3746 0
M  V30 26 H -0.9321 -2.3309 2.7933 0
M  V30 27 H -2.1051 -1.5835 0.0751 0
M  V30 28 H -3.1614 1.0147 0.0059 0
M  V30 29 H -3.2628 1.8219 1.5654 0
M  V30 30 H 0.1319 -0.4121 1.8064 0
M  V30 31 H -1.343 2.6166 0.2379 0
M  V30 32 H -0.8193 1.9038 1.7631 0
M  V30 33 H -0.8673 0.4892 -0.9459 0
M  V30 34 H 0.925 -2.4704 0.872 0
M  V30 35 H 0.2396 -2.131 -0.7008 0
M  V30 36 H 1.4964 1.2629 0.7946 0
M  V30 37 H 2.6219 -0.8092 0.6764 0
M  V30 38 H 2.6547 -1.7693 -0.79 0
M  V30 39 H 0.5516 2.8193 -1.6071 0
M  V30 40 H 1.1174 3.3791 -0.0427 0
M  V30 41 H 3.7705 0.9877 -0.2798 0
M  V30 42 H 0.3757 -0.7508 -2.3339 0
M  V30 43 H 2.0065 -0.878 -2.9235 0
M  V30 44 H 2.7737 2.9531 -2.3197 0
M  V30 45 H 3.3334 3.1959 -0.6762 0
M  V30 46 H 4.7271 1.3361 -2.3226 0
M  V30 47 H 0.6755 0.3858 -4.4459 0
M  V30 48 H 0.1494 1.5169 -3.215 0
M  V30 49 H 1.8491 1.498 -3.7624 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 10 11
M  V30 23 1 14 15
M  V30 24 1 17 19
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 16 39
M  V30 43 1 16 40
M  V30 44 1 17 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01543

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

$$$$
DB01561
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.805 5.08 -2.4972 0
M  V30 2 C 0.9829 4.0513 -1.8456 0
M  V30 3 C 0.3038 3.8377 -0.5125 0
M  V30 4 C 1.9877 3.0105 -2.2788 0
M  V30 5 C -0.2336 2.4073 -0.4145 0 CFG=1
M  V30 6 C 1.4458 1.5947 -2.0947 0
M  V30 7 C 0.8588 1.3202 -0.68 0 CFG=2
M  V30 8 C -0.9689 2.1903 0.9131 0
M  V30 9 C 0.1483 -0.0849 -0.6444 0 CFG=2
M  V30 10 C 2.0085 1.3848 0.3558 0
M  V30 11 C -1.6228 0.8124 0.9657 0
M  V30 12 C -0.6204 -0.3174 0.6989 0 CFG=1
M  V30 13 C 1.07 -1.2817 -1.0078 0
M  V30 14 C -1.313 -1.6813 0.6228 0 CFG=1
M  V30 15 C 0.3753 -2.6529 -0.9096 0
M  V30 16 C -0.2975 -2.8288 0.4477 0 CFG=2
M  V30 17 C -2.208 -2.1461 1.7667 0
M  V30 18 C -1.2596 -3.9953 0.583 0
M  V30 19 C 0.7428 -2.9855 1.5722 0
M  V30 20 C -2.4758 -3.6163 1.4114 0
M  V30 21 O -1.0743 -5.1092 0.1117 0
M  V30 22 H -0.5259 4.5503 -0.4346 0
M  V30 23 H 1.0141 4.0724 0.286 0
M  V30 24 H 2.9078 3.1635 -1.7061 0
M  V30 25 H 2.2265 3.1716 -3.3359 0
M  V30 26 H -0.9872 2.3073 -1.2118 0
M  V30 27 H 2.2549 0.891 -2.3212 0
M  V30 28 H 0.6632 1.4235 -2.8462 0
M  V30 29 H -1.7481 2.9529 1.0352 0
M  V30 30 H -0.2835 2.3105 1.7601 0
M  V30 31 H -0.6175 -0.0627 -1.4364 0
M  V30 32 H 2.4647 2.3773 0.4108 0
M  V30 33 H 2.8147 0.6905 0.0978 0
M  V30 34 H 1.6771 1.1388 1.3678 0
M  V30 35 H -2.0865 0.6798 1.9502 0
M  V30 36 H -2.4339 0.772 0.2272 0
M  V30 37 H 0.0879 -0.3268 1.5338 0
M  V30 38 H 1.4385 -1.17 -2.0335 0
M  V30 39 H 1.9533 -1.2896 -0.3618 0
M  V30 40 H -1.9665 -1.6528 -0.2666 0
M  V30 41 H -0.3657 -2.7416 -1.7148 0
M  V30 42 H 1.1072 -3.4504 -1.0862 0
M  V30 43 H -3.1433 -1.5808 1.8265 0
M  V30 44 H -1.704 -2.0602 2.7355 0
M  V30 45 H 1.3869 -2.1091 1.6809 0
M  V30 46 H 1.3934 -3.8447 1.3683 0
M  V30 47 H 0.2797 -3.175 2.5466 0
M  V30 48 H -3.3707 -3.7143 0.7902 0
M  V30 49 H -2.5515 -4.2389 2.3054 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 7 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01561

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C

$$$$
DB01002
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5489 2.7472 -0.2352 0
M  V30 2 C -0.5817 1.5273 -0.1067 0
M  V30 3 N -0.9665 0.6223 -1.0851 0
M  V30 4 C -0.247 0.8054 1.2267 0 CFG=1
M  V30 5 C -1.34 0.9611 -2.397 0
M  V30 6 N 0.5147 -0.4523 0.9391 0
M  V30 7 C 0.434 1.7317 2.2456 0
M  V30 8 C -2.4402 1.804 -2.6537 0
M  V30 9 C -0.6265 0.3775 -3.4661 0
M  V30 10 C 1.9161 -0.1403 0.5963 0
M  V30 11 C 0.3793 -1.4101 2.0535 0
M  V30 12 C 1.8929 2.0115 1.8987 0
M  V30 13 C -2.7653 2.1103 -3.9856 0
M  V30 14 C -3.2832 2.4131 -1.5667 0
M  V30 15 C -0.9891 0.6909 -4.7848 0
M  V30 16 C 0.5408 -0.5432 -3.2351 0
M  V30 17 C 2.6476 0.7167 1.6292 0
M  V30 18 C 0.8828 -2.8156 1.6926 0
M  V30 19 C -2.047 1.5579 -5.0425 0
M  V30 20 C 0.5194 -3.871 2.7423 0
M  V30 21 C 1.1885 -3.6419 4.0888 0
M  V30 22 H -0.7144 -0.3408 -0.8816 0
M  V30 23 H -1.2363 0.5372 1.6251 0
M  V30 24 H -0.1061 2.6828 2.3236 0
M  V30 25 H 0.3896 1.2705 3.2403 0
M  V30 26 H 1.9287 0.3908 -0.3636 0
M  V30 27 H 2.486 -1.0557 0.407 0
M  V30 28 H -0.685 -1.5057 2.3043 0
M  V30 29 H 0.8831 -1.0473 2.9553 0
M  V30 30 H 2.3724 2.5602 2.717 0
M  V30 31 H 1.946 2.6553 1.0125 0
M  V30 32 H -3.5933 2.7814 -4.2047 0
M  V30 33 H -2.8689 3.3774 -1.2589 0
M  V30 34 H -4.3078 2.5789 -1.9188 0
M  V30 35 H -3.3617 1.7522 -0.6981 0
M  V30 36 H -0.441 0.2668 -5.623 0
M  V30 37 H 0.2342 -1.4128 -2.6452 0
M  V30 38 H 1.3446 -0.0113 -2.7171 0
M  V30 39 H 0.9495 -0.9196 -4.179 0
M  V30 40 H 2.7788 0.16 2.5642 0
M  V30 41 H 3.6533 0.9523 1.2623 0
M  V30 42 H 1.9705 -2.8149 1.5607 0
M  V30 43 H 0.4432 -3.122 0.7348 0
M  V30 44 H -2.3142 1.8021 -6.0672 0
M  V30 45 H -0.568 -3.9062 2.8764 0
M  V30 46 H 0.8233 -4.8546 2.3646 0
M  V30 47 H 0.9694 -4.4758 4.7635 0
M  V30 48 H 2.2753 -3.57 3.9807 0
M  V30 49 H 0.8264 -2.7266 4.5663 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 12 17
M  V30 22 1 15 19
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 7 24
M  V30 26 1 7 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01002

>  <SMILES>
CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

$$$$
DB01493
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5181 -1.758 3.9188 0
M  V30 2 C -0.3843 -1.3033 3.1632 0 CFG=2
M  V30 3 C -0.8623 -0.8279 1.7506 0 CFG=2
M  V30 4 C 0.5149 -2.5293 2.837 0
M  V30 5 C 0.3154 -0.2761 4.0883 0
M  V30 6 C 0.4059 -1.0666 0.9047 0 CFG=1
M  V30 7 C -1.274 0.6453 1.602 0
M  V30 8 C -2.0656 -1.7119 1.291 0
M  V30 9 C 0.8697 -2.4513 1.34 0
M  V30 10 C 1.6492 0.3174 3.6617 0
M  V30 11 C 0.1906 -0.7955 -0.588 0 CFG=1
M  V30 12 C -1.4597 1.0486 0.1271 0
M  V30 13 C -0.249 0.6884 -0.77 0 CFG=2
M  V30 14 C 1.4574 -1.0735 -1.4099 0
M  V30 15 C -0.5027 1.0131 -2.272 0 CFG=2
M  V30 16 C 1.2162 -0.7982 -2.8909 0
M  V30 17 C 0.6889 0.5945 -3.1251 0
M  V30 18 C -0.8661 2.5038 -2.4617 0
M  V30 19 C 1.234 1.3965 -4.0579 0
M  V30 20 C -0.7325 2.9511 -3.9125 0
M  V30 21 C 0.6946 2.7489 -4.4115 0
M  V30 22 H -1.188 -2.2205 4.7081 0
M  V30 23 H 1.4262 -2.5384 3.4442 0
M  V30 24 H 3.0E-4 -3.4756 3.0432 0
M  V30 25 H -0.3826 0.542 4.3089 0
M  V30 26 H 0.4782 -0.7592 5.0626 0
M  V30 27 H 1.1903 -0.3691 1.2189 0
M  V30 28 H -2.1997 0.8433 2.1558 0
M  V30 29 H -0.5154 1.3084 2.0289 0
M  V30 30 H -2.3395 -1.5571 0.2448 0
M  V30 31 H -1.8663 -2.782 1.4092 0
M  V30 32 H -2.9607 -1.4817 1.8812 0
M  V30 33 H 1.9443 -2.5904 1.1826 0
M  V30 34 H 0.3517 -3.2407 0.7841 0
M  V30 35 H 2.0763 0.89 4.4926 0
M  V30 36 H 1.542 1.0129 2.8267 0
M  V30 37 H 2.3758 -0.4527 3.3907 0
M  V30 38 H -0.5958 -1.4543 -0.9751 0
M  V30 39 H -2.3688 0.5879 -0.2758 0
M  V30 40 H -1.6324 2.1309 0.1026 0
M  V30 41 H 0.5875 1.3201 -0.4322 0
M  V30 42 H 2.2878 -0.4541 -1.0469 0
M  V30 43 H 1.7638 -2.1193 -1.2927 0
M  V30 44 H -1.3603 0.4161 -2.6143 0
M  V30 45 H 2.1489 -0.9699 -3.4413 0
M  V30 46 H 0.4846 -1.5173 -3.2807 0
M  V30 47 H -1.8972 2.6791 -2.1329 0
M  V30 48 H -0.2204 3.1339 -1.8359 0
M  V30 49 H 2.0957 1.061 -4.6304 0
M  V30 50 H -1.0104 4.0069 -4.0078 0
M  V30 51 H -1.4308 2.3797 -4.5373 0
M  V30 52 H 0.7113 2.8736 -5.5002 0
M  V30 53 H 1.3565 3.5135 -3.9883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 6 9
M  V30 22 1 12 13
M  V30 23 1 16 17
M  V30 24 1 20 21
M  V30 25 1 1 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 18 47
M  V30 51 1 18 48
M  V30 52 1 19 49
M  V30 53 1 20 50
M  V30 54 1 20 51
M  V30 55 1 21 52
M  V30 56 1 21 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 6 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01493

>  <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]

$$$$
DB01515
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3287 -0.0802 1.6055 0
M  V30 2 C -1.2044 0.2872 1.9107 0
M  V30 3 O -0.1008 0.1672 1.1372 0
M  V30 4 C -0.8597 0.943 3.2009 0
M  V30 5 C -0.2565 -0.4669 -0.1412 0 CFG=2
M  V30 6 C -1.8927 1.1908 4.1156 0
M  V30 7 C 0.4527 1.3138 3.5264 0
M  V30 8 C 1.092 -1.0196 -0.6095 0 CFG=2
M  V30 9 C -0.9252 0.4741 -1.1585 0
M  V30 10 C -1.6168 1.8037 5.3398 0
M  V30 11 C 0.7238 1.9264 4.7521 0
M  V30 12 C 2.2356 -0.0194 -0.4778 0
M  V30 13 C 1.0919 -1.3789 -2.0991 0 CFG=2
M  V30 14 C -0.7843 -0.0362 -2.5967 0 CFG=1
M  V30 15 C -0.3094 2.171 5.6564 0
M  V30 16 O 2.1148 0.9993 -1.2288 0
M  V30 17 O 3.1771 -0.3653 0.2731 0 CHG=-1
M  V30 18 N 0.6774 -0.1461 -2.8868 0 CHG=1 CFG=2
M  V30 19 C -0.0333 -2.358 -2.4575 0
M  V30 20 C -1.2581 -1.4832 -2.7661 0
M  V30 21 C 1.1051 -0.1009 -4.305 0
M  V30 22 H -0.9147 -1.3356 4.0E-4 0
M  V30 23 H -2.9158 0.9067 3.8781 0
M  V30 24 H 1.2773 1.131 2.8379 0
M  V30 25 H 1.3405 -1.9047 -0.0091 0
M  V30 26 H -1.9889 0.5819 -0.9144 0
M  V30 27 H -0.5067 1.4846 -1.069 0
M  V30 28 H -2.4211 1.9936 6.0461 0
M  V30 29 H 1.7444 2.2107 4.998 0
M  V30 30 H 2.0744 -1.7131 -2.4519 0
M  V30 31 H -1.2462 0.6551 -3.3087 0
M  V30 32 H -0.0934 2.6476 6.6095 0
M  V30 33 H 1.2029 0.6502 -2.4184 0
M  V30 34 H -0.2329 -3.081 -1.6598 0
M  V30 35 H 0.2368 -2.9338 -3.3509 0
M  V30 36 H -2.1103 -1.7242 -2.1222 0
M  V30 37 H -1.5785 -1.6587 -3.8 0
M  V30 38 H 2.1951 -0.1781 -4.3349 0
M  V30 39 H 0.6448 -0.9269 -4.8521 0
M  V30 40 H 0.7891 0.859 -4.7213 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 18 21
M  V30 21 1 11 15
M  V30 22 1 14 18
M  V30 23 1 19 20
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 8 13 14 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01515

>  <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(O)=O)N2C

$$$$
DB01325
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.5425 2.7888 -1.5577 0
M  V30 2 C 1.3635 1.9022 -0.6583 0
M  V30 3 C 0.0639 2.3523 -0.416 0
M  V30 4 C 1.7654 0.6498 -0.1668 0
M  V30 5 S -0.4963 3.9234 -0.9864 0
M  V30 6 C -0.8236 1.5583 0.3202 0
M  V30 7 C 0.8881 -0.1627 0.5583 0
M  V30 8 O -1.9112 4.0456 -0.7179 0
M  V30 9 O 0.4422 4.943 -0.5865 0
M  V30 10 N -0.3972 3.7814 -2.6562 0
M  V30 11 C -0.4027 0.3124 0.7965 0
M  V30 12 N 1.2966 -1.3965 1.0216 0
M  V30 13 C -1.3035 -0.5176 1.6162 0
M  V30 14 C 0.3602 -2.3669 1.5344 0 CFG=1
M  V30 15 O -2.4155 -0.1261 1.9491 0
M  V30 16 N -0.8314 -1.7334 2.0148 0
M  V30 17 C 0.0747 -3.4677 0.5027 0
M  V30 18 C -0.6073 -3.0023 -0.7781 0
M  V30 19 H 2.7782 0.3026 -0.3603 0
M  V30 20 H -1.8348 1.8997 0.5379 0
M  V30 21 H 0.297 4.4375 -3.0174 0
M  V30 22 H -1.3251 3.8955 -3.066 0
M  V30 23 H 2.2467 -1.7038 0.8594 0
M  V30 24 H 0.8165 -2.8451 2.4088 0
M  V30 25 H -1.4556 -2.2535 2.6152 0
M  V30 26 H 1.0168 -3.9608 0.2323 0
M  V30 27 H -0.5601 -4.2326 0.9673 0
M  V30 28 H -0.7855 -3.8594 -1.4357 0
M  V30 29 H 0.0134 -2.2894 -1.3282 0
M  V30 30 H -1.5757 -2.5373 -0.5716 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 7 11
M  V30 19 1 14 16
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 14 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 31 1 18 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01325

>  <SMILES>
CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O

$$$$
DB01366
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2763 -1.494 1.7301 0
M  V30 2 C 4.1392 -1.4957 1.2733 0
M  V30 3 N 3.3661 -2.6197 1.2395 0
M  V30 4 C 3.541 -0.2649 0.717 0
M  V30 5 C 2.0623 -2.6581 0.7134 0
M  V30 6 C 2.3173 -0.2702 0.1729 0
M  V30 7 C 1.3404 -3.8531 0.7458 0
M  V30 8 C 1.505 -1.4975 0.1332 0
M  V30 9 O 1.8146 -4.9711 1.372 0
M  V30 10 C 0.0912 -3.9356 0.155 0
M  V30 11 C 0.217 -1.563 -0.4503 0
M  V30 12 C -0.4631 -2.8014 -0.4374 0
M  V30 13 C -0.4619 -0.35 -1.0772 0 CFG=1
M  V30 14 O -1.4628 -0.7645 -2.0193 0
M  V30 15 C -1.0956 0.6456 -0.0413 0 CFG=1
M  V30 16 N -1.7623 1.8047 -0.6799 0
M  V30 17 C -2.1576 -0.0528 0.8472 0
M  V30 18 C -0.9228 2.7141 -1.4586 0
M  V30 19 C -2.7377 0.8541 1.9292 0
M  V30 20 C 0.0723 3.4712 -0.579 0
M  V30 21 C -1.8393 3.7158 -2.1683 0
M  V30 22 H 3.827 -3.4678 1.5351 0
M  V30 23 H 4.1556 0.6257 0.756 0
M  V30 24 H 1.9272 0.6491 -0.242 0
M  V30 25 H 2.3002 -4.6718 2.1589 0
M  V30 26 H -0.4607 -4.8711 0.1668 0
M  V30 27 H -1.4527 -2.8854 -0.8861 0
M  V30 28 H 0.2951 0.1626 -1.6801 0
M  V30 29 H -1.7269 0.0388 -2.4972 0
M  V30 30 H -0.3127 1.0084 0.6337 0
M  V30 31 H -2.5755 1.4916 -1.2088 0
M  V30 32 H -2.9772 -0.4448 0.2324 0
M  V30 33 H -1.7056 -0.9102 1.3577 0
M  V30 34 H -0.378 2.17 -2.2367 0
M  V30 35 H -3.3158 1.6784 1.5009 0
M  V30 36 H -3.4094 0.2809 2.5765 0
M  V30 37 H -1.9436 1.2747 2.5542 0
M  V30 38 H 0.8122 2.8006 -0.1335 0
M  V30 39 H -0.4356 4.0038 0.2329 0
M  V30 40 H 0.6231 4.2117 -1.1694 0
M  V30 41 H -2.422 4.3069 -1.4524 0
M  V30 42 H -2.5411 3.2033 -2.8359 0
M  V30 43 H -1.2531 4.4111 -2.7792 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 6 8
M  V30 22 1 11 12
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 18 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01366

>  <SMILES>
CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

$$$$
DB01500
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.4783 -2.4141 -0.4824 0
M  V30 2 C -4.4523 -1.7838 -0.7314 0
M  V30 3 C -4.0599 -0.5738 0.0731 0
M  V30 4 C -3.5773 -2.144 -1.9009 0
M  V30 5 O -5.0258 -0.068 0.919 0
M  V30 6 C -2.8445 -0.0111 -0.1089 0
M  V30 7 C -2.1242 -2.0421 -1.4876 0
M  V30 8 C -1.7568 -0.6293 -0.9961 0 CFG=2
M  V30 9 C -2.4522 1.327 0.4845 0
M  V30 10 C -0.3827 -0.6555 -0.255 0 CFG=2
M  V30 11 C -1.1193 1.2615 1.2223 0
M  V30 12 C -0.0144 0.7552 0.2896 0 CFG=1
M  V30 13 C 0.7572 -1.2515 -1.1214 0
M  V30 14 C 1.3407 0.673 0.9936 0 CFG=1
M  V30 15 C 2.141 -1.1901 -0.4492 0
M  V30 16 C 2.4699 0.2241 0.0449 0 CFG=2
M  V30 17 C 1.9113 1.921 1.6612 0
M  V30 18 C 3.6621 0.31 1.0181 0 CFG=2
M  V30 19 C 2.7018 1.1538 -1.1732 0
M  V30 20 C 3.414 1.6155 1.7983 0
M  V30 21 O 4.9214 0.3388 0.3755 0
M  V30 22 H -3.8007 -3.1718 -2.2065 0
M  V30 23 H -3.8103 -1.478 -2.7384 0
M  V30 24 H -4.6102 0.4848 1.5955 0
M  V30 25 H -1.4974 -2.3174 -2.3435 0
M  V30 26 H -1.9264 -2.7759 -0.6946 0
M  V30 27 H -1.6617 0.0181 -1.8796 0
M  V30 28 H -2.3748 2.0524 -0.3365 0
M  V30 29 H -3.2053 1.7329 1.1651 0
M  V30 30 H -0.4919 -1.3223 0.6147 0
M  V30 31 H -0.8719 2.2636 1.5914 0
M  V30 32 H -1.2088 0.6089 2.1001 0
M  V30 33 H 0.0511 1.4572 -0.5508 0
M  V30 34 H 0.548 -2.3046 -1.3413 0
M  V30 35 H 0.7903 -0.7368 -2.0885 0
M  V30 36 H 1.2375 -0.0788 1.7941 0
M  V30 37 H 2.9066 -1.5442 -1.1498 0
M  V30 38 H 2.1476 -1.8923 0.3947 0
M  V30 39 H 1.4533 2.1102 2.6374 0
M  V30 40 H 1.7575 2.8132 1.044 0
M  V30 41 H 3.659 -0.5334 1.7201 0
M  V30 42 H 2.9777 2.1707 -0.8769 0
M  V30 43 H 3.5147 0.7705 -1.801 0
M  V30 44 H 1.821 1.2384 -1.815 0
M  V30 45 H 4.0164 2.4469 1.4155 0
M  V30 46 H 3.6893 1.4819 2.8506 0
M  V30 47 H 5.016 -0.4918 -0.1207 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 7 8
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 4 22
M  V30 26 1 4 23
M  V30 27 1 5 24
M  V30 28 1 7 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 9 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 13 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 15 38
M  V30 42 1 17 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01500

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

$$$$
DB01524
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0406 4.7294 3.5254 0
M  V30 2 C -1.1815 3.5988 2.6677 0 CFG=2
M  V30 3 C -0.2845 2.458 3.1505 0
M  V30 4 C -0.8124 4.0212 1.2499 0
M  V30 5 C -0.2753 1.292 2.1855 0
M  V30 6 C -0.8737 2.8379 0.2846 0
M  V30 7 C -0.5015 0.0433 2.6317 0
M  V30 8 C -0.0044 1.616 0.7075 0 CFG=2
M  V30 9 C -0.4896 -1.183 1.7748 0
M  V30 10 C -0.3908 0.39 -0.2138 0 CFG=2
M  V30 11 C 1.4933 1.9782 0.5644 0
M  V30 12 C 0.1187 -0.9551 0.3828 0 CFG=2
M  V30 13 C -7.0E-4 0.5724 -1.7072 0
M  V30 14 C -0.2459 -2.1042 -0.5619 0 CFG=1
M  V30 15 C -0.286 -0.6612 -2.5811 0
M  V30 16 C 0.3324 -1.928 -1.9768 0 CFG=2
M  V30 17 C 0.1578 -3.5267 -0.1832 0
M  V30 18 C -0.1509 -3.246 -2.612 0 CFG=2
M  V30 19 C 1.878 -1.8355 -2.0345 0
M  V30 20 C 0.0851 -4.3001 -1.5124 0
M  V30 21 O 0.5377 -3.5685 -3.8045 0
M  V30 22 H -1.3145 4.454 4.417 0
M  V30 23 H -2.2335 3.289 2.6953 0
M  V30 24 H -0.6163 2.1487 4.1502 0
M  V30 25 H 0.7392 2.8255 3.2955 0
M  V30 26 H -1.4968 4.8098 0.913 0
M  V30 27 H 0.1845 4.4788 1.2381 0
M  V30 28 H -0.5751 3.1926 -0.7089 0
M  V30 29 H -1.9244 2.5286 0.199 0
M  V30 30 H -0.7052 -0.1269 3.6873 0
M  V30 31 H 0.079 -1.9666 2.2899 0
M  V30 32 H -1.5222 -1.5442 1.6912 0
M  V30 33 H -1.4911 0.3213 -0.2085 0
M  V30 34 H 2.1399 1.114 0.7475 0
M  V30 35 H 1.7225 2.3644 -0.4339 0
M  V30 36 H 1.8025 2.7578 1.2687 0
M  V30 37 H 1.2078 -0.9143 0.4984 0
M  V30 38 H 1.0605 0.8197 -1.7999 0
M  V30 39 H -0.5501 1.4204 -2.1314 0
M  V30 40 H -1.3465 -2.1114 -0.6394 0
M  V30 41 H 0.0948 -0.4909 -3.5952 0
M  V30 42 H -1.3735 -0.7786 -2.6753 0
M  V30 43 H 1.1748 -3.5606 0.2229 0
M  V30 44 H -0.513 -3.9583 0.5665 0
M  V30 45 H -1.2222 -3.1923 -2.8443 0
M  V30 46 H 2.2162 -1.6794 -3.0655 0
M  V30 47 H 2.2752 -1.0081 -1.4404 0
M  V30 48 H 2.3646 -2.7465 -1.6717 0
M  V30 49 H 1.0039 -4.8731 -1.6801 0
M  V30 50 H -0.741 -5.0198 -1.4995 0
M  V30 51 H 0.2341 -4.4473 -4.089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 8
M  V30 22 1 10 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 3 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 8 10 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01524

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

$$$$
DB01503
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5604 -1.4415 -5.6954 0
M  V30 2 C -0.5286 -1.798 -4.3199 0 CFG=1
M  V30 3 C 0.8694 -1.6022 -3.8151 0
M  V30 4 C -1.584 -0.9815 -3.5631 0
M  V30 5 C 1.1826 -0.9077 -2.7081 0
M  V30 6 C -1.2394 -0.9088 -2.0705 0 CFG=1
M  V30 7 C 0.1483 -0.2222 -1.8191 0 CFG=1
M  V30 8 C -2.364 -0.2758 -1.2482 0
M  V30 9 C 0.4619 -0.383 -0.2846 0 CFG=2
M  V30 10 C 0.1568 1.2675 -2.2414 0
M  V30 11 C -2.0534 -0.3698 0.2437 0
M  V30 12 C -0.682 0.2233 0.5997 0 CFG=1
M  V30 13 C 1.8588 0.1383 0.1556 0
M  V30 14 C -0.3386 -0.0145 2.0743 0 CFG=1
M  V30 15 C 2.1156 0.0059 1.6685 0
M  V30 16 C 0.99 0.6457 2.4904 0 CFG=2
M  V30 17 C -1.3173 0.4467 3.1514 0
M  V30 18 C 0.9942 0.2778 3.9874 0 CFG=2
M  V30 19 C 1.0315 2.1852 2.3149 0
M  V30 20 C -0.4639 0.5019 4.4315 0
M  V30 21 O 1.8833 1.0572 4.7639 0
M  V30 22 H -0.2237 -0.5312 -5.7584 0
M  V30 23 H -0.7739 -2.8638 -4.2502 0
M  V30 24 H 1.6632 -2.064 -4.3979 0
M  V30 25 H -1.6916 0.0209 -3.9945 0
M  V30 26 H -2.5622 -1.4586 -3.7066 0
M  V30 27 H 2.2349 -0.7955 -2.4603 0
M  V30 28 H -1.1624 -1.9537 -1.727 0
M  V30 29 H -3.3085 -0.7982 -1.4436 0
M  V30 30 H -2.5237 0.7688 -1.5369 0
M  V30 31 H 0.4793 -1.4657 -0.0801 0
M  V30 32 H -0.5599 1.8721 -1.6801 0
M  V30 33 H -0.0836 1.3929 -3.3031 0
M  V30 34 H 1.1442 1.7211 -2.0998 0
M  V30 35 H -2.0903 -1.4232 0.5501 0
M  V30 36 H -2.8436 0.1465 0.8014 0
M  V30 37 H -0.745 1.3023 0.4226 0
M  V30 38 H 1.9858 1.1849 -0.1366 0
M  V30 39 H 2.6477 -0.4218 -0.3571 0
M  V30 40 H -0.24 -1.1057 2.2029 0
M  V30 41 H 2.2017 -1.0603 1.9147 0
M  V30 42 H 3.0828 0.4585 1.9183 0
M  V30 43 H -1.7285 1.4365 2.9236 0
M  V30 44 H -2.1592 -0.244 3.2643 0
M  V30 45 H 1.255 -0.7781 4.1323 0
M  V30 46 H 0.872 2.4984 1.2799 0
M  V30 47 H 0.2758 2.6957 2.9205 0
M  V30 48 H 2.0075 2.5814 2.619 0
M  V30 49 H -0.5969 1.4599 4.9469 0
M  V30 50 H -0.7666 -0.2818 5.1351 0
M  V30 51 H 2.7798 0.9083 4.4183 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01503

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)C=C[C@]12C

$$$$
DB01526
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.8894 -2.4023 -0.8803 0
M  V30 2 C -4.2582 -1.2364 -0.3696 0 CFG=2
M  V30 3 C -3.4395 -0.6586 -1.4779 0
M  V30 4 C -3.415 -1.5652 0.8627 0
M  V30 5 C -2.0944 -0.7071 -1.5374 0
M  V30 6 C -2.1332 -2.2869 0.4562 0
M  V30 7 C -1.2323 -1.4541 -0.5089 0 CFG=2
M  V30 8 C -1.3426 0.0969 -2.5669 0
M  V30 9 C -0.3934 -0.3469 0.2318 0 CFG=2
M  V30 10 C -0.3199 -2.4855 -1.2181 0
M  V30 11 C -0.4949 1.1526 -1.8575 0
M  V30 12 C 0.4185 0.5417 -0.7796 0 CFG=1
M  V30 13 C 0.5131 -0.879 1.374 0
M  V30 14 C 1.1609 1.6242 0.0094 0 CFG=1
M  V30 15 C 1.3557 0.2174 2.0529 0
M  V30 16 C 2.1536 1.0359 1.0308 0 CFG=2
M  V30 17 C 1.9955 2.6555 -0.745 0
M  V30 18 C 2.753 2.346 1.5788 0 CFG=2
M  V30 19 C 3.2673 0.1499 0.4172 0
M  V30 20 C 2.9448 3.2221 0.3261 0
M  V30 21 O 3.9777 2.1711 2.2643 0
M  V30 22 H -5.4058 -2.7917 -0.1562 0
M  V30 23 H -5.0442 -0.5267 -0.0883 0
M  V30 24 H -3.9994 -0.1192 -2.2378 0
M  V30 25 H -3.9828 -2.206 1.5475 0
M  V30 26 H -3.1657 -0.6461 1.4058 0
M  V30 27 H -1.5848 -2.5933 1.3517 0
M  V30 28 H -2.4244 -3.2277 -0.0332 0
M  V30 29 H -2.0264 0.5993 -3.2617 0
M  V30 30 H -0.713 -0.5575 -3.1788 0
M  V30 31 H -1.1153 0.326 0.721 0
M  V30 32 H -0.9107 -3.1586 -1.8518 0
M  V30 33 H 0.2116 -3.1103 -0.492 0
M  V30 34 H 0.4341 -2.0273 -1.8629 0
M  V30 35 H -1.1556 1.9008 -1.3995 0
M  V30 36 H 0.1079 1.6814 -2.605 0
M  V30 37 H 1.1547 -0.0787 -1.3008 0
M  V30 38 H 1.1768 -1.6633 0.9973 0
M  V30 39 H -0.0992 -1.3411 2.1551 0
M  V30 40 H 0.3946 2.1975 0.558 0
M  V30 41 H 0.6803 0.8755 2.6152 0
M  V30 42 H 2.0255 -0.2386 2.7917 0
M  V30 43 H 2.5682 2.1932 -1.5565 0
M  V30 44 H 1.3753 3.4436 -1.184 0
M  V30 45 H 2.0522 2.844 2.2609 0
M  V30 46 H 2.872 -0.7187 -0.1155 0
M  V30 47 H 3.8951 0.6987 -0.2916 0
M  V30 48 H 3.9295 -0.2345 1.2016 0
M  V30 49 H 3.9813 3.2144 -0.0291 0
M  V30 50 H 2.6953 4.2643 0.5552 0
M  V30 51 H 3.81 1.5754 3.014 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01526

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C

$$$$
DB00979
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8679 -1.7365 -0.8679 0
M  V30 2 C -1.2853 -0.7671 -0.2465 0
M  V30 3 O -2.302 0.0425 -0.6631 0
M  V30 4 C -0.6968 -0.2239 1.053 0 CFG=1
M  V30 5 C -2.7108 -0.096 -2.0331 0
M  V30 6 C -0.5589 -1.2863 2.1399 0
M  V30 7 C 0.5735 0.6072 0.7258 0
M  V30 8 C -2.1869 1.1124 -2.8304 0
M  V30 9 C -1.055 -1.0127 3.428 0
M  V30 10 C 0.0589 -2.526 1.921 0
M  V30 11 O 0.1823 1.7838 -0.013 0
M  V30 12 C 1.3239 1.1241 1.9633 0
M  V30 13 C 1.6993 -0.0995 -0.0368 0
M  V30 14 N -0.7102 1.2568 -2.8227 0
M  V30 15 C -0.9372 -1.9477 4.4583 0
M  V30 16 C 0.1753 -3.4613 2.9524 0
M  V30 17 C 2.6688 1.6078 1.4189 0
M  V30 18 C 2.9119 0.817 0.1343 0
M  V30 19 C -0.3429 2.5836 -3.3389 0
M  V30 20 C -0.0771 0.2273 -3.6578 0
M  V30 21 C -0.3216 -3.1725 4.2201 0
M  V30 22 H -1.4474 0.4903 1.4268 0
M  V30 23 H -3.8062 -0.0824 -2.0405 0
M  V30 24 H -2.4032 -1.047 -2.4794 0
M  V30 25 H -2.5719 1.0727 -3.8569 0
M  V30 26 H -2.6159 2.0058 -2.3572 0
M  V30 27 H -1.5357 -0.0599 3.6431 0
M  V30 28 H 0.454 -2.7913 0.9425 0
M  V30 29 H -0.0676 1.5142 -0.9248 0
M  V30 30 H 1.5129 0.3278 2.6909 0
M  V30 31 H 0.7953 1.9391 2.469 0
M  V30 32 H 1.4802 -0.2393 -1.0988 0
M  V30 33 H 1.9327 -1.075 0.3992 0
M  V30 34 H -1.3258 -1.7179 5.447 0
M  V30 35 H 0.6538 -4.4185 2.7615 0
M  V30 36 H 3.4704 1.4557 2.1487 0
M  V30 37 H 2.6295 2.6802 1.1951 0
M  V30 38 H 3.841 0.2402 0.1812 0
M  V30 39 H 2.9958 1.504 -0.7157 0
M  V30 40 H -0.7635 3.372 -2.7047 0
M  V30 41 H -0.6927 2.7403 -4.3656 0
M  V30 42 H 0.7447 2.7146 -3.3179 0
M  V30 43 H -0.4154 0.2751 -4.6992 0
M  V30 44 H -0.279 -0.7774 -3.2777 0
M  V30 45 H 1.0122 0.3458 -3.6458 0
M  V30 46 H -0.23 -3.9018 5.0202 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00979

>  <SMILES>
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

$$$$
DB01210
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1575 -1.3401 6.2395 0
M  V30 2 C 0.4565 -1.081 5.0761 0
M  V30 3 C -0.4086 -0.1893 4.2558 0
M  V30 4 C 1.663 -1.7062 4.4165 0
M  V30 5 C -0.0978 0.0768 2.9099 0
M  V30 6 C -1.5494 0.3661 4.8458 0
M  V30 7 C 2.2101 -0.8271 3.3067 0
M  V30 8 C -0.974 0.879 2.1513 0
M  V30 9 C 1.1309 -0.5288 2.2735 0
M  V30 10 C -2.3938 1.1794 4.0963 0
M  V30 11 O -0.6282 1.0528 0.8377 0
M  V30 12 C -2.1098 1.4315 2.7531 0
M  V30 13 C -1.488 1.8438 0.0125 0
M  V30 14 C -0.9365 1.9001 -1.4195 0 CFG=1
M  V30 15 O 0.2356 2.7279 -1.4636 0
M  V30 16 C -0.5838 0.506 -1.9812 0
M  V30 17 N -0.0217 0.6687 -3.3358 0
M  V30 18 C 0.455 -0.5696 -3.9841 0
M  V30 19 C 1.6069 -1.2195 -3.1999 0
M  V30 20 C 0.9898 -0.1486 -5.367 0
M  V30 21 C -0.6806 -1.5856 -4.1889 0
M  V30 22 H 1.3734 -2.6908 4.0332 0
M  V30 23 H 2.4385 -1.8462 5.1777 0
M  V30 24 H -1.784 0.1631 5.8893 0
M  V30 25 H 3.0603 -1.3216 2.8237 0
M  V30 26 H 2.5824 0.1138 3.7328 0
M  V30 27 H 0.8391 -1.449 1.753 0
M  V30 28 H 1.5588 0.1553 1.5316 0
M  V30 29 H -3.2784 1.6127 4.5571 0
M  V30 30 H -2.7977 2.0663 2.204 0
M  V30 31 H -1.5425 2.8629 0.4139 0
M  V30 32 H -2.486 1.3903 -0.0137 0
M  V30 33 H -1.6824 2.3844 -2.0613 0
M  V30 34 H 0.7402 2.4011 -2.2373 0
M  V30 35 H 0.1657 0.0431 -1.3329 0
M  V30 36 H -1.4826 -0.1183 -1.9938 0
M  V30 37 H -0.7263 1.1048 -3.9341 0
M  V30 38 H 1.2707 -1.6406 -2.2465 0
M  V30 39 H 2.054 -2.0414 -3.7714 0
M  V30 40 H 2.4028 -0.4958 -2.9888 0
M  V30 41 H 1.8067 0.5773 -5.2758 0
M  V30 42 H 1.3772 -1.0118 -5.9208 0
M  V30 43 H 0.2037 0.3078 -5.9806 0
M  V30 44 H -1.0479 -1.986 -3.2378 0
M  V30 45 H -1.5294 -1.1344 -4.7158 0
M  V30 46 H -0.3388 -2.4386 -4.7867 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 7 9
M  V30 22 1 10 12
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 21 45
M  V30 47 1 21 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01210

>  <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O

$$$$
DB01359
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7846 0.1568 -1.7269 0
M  V30 2 C 0.1707 -0.5463 -2.4163 0
M  V30 3 C -2.056 -0.4619 -1.542 0
M  V30 4 C 1.4847 -0.0266 -2.3526 0
M  V30 5 C -0.0934 -1.6999 -3.1636 0
M  V30 6 C -2.9159 0.4028 -0.6123 0 CFG=1
M  V30 7 C 2.5052 -0.7093 -3.0367 0
M  V30 8 C 1.7566 1.2305 -1.532 0
M  V30 9 C 0.9356 -2.3561 -3.838 0
M  V30 10 O -4.1756 -0.2499 -0.3941 0
M  V30 11 C -2.2659 0.6927 0.7601 0
M  V30 12 C 2.2329 -1.8633 -3.7723 0
M  V30 13 C 1.8558 0.9185 -0.0339 0
M  V30 14 C 3.073 1.9779 -1.7945 0
M  V30 15 N -2.1895 -0.5447 1.5605 0
M  V30 16 C 3.3179 0.5523 0.1797 0
M  V30 17 C 4.0975 1.4164 -0.806 0
M  V30 18 C -1.8407 -0.3621 2.9853 0
M  V30 19 C -1.7338 -1.7787 3.5838 0
M  V30 20 C -2.9431 0.3958 3.7435 0
M  V30 21 C -0.4899 0.3475 3.1705 0
M  V30 22 H -1.9453 -1.4678 -1.1176 0
M  V30 23 H -2.5747 -0.5548 -2.5045 0
M  V30 24 H -1.0941 -2.1103 -3.2493 0
M  V30 25 H -3.1171 1.3614 -1.1044 0
M  V30 26 H 3.5332 -0.3603 -3.0074 0
M  V30 27 H 0.9348 1.9324 -1.7236 0
M  V30 28 H 0.7221 -3.2509 -4.4166 0
M  V30 29 H -4.0458 -0.765 0.4303 0
M  V30 30 H -1.2788 1.1458 0.6285 0
M  V30 31 H -2.9094 1.4188 1.2668 0
M  V30 32 H 3.0365 -2.3749 -4.2958 0
M  V30 33 H 1.6197 1.8197 0.546 0
M  V30 34 H 1.1865 0.1209 0.3018 0
M  V30 35 H 2.9273 3.0421 -1.5653 0
M  V30 36 H 3.4177 1.9296 -2.8318 0
M  V30 37 H -1.4807 -1.1479 1.1353 0
M  V30 38 H 3.6351 0.7196 1.2136 0
M  V30 39 H 3.4791 -0.5082 -0.0457 0
M  V30 40 H 4.8646 0.824 -1.3155 0
M  V30 41 H 4.6118 2.2342 -0.289 0
M  V30 42 H -0.95 -2.3658 3.0904 0
M  V30 43 H -1.4898 -1.7394 4.6519 0
M  V30 44 H -2.6773 -2.3283 3.482 0
M  V30 45 H -3.9264 -0.0584 3.5752 0
M  V30 46 H -2.7558 0.3803 4.8237 0
M  V30 47 H -3.0015 1.4479 3.4464 0
M  V30 48 H 0.3097 -0.1719 2.6311 0
M  V30 49 H -0.5195 1.3838 2.8173 0
M  V30 50 H -0.2055 0.376 4.2289 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 9 12
M  V30 22 1 16 17
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 21 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01359

>  <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1

$$$$
DB01533
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.231 2.7458 0.7262 0
M  V30 2 C 1.6865 2.2127 0.1638 0
M  V30 3 C 2.9112 4.3711 0.3131 0
M  V30 4 C 1.3187 0.8212 0.249 0
M  V30 5 C 0.9638 3.2896 -0.3314 0
M  V30 6 C 1.6649 4.5271 -0.2452 0
M  V30 7 C 2.2035 -0.2453 -0.1193 0
M  V30 8 C 0.0754 0.5348 0.6995 0
M  V30 9 S 2.6128 -0.4925 -1.7753 0
M  V30 10 C 2.8542 -1.1656 0.6867 0
M  V30 11 C -0.5844 -0.8193 0.8665 0 CFG=2
M  V30 12 C 3.6157 -1.8249 -1.4035 0
M  V30 13 C 3.6607 -2.0784 -0.0523 0
M  V30 14 N -1.841 -0.9876 0.0957 0
M  V30 15 C -0.8151 -1.1004 2.3609 0
M  V30 16 C -1.5929 -1.1399 -1.3514 0
M  V30 17 C -2.8619 0.0386 0.3611 0
M  V30 18 C -1.004 -2.5016 -1.709 0
M  V30 19 C -4.2729 -0.4848 0.1032 0
M  V30 20 H 3.6554 5.1338 0.4967 0
M  V30 21 H -0.0301 3.1894 -0.7511 0
M  V30 22 H 1.2754 5.4805 -0.5802 0
M  V30 23 H -0.5569 1.3655 1.0094 0
M  V30 24 H 2.7532 -1.1796 1.7655 0
M  V30 25 H 0.097 -1.614 0.554 0
M  V30 26 H 4.1294 -2.3538 -2.1943 0
M  V30 27 H 4.2473 -2.8761 0.3864 0
M  V30 28 H 0.144 -1.1698 2.8877 0
M  V30 29 H -1.3986 -0.3188 2.8582 0
M  V30 30 H -1.3334 -2.0556 2.5024 0
M  V30 31 H -2.5338 -1.0656 -1.9077 0
M  V30 32 H -0.9535 -0.3374 -1.7376 0
M  V30 33 H -2.8453 0.3506 1.4104 0
M  V30 34 H -2.684 0.9422 -0.2353 0
M  V30 35 H -0.9602 -2.6117 -2.7978 0
M  V30 36 H -1.6263 -3.3131 -1.317 0
M  V30 37 H 0.0122 -2.6317 -1.3289 0
M  V30 38 H -5.0089 0.2691 0.4021 0
M  V30 39 H -4.4678 -1.3907 0.6872 0
M  V30 40 H -4.4477 -0.7115 -0.9521 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 2 12 13
M  V30 21 1 3 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01533

>  <SMILES>
CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1

$$$$
DB00974
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1769 -4.3206 -0.8629 0
M  V30 2 C -0.0638 -3.9356 -1.1804 0
M  V30 3 O 0.8034 -4.8024 -1.7512 0
M  V30 4 C 0.5506 -2.5467 -1.0247 0
M  V30 5 N -0.3822 -1.5671 -0.4154 0
M  V30 6 C -1.5115 -1.2158 -1.3189 0
M  V30 7 C 0.363 -0.3969 0.0924 0
M  V30 8 C -1.1504 -0.3105 -2.4944 0
M  V30 9 C -0.5032 0.6871 0.7909 0
M  V30 10 O -0.0521 -0.1299 -2.997 0
M  V30 11 O -2.2366 0.3143 -2.9972 0
M  V30 12 N 0.2039 1.8422 1.391 0
M  V30 13 C 1.207 2.4776 0.5042 0
M  V30 14 C 0.8339 1.4954 2.6877 0
M  V30 15 C 0.649 3.0239 -0.8095 0
M  V30 16 C -0.1877 1.2144 3.7867 0
M  V30 17 O -0.4434 2.8516 -1.3228 0
M  V30 18 O 1.5759 3.7691 -1.4575 0
M  V30 19 O -1.3671 1.5222 3.8296 0
M  V30 20 O 0.3723 0.5659 4.8332 0
M  V30 21 H 0.2973 -5.6415 -1.7849 0
M  V30 22 H 0.9165 -2.2103 -1.9994 0
M  V30 23 H 1.4126 -2.6841 -0.3598 0
M  V30 24 H -1.9828 -2.1136 -1.7307 0
M  V30 25 H -2.2847 -0.7165 -0.724 0
M  V30 26 H 0.9458 0.0554 -0.7164 0
M  V30 27 H 1.089 -0.7623 0.8289 0
M  V30 28 H -1.2313 1.0882 0.0803 0
M  V30 29 H -1.1222 0.1957 1.5517 0
M  V30 30 H -1.8707 0.9317 -3.664 0
M  V30 31 H 1.6232 3.3469 1.0296 0
M  V30 32 H 2.0301 1.7918 0.2754 0
M  V30 33 H 1.499 0.6317 2.5817 0
M  V30 34 H 1.4262 2.3428 3.0544 0
M  V30 35 H 1.1148 4.0457 -2.2772 0
M  V30 36 H -0.3774 0.46 5.457 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 6 24
M  V30 24 1 6 25
M  V30 25 1 7 26
M  V30 26 1 7 27
M  V30 27 1 9 28
M  V30 28 1 9 29
M  V30 29 1 11 30
M  V30 30 1 13 31
M  V30 31 1 13 32
M  V30 32 1 14 33
M  V30 33 1 14 34
M  V30 34 1 18 35
M  V30 35 1 20 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00974

>  <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

$$$$
DB01530
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2422 -2.7999 0.4795 0
M  V30 2 C 4.3169 -1.6423 -0.3522 0 CFG=1
M  V30 3 C 3.2514 -1.7203 -1.4472 0
M  V30 4 C 4.2029 -0.3828 0.5041 0
M  V30 5 C 1.8358 -1.4647 -0.9029 0 CFG=1
M  V30 6 C 2.7761 -0.11 0.9973 0
M  V30 7 C 1.712 -0.1094 -0.1358 0 CFG=2
M  V30 8 C 0.7824 -1.6086 -2.0082 0
M  V30 9 C 0.2593 -0.0422 0.4681 0 CFG=2
M  V30 10 C 1.9803 1.1076 -1.0579 0
M  V30 11 C -0.6296 -1.5 -1.4375 0
M  V30 12 C -0.8386 -0.2096 -0.6327 0 CFG=1
M  V30 13 C -0.005 1.1928 1.3702 0
M  V30 14 C -2.2136 -0.1866 0.043 0 CFG=1
M  V30 15 C -1.4416 1.2525 1.9215 0
M  V30 16 C -2.4818 1.1284 0.8008 0 CFG=2
M  V30 17 C -3.4656 -0.3672 -0.811 0
M  V30 18 C -3.9195 0.8504 1.2823 0 CFG=2
M  V30 19 C -2.4467 2.4025 -0.0807 0
M  V30 20 C -4.5997 0.1906 0.0677 0
M  V30 21 O -4.6211 2.0109 1.6846 0
M  V30 22 H 3.401 -2.7816 0.9641 0
M  V30 23 H 5.3081 -1.6695 -0.8177 0
M  V30 24 H 3.2801 -2.718 -1.9032 0
M  V30 25 H 3.4866 -1.0033 -2.2416 0
M  V30 26 H 4.8586 -0.4707 1.379 0
M  V30 27 H 4.5589 0.4791 -0.0712 0
M  V30 28 H 1.6293 -2.2696 -0.1816 0
M  V30 29 H 2.7806 0.8536 1.5205 0
M  V30 30 H 2.5108 -0.8651 1.7483 0
M  V30 31 H 0.8881 -2.5846 -2.4973 0
M  V30 32 H 0.9302 -0.8541 -2.789 0
M  V30 33 H 0.1623 -0.9132 1.1361 0
M  V30 34 H 2.9477 1.0424 -1.5632 0
M  V30 35 H 1.2283 1.2172 -1.8429 0
M  V30 36 H 1.9934 2.042 -0.4873 0
M  V30 37 H -0.8246 -2.3708 -0.7984 0
M  V30 38 H -1.3488 -1.5495 -2.2633 0
M  V30 39 H -0.7812 0.624 -1.3399 0
M  V30 40 H 0.2055 2.1171 0.824 0
M  V30 41 H 0.6768 1.1801 2.2277 0
M  V30 42 H -2.222 -1.0152 0.7712 0
M  V30 43 H -1.583 2.1856 2.4799 0
M  V30 44 H -1.5704 0.4376 2.6456 0
M  V30 45 H -3.6402 -1.4172 -1.0665 0
M  V30 46 H -3.397 0.1955 -1.7485 0
M  V30 47 H -3.9232 0.1449 2.1227 0
M  V30 48 H -1.4817 2.5512 -0.5719 0
M  V30 49 H -2.6346 3.2961 0.5259 0
M  V30 50 H -3.2049 2.3858 -0.8699 0
M  V30 51 H -5.2165 0.8993 -0.4963 0
M  V30 52 H -5.265 -0.6136 0.4014 0
M  V30 53 H -4.1281 2.4093 2.4218 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 1 22
M  V30 26 1 2 23
M  V30 27 1 3 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 19 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 21 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 5 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01530

>  <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

$$$$
DB00991
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7164 -2.3965 5.0378 0
M  V30 2 C 3.3011 -2.0027 4.0439 0
M  V30 3 O 4.6367 -2.1391 3.9345 0
M  V30 4 C 2.7031 -1.3459 2.8363 0
M  V30 5 C 1.1977 -1.1911 3.0009 0
M  V30 6 C 0.6058 -0.5409 1.8085 0
M  V30 7 O 0.1118 -1.3686 0.8425 0
M  V30 8 N 0.503 0.7417 1.5382 0
M  V30 9 C -0.3677 -0.5205 -0.1265 0
M  V30 10 C -0.0958 0.7701 0.2948 0
M  V30 11 C -1.0254 -1.1678 -1.2521 0
M  V30 12 C -0.3709 2.0128 -0.4015 0
M  V30 13 C -0.5206 -2.3661 -1.7778 0
M  V30 14 C -2.1802 -0.6185 -1.8264 0
M  V30 15 C -0.8214 3.1218 0.3272 0
M  V30 16 C -0.1665 2.1465 -1.7814 0
M  V30 17 C -1.1452 -2.9911 -2.86 0
M  V30 18 C -2.8053 -1.2431 -2.909 0
M  V30 19 C -1.0905 4.3327 -0.3146 0
M  V30 20 C -0.4365 3.3582 -2.423 0
M  V30 21 C -2.2863 -2.4276 -3.4263 0
M  V30 22 C -0.9016 4.4487 -1.6902 0
M  V30 23 H 4.9068 -2.5702 4.7726 0
M  V30 24 H 2.9285 -1.9632 1.9591 0
M  V30 25 H 3.1741 -0.3646 2.7064 0
M  V30 26 H 0.728 -2.1689 3.1637 0
M  V30 27 H 0.9735 -0.5859 3.8877 0
M  V30 28 H 0.3695 -2.8204 -1.3476 0
M  V30 29 H -2.6141 0.2974 -1.4306 0
M  V30 30 H -0.9639 3.0446 1.4036 0
M  V30 31 H 0.2152 1.3164 -2.3711 0
M  V30 32 H -0.741 -3.9182 -3.2578 0
M  V30 33 H -3.7005 -0.8055 -3.3436 0
M  V30 34 H -1.4421 5.1846 0.2615 0
M  V30 35 H -0.2764 3.4515 -3.494 0
M  V30 36 H -2.7741 -2.9143 -4.2668 0
M  V30 37 H -1.1077 5.392 -2.1894 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 2 9 10
M  V30 23 1 18 21
M  V30 24 1 20 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 22 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00991

>  <SMILES>
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB00904
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8789 -0.4793 -2.0784 0
M  V30 2 C 0.5194 0.1263 -1.0724 0
M  V30 3 C -0.886 0.3815 -0.7733 0
M  V30 4 C 1.5305 0.5964 -0.0196 0 CFG=1
M  V30 5 C -2.0671 -0.0201 -1.4545 0
M  V30 6 C -1.2692 1.1331 0.3236 0
M  V30 7 C 1.0477 1.902 0.6559 0
M  V30 8 C 1.7448 -0.5275 1.0003 0
M  V30 9 C -3.1535 0.491 -0.7341 0
M  V30 10 C -2.318 -0.7739 -2.6198 0
M  V30 11 N -2.6401 1.1749 0.3541 0
M  V30 12 C -0.3458 1.7827 1.2956 0
M  V30 13 N 2.7772 -1.4681 0.5973 0
M  V30 14 C -4.48 0.2786 -1.147 0
M  V30 15 C -3.6352 -0.9917 -3.0346 0
M  V30 16 C -3.4481 1.8366 1.3567 0
M  V30 17 C 4.1222 -1.3903 0.8805 0
M  V30 18 C 2.5633 -2.6237 -0.1011 0
M  V30 19 C -4.6998 -0.4705 -2.3068 0
M  V30 20 N 4.7564 -2.4387 0.3944 0
M  V30 21 C 4.7537 -0.2749 1.629 0
M  V30 22 C 3.8022 -3.2031 -0.2221 0
M  V30 23 H 2.4657 0.8285 -0.5456 0
M  V30 24 H 1.7716 2.2281 1.4122 0
M  V30 25 H 1.0149 2.6925 -0.1068 0
M  V30 26 H 2.0515 -0.1253 1.9727 0
M  V30 27 H 0.8322 -1.1108 1.1745 0
M  V30 28 H -1.4907 -1.1811 -3.1964 0
M  V30 29 H -0.2927 1.1802 2.2095 0
M  V30 30 H -0.7005 2.7817 1.5716 0
M  V30 31 H -5.3207 0.6805 -0.5907 0
M  V30 32 H -3.8243 -1.5715 -3.9346 0
M  V30 33 H -4.3208 1.2177 1.5801 0
M  V30 34 H -2.8682 1.9668 2.2731 0
M  V30 35 H -3.7542 2.8072 0.9589 0
M  V30 36 H 1.5877 -2.9238 -0.4584 0
M  V30 37 H -5.7183 -0.6475 -2.6448 0
M  V30 38 H 4.5059 0.6903 1.1772 0
M  V30 39 H 4.4209 -0.2731 2.6714 0
M  V30 40 H 5.8433 -0.3789 1.6227 0
M  V30 41 H 4.0572 -4.1289 -0.7206 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 7 12
M  V30 23 1 9 11
M  V30 24 1 15 19
M  V30 25 1 20 22
M  V30 26 1 4 23
M  V30 27 1 7 24
M  V30 28 1 7 25
M  V30 29 1 8 26
M  V30 30 1 8 27
M  V30 31 1 10 28
M  V30 32 1 12 29
M  V30 33 1 12 30
M  V30 34 1 14 31
M  V30 35 1 15 32
M  V30 36 1 16 33
M  V30 37 1 16 34
M  V30 38 1 16 35
M  V30 39 1 18 36
M  V30 40 1 19 37
M  V30 41 1 21 38
M  V30 42 1 21 39
M  V30 43 1 21 40
M  V30 44 1 22 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00904

>  <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

$$$$
DB01217
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -4.3044 1.5129 0.2387 0
M  V30 2 C -3.4076 1.3415 0.9564 0
M  V30 3 C -2.2641 1.1199 1.8837 0
M  V30 4 C -1.062 0.5267 1.1194 0
M  V30 5 C -2.6985 0.1322 2.9883 0
M  V30 6 C -1.9668 2.4739 2.5664 0
M  V30 7 C -1.2259 -0.6654 0.3788 0
M  V30 8 C 0.212 1.1142 1.1252 0
M  V30 9 C -0.1724 -1.2759 -0.3364 0
M  V30 10 C 1.283 0.5415 0.4211 0
M  V30 11 C 1.0803 -0.6493 -0.2962 0
M  V30 12 C -0.4332 -2.5737 -1.1282 0
M  V30 13 C 2.6478 1.192 0.4389 0
M  V30 14 C -1.0259 -3.6096 -0.2378 0
M  V30 15 C -1.4223 -2.2733 -2.2751 0
M  V30 16 C 0.8345 -3.1909 -1.7596 0
M  V30 17 N 3.0388 1.6525 -0.8804 0
M  V30 18 N -1.4962 -4.4147 0.4547 0
M  V30 19 N 3.9549 0.9854 -1.6117 0
M  V30 20 C 2.611 2.7672 -1.5326 0
M  V30 21 C 4.0296 1.7565 -2.7003 0
M  V30 22 N 3.2237 2.8594 -2.6902 0
M  V30 23 H -3.5367 0.5319 3.5726 0
M  V30 24 H -1.8747 -0.0723 3.6826 0
M  V30 25 H -3.0309 -0.8292 2.5792 0
M  V30 26 H -1.1779 2.3826 3.3222 0
M  V30 27 H -1.6564 3.2343 1.8389 0
M  V30 28 H -2.8567 2.8666 3.0748 0
M  V30 29 H -2.2111 -1.1368 0.3585 0
M  V30 30 H 0.3957 2.0309 1.6811 0
M  V30 31 H 1.9314 -1.0694 -0.8313 0
M  V30 32 H 3.4015 0.482 0.7988 0
M  V30 33 H 2.6718 2.0637 1.1029 0
M  V30 34 H -1.6169 -3.169 -2.8778 0
M  V30 35 H -1.0289 -1.4989 -2.9444 0
M  V30 36 H -2.3943 -1.9256 -1.9049 0
M  V30 37 H 1.2934 -2.5156 -2.4912 0
M  V30 38 H 1.5875 -3.4337 -0.9996 0
M  V30 39 H 0.6015 -4.1255 -2.2855 0
M  V30 40 H 1.876 3.4528 -1.135 0
M  V30 41 H 4.6893 1.511 -3.5228 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 3 14 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 10 11
M  V30 23 1 21 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 11 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 15 34
M  V30 36 1 15 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01217

>  <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

$$$$
DB01487
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4191 -0.9359 -2.2629 0
M  V30 2 C 1.9304 0.1344 -1.9172 0
M  V30 3 N 1.7706 0.5169 -0.6072 0
M  V30 4 C 1.4299 1.1497 -2.9204 0
M  V30 5 C 2.131 -0.3366 0.5147 0
M  V30 6 C -0.0922 1.1978 -2.9245 0
M  V30 7 C 0.9033 -1.0177 1.2143 0
M  V30 8 C -0.628 2.0716 -4.0461 0
M  V30 9 C -0.064 0.1238 1.6587 0
M  V30 10 C 0.2603 -2.0327 0.2072 0
M  V30 11 C 1.4272 -1.7956 2.4767 0
M  V30 12 O -2.047 2.0897 -3.9668 0
M  V30 13 C -1.2181 0.4646 0.9188 0
M  V30 14 C 0.2278 0.9172 2.7856 0
M  V30 15 C -0.8786 -2.8867 0.7629 0
M  V30 16 C 2.3311 -2.9993 2.2154 0
M  V30 17 C -2.0574 1.518 1.3023 0
M  V30 18 C -0.6048 1.9685 3.1745 0
M  V30 19 O -3.1936 1.9206 0.6553 0
M  V30 20 C -1.7447 2.2632 2.4358 0
M  V30 21 C -3.5839 1.1802 -0.4949 0
M  V30 22 H 1.341 1.4095 -0.3951 0
M  V30 23 H 1.8109 0.8674 -3.9085 0
M  V30 24 H 1.848 2.1328 -2.6756 0
M  V30 25 H 2.6646 0.3094 1.2223 0
M  V30 26 H 2.8451 -1.0899 0.1666 0
M  V30 27 H -0.4631 1.5757 -1.9643 0
M  V30 28 H -0.5081 0.1863 -3.0175 0
M  V30 29 H -0.261 3.0985 -3.9524 0
M  V30 30 H -0.3379 1.6755 -5.0243 0
M  V30 31 H -0.1047 -1.517 -0.6878 0
M  V30 32 H 1.0346 -2.7132 -0.1694 0
M  V30 33 H 2.0074 -1.1231 3.1191 0
M  V30 34 H 0.5753 -2.1274 3.0842 0
M  V30 35 H -2.3662 2.641 -4.7022 0
M  V30 36 H -1.461 -0.0925 0.0227 0
M  V30 37 H 1.1184 0.7457 3.3838 0
M  V30 38 H -0.5369 -3.5572 1.5556 0
M  V30 39 H -1.6957 -2.2802 1.1611 0
M  V30 40 H -1.2908 -3.5129 -0.0353 0
M  V30 41 H 2.6612 -3.4225 3.1704 0
M  V30 42 H 1.8164 -3.7956 1.673 0
M  V30 43 H 3.2278 -2.7191 1.6568 0
M  V30 44 H -0.3607 2.5605 4.0528 0
M  V30 45 H -2.3915 3.082 2.74 0
M  V30 46 H -2.8337 1.2577 -1.2868 0
M  V30 47 H -4.513 1.6168 -0.8736 0
M  V30 48 H -3.7863 0.1344 -0.2415 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 18 20
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 4 24
M  V30 25 1 5 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 8 29
M  V30 30 1 8 30
M  V30 31 1 10 31
M  V30 32 1 10 32
M  V30 33 1 11 33
M  V30 34 1 11 34
M  V30 35 1 12 35
M  V30 36 1 13 36
M  V30 37 1 14 37
M  V30 38 1 15 38
M  V30 39 1 15 39
M  V30 40 1 15 40
M  V30 41 1 16 41
M  V30 42 1 16 42
M  V30 43 1 16 43
M  V30 44 1 18 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 21 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01487

>  <SMILES>
CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1

$$$$
DB01283
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.9666 -2.9021 -0.161 0
M  V30 2 C -0.6449 -2.7826 0.4617 0
M  V30 3 C -1.4199 -1.6143 0.3484 0
M  V30 4 C -1.1849 -3.9519 1.0219 0
M  V30 5 N -0.9551 -0.3756 -0.1458 0
M  V30 6 C -2.7505 -1.6859 0.7996 0
M  V30 7 C -2.5043 -3.9817 1.4728 0
M  V30 8 C 0.2624 0.3012 0.0707 0
M  V30 9 F -3.536 -0.6007 0.7042 0
M  V30 10 C -3.2926 -2.8436 1.355 0
M  V30 11 C 0.792 1.1478 -0.9243 0
M  V30 12 C 0.9446 0.1807 1.2899 0
M  V30 13 C 1.9855 1.8517 -0.669 0
M  V30 14 C 0.1435 1.2847 -2.2863 0
M  V30 15 C 2.1289 0.8808 1.5289 0
M  V30 16 C 2.6647 1.7147 0.5471 0
M  V30 17 C -1.1957 1.9776 -2.2705 0
M  V30 18 C 3.918 2.4947 0.8116 0
M  V30 19 O -2.0661 1.8948 -1.4175 0
M  V30 20 O -1.4153 2.7041 -3.3868 0
M  V30 21 H -0.5771 -4.8513 1.0957 0
M  V30 22 H -1.7102 0.2693 -0.4037 0
M  V30 23 H -2.915 -4.8915 1.9033 0
M  V30 24 H -4.3246 -2.8424 1.6922 0
M  V30 25 H 0.5437 -0.449 2.0798 0
M  V30 26 H 2.3993 2.5079 -1.433 0
M  V30 27 H 0.811 1.8463 -2.9517 0
M  V30 28 H 0.016 0.2937 -2.7373 0
M  V30 29 H 2.6248 0.7699 2.4901 0
M  V30 30 H 4.5695 1.963 1.5129 0
M  V30 31 H 4.4877 2.6424 -0.1117 0
M  V30 32 H 3.6678 3.4728 1.234 0
M  V30 33 H -2.3149 3.0718 -3.2571 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 7 10
M  V30 21 1 15 16
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 7 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 18 30
M  V30 32 1 18 31
M  V30 33 1 18 32
M  V30 34 1 20 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01283

>  <SMILES>
CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1

$$$$
DB01298
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.411 -0.8835 1.9284 0
M  V30 2 O -1.878 -2.1623 2.345 0
M  V30 3 O -3.6948 -0.4079 2.3934 0
M  V30 4 N -1.2994 0.2924 2.2968 0
M  V30 5 C -2.4508 -0.8429 0.1543 0
M  V30 6 C 0.0408 0.4343 1.9273 0
M  V30 7 C -2.7771 0.3496 -0.4947 0
M  V30 8 C -2.1461 -1.9901 -0.5795 0
M  V30 9 N 0.5178 1.6177 2.0618 0
M  V30 10 C 0.7689 -0.7429 1.4467 0
M  V30 11 C -2.7849 0.3904 -1.8912 0
M  V30 12 C -2.1599 -1.9344 -1.9757 0
M  V30 13 C 1.8247 1.8427 1.7042 0
M  V30 14 C 2.0372 -0.5026 1.1168 0
M  V30 15 C -2.4924 -0.7515 -2.6432 0
M  V30 16 O 2.3086 2.9688 1.785 0
M  V30 17 N 2.5784 0.7574 1.2384 0
M  V30 18 N -2.459 -0.6922 -4.0239 0
M  V30 19 C 3.9693 0.9813 0.8467 0
M  V30 20 C 4.0893 1.3451 -0.6255 0
M  V30 21 H -1.7323 1.1343 2.6721 0
M  V30 22 H -3.0234 1.2454 0.0704 0
M  V30 23 H -1.8994 -2.9256 -0.0829 0
M  V30 24 H 0.3344 -1.727 1.3875 0
M  V30 25 H -3.0275 1.3253 -2.391 0
M  V30 26 H -1.9127 -2.8287 -2.5426 0
M  V30 27 H 2.6845 -1.2941 0.7508 0
M  V30 28 H -2.3377 -1.5352 -4.5685 0
M  V30 29 H -2.7778 0.1379 -4.5055 0
M  V30 30 H 4.5545 0.0796 1.0634 0
M  V30 31 H 4.3945 1.7889 1.4536 0
M  V30 32 H 3.5269 2.2565 -0.8534 0
M  V30 33 H 3.6993 0.5441 -1.2621 0
M  V30 34 H 5.1374 1.5136 -0.8913 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 12 15
M  V30 21 1 14 17
M  V30 22 1 4 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 14 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 31 1 19 30
M  V30 32 1 19 31
M  V30 33 1 20 32
M  V30 34 1 20 33
M  V30 35 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01298

>  <SMILES>
CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O

$$$$
DB00969
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5146 1.5944 -0.7172 0
M  V30 2 C 1.1247 0.5552 -0.1918 0
M  V30 3 N 1.2533 0.2905 1.1749 0
M  V30 4 C 0.4564 -0.4968 -0.9553 0
M  V30 5 C 0.9767 -1.0357 1.7503 0
M  V30 6 C 1.8224 1.3058 2.0475 0
M  V30 7 C 0.2884 -0.6603 -2.3599 0
M  V30 8 C -0.1808 -1.5605 -0.3435 0
M  V30 9 C -0.2406 -1.7424 1.1308 0
M  V30 10 C 0.7339 1.9061 2.8796 0
M  V30 11 C -0.4496 -1.8354 -2.558 0
M  V30 12 C 0.7009 0.0798 -3.4879 0
M  V30 13 N -0.7407 -2.3528 -1.3076 0
M  V30 14 N 0.523 1.4859 4.1786 0
M  V30 15 C -0.1881 2.8813 2.5391 0
M  V30 16 C -0.7761 -2.2952 -3.8454 0
M  V30 17 C 0.3761 -0.37 -4.7712 0
M  V30 18 C -1.5245 -3.5458 -1.0742 0
M  V30 19 C -0.494 2.1903 4.6161 0
M  V30 20 N -0.9597 3.0463 3.6606 0
M  V30 21 C -0.4092 3.6357 1.2845 0
M  V30 22 C -0.3507 -1.5429 -4.9446 0
M  V30 23 H 0.8327 -0.9511 2.8327 0
M  V30 24 H 1.88 -1.6356 1.5819 0
M  V30 25 H 2.584 0.8361 2.6801 0
M  V30 26 H 2.3185 2.0918 1.4688 0
M  V30 27 H -1.1641 -1.2872 1.5079 0
M  V30 28 H -0.2371 -2.7986 1.4176 0
M  V30 29 H 1.2715 0.9963 -3.3584 0
M  V30 30 H -1.3433 -3.2078 -3.9959 0
M  V30 31 H 0.6977 0.2034 -5.6366 0
M  V30 32 H -1.9589 -3.5122 -0.0725 0
M  V30 33 H -2.3357 -3.5938 -1.805 0
M  V30 34 H -0.8639 -4.4103 -1.1742 0
M  V30 35 H -0.9338 2.1255 5.6022 0
M  V30 36 H -1.737 3.6837 3.7653 0
M  V30 37 H 0.5433 3.9636 0.8568 0
M  V30 38 H -0.9206 3.0073 0.5488 0
M  V30 39 H -1.0221 4.5264 1.4569 0
M  V30 40 H -0.5934 -1.8799 -5.9496 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 8 9
M  V30 23 1 11 13
M  V30 24 1 17 22
M  V30 25 1 19 20
M  V30 26 1 5 23
M  V30 27 1 5 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 9 27
M  V30 31 1 9 28
M  V30 32 1 12 29
M  V30 33 1 16 30
M  V30 34 1 17 31
M  V30 35 1 18 32
M  V30 36 1 18 33
M  V30 37 1 18 34
M  V30 38 1 19 35
M  V30 39 1 20 36
M  V30 40 1 21 37
M  V30 41 1 21 38
M  V30 42 1 21 39
M  V30 43 1 22 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00969

>  <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2

$$$$
DB01215
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.5733 -1.2288 -4.429 0
M  V30 2 C 0.2556 -0.1456 -3.1316 0
M  V30 3 C 0.5708 -0.5192 -1.8262 0
M  V30 4 C -0.3148 1.0967 -3.3943 0
M  V30 5 C 0.3063 0.3514 -0.7554 0
M  V30 6 C -0.5609 1.9843 -2.3456 0
M  V30 7 C 0.6104 -0.1368 0.6303 0
M  V30 8 C -0.2443 1.6171 -1.0271 0
M  V30 9 N 1.1932 0.5554 1.55 0
M  V30 10 C 0.2123 -1.5364 0.9926 0
M  V30 11 N -0.4339 2.5632 -5.0E-4 0
M  V30 12 C 1.5842 1.9424 1.325 0
M  V30 13 C 1.0503 -2.2862 1.8264 0
M  V30 14 C -0.992 -2.0898 0.5392 0
M  V30 15 C 0.3904 2.779 1.0747 0
M  V30 16 C -1.4122 3.5139 0.1066 0
M  V30 17 C 0.7018 -3.5908 2.1787 0
M  V30 18 C -1.3361 -3.3957 0.8944 0
M  V30 19 N -0.0512 3.8091 1.7677 0
M  V30 20 N -1.1919 4.2714 1.156 0
M  V30 21 C -0.488 -4.1456 1.7092 0
M  V30 22 H 1.0255 -1.4921 -1.6496 0
M  V30 23 H -0.5534 1.387 -4.4152 0
M  V30 24 H -0.9683 2.9651 -2.5852 0
M  V30 25 H 2.096 2.3041 2.2236 0
M  V30 26 H 2.3081 2.0201 0.5053 0
M  V30 27 H 1.9747 -1.8562 2.2057 0
M  V30 28 H -1.6806 -1.5152 -0.0734 0
M  V30 29 H -2.2411 3.6118 -0.5786 0
M  V30 30 H 1.3554 -4.1704 2.8259 0
M  V30 31 H -2.2712 -3.8265 0.5449 0
M  V30 32 H -0.7605 -5.1604 1.9893 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 6 8
M  V30 22 1 12 15
M  V30 23 1 18 21
M  V30 24 1 19 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 6 24
M  V30 28 1 12 25
M  V30 29 1 12 26
M  V30 30 1 13 27
M  V30 31 1 14 28
M  V30 32 1 16 29
M  V30 33 1 17 30
M  V30 34 1 18 31
M  V30 35 1 21 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01215

>  <SMILES>
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1

$$$$
DB00939
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.4709 1.5527 2.1252 0
M  V30 2 C 0.1681 1.9728 1.0472 0
M  V30 3 C -0.1255 1.1137 -0.0414 0
M  V30 4 C -0.5701 3.151 1.2837 0
M  V30 5 N 0.6145 -0.0813 -0.1942 0
M  V30 6 C -1.1708 1.4922 -0.9061 0
M  V30 7 C -1.6156 3.4773 0.4125 0
M  V30 8 C -0.2697 4.0634 2.4416 0
M  V30 9 C 0.2167 -1.4291 -0.3333 0
M  V30 10 Cl -1.5417 0.6194 -2.357 0
M  V30 11 C -1.9084 2.6585 -0.6761 0
M  V30 12 C 1.1302 -2.419 -0.7659 0
M  V30 13 C -1.1105 -1.8224 -0.0925 0
M  V30 14 C 2.5544 -2.061 -1.0032 0
M  V30 15 C 0.7064 -3.7477 -0.9479 0
M  V30 16 C -1.5243 -3.1451 -0.2741 0
M  V30 17 O 3.095 -1.0181 -0.6766 0
M  V30 18 O 3.2456 -3.025 -1.6395 0
M  V30 19 C -0.6178 -4.1068 -0.7044 0
M  V30 20 H 1.621 0.0372 -0.0385 0
M  V30 21 H -2.2032 4.3808 0.5662 0
M  V30 22 H -0.395 3.5315 3.3902 0
M  V30 23 H -0.946 4.9251 2.4591 0
M  V30 24 H 0.7509 4.452 2.3676 0
M  V30 25 H -2.7074 2.9439 -1.3571 0
M  V30 26 H -1.8439 -1.0988 0.254 0
M  V30 27 H 1.4054 -4.5131 -1.2769 0
M  V30 28 H -2.5585 -3.4187 -0.0795 0
M  V30 29 H 4.145 -2.6473 -1.7345 0
M  V30 30 H -0.9394 -5.1353 -0.8476 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 7 11
M  V30 20 1 16 19
M  V30 21 1 5 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 11 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 18 29
M  V30 31 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00939

>  <SMILES>
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1

$$$$
DB00990
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9085 -3.7176 -3.4748 0
M  V30 2 C -2.3058 -2.783 -2.9625 0
M  V30 3 C -2.774 -2.1621 -1.7091 0
M  V30 4 C -1.0724 -2.2462 -3.567 0
M  V30 5 C -2.1367 -1.1129 -1.1603 0
M  V30 6 C -0.4342 -1.2016 -3.0232 0
M  V30 7 C -2.5674 -0.5827 0.1289 0
M  V30 8 C -0.8871 -0.4557 -1.7719 0 CFG=2
M  V30 9 C -3.8177 -0.1494 0.3521 0
M  V30 10 C -1.49 -0.5439 1.1812 0
M  V30 11 C 0.2551 -0.4582 -0.6863 0 CFG=2
M  V30 12 C -1.2564 0.9724 -2.2377 0
M  V30 13 C -0.2302 0.1709 0.6677 0 CFG=2
M  V30 14 C 1.6008 0.165 -1.1574 0
M  V30 15 C 0.9196 0.0885 1.6749 0 CFG=1
M  V30 16 C 2.6818 0.2172 -0.0612 0
M  V30 17 C 2.1505 0.8871 1.2011 0 CFG=2
M  V30 18 C 0.708 0.548 3.1134 0
M  V30 19 C 2.9978 0.7471 2.4529 0
M  V30 20 C 1.9336 2.3962 0.9852 0
M  V30 21 C 2.1337 0.5391 3.6852 0
M  V30 22 O 4.2189 0.8187 2.4786 0
M  V30 23 H -3.6402 -2.6299 -1.2554 0
M  V30 24 H -0.7285 -2.733 -4.4715 0
M  V30 25 H 0.4512 -0.8336 -3.5363 0
M  V30 26 H -4.5791 -0.1703 -0.4224 0
M  V30 27 H -4.1162 0.2455 1.3183 0
M  V30 28 H -1.8558 -0.0394 2.084 0
M  V30 29 H -1.2457 -1.5731 1.4757 0
M  V30 30 H 0.483 -1.5161 -0.4737 0
M  V30 31 H -2.1012 0.9528 -2.9386 0
M  V30 32 H -0.4254 1.4609 -2.7586 0
M  V30 33 H -1.5486 1.6241 -1.4083 0
M  V30 34 H -0.4908 1.2235 0.509 0
M  V30 35 H 2.0103 -0.4134 -1.9925 0
M  V30 36 H 1.4338 1.1784 -1.5361 0
M  V30 37 H 1.1987 -0.9771 1.7464 0
M  V30 38 H 3.5642 0.7475 -0.4394 0
M  V30 39 H 3.0183 -0.8032 0.1634 0
M  V30 40 H 0.2717 1.5517 3.1577 0
M  V30 41 H 0.0551 -0.1241 3.6787 0
M  V30 42 H 1.6084 2.9067 1.898 0
M  V30 43 H 2.8738 2.8739 0.6839 0
M  V30 44 H 1.196 2.6133 0.2084 0
M  V30 45 H 2.3749 -0.4323 4.1258 0
M  V30 46 H 2.2819 1.3432 4.409 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 6 8
M  V30 23 1 11 13
M  V30 24 1 16 17
M  V30 25 1 19 21
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 9 26
M  V30 30 1 9 27
M  V30 31 1 10 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 12 32
M  V30 36 1 12 33
M  V30 37 1 13 34
M  V30 38 1 14 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 20 42
M  V30 46 1 20 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 49 1 21 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00990

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C

$$$$
DB00977
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.392 -1.768 -3.1359 0
M  V30 2 C 4.3219 -1.2817 -2.4458 0
M  V30 3 C 3.6078 -2.0756 -1.5574 0
M  V30 4 C 3.9642 0.0396 -2.6513 0
M  V30 5 C 2.5104 -1.5431 -0.8556 0
M  V30 6 C 2.8715 0.5759 -1.9669 0
M  V30 7 C 2.112 -0.2055 -1.0774 0
M  V30 8 C 1.7631 -2.4617 0.0814 0
M  V30 9 C 0.9457 0.3965 -0.2962 0 CFG=2
M  V30 10 C 0.7926 -1.7428 1.0135 0
M  V30 11 C -0.0177 -0.7116 0.2248 0 CFG=1
M  V30 12 C 0.1654 1.5133 -1.0388 0
M  V30 13 C -1.1148 -0.0594 1.0698 0 CFG=1
M  V30 14 C -1.025 2.0689 -0.2325 0
M  V30 15 C -1.9606 0.9526 0.2647 0 CFG=2
M  V30 16 C -2.1613 -0.9543 1.7293 0
M  V30 17 C -3.0309 1.337 1.3314 0 CFG=2
M  V30 18 C -2.6704 0.329 -0.9738 0
M  V30 19 C -3.3632 -0.0243 1.9952 0
M  V30 20 O -4.2032 1.8786 0.7403 0
M  V30 21 C -2.5518 2.2967 2.3498 0
M  V30 22 C -2.1776 3.0799 3.1806 0
M  V30 23 H 5.5189 -2.6988 -2.8908 0
M  V30 24 H 3.8922 -3.1115 -1.3963 0
M  V30 25 H 4.5345 0.6568 -3.3392 0
M  V30 26 H 2.6351 1.6214 -2.1418 0
M  V30 27 H 1.2041 -3.1819 -0.5296 0
M  V30 28 H 2.4761 -3.0306 0.6902 0
M  V30 29 H 1.4084 0.8741 0.5814 0
M  V30 30 H 1.3471 -1.2478 1.8212 0
M  V30 31 H 0.1399 -2.4862 1.4844 0
M  V30 32 H -0.4724 -1.2343 -0.6262 0
M  V30 33 H -0.1759 1.1457 -2.0135 0
M  V30 34 H 0.828 2.3604 -1.2509 0
M  V30 35 H -0.6036 0.4726 1.8879 0
M  V30 36 H -0.6107 2.6328 0.6113 0
M  V30 37 H -1.5785 2.7917 -0.844 0
M  V30 38 H -2.4579 -1.7786 1.0712 0
M  V30 39 H -1.7895 -1.3937 2.6607 0
M  V30 40 H -3.3724 -0.4648 -0.7002 0
M  V30 41 H -1.972 -0.1047 -1.6934 0
M  V30 42 H -3.2421 1.0927 -1.5141 0
M  V30 43 H -4.2728 -0.4664 1.5707 0
M  V30 44 H -3.54 0.0715 3.0733 0
M  V30 45 H -3.9724 2.7682 0.4235 0
M  V30 46 H -1.8509 3.7732 3.9212 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 3 21 22
M  V30 22 1 6 7
M  V30 23 1 10 11
M  V30 24 1 14 15
M  V30 25 1 17 19
M  V30 26 1 1 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00977

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

$$$$
DB00902
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4862 1.2971 -3.164 0
M  V30 2 C -1.8689 1.0821 -2.0611 0
M  V30 3 C 0.7635 1.9293 -2.0631 0
M  V30 4 C -1.7385 1.0926 -0.658 0
M  V30 5 C -3.1222 0.8675 -2.6618 0
M  V30 6 C 0.6487 1.87 -0.6603 0
M  V30 7 C 1.9024 2.4927 -2.6658 0
M  V30 8 N -0.4775 1.28 -0.0308 0
M  V30 9 C -2.9175 0.9313 0.0992 0
M  V30 10 C -4.2645 0.6885 -1.8869 0
M  V30 11 C 1.6818 2.4638 0.0934 0
M  V30 12 C 2.924 3.0366 -1.8927 0
M  V30 13 C -0.2197 0.479 1.1941 0
M  V30 14 C -4.1629 0.7281 -0.504 0
M  V30 15 C 2.8078 3.0321 -0.5107 0
M  V30 16 C -0.1476 -1.0288 0.895 0 CFG=2
M  V30 17 C -0.0663 -1.8662 2.1794 0
M  V30 18 C 1.1025 -1.4247 0.0986 0
M  V30 19 N 1.2779 -2.4464 2.1602 0
M  V30 20 C 1.565 -2.7142 0.7508 0
M  V30 21 C 1.3831 -3.6422 2.9837 0
M  V30 22 H -3.2137 0.846 -3.7456 0
M  V30 23 H 1.9927 2.519 -3.7496 0
M  V30 24 H -2.8972 0.9899 1.1827 0
M  V30 25 H -5.2283 0.5311 -2.3631 0
M  V30 26 H 1.6151 2.5265 1.1757 0
M  V30 27 H 3.7957 3.4758 -2.3697 0
M  V30 28 H 0.7012 0.7711 1.7087 0
M  V30 29 H -0.9989 0.6744 1.9393 0
M  V30 30 H -5.051 0.6102 0.1114 0
M  V30 31 H 3.5857 3.4775 0.104 0
M  V30 32 H -1.0362 -1.3514 0.3385 0
M  V30 33 H -0.2267 -1.2763 3.0878 0
M  V30 34 H -0.8388 -2.6458 2.1441 0
M  V30 35 H 1.8913 -0.6683 0.1864 0
M  V30 36 H 0.8824 -1.5598 -0.9649 0
M  V30 37 H 0.9877 -3.5651 0.3675 0
M  V30 38 H 2.6291 -2.8967 0.5724 0
M  V30 39 H 1.1618 -3.4051 4.03 0
M  V30 40 H 2.4048 -4.036 2.9546 0
M  V30 41 H 0.7005 -4.4358 2.6593 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 6 8
M  V30 22 1 10 14
M  V30 23 1 12 15
M  V30 24 1 19 20
M  V30 25 1 5 22
M  V30 26 1 7 23
M  V30 27 1 9 24
M  V30 28 1 10 25
M  V30 29 1 11 26
M  V30 30 1 12 27
M  V30 31 1 13 28
M  V30 32 1 13 29
M  V30 33 1 14 30
M  V30 34 1 15 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 17 34
M  V30 38 1 18 35
M  V30 39 1 18 36
M  V30 40 1 20 37
M  V30 41 1 20 38
M  V30 42 1 21 39
M  V30 43 1 21 40
M  V30 44 1 21 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00902

>  <SMILES>
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

$$$$
DB01280
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5569 -0.159 -2.4681 0
M  V30 2 C 0.852 0.3595 -1.1418 0 CFG=1
M  V30 3 C 1.6658 -0.9946 -2.8715 0 CFG=1
M  V30 4 N -0.2258 -0.0071 -0.2465 0
M  V30 5 C 2.2376 -0.1752 -0.7545 0 CFG=2
M  V30 6 C 2.3473 -1.4406 -1.588 0 CFG=2
M  V30 7 C 1.1401 -2.1544 -3.7107 0
M  V30 8 C -0.6797 0.7612 0.7918 0
M  V30 9 C -0.9786 -1.1496 -0.268 0
M  V30 10 O 2.4454 -0.4379 0.6254 0
M  V30 11 O 3.7093 -1.8087 -1.7546 0
M  V30 12 O 0.5432 -1.6538 -4.904 0
M  V30 13 N -0.2436 1.9739 1.1665 0
M  V30 14 C -1.6896 0.0166 1.3767 0
M  V30 15 N -1.8656 -1.1752 0.7043 0
M  V30 16 C -0.9014 2.4414 2.2381 0
M  V30 17 C -2.3056 0.6041 2.483 0
M  V30 18 N -1.8945 1.8293 2.9039 0
M  V30 19 N -0.5261 3.6692 2.7019 0
M  V30 20 O -3.328 -0.0525 3.1419 0
M  V30 21 C -3.8385 0.6783 4.2496 0
M  V30 22 H 0.8633 1.4527 -1.2158 0
M  V30 23 H 2.3327 -0.3755 -3.4852 0
M  V30 24 H 3.0064 0.5429 -1.068 0
M  V30 25 H 1.8239 -2.2687 -1.0955 0
M  V30 26 H 1.9469 -2.8363 -3.9943 0
M  V30 27 H 0.3722 -2.7194 -3.1727 0
M  V30 28 H -0.8476 -1.9276 -1.0078 0
M  V30 29 H 3.3309 -0.8419 0.7006 0
M  V30 30 H 3.7432 -2.6581 -2.2307 0
M  V30 31 H -0.0868 -0.9598 -4.6285 0
M  V30 32 H 0.2296 4.1415 2.2393 0
M  V30 33 H -0.9955 4.0279 3.5146 0
M  V30 34 H -4.6342 0.0811 4.7057 0
M  V30 35 H -3.0662 0.8389 5.01 0
M  V30 36 H -4.2788 1.6291 3.9294 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 5 6
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 19 32
M  V30 35 1 19 33
M  V30 36 1 21 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01280

>  <SMILES>
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
DB00999
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.5971 -0.1705 3.5866 0
M  V30 2 C 0.2376 -0.1526 1.8969 0
M  V30 3 C -0.8846 0.4663 1.3433 0
M  V30 4 C 1.1635 -0.7926 1.0541 0
M  V30 5 S -2.0938 1.2699 2.3463 0
M  V30 6 C -1.0761 0.4478 -0.043 0
M  V30 7 C 0.9844 -0.8432 -0.3342 0
M  V30 8 O -3.0549 1.9198 1.4842 0
M  V30 9 O -2.5041 0.3822 3.4063 0
M  V30 10 N -1.2331 2.5275 3.0482 0
M  V30 11 C -0.1411 -0.2032 -0.8547 0
M  V30 12 N 1.94 -1.4541 -1.1266 0
M  V30 13 S -0.3502 -0.1572 -2.6029 0
M  V30 14 C 1.6943 -1.747 -2.5126 0
M  V30 15 O -0.5614 1.2206 -2.9859 0
M  V30 16 O -1.2708 -1.2135 -2.9555 0
M  V30 17 N 1.1743 -0.5711 -3.1522 0
M  V30 18 H 2.0415 -1.2608 1.4964 0
M  V30 19 H -1.9377 0.9357 -0.4981 0
M  V30 20 H -1.1862 2.3937 4.0599 0
M  V30 21 H -1.6392 3.4223 2.7704 0
M  V30 22 H 2.681 -1.9814 -0.6778 0
M  V30 23 H 1.0233 -2.6056 -2.6263 0
M  V30 24 H 2.6397 -2.0196 -2.9928 0
M  V30 25 H 1.7998 0.2298 -3.1605 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 7 11
M  V30 18 1 14 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 12 22
M  V30 24 1 14 23
M  V30 25 1 14 24
M  V30 26 1 17 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00999

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1

$$$$
DB01025
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9596 -1.4397 1.2796 0
M  V30 2 C 0.2479 -0.5237 0.8907 0
M  V30 3 C -0.658 0.175 1.8051 0
M  V30 4 C 0.2592 -0.0699 -0.5059 0
M  V30 5 C -1.4365 1.2108 1.3226 0
M  V30 6 C -0.7522 -0.1752 3.1494 0
M  V30 7 C -0.5758 0.9832 -0.863 0
M  V30 8 C 1.0886 -0.6805 -1.4525 0
M  V30 9 O -1.4126 1.6274 0.0123 0
M  V30 10 N -2.2946 1.9053 2.1061 0
M  V30 11 C -1.6343 0.5325 3.9734 0
M  V30 12 C -0.5841 1.4334 -2.1818 0
M  V30 13 C 1.0881 -0.2351 -2.7834 0
M  V30 14 C -2.3855 1.5731 3.414 0
M  V30 15 C -1.7503 0.2171 5.4155 0
M  V30 16 C 0.2414 0.8287 -3.1346 0
M  V30 17 C 1.9752 -0.8747 -3.8376 0
M  V30 18 N -3.3319 2.2842 4.1165 0
M  V30 19 O -2.2788 0.9061 6.2693 0
M  V30 20 O -1.1869 -0.964 5.729 0
M  V30 21 C 1.6244 -2.3496 -4.0478 0
M  V30 22 C 3.4588 -0.7094 -3.4994 0
M  V30 23 H -0.1421 -0.9849 3.5426 0
M  V30 24 H 1.7322 -1.5029 -1.1452 0
M  V30 25 H -1.2329 2.2562 -2.4732 0
M  V30 26 H 0.2175 1.1976 -4.1586 0
M  V30 27 H 1.8039 -0.3633 -4.7941 0
M  V30 28 H -3.2507 2.3491 5.127 0
M  V30 29 H -3.8014 3.0189 3.6063 0
M  V30 30 H -1.3353 -1.0591 6.6937 0
M  V30 31 H 1.8221 -2.9497 -3.153 0
M  V30 32 H 0.565 -2.4676 -4.3014 0
M  V30 33 H 2.2144 -2.7721 -4.8682 0
M  V30 34 H 3.7321 -1.242 -2.582 0
M  V30 35 H 4.0838 -1.1006 -4.3094 0
M  V30 36 H 3.7131 0.3472 -3.3602 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 7 9
M  V30 23 1 11 14
M  V30 24 1 13 16
M  V30 25 1 6 23
M  V30 26 1 8 24
M  V30 27 1 12 25
M  V30 28 1 16 26
M  V30 29 1 17 27
M  V30 30 1 18 28
M  V30 31 1 18 29
M  V30 32 1 20 30
M  V30 33 1 21 31
M  V30 34 1 21 32
M  V30 35 1 21 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01025

>  <SMILES>
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1

$$$$
DB01246
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.1604 1.9269 -3.213 0
M  V30 2 C -1.4984 1.5531 -2.098 0
M  V30 3 C 1.1331 2.4021 -2.0845 0
M  V30 4 C -1.3141 1.3684 -0.7132 0
M  V30 5 C -2.7736 1.4188 -2.6759 0
M  V30 6 C 1.073 2.1506 -0.699 0
M  V30 7 C 2.2483 3.0463 -2.6501 0
M  V30 8 N -0.0294 1.4745 -0.1147 0
M  V30 9 C -2.4651 1.0948 0.0558 0
M  V30 10 C -3.8863 1.1273 -1.8926 0
M  V30 11 C 2.136 2.6442 0.0854 0
M  V30 12 C 3.3005 3.4848 -1.8522 0
M  V30 13 C 0.253 0.5745 1.0317 0
M  V30 14 C -3.7325 0.972 -0.5232 0
M  V30 15 C 3.238 3.2942 -0.4802 0
M  V30 16 C 0.2347 -0.9271 0.6433 0 CFG=2
M  V30 17 C 0.2541 -1.7683 1.9435 0
M  V30 18 C 1.4175 -1.2792 -0.2666 0
M  V30 19 N 0.2521 -3.2286 1.7459 0
M  V30 20 C -0.995 -3.7039 1.1432 0
M  V30 21 C 0.4764 -3.912 3.0224 0
M  V30 22 H -2.9054 1.5481 -3.7481 0
M  V30 23 H 2.2953 3.2192 -3.7231 0
M  V30 24 H -2.4061 0.993 1.1344 0
M  V30 25 H -4.8669 1.0325 -2.3505 0
M  V30 26 H 2.1129 2.5683 1.1684 0
M  V30 27 H 4.153 3.9879 -2.2997 0
M  V30 28 H 1.2208 0.776 1.5016 0
M  V30 29 H -0.4661 0.7702 1.8356 0
M  V30 30 H -4.5965 0.7614 0.1017 0
M  V30 31 H 4.0391 3.6583 0.1578 0
M  V30 32 H -0.6882 -1.1473 0.0974 0
M  V30 33 H 1.1618 -1.4939 2.4985 0
M  V30 34 H -0.5963 -1.4785 2.5759 0
M  V30 35 H 2.3726 -1.058 0.2213 0
M  V30 36 H 1.4124 -2.3407 -0.5336 0
M  V30 37 H 1.3763 -0.7178 -1.2044 0
M  V30 38 H -1.1223 -3.3113 0.1298 0
M  V30 39 H -1.8728 -3.427 1.7382 0
M  V30 40 H -0.9813 -4.7952 1.0417 0
M  V30 41 H -0.315 -3.6984 3.75 0
M  V30 42 H 1.4363 -3.612 3.4574 0
M  V30 43 H 0.5278 -4.9966 2.8757 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 8
M  V30 22 1 10 14
M  V30 23 1 12 15
M  V30 24 1 5 22
M  V30 25 1 7 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 12 27
M  V30 30 1 13 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01246

>  <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12

$$$$
DB01637
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.6435 -5.566 -0.2314 0
M  V30 2 C -6.1244 -5.0757 -1.4736 0
M  V30 3 C -4.9927 -5.0369 -2.4962 0
M  V30 4 C -3.7582 -4.2055 -2.0767 0 CFG=2
M  V30 5 C -4.117 -2.7199 -1.8635 0
M  V30 6 C -2.6615 -4.3811 -3.1341 0
M  V30 7 C -2.9289 -1.8523 -1.4288 0
M  V30 8 C -3.3838 -0.4303 -1.0794 0
M  V30 9 C -2.2206 0.5445 -0.7908 0 CFG=2
M  V30 10 C -1.415 0.1223 0.4558 0
M  V30 11 C -2.786 1.9629 -0.6502 0
M  V30 12 C -0.2355 1.05 0.7744 0
M  V30 13 C 0.6146 0.4869 1.9194 0
M  V30 14 C 1.724 1.4463 2.4048 0 CFG=2
M  V30 15 C 2.7676 1.7201 1.3013 0
M  V30 16 C 2.3681 0.8601 3.6668 0
M  V30 17 C 3.8812 2.6851 1.7273 0
M  V30 18 C 4.7943 3.0314 0.5456 0
M  V30 19 C 5.8619 4.0885 0.8839 0
M  V30 20 C 6.6234 4.4805 -0.3846 0
M  V30 21 C 6.8481 3.6049 1.948 0
M  V30 22 H -6.3984 -5.5813 0.3812 0
M  V30 23 H -6.565 -4.0867 -1.3204 0
M  V30 24 H -6.9151 -5.7469 -1.8246 0
M  V30 25 H -4.6634 -6.0699 -2.6684 0
M  V30 26 H -5.3866 -4.6642 -3.4497 0
M  V30 27 H -3.3717 -4.6082 -1.1317 0
M  V30 28 H -4.548 -2.309 -2.7852 0
M  V30 29 H -4.8904 -2.6426 -1.0909 0
M  V30 30 H -2.467 -5.4426 -3.3216 0
M  V30 31 H -2.9486 -3.9169 -4.0835 0
M  V30 32 H -1.7163 -3.9377 -2.8068 0
M  V30 33 H -2.1877 -1.7999 -2.2334 0
M  V30 34 H -2.4487 -2.3185 -0.5622 0
M  V30 35 H -3.9711 -0.0392 -1.9203 0
M  V30 36 H -4.0592 -0.4654 -0.215 0
M  V30 37 H -1.5473 0.5392 -1.6578 0
M  V30 38 H -2.0819 0.0723 1.3259 0
M  V30 39 H -1.017 -0.8871 0.3042 0
M  V30 40 H -3.4082 2.2225 -1.5137 0
M  V30 41 H -3.402 2.0563 0.2504 0
M  V30 42 H -1.987 2.7085 -0.5991 0
M  V30 43 H -0.6035 2.0412 1.0603 0
M  V30 44 H 0.3752 1.1678 -0.1266 0
M  V30 45 H -0.0497 0.2605 2.7635 0
M  V30 46 H 1.0608 -0.466 1.6077 0
M  V30 47 H 1.2544 2.399 2.6828 0
M  V30 48 H 3.2153 0.7735 0.9733 0
M  V30 49 H 2.2641 2.1505 0.4286 0
M  V30 50 H 1.6066 0.6093 4.4134 0
M  V30 51 H 2.9301 -0.0513 3.4377 0
M  V30 52 H 3.0495 1.5753 4.137 0
M  V30 53 H 4.4765 2.2271 2.5227 0
M  V30 54 H 3.4374 3.6033 2.1298 0
M  V30 55 H 5.2791 2.1168 0.1809 0
M  V30 56 H 4.1753 3.4086 -0.2785 0
M  V30 57 H 5.3594 4.9868 1.2646 0
M  V30 58 H 5.9387 4.8708 -1.145 0
M  V30 59 H 7.1519 3.6219 -0.8123 0
M  V30 60 H 7.3614 5.2609 -0.1705 0
M  V30 61 H 6.3505 3.4423 2.9087 0
M  V30 62 H 7.3277 2.6672 1.6479 0
M  V30 63 H 7.6351 4.3485 2.1143 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 1 22
M  V30 22 1 2 23
M  V30 23 1 2 24
M  V30 24 1 3 25
M  V30 25 1 3 26
M  V30 26 1 4 27
M  V30 27 1 5 28
M  V30 28 1 5 29
M  V30 29 1 6 30
M  V30 30 1 6 31
M  V30 31 1 6 32
M  V30 32 1 7 33
M  V30 33 1 7 34
M  V30 34 1 8 35
M  V30 35 1 8 36
M  V30 36 1 9 37
M  V30 37 1 10 38
M  V30 38 1 10 39
M  V30 39 1 11 40
M  V30 40 1 11 41
M  V30 41 1 11 42
M  V30 42 1 12 43
M  V30 43 1 12 44
M  V30 44 1 13 45
M  V30 45 1 13 46
M  V30 46 1 14 47
M  V30 47 1 15 48
M  V30 48 1 15 49
M  V30 49 1 16 50
M  V30 50 1 16 51
M  V30 51 1 16 52
M  V30 52 1 17 53
M  V30 53 1 17 54
M  V30 54 1 18 55
M  V30 55 1 18 56
M  V30 56 1 19 57
M  V30 57 1 20 58
M  V30 58 1 20 59
M  V30 59 1 20 60
M  V30 60 1 21 61
M  V30 61 1 21 62
M  V30 62 1 21 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 9 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01637

>  <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO

$$$$
DB01598
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.2409 1.607 -2.0895 0
M  V30 2 C 0.619 0.2956 -1.3888 0
M  V30 3 C -1.4114 1.9678 -0.738 0
M  V30 4 C 1.708 0.3416 -0.6046 0
M  V30 5 C 0.1734 -1.1294 -1.6103 0
M  V30 6 C -2.2496 3.2011 -1.0708 0
M  V30 7 N 2.1107 -0.9228 -0.2521 0
M  V30 8 C 2.4052 1.5391 -0.0814 0
M  V30 9 C 1.2816 -1.9366 -0.9286 0 CFG=1
M  V30 10 N -3.2357 3.3991 0.0041 0
M  V30 11 C 1.9876 -1.443 0.9985 0
M  V30 12 O 1.9528 2.6627 0.043 0
M  V30 13 O 3.6785 1.2638 0.2606 0
M  V30 14 C 1.1199 -2.6077 0.4715 0 CFG=2
M  V30 15 C -3.8117 4.5442 -0.0519 0
M  V30 16 O 2.321 -1.0423 2.089 0
M  V30 17 C 1.7293 -3.9902 0.6117 0 CFG=2
M  V30 18 N -4.7468 4.9374 0.8374 0
M  V30 19 O 0.9703 -4.8941 -0.1931 0
M  V30 20 C 1.7167 -4.4579 2.0605 0
M  V30 21 H -2.0619 1.0985 -0.5899 0
M  V30 22 H -0.8622 2.1331 0.1953 0
M  V30 23 H -0.8029 -1.3196 -1.1527 0
M  V30 24 H 0.124 -1.3665 -2.6783 0
M  V30 25 H -1.5969 4.0789 -1.1646 0
M  V30 26 H -2.7804 3.0542 -2.0196 0
M  V30 27 H 1.8796 -2.5149 -1.6453 0
M  V30 28 H 4.0101 2.1066 0.6307 0
M  V30 29 H 0.0923 -2.5595 0.8559 0
M  V30 30 H -3.5992 5.304 -0.8257 0
M  V30 31 H 2.7575 -4.0065 0.2336 0
M  V30 32 H -5.1897 5.844 0.8012 0
M  V30 33 H -4.994 4.3011 1.5841 0
M  V30 34 H 0.2313 -5.2402 0.3379 0
M  V30 35 H 2.336 -3.8167 2.6946 0
M  V30 36 H 0.699 -4.4573 2.4668 0
M  V30 37 H 2.0879 -5.4855 2.1337 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 7 9
M  V30 21 1 11 14
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 9 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01598

>  <SMILES>
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

$$$$
DB00956
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3311 -0.2434 2.1114 0
M  V30 2 C 2.7011 -0.6184 1.1204 0
M  V30 3 C 2.1797 0.3573 0.0472 0 CFG=2
M  V30 4 C 2.5209 -2.0978 0.8569 0
M  V30 5 O 1.8308 1.6371 0.6483 0
M  V30 6 C 0.9322 -0.1523 -0.6951 0 CFG=2
M  V30 7 C 1.0783 -2.4102 0.4837 0
M  V30 8 C 0.4899 1.4975 0.9352 0
M  V30 9 C -0.0671 0.4338 0.2485 0
M  V30 10 C 0.702 -1.665 -0.8027 0 CFG=1
M  V30 11 C 0.7364 0.524 -2.0759 0
M  V30 12 C -0.261 2.2522 1.8166 0
M  V30 13 C -1.3542 -0.0138 0.4667 0
M  V30 14 C -0.7852 -1.8425 -1.2588 0 CFG=1
M  V30 15 C 0.1158 -0.4171 -3.1138 0
M  V30 16 O 0.3667 3.3017 2.4186 0
M  V30 17 C -1.5929 1.8546 2.0163 0
M  V30 18 C -2.1291 0.7188 1.3643 0
M  V30 19 C -1.7804 -1.3131 -0.1601 0
M  V30 20 N -0.9599 -1.2761 -2.621 0
M  V30 21 C -0.3751 4.0286 3.3872 0
M  V30 22 C -2.2821 -0.7756 -2.9614 0
M  V30 23 H 3.0149 0.5194 -0.6446 0
M  V30 24 H 3.2139 -2.3941 0.0622 0
M  V30 25 H 2.7904 -2.6508 1.7635 0
M  V30 26 H 0.9661 -3.4894 0.3272 0
M  V30 27 H 0.4239 -2.1423 1.3201 0
M  V30 28 H 1.3649 -2.0791 -1.5766 0
M  V30 29 H 0.1165 1.4279 -2.0041 0
M  V30 30 H 1.7053 0.8505 -2.4747 0
M  V30 31 H -0.984 -2.9173 -1.3621 0
M  V30 32 H -0.1995 0.1673 -3.988 0
M  V30 33 H 0.9072 -1.071 -3.5038 0
M  V30 34 H -2.2431 2.3925 2.6998 0
M  V30 35 H -3.1497 0.4135 1.585 0
M  V30 36 H -1.8187 -2.0627 0.6418 0
M  V30 37 H -2.8059 -1.2348 -0.533 0
M  V30 38 H -1.2413 4.5207 2.9325 0
M  V30 39 H 0.2762 4.8094 3.7917 0
M  V30 40 H -0.6787 3.3845 4.2193 0
M  V30 41 H -2.3592 -0.59 -4.0391 0
M  V30 42 H -3.0539 -1.519 -2.7343 0
M  V30 43 H -2.5171 0.1603 -2.4436 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 7 10
M  V30 23 2 8 9
M  V30 24 1 14 19
M  V30 25 1 15 20
M  V30 26 1 17 18
M  V30 27 1 3 23
M  V30 28 1 4 24
M  V30 29 1 4 25
M  V30 30 1 7 26
M  V30 31 1 7 27
M  V30 32 1 10 28
M  V30 33 1 11 29
M  V30 34 1 11 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 17 34
M  V30 39 1 18 35
M  V30 40 1 19 36
M  V30 41 1 19 37
M  V30 42 1 21 38
M  V30 43 1 21 39
M  V30 44 1 21 40
M  V30 45 1 22 41
M  V30 46 1 22 42
M  V30 47 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00956

>  <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

$$$$
DB01233
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.4557 0.3137 -5.1871 0
M  V30 2 C -3.2855 -0.2467 -3.5585 0
M  V30 3 C -4.1257 -1.2604 -3.0576 0
M  V30 4 C -2.2966 0.3346 -2.7624 0
M  V30 5 N -5.0781 -1.8873 -3.8511 0
M  V30 6 C -3.9342 -1.692 -1.7405 0
M  V30 7 C -2.1304 -0.1008 -1.4446 0
M  V30 8 C -2.9603 -1.0998 -0.929 0
M  V30 9 C -1.0874 0.5295 -0.6078 0
M  V30 10 O -2.7637 -1.5975 0.3317 0
M  V30 11 O -1.3803 1.0672 0.4513 0
M  V30 12 N 0.1867 0.4684 -1.128 0
M  V30 13 C -3.7208 -1.0467 1.2393 0
M  V30 14 C 1.3217 1.06 -0.4402 0
M  V30 15 C 1.7915 0.2112 0.7577 0
M  V30 16 N 3.0464 0.7271 1.354 0
M  V30 17 C 4.2121 0.2459 0.5888 0
M  V30 18 C 3.1473 0.33 2.7716 0
M  V30 19 C 5.4436 1.118 0.8137 0
M  V30 20 C 2.2759 1.2033 3.6705 0
M  V30 21 H -1.6718 1.1299 -3.1598 0
M  V30 22 H -5.736 -2.5469 -3.46 0
M  V30 23 H -5.2478 -1.5288 -4.7845 0
M  V30 24 H -4.5358 -2.5031 -1.3394 0
M  V30 25 H 0.355 -0.0379 -1.9871 0
M  V30 26 H -3.7876 0.0437 1.157 0
M  V30 27 H -3.3983 -1.2921 2.2555 0
M  V30 28 H -4.7056 -1.4975 1.0772 0
M  V30 29 H 1.0394 2.0633 -0.1002 0
M  V30 30 H 2.1098 1.1685 -1.1911 0
M  V30 31 H 0.9784 0.2176 1.4921 0
M  V30 32 H 1.9082 -0.8398 0.4607 0
M  V30 33 H 4.4387 -0.8008 0.8276 0
M  V30 34 H 4.0041 0.2795 -0.4866 0
M  V30 35 H 2.8929 -0.7288 2.9061 0
M  V30 36 H 4.1739 0.4495 3.1341 0
M  V30 37 H 6.2552 0.7913 0.1552 0
M  V30 38 H 5.8129 1.0604 1.8414 0
M  V30 39 H 5.2288 2.1669 0.5832 0
M  V30 40 H 2.4459 0.9414 4.7201 0
M  V30 41 H 1.2086 1.0756 3.47 0
M  V30 42 H 2.5242 2.2629 3.5468 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 7 8
M  V30 21 1 4 21
M  V30 22 1 5 22
M  V30 23 1 5 23
M  V30 24 1 6 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 37 1 19 37
M  V30 38 1 19 38
M  V30 39 1 19 39
M  V30 40 1 20 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01233

>  <SMILES>
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

$$$$
DB01668
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.539 1.146 0.5729 0
M  V30 2 C 1.4281 0.6574 0.7296 0
M  V30 3 C 0.6854 0.7362 2.0134 0
M  V30 4 C 0.7881 -0.073 -0.3979 0
M  V30 5 C 1.0574 1.6164 3.0414 0
M  V30 6 C -0.4044 -0.112 2.2209 0
M  V30 7 C -0.2878 -0.8554 -0.1846 0
M  V30 8 C 1.4727 0.0397 -1.7614 0 CFG=1
M  V30 9 O 2.0854 2.4982 2.8685 0
M  V30 10 C 0.3657 1.6307 4.2569 0
M  V30 11 C -0.8507 -1.0383 1.1649 0
M  V30 12 C -1.0955 -0.1033 3.4421 0
M  V30 13 C -0.8374 -1.6604 -1.3188 0 CFG=1
M  V30 14 O 0.8952 -0.8576 -2.7567 0
M  V30 15 C 1.4411 1.4592 -2.3349 0
M  V30 16 C -0.7081 0.7665 4.4582 0
M  V30 17 O -1.6544 -1.927 1.4111 0
M  V30 18 O -2.2424 -1.8065 -1.4236 0
M  V30 19 C -0.5097 -0.9387 -2.6074 0 CFG=1
M  V30 20 C -2.4939 -2.0657 -2.7528 0
M  V30 21 C -1.2601 -1.8035 -3.5822 0
M  V30 22 O -3.5684 -2.4453 -3.1868 0
M  V30 23 H 2.5183 -0.2751 -1.6657 0
M  V30 24 H 2.2859 2.9554 3.701 0
M  V30 25 H 0.6474 2.313 5.0548 0
M  V30 26 H -1.9398 -0.7733 3.6019 0
M  V30 27 H -0.3789 -2.6592 -1.2669 0
M  V30 28 H 2.0306 2.1572 -1.7335 0
M  V30 29 H 1.8414 1.4654 -3.3546 0
M  V30 30 H 0.4195 1.8494 -2.3946 0
M  V30 31 H -1.2475 0.7738 5.4031 0
M  V30 32 H -0.9558 0.067 -2.643 0
M  V30 33 H -0.7422 -2.7364 -3.8194 0
M  V30 34 H -1.5031 -1.2579 -4.4969 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 7 11
M  V30 23 1 12 16
M  V30 24 1 14 19
M  V30 25 1 20 21
M  V30 26 1 8 23
M  V30 27 1 9 24
M  V30 28 1 10 25
M  V30 29 1 12 26
M  V30 30 1 13 27
M  V30 31 1 15 28
M  V30 32 1 15 29
M  V30 33 1 15 30
M  V30 34 1 16 31
M  V30 35 1 19 32
M  V30 36 1 21 33
M  V30 37 1 21 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 13 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01668

>  <SMILES>
[H][C@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]([H])(C)O2

$$$$
DB01606
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.8285 0.0 -2.0723 0
M  V30 2 O 0.7267 -1.0794 -3.0338 0
M  V30 3 O 2.0479 0.784 -2.0015 0
M  V30 4 C 0.4511 -0.6571 -0.378 0 CFG=2
M  V30 5 C -0.5858 1.1117 -2.2728 0 CFG=1
M  V30 6 C -1.0132 -0.2267 -0.1677 0 CFG=1
M  V30 7 C 1.4226 0.048 0.602 0
M  V30 8 C 0.6792 -2.1783 -0.3662 0
M  V30 9 N -1.1924 0.9942 -0.9369 0
M  V30 10 C -0.4158 2.6117 -1.9774 0
M  V30 11 C -2.0222 -1.2379 -0.7027 0
M  V30 12 N 1.1519 -0.1691 2.0063 0
M  V30 13 C -0.8705 2.2527 -0.5502 0
M  V30 14 O -2.3966 -1.3451 -1.8588 0
M  V30 15 O -2.461 -2.0844 0.2463 0
M  V30 16 N 1.3867 -1.3641 2.5679 0
M  V30 17 C 0.683 0.7238 2.9211 0
M  V30 18 O -0.8281 2.7458 0.5486 0
M  V30 19 N 1.049 -1.2772 3.8473 0
M  V30 20 C 0.6214 -0.0027 4.0851 0
M  V30 21 H -1.2561 0.8414 -3.0921 0
M  V30 22 H -1.2581 -0.0141 0.8771 0
M  V30 23 H 1.4267 1.1339 0.4556 0
M  V30 24 H 2.455 -0.2841 0.4311 0
M  V30 25 H 1.7411 -2.4144 -0.4992 0
M  V30 26 H 0.3438 -2.6318 0.5707 0
M  V30 27 H 0.1432 -2.6877 -1.1738 0
M  V30 28 H -1.1118 3.2716 -2.5027 0
M  V30 29 H 0.5978 3.0116 -2.0419 0
M  V30 30 H -3.082 -2.6915 -0.2119 0
M  V30 31 H 0.4411 1.7504 2.6845 0
M  V30 32 H 0.2993 0.3153 5.0663 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 6 9
M  V30 21 1 10 13
M  V30 22 1 19 20
M  V30 23 1 5 21
M  V30 24 1 6 22
M  V30 25 1 7 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 15 30
M  V30 33 1 17 31
M  V30 34 1 20 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01606

>  <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O

$$$$
DB00894
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.1764 -2.9092 0.8882 0
M  V30 2 C -4.0734 -2.3928 1.0114 0
M  V30 3 C -2.9218 -2.8354 0.2007 0
M  V30 4 C -3.8412 -1.2958 1.9683 0
M  V30 5 C -1.702 -2.2861 0.3393 0
M  V30 6 C -2.6261 -0.7494 2.1087 0
M  V30 7 C -1.3777 -1.1726 1.3404 0 CFG=2
M  V30 8 C -0.5727 -2.7176 -0.5559 0
M  V30 9 C -0.7911 0.0455 0.5309 0 CFG=2
M  V30 10 C -0.3869 -1.7119 2.3964 0
M  V30 11 C -0.0261 -1.5253 -1.3332 0
M  V30 12 C 0.3905 -0.3605 -0.4139 0 CFG=1
M  V30 13 C -0.3841 1.2452 1.4175 0
M  V30 14 C 0.8711 0.8729 -1.2279 0 CFG=1
M  V30 15 C 0.1472 2.4199 0.5985 0
M  V30 16 C 1.3204 2.0307 -0.3133 0 CFG=2
M  V30 17 C 1.9852 0.5869 -2.2332 0
M  V30 18 O 1.6302 3.2033 -1.1036 0
M  V30 19 C 2.5698 1.7361 0.541 0
M  V30 20 C 2.33 1.8473 -3.0094 0
M  V30 21 C 2.4135 3.1187 -2.2035 0
M  V30 22 O 3.0642 4.0829 -2.5941 0
M  V30 23 H -3.1385 -3.6155 -0.5201 0
M  V30 24 H -4.6967 -0.9739 2.5494 0
M  V30 25 H -2.5175 0.0346 2.8546 0
M  V30 26 H 0.2229 -3.1765 0.0416 0
M  V30 27 H -0.8988 -3.4847 -1.269 0
M  V30 28 H -1.601 0.4098 -0.1224 0
M  V30 29 H 0.5935 -1.9478 1.9721 0
M  V30 30 H -0.7659 -2.6313 2.8611 0
M  V30 31 H -0.2219 -0.9926 3.2069 0
M  V30 32 H -0.7799 -1.1777 -2.0517 0
M  V30 33 H 0.8323 -1.8766 -1.9155 0
M  V30 34 H 1.2278 -0.7176 0.197 0
M  V30 35 H 0.3721 0.9422 2.1488 0
M  V30 36 H -1.2438 1.6085 1.9897 0
M  V30 37 H 0.0127 1.2273 -1.8201 0
M  V30 38 H 0.4426 3.2361 1.2703 0
M  V30 39 H -0.6669 2.8347 -0.0115 0
M  V30 40 H 1.6817 -0.1767 -2.9566 0
M  V30 41 H 2.8748 0.196 -1.727 0
M  V30 42 H 3.4631 1.5961 -0.0758 0
M  V30 43 H 2.7953 2.5915 1.1894 0
M  V30 44 H 2.4565 0.8551 1.1773 0
M  V30 45 H 1.5695 2.0172 -3.7812 0
M  V30 46 H 3.2902 1.6977 -3.5156 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 6 7
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 20 21
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 8 26
M  V30 30 1 8 27
M  V30 31 1 9 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 15 39
M  V30 43 1 17 40
M  V30 44 1 17 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00894

>  <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

$$$$
DB00982
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9245 -3.6721 -2.03 0
M  V30 2 C 5.189 -3.6315 -3.2139 0
M  V30 3 O 6.1745 -4.3836 -3.7363 0
M  V30 4 C 4.566 -2.8305 -4.2848 0
M  V30 5 C 3.5463 -1.9519 -4.1877 0
M  V30 6 C 2.852 -1.6301 -2.9421 0
M  V30 7 C 3.0852 -1.25 -5.4452 0
M  V30 8 C 1.8339 -0.7628 -2.7977 0
M  V30 9 C 1.2055 -0.5085 -1.5145 0
M  V30 10 C 0.1845 0.3346 -1.2485 0
M  V30 11 C -0.2897 0.4282 0.1349 0
M  V30 12 C -0.51 1.1952 -2.2745 0
M  V30 13 C -1.2889 1.2033 0.5911 0
M  V30 14 C -1.7104 1.2221 1.9898 0
M  V30 15 C -0.9176 1.7333 2.9636 0
M  V30 16 C -3.1017 0.6171 2.2775 0
M  V30 17 C -1.3002 1.6973 4.4272 0
M  V30 18 C 0.4124 2.4096 2.7264 0
M  V30 19 C -3.5796 0.9646 3.7133 0
M  V30 20 C -4.1856 1.1509 1.3123 0
M  V30 21 C -3.0307 -0.9188 2.1222 0
M  V30 22 C -2.4787 0.7872 4.7468 0
M  V30 23 H 6.5229 -4.8725 -2.9617 0
M  V30 24 H 5.02 -3.0043 -5.2572 0
M  V30 25 H 3.1966 -2.1455 -2.0479 0
M  V30 26 H 2.0353 -1.4811 -5.656 0
M  V30 27 H 3.1994 -0.1648 -5.348 0
M  V30 28 H 3.6616 -1.5535 -6.3263 0
M  V30 29 H 1.4539 -0.2242 -3.6569 0
M  V30 30 H 1.6308 -1.0815 -0.6889 0
M  V30 31 H 0.2261 -0.2023 0.86 0
M  V30 32 H -0.1111 1.087 -3.2848 0
M  V30 33 H -1.5745 0.9413 -2.33 0
M  V30 34 H -0.4146 2.2552 -2.0135 0
M  V30 35 H -1.8602 1.8425 -0.0751 0
M  V30 36 H -0.442 1.3701 5.0268 0
M  V30 37 H -1.5393 2.7204 4.7445 0
M  V30 38 H 0.4449 3.3679 3.2567 0
M  V30 39 H 1.2255 1.7807 3.103 0
M  V30 40 H 0.612 2.6315 1.6752 0
M  V30 41 H -3.9265 2.0068 3.7507 0
M  V30 42 H -4.4419 0.3452 3.9905 0
M  V30 43 H -5.1797 0.7884 1.6 0
M  V30 44 H -4.217 2.2466 1.3174 0
M  V30 45 H -4.0154 0.8246 0.2803 0
M  V30 46 H -3.9786 -1.3885 2.4092 0
M  V30 47 H -2.8287 -1.2104 1.0851 0
M  V30 48 H -2.2412 -1.356 2.7429 0
M  V30 49 H -2.1484 -0.2573 4.7783 0
M  V30 50 H -2.8622 1.0226 5.7464 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 22
M  V30 23 1 3 23
M  V30 24 1 4 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 12 34
M  V30 35 1 13 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00982

>  <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O

$$$$
DB01431
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.2412 0.8791 -0.7192 0
M  V30 2 C -3.1229 9.0E-4 -0.8901 0 CFG=2
M  V30 3 C -1.8288 0.6362 -0.2725 0 CFG=2
M  V30 4 C -2.772 -0.0821 -2.4038 0
M  V30 5 C -3.514 -1.3838 -0.298 0
M  V30 6 C -0.7362 -0.0909 -1.0866 0 CFG=1
M  V30 7 C -1.559 0.37 1.2187 0
M  V30 8 C -1.8462 2.1776 -0.502 0
M  V30 9 C -1.2391 0.0077 -2.5216 0
M  V30 10 C -4.7134 -2.0224 -0.9551 0
M  V30 11 C 0.6773 0.4115 -0.7733 0 CFG=1
M  V30 12 C -0.1404 0.7987 1.6356 0
M  V30 13 C -4.7276 -3.2661 -1.4515 0
M  V30 14 C 0.9691 0.1927 0.7409 0 CFG=2
M  V30 15 C 1.7406 -0.3005 -1.6218 0
M  V30 16 C 2.3883 0.7131 1.1153 0 CFG=2
M  V30 17 C 3.1364 0.2225 -1.2969 0
M  V30 18 C 3.4408 0.1349 0.177 0
M  V30 19 C 2.7068 0.4299 2.6014 0
M  V30 20 C 4.5936 -0.4006 0.6181 0
M  V30 21 C 4.1951 0.552 2.9068 0
M  V30 22 C 5.0032 -0.4252 2.059 0
M  V30 23 H -4.4185 0.9488 0.2343 0
M  V30 24 H -3.1194 -1.0134 -2.8619 0
M  V30 25 H -3.2378 0.7332 -2.9702 0
M  V30 26 H -3.7839 -1.2549 0.7579 0
M  V30 27 H -2.6649 -2.0748 -0.3327 0
M  V30 28 H -0.7471 -1.16 -0.8264 0
M  V30 29 H -1.6536 -0.6984 1.4443 0
M  V30 30 H -2.2988 0.8864 1.8419 0
M  V30 31 H -2.6037 2.6527 0.1324 0
M  V30 32 H -2.0803 2.4439 -1.5376 0
M  V30 33 H -0.8946 2.6579 -0.2619 0
M  V30 34 H -0.8438 -0.7986 -3.1479 0
M  V30 35 H -0.9481 0.9568 -2.9856 0
M  V30 36 H -5.6165 -1.4173 -1.0192 0
M  V30 37 H 0.7461 1.4824 -1.0005 0
M  V30 38 H 0.0055 0.4831 2.6752 0
M  V30 39 H -0.0619 1.8918 1.6362 0
M  V30 40 H -3.854 -3.9089 -1.4126 0
M  V30 41 H -5.6247 -3.6668 -1.914 0
M  V30 42 H 0.9569 -0.8935 0.9217 0
M  V30 43 H 1.5457 -0.1399 -2.6884 0
M  V30 44 H 1.6996 -1.3837 -1.4487 0
M  V30 45 H 2.4051 1.8035 0.974 0
M  V30 46 H 3.872 -0.3332 -1.8904 0
M  V30 47 H 3.2127 1.2729 -1.6058 0
M  V30 48 H 2.3706 -0.5786 2.8755 0
M  V30 49 H 2.1578 1.1328 3.2391 0
M  V30 50 H 5.3075 -0.8177 -0.0888 0
M  V30 51 H 4.3783 0.3574 3.9696 0
M  V30 52 H 4.5261 1.5797 2.7091 0
M  V30 53 H 6.066 -0.1704 2.1394 0
M  V30 54 H 4.8856 -1.446 2.4411 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 6 9
M  V30 23 1 12 14
M  V30 24 1 17 18
M  V30 25 1 21 22
M  V30 26 1 1 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 6 11 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01431

>  <SMILES>
[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]

$$$$
DB01192
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0814 -1.9557 -3.6693 0
M  V30 2 C -0.4356 -1.5849 -2.6124 0
M  V30 3 C -0.6194 -0.0963 -2.2594 0 CFG=2
M  V30 4 C -1.008 -2.6098 -1.66 0
M  V30 5 O 0.4915 0.6728 -2.822 0
M  V30 6 C -0.638 0.1937 -0.7522 0 CFG=2
M  V30 7 C -0.6119 -2.3009 -0.2205 0
M  V30 8 C 1.4036 0.7181 -1.7937 0
M  V30 9 C 0.8287 0.3868 -0.5835 0
M  V30 10 C -1.1236 -0.916 0.1882 0 CFG=2
M  V30 11 C -1.3568 1.5234 -0.4182 0
M  V30 12 C 2.7465 1.0078 -1.861 0
M  V30 13 C 1.5454 0.2292 0.588 0
M  V30 14 O -2.5634 -0.9954 0.1263 0
M  V30 15 C -0.7148 -0.4764 1.6385 0 CFG=1
M  V30 16 C -1.2568 1.8782 1.0757 0
M  V30 17 O 3.3088 1.3627 -3.0467 0
M  V30 18 C 3.5071 0.9074 -0.6888 0
M  V30 19 C 2.9122 0.5028 0.5277 0
M  V30 20 C 0.8366 -0.3065 1.8052 0
M  V30 21 N -1.5505 0.7279 1.947 0
M  V30 22 C -1.487 1.1137 3.3562 0
M  V30 23 H -1.5473 0.2317 -2.7425 0
M  V30 24 H -0.6201 -3.5969 -1.9354 0
M  V30 25 H -2.0948 -2.6328 -1.7905 0
M  V30 26 H 0.4756 -2.3793 -0.117 0
M  V30 27 H -1.0532 -3.0661 0.4299 0
M  V30 28 H -0.9519 2.3589 -1.0042 0
M  V30 29 H -2.416 1.4444 -0.6965 0
M  V30 30 H -2.8807 -0.3643 0.8098 0
M  V30 31 H -1.0461 -1.2617 2.3317 0
M  V30 32 H -1.9782 2.6804 1.2763 0
M  V30 33 H -0.2663 2.2946 1.2962 0
M  V30 34 H 4.2678 1.446 -2.9317 0
M  V30 35 H 4.5728 1.1187 -0.7031 0
M  V30 36 H 3.5343 0.396 1.4137 0
M  V30 37 H 1.0743 0.3168 2.6728 0
M  V30 38 H 1.2559 -1.2999 2.0121 0
M  V30 39 H -1.7238 0.262 4.0029 0
M  V30 40 H -2.2366 1.884 3.5701 0
M  V30 41 H -0.5084 1.5089 3.646 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 21 22
M  V30 22 1 7 10
M  V30 23 2 8 9
M  V30 24 1 15 20
M  V30 25 1 16 21
M  V30 26 1 18 19
M  V30 27 1 3 23
M  V30 28 1 4 24
M  V30 29 1 4 25
M  V30 30 1 7 26
M  V30 31 1 7 27
M  V30 32 1 11 28
M  V30 33 1 11 29
M  V30 34 1 14 30
M  V30 35 1 15 31
M  V30 36 1 16 32
M  V30 37 1 16 33
M  V30 38 1 17 34
M  V30 39 1 18 35
M  V30 40 1 19 36
M  V30 41 1 20 37
M  V30 42 1 20 38
M  V30 43 1 22 39
M  V30 44 1 22 40
M  V30 45 1 22 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01192

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O

$$$$
DB01551
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5362 0.8083 1.7789 0
M  V30 2 C 1.6631 -0.0538 0.7049 0
M  V30 3 C 0.2109 1.408 1.5726 0 CFG=2
M  V30 4 C 2.835 -0.5931 0.2086 0
M  V30 5 C 0.453 -0.2572 0.0662 0
M  V30 6 C -0.6566 0.3614 0.8477 0 CFG=2
M  V30 7 C 0.3624 2.7776 0.8481 0 CFG=1
M  V30 8 O 3.9755 -0.3345 0.91 0
M  V30 9 C 2.7406 -1.3181 -0.9898 0
M  V30 10 C 0.3409 -0.907 -1.1448 0
M  V30 11 C -1.7645 0.8545 -0.087 0 CFG=2
M  V30 12 C -1.2145 -0.7321 1.7971 0
M  V30 13 O 1.4277 2.7924 -0.1078 0
M  V30 14 C -0.9087 3.2003 0.1116 0
M  V30 15 C 5.1758 -0.9143 0.4188 0
M  V30 16 C 1.5086 -1.4544 -1.6733 0
M  V30 17 C -0.9795 -0.8547 -1.8631 0
M  V30 18 C -2.1738 -0.3809 -0.955 0 CFG=1
M  V30 19 C -1.377 2.1152 -0.8662 0
M  V30 20 C -2.5878 -1.2565 1.358 0
M  V30 21 N -2.7759 -1.4259 -0.0828 0
M  V30 22 C -2.6283 -2.8067 -0.5123 0
M  V30 23 H -0.2178 1.6134 2.5618 0
M  V30 24 H 0.6249 3.5382 1.5923 0
M  V30 25 H 3.6182 -1.7605 -1.4509 0
M  V30 26 H -2.631 1.1641 0.516 0
M  V30 27 H -0.5269 -1.583 1.8925 0
M  V30 28 H -1.3348 -0.3238 2.8087 0
M  V30 29 H 2.1935 2.3699 0.327 0
M  V30 30 H -1.7038 3.4178 0.8346 0
M  V30 31 H -0.7192 4.1192 -0.456 0
M  V30 32 H 5.1102 -2.0072 0.4027 0
M  V30 33 H 5.9845 -0.6397 1.103 0
M  V30 34 H 5.4284 -0.5185 -0.5702 0
M  V30 35 H 1.4865 -1.9708 -2.6302 0
M  V30 36 H -0.8753 -0.1314 -2.6829 0
M  V30 37 H -1.1862 -1.8141 -2.3465 0
M  V30 38 H -2.9765 -0.0693 -1.6359 0
M  V30 39 H -0.5942 1.9192 -1.6059 0
M  V30 40 H -2.2488 2.4803 -1.422 0
M  V30 41 H -2.8123 -2.18 1.9073 0
M  V30 42 H -3.3532 -0.5504 1.707 0
M  V30 43 H -1.6017 -3.1699 -0.3984 0
M  V30 44 H -3.2819 -3.4645 0.0722 0
M  V30 45 H -2.9431 -2.9298 -1.554 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 5 6
M  V30 23 1 10 16
M  V30 24 1 14 19
M  V30 25 1 17 18
M  V30 26 1 20 21
M  V30 27 1 3 23
M  V30 28 1 7 24
M  V30 29 1 9 25
M  V30 30 1 11 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 14 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 15 34
M  V30 39 1 16 35
M  V30 40 1 17 36
M  V30 41 1 17 37
M  V30 42 1 18 38
M  V30 43 1 19 39
M  V30 44 1 19 40
M  V30 45 1 20 41
M  V30 46 1 20 42
M  V30 47 1 22 43
M  V30 48 1 22 44
M  V30 49 1 22 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01551

>  <SMILES>
[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)=CC=C3OC

$$$$
DB01613
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0811 -2.8428 -1.7049 0
M  V30 2 N 0.8112 -1.9576 -2.1495 0 CHG=1
M  V30 3 O 0.9684 -0.7933 -1.3516 0
M  V30 4 O 1.4315 -1.8928 -3.2064 0 CHG=-1
M  V30 5 C 0.1448 -0.7751 -0.1806 0 CFG=2
M  V30 6 C -0.0897 0.7158 0.1932 0 CFG=2
M  V30 7 C 0.8075 -1.5586 0.9765 0
M  V30 8 O -0.9133 0.7341 1.3642 0
M  V30 9 C -0.7525 1.4995 -0.9638 0
M  V30 10 O 1.941 -0.87 1.5064 0
M  V30 11 N -0.7561 1.8983 2.162 0 CHG=1
M  V30 12 O -1.8861 0.811 -1.4936 0
M  V30 13 N 3.1819 -1.2844 0.9618 0 CHG=1
M  V30 14 O -0.026 2.7835 1.7175 0
M  V30 15 O -1.3765 1.8337 3.2191 0 CHG=-1
M  V30 16 N -3.1271 1.2254 -0.949 0 CHG=1
M  V30 17 O 3.1462 -2.099 0.0412 0
M  V30 18 O 4.138 -0.7156 1.4806 0 CHG=-1
M  V30 19 O -3.0915 2.0402 -0.0283 0
M  V30 20 O -4.0833 0.6568 -1.4677 0 CHG=-1
M  V30 21 H -0.8389 -1.2248 -0.3716 0
M  V30 22 H 0.8939 1.1657 0.3842 0
M  V30 23 H 0.0912 -1.6316 1.8037 0
M  V30 24 H 1.0333 -2.5961 0.706 0
M  V30 25 H -0.0363 1.5725 -1.7909 0
M  V30 26 H -0.9784 2.537 -0.6932 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 5 21
M  V30 21 1 6 22
M  V30 22 1 7 23
M  V30 23 1 7 24
M  V30 24 1 9 25
M  V30 25 1 9 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01613

>  <SMILES>
[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O

$$$$
DB01094
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3201 3.2045 -2.4828 0
M  V30 2 C -0.1395 2.2323 -1.8943 0
M  V30 3 C -1.4016 1.5531 -2.2969 0
M  V30 4 C 0.5387 1.6947 -0.6643 0
M  V30 5 C -1.782 0.4086 -1.5813 0
M  V30 6 C -2.2345 2.0212 -3.3223 0
M  V30 7 C 0.3523 0.1884 -0.646 0 CFG=2
M  V30 8 O -1.0424 -0.1422 -0.5658 0
M  V30 9 C -2.9883 -0.2388 -1.8589 0
M  V30 10 O -1.903 3.1291 -4.0473 0
M  V30 11 C -3.4318 1.3629 -3.6149 0
M  V30 12 C 1.0609 -0.428 0.5453 0
M  V30 13 C -3.8 0.2428 -2.8779 0
M  V30 14 C 2.3053 -1.048 0.3743 0
M  V30 15 C 0.5125 -0.3671 1.8383 0
M  V30 16 O -4.9806 -0.3614 -3.1928 0
M  V30 17 C 2.9625 -1.594 1.4716 0
M  V30 18 C 1.1839 -0.9207 2.937 0
M  V30 19 O 4.1754 -2.1932 1.2614 0
M  V30 20 C 2.4184 -1.5407 2.7592 0
M  V30 21 O 3.1839 -2.1215 3.737 0
M  V30 22 C 2.6626 -2.0801 5.0606 0
M  V30 23 H 1.6032 1.9518 -0.7042 0
M  V30 24 H 0.0891 2.1837 0.2078 0
M  V30 25 H 0.7488 -0.2685 -1.5647 0
M  V30 26 H -3.2676 -1.1149 -1.2814 0
M  V30 27 H -2.5848 3.3142 -4.7127 0
M  V30 28 H -4.0899 1.7124 -4.4048 0
M  V30 29 H 2.7724 -1.1112 -0.605 0
M  V30 30 H -0.4516 0.1131 1.9989 0
M  V30 31 H -5.1113 -1.1274 -2.6084 0
M  V30 32 H 0.7123 -0.8477 3.9111 0
M  V30 33 H 4.4591 -2.5005 2.1445 0
M  V30 34 H 2.5511 -1.0479 5.4089 0
M  V30 35 H 3.3821 -2.5773 5.7182 0
M  V30 36 H 1.716 -2.6264 5.1291 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 11 13
M  V30 24 1 18 20
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01094

>  <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

$$$$
DB01084
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0786 2.5205 -1.0233 0
M  V30 2 C 1.1695 2.657 -0.1114 0
M  V30 3 C -0.7178 3.6984 -1.1311 0
M  V30 4 C 1.8928 1.3207 0.0548 0
M  V30 5 C -1.7694 3.741 -0.0368 0
M  V30 6 N 1.3004 0.4618 1.068 0
M  V30 7 C 0.6856 -0.7604 0.8728 0
M  V30 8 C 1.4551 0.6453 2.4297 0
M  V30 9 N 0.4804 -1.3689 2.0202 0
M  V30 10 N 0.4154 -1.269 -0.3582 0
M  V30 11 C 0.9228 -0.5106 2.9894 0
M  V30 12 C 2.0132 1.6696 3.2077 0
M  V30 13 C -0.5439 -0.5596 -1.2134 0
M  V30 14 C 0.62 -2.7047 -0.5232 0
M  V30 15 C 0.9172 -0.6655 4.384 0
M  V30 16 C 1.9976 1.4986 4.5972 0
M  V30 17 C -1.7577 -1.4011 -1.6596 0
M  V30 18 C 0.6865 -3.1306 -1.9848 0
M  V30 19 C 1.4566 0.3518 5.1795 0
M  V30 20 N -1.5077 -2.2221 -2.8623 0
M  V30 21 C -0.6927 -3.4107 -2.5819 0
M  V30 22 C -2.7816 -2.6321 -3.4622 0
M  V30 23 H 0.8181 3.0461 0.849 0
M  V30 24 H 1.8698 3.3825 -0.5414 0
M  V30 25 H -1.2198 3.6568 -2.1032 0
M  V30 26 H -0.0914 4.5975 -1.1213 0
M  V30 27 H 1.9431 0.7737 -0.8909 0
M  V30 28 H 2.9245 1.5001 0.3812 0
M  V30 29 H -2.439 4.5944 -0.1781 0
M  V30 30 H -2.3634 2.8211 -0.0388 0
M  V30 31 H -1.312 3.8229 0.9535 0
M  V30 32 H 2.4419 2.5615 2.7652 0
M  V30 33 H -0.0217 -0.1559 -2.0893 0
M  V30 34 H -0.9555 0.2988 -0.6691 0
M  V30 35 H 1.5815 -2.9741 -0.0646 0
M  V30 36 H -0.1517 -3.2697 0.015 0
M  V30 37 H 0.5039 -1.5652 4.8259 0
M  V30 38 H 2.4179 2.2735 5.2352 0
M  V30 39 H -2.1499 -2.0067 -0.8323 0
M  V30 40 H -2.5421 -0.6734 -1.9091 0
M  V30 41 H 1.2558 -4.0679 -2.0356 0
M  V30 42 H 1.2358 -2.4013 -2.5926 0
M  V30 43 H 1.4579 0.2409 6.2611 0
M  V30 44 H -1.2366 -4.1102 -1.9326 0
M  V30 45 H -0.5238 -3.937 -3.5307 0
M  V30 46 H -3.3693 -1.7557 -3.7577 0
M  V30 47 H -3.3848 -3.238 -2.7762 0
M  V30 48 H -2.6104 -3.2112 -4.3766 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 16 19
M  V30 24 1 20 21
M  V30 25 1 2 23
M  V30 26 1 2 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01084

>  <SMILES>
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1

$$$$
DB01572
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4815 -6.2742 -1.1239 0
M  V30 2 C 0.4091 -5.1007 -0.766 0
M  V30 3 C -0.8238 -4.622 -0.0938 0
M  V30 4 C 1.5605 -4.1352 -0.9373 0
M  V30 5 C -0.9156 -3.3714 0.3833 0
M  V30 6 C 1.051 -2.6915 -0.9797 0 CFG=1
M  V30 7 C 0.1842 -2.3208 0.2681 0 CFG=1
M  V30 8 C 2.1925 -1.7013 -1.2229 0
M  V30 9 C -0.3905 -0.8746 0.0207 0 CFG=2
M  V30 10 C 0.9884 -2.3886 1.5881 0
M  V30 11 C 1.6493 -0.2893 -1.4204 0
M  V30 12 C 0.7524 0.1599 -0.2576 0 CFG=1
M  V30 13 C -1.3617 -0.3619 1.1209 0
M  V30 14 C 0.124 1.5324 -0.5392 0 CFG=1
M  V30 15 C -1.8797 1.065 0.8591 0
M  V30 16 C -0.73 2.0601 0.6333 0 CFG=2
M  V30 17 C 1.0457 2.7042 -0.8627 0
M  V30 18 C -1.1132 3.4747 0.0973 0 CFG=2
M  V30 19 C 0.0669 2.2112 1.9627 0
M  V30 20 C 0.1915 3.9568 -0.5923 0
M  V30 21 O -1.4489 4.3532 1.1692 0
M  V30 22 C -2.2908 3.5096 -0.885 0
M  V30 23 H -1.6193 -5.3488 0.0237 0
M  V30 24 H 2.2813 -4.2964 -0.1299 0
M  V30 25 H 2.0559 -4.3729 -1.8862 0
M  V30 26 H -1.8224 -3.1119 0.9234 0
M  V30 27 H 0.3939 -2.6277 -1.8633 0
M  V30 28 H 2.7528 -1.991 -2.1203 0
M  V30 29 H 2.9078 -1.717 -0.3929 0
M  V30 30 H -0.9955 -0.931 -0.8986 0
M  V30 31 H 0.3539 -2.1853 2.458 0
M  V30 32 H 1.4195 -3.3823 1.7539 0
M  V30 33 H 1.8158 -1.6749 1.615 0
M  V30 34 H 1.084 -0.2509 -2.3605 0
M  V30 35 H 2.4944 0.3997 -1.5337 0
M  V30 36 H 1.3944 0.2391 0.6258 0
M  V30 37 H -0.8835 -0.3966 2.104 0
M  V30 38 H -2.2376 -1.0159 1.1848 0
M  V30 39 H -0.5231 1.3972 -1.4192 0
M  V30 40 H -2.5089 1.3886 1.6969 0
M  V30 41 H -2.5323 1.0205 -0.0208 0
M  V30 42 H 1.3901 2.6778 -1.9016 0
M  V30 43 H 1.9342 2.7045 -0.2212 0
M  V30 44 H -0.5946 2.5435 2.7717 0
M  V30 45 H 0.5247 1.2773 2.2978 0
M  V30 46 H 0.8744 2.9463 1.8847 0
M  V30 47 H -0.0203 4.4797 -1.5321 0
M  V30 48 H 0.7477 4.6604 0.0384 0
M  V30 49 H -1.5444 5.2497 0.804 0
M  V30 50 H -2.1421 2.8608 -1.7522 0
M  V30 51 H -2.4512 4.5297 -1.2546 0
M  V30 52 H -3.2242 3.2245 -0.387 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 6 7
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 18 20
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 22 51
M  V30 55 1 22 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01572

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

$$$$
DB01567
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.6598 0.4081 -0.0816 0
M  V30 2 C -3.1419 -0.3601 0.1702 0
M  V30 3 C -1.9841 0.4071 0.2544 0
M  V30 4 C -3.0801 -1.7436 0.2968 0
M  V30 5 C -0.7417 -0.2184 0.453 0
M  V30 6 C -1.8485 -2.3668 0.5156 0
M  V30 7 C 0.4694 0.6469 0.5385 0
M  V30 8 C -0.6645 -1.6152 0.6007 0
M  V30 9 N 1.3544 0.5494 1.4763 0
M  V30 10 C 0.6775 1.7077 -0.4924 0
M  V30 11 N 0.5617 -2.2918 0.8472 0
M  V30 12 C 1.209 -0.5218 2.4675 0
M  V30 13 C 0.331 1.5119 -1.8316 0
M  V30 14 C 1.2694 2.9195 -0.1109 0
M  V30 15 C 1.4931 -1.8608 1.7942 0
M  V30 16 C 0.8329 -3.5278 0.1301 0
M  V30 17 F -0.1943 0.3508 -2.2493 0
M  V30 18 C 0.5398 2.5154 -2.7757 0
M  V30 19 C 1.48 3.927 -1.056 0
M  V30 20 O 2.4861 -2.5273 2.0972 0
M  V30 21 C 1.1115 3.7267 -2.3868 0
M  V30 22 H -2.0532 1.489 0.1721 0
M  V30 23 H -3.985 -2.3438 0.2376 0
M  V30 24 H -1.8323 -3.4473 0.6391 0
M  V30 25 H 1.9571 -0.3697 3.2533 0
M  V30 26 H 0.2303 -0.519 2.9601 0
M  V30 27 H 1.5699 3.081 0.9225 0
M  V30 28 H 0.3975 -3.4923 -0.8735 0
M  V30 29 H 1.9111 -3.6864 0.029 0
M  V30 30 H 0.4135 -4.366 0.6953 0
M  V30 31 H 0.2635 2.3424 -3.8115 0
M  V30 32 H 1.9389 4.8656 -0.7529 0
M  V30 33 H 1.2809 4.5102 -3.1219 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 6 8
M  V30 22 1 12 15
M  V30 23 1 19 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 12 25
M  V30 28 1 12 26
M  V30 29 1 14 27
M  V30 30 1 16 28
M  V30 31 1 16 29
M  V30 32 1 16 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 21 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01567

>  <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

$$$$
DB00903
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4212 1.3837 0.7323 0
M  V30 2 C 1.7342 1.02 0.5018 0
M  V30 3 C 1.205 -0.214 0.9211 0
M  V30 4 C 0.9059 1.9875 -0.1114 0
M  V30 5 Cl 2.2013 -1.3859 1.7273 0
M  V30 6 C -0.1521 -0.4768 0.7 0
M  V30 7 O 1.5066 3.1601 -0.4941 0
M  V30 8 C -0.4523 1.7104 -0.2966 0
M  V30 9 C -0.7946 -1.7368 1.1133 0
M  V30 10 C -0.9808 0.4859 0.1123 0
M  V30 11 C 0.6872 4.1972 -1.0189 0
M  V30 12 O -1.614 -1.6932 2.0255 0
M  V30 13 C -0.4765 -3.0139 0.3915 0
M  V30 14 C 1.5206 5.427 -1.3311 0
M  V30 15 C 0.1645 -3.039 -0.7897 0
M  V30 16 C -0.9149 -4.2828 1.0815 0
M  V30 17 O 2.7221 5.5798 -1.1941 0
M  V30 18 O 0.7648 6.4356 -1.8215 0
M  V30 19 C -2.3764 -4.6156 0.813 0
M  V30 20 H -1.1316 2.4237 -0.7539 0
M  V30 21 H -2.0425 0.2821 -0.0226 0
M  V30 22 H -0.0663 4.4908 -0.2793 0
M  V30 23 H 0.2257 3.8695 -1.9571 0
M  V30 24 H 0.382 -3.9847 -1.2795 0
M  V30 25 H 0.4861 -2.1489 -1.3185 0
M  V30 26 H -0.7444 -4.201 2.1619 0
M  V30 27 H -0.2961 -5.125 0.7468 0
M  V30 28 H 1.4145 7.1553 -1.9748 0
M  V30 29 H -2.6474 -5.5495 1.3159 0
M  V30 30 H -2.5618 -4.7441 -0.2586 0
M  V30 31 H -3.0443 -3.8306 1.1818 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 8 10
M  V30 20 1 8 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 15 24
M  V30 25 1 15 25
M  V30 26 1 16 26
M  V30 27 1 16 27
M  V30 28 1 18 28
M  V30 29 1 19 29
M  V30 30 1 19 30
M  V30 31 1 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00903

>  <SMILES>
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1

$$$$
DB01205
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.4885 -0.8825 5.8677 0
M  V30 2 C -1.9557 -0.4978 4.7014 0
M  V30 3 C -1.2758 -1.4238 3.9204 0
M  V30 4 C -2.093 0.8221 4.2922 0
M  V30 5 C -0.72 -1.0386 2.6899 0
M  V30 6 C -1.5359 1.2305 3.0807 0
M  V30 7 C 0.0365 -2.0985 1.9581 0
M  V30 8 C -0.8436 0.3041 2.2798 0
M  V30 9 O 0.674 -2.9045 2.6332 0
M  V30 10 N -0.0106 -2.147 0.5712 0
M  V30 11 N -0.2951 0.755 1.0588 0
M  V30 12 C -0.8607 -1.2888 -0.2301 0
M  V30 13 C 0.8011 -3.1194 -0.1426 0
M  V30 14 C -0.2973 0.0703 -0.1342 0
M  V30 15 C 0.301 1.967 0.8168 0
M  V30 16 C 0.313 0.9076 -1.0571 0
M  V30 17 N 0.6643 2.097 -0.438 0
M  V30 18 C 0.5721 0.622 -2.4713 0
M  V30 19 O 0.255 -0.4301 -3.017 0
M  V30 20 O 1.199 1.6546 -3.1067 0
M  V30 21 C 1.4783 1.4198 -4.4896 0
M  V30 22 C 2.1738 2.6463 -5.0473 0
M  V30 23 H -1.177 -2.4451 4.2814 0
M  V30 24 H -2.633 1.5239 4.9215 0
M  V30 25 H -1.6672 2.2664 2.7737 0
M  V30 26 H -1.8804 -1.3189 0.1716 0
M  V30 27 H -0.9105 -1.6646 -1.2549 0
M  V30 28 H 1.4487 -3.6875 0.5297 0
M  V30 29 H 1.4253 -2.5924 -0.8704 0
M  V30 30 H 0.1367 -3.8139 -0.6651 0
M  V30 31 H 0.4547 2.7104 1.5884 0
M  V30 32 H 0.5422 1.2473 -5.0324 0
M  V30 33 H 2.1313 0.5461 -4.5926 0
M  V30 34 H 2.4086 2.5136 -6.1071 0
M  V30 35 H 1.5417 3.5332 -4.9334 0
M  V30 36 H 3.1021 2.8447 -4.5014 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 6 8
M  V30 23 1 12 14
M  V30 24 1 16 17
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 12 26
M  V30 29 1 12 27
M  V30 30 1 13 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 33 1 15 31
M  V30 34 1 21 32
M  V30 35 1 21 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01205

>  <SMILES>
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1

$$$$
DB01512
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 2.1909 1.8661 0
M  V30 2 C -1.0203 1.8554 1.0051 0
M  V30 3 C 0.9027 1.0249 1.7785 0 CFG=2
M  V30 4 C -2.2845 2.3909 0.967 0
M  V30 5 C -0.69 0.7994 0.183 0
M  V30 6 C 0.7439 0.4478 0.3579 0 CFG=2
M  V30 7 C 0.6093 0.04 2.954 0 CFG=1
M  V30 8 O -2.6436 3.4228 1.7743 0
M  V30 9 C -3.2233 1.8202 0.1059 0
M  V30 10 C -1.596 0.167 -0.646 0
M  V30 11 C 0.9598 -1.0574 0.164 0 CFG=2
M  V30 12 C 1.5561 1.2315 -0.7044 0
M  V30 13 O -0.7545 0.041 3.3958 0
M  V30 14 C 0.9928 -1.4089 2.654 0
M  V30 15 C -2.8869 0.6989 -0.6862 0
M  V30 16 C -1.1609 -1.0819 -1.3673 0
M  V30 17 O 2.3792 -1.3354 0.1342 0
M  V30 18 C 0.3699 -1.4074 -1.2482 0 CFG=1
M  V30 19 C 0.4058 -1.8934 1.3208 0
M  V30 20 C 1.2642 0.7364 -2.1339 0
M  V30 21 N 1.2703 -0.7329 -2.2399 0
M  V30 22 C 1.0141 -1.1563 -3.6156 0
M  V30 23 H 1.9295 1.3923 1.9037 0
M  V30 24 H 1.1801 0.3818 3.8251 0
M  V30 25 H -1.8643 3.6097 2.3328 0
M  V30 26 H -4.2321 2.2243 0.0707 0
M  V30 27 H 1.3509 2.3092 -0.6583 0
M  V30 28 H 2.6289 1.1214 -0.4987 0
M  V30 29 H -1.3415 -0.0242 2.6249 0
M  V30 30 H 0.6227 -2.0637 3.4523 0
M  V30 31 H 2.0847 -1.5045 2.6412 0
M  V30 32 H -3.6501 0.2486 -1.3172 0
M  V30 33 H -1.4709 -1.0281 -2.4155 0
M  V30 34 H -1.7125 -1.9206 -0.9224 0
M  V30 35 H 2.633 -1.2448 -0.8103 0
M  V30 36 H 0.4994 -2.4869 -1.406 0
M  V30 37 H -0.6879 -1.8628 1.3616 0
M  V30 38 H 0.6904 -2.9442 1.1851 0
M  V30 39 H 0.3101 1.1494 -2.4839 0
M  V30 40 H 2.0371 1.151 -2.7933 0
M  V30 41 H 1.0378 -2.2483 -3.6966 0
M  V30 42 H 1.8002 -0.7781 -4.2786 0
M  V30 43 H 0.0526 -0.7998 -3.9985 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 5 6
M  V30 23 1 10 15
M  V30 24 1 14 19
M  V30 25 1 16 18
M  V30 26 1 20 21
M  V30 27 1 3 23
M  V30 28 1 7 24
M  V30 29 1 8 25
M  V30 30 1 9 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 14 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 16 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 18 36
M  V30 41 1 19 37
M  V30 42 1 19 38
M  V30 43 1 20 39
M  V30 44 1 20 40
M  V30 45 1 22 41
M  V30 46 1 22 42
M  V30 47 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01512

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC[C@@H]2O

$$$$
DB01288
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.2714 -0.157 -3.1445 0
M  V30 2 C -4.8148 0.4295 -2.0 0
M  V30 3 C -5.2401 1.724 -1.7266 0
M  V30 4 C -3.95 -0.2428 -1.1374 0
M  V30 5 C -4.7928 2.3478 -0.5684 0
M  V30 6 C -3.499 0.3859 0.035 0
M  V30 7 O -5.1769 3.6182 -0.2532 0
M  V30 8 C -3.932 1.6937 0.3081 0
M  V30 9 C -2.534 -0.3261 0.9566 0 CFG=2
M  V30 10 O -2.8932 -0.0778 2.3189 0
M  V30 11 C -1.0736 0.1209 0.7071 0
M  V30 12 N -0.1594 -0.4602 1.7167 0
M  V30 13 C 1.2601 -0.2337 1.3631 0 CFG=2
M  V30 14 C 1.7461 -1.2784 0.33 0
M  V30 15 C 2.0837 -0.3227 2.656 0
M  V30 16 C 3.1278 -0.9947 -0.2158 0
M  V30 17 C 3.3355 0.0686 -1.1072 0
M  V30 18 C 4.2192 -1.7895 0.1612 0
M  V30 19 C 4.6112 0.336 -1.6089 0
M  V30 20 C 5.4938 -1.5219 -0.3396 0
M  V30 21 C 5.6805 -0.4628 -1.2189 0
M  V30 22 O 6.9424 -0.2375 -1.6834 0
M  V30 23 H -4.9378 -1.0683 -3.1826 0
M  V30 24 H -5.9107 2.2222 -2.4179 0
M  V30 25 H -3.622 -1.2526 -1.3667 0
M  V30 26 H -5.8075 3.9235 -0.926 0
M  V30 27 H -3.6031 2.2023 1.2119 0
M  V30 28 H -2.6203 -1.4096 0.8049 0
M  V30 29 H -2.3288 -0.6786 2.8367 0
M  V30 30 H -1.0003 1.2141 0.771 0
M  V30 31 H -0.7879 -0.17 -0.3093 0
M  V30 32 H -0.3486 0.0318 2.5938 0
M  V30 33 H 1.3812 0.7838 0.9697 0
M  V30 34 H 1.066 -1.3241 -0.5294 0
M  V30 35 H 1.7197 -2.2823 0.7746 0
M  V30 36 H 1.7282 0.4002 3.3993 0
M  V30 37 H 2.0247 -1.3219 3.1019 0
M  V30 38 H 3.1382 -0.0954 2.4707 0
M  V30 39 H 2.5014 0.6939 -1.4183 0
M  V30 40 H 4.0857 -2.6206 0.8499 0
M  V30 41 H 4.7482 1.1638 -2.2971 0
M  V30 42 H 6.3381 -2.1382 -0.0445 0
M  V30 43 H 6.9185 0.5245 -2.2845 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 6 8
M  V30 23 1 20 21
M  V30 24 1 1 23
M  V30 25 1 3 24
M  V30 26 1 4 25
M  V30 27 1 7 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 15 37
M  V30 39 1 15 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01288

>  <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

$$$$
DB00907
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2398 1.2795 -2.4001 0
M  V30 2 C -0.308 0.0858 -2.1543 0
M  V30 3 O -0.7214 -0.4573 -0.9838 0
M  V30 4 C 0.0483 -0.9813 -3.1242 0
M  V30 5 C -1.0505 0.4626 0.0731 0 CFG=2
M  V30 6 C 0.209 -0.6284 -4.4707 0
M  V30 7 C 0.2452 -2.3117 -2.73 0
M  V30 8 C 0.1714 1.1626 0.7058 0 CFG=2
M  V30 9 C -1.9111 -0.2748 1.1101 0
M  V30 10 C 0.5497 -1.5986 -5.415 0
M  V30 11 C 0.5869 -3.2788 -3.6778 0
M  V30 12 C 1.416 0.3002 0.797 0
M  V30 13 C -0.1785 1.7876 2.0776 0 CFG=2
M  V30 14 C -2.1034 0.5389 2.4027 0 CFG=1
M  V30 15 C 0.7365 -2.9224 -5.0179 0
M  V30 16 O 1.4668 -0.9127 0.6461 0
M  V30 17 O 2.5019 1.0858 1.0639 0
M  V30 18 N -0.8253 0.8755 3.028 0
M  V30 19 C -1.3338 2.796 1.9288 0
M  V30 20 C -2.611 1.9595 2.1194 0
M  V30 21 C 3.7332 0.3683 1.1558 0
M  V30 22 C -0.0501 -0.2365 3.5377 0
M  V30 23 H -1.696 1.2353 -0.3678 0
M  V30 24 H 0.0682 0.403 -4.788 0
M  V30 25 H 0.1482 -2.6045 -1.6865 0
M  V30 26 H 0.4538 1.9725 0.0174 0
M  V30 27 H -1.4778 -1.2584 1.3282 0
M  V30 28 H -2.8902 -0.4908 0.6629 0
M  V30 29 H 0.6712 -1.321 -6.459 0
M  V30 30 H 0.741 -4.3096 -3.3683 0
M  V30 31 H 0.6918 2.2796 2.5259 0
M  V30 32 H -2.7773 0.0153 3.0893 0
M  V30 33 H 1.0038 -3.6772 -5.7535 0
M  V30 34 H -1.3276 3.3187 0.9668 0
M  V30 35 H -1.2807 3.558 2.717 0
M  V30 36 H -3.1704 2.3478 2.9798 0
M  V30 37 H -3.2709 2.0114 1.2474 0
M  V30 38 H 4.529 1.0874 1.3685 0
M  V30 39 H 3.6933 -0.3565 1.9749 0
M  V30 40 H 3.9592 -0.1282 0.2071 0
M  V30 41 H 0.8979 0.1182 3.9561 0
M  V30 42 H -0.5927 -0.7183 4.3587 0
M  V30 43 H 0.1702 -1.0094 2.8001 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 11 15
M  V30 23 1 14 18
M  V30 24 1 19 20
M  V30 25 1 5 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 15 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 8 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00907

>  <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C

$$$$
DB00925
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.9437 -4.2187 -0.3974 0
M  V30 2 C -1.7726 -3.3492 0.6303 0
M  V30 3 C -1.4636 -1.9684 0.0395 0
M  V30 4 N -0.4879 -1.2132 0.8581 0
M  V30 5 C 0.915 -1.6568 0.6288 0 CFG=1
M  V30 6 C -0.67 0.2435 0.6882 0
M  V30 7 C 1.6068 -1.1871 -0.6819 0
M  V30 8 C 1.7691 -1.3168 1.8602 0
M  V30 9 C -1.9268 0.7624 1.3633 0
M  V30 10 O 1.9645 0.193 -0.6075 0
M  V30 11 C -2.8516 1.5373 0.6483 0
M  V30 12 C -2.1666 0.5047 2.7219 0
M  V30 13 C 2.5407 0.7532 -1.713 0
M  V30 14 C -3.9985 2.0286 1.2751 0
M  V30 15 C -3.3135 0.9964 3.3466 0
M  V30 16 C 2.8023 2.1216 -1.6019 0
M  V30 17 C 2.8762 0.0879 -2.8926 0
M  V30 18 C -4.2296 1.7571 2.6226 0
M  V30 19 C 3.3885 2.8221 -2.6572 0
M  V30 20 C 3.4637 0.789 -3.9506 0
M  V30 21 C 3.719 2.1543 -3.8335 0
M  V30 22 H -0.8835 -3.9806 0.6975 0
M  V30 23 H -2.2115 -3.2586 1.6289 0
M  V30 24 H -1.1189 -2.0591 -0.9972 0
M  V30 25 H -2.4187 -1.4309 -0.0097 0
M  V30 26 H 0.9078 -2.7526 0.5847 0
M  V30 27 H 0.1525 0.803 1.1479 0
M  V30 28 H -0.6776 0.5066 -0.3772 0
M  V30 29 H 2.5182 -1.7842 -0.8157 0
M  V30 30 H 0.9428 -1.3647 -1.5355 0
M  V30 31 H 2.7668 -1.7591 1.7634 0
M  V30 32 H 1.3171 -1.7261 2.7709 0
M  V30 33 H 1.8987 -0.2399 2.0038 0
M  V30 34 H -2.6854 1.7614 -0.4027 0
M  V30 35 H -1.4561 -0.088 3.2942 0
M  V30 36 H -4.7116 2.6246 0.7117 0
M  V30 37 H -3.4908 0.7857 4.3977 0
M  V30 38 H 2.5466 2.6465 -0.6846 0
M  V30 39 H 2.6984 -0.9737 -3.0234 0
M  V30 40 H -5.1228 2.1399 3.1092 0
M  V30 41 H 3.5864 3.8861 -2.5588 0
M  V30 42 H 3.7236 0.2669 -4.8681 0
M  V30 43 H 4.1761 2.6962 -4.6574 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 15 18
M  V30 22 1 20 21
M  V30 23 1 2 22
M  V30 24 1 2 23
M  V30 25 1 3 24
M  V30 26 1 3 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 8 32
M  V30 34 1 8 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00925

>  <SMILES>
CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1

$$$$
DB01634
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4499 3.5578 0.1579 0
M  V30 2 C -1.8164 2.5645 0.5186 0
M  V30 3 C -1.6493 2.3406 1.9725 0
M  V30 4 C -1.2246 1.5632 -0.4799 0 CFG=1
M  V30 5 C -0.9528 1.2871 2.4109 0
M  V30 6 C -0.4398 0.4685 0.1952 0
M  V30 7 C -2.3742 1.0104 -1.3454 0
M  V30 8 O -0.7685 1.0358 3.7599 0
M  V30 9 C -0.3121 0.3226 1.5251 0
M  V30 10 C -1.935 0.1495 -2.5372 0 CFG=2
M  V30 11 N 0.4123 -0.6905 2.1208 0
M  V30 12 N -1.0497 0.9233 -3.4378 0
M  V30 13 C -3.1608 -0.3449 -3.318 0
M  V30 14 N 1.0656 -1.7247 1.5407 0
M  V30 15 O -3.4065 -0.1256 -4.4949 0
M  V30 16 O -3.9851 -1.1171 -2.5834 0
M  V30 17 C 2.4326 -1.8151 1.2697 0
M  V30 18 N 2.8602 -2.9699 0.7138 0
M  V30 19 C 3.3076 -0.7705 1.5561 0
M  V30 20 C 4.1791 -3.0843 0.4396 0
M  V30 21 C 4.6625 -0.9119 1.2643 0
M  V30 22 C 5.111 -2.094 0.6939 0
M  V30 23 H -2.1174 3.0656 2.624 0
M  V30 24 H -0.5237 2.1407 -1.0956 0
M  V30 25 H 0.0798 -0.2297 -0.4564 0
M  V30 26 H -3.0528 0.4291 -0.7051 0
M  V30 27 H -2.9853 1.844 -1.7206 0
M  V30 28 H -1.2276 1.7261 4.2692 0
M  V30 29 H -1.388 -0.7397 -2.2072 0
M  V30 30 H 0.4091 -0.6402 3.144 0
M  V30 31 H -0.8339 0.3376 -4.2485 0
M  V30 32 H -1.5917 1.6962 -3.8339 0
M  V30 33 H 0.5587 -2.5613 1.2655 0
M  V30 34 H -4.6979 -1.3677 -3.2083 0
M  V30 35 H 2.9382 0.1493 1.9958 0
M  V30 36 H 4.4761 -4.0288 -0.0067 0
M  V30 37 H 5.3551 -0.1039 1.4795 0
M  V30 38 H 6.1573 -2.24 0.4519 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 2 6 9
M  V30 23 1 21 22
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 14 33
M  V30 35 1 16 34
M  V30 36 1 19 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01634

>  <SMILES>
[H][C@](N)(C[C@]1([H])C=C(NNC2=CC=CC=N2)C(O)=CC1=O)C(O)=O

$$$$
DB01485
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1702 2.653 4.9082 0
M  V30 2 C 1.9273 2.3226 3.7481 0
M  V30 3 C 2.1917 0.9209 3.2657 0
M  V30 4 C 1.4201 3.3245 2.7495 0
M  V30 5 O 2.8565 0.0993 4.1553 0
M  V30 6 C 1.8343 0.5415 2.017 0
M  V30 7 C 0.4286 2.6586 1.8162 0
M  V30 8 C 1.0269 1.4435 1.0539 0 CFG=2
M  V30 9 C 2.2362 -0.7968 1.4232 0
M  V30 10 C -0.1706 0.6154 0.4413 0 CFG=2
M  V30 11 C 1.9808 1.9734 -0.0425 0
M  V30 12 C 1.0353 -1.5686 0.8919 0
M  V30 13 C 0.2812 -0.7507 -0.1613 0 CFG=1
M  V30 14 C -1.0525 1.4196 -0.5547 0
M  V30 15 C -0.9538 -1.4963 -0.6751 0 CFG=1
M  V30 16 C -2.2062 0.5978 -1.1586 0
M  V30 17 C -1.7032 -0.7148 -1.7712 0 CFG=2
M  V30 18 C -0.786 -2.887 -1.2815 0
M  V30 19 C -2.8071 -1.7385 -2.0991 0 CFG=2
M  V30 20 C -0.8622 -0.4057 -3.0361 0
M  V30 21 C -2.0707 -3.0922 -2.1048 0
M  V30 22 O -3.4459 -1.483 -3.3346 0
M  V30 23 H 2.2707 3.7572 2.2144 0
M  V30 24 H 0.9155 4.1319 3.2921 0
M  V30 25 H 2.6757 -0.8264 3.9421 0
M  V30 26 H -0.4359 2.3313 2.4107 0
M  V30 27 H 0.0547 3.4131 1.1138 0
M  V30 28 H 2.9486 -0.6215 0.6075 0
M  V30 29 H 2.7687 -1.4371 2.1312 0
M  V30 30 H -0.8354 0.3661 1.2849 0
M  V30 31 H 1.5059 2.7535 -0.647 0
M  V30 32 H 2.3077 1.1868 -0.7288 0
M  V30 33 H 2.8869 2.412 0.3911 0
M  V30 34 H 0.3664 -1.8326 1.7212 0
M  V30 35 H 1.3876 -2.5101 0.4547 0
M  V30 36 H 0.9674 -0.5767 -0.9971 0
M  V30 37 H -0.437 1.8212 -1.3657 0
M  V30 38 H -1.4963 2.284 -0.0489 0
M  V30 39 H -1.6302 -1.6219 0.1872 0
M  V30 40 H -2.9352 0.3876 -0.3651 0
M  V30 41 H -2.7333 1.1987 -1.9093 0
M  V30 42 H -0.6786 -3.6594 -0.5132 0
M  V30 43 H 0.0954 -2.9388 -1.9299 0
M  V30 44 H -3.5753 -1.742 -1.3155 0
M  V30 45 H 0.0264 0.1923 -2.8183 0
M  V30 46 H -1.4548 0.1608 -3.7637 0
M  V30 47 H -0.5173 -1.3136 -3.5408 0
M  V30 48 H -1.8329 -3.4286 -3.1201 0
M  V30 49 H -2.7033 -3.8649 -1.6536 0
M  V30 50 H -4.065 -2.2143 -3.5009 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 7 8
M  V30 23 1 12 13
M  V30 24 1 16 17
M  V30 25 1 19 21
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 7 26
M  V30 30 1 7 27
M  V30 31 1 9 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 11 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01485

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C

$$$$
DB01540
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.6326 -2.4914 0.5621 0
M  V30 2 C 4.6604 -1.7685 0.7724 0
M  V30 3 C 4.2399 -0.7124 -0.2138 0
M  V30 4 C 3.8881 -1.8509 2.0608 0
M  V30 5 O 5.1392 -0.431 -1.2218 0
M  V30 6 C 3.0704 -0.0578 -0.0396 0
M  V30 7 C 2.4073 -1.7472 1.763 0
M  V30 8 C 2.0493 -0.4346 1.041 0 CFG=2
M  V30 9 C 2.6751 1.1637 -0.8443 0
M  V30 10 C 0.6108 -0.5229 0.4403 0 CFG=2
M  V30 11 C 1.2758 1.0353 -1.4365 0
M  V30 12 C 0.2459 0.778 -0.3309 0 CFG=1
M  V30 13 C -0.4628 -0.8805 1.4996 0
M  V30 14 C -1.1752 0.6474 -0.8874 0 CFG=1
M  V30 15 C -1.8977 -0.8792 0.9406 0
M  V30 16 C -2.2338 0.435 0.217 0 CFG=2
M  V30 17 C -1.7449 1.7977 -1.7101 0
M  V30 18 C -3.5429 0.4631 -0.6318 0 CFG=2
M  V30 19 C -2.2752 1.5833 1.2677 0
M  V30 20 C -3.2699 1.5884 -1.6652 0
M  V30 21 O -4.6764 0.8208 0.1547 0
M  V30 22 C -3.8993 -0.8454 -1.3478 0
M  V30 23 H 4.2258 -1.0527 2.7302 0
M  V30 24 H 4.0996 -2.8132 2.5392 0
M  V30 25 H 4.6825 0.0069 -1.9535 0
M  V30 26 H 2.1061 -2.6054 1.1473 0
M  V30 27 H 1.8551 -1.8198 2.707 0
M  V30 28 H 2.0641 0.3725 1.7874 0
M  V30 29 H 3.3741 1.3901 -1.6534 0
M  V30 30 H 2.7052 2.0344 -0.1757 0
M  V30 31 H 0.611 -1.3461 -0.2912 0
M  V30 32 H 1.2549 0.2247 -2.1759 0
M  V30 33 H 1.0339 1.9621 -1.9695 0
M  V30 34 H 0.2928 1.6287 0.3598 0
M  V30 35 H -0.3888 -0.1921 2.349 0
M  V30 36 H -0.2717 -1.8822 1.9012 0
M  V30 37 H -1.1671 -0.232 -1.549 0
M  V30 38 H -2.6104 -1.0649 1.7528 0
M  V30 39 H -1.981 -1.7295 0.2535 0
M  V30 40 H -1.4816 2.7695 -1.2776 0
M  V30 41 H -1.3745 1.7851 -2.7403 0
M  V30 42 H -1.3211 1.7316 1.7789 0
M  V30 43 H -2.548 2.5462 0.8243 0
M  V30 44 H -3.0156 1.3655 2.0464 0
M  V30 45 H -3.768 2.5247 -1.3867 0
M  V30 46 H -3.6436 1.321 -2.6603 0
M  V30 47 H -4.8051 0.1273 0.8242 0
M  V30 48 H -4.8048 -0.7139 -1.9523 0
M  V30 49 H -4.1359 -1.6362 -0.6276 0
M  V30 50 H -3.1037 -1.2 -2.0082 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 18 20
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 7 26
M  V30 30 1 7 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 15 39
M  V30 43 1 17 40
M  V30 44 1 17 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 52 1 22 49
M  V30 53 1 22 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01540

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

$$$$
DB01474
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8006 4.0027 0.5596 0
M  V30 2 C 2.5792 2.6583 0.9807 0 CFG=2
M  V30 3 C 1.3298 2.0486 0.2724 0 CFG=2
M  V30 4 C 2.1822 2.6331 2.4816 0
M  V30 5 C 3.8963 1.9048 0.7555 0
M  V30 6 C 0.9569 0.928 1.2671 0 CFG=1
M  V30 7 C 1.5557 1.3987 -1.103 0
M  V30 8 C 0.2307 3.143 0.1321 0
M  V30 9 C 1.0336 1.6172 2.6256 0
M  V30 10 C -0.3378 0.1957 0.8899 0 CFG=1
M  V30 11 C 0.3232 0.603 -1.5712 0
M  V30 12 C -0.1672 -0.4368 -0.528 0 CFG=2
M  V30 13 C -0.6883 -0.8896 1.9187 0
M  V30 14 C -1.434 -1.2516 -0.9876 0 CFG=2
M  V30 15 C -1.9496 -1.6484 1.5212 0
M  V30 16 C -1.8343 -2.225 0.131 0
M  V30 17 C -1.0836 -2.0324 -2.2939 0
M  V30 18 C -2.6412 -0.3292 -1.2792 0
M  V30 19 C -2.0798 -3.5317 -0.0887 0
M  V30 20 C -2.0452 -3.1826 -2.5763 0
M  V30 21 C -2.0353 -4.1894 -1.4296 0 CFG=2
M  V30 22 O -3.1707 -5.0387 -1.5334 0
M  V30 23 H 3.493 4.384 1.1262 0
M  V30 24 H 3.027 2.3408 3.1161 0
M  V30 25 H 1.8553 3.6196 2.8314 0
M  V30 26 H 4.2089 1.9686 -0.2925 0
M  V30 27 H 3.8396 0.8514 1.0426 0
M  V30 28 H 4.7052 2.3659 1.3353 0
M  V30 29 H 1.7525 0.1673 1.2615 0
M  V30 30 H 1.8099 2.1595 -1.8507 0
M  V30 31 H 2.4016 0.702 -1.0677 0
M  V30 32 H -0.7354 2.7429 -0.1849 0
M  V30 33 H 0.5233 3.8874 -0.6178 0
M  V30 34 H 0.0551 3.6816 1.069 0
M  V30 35 H 1.2345 0.9059 3.4335 0
M  V30 36 H 0.0975 2.1335 2.867 0
M  V30 37 H -1.1654 0.9129 0.8781 0
M  V30 38 H -0.4813 1.3 -1.8247 0
M  V30 39 H 0.5923 0.0958 -2.5046 0
M  V30 40 H 0.6531 -1.1674 -0.434 0
M  V30 41 H -0.8467 -0.4381 2.9051 0
M  V30 42 H 0.1476 -1.5936 2.0224 0
M  V30 43 H -2.1363 -2.4341 2.2634 0
M  V30 44 H -2.8149 -0.9757 1.5621 0
M  V30 45 H -1.0813 -1.3562 -3.1576 0
M  V30 46 H -0.0684 -2.4462 -2.2224 0
M  V30 47 H -2.8621 0.346 -0.4468 0
M  V30 48 H -2.4704 0.2911 -2.1653 0
M  V30 49 H -3.553 -0.9084 -1.4665 0
M  V30 50 H -2.3452 -4.1823 0.7416 0
M  V30 51 H -1.7603 -3.6893 -3.5066 0
M  V30 52 H -3.0608 -2.8053 -2.7502 0
M  V30 53 H -1.1398 -4.8192 -1.4815 0
M  V30 54 H -3.1561 -5.4284 -2.423 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 6 9
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 20 21
M  V30 26 1 1 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 18 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 19 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 3 6 10 12 14 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01474

>  <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

$$$$
DB01144
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.6274 2.2768 -0.8752 0
M  V30 2 C 1.5792 0.9154 -0.6327 0
M  V30 3 C 2.1324 -0.3782 -0.5681 0
M  V30 4 C 0.191 1.058 -0.4903 0
M  V30 5 Cl 3.8326 -0.6713 -0.7261 0
M  V30 6 C 1.3211 -1.5002 -0.3677 0
M  V30 7 S -0.5954 2.6391 -0.5662 0
M  V30 8 C -0.6285 -0.0663 -0.2954 0
M  V30 9 C -0.0547 -1.3363 -0.2257 0
M  V30 10 O -0.2042 3.3083 -1.7815 0
M  V30 11 O -1.9838 2.4802 -0.1955 0
M  V30 12 N 0.0888 3.472 0.7183 0
M  V30 13 S -1.0964 -2.7482 0.0041 0
M  V30 14 O -2.3143 -2.5445 -0.7407 0
M  V30 15 O -0.2991 -3.9456 -0.108 0
M  V30 16 N -1.4975 -2.6118 1.6268 0
M  V30 17 H 1.7654 -2.4934 -0.3248 0
M  V30 18 H -1.7091 0.042 -0.1997 0
M  V30 19 H -0.6368 3.751 1.3801 0
M  V30 20 H 0.6463 4.2543 0.3691 0
M  V30 21 H -1.1404 -3.4189 2.1411 0
M  V30 22 H -2.5065 -2.486 1.7263 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 13 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 8 9
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 12 19
M  V30 20 1 12 20
M  V30 21 1 16 21
M  V30 22 1 16 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01144

>  <SMILES>
NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O

$$$$
DB01511
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.2252 1.2395 -0.7435 0
M  V30 2 C -1.9766 1.9472 0.216 0
M  V30 3 C -0.8722 1.2165 0.6679 0
M  V30 4 C -2.0605 3.3124 0.5022 0
M  V30 5 C -0.7366 -0.2391 0.4066 0
M  V30 6 C 0.1381 1.8436 1.409 0
M  V30 7 C -1.0516 3.9399 1.2379 0
M  V30 8 N -1.5186 -1.0174 1.0732 0
M  V30 9 C 0.3138 -0.671 -0.5629 0
M  V30 10 C 0.0456 3.2069 1.6906 0
M  V30 11 C -1.4429 -2.4608 0.8601 0
M  V30 12 C 1.1409 -1.781 -0.3179 0
M  V30 13 C 0.5155 0.0996 -1.7202 0
M  V30 14 C -0.1392 -2.9986 1.4205 0
M  V30 15 N 1.0217 -2.6203 0.7979 0
M  V30 16 C 2.1826 -2.0767 -1.2081 0
M  V30 17 C 1.5421 -0.2218 -2.6058 0
M  V30 18 O -0.0893 -3.7921 2.3608 0
M  V30 19 C 2.3807 -1.3018 -2.3519 0
M  V30 20 Cl 1.7818 0.7312 -4.0172 0
M  V30 21 H -2.9102 3.8953 0.1544 0
M  V30 22 H 0.9844 1.2726 1.783 0
M  V30 23 H -1.1252 5.002 1.4619 0
M  V30 24 H 0.8237 3.6966 2.272 0
M  V30 25 H -1.5521 -2.7313 -0.1961 0
M  V30 26 H -2.2691 -2.9374 1.3987 0
M  V30 27 H -0.1239 0.9496 -1.9443 0
M  V30 28 H 1.8441 -3.0874 1.1596 0
M  V30 29 H 2.8397 -2.9257 -1.0302 0
M  V30 30 H 3.185 -1.5499 -3.0403 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 7 10
M  V30 21 1 14 15
M  V30 22 1 17 19
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 7 23
M  V30 26 1 10 24
M  V30 27 1 11 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 15 28
M  V30 31 1 16 29
M  V30 32 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01511

>  <SMILES>
ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

$$$$
DB01042
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.4138 -3.8512 0.2403 0
M  V30 2 C -2.7496 -3.3061 -0.0882 0
M  V30 3 C -2.1071 -2.7462 1.1818 0
M  V30 4 N -0.7021 -2.3547 0.9483 0
M  V30 5 C -0.3764 -1.1769 0.2827 0
M  V30 6 C 0.3168 -3.2753 1.4928 0
M  V30 7 C -1.337 -0.1936 -0.0164 0
M  V30 8 C 0.9283 -0.8854 -0.1474 0
M  V30 9 C 0.6558 -2.9865 2.9596 0
M  V30 10 C -1.0223 0.9961 -0.6915 0
M  V30 11 C 1.2583 0.3002 -0.8231 0
M  V30 12 Cl 1.7712 -1.614 3.1621 0
M  V30 13 C 0.2834 1.2559 -1.0997 0
M  V30 14 C 0.6339 2.5395 -1.8116 0
M  V30 15 C 1.4752 3.512 -0.9664 0 CFG=2
M  V30 16 N 0.7644 4.0011 0.238 0
M  V30 17 C 1.8446 4.699 -1.856 0
M  V30 18 O 1.1853 5.7125 -2.0346 0
M  V30 19 O 3.005 4.5172 -2.5198 0
M  V30 20 H -2.1867 -4.1663 -0.4638 0
M  V30 21 H -2.7991 -2.5596 -0.8854 0
M  V30 22 H -2.1437 -3.5204 1.9602 0
M  V30 23 H -2.6871 -1.9146 1.5984 0
M  V30 24 H -0.0963 -4.2924 1.4502 0
M  V30 25 H 1.2182 -3.3364 0.876 0
M  V30 26 H -2.3751 -0.3118 0.2778 0
M  V30 27 H 1.748 -1.5742 0.0257 0
M  V30 28 H 1.1538 -3.8563 3.3986 0
M  V30 29 H -0.2426 -2.7753 3.5474 0
M  V30 30 H -1.816 1.7145 -0.8854 0
M  V30 31 H 2.2912 0.4602 -1.1249 0
M  V30 32 H -0.2842 3.0387 -2.1512 0
M  V30 33 H 1.1741 2.2812 -2.7327 0
M  V30 34 H 2.4026 3.0388 -0.6243 0
M  V30 35 H -0.0399 4.556 -0.0589 0
M  V30 36 H 0.3918 3.2006 0.7499 0
M  V30 37 H 3.1176 5.3519 -3.0215 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 11 13
M  V30 20 1 2 20
M  V30 21 1 2 21
M  V30 22 1 3 22
M  V30 23 1 3 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 9 29
M  V30 30 1 10 30
M  V30 31 1 11 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 16 35
M  V30 36 1 16 36
M  V30 37 1 19 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01042

>  <SMILES>
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O

$$$$
DB00962
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3602 1.279 2.7996 0
M  V30 2 C 2.7464 0.6083 1.967 0
M  V30 3 N 1.4876 0.0718 2.2194 0
M  V30 4 C 3.3569 0.3364 0.6114 0
M  V30 5 C 0.7879 -0.7228 1.2877 0
M  V30 6 C 0.8352 0.3263 3.5029 0
M  V30 7 C -0.1045 -0.118 0.3982 0
M  V30 8 C 0.9858 -2.1037 1.2608 0
M  V30 9 C 1.2729 -0.6565 4.5788 0
M  V30 10 C -0.7997 -0.8925 -0.5401 0
M  V30 11 C 0.2965 -2.8821 0.3331 0
M  V30 12 C -1.7315 -0.2539 -1.4895 0
M  V30 13 C -0.5896 -2.2804 -0.5639 0
M  V30 14 N -1.3114 0.7553 -2.3785 0
M  V30 15 C -3.0236 -0.6327 -1.4935 0
M  V30 16 N -0.0631 1.2855 -2.5304 0
M  V30 17 C -2.2261 1.3526 -3.2637 0
M  V30 18 C -3.9045 0.0618 -2.467 0
M  V30 19 C -0.1957 2.1954 -3.4954 0
M  V30 20 N -3.5457 0.99 -3.2996 0
M  V30 21 C -1.5047 2.279 -3.9826 0
M  V30 22 C -1.9955 3.1368 -5.0046 0
M  V30 23 N -2.3546 3.854 -5.8439 0
M  V30 24 H 3.5216 -0.7353 0.4762 0
M  V30 25 H 2.7143 0.7245 -0.1828 0
M  V30 26 H 4.3248 0.8425 0.5438 0
M  V30 27 H -0.2534 0.2862 3.3776 0
M  V30 28 H 1.0837 1.3438 3.8268 0
M  V30 29 H -0.2411 0.9609 0.4307 0
M  V30 30 H 1.6804 -2.5747 1.9514 0
M  V30 31 H 2.3573 -0.6275 4.7254 0
M  V30 32 H 0.9986 -1.6821 4.3134 0
M  V30 33 H 0.7926 -0.4133 5.5316 0
M  V30 34 H 0.4559 -3.9572 0.302 0
M  V30 35 H -1.1023 -2.9059 -1.2919 0
M  V30 36 H -3.4554 -1.3828 -0.8452 0
M  V30 37 H -4.9585 -0.2634 -2.4577 0
M  V30 38 H 0.676 2.761 -3.8018 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 3 22 23
M  V30 23 1 11 13
M  V30 24 2 18 20
M  V30 25 1 19 21
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 11 34
M  V30 37 1 13 35
M  V30 38 1 15 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00962

>  <SMILES>
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N

$$$$
DB01104
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.2032 -3.8375 4.0011 0
M  V30 2 C -1.538 -2.3669 3.3825 0
M  V30 3 C -1.3702 -1.2277 4.1765 0
M  V30 4 C -1.1617 -2.3412 2.0344 0
M  V30 5 Cl -1.813 -1.187 5.8462 0
M  V30 6 C -0.8256 -0.0685 3.6195 0
M  V30 7 C -0.6179 -1.1792 1.4644 0
M  V30 8 C -0.4508 -0.0446 2.2746 0
M  V30 9 C -0.206 -1.1636 -0.0054 0 CFG=1
M  V30 10 C -0.8644 -0.05 -0.8182 0
M  V30 11 C 1.3325 -1.2022 -0.0999 0
M  V30 12 C -0.1188 0.7757 -1.6851 0
M  V30 13 C -2.2624 0.1139 -0.7634 0
M  V30 14 C 1.8162 -0.7955 -1.487 0
M  V30 15 C -0.7807 1.7649 -2.4375 0
M  V30 16 C 1.3921 0.6464 -1.8114 0 CFG=2
M  V30 17 C -2.9037 1.0957 -1.5185 0
M  V30 18 C -2.1626 1.9238 -2.3531 0
M  V30 19 N 2.0329 1.6349 -0.9281 0
M  V30 20 C 3.4335 1.8583 -1.2596 0
M  V30 21 H -1.2944 -3.233 1.4253 0
M  V30 22 H -0.6888 0.8232 4.2265 0
M  V30 23 H -0.0266 0.8681 1.8559 0
M  V30 24 H -0.5657 -2.0921 -0.474 0
M  V30 25 H 1.6857 -2.2148 0.1338 0
M  V30 26 H 1.7968 -0.5476 0.6485 0
M  V30 27 H -2.8659 -0.5276 -0.124 0
M  V30 28 H 1.3945 -1.4823 -2.2332 0
M  V30 29 H 2.9037 -0.9112 -1.5484 0
M  V30 30 H -0.215 2.4168 -3.0998 0
M  V30 31 H 1.6583 0.8507 -2.8574 0
M  V30 32 H -3.9826 1.2109 -1.4544 0
M  V30 33 H -2.6602 2.6901 -2.9412 0
M  V30 34 H 1.5342 2.5202 -1.0195 0
M  V30 35 H 3.8352 2.6438 -0.6115 0
M  V30 36 H 4.0409 0.9647 -1.0923 0
M  V30 37 H 3.5549 2.1886 -2.2962 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 7 8
M  V30 21 1 14 16
M  V30 22 1 17 18
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 8 23
M  V30 26 1 9 24
M  V30 27 1 11 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01104

>  <SMILES>
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12

$$$$
DB01479
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7587 -3.3583 -0.3993 0
M  V30 2 C 3.4486 -1.9801 -0.2023 0 CFG=2
M  V30 3 C 1.9066 -1.743 -0.232 0 CFG=2
M  V30 4 C 3.9582 -1.1468 -1.4092 0
M  V30 5 C 4.1552 -1.551 1.0898 0
M  V30 6 C 1.8564 -0.2446 -0.603 0 CFG=1
M  V30 7 C 1.1472 -1.9246 1.0931 0
M  V30 8 C 1.2627 -2.6693 -1.3054 0
M  V30 9 C 2.8549 -0.1279 -1.7498 0
M  V30 10 C 0.4279 0.274 -0.8197 0 CFG=1
M  V30 11 C -0.2994 -1.4034 1.003 0
M  V30 12 C -0.3901 0.0594 0.4952 0 CFG=2
M  V30 13 C 0.4256 1.7506 -1.2425 0
M  V30 14 C -1.8576 0.6164 0.3725 0 CFG=2
M  V30 15 C -0.9847 2.3289 -1.3368 0
M  V30 16 C -1.7515 2.1236 -0.0253 0 CFG=1
M  V30 17 C -2.5891 0.5415 1.7428 0
M  V30 18 C -2.6716 -0.2031 -0.6616 0
M  V30 19 C -3.1162 2.8333 -0.0575 0
M  V30 20 C -3.9437 1.2616 1.7567 0
M  V30 21 C -3.8482 2.7091 1.2793 0 CFG=1
M  V30 22 O -3.1494 3.4855 2.2526 0
M  V30 23 H 4.7216 -3.4351 -0.5116 0
M  V30 24 H 4.8931 -0.6261 -1.1717 0
M  V30 25 H 4.1653 -1.7795 -2.2803 0
M  V30 26 H 3.9805 -0.502 1.3436 0
M  V30 27 H 3.8404 -2.1751 1.9335 0
M  V30 28 H 5.2385 -1.6969 1.0005 0
M  V30 29 H 2.2725 0.3428 0.2296 0
M  V30 30 H 1.6433 -1.3751 1.9018 0
M  V30 31 H 1.1414 -2.9797 1.3916 0
M  V30 32 H 1.2851 -3.7142 -0.9742 0
M  V30 33 H 0.2163 -2.4284 -1.5083 0
M  V30 34 H 1.7872 -2.6241 -2.2652 0
M  V30 35 H 2.3921 -0.3764 -2.7115 0
M  V30 36 H 3.2638 0.8843 -1.8335 0
M  V30 37 H -0.0314 -0.2918 -1.6361 0
M  V30 38 H -0.8848 -2.0708 0.3639 0
M  V30 39 H -0.7381 -1.4767 2.0045 0
M  V30 40 H 0.1062 0.6657 1.27 0
M  V30 41 H 0.9188 1.8651 -2.2148 0
M  V30 42 H 1.0068 2.3426 -0.5237 0
M  V30 43 H -0.9095 3.4003 -1.5598 0
M  V30 44 H -1.521 1.8752 -2.1779 0
M  V30 45 H -1.1607 2.6269 0.7557 0
M  V30 46 H -1.9513 0.9789 2.5221 0
M  V30 47 H -2.7591 -0.5022 2.0321 0
M  V30 48 H -2.826 -1.2316 -0.3188 0
M  V30 49 H -3.6665 0.2156 -0.8359 0
M  V30 50 H -2.1836 -0.2562 -1.6376 0
M  V30 51 H -3.74 2.4329 -0.8641 0
M  V30 52 H -2.9555 3.8963 -0.2787 0
M  V30 53 H -4.6592 0.7165 1.131 0
M  V30 54 H -4.336 1.2338 2.7807 0
M  V30 55 H -4.852 3.1382 1.1856 0
M  V30 56 H -3.6423 3.4203 3.0883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 6 9
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 20 21
M  V30 26 1 1 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 19 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 22 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 6 10 12 14 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01479

>  <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

$$$$
DB01513
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9594 -0.6388 1.1182 0
M  V30 2 C 3.6881 -1.278 1.0307 0 CFG=2
M  V30 3 C 2.57 -0.2874 0.5793 0 CFG=2
M  V30 4 C 3.2346 -1.6992 2.4538 0
M  V30 5 C 3.8793 -2.5138 0.1428 0
M  V30 6 C 1.3191 -0.9957 1.1434 0 CFG=1
M  V30 7 C 2.366 -0.1101 -0.9345 0
M  V30 8 C 2.8306 1.1098 1.2146 0
M  V30 9 C 1.7331 -1.3743 2.5616 0
M  V30 10 C 0.0296 -0.186 0.9483 0 CFG=1
M  V30 11 C 1.0745 0.666 -1.2535 0
M  V30 12 C -0.1842 0.0587 -0.5806 0 CFG=2
M  V30 13 C -1.1795 -0.8983 1.5724 0
M  V30 14 C -1.5188 0.8419 -0.8696 0 CFG=2
M  V30 15 C -2.4946 -0.1791 1.2811 0
M  V30 16 C -2.6866 0.0272 -0.2249 0 CFG=1
M  V30 17 C -1.7879 0.9218 -2.3995 0
M  V30 18 C -1.441 2.2864 -0.312 0
M  V30 19 C -4.068 0.6154 -0.5379 0
M  V30 20 C -3.1729 1.4708 -2.749 0
M  V30 21 C -4.2945 0.7128 -2.045 0 CFG=2
M  V30 22 O -5.5358 1.3702 -2.2765 0
M  V30 23 H 5.1945 -0.3243 0.2286 0
M  V30 24 H 3.4032 -2.7676 2.6309 0
M  V30 25 H 3.7902 -1.1629 3.2322 0
M  V30 26 H 4.6508 -3.1694 0.5643 0
M  V30 27 H 4.2412 -2.2314 -0.8517 0
M  V30 28 H 2.9651 -3.1022 0.0287 0
M  V30 29 H 1.1713 -1.9424 0.6018 0
M  V30 30 H 2.2942 -1.0846 -1.4315 0
M  V30 31 H 3.2252 0.4044 -1.3808 0
M  V30 32 H 1.9929 1.8004 1.0911 0
M  V30 33 H 3.7011 1.5873 0.7497 0
M  V30 34 H 3.032 1.0495 2.2889 0
M  V30 35 H 1.5728 -0.546 3.2609 0
M  V30 36 H 1.1684 -2.2344 2.9357 0
M  V30 37 H 0.1354 0.7735 1.464 0
M  V30 38 H 1.2009 1.7126 -0.9616 0
M  V30 39 H 0.9506 0.6649 -2.3421 0
M  V30 40 H -0.305 -0.9361 -1.0384 0
M  V30 41 H -1.0529 -0.9744 2.6586 0
M  V30 42 H -1.2419 -1.9254 1.1906 0
M  V30 43 H -2.5244 0.7784 1.8132 0
M  V30 44 H -3.3194 -0.7811 1.6819 0
M  V30 45 H -2.6745 -0.9762 -0.6786 0
M  V30 46 H -1.0382 1.5524 -2.8912 0
M  V30 47 H -1.6905 -0.0792 -2.8396 0
M  V30 48 H -2.3853 2.8268 -0.4214 0
M  V30 49 H -0.686 2.8759 -0.8423 0
M  V30 50 H -1.1888 2.3164 0.7506 0
M  V30 51 H -4.8539 -0.0166 -0.1039 0
M  V30 52 H -4.2018 1.5965 -0.0665 0
M  V30 53 H -3.3238 1.4171 -3.8345 0
M  V30 54 H -3.235 2.5389 -2.5078 0
M  V30 55 H -4.3725 -0.2981 -2.4628 0
M  V30 56 H -5.6693 1.4148 -3.2386 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 6 9
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 20 21
M  V30 26 1 1 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 19 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 22 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 6 10 12 14 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01513

>  <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

$$$$
DB00892
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0108 -1.8668 1.322 0
M  V30 2 C -0.6257 -0.7208 1.1504 0
M  V30 3 O -0.4816 0.2203 2.1112 0
M  V30 4 C -0.2598 -0.1641 -0.1802 0
M  V30 5 C -0.7547 -0.2375 3.4444 0
M  V30 6 C -0.481 -0.9621 -1.3125 0
M  V30 7 C 0.2931 1.1131 -0.3284 0
M  V30 8 C -0.4746 0.9053 4.4364 0
M  V30 9 C -0.1545 -0.4856 -2.5854 0
M  V30 10 C 0.6226 1.5887 -1.5994 0
M  V30 11 N 0.9442 1.3394 4.4567 0
M  V30 12 O -0.3339 -1.1822 -3.7576 0
M  V30 13 C 0.4214 0.7939 -2.7306 0
M  V30 14 C 1.7674 0.3896 5.2285 0
M  V30 15 C 1.0663 2.7054 4.9996 0
M  V30 16 C -1.0081 -2.437 -3.6791 0
M  V30 17 N 0.7037 1.3036 -3.993 0
M  V30 18 C 3.2443 0.4806 4.8558 0
M  V30 19 C 0.6891 3.7637 3.9666 0
M  V30 20 C -1.1675 -2.9988 -5.0918 0
M  V30 21 C -2.0524 -2.1119 -5.9711 0
M  V30 22 C -2.2274 -2.7055 -7.36 0
M  V30 23 H -0.1509 -1.1229 3.6682 0
M  V30 24 H -1.8149 -0.5097 3.5114 0
M  V30 25 H -0.9086 -1.9499 -1.1718 0
M  V30 26 H 0.4743 1.7497 0.5348 0
M  V30 27 H -1.113 1.7398 4.1255 0
M  V30 28 H -0.8015 0.615 5.443 0
M  V30 29 H 1.0394 2.5872 -1.7001 0
M  V30 30 H 1.6371 0.5387 6.3079 0
M  V30 31 H 1.4638 -0.6421 5.0211 0
M  V30 32 H 0.4625 2.8267 5.9079 0
M  V30 33 H 2.1018 2.9167 5.2874 0
M  V30 34 H -1.9973 -2.3144 -3.2214 0
M  V30 35 H -0.4105 -3.142 -3.0895 0
M  V30 36 H 1.25 2.143 -4.1105 0
M  V30 37 H 0.5998 0.6633 -4.7731 0
M  V30 38 H 3.8067 -0.304 5.373 0
M  V30 39 H 3.6872 1.4399 5.1374 0
M  V30 40 H 3.3862 0.3383 3.7792 0
M  V30 41 H 0.8889 4.7627 4.3685 0
M  V30 42 H -0.37 3.7258 3.6973 0
M  V30 43 H 1.2808 3.6474 3.0522 0
M  V30 44 H -0.1791 -3.0876 -5.559 0
M  V30 45 H -1.5982 -4.0049 -5.0299 0
M  V30 46 H -3.0373 -1.9917 -5.505 0
M  V30 47 H -1.6134 -1.1119 -6.0642 0
M  V30 48 H -2.8632 -2.0577 -7.9716 0
M  V30 49 H -1.2624 -2.8103 -7.8661 0
M  V30 50 H -2.698 -3.6925 -7.3085 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 10 13
M  V30 23 1 5 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 8 28
M  V30 29 1 10 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 19 43
M  V30 44 1 20 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 22 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00892

>  <SMILES>
CCCCOC1=CC(=CC=C1N)C(=O)OCCN(CC)CC

$$$$
DB01382
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.3073 -0.6446 -1.5316 0
M  V30 2 O -2.5894 -1.8942 -1.6714 0
M  V30 3 O -4.745 -0.609 -1.7201 0
M  V30 4 N -3.032 0.0068 -0.0291 0
M  V30 5 C -2.6259 0.5573 -2.6473 0
M  V30 6 C -1.7765 -0.183 0.5312 0
M  V30 7 C -3.2783 1.784 -2.8098 0
M  V30 8 C -1.4799 0.2546 -3.3878 0
M  V30 9 N -0.6903 0.0358 -0.2106 0
M  V30 10 N -1.8085 -0.3466 1.8561 0
M  V30 11 C -2.7647 2.7211 -3.7063 0
M  V30 12 C -0.9724 1.1973 -4.2822 0
M  V30 13 C 0.4891 -0.0177 0.4464 0
M  V30 14 C -0.6004 -0.3884 2.4592 0
M  V30 15 C -1.6131 2.428 -4.4393 0
M  V30 16 C 0.6045 -0.2337 1.8031 0
M  V30 17 O 1.7364 -0.3005 2.5508 0
M  V30 18 C 2.9789 -0.1417 1.8534 0
M  V30 19 C 4.1346 -0.2768 2.8494 0
M  V30 20 O 4.508 -1.6384 3.0841 0
M  V30 21 C 3.5779 -2.3548 3.8856 0
M  V30 22 H -3.7912 -0.1439 0.6244 0
M  V30 23 H -4.1818 2.0096 -2.248 0
M  V30 24 H -0.979 -0.7031 -3.2684 0
M  V30 25 H -3.2642 3.6777 -3.8386 0
M  V30 26 H -0.0793 0.9717 -4.8594 0
M  V30 27 H 1.3503 0.1334 -0.1955 0
M  V30 28 H -0.629 -0.5512 3.5335 0
M  V30 29 H -1.2165 3.1594 -5.1395 0
M  V30 30 H 3.0097 0.8628 1.4156 0
M  V30 31 H 3.0726 -0.9056 1.0727 0
M  V30 32 H 5.0203 0.2029 2.4199 0
M  V30 33 H 3.9124 0.2166 3.8025 0
M  V30 34 H 4.0321 -3.3112 4.1592 0
M  V30 35 H 2.6651 -2.565 3.3227 0
M  V30 36 H 3.3452 -1.8066 4.8036 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 12 15
M  V30 22 1 14 16
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 18 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 34 1 19 33
M  V30 35 1 21 34
M  V30 36 1 21 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01382

>  <SMILES>
COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1

$$$$
DB01203
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6292 -1.6524 0.1572 0
M  V30 2 C 0.1918 -2.3801 -0.6642 0
M  V30 3 C -2.04 -1.7899 -0.0343 0
M  V30 4 C 1.5394 -1.964 -0.7092 0
M  V30 5 C -0.2221 -3.4896 -1.4051 0
M  V30 6 C -2.7864 -0.7033 0.7534 0 CFG=1
M  V30 7 C 2.4607 -2.6818 -1.4967 0
M  V30 8 C 1.9792 -0.7808 0.1326 0
M  V30 9 C 0.6886 -4.1814 -2.2017 0
M  V30 10 O -2.7411 -0.9907 2.1595 0
M  V30 11 C -2.2119 0.7094 0.5138 0
M  V30 12 C 2.0196 -3.7775 -2.2516 0
M  V30 13 C 3.905 -2.2682 -1.594 0
M  V30 14 C 3.3947 -0.2676 -0.1421 0 CFG=1
M  V30 15 N -2.9635 1.6753 1.3392 0
M  V30 16 C 4.3682 -1.4165 -0.4101 0 CFG=2
M  V30 17 O 3.3879 0.6357 -1.2595 0
M  V30 18 C -2.4763 3.0688 1.2924 0
M  V30 19 O 5.6703 -0.8799 -0.6813 0
M  V30 20 C -1.0379 3.1914 1.8216 0
M  V30 21 C -3.403 3.8758 2.2226 0
M  V30 22 C -2.5681 3.6632 -0.1224 0
M  V30 23 H -2.3564 -2.7759 0.3249 0
M  V30 24 H -2.2838 -1.6766 -1.0977 0
M  V30 25 H -1.2448 -3.8492 -1.3716 0
M  V30 26 H -3.8445 -0.7306 0.4668 0
M  V30 27 H 1.2735 0.0459 -0.0146 0
M  V30 28 H 1.9254 -1.0984 1.1819 0
M  V30 29 H 0.3607 -5.0416 -2.7793 0
M  V30 30 H -2.8358 -0.1172 2.5927 0
M  V30 31 H -1.1613 0.7194 0.8171 0
M  V30 32 H -2.2814 0.9542 -0.5505 0
M  V30 33 H 2.7174 -4.3274 -2.8795 0
M  V30 34 H 4.5496 -3.1545 -1.654 0
M  V30 35 H 4.049 -1.7239 -2.5364 0
M  V30 36 H 3.7334 0.3232 0.7176 0
M  V30 37 H -3.9439 1.6582 1.0516 0
M  V30 38 H 4.4506 -2.0401 0.4881 0
M  V30 39 H 4.1609 1.2162 -1.1427 0
M  V30 40 H 5.6229 -0.4646 -1.5611 0
M  V30 41 H -0.3093 2.7312 1.146 0
M  V30 42 H -0.7502 4.2437 1.9314 0
M  V30 43 H -0.9341 2.7188 2.8052 0
M  V30 44 H -3.3722 3.4917 3.2492 0
M  V30 45 H -3.1073 4.9309 2.2574 0
M  V30 46 H -4.4451 3.8392 1.8831 0
M  V30 47 H -1.8673 3.1838 -0.8139 0
M  V30 48 H -3.5776 3.5556 -0.5357 0
M  V30 49 H -2.3297 4.7332 -0.1131 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 9 12
M  V30 23 1 14 16
M  V30 24 1 3 23
M  V30 25 1 3 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 21 45
M  V30 47 1 21 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01203

>  <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2

$$$$
DB01214
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0629 -0.312 -1.5611 0
M  V30 2 C 4.7707 -0.0498 -0.5981 0
M  V30 3 O 4.3601 0.4231 0.6437 0
M  V30 4 C 6.263 -0.1985 -0.5835 0
M  V30 5 C 2.9727 0.6071 0.7363 0
M  V30 6 C 2.1769 -0.419 1.2798 0
M  V30 7 C 2.4358 1.8449 0.3537 0
M  V30 8 C 0.7845 -0.1981 1.4113 0
M  V30 9 C 2.7946 -1.713 1.7422 0
M  V30 10 C 1.052 2.0267 0.4487 0
M  V30 11 C 3.299 2.9444 -0.1936 0
M  V30 12 C 0.2279 1.0126 0.9486 0
M  V30 13 C -0.1115 -1.2736 1.9774 0
M  V30 14 O -1.1328 1.1439 1.0604 0
M  V30 15 C -1.7689 2.0021 0.1022 0
M  V30 16 C -3.2605 1.6418 0.0513 0 CFG=2
M  V30 17 O -3.8493 1.9388 1.3292 0
M  V30 18 C -3.5379 0.1573 -0.2818 0
M  V30 19 N -2.9615 -0.2612 -1.5643 0
M  V30 20 C -3.336 -1.6133 -2.0075 0
M  V30 21 C -4.8336 -1.7589 -2.2814 0
M  V30 22 C -2.8355 -2.7107 -1.0669 0
M  V30 23 H 6.7301 0.7721 -0.3992 0
M  V30 24 H 6.5558 -0.92 0.1833 0
M  V30 25 H 6.5995 -0.5679 -1.5565 0
M  V30 26 H 2.7872 -1.7599 2.836 0
M  V30 27 H 3.8307 -1.8299 1.4133 0
M  V30 28 H 2.2429 -2.5677 1.337 0
M  V30 29 H 0.6307 2.9796 0.142 0
M  V30 30 H 4.2115 3.0553 0.4012 0
M  V30 31 H 2.7804 3.9088 -0.1654 0
M  V30 32 H 3.5681 2.7302 -1.2325 0
M  V30 33 H -1.0592 -0.8719 2.3495 0
M  V30 34 H 0.3583 -1.7679 2.8335 0
M  V30 35 H -0.3299 -2.0185 1.2063 0
M  V30 36 H -1.6611 3.0384 0.4433 0
M  V30 37 H -1.323 1.8911 -0.8931 0
M  V30 38 H -3.7591 2.2819 -0.6853 0
M  V30 39 H -3.2659 1.5309 1.9972 0
M  V30 40 H -4.6266 0.0318 -0.2841 0
M  V30 41 H -3.1636 -0.471 0.5349 0
M  V30 42 H -1.9425 -0.2292 -1.4893 0
M  V30 43 H -2.8276 -1.7603 -2.969 0
M  V30 44 H -5.194 -0.9545 -2.9319 0
M  V30 45 H -5.4262 -1.7497 -1.361 0
M  V30 46 H -5.0354 -2.7082 -2.7902 0
M  V30 47 H -3.3505 -2.6908 -0.1008 0
M  V30 48 H -1.76 -2.6109 -0.8852 0
M  V30 49 H -3.0039 -3.6984 -1.5099 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 10 12
M  V30 23 1 4 23
M  V30 24 1 4 24
M  V30 25 1 4 25
M  V30 26 1 9 26
M  V30 27 1 9 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 11 31
M  V30 32 1 11 32
M  V30 33 1 13 33
M  V30 34 1 13 34
M  V30 35 1 13 35
M  V30 36 1 15 36
M  V30 37 1 15 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 21 44
M  V30 45 1 21 45
M  V30 46 1 21 46
M  V30 47 1 22 47
M  V30 48 1 22 48
M  V30 49 1 22 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01214

>  <SMILES>
CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1

$$$$
DB00920
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.9161 1.141 1.9566 0
M  V30 2 C -2.6944 0.9262 0.7655 0
M  V30 3 C -3.3981 -0.2204 2.8452 0
M  V30 4 C -2.6527 1.8458 -0.3743 0
M  V30 5 C -1.881 -0.154 1.0792 0
M  V30 6 C -2.3121 -0.8317 2.2632 0
M  V30 7 O -3.4417 2.7863 -0.5153 0
M  V30 8 C -1.546 1.6711 -1.4071 0
M  V30 9 C -0.7829 -0.582 0.2398 0
M  V30 10 C -1.4666 0.2827 -2.0006 0
M  V30 11 C -1.0802 -0.8104 -1.2005 0
M  V30 12 C 0.4991 -0.6885 0.6808 0
M  V30 13 C -1.7912 0.0646 -3.347 0
M  V30 14 C -1.0554 -2.1018 -1.7449 0
M  V30 15 C 0.9547 -0.3818 2.1024 0
M  V30 16 C 1.6982 -1.0725 -0.1793 0
M  V30 17 C -1.7421 -1.2219 -3.8858 0
M  V30 18 C -1.3781 -2.3038 -3.0864 0
M  V30 19 C 2.1045 0.6405 2.1223 0
M  V30 20 C 2.821 -0.0254 -0.0873 0
M  V30 21 N 3.2469 0.2023 1.3036 0
M  V30 22 C 4.3254 1.1886 1.3562 0
M  V30 23 H -3.9197 -0.5128 3.7464 0
M  V30 24 H -1.8472 -1.7224 2.6693 0
M  V30 25 H -0.5864 1.9505 -0.9546 0
M  V30 26 H -1.7194 2.4016 -2.208 0
M  V30 27 H -2.0938 0.8929 -3.985 0
M  V30 28 H -0.7879 -2.9538 -1.1242 0
M  V30 29 H 0.1546 0.0183 2.7299 0
M  V30 30 H 1.2841 -1.3175 2.5726 0
M  V30 31 H 1.4493 -1.1935 -1.2366 0
M  V30 32 H 2.0732 -2.0457 0.1639 0
M  V30 33 H -1.9991 -1.382 -4.9303 0
M  V30 34 H -1.3534 -3.3062 -3.5061 0
M  V30 35 H 2.4282 0.7656 3.163 0
M  V30 36 H 1.7312 1.6152 1.7786 0
M  V30 37 H 2.4844 0.9126 -0.55 0
M  V30 38 H 3.673 -0.3899 -0.6744 0
M  V30 39 H 4.0162 2.1635 0.962 0
M  V30 40 H 5.1908 0.8424 0.7803 0
M  V30 41 H 4.6694 1.327 2.3873 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 5 6
M  V30 23 2 10 11
M  V30 24 1 17 18
M  V30 25 1 20 21
M  V30 26 1 3 23
M  V30 27 1 6 24
M  V30 28 1 8 25
M  V30 29 1 8 26
M  V30 30 1 13 27
M  V30 31 1 14 28
M  V30 32 1 15 29
M  V30 33 1 15 30
M  V30 34 1 16 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 19 35
M  V30 39 1 19 36
M  V30 40 1 20 37
M  V30 41 1 20 38
M  V30 42 1 22 39
M  V30 43 1 22 40
M  V30 44 1 22 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00920

>  <SMILES>
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12

$$$$
DB01231
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.475 2.2975 0.6334 0
M  V30 2 C -0.5729 1.7544 -0.1937 0
M  V30 3 C -1.9207 2.3613 0.2422 0
M  V30 4 C -0.243 2.1365 -1.6473 0
M  V30 5 C -0.6177 0.2323 0.1261 0
M  V30 6 C -3.0895 2.1243 -0.5072 0
M  V30 7 C -2.0344 3.1436 1.4052 0
M  V30 8 C 0.0661 3.4804 -1.947 0
M  V30 9 C -0.2671 1.2221 -2.713 0
M  V30 10 C 0.7433 -0.4842 0.0583 0
M  V30 11 C -4.3191 2.6577 -0.1134 0
M  V30 12 C -3.265 3.6758 1.7985 0
M  V30 13 C 0.3624 3.8854 -3.2497 0
M  V30 14 C 0.0316 1.628 -4.0175 0
M  V30 15 C 0.5795 -1.9884 0.3222 0
M  V30 16 C -4.4062 3.4335 1.039 0
M  V30 17 C 0.3486 2.9568 -4.2848 0
M  V30 18 N 1.823 -2.7436 0.1027 0
M  V30 19 C 1.574 -4.1945 0.0505 0
M  V30 20 C 2.8869 -2.4484 1.0755 0
M  V30 21 C 1.253 -4.8199 1.4106 0
M  V30 22 C 2.6222 -3.0013 2.4783 0
M  V30 23 C 2.3342 -4.4984 2.4367 0
M  V30 24 H 1.2867 2.29 0.0981 0
M  V30 25 H -0.9854 0.1008 1.1547 0
M  V30 26 H -1.3452 -0.2785 -0.517 0
M  V30 27 H -3.05 1.5239 -1.4135 0
M  V30 28 H -1.1591 3.3444 2.0197 0
M  V30 29 H 0.0656 4.2267 -1.1526 0
M  V30 30 H -0.5203 0.1771 -2.5571 0
M  V30 31 H 1.2088 -0.3354 -0.9211 0
M  V30 32 H 1.4126 -0.046 0.8059 0
M  V30 33 H -5.208 2.4682 -0.7093 0
M  V30 34 H -3.329 4.2795 2.7 0
M  V30 35 H 0.5968 4.9268 -3.4538 0
M  V30 36 H 0.0128 0.9028 -4.8273 0
M  V30 37 H 0.176 -2.1447 1.3292 0
M  V30 38 H -0.1795 -2.3588 -0.3792 0
M  V30 39 H -5.3622 3.8494 1.3451 0
M  V30 40 H 0.5773 3.2692 -5.3001 0
M  V30 41 H 2.4663 -4.6824 -0.3632 0
M  V30 42 H 0.7681 -4.4177 -0.6593 0
M  V30 43 H 3.0868 -1.3737 1.1328 0
M  V30 44 H 3.8213 -2.8852 0.6981 0
M  V30 45 H 1.1636 -5.9069 1.3024 0
M  V30 46 H 0.2827 -4.4596 1.7726 0
M  V30 47 H 1.779 -2.4749 2.9406 0
M  V30 48 H 3.4944 -2.8159 3.1156 0
M  V30 49 H 2.0295 -4.8509 3.4282 0
M  V30 50 H 3.2535 -5.0365 2.1743 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 12 16
M  V30 24 1 14 17
M  V30 25 1 22 23
M  V30 26 1 1 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01231

>  <SMILES>
OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01299
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.6434 -1.4482 2.0924 0
M  V30 2 O 1.5778 -1.7868 3.1467 0
M  V30 3 O -0.5078 -2.2833 1.8323 0
M  V30 4 N 0.1395 0.1335 2.4116 0
M  V30 5 C 1.5759 -1.3139 0.5839 0
M  V30 6 C -0.4823 0.8227 1.3422 0
M  V30 7 C 0.9782 -1.6432 -0.6344 0
M  V30 8 C 2.9102 -0.906 0.6326 0
M  V30 9 N 0.3815 1.6936 0.793 0
M  V30 10 C -1.7616 0.5788 0.8799 0
M  V30 11 C 1.7189 -1.5323 -1.8138 0
M  V30 12 C 3.6389 -0.8021 -0.5551 0
M  V30 13 C -0.0543 2.3156 -0.3083 0
M  V30 14 O -2.6765 -0.2744 1.4168 0
M  V30 15 C -2.0797 1.2747 -0.273 0
M  V30 16 C 3.0568 -1.1269 -1.7844 0
M  V30 17 N -1.2499 2.1485 -0.8823 0
M  V30 18 C -2.8723 -0.1079 2.8191 0
M  V30 19 O -3.34 1.0696 -0.8074 0
M  V30 20 N 3.7692 -0.9744 -2.9599 0
M  V30 21 C -3.5724 1.7801 -2.018 0
M  V30 22 H 0.9196 0.6697 2.7865 0
M  V30 23 H -0.0567 -1.9757 -0.679 0
M  V30 24 H 3.3873 -0.6649 1.5792 0
M  V30 25 H 1.2409 -1.7719 -2.7604 0
M  V30 26 H 4.6728 -0.4688 -0.5125 0
M  V30 27 H 0.6261 3.0154 -0.7821 0
M  V30 28 H -2.1797 -0.7346 3.3866 0
M  V30 29 H -3.8873 -0.4439 3.0535 0
M  V30 30 H -2.7893 0.9398 3.1306 0
M  V30 31 H 4.7601 -0.776 -2.9314 0
M  V30 32 H 3.3775 -1.2962 -3.8348 0
M  V30 33 H -4.5805 1.5303 -2.363 0
M  V30 34 H -3.5356 2.8629 -1.8553 0
M  V30 35 H -2.8681 1.4748 -2.7995 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 12 16
M  V30 22 1 15 17
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 31 1 18 30
M  V30 32 1 20 31
M  V30 33 1 20 32
M  V30 34 1 21 33
M  V30 35 1 21 34
M  V30 36 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01299

>  <SMILES>
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC

$$$$
DB01357
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1231 -1.4442 5.7865 0
M  V30 2 C 0.7696 -1.1674 4.4952 0
M  V30 3 C 2.1501 -2.4081 5.9793 0
M  V30 4 C 1.3113 -1.7463 3.3501 0
M  V30 5 C -0.2344 -0.2143 4.3554 0
M  V30 6 C 0.8572 -1.379 2.0662 0
M  V30 7 C -0.688 0.166 3.0892 0
M  V30 8 C -0.138 -0.3889 1.9232 0
M  V30 9 C 1.511 -2.0411 0.8761 0
M  V30 10 C -0.6636 -0.0078 0.5412 0 CFG=2
M  V30 11 C 0.7746 -1.8191 -0.4415 0
M  V30 12 C 0.3733 -0.3478 -0.5709 0 CFG=1
M  V30 13 C -1.1663 1.4543 0.4106 0
M  V30 14 C -0.2389 -0.0261 -1.9364 0 CFG=1
M  V30 15 C -1.6539 1.8101 -1.0078 0
M  V30 16 C -0.6079 1.4673 -2.0837 0 CFG=2
M  V30 17 C 0.5778 -0.3178 -3.1929 0
M  V30 18 C -1.0743 1.4968 -3.5714 0 CFG=2
M  V30 19 C 0.6029 2.4313 -1.9056 0
M  V30 20 C -0.0328 0.5917 -4.2792 0
M  V30 21 O -1.022 2.8053 -4.1215 0
M  V30 22 C -2.439 0.9683 -3.7876 0
M  V30 23 C -3.5481 0.5467 -3.9771 0
M  V30 24 H 1.8487 -3.3883 5.5954 0
M  V30 25 H 2.3154 -2.5095 7.0564 0
M  V30 26 H 3.0916 -2.0781 5.5279 0
M  V30 27 H 2.0942 -2.4951 3.4214 0
M  V30 28 H -0.6743 0.2375 5.2411 0
M  V30 29 H -1.4863 0.901 3.0428 0
M  V30 30 H 1.5952 -3.1204 1.0519 0
M  V30 31 H 2.5295 -1.6416 0.7878 0
M  V30 32 H -1.5428 -0.6519 0.3841 0
M  V30 33 H 1.4264 -2.128 -1.2662 0
M  V30 34 H -0.1173 -2.4575 -0.4833 0
M  V30 35 H 1.2803 0.2527 -0.425 0
M  V30 36 H -2.0103 1.6259 1.0891 0
M  V30 37 H -0.3795 2.1497 0.726 0
M  V30 38 H -1.1564 -0.6307 -2.0171 0
M  V30 39 H -1.9167 2.874 -1.0508 0
M  V30 40 H -2.584 1.2558 -1.1798 0
M  V30 41 H 0.5153 -1.3724 -3.4808 0
M  V30 42 H 1.6372 -0.0775 -3.0486 0
M  V30 43 H 0.2813 3.4749 -2.0052 0
M  V30 44 H 1.0785 2.344 -0.9256 0
M  V30 45 H 1.3867 2.2635 -2.6507 0
M  V30 46 H 0.7594 1.1853 -4.7517 0
M  V30 47 H -0.4822 -0.014 -5.0753 0
M  V30 48 H -1.7506 3.3082 -3.7192 0
M  V30 49 H -4.5306 0.1722 -4.1515 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 3 22 23
M  V30 23 1 7 8
M  V30 24 1 11 12
M  V30 25 1 15 16
M  V30 26 1 18 20
M  V30 27 1 3 24
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 7 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 23 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01357

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3

$$$$
DB00967
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.4595 4.6274 -3.4894 0
M  V30 2 C -0.9594 3.375 -2.4202 0
M  V30 3 C -0.9177 2.0561 -2.8731 0
M  V30 4 C -0.5862 3.6897 -1.1152 0
M  V30 5 C -0.5079 1.0311 -2.0092 0
M  V30 6 C -0.1791 2.6744 -0.2486 0
M  V30 7 C -0.1606 1.3426 -0.683 0
M  V30 8 C -0.3866 -0.3931 -2.492 0
M  V30 9 C 0.2779 0.2458 0.2123 0
M  V30 10 C 1.0776 -0.8431 -2.5823 0
M  V30 11 C 1.5736 -0.4367 -0.0574 0
M  V30 12 C -0.5546 -0.199 1.1948 0
M  V30 13 C 1.9205 -0.9268 -1.3249 0
M  V30 14 N 2.407 -0.5138 1.0168 0
M  V30 15 C -1.9263 0.3942 1.497 0
M  V30 16 C -0.2374 -1.3962 2.0866 0
M  V30 17 C 3.1881 -1.5228 -1.4512 0
M  V30 18 C 3.6096 -1.0963 0.8444 0
M  V30 19 C -2.3313 0.1673 2.9616 0
M  V30 20 C -1.5103 -2.1021 2.5784 0
M  V30 21 C 4.0419 -1.6134 -0.3586 0
M  V30 22 N -2.4254 -1.2475 3.3442 0
M  V30 23 H -1.1926 1.8308 -3.9003 0
M  V30 24 H -0.6055 4.719 -0.768 0
M  V30 25 H 0.1237 2.9213 0.7666 0
M  V30 26 H -0.8406 -0.481 -3.4872 0
M  V30 27 H -0.966 -1.0614 -1.8428 0
M  V30 28 H 1.6027 -0.1776 -3.2815 0
M  V30 29 H 1.0728 -1.8423 -3.0388 0
M  V30 30 H -2.6685 -0.0715 0.8363 0
M  V30 31 H -1.9575 1.4713 1.3144 0
M  V30 32 H 0.3421 -1.0527 2.9526 0
M  V30 33 H 0.3617 -2.1431 1.5549 0
M  V30 34 H 3.5162 -1.9142 -2.412 0
M  V30 35 H 4.2367 -1.1342 1.7301 0
M  V30 36 H -1.6063 0.6674 3.6169 0
M  V30 37 H -3.3022 0.6389 3.1495 0
M  V30 38 H -1.2349 -2.9648 3.1959 0
M  V30 39 H -2.0572 -2.5056 1.717 0
M  V30 40 H 5.021 -2.0696 -0.4476 0
M  V30 41 H -2.2167 -1.3274 4.3391 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 6 7
M  V30 23 2 11 13
M  V30 24 1 18 21
M  V30 25 1 20 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 8 26
M  V30 30 1 8 27
M  V30 31 1 10 28
M  V30 32 1 10 29
M  V30 33 1 15 30
M  V30 34 1 15 31
M  V30 35 1 16 32
M  V30 36 1 16 33
M  V30 37 1 17 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 19 37
M  V30 41 1 20 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 22 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00967

>  <SMILES>
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

$$$$
DB01498
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2047 -0.7869 -0.3934 0
M  V30 2 C -1.686 0.5225 -0.1167 0 CFG=1
M  V30 3 C -0.1094 0.5566 0.1424 0
M  V30 4 C -2.1577 1.4394 -1.2671 0
M  V30 5 C 0.3443 -0.303 1.3716 0
M  V30 6 C 0.2573 2.0476 0.5139 0
M  V30 7 C 0.67 0.0779 -1.1577 0
M  V30 8 C -3.6788 1.5004 -1.3707 0
M  V30 9 C 1.7028 -0.3005 1.7603 0
M  V30 10 C -0.5447 -1.0407 2.1734 0
M  V30 11 C -0.3536 2.6556 1.6337 0
M  V30 12 C 1.1997 2.8147 -0.1954 0
M  V30 13 C 0.2553 -1.2169 -1.9213 0 CFG=2
M  V30 14 C 2.1526 -1.0286 2.8651 0
M  V30 15 C -0.0936 -1.7731 3.2775 0
M  V30 16 C -0.0608 3.9706 2.0038 0
M  V30 17 C 1.4911 4.1322 0.1761 0
M  V30 18 N 0.1107 -2.399 -1.0497 0
M  V30 19 C 1.208 -1.4192 -3.1159 0
M  V30 20 C 1.2537 -1.7711 3.6206 0
M  V30 21 C 0.8585 4.711 1.2711 0
M  V30 22 C -0.701 -3.4517 -1.6768 0
M  V30 23 C 1.3854 -2.9778 -0.6137 0
M  V30 24 H -1.4803 -1.4362 -0.2659 0
M  V30 25 H -2.2087 0.846 0.7908 0
M  V30 26 H -1.777 1.0747 -2.2267 0
M  V30 27 H -1.7875 2.4602 -1.1328 0
M  V30 28 H 0.5687 0.8725 -1.9103 0
M  V30 29 H 1.7456 0.0239 -0.9456 0
M  V30 30 H -3.9732 2.1852 -2.1724 0
M  V30 31 H -4.1052 0.5184 -1.597 0
M  V30 32 H -4.1202 1.8628 -0.4369 0
M  V30 33 H 2.4324 0.2865 1.2065 0
M  V30 34 H -1.6118 -1.0664 1.9712 0
M  V30 35 H -1.0592 2.1003 2.249 0
M  V30 36 H 1.741 2.416 -1.0474 0
M  V30 37 H -0.7242 -1.0062 -2.3676 0
M  V30 38 H 3.2045 -1.0064 3.1364 0
M  V30 39 H -0.8039 -2.3413 3.8728 0
M  V30 40 H -0.5472 4.4099 2.8708 0
M  V30 41 H 2.2204 4.7049 -0.3913 0
M  V30 42 H 1.1792 -0.5447 -3.7758 0
M  V30 43 H 0.9212 -2.2852 -3.7201 0
M  V30 44 H 2.2463 -1.5515 -2.7946 0
M  V30 45 H 1.5989 -2.3371 4.4809 0
M  V30 46 H 1.0896 5.7329 1.5587 0
M  V30 47 H -0.216 -3.8938 -2.5533 0
M  V30 48 H -1.6784 -3.0645 -1.9847 0
M  V30 49 H -0.8989 -4.2539 -0.9567 0
M  V30 50 H 1.9044 -3.5037 -1.4231 0
M  V30 51 H 2.0681 -2.2212 -0.2207 0
M  V30 52 H 1.2114 -3.696 0.1953 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 15 20
M  V30 24 1 17 21
M  V30 25 1 1 24
M  V30 26 1 2 25
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 8 31
M  V30 33 1 8 32
M  V30 34 1 9 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 13 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 17 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01498

>  <SMILES>
CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01058
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1603 -3.5315 0.7215 0
M  V30 2 C -0.2688 -2.4028 0.2371 0
M  V30 3 N -1.2994 -2.0593 -0.6244 0
M  V30 4 C 0.7445 -1.3145 0.6186 0
M  V30 5 C -1.462 -0.6769 -1.133 0 CFG=2
M  V30 6 C -2.2461 -3.0961 -1.0292 0
M  V30 7 N 0.7071 -0.0469 -0.1058 0
M  V30 8 C -2.4082 -0.5835 -2.3328 0
M  V30 9 C -0.0763 -0.0325 -1.3424 0
M  V30 10 C -3.6268 -2.55 -1.364 0
M  V30 11 C 1.4999 1.0508 0.2015 0
M  V30 12 C -3.4908 -1.485 -2.4175 0
M  V30 13 C -2.3086 0.4168 -3.3132 0
M  V30 14 O 1.5295 2.0451 -0.5262 0
M  V30 15 C 2.3029 1.0159 1.5056 0
M  V30 16 C -4.4334 -1.3821 -3.449 0
M  V30 17 C -3.2425 0.5046 -4.3501 0
M  V30 18 C 1.4223 1.5092 2.6625 0
M  V30 19 C 3.5664 1.8837 1.3935 0
M  V30 20 C -4.3035 -0.3919 -4.4173 0
M  V30 21 C 2.1939 1.5445 3.9796 0
M  V30 22 C 4.3439 1.9114 2.7073 0
M  V30 23 C 3.4674 2.3771 3.8661 0
M  V30 24 H 1.744 -1.7385 0.4672 0
M  V30 25 H 0.615 -1.1166 1.6864 0
M  V30 26 H -1.9587 -0.1342 -0.3153 0
M  V30 27 H -1.8075 -3.5913 -1.9051 0
M  V30 28 H -2.3328 -3.8546 -0.2435 0
M  V30 29 H 0.4993 -0.5801 -2.0991 0
M  V30 30 H -0.1755 0.9998 -1.6863 0
M  V30 31 H -4.0981 -2.1123 -0.476 0
M  V30 32 H -4.2635 -3.3693 -1.716 0
M  V30 33 H -1.5176 1.1613 -3.2954 0
M  V30 34 H 2.6325 -0.0084 1.7083 0
M  V30 35 H -5.2701 -2.0745 -3.5043 0
M  V30 36 H -3.1453 1.2854 -5.1008 0
M  V30 37 H 0.5386 0.8721 2.7781 0
M  V30 38 H 1.0426 2.5146 2.4371 0
M  V30 39 H 3.3017 2.9117 1.1139 0
M  V30 40 H 4.2109 1.5001 0.5934 0
M  V30 41 H -5.0318 -0.3152 -5.2202 0
M  V30 42 H 2.4521 0.5209 4.2774 0
M  V30 43 H 1.5553 1.9553 4.7698 0
M  V30 44 H 5.2094 2.5764 2.6097 0
M  V30 45 H 4.7334 0.909 2.9228 0
M  V30 46 H 4.032 2.3179 4.8033 0
M  V30 47 H 3.2008 3.4312 3.7199 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 24 1 10 12
M  V30 25 1 17 20
M  V30 26 1 22 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 13 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 23 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01058

>  <SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1

$$$$
DB01544
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.0264 -0.324 -0.9723 0
M  V30 2 C -1.2962 -1.2142 -1.6605 0
M  V30 3 C 0.0956 -1.2516 -1.5425 0
M  V30 4 C -1.9642 -2.0939 -2.5099 0
M  V30 5 C 0.8374 -0.3161 -0.6432 0
M  V30 6 C 0.8201 -2.1689 -2.3154 0
M  V30 7 C -1.239 -3.0171 -3.2624 0
M  V30 8 N 2.0035 0.0827 -1.033 0
M  V30 9 C 0.2195 0.0892 0.6524 0
M  V30 10 C 0.1524 -3.0518 -3.1682 0
M  V30 11 C 2.7292 1.0515 -0.2052 0
M  V30 12 C 0.1941 1.4336 1.0692 0
M  V30 13 C -0.3137 -0.9215 1.4714 0
M  V30 14 C 2.0245 2.4016 -0.293 0
M  V30 15 N 0.7609 2.4841 0.2967 0
M  V30 16 C -0.4013 1.7469 2.3038 0
M  V30 17 C -0.9069 -0.583 2.6926 0
M  V30 18 O 2.5638 3.3669 -0.8396 0
M  V30 19 C 0.0253 3.7327 0.168 0
M  V30 20 C -0.9552 0.7494 3.1122 0
M  V30 21 N -1.4776 -1.6362 3.5421 0 CHG=1
M  V30 22 O -1.4211 -2.802 3.1274 0
M  V30 23 O -1.9799 -1.2952 4.6219 0 CHG=-1
M  V30 24 H -3.0465 -2.0486 -2.5861 0
M  V30 25 H 1.9065 -2.1979 -2.2572 0
M  V30 26 H -1.7563 -3.7026 -3.9298 0
M  V30 27 H 0.7211 -3.7625 -3.7639 0
M  V30 28 H 2.8439 0.7251 0.8341 0
M  V30 29 H 3.7394 1.1669 -0.6127 0
M  V30 30 H -0.2599 -1.9619 1.1559 0
M  V30 31 H -0.4251 2.7738 2.6639 0
M  V30 32 H 0.2862 4.2393 -0.7664 0
M  V30 33 H -1.0529 3.5441 0.1645 0
M  V30 34 H 0.2919 4.3899 1.0016 0
M  V30 35 H -1.4072 1.0286 4.0627 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 7 10
M  V30 24 1 14 15
M  V30 25 1 17 20
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 13 30
M  V30 33 1 16 31
M  V30 34 1 19 32
M  V30 35 1 19 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01544

>  <SMILES>
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F

$$$$
DB01466
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5656 0.2423 -2.1831 0
M  V30 2 C -1.031 -0.0948 -0.9325 0
M  V30 3 C 0.8051 0.7176 -1.9343 0 CFG=2
M  V30 4 C -2.3543 -0.2713 -0.5682 0
M  V30 5 C -0.0097 -0.1696 -0.0072 0
M  V30 6 C 1.3244 -2.0E-4 -0.6711 0 CFG=2
M  V30 7 C 0.8298 2.2761 -1.863 0 CFG=1
M  V30 8 O -3.2749 -0.1801 -1.5687 0
M  V30 9 C -2.6129 -0.4789 0.7937 0
M  V30 10 C -0.2441 -0.3009 1.347 0
M  V30 11 C 2.2536 0.7798 0.2733 0 CFG=1
M  V30 12 C 1.8904 -1.4119 -0.9637 0
M  V30 13 O -0.4024 2.8588 -2.2866 0
M  V30 14 C 1.1855 2.8811 -0.5352 0
M  V30 15 C -4.6391 -0.4748 -1.2795 0
M  V30 16 C -1.5691 -0.4721 1.7473 0
M  V30 17 C 0.9006 -0.0901 2.2986 0
M  V30 18 C 1.8355 2.2211 0.4357 0
M  V30 19 C 2.3075 -0.0674 1.5984 0 CFG=1
M  V30 20 C 3.0797 -1.7672 -0.0653 0
M  V30 21 C -5.3799 0.7781 -0.8457 0
M  V30 22 N 2.935 -1.3938 1.3414 0
M  V30 23 C 2.489 -2.5011 2.1722 0
M  V30 24 H 1.3913 0.4249 -2.8143 0
M  V30 25 H 1.5892 2.63 -2.5715 0
M  V30 26 H -3.625 -0.6004 1.1658 0
M  V30 27 H 3.2668 0.8336 -0.1501 0
M  V30 28 H 1.1223 -2.1899 -0.8602 0
M  V30 29 H 2.2432 -1.4694 -2.0012 0
M  V30 30 H -1.052 2.1294 -2.3304 0
M  V30 31 H 0.9329 3.9296 -0.395 0
M  V30 32 H -4.7508 -1.296 -0.5629 0
M  V30 33 H -5.0839 -0.8316 -2.2155 0
M  V30 34 H -1.8142 -0.5689 2.8028 0
M  V30 35 H 0.8547 -0.8161 3.1157 0
M  V30 36 H 0.7494 0.8907 2.7702 0
M  V30 37 H 2.1113 2.7424 1.349 0
M  V30 38 H 2.9864 0.4392 2.2978 0
M  V30 39 H 3.9719 -1.258 -0.4533 0
M  V30 40 H 3.3127 -2.834 -0.1782 0
M  V30 41 H -6.4419 0.5658 -0.6928 0
M  V30 42 H -4.969 1.1853 0.0829 0
M  V30 43 H -5.2836 1.5618 -1.6046 0
M  V30 44 H 3.1441 -3.3701 2.0406 0
M  V30 45 H 2.5516 -2.2441 3.2351 0
M  V30 46 H 1.4672 -2.8148 1.9344 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 15 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 5 6
M  V30 24 1 10 16
M  V30 25 2 14 18
M  V30 26 1 17 19
M  V30 27 1 20 22
M  V30 28 1 3 24
M  V30 29 1 7 25
M  V30 30 1 9 26
M  V30 31 1 11 27
M  V30 32 1 12 28
M  V30 33 1 12 29
M  V30 34 1 13 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 17 36
M  V30 41 1 18 37
M  V30 42 1 19 38
M  V30 43 1 20 39
M  V30 44 1 20 40
M  V30 45 1 21 41
M  V30 46 1 21 42
M  V30 47 1 21 43
M  V30 48 1 23 44
M  V30 49 1 23 45
M  V30 50 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01466

>  <SMILES>
[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

$$$$
DB01219
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.7657 2.9866 -3.6333 0
M  V30 2 N -4.031 2.2792 -4.3368 0 CHG=1
M  V30 3 O -4.1551 2.1386 -5.5622 0 CHG=-1
M  V30 4 C -2.9374 1.557 -3.6752 0
M  V30 5 C -2.0828 0.7463 -4.4311 0
M  V30 6 C -2.7551 1.6824 -2.2947 0
M  V30 7 C -1.0408 0.0589 -3.7967 0
M  V30 8 C -1.7097 0.9899 -1.6731 0
M  V30 9 C -0.8384 0.1697 -2.4112 0
M  V30 10 C 0.2522 -0.5519 -1.7585 0
M  V30 11 O 0.3644 -0.3779 -0.4088 0
M  V30 12 C 1.247 -1.4085 -2.1881 0
M  V30 13 C 1.4243 -1.1173 0.0286 0
M  V30 14 C 1.9992 -1.7715 -1.0417 0
M  V30 15 C 1.7589 -1.1068 1.4273 0
M  V30 16 N 1.0766 -0.4116 2.2786 0
M  V30 17 N 1.4288 -0.4299 3.5989 0
M  V30 18 C 0.7059 0.3149 4.5439 0
M  V30 19 C 2.5135 -1.1547 4.2111 0
M  V30 20 O -0.2637 1.0346 4.3666 0
M  V30 21 N 1.2808 0.1033 5.7597 0
M  V30 22 C 2.3385 -0.7387 5.658 0
M  V30 23 O 3.0412 -1.105 6.5881 0
M  V30 24 H -2.2109 0.6378 -5.5063 0
M  V30 25 H -3.4078 2.3073 -1.6882 0
M  V30 26 H -0.3891 -0.5652 -4.4039 0
M  V30 27 H -1.581 1.0984 -0.5956 0
M  V30 28 H 1.4151 -1.7359 -3.2043 0
M  V30 29 H 2.8556 -2.4303 -1.0054 0
M  V30 30 H 2.6249 -1.7235 1.7197 0
M  V30 31 H 3.4732 -0.8072 3.8233 0
M  V30 32 H 2.3663 -2.2309 4.0988 0
M  V30 33 H 0.9506 0.5247 6.6106 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 8 9
M  V30 24 2 13 14
M  V30 25 1 21 22
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 8 27
M  V30 30 1 12 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 19 31
M  V30 34 1 19 32
M  V30 35 1 21 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01219

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O

$$$$
DB01186
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.4194 0.0805 -3.55 0
M  V30 2 C -1.4834 0.9316 -2.2298 0
M  V30 3 C -4.0758 0.6731 -3.1303 0
M  V30 4 C 0.016 0.5874 -2.2797 0 CFG=1
M  V30 5 C 0.856 1.5971 -1.4755 0
M  V30 6 C 0.3023 -0.8622 -1.8388 0
M  V30 7 N 0.755 1.5115 -0.0153 0
M  V30 8 C 1.1118 -0.9623 -0.5341 0 CFG=1
M  V30 9 C 0.5924 0.1275 0.4968 0 CFG=1
M  V30 10 C -0.192 2.4617 0.5825 0
M  V30 11 C 1.0838 -2.3596 0.0637 0
M  V30 12 C 1.2862 0.0053 1.9071 0
M  V30 13 C 0.3697 3.8892 0.6006 0
M  V30 14 C 1.1686 -2.4555 1.4575 0
M  V30 15 C 1.0462 -3.5711 -0.6396 0
M  V30 16 C 1.2571 -1.4049 2.3918 0
M  V30 17 C -0.5899 4.8508 1.2869 0
M  V30 18 C 1.1777 -3.6632 2.1272 0
M  V30 19 C 1.0537 -4.8 0.0389 0
M  V30 20 C 1.3132 -1.9822 3.6391 0
M  V30 21 N 1.2613 -3.3511 3.467 0
M  V30 22 C 1.1144 -4.8754 1.4402 0
M  V30 23 H -1.6254 2.0078 -2.3748 0
M  V30 24 H -1.9152 0.6511 -1.2641 0
M  V30 25 H -4.7973 0.2578 -3.8388 0
M  V30 26 H -4.1168 1.7638 -3.1914 0
M  V30 27 H -4.3519 0.3498 -2.1233 0
M  V30 28 H 0.3429 0.6868 -3.3249 0
M  V30 29 H 1.9117 1.4314 -1.7309 0
M  V30 30 H 0.6496 2.6104 -1.8388 0
M  V30 31 H -0.6351 -1.4229 -1.7352 0
M  V30 32 H 0.8602 -1.3653 -2.6398 0
M  V30 33 H 2.1672 -0.7482 -0.7572 0
M  V30 34 H -0.4807 -0.0754 0.6406 0
M  V30 35 H -0.4025 2.1877 1.6229 0
M  V30 36 H -1.1576 2.44 0.0664 0
M  V30 37 H 0.7904 0.6504 2.6405 0
M  V30 38 H 2.3315 0.3314 1.8326 0
M  V30 39 H 1.3292 3.9041 1.1317 0
M  V30 40 H 0.5564 4.2536 -0.4147 0
M  V30 41 H 1.0104 -3.5755 -1.7261 0
M  V30 42 H -0.1728 5.8627 1.2927 0
M  V30 43 H -1.552 4.8825 0.7656 0
M  V30 44 H -0.7701 4.5525 2.3247 0
M  V30 45 H 1.0156 -5.722 -0.5379 0
M  V30 46 H 1.3901 -1.5544 4.6295 0
M  V30 47 H 1.2905 -4.0313 4.2133 0
M  V30 48 H 1.1225 -5.8301 1.9532 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 8 9
M  V30 23 1 14 16
M  V30 24 1 19 22
M  V30 25 1 20 21
M  V30 26 1 2 23
M  V30 27 1 2 24
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 12 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 13 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01186

>  <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC

$$$$
DB01242
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.5586 1.9162 5.5968 0
M  V30 2 C 0.4628 2.0925 3.8875 0
M  V30 3 C 0.7123 0.997 3.0629 0
M  V30 4 C 0.1357 3.326 3.3383 0
M  V30 5 C 0.6381 1.112 1.6627 0
M  V30 6 C 0.0683 3.4622 1.9532 0
M  V30 7 N 0.869 -0.0245 0.8535 0
M  V30 8 C 0.323 2.3634 1.1138 0
M  V30 9 C 1.7708 -0.1514 -0.2317 0
M  V30 10 C -0.0969 -1.1243 1.097 0
M  V30 11 C 0.2665 2.5308 -0.3777 0
M  V30 12 C 2.1657 0.9175 -1.0671 0
M  V30 13 C 2.3686 -1.4104 -0.4834 0
M  V30 14 C -1.1243 -1.2219 -0.0404 0
M  V30 15 C 1.6519 2.3394 -0.9785 0
M  V30 16 C 3.1263 0.6946 -2.0851 0
M  V30 17 C 3.3 -1.6179 -1.5047 0
M  V30 18 C -2.123 -2.3537 0.2347 0
M  V30 19 C 3.6819 -0.5599 -2.3082 0
M  V30 20 N -3.173 -2.5695 -0.7702 0
M  V30 21 C -2.6416 -2.9691 -2.0705 0
M  V30 22 C -4.0741 -1.4277 -0.9035 0
M  V30 23 H 0.9863 0.0446 3.5091 0
M  V30 24 H -0.0595 4.1825 3.9774 0
M  V30 25 H -0.1783 4.4333 1.5293 0
M  V30 26 H -0.6512 -0.971 2.0329 0
M  V30 27 H 0.4158 -2.0812 1.2398 0
M  V30 28 H -0.4667 1.841 -0.8122 0
M  V30 29 H -0.0851 3.5416 -0.6207 0
M  V30 30 H 2.1504 -2.264 0.1511 0
M  V30 31 H -0.6111 -1.3973 -0.9916 0
M  V30 32 H -1.6495 -0.2643 -0.1295 0
M  V30 33 H 1.6034 2.7448 -1.9986 0
M  V30 34 H 2.3946 2.9389 -0.4351 0
M  V30 35 H 3.4443 1.52 -2.7205 0
M  V30 36 H 3.7358 -2.6023 -1.6509 0
M  V30 37 H -1.5707 -3.2943 0.361 0
M  V30 38 H -2.6076 -2.1767 1.2041 0
M  V30 39 H 4.4139 -0.7032 -3.0976 0
M  V30 40 H -1.9797 -3.8363 -1.9698 0
M  V30 41 H -2.0873 -2.1648 -2.5661 0
M  V30 42 H -3.4573 -3.2748 -2.7356 0
M  V30 43 H -3.5842 -0.5516 -1.3419 0
M  V30 44 H -4.4874 -1.143 0.0705 0
M  V30 45 H -4.9272 -1.6899 -1.5395 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 6 8
M  V30 23 1 12 15
M  V30 24 1 17 19
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 14 32
M  V30 35 1 15 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01242

>  <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

$$$$
DB01568
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.196 -0.7316 0.9755 0
M  V30 2 C 0.9658 -0.4873 1.5398 0
M  V30 3 C 1.9369 -0.7365 -0.4737 0 CFG=2
M  V30 4 C 0.6054 -0.7041 2.8574 0
M  V30 5 C 0.0496 -0.048 0.6075 0
M  V30 6 C 0.6947 0.1469 -0.7234 0 CFG=2
M  V30 7 C 1.8168 -2.2019 -0.9892 0 CFG=1
M  V30 8 O 1.5915 -1.1267 3.6994 0
M  V30 9 C -0.7413 -0.4973 3.1904 0
M  V30 10 C -1.2952 0.0883 0.8891 0
M  V30 11 C -0.285 -0.2957 -1.8189 0 CFG=1
M  V30 12 C 1.0586 1.6355 -0.9117 0
M  V30 13 O 2.2946 -3.1485 -0.0367 0
M  V30 14 C 0.4483 -2.6399 -1.427 0
M  V30 15 C 1.2295 -1.3378 5.0574 0
M  V30 16 C -1.6886 -0.1229 2.2102 0
M  V30 17 C -2.257 0.3438 -0.2428 0
M  V30 18 C -0.5133 -1.7877 -1.8146 0
M  V30 19 C -1.5717 0.5631 -1.6348 0 CFG=1
M  V30 20 C -0.1684 2.5493 -0.9719 0
M  V30 21 N -1.2659 2.057 -1.8998 0 CHG=1 CFG=2
M  V30 22 O -2.4052 2.8052 -1.6824 0 CHG=-1
M  V30 23 C -0.8791 2.2984 -3.3364 0
M  V30 24 H 2.8256 -0.2923 -0.9399 0
M  V30 25 H 2.4638 -2.3026 -1.8695 0
M  V30 26 H -1.1038 -0.6527 4.2021 0
M  V30 27 H 0.1538 -0.0864 -2.801 0
M  V30 28 H 1.713 1.9884 -0.1039 0
M  V30 29 H 1.6357 1.744 -1.8384 0
M  V30 30 H 2.3233 -2.686 0.8246 0
M  V30 31 H 0.2674 -3.7118 -1.4685 0
M  V30 32 H 0.8716 -0.412 5.5201 0
M  V30 33 H 2.127 -1.6543 5.5976 0
M  V30 34 H 0.4873 -2.1378 5.1479 0
M  V30 35 H -2.7349 -0.0216 2.492 0
M  V30 36 H -2.9087 1.1819 0.0238 0
M  V30 37 H -2.8955 -0.5455 -0.3258 0
M  V30 38 H -1.4642 -2.1776 -2.1711 0
M  V30 39 H -2.3093 0.3144 -2.4099 0
M  V30 40 H 0.1041 3.5536 -1.3168 0
M  V30 41 H -0.6317 2.6619 0.0146 0
M  V30 42 H -0.8368 3.382 -3.4847 0
M  V30 43 H -1.6581 1.8628 -3.9675 0
M  V30 44 H 0.0947 1.8561 -3.5418 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 5 6
M  V30 24 1 10 16
M  V30 25 2 14 18
M  V30 26 1 17 19
M  V30 27 1 20 21
M  V30 28 1 3 24
M  V30 29 1 7 25
M  V30 30 1 9 26
M  V30 31 1 11 27
M  V30 32 1 12 28
M  V30 33 1 12 29
M  V30 34 1 13 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 15 34
M  V30 39 1 16 35
M  V30 40 1 17 36
M  V30 41 1 17 37
M  V30 42 1 18 38
M  V30 43 1 19 39
M  V30 44 1 20 40
M  V30 45 1 20 41
M  V30 46 1 23 42
M  V30 47 1 23 43
M  V30 48 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 6 7 11 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01568

>  <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N@+](C)([O-])[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

$$$$
DB01425
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3175 3.0997 1.1913 0
M  V30 2 C -0.5147 1.9885 0.71 0
M  V30 3 N 0.4794 1.0598 0.5462 0
M  V30 4 C -1.8838 1.6108 0.243 0
M  V30 5 C 1.8514 1.2847 0.9579 0
M  V30 6 C -2.3269 0.2508 0.1535 0
M  V30 7 C -2.7264 2.6964 -0.0977 0
M  V30 8 C 2.8412 0.4511 0.1228 0 CFG=1
M  V30 9 O -1.4826 -0.7825 0.5048 0
M  V30 10 C -3.5965 -0.1349 -0.329 0
M  V30 11 C -4.0017 2.3356 -0.5609 0
M  V30 12 N 2.4142 -0.9558 -0.067 0
M  V30 13 C 2.9786 0.9942 -1.3083 0
M  V30 14 C -1.7178 -1.1669 1.8634 0
M  V30 15 C -4.4299 0.9377 -0.6781 0
M  V30 16 N -5.0144 3.1183 -0.9657 0
M  V30 17 C 3.1158 -1.4005 -1.2775 0
M  V30 18 C 2.7238 -1.7959 1.0923 0
M  V30 19 C 2.9146 -0.2263 -2.2143 0
M  V30 20 N -5.6865 0.9204 -1.1504 0
M  V30 21 N -5.9535 2.2239 -1.2928 0
M  V30 22 C 2.0366 -3.1373 1.1177 0
M  V30 23 C 1.0237 -3.5516 0.3431 0
M  V30 24 H 0.2631 0.1319 0.1859 0
M  V30 25 H 2.0893 2.352 0.889 0
M  V30 26 H 1.9089 1.0013 2.0145 0
M  V30 27 H -2.4153 3.7312 -0.0225 0
M  V30 28 H 3.8319 0.4953 0.5967 0
M  V30 29 H -3.9067 -1.1665 -0.4194 0
M  V30 30 H 3.9435 1.5016 -1.4234 0
M  V30 31 H 2.1951 1.7092 -1.582 0
M  V30 32 H -1.6236 -0.3136 2.5442 0
M  V30 33 H -0.9601 -1.905 2.14 0
M  V30 34 H -2.7027 -1.6335 1.9715 0
M  V30 35 H 2.6972 -2.3172 -1.7026 0
M  V30 36 H 4.1872 -1.5547 -1.0955 0
M  V30 37 H 2.4145 -1.2868 2.0136 0
M  V30 38 H 3.8069 -1.9526 1.1774 0
M  V30 39 H 1.9267 -0.2828 -2.6881 0
M  V30 40 H 3.6675 -0.192 -3.0073 0
M  V30 41 H -6.8575 2.5307 -1.6443 0
M  V30 42 H 2.4143 -3.827 1.8703 0
M  V30 43 H 0.5833 -2.9063 -0.4112 0
M  V30 44 H 0.6036 -4.5453 0.4577 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 11 15
M  V30 24 1 17 19
M  V30 25 1 20 21
M  V30 26 1 3 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01425

>  <SMILES>
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

$$$$
DB01252
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1472 -2.2268 -1.9084 0
M  V30 2 C -2.6435 -2.2681 -0.7941 0
M  V30 3 O -3.9292 -2.6346 -0.6282 0
M  V30 4 C -1.9427 -1.9971 0.5161 0 CFG=1
M  V30 5 C -1.3901 -3.3365 1.0245 0
M  V30 6 C -0.8381 -0.953 0.2969 0
M  V30 7 C -0.7822 -3.2617 2.4049 0
M  V30 8 C -1.4045 0.4037 -0.0922 0
M  V30 9 C 0.595 -3.4471 2.5869 0
M  V30 10 C -1.5868 -3.0071 3.5242 0
M  V30 11 O -2.6124 0.6368 -0.066 0
M  V30 12 N -0.4835 1.3608 -0.4551 0
M  V30 13 C 1.1567 -3.3708 3.8626 0
M  V30 14 C -1.0229 -2.9306 4.7986 0
M  V30 15 C 0.9649 1.2135 -0.5009 0
M  V30 16 C -0.8997 2.6923 -0.8687 0
M  V30 17 C 0.3481 -3.1112 4.9676 0
M  V30 18 C 1.4804 2.6404 -0.7047 0 CFG=2
M  V30 19 C 0.3487 3.3034 -1.5084 0 CFG=1
M  V30 20 C 2.8579 2.738 -1.3531 0
M  V30 21 C 0.4137 2.9936 -3.0112 0
M  V30 22 C 2.8572 2.4331 -2.8478 0
M  V30 23 C 1.8021 3.2515 -3.5835 0
M  V30 24 H -4.2717 -2.7254 -1.5417 0
M  V30 25 H -2.6822 -1.5924 1.2193 0
M  V30 26 H -2.1895 -4.0899 1.0511 0
M  V30 27 H -0.6517 -3.7281 0.3117 0
M  V30 28 H -0.2686 -0.8063 1.2214 0
M  V30 29 H -0.1432 -1.2885 -0.4815 0
M  V30 30 H 1.2413 -3.6528 1.7367 0
M  V30 31 H -2.6602 -2.868 3.4109 0
M  V30 32 H 2.2256 -3.5164 3.9949 0
M  V30 33 H -1.6553 -2.7315 5.6601 0
M  V30 34 H 1.2093 0.5465 -1.3338 0
M  V30 35 H 1.3365 0.7675 0.4264 0
M  V30 36 H -1.1867 3.2397 0.0366 0
M  V30 37 H -1.7652 2.6458 -1.5373 0
M  V30 38 H 0.7857 -3.0531 5.9607 0
M  V30 39 H 1.5299 3.1203 0.2834 0
M  V30 40 H 0.362 4.3916 -1.3745 0
M  V30 41 H 3.2326 3.7603 -1.2129 0
M  V30 42 H 3.5641 2.0744 -0.8405 0
M  V30 43 H -0.3229 3.6089 -3.5418 0
M  V30 44 H 0.138 1.949 -3.2049 0
M  V30 45 H 3.8471 2.6516 -3.2647 0
M  V30 46 H 2.6758 1.3644 -3.0116 0
M  V30 47 H 1.8141 2.9934 -4.6484 0
M  V30 48 H 2.0413 4.3193 -3.5089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 14 17
M  V30 24 1 18 19
M  V30 25 1 22 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 21 44
M  V30 47 1 22 45
M  V30 48 1 22 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01252

>  <SMILES>
[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O

$$$$
DB01068
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.2132 1.557 -0.2457 0
M  V30 2 C -0.8571 1.8592 -1.2725 0
M  V30 3 C 0.4483 1.4633 -0.9516 0
M  V30 4 C -1.0948 2.5642 -2.4574 0
M  V30 5 C 0.7938 0.6908 0.2794 0
M  V30 6 C 1.5086 1.8094 -1.8034 0
M  V30 7 C -0.0384 2.8853 -3.3121 0
M  V30 8 N 1.7245 1.1845 1.0246 0
M  V30 9 C 0.0757 -0.5929 0.5419 0
M  V30 10 C 1.2631 2.5136 -2.9825 0
M  V30 11 C 2.1215 0.4854 2.2455 0
M  V30 12 C -0.3851 -0.9374 1.8247 0
M  V30 13 C -0.1868 -1.4434 -0.5457 0
M  V30 14 C 0.9939 0.5322 3.2622 0
M  V30 15 N -0.1472 -0.1698 2.9719 0
M  V30 16 C -1.1544 -2.0966 1.9972 0
M  V30 17 C -0.9396 -2.6088 -0.3521 0
M  V30 18 O 1.0896 1.1159 4.3419 0
M  V30 19 C -1.4321 -2.9353 0.9153 0
M  V30 20 N -1.2222 -3.4902 -1.4924 0 CHG=1
M  V30 21 O -0.7891 -3.1496 -2.6017 0
M  V30 22 O -1.8743 -4.5206 -1.2755 0 CHG=-1
M  V30 23 H -2.103 2.8794 -2.7172 0
M  V30 24 H 2.5292 1.5321 -1.5464 0
M  V30 25 H -0.2301 3.4387 -4.2288 0
M  V30 26 H 2.0887 2.7776 -3.6394 0
M  V30 27 H 2.4272 -0.5486 2.0509 0
M  V30 28 H 2.9884 0.999 2.6748 0
M  V30 29 H 0.1892 -1.1947 -1.5364 0
M  V30 30 H -0.8277 -0.1691 3.7222 0
M  V30 31 H -1.5319 -2.3678 2.9819 0
M  V30 32 H -2.0247 -3.8339 1.0796 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 7 10
M  V30 23 1 14 15
M  V30 24 1 17 19
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 31 1 13 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 19 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01068

>  <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

$$$$
DB01239
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.3695 -1.1434 -4.3337 0
M  V30 2 C -1.4287 -0.0192 -3.4328 0
M  V30 3 C -0.5727 -0.4782 -2.4329 0
M  V30 4 C -1.5297 1.3413 -3.7072 0
M  V30 5 C 0.1816 0.4299 -1.6735 0
M  V30 6 C -0.7454 2.2494 -2.9939 0
M  V30 7 C 0.1302 1.8 -1.995 0
M  V30 8 C 1.0822 -0.0205 -0.5824 0
M  V30 9 S 1.1896 3.0126 -1.2088 0
M  V30 10 C 2.4241 0.6084 -0.4281 0
M  V30 11 C 0.6722 -0.8466 0.4091 0
M  V30 12 C 2.5568 1.9915 -0.6569 0
M  V30 13 C 3.5597 -0.1368 -0.0688 0
M  V30 14 C -0.685 -1.4678 0.6482 0
M  V30 15 C 3.7993 2.6117 -0.4641 0
M  V30 16 C 4.7957 0.4885 0.1053 0
M  V30 17 C -1.2011 -1.1553 2.0678 0
M  V30 18 C 4.9133 1.8629 -0.0826 0
M  V30 19 N -2.4376 -1.8819 2.4171 0
M  V30 20 C -3.5843 -1.4255 1.6277 0
M  V30 21 C -2.7272 -1.7128 3.8444 0
M  V30 22 H -0.495 -1.5461 -2.2436 0
M  V30 23 H -2.1982 1.7002 -4.4854 0
M  V30 24 H -0.8053 3.3077 -3.2394 0
M  V30 25 H 1.3759 -1.0857 1.2077 0
M  V30 26 H 3.4915 -1.2127 0.0748 0
M  V30 27 H -0.5902 -2.553 0.5217 0
M  V30 28 H -1.42 -1.1152 -0.0765 0
M  V30 29 H 3.9115 3.6817 -0.6249 0
M  V30 30 H 5.666 -0.0984 0.3884 0
M  V30 31 H -0.4162 -1.4476 2.7789 0
M  V30 32 H -1.3416 -0.0716 2.1827 0
M  V30 33 H 5.8744 2.3518 0.0559 0
M  V30 34 H -3.4537 -1.6571 0.5662 0
M  V30 35 H -3.7561 -0.3481 1.7323 0
M  V30 36 H -4.4967 -1.9485 1.9376 0
M  V30 37 H -2.8894 -0.6621 4.1119 0
M  V30 38 H -1.9042 -2.1021 4.4543 0
M  V30 39 H -3.6192 -2.2833 4.1274 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 2 10 12
M  V30 23 1 16 18
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 11 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01239

>  <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2SC2=CC=C(Cl)C=C12

$$$$
DB01558
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.0215 -0.4098 -2.3786 0
M  V30 2 C 2.4242 0.4622 -1.8674 0
M  V30 3 C 1.7262 0.0242 -0.7437 0
M  V30 4 C 1.9508 1.532 -2.6211 0
M  V30 5 C 0.5304 0.6565 -0.3654 0
M  V30 6 C 0.7791 2.1846 -2.2337 0
M  V30 7 C -0.2404 0.1127 0.7976 0
M  V30 8 C 0.0792 1.7707 -1.0926 0
M  V30 9 N -0.7388 0.8455 1.7426 0
M  V30 10 C -0.474 -1.3747 0.8694 0
M  V30 11 N -1.0491 2.5246 -0.7416 0
M  V30 12 C -0.593 2.2994 1.6768 0
M  V30 13 N -0.2436 -2.0887 -0.2613 0
M  V30 14 C -0.9393 -1.9501 2.0482 0
M  V30 15 C -1.4376 2.8443 0.5346 0
M  V30 16 C -0.4787 -3.4177 -0.2042 0
M  V30 17 C -1.1681 -3.3231 2.0739 0
M  V30 18 O -2.4044 3.5858 0.7116 0
M  V30 19 C -0.9338 -4.0735 0.9278 0
M  V30 20 H 2.1031 -0.8212 -0.1733 0
M  V30 21 H 2.4892 1.8723 -3.5021 0
M  V30 22 H 0.4345 3.0357 -2.817 0
M  V30 23 H -1.5922 2.9768 -1.4662 0
M  V30 24 H 0.4521 2.6128 1.5775 0
M  V30 25 H -0.9673 2.73 2.612 0
M  V30 26 H -1.1258 -1.3446 2.9295 0
M  V30 27 H -0.2865 -3.962 -1.1249 0
M  V30 28 H -1.5323 -3.7995 2.9801 0
M  V30 29 H -1.1068 -5.1441 0.9154 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 6 8
M  V30 20 1 12 15
M  V30 21 1 17 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 16 27
M  V30 30 1 17 28
M  V30 31 1 19 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01558

>  <SMILES>
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1

$$$$
DB01564
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.6215 1.4432 -0.9619 0
M  V30 2 C 4.6199 0.8647 -0.5489 0
M  V30 3 C 3.8115 1.4798 0.5302 0
M  V30 4 C 4.1068 -0.4101 -1.1671 0
M  V30 5 C 2.7429 0.8472 1.0471 0
M  V30 6 C 3.4782 -1.2772 -0.0898 0
M  V30 7 C 2.3254 -0.5765 0.6881 0 CFG=2
M  V30 8 C 1.7774 1.587 1.9274 0
M  V30 9 C 1.0005 -0.4136 -0.1356 0 CFG=2
M  V30 10 C 2.1091 -1.4353 1.96 0
M  V30 11 C 0.4082 1.7326 1.2248 0 CFG=1
M  V30 12 C -0.1276 0.3704 0.6635 0 CFG=1
M  V30 13 C 0.4819 -1.7492 -0.7247 0
M  V30 14 C -0.5347 2.4 2.2357 0
M  V30 15 C -1.3485 0.5055 -0.2851 0 CFG=1
M  V30 16 C -0.7978 -1.5841 -1.5523 0
M  V30 17 C -1.8984 -0.8638 -0.7639 0 CFG=2
M  V30 18 C -2.614 1.2312 0.1717 0
M  V30 19 C -3.1457 -0.4222 -1.5905 0 CFG=2
M  V30 20 C -2.3543 -1.7832 0.4087 0
M  V30 21 C -3.7488 0.7067 -0.7261 0
M  V30 22 O -4.0802 -1.4913 -1.7163 0
M  V30 23 C -2.8559 0.0808 -3.0108 0
M  V30 24 H 4.0792 2.4985 0.7884 0
M  V30 25 H 4.9523 -0.9441 -1.6143 0
M  V30 26 H 3.3961 -0.1627 -1.9615 0
M  V30 27 H 3.1535 -2.2289 -0.5217 0
M  V30 28 H 4.2755 -1.5434 0.6209 0
M  V30 29 H 2.164 2.5867 2.1675 0
M  V30 30 H 1.6725 1.0735 2.8901 0
M  V30 31 H 1.2408 0.2165 -1.0068 0
M  V30 32 H 1.9431 -2.4877 1.7041 0
M  V30 33 H 2.9898 -1.3963 2.6129 0
M  V30 34 H 1.2548 -1.1143 2.5615 0
M  V30 35 H 0.5385 2.4213 0.3784 0
M  V30 36 H -0.4276 -0.2294 1.5287 0
M  V30 37 H 1.2343 -2.1826 -1.3915 0
M  V30 38 H 0.318 -2.4825 0.0707 0
M  V30 39 H -0.0255 3.2066 2.776 0
M  V30 40 H -1.3932 2.8663 1.7532 0
M  V30 41 H -0.897 1.6802 2.9771 0
M  V30 42 H -0.9811 1.0639 -1.1593 0
M  V30 43 H -1.1471 -2.5661 -1.8932 0
M  V30 44 H -0.5329 -1.0188 -2.4537 0
M  V30 45 H -2.5221 2.3145 0.0486 0
M  V30 46 H -2.8442 1.0206 1.2216 0
M  V30 47 H -2.7074 -2.7485 0.0271 0
M  V30 48 H -1.5526 -2.0039 1.1175 0
M  V30 49 H -3.1734 -1.3463 0.9889 0
M  V30 50 H -4.578 0.343 -0.107 0
M  V30 51 H -4.1567 1.5172 -1.3412 0
M  V30 52 H -4.8933 -1.1342 -2.1133 0
M  V30 53 H -2.1343 0.9016 -3.0341 0
M  V30 54 H -2.488 -0.7316 -3.647 0
M  V30 55 H -3.7785 0.4342 -3.4872 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 11 12
M  V30 25 1 16 17
M  V30 26 1 19 21
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 18 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 22 52
M  V30 56 1 23 53
M  V30 57 1 23 54
M  V30 58 1 23 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 11 12 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01564

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](C)CC2=CC(=O)CC[C@]12C

$$$$
DB01471
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3329 2.1647 -3.8508 0
M  V30 2 C -3.3274 2.0476 -3.1549 0
M  V30 3 C -3.47 1.7271 -1.7164 0
M  V30 4 C -1.9434 2.3049 -3.6877 0
M  V30 5 C -2.4005 1.5506 -0.9201 0
M  V30 6 C -0.9273 1.4248 -2.9742 0
M  V30 7 C -0.9511 1.5665 -1.4225 0 CFG=2
M  V30 8 C -2.5995 1.3525 0.5649 0
M  V30 9 C -0.1503 0.3533 -0.8038 0 CFG=2
M  V30 10 C -0.3296 2.9282 -1.035 0
M  V30 11 C -1.8757 0.1089 1.0973 0 CFG=2
M  V30 12 C -0.37 0.1969 0.7372 0 CFG=1
M  V30 13 C 1.3582 0.3538 -1.1813 0
M  V30 14 C -2.5783 -1.1707 0.6232 0
M  V30 15 C 0.4475 -1.0013 1.2456 0 CFG=1
M  V30 16 C 2.1512 -0.806 -0.5541 0
M  V30 17 C 1.9615 -0.8683 0.9699 0 CFG=2
M  V30 18 C 0.3882 -1.3394 2.7322 0
M  V30 19 C 2.5002 -2.1404 1.6965 0 CFG=2
M  V30 20 C 2.6023 0.3992 1.6081 0
M  V30 21 C 1.6372 -2.2038 2.9853 0
M  V30 22 O 3.8754 -1.9876 2.0409 0
M  V30 23 C 2.388 -3.4489 0.9039 0
M  V30 24 H -4.4897 1.7018 -1.3476 0
M  V30 25 H -1.713 3.3684 -3.5704 0
M  V30 26 H -1.9338 2.0693 -4.7577 0
M  V30 27 H -1.1343 0.3807 -3.248 0
M  V30 28 H 0.0687 1.6567 -3.3694 0
M  V30 29 H -2.2231 2.2409 1.0882 0
M  V30 30 H -3.6658 1.2901 0.8178 0
M  V30 31 H -0.5571 -0.5601 -1.263 0
M  V30 32 H 0.6356 3.0866 -1.5271 0
M  V30 33 H -0.9752 3.7644 -1.3288 0
M  V30 34 H -0.1667 3.0163 0.0437 0
M  V30 35 H -1.9647 0.1307 2.1918 0
M  V30 36 H 0.0056 1.0996 1.2329 0
M  V30 37 H 1.8253 1.3004 -0.894 0
M  V30 38 H 1.4682 0.2784 -2.2689 0
M  V30 39 H -3.6392 -1.1455 0.8967 0
M  V30 40 H -2.522 -1.3034 -0.4608 0
M  V30 41 H -2.151 -2.0599 1.0954 0
M  V30 42 H 0.0782 -1.8849 0.7059 0
M  V30 43 H 3.2138 -0.7048 -0.8051 0
M  V30 44 H 1.8063 -1.7331 -1.0268 0
M  V30 45 H -0.5257 -1.8813 2.9951 0
M  V30 46 H 0.4217 -0.4347 3.3498 0
M  V30 47 H 2.5447 0.391 2.7013 0
M  V30 48 H 3.6634 0.4685 1.3413 0
M  V30 49 H 2.136 1.3303 1.2771 0
M  V30 50 H 2.1827 -1.8267 3.8584 0
M  V30 51 H 1.3423 -3.2329 3.221 0
M  V30 52 H 4.1287 -2.7381 2.6052 0
M  V30 53 H 3.0384 -3.4289 0.0225 0
M  V30 54 H 2.7349 -4.2946 1.51 0
M  V30 55 H 1.366 -3.6669 0.5826 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 11 12
M  V30 25 1 16 17
M  V30 26 1 19 21
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 18 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 22 52
M  V30 56 1 23 53
M  V30 57 1 23 54
M  V30 58 1 23 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 11 12 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01471

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](C)CC2=CC(=O)CC[C@]12C

$$$$
DB01102
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9224 -1.2558 2.906 0
M  V30 2 C 5.6726 -0.7 2.9287 0
M  V30 3 C 5.3661 0.1643 3.9751 0
M  V30 4 C 4.7287 -0.9796 1.9463 0
M  V30 5 O 6.2987 0.4286 4.9367 0
M  V30 6 C 4.1208 0.7664 4.0551 0
M  V30 7 C 3.4588 -0.3796 2.0049 0
M  V30 8 C 3.1678 0.4949 3.0703 0
M  V30 9 C 2.3941 -0.6738 0.9686 0 CFG=1
M  V30 10 O 2.9812 -1.1617 -0.2444 0
M  V30 11 C 1.3746 -1.7239 1.4755 0
M  V30 12 N 0.4582 -2.1835 0.4077 0
M  V30 13 C -0.5672 -1.1815 0.095 0
M  V30 14 C -1.5332 -1.7521 -0.9474 0
M  V30 15 C -2.6877 -0.8032 -1.2846 0
M  V30 16 C -2.2358 0.4701 -2.0047 0
M  V30 17 C -3.4136 1.3189 -2.4169 0
M  V30 18 C -3.995 1.1614 -3.6833 0
M  V30 19 C -3.9589 2.2563 -1.5284 0
M  V30 20 C -5.0958 1.9346 -4.06 0
M  V30 21 C -5.0588 3.0285 -1.9045 0
M  V30 22 C -5.6178 2.8631 -3.1655 0
M  V30 23 O -6.6913 3.6381 -3.4913 0
M  V30 24 H 6.9945 -1.7849 2.0924 0
M  V30 25 H 4.9642 -1.6554 1.1288 0
M  V30 26 H 7.0795 -0.0939 4.6649 0
M  V30 27 H 3.8946 1.4421 4.8742 0
M  V30 28 H 2.1934 0.9745 3.1383 0
M  V30 29 H 1.8873 0.2634 0.7116 0
M  V30 30 H 2.2524 -1.6541 -0.6759 0
M  V30 31 H 1.9285 -2.612 1.8064 0
M  V30 32 H 0.8184 -1.3583 2.347 0
M  V30 33 H -0.0081 -3.0318 0.7369 0
M  V30 34 H -1.1239 -0.9118 1.0001 0
M  V30 35 H -0.0944 -0.278 -0.3003 0
M  V30 36 H -1.9647 -2.6875 -0.5681 0
M  V30 37 H -0.9879 -2.0056 -1.8653 0
M  V30 38 H -3.2307 -0.5447 -0.3666 0
M  V30 39 H -3.3992 -1.346 -1.9205 0
M  V30 40 H -1.5783 1.068 -1.3629 0
M  V30 41 H -1.643 0.213 -2.8914 0
M  V30 42 H -3.5923 0.4335 -4.384 0
M  V30 43 H -3.5309 2.3917 -0.538 0
M  V30 44 H -5.5281 1.7973 -5.0457 0
M  V30 45 H -5.4784 3.7561 -1.2158 0
M  V30 46 H -6.9655 3.4194 -4.3967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 7 8
M  V30 24 1 21 22
M  V30 25 1 1 24
M  V30 26 1 4 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 16 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01102

>  <SMILES>
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1

$$$$
DB01091
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.632 -0.632 -0.9481 0
M  V30 2 C 1.2006 -1.3431 -2.1099 0
M  V30 3 C 1.2217 -1.1668 0.2941 0
M  V30 4 C 0.8613 0.8138 -1.054 0
M  V30 5 C 0.4694 -1.0575 -3.413 0
M  V30 6 C 0.517 -0.7051 1.5525 0
M  V30 7 C 1.0497 -0.3451 -4.5041 0
M  V30 8 C -0.8518 -1.5377 -3.5187 0
M  V30 9 C -0.8611 -0.882 1.7072 0
M  V30 10 C 1.2344 -0.1218 2.6013 0
M  V30 11 C 0.2741 -0.1591 -5.6795 0
M  V30 12 C 2.3555 0.2034 -4.5004 0
M  V30 13 C -1.5961 -1.3429 -4.6752 0
M  V30 14 C -1.506 -0.473 2.879 0
M  V30 15 C 0.5861 0.286 3.7745 0
M  V30 16 C -1.0334 -0.6615 -5.7487 0
M  V30 17 C 0.8094 0.5323 -6.7792 0
M  V30 18 C 2.8731 0.8903 -5.6025 0
M  V30 19 C -0.7983 0.1211 3.9411 0
M  V30 20 C 2.1006 1.0528 -6.7429 0
M  V30 21 C -1.5421 0.5604 5.2143 0
M  V30 22 C -2.614 1.6115 4.8528 0
M  V30 23 C -2.2277 -0.6615 5.8632 0
M  V30 24 C -0.626 1.1926 6.2866 0
M  V30 25 H 2.2775 -1.1651 -2.1858 0
M  V30 26 H 1.1092 -2.4276 -1.9515 0
M  V30 27 H 1.1542 -2.2633 0.298 0
M  V30 28 H 2.2918 -0.9239 0.3439 0
M  V30 29 H 0.4235 1.3504 -0.2053 0
M  V30 30 H 1.9288 1.0588 -1.0991 0
M  V30 31 H 0.3747 1.2286 -1.943 0
M  V30 32 H -1.3032 -2.0639 -2.6791 0
M  V30 33 H -1.4432 -1.3317 0.9053 0
M  V30 34 H 2.3088 0.0249 2.5172 0
M  V30 35 H 2.999 0.1152 -3.6305 0
M  V30 36 H -2.6136 -1.7183 -4.7384 0
M  V30 37 H -2.5809 -0.6258 2.9465 0
M  V30 38 H 1.1995 0.7358 4.5503 0
M  V30 39 H -1.6318 -0.5185 -6.6459 0
M  V30 40 H 0.2163 0.6738 -7.6804 0
M  V30 41 H 3.8797 1.2985 -5.5636 0
M  V30 42 H 2.4977 1.5863 -7.6021 0
M  V30 43 H -3.3766 1.2103 4.1762 0
M  V30 44 H -3.1363 1.9678 5.7486 0
M  V30 45 H -2.1631 2.4818 4.3613 0
M  V30 46 H -1.4962 -1.4417 6.105 0
M  V30 47 H -2.7366 -0.3816 6.7932 0
M  V30 48 H -2.9825 -1.11 5.2081 0
M  V30 49 H -0.1278 2.0941 5.9111 0
M  V30 50 H 0.1456 0.4904 6.623 0
M  V30 51 H -1.2007 1.4882 7.1728 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 13 16
M  V30 25 1 15 19
M  V30 26 2 18 20
M  V30 27 1 2 25
M  V30 28 1 2 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 20 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01091

>  <SMILES>
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

$$$$
DB00986
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6689 -0.6355 1.828 0
M  V30 2 C 1.0813 -0.0898 0.8989 0
M  V30 3 O 0.6898 -0.7538 -0.2289 0
M  V30 4 C 0.669 1.4072 0.8838 0 CFG=2
M  V30 5 C 0.9528 -2.1703 -0.2254 0 CFG=1
M  V30 6 O 0.8747 1.9417 2.2028 0
M  V30 7 C -0.8386 1.4946 0.5895 0
M  V30 8 C 1.5878 2.1726 -0.1024 0
M  V30 9 C 0.0683 -2.9125 0.7872 0
M  V30 10 C 0.5561 -2.7189 -1.5958 0
M  V30 11 C -1.7686 1.3497 1.6384 0
M  V30 12 C -1.3471 1.6492 -0.7129 0
M  V30 13 C 3.0854 2.1076 0.2338 0
M  V30 14 C 1.3623 3.6907 -0.1393 0
M  V30 15 N -1.1669 -3.352 -0.0138 0 CHG=1
M  V30 16 C -0.5756 -3.7111 -1.3671 0
M  V30 17 C -3.1446 1.3766 1.3984 0
M  V30 18 C -2.7247 1.6768 -0.9522 0
M  V30 19 C 3.702 3.1971 -0.6351 0
M  V30 20 C 2.6143 4.2545 -0.8074 0
M  V30 21 C -1.841 -4.5439 0.6394 0
M  V30 22 C -2.1847 -2.2176 -0.1369 0
M  V30 23 C -3.6224 1.5403 0.1025 0
M  V30 24 H 2.0201 -2.3325 -0.0349 0
M  V30 25 H 1.6789 1.5272 2.568 0
M  V30 26 H 1.4667 1.7698 -1.1175 0
M  V30 27 H 0.5696 -3.8263 1.1256 0
M  V30 28 H -0.2744 -2.3273 1.6446 0
M  V30 29 H 0.2336 -1.9206 -2.2744 0
M  V30 30 H 1.3994 -3.2272 -2.076 0
M  V30 31 H -1.4243 1.2436 2.6672 0
M  V30 32 H -0.6857 1.7638 -1.5682 0
M  V30 33 H 3.2736 2.3368 1.2887 0
M  V30 34 H 3.5212 1.1274 0.0176 0
M  V30 35 H 0.4595 3.9715 -0.6894 0
M  V30 36 H 1.2752 4.1034 0.8728 0
M  V30 37 H -0.1811 -4.7316 -1.299 0
M  V30 38 H -1.359 -3.6709 -2.1304 0
M  V30 39 H -3.8417 1.2984 2.2301 0
M  V30 40 H -3.0973 1.8282 -1.9633 0
M  V30 41 H 3.9783 2.7881 -1.614 0
M  V30 42 H 4.6091 3.6101 -0.1831 0
M  V30 43 H 2.4351 4.4368 -1.8731 0
M  V30 44 H 2.903 5.2094 -0.356 0
M  V30 45 H -2.673 -4.8591 0.0032 0
M  V30 46 H -1.1119 -5.3536 0.7366 0
M  V30 47 H -2.2007 -4.2364 1.6256 0
M  V30 48 H -1.7382 -1.3899 -0.6884 0
M  V30 49 H -2.4741 -1.9061 0.8704 0
M  V30 50 H -3.0526 -2.5986 -0.6833 0
M  V30 51 H -4.6932 1.5901 -0.0815 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 17 23
M  V30 23 1 15 16
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 16 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 22 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00986

>  <SMILES>
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

$$$$
DB01133
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9911 -2.3412 -2.9488 0
M  V30 2 C 2.768 -1.9347 -1.8096 0
M  V30 3 C 1.4803 -2.4443 -1.9642 0
M  V30 4 C 3.0711 -1.0984 -0.7368 0
M  V30 5 C 0.4871 -2.1128 -1.0388 0
M  V30 6 C 2.0769 -0.7674 0.1877 0
M  V30 7 C 0.7799 -1.2686 0.0359 0
M  V30 8 S -0.489 -0.8537 1.2112 0
M  V30 9 C -0.9379 0.8168 0.5905 0
M  V30 10 P -0.6859 1.9488 1.9442 0
M  V30 11 P -2.5502 0.7212 -0.1663 0
M  V30 12 O -1.555 1.8864 3.1559 0
M  V30 13 O -0.6957 3.4251 1.3141 0
M  V30 14 O 0.8688 1.8661 2.3568 0
M  V30 15 O -3.1648 1.9806 -0.6837 0
M  V30 16 O -3.5557 -0.0406 0.8231 0
M  V30 17 O -2.4549 -0.3589 -1.3566 0
M  V30 18 H 1.2421 -3.0989 -2.7981 0
M  V30 19 H 4.0759 -0.704 -0.6116 0
M  V30 20 H -0.5159 -2.5147 -1.1665 0
M  V30 21 H 2.3256 -0.1199 1.0261 0
M  V30 22 H -0.237 1.1128 -0.1966 0
M  V30 23 H -0.7748 4.1282 1.9863 0
M  V30 24 H 1.0436 2.2881 3.2191 0
M  V30 25 H -4.4945 0.0522 0.5776 0
M  V30 26 H -3.2234 -0.3215 -1.9559 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 6 7
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 9 22
M  V30 23 1 13 23
M  V30 24 1 14 24
M  V30 25 1 16 25
M  V30 26 1 17 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01133

>  <SMILES>
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O

$$$$
DB01559
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.3124 2.2976 -0.1639 0
M  V30 2 C -0.1163 2.367 1.0805 0
M  V30 3 C 1.0573 1.6035 1.0568 0
M  V30 4 C -0.3323 3.2689 2.1285 0
M  V30 5 C 1.3587 0.613 -0.0049 0
M  V30 6 C 2.0214 1.7749 2.0625 0
M  V30 7 C 0.6198 3.4192 3.1391 0
M  V30 8 N 2.4796 0.7036 -0.6392 0
M  V30 9 C 0.403 -0.4623 -0.2454 0
M  V30 10 C 1.7987 2.6773 3.1031 0
M  V30 11 C 2.8202 -0.3185 -1.6401 0
M  V30 12 C 0.1188 -0.9573 -1.5023 0
M  V30 13 C -0.3677 -1.1523 0.753 0
M  V30 14 C 1.9343 -0.1869 -2.8791 0
M  V30 15 S -1.0082 -2.2316 -1.4746 0
M  V30 16 N 0.5884 -0.5375 -2.7438 0
M  V30 17 C -1.1784 -2.1357 0.2231 0
M  V30 18 O 2.4175 0.188 -3.9518 0
M  V30 19 C -0.2935 -0.3381 -3.8861 0
M  V30 20 C -2.1158 -3.0541 0.9473 0
M  V30 21 C -3.4889 -2.4246 1.1292 0
M  V30 22 H -1.2379 3.871 2.1571 0
M  V30 23 H 2.9484 1.2052 2.0341 0
M  V30 24 H 0.4475 4.1274 3.9466 0
M  V30 25 H 2.5481 2.8059 3.8809 0
M  V30 26 H 3.8578 -0.1526 -1.9518 0
M  V30 27 H 2.7837 -1.335 -1.2313 0
M  V30 28 H -0.3221 -0.9408 1.8154 0
M  V30 29 H -1.2504 0.0732 -3.5491 0
M  V30 30 H 0.139 0.3565 -4.6117 0
M  V30 31 H -0.4541 -1.3008 -4.3808 0
M  V30 32 H -1.6967 -3.2946 1.9321 0
M  V30 33 H -2.217 -4.006 0.4123 0
M  V30 34 H -4.1495 -3.1074 1.6729 0
M  V30 35 H -3.9544 -2.199 0.1639 0
M  V30 36 H -3.4251 -1.4901 1.6973 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 7 10
M  V30 22 1 14 16
M  V30 23 1 15 17
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 11 27
M  V30 30 1 13 28
M  V30 31 1 19 29
M  V30 32 1 19 30
M  V30 33 1 19 31
M  V30 34 1 20 32
M  V30 35 1 20 33
M  V30 36 1 21 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01559

>  <SMILES>
CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl

$$$$
DB01059
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.8815 1.0419 3.048 0
M  V30 2 C -0.8828 0.3424 1.9015 0
M  V30 3 C 0.0065 0.6771 0.8652 0
M  V30 4 C -1.8048 -0.6832 1.7725 0
M  V30 5 N 0.9479 1.7174 0.9538 0
M  V30 6 C -0.0642 -0.0919 -0.3154 0
M  V30 7 C -1.857 -1.4182 0.5843 0
M  V30 8 C 1.4379 2.0959 2.2903 0
M  V30 9 C 0.8057 2.7938 -0.0429 0
M  V30 10 C -0.9848 -1.1443 -0.492 0
M  V30 11 C -2.8722 -2.4988 0.474 0
M  V30 12 C 2.7399 2.9061 2.1757 0
M  V30 13 C 2.0992 3.6253 -0.1337 0
M  V30 14 N -1.0661 -1.9167 -1.6704 0
M  V30 15 O -3.6974 -2.6341 1.3704 0
M  V30 16 C -2.8319 -3.3126 -0.7449 0
M  V30 17 N 2.543 4.0739 1.2373 0 CHG=1
M  V30 18 C -1.9677 -2.9719 -1.707 0
M  V30 19 C -0.1837 -1.6698 -2.8179 0
M  V30 20 C -3.7031 -4.5288 -0.9535 0
M  V30 21 C 1.1478 -2.3882 -2.651 0
M  V30 22 O -3.49 -5.4933 -0.1664 0
M  V30 23 O -4.4647 -4.4711 -1.9645 0 CHG=-1
M  V30 24 H -2.4842 -0.9063 2.5909 0
M  V30 25 H 0.65 0.1248 -1.1013 0
M  V30 26 H 0.6879 2.7092 2.8046 0
M  V30 27 H 1.644 1.2074 2.899 0
M  V30 28 H 0.5849 2.408 -1.0442 0
M  V30 29 H -0.0286 3.4443 0.249 0
M  V30 30 H 3.5576 2.3055 1.7636 0
M  V30 31 H 3.0407 3.3222 3.1415 0
M  V30 32 H 1.9527 4.5293 -0.7319 0
M  V30 33 H 2.9238 3.0394 -0.5533 0
M  V30 34 H 1.8318 4.7024 1.6327 0
M  V30 35 H 3.4159 4.609 1.1636 0
M  V30 36 H -1.9374 -3.5656 -2.6205 0
M  V30 37 H -0.0329 -0.5981 -2.9901 0
M  V30 38 H -0.6596 -2.0346 -3.738 0
M  V30 39 H 1.0008 -3.4689 -2.5514 0
M  V30 40 H 1.6866 -2.0429 -1.7632 0
M  V30 41 H 1.7842 -2.2114 -3.5237 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 7 10
M  V30 24 1 13 17
M  V30 25 2 16 18
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 9 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 13 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01059

>  <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1

$$$$
DB01024
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1367 -2.0575 -4.277 0
M  V30 2 C 1.3905 -2.5774 -3.4694 0
M  V30 3 O 0.6272 -3.6938 -3.6338 0
M  V30 4 C 1.1594 -2.0954 -2.1211 0
M  V30 5 C -0.1386 -3.9935 -2.4466 0
M  V30 6 C 1.7101 -0.9838 -1.5088 0
M  V30 7 C 0.2537 -2.9282 -1.4984 0
M  V30 8 O 2.5846 -0.1667 -2.1677 0
M  V30 9 C 1.3484 -0.7013 -0.185 0
M  V30 10 C -0.1496 -2.6812 -0.1918 0
M  V30 11 C 0.444 -1.5814 0.4686 0
M  V30 12 C 1.867 0.5467 0.4987 0
M  V30 13 C -1.1448 -3.5754 0.487 0
M  V30 14 O 0.0769 -1.3149 1.7671 0
M  V30 15 C 1.0249 1.7563 0.1857 0
M  V30 16 C 0.916 -2.0276 2.679 0
M  V30 17 C 0.1922 2.4365 1.0001 0
M  V30 18 C -0.5628 3.6437 0.474 0
M  V30 19 C -0.0624 2.1036 2.4456 0
M  V30 20 C -2.0383 3.3396 0.221 0
M  V30 21 C -2.7467 4.5362 -0.3485 0
M  V30 22 O -2.3024 5.66 -0.5063 0
M  V30 23 O -4.0211 4.2532 -0.6859 0
M  V30 24 H -1.2017 -3.9544 -2.6996 0
M  V30 25 H 0.1418 -4.9886 -2.0907 0
M  V30 26 H 2.7206 -0.5092 -3.0774 0
M  V30 27 H 2.8952 0.7461 0.1703 0
M  V30 28 H 1.9671 0.3799 1.5737 0
M  V30 29 H -0.6297 -4.4097 0.9724 0
M  V30 30 H -1.8653 -3.9793 -0.2316 0
M  V30 31 H -1.7271 -3.0309 1.2372 0
M  V30 32 H 1.133 2.0974 -0.8447 0
M  V30 33 H 0.7008 -3.1003 2.6528 0
M  V30 34 H 0.6967 -1.6633 3.6871 0
M  V30 35 H 1.979 -1.8533 2.4795 0
M  V30 36 H -0.1031 4.0045 -0.4559 0
M  V30 37 H -0.4615 4.4722 1.1872 0
M  V30 38 H -1.0989 1.7816 2.5859 0
M  V30 39 H 0.5801 1.3102 2.831 0
M  V30 40 H 0.1124 2.9856 3.0709 0
M  V30 41 H -2.1317 2.5132 -0.4928 0
M  V30 42 H -2.5417 3.0633 1.1538 0
M  V30 43 H -4.3673 5.1011 -1.0352 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 5 7
M  V30 24 1 10 11
M  V30 25 1 5 24
M  V30 26 1 5 25
M  V30 27 1 8 26
M  V30 28 1 12 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 23 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01024

>  <SMILES>
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C

$$$$
DB01505
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3946 -0.9472 -3.1602 0
M  V30 2 C 0.5301 -0.6757 -2.4023 0
M  V30 3 O 1.6169 0.0706 -2.758 0
M  V30 4 C 0.6421 -1.1659 -0.9395 0
M  V30 5 C 1.6417 0.5417 -4.1127 0
M  V30 6 C 1.6314 -2.3536 -0.9056 0
M  V30 7 C -0.748 -1.645 -0.444 0
M  V30 8 C 1.0517 0.0223 -0.0309 0
M  V30 9 C 0.8876 1.8538 -4.2212 0
M  V30 10 C 1.3644 -3.5056 -1.6741 0
M  V30 11 C 2.8159 -2.3401 -0.1503 0
M  V30 12 C -1.7684 -0.5079 -0.3323 0
M  V30 13 C -0.0135 1.1203 0.0218 0
M  V30 14 C 2.2369 -4.5965 -1.6778 0
M  V30 15 C 3.6886 -3.4333 -0.1543 0
M  V30 16 N -1.2811 0.5838 0.5195 0
M  V30 17 C 3.3991 -4.5608 -0.9159 0
M  V30 18 C -2.3258 1.6279 0.6428 0
M  V30 19 C -2.071 2.6925 1.7273 0
M  V30 20 O -2.111 2.0948 3.0238 0
M  V30 21 C -1.7745 3.0303 4.0524 0
M  V30 22 C -1.9837 2.3714 5.4132 0
M  V30 23 O -3.3725 2.3612 5.7445 0
M  V30 24 H 1.2442 -0.2098 -4.8042 0
M  V30 25 H 2.6924 0.6981 -4.3775 0
M  V30 26 H -0.6411 -2.1215 0.541 0
M  V30 27 H -1.169 -2.4112 -1.1071 0
M  V30 28 H 1.2183 -0.3329 0.9959 0
M  V30 29 H 1.9991 0.4699 -0.3569 0
M  V30 30 H 0.9495 2.2541 -5.237 0
M  V30 31 H -0.1674 1.7241 -3.9602 0
M  V30 32 H 1.2986 2.5918 -3.5244 0
M  V30 33 H 0.4679 -3.5661 -2.2901 0
M  V30 34 H 3.0932 -1.484 0.4584 0
M  V30 35 H -2.0354 -0.1329 -1.328 0
M  V30 36 H -2.6841 -0.9301 0.1007 0
M  V30 37 H -0.1385 1.5861 -0.9634 0
M  V30 38 H 0.3639 1.8957 0.6966 0
M  V30 39 H 2.0061 -5.4726 -2.2784 0
M  V30 40 H 4.5979 -3.4007 0.4406 0
M  V30 41 H 4.0788 -5.4083 -0.9169 0
M  V30 42 H -3.2735 1.1379 0.9022 0
M  V30 43 H -2.4703 2.1287 -0.3229 0
M  V30 44 H -1.1156 3.2038 1.5728 0
M  V30 45 H -2.8667 3.445 1.6699 0
M  V30 46 H -2.4048 3.922 3.9593 0
M  V30 47 H -0.7211 3.3063 3.9354 0
M  V30 48 H -1.6221 1.3381 5.4052 0
M  V30 49 H -1.4653 2.9355 6.1939 0
M  V30 50 H -3.4964 1.6684 6.4149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 13 16
M  V30 24 1 15 17
M  V30 25 1 5 24
M  V30 26 1 5 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 9 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 12 36
M  V30 38 1 13 37
M  V30 39 1 13 38
M  V30 40 1 14 39
M  V30 41 1 15 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01505

>  <SMILES>
CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

$$$$
DB01643
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.7266 4.2848 -1.696 0
M  V30 2 O 0.4472 4.7459 -0.3104 0
M  V30 3 O 0.7007 2.7132 -1.9769 0
M  V30 4 O -0.2443 4.8976 -2.8047 0
M  V30 5 O 2.1583 4.7213 -2.2484 0
M  V30 6 C -0.4997 2.0247 -1.6503 0
M  V30 7 C -0.2944 0.5281 -1.8662 0 CFG=1
M  V30 8 O 0.5717 0.0051 -0.8416 0
M  V30 9 C -1.598 -0.2576 -1.7815 0 CFG=1
M  V30 10 C 0.1542 -1.3328 -0.551 0 CFG=2
M  V30 11 O -2.2446 -0.3799 -3.0426 0
M  V30 12 C -1.1449 -1.6148 -1.2953 0
M  V30 13 N 0.1155 -1.5108 0.9012 0
M  V30 14 C -0.8084 -0.8084 1.663 0
M  V30 15 C 1.0464 -2.3462 1.4944 0
M  V30 16 O -1.6605 -0.0463 1.2122 0
M  V30 17 N -0.7454 -1.0177 3.0155 0
M  V30 18 C 1.1039 -2.5477 2.8164 0
M  V30 19 C 0.1266 -1.8361 3.6698 0
M  V30 20 C 2.0932 -3.4369 3.4944 0
M  V30 21 O 0.1035 -1.9769 4.8873 0
M  V30 22 H -0.2798 5.8675 -2.7279 0
M  V30 23 H 2.8609 4.4588 -1.6266 0
M  V30 24 H -0.7495 2.2313 -0.604 0
M  V30 25 H -1.3005 2.4003 -2.2953 0
M  V30 26 H 0.2034 0.3604 -2.8297 0
M  V30 27 H -2.3072 0.1893 -1.0792 0
M  V30 28 H 0.9264 -1.9943 -0.9628 0
M  V30 29 H -2.6484 0.4796 -3.2562 0
M  V30 30 H -0.9465 -2.2769 -2.148 0
M  V30 31 H -1.9021 -2.122 -0.6884 0
M  V30 32 H 1.753 -2.8416 0.8336 0
M  V30 33 H -1.4121 -0.5154 3.5797 0
M  V30 34 H 1.5807 -4.2352 4.041 0
M  V30 35 H 2.7021 -2.865 4.2022 0
M  V30 36 H 2.773 -3.9089 2.7774 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 15 32
M  V30 34 1 17 33
M  V30 35 1 20 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01643

>  <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

$$$$
DB01071
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.3264 -3.5952 -0.5713 0
M  V30 2 C -1.6717 -2.6718 0.1445 0
M  V30 3 C 1.0763 -2.9349 0.3058 0
M  V30 4 C -1.4773 -1.5021 0.9061 0
M  V30 5 C -2.9684 -3.1505 -0.1131 0
M  V30 6 C 1.0155 -1.7482 1.0626 0
M  V30 7 C 2.2783 -3.6567 0.2013 0
M  V30 8 N -0.177 -0.9855 1.1535 0
M  V30 9 C -2.6274 -0.8752 1.4291 0
M  V30 10 C -4.0857 -2.4972 0.399 0
M  V30 11 C 2.18 -1.373 1.7635 0
M  V30 12 C 3.4231 -3.2378 0.873 0
M  V30 13 C -0.0343 0.4928 1.1357 0
M  V30 14 C -3.9142 -1.3618 1.1774 0
M  V30 15 C 3.3702 -2.1005 1.6654 0
M  V30 16 C -0.3025 1.0886 -0.2644 0 CFG=1
M  V30 17 C -0.4965 2.6264 -0.2273 0 CFG=2
M  V30 18 C 0.8294 0.7674 -1.2683 0
M  V30 19 C -1.0006 3.0464 -1.621 0
M  V30 20 C 0.8607 3.3186 -0.0175 0
M  V30 21 N 1.1965 1.9557 -2.0791 0 CFG=1
M  V30 22 C -0.0247 2.5245 -2.6883 0
M  V30 23 C 1.7999 2.9635 -1.1814 0
M  V30 24 H -3.1126 -4.0455 -0.7146 0
M  V30 25 H 2.3238 -4.5616 -0.4008 0
M  V30 26 H -2.5455 -0.0037 2.0708 0
M  V30 27 H -5.0822 -2.8809 0.1984 0
M  V30 28 H 2.1745 -0.5191 2.4346 0
M  V30 29 H 4.3442 -3.8079 0.7902 0
M  V30 30 H 0.9534 0.8215 1.4704 0
M  V30 31 H -0.7138 0.9421 1.8685 0
M  V30 32 H -4.7783 -0.854 1.5984 0
M  V30 33 H 4.2496 -1.7796 2.2178 0
M  V30 34 H -1.2338 0.6613 -0.6593 0
M  V30 35 H -1.2137 2.9235 0.5449 0
M  V30 36 H 1.7302 0.3949 -0.7672 0
M  V30 37 H 0.5078 -0.0418 -1.936 0
M  V30 38 H -1.0757 4.139 -1.6797 0
M  V30 39 H -2.0035 2.6424 -1.8024 0
M  V30 40 H 1.3066 3.0167 0.936 0
M  V30 41 H 0.7237 4.4059 0.0258 0
M  V30 42 H 0.2456 3.3372 -3.3736 0
M  V30 43 H -0.5158 1.7653 -3.3099 0
M  V30 44 H 2.7537 2.5895 -0.7892 0
M  V30 45 H 2.0509 3.8662 -1.7526 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 6 8
M  V30 24 1 10 14
M  V30 25 1 12 15
M  V30 26 1 21 22
M  V30 27 1 21 23
M  V30 28 1 5 24
M  V30 29 1 7 25
M  V30 30 1 9 26
M  V30 31 1 10 27
M  V30 32 1 11 28
M  V30 33 1 12 29
M  V30 34 1 13 30
M  V30 35 1 13 31
M  V30 36 1 14 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 18 36
M  V30 41 1 18 37
M  V30 42 1 19 38
M  V30 43 1 19 39
M  V30 44 1 20 40
M  V30 45 1 20 41
M  V30 46 1 22 42
M  V30 47 1 22 43
M  V30 48 1 23 44
M  V30 49 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 16 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01071

>  <SMILES>
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

$$$$
DB01429
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.6297 -0.3148 0.9447 0
M  V30 2 C -1.1991 -0.4598 2.2044 0
M  V30 3 C -0.4511 -1.4664 0.0332 0
M  V30 4 C 0.1496 0.9067 0.6677 0
M  V30 5 C -2.4746 -1.0151 2.3764 0
M  V30 6 C -0.5172 -0.0655 3.3677 0
M  V30 7 C -1.6061 -1.6433 -0.9785 0
M  V30 8 C -0.2232 -2.8433 0.7039 0
M  V30 9 C -0.2399 1.5202 -0.6805 0
M  V30 10 C -3.047 -1.167 3.645 0
M  V30 11 C -1.0807 -0.2143 4.6398 0
M  V30 12 C -1.4957 -3.1015 -1.3073 0
M  V30 13 C -0.7104 -3.7758 -0.3658 0
M  V30 14 C 0.3871 2.9046 -0.8965 0
M  V30 15 C -2.3491 -0.7655 4.7782 0
M  V30 16 C -2.086 -3.7794 -2.361 0
M  V30 17 C -0.5001 -5.1415 -0.4581 0
M  V30 18 N 1.8581 2.9239 -0.7982 0
M  V30 19 C -1.8698 -5.1547 -2.4684 0
M  V30 20 C -1.0821 -5.831 -1.5236 0
M  V30 21 C 2.3584 4.2878 -0.5498 0
M  V30 22 C 2.4936 2.2523 -1.944 0
M  V30 23 C 2.1675 5.2967 -1.6788 0
M  V30 24 C 4.0102 2.1323 -1.8235 0
M  V30 25 H 0.4566 -1.2808 -0.5634 0
M  V30 26 H -0.0314 1.6687 1.4364 0
M  V30 27 H 1.2188 0.6653 0.6958 0
M  V30 28 H -3.0576 -1.3282 1.5177 0
M  V30 29 H 0.4869 0.3449 3.2979 0
M  V30 30 H -2.5907 -1.4218 -0.562 0
M  V30 31 H -1.4498 -1.0231 -1.8665 0
M  V30 32 H 0.8376 -2.9964 0.9263 0
M  V30 33 H -0.8074 -3.0087 1.6118 0
M  V30 34 H -1.3316 1.628 -0.7258 0
M  V30 35 H 0.0301 0.8512 -1.5034 0
M  V30 36 H -4.0399 -1.5979 3.7403 0
M  V30 37 H -0.5221 0.0968 5.5181 0
M  V30 38 H 0.0568 3.2977 -1.8663 0
M  V30 39 H -0.0394 3.5678 -0.1321 0
M  V30 40 H -2.7908 -0.8833 5.7636 0
M  V30 41 H -2.7034 -3.2598 -3.0865 0
M  V30 42 H 0.0974 -5.6672 0.2796 0
M  V30 43 H -2.3203 -5.7095 -3.2876 0
M  V30 44 H -0.9305 -6.9034 -1.6192 0
M  V30 45 H 1.8744 4.6812 0.3537 0
M  V30 46 H 3.4216 4.2456 -0.2864 0
M  V30 47 H 2.1149 1.2271 -2.0184 0
M  V30 48 H 2.2396 2.7475 -2.8886 0
M  V30 49 H 2.5512 6.2744 -1.3679 0
M  V30 50 H 1.1114 5.4252 -1.9339 0
M  V30 51 H 2.7112 5.0045 -2.5818 0
M  V30 52 H 4.3971 1.4939 -2.6248 0
M  V30 53 H 4.2959 1.6794 -0.8683 0
M  V30 54 H 4.5059 3.1034 -1.9131 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 11 15
M  V30 25 2 12 13
M  V30 26 1 19 20
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 24 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01429

>  <SMILES>
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

$$$$
DB01521
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0811 -2.598 4.7126 0
M  V30 2 C -0.8747 -1.6485 3.6239 0
M  V30 3 C -2.353 -1.7113 3.8596 0
M  V30 4 C -0.3432 -0.8577 2.6646 0
M  V30 5 O -2.8538 -2.4945 4.6655 0
M  V30 6 C -3.2125 -0.7188 3.1255 0
M  V30 7 C -1.2048 -0.0392 1.6769 0 CFG=2
M  V30 8 C 1.1562 -0.6785 2.4932 0
M  V30 9 C -2.6841 -0.5175 1.7187 0
M  V30 10 C -0.6717 -0.2444 0.2042 0 CFG=2
M  V30 11 C -1.1541 1.4462 2.1054 0
M  V30 12 C 1.6093 -0.9283 1.0603 0
M  V30 13 C 0.8656 -0.0178 0.0794 0 CFG=1
M  V30 14 C -1.4608 0.5536 -0.8717 0
M  V30 15 C 1.2901 -0.2869 -1.3673 0 CFG=1
M  V30 16 C -0.9196 0.3655 -2.301 0
M  V30 17 C 0.5866 0.6429 -2.3743 0 CFG=2
M  V30 18 C 2.7646 -0.1691 -1.7438 0
M  V30 19 C 1.2688 0.1684 -3.6725 0 CFG=2
M  V30 20 C 0.8466 2.1544 -2.151 0
M  V30 21 C 2.7466 -0.0083 -3.2746 0
M  V30 22 O 1.1415 1.0782 -4.7477 0
M  V30 23 H -4.2329 -1.115 3.0715 0
M  V30 24 H -3.2429 0.2151 3.695 0
M  V30 25 H 1.7422 -1.3338 3.1434 0
M  V30 26 H 1.424 0.3434 2.7891 0
M  V30 27 H -2.7777 -1.4703 1.179 0
M  V30 28 H -3.338 0.1966 1.2042 0
M  V30 29 H -0.8393 -1.3066 -0.0386 0
M  V30 30 H -1.3881 1.5657 3.1698 0
M  V30 31 H -1.8786 2.0513 1.5501 0
M  V30 32 H -0.168 1.8929 1.9469 0
M  V30 33 H 1.4478 -1.9822 0.7994 0
M  V30 34 H 2.6886 -0.7471 0.9972 0
M  V30 35 H 1.1101 1.0181 0.3379 0
M  V30 36 H -1.4599 1.6206 -0.628 0
M  V30 37 H -2.5105 0.2403 -0.8755 0
M  V30 38 H 1.0019 -1.3273 -1.5942 0
M  V30 39 H -1.4679 1.0181 -2.9909 0
M  V30 40 H -1.1285 -0.6641 -2.6191 0
M  V30 41 H 3.3368 -1.0528 -1.4436 0
M  V30 42 H 3.2309 0.7037 -1.2735 0
M  V30 43 H 0.8664 -0.7992 -3.9979 0
M  V30 44 H 0.3053 2.7521 -2.8937 0
M  V30 45 H 1.906 2.4141 -2.2409 0
M  V30 46 H 0.5185 2.5 -1.1672 0
M  V30 47 H 3.1632 -0.8959 -3.7638 0
M  V30 48 H 3.3629 0.8433 -3.5837 0
M  V30 49 H 0.1933 1.1715 -4.9419 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 7 9
M  V30 23 1 12 13
M  V30 24 1 16 17
M  V30 25 1 19 21
M  V30 26 1 6 23
M  V30 27 1 6 24
M  V30 28 1 8 25
M  V30 29 1 8 26
M  V30 30 1 9 27
M  V30 31 1 9 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 11 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 22 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 10 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01521

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)CC[C@]12C

$$$$
DB01120
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.1612 2.6637 -0.4839 0
M  V30 2 O -1.1439 3.5285 -1.0985 0
M  V30 3 O 0.4839 3.0484 0.7563 0
M  V30 4 N -0.8186 1.1822 -0.2099 0
M  V30 5 C 1.1228 2.3212 -1.6607 0
M  V30 6 C -1.4973 0.3887 -1.1192 0
M  V30 7 C 2.3925 1.9521 -1.2086 0
M  V30 8 C 0.8697 2.4693 -3.0258 0
M  V30 9 O -1.6979 0.6863 -2.2872 0
M  V30 10 N -1.9266 -0.8097 -0.5928 0
M  V30 11 C 3.4093 1.7097 -2.1341 0
M  V30 12 C 1.89 2.2234 -3.9461 0
M  V30 13 N -1.6785 -1.1692 0.7456 0
M  V30 14 C 3.1688 1.8533 -3.5076 0
M  V30 15 C -2.9207 -1.3206 1.5145 0
M  V30 16 C -1.0142 -2.4735 0.8551 0
M  V30 17 C 4.2542 1.5612 -4.5019 0
M  V30 18 C -2.483 -2.0945 2.7601 0 CFG=1
M  V30 19 C -1.2165 -2.8612 2.3218 0 CFG=2
M  V30 20 C -2.0447 -1.1992 3.9257 0
M  V30 21 C -0.0961 -2.3799 3.2518 0
M  V30 22 C -0.5458 -1.0195 3.7566 0
M  V30 23 H -0.6946 0.786 0.7159 0
M  V30 24 H 2.5982 1.8548 -0.1452 0
M  V30 25 H -0.118 2.7611 -3.3783 0
M  V30 26 H -2.4348 -1.4211 -1.224 0
M  V30 27 H 4.3942 1.4151 -1.7776 0
M  V30 28 H 1.6804 2.326 -5.0089 0
M  V30 29 H -3.6564 -1.9146 0.9558 0
M  V30 30 H -3.3733 -0.3526 1.7529 0
M  V30 31 H -1.5029 -3.217 0.2111 0
M  V30 32 H 0.0417 -2.4179 0.5719 0
M  V30 33 H 4.1325 2.171 -5.4034 0
M  V30 34 H 5.2395 1.7932 -4.084 0
M  V30 35 H 4.2287 0.504 -4.7832 0
M  V30 36 H -3.2836 -2.7696 3.0824 0
M  V30 37 H -1.34 -3.9464 2.4089 0
M  V30 38 H -2.2399 -1.7203 4.8715 0
M  V30 39 H -2.576 -0.2433 3.9623 0
M  V30 40 H 0.8834 -2.3395 2.7663 0
M  V30 41 H -0.0141 -3.0695 4.1015 0
M  V30 42 H -0.0548 -0.7445 4.6948 0
M  V30 43 H -0.3273 -0.2385 3.0202 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 12 14
M  V30 23 1 18 19
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 15 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01120

>  <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

$$$$
DB01562
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.2593 -1.7478 -1.9864 0
M  V30 2 C 2.4256 -1.0119 -2.4911 0
M  V30 3 O 1.1206 -0.894 -2.1292 0
M  V30 4 C 2.7165 -0.0691 -3.6189 0
M  V30 5 C 0.568 -1.759 -1.0906 0
M  V30 6 C 0.5527 -3.2059 -1.609 0
M  V30 7 C 1.276 -1.5319 0.2642 0
M  V30 8 C -0.8965 -1.2909 -0.9036 0
M  V30 9 C -0.0025 -3.4907 -2.8734 0
M  V30 10 C 1.0829 -4.2798 -0.8763 0
M  V30 11 C 1.1521 -0.0844 0.7359 0
M  V30 12 C -0.9832 0.1422 -0.3689 0
M  V30 13 C -0.0376 -4.7934 -3.3756 0
M  V30 14 C 1.0482 -5.5841 -1.3797 0
M  V30 15 N -0.2599 0.2944 0.9 0
M  V30 16 C 0.4864 -5.841 -2.6266 0
M  V30 17 C -0.3474 1.6742 1.4246 0
M  V30 18 C -1.7556 2.0582 1.9103 0
M  V30 19 C -1.7653 3.4234 2.558 0
M  V30 20 C -1.559 3.5559 3.9376 0
M  V30 21 C -1.9514 4.5765 1.7836 0
M  V30 22 C -1.5482 4.8182 4.5326 0
M  V30 23 C -1.9403 5.8379 2.3808 0
M  V30 24 C -1.7394 5.9585 3.7546 0
M  V30 25 H 2.0699 -0.2981 -4.4697 0
M  V30 26 H 2.5669 0.9614 -3.2876 0
M  V30 27 H 3.7573 -0.1889 -3.9327 0
M  V30 28 H 0.8383 -2.1835 1.0331 0
M  V30 29 H 2.3391 -1.7872 0.2172 0
M  V30 30 H -1.44 -1.3137 -1.8565 0
M  V30 31 H -1.426 -1.9678 -0.219 0
M  V30 32 H -0.4108 -2.689 -3.4854 0
M  V30 33 H 1.5446 -4.1276 0.0953 0
M  V30 34 H 1.6656 0.5914 0.0403 0
M  V30 35 H 1.6672 -0.0043 1.7013 0
M  V30 36 H -2.0462 0.3653 -0.2283 0
M  V30 37 H -0.605 0.8461 -1.1214 0
M  V30 38 H -0.4707 -4.9874 -4.3531 0
M  V30 39 H 1.4684 -6.399 -0.7959 0
M  V30 40 H 0.4642 -6.8551 -3.0155 0
M  V30 41 H 0.0049 2.3949 0.6744 0
M  V30 42 H 0.3319 1.7658 2.2832 0
M  V30 43 H -2.473 2.063 1.0817 0
M  V30 44 H -2.1234 1.3134 2.6278 0
M  V30 45 H -1.4054 2.6748 4.5569 0
M  V30 46 H -2.1077 4.4986 0.7104 0
M  V30 47 H -1.3901 4.9116 5.6038 0
M  V30 48 H -2.0886 6.7272 1.774 0
M  V30 49 H -1.7314 6.9409 4.219 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 12 15
M  V30 25 1 14 16
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 8 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 18 44
M  V30 47 1 20 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01562

>  <SMILES>
CC(=O)OC1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

$$$$
DB01175
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.4036 3.4415 3.5217 0
M  V30 2 C 3.4355 2.7377 2.9207 0
M  V30 3 C 2.1136 3.134 3.0578 0
M  V30 4 C 3.7685 1.6249 2.1614 0
M  V30 5 C 1.1066 2.3987 2.4283 0
M  V30 6 C 2.7609 0.8889 1.5305 0
M  V30 7 C 1.4069 1.2515 1.6633 0
M  V30 8 C 0.28 0.4763 0.9567 0 CFG=2
M  V30 9 O -0.9576 0.6826 1.7062 0
M  V30 10 C 0.4242 -1.0255 1.0035 0
M  V30 11 C 0.0823 1.0472 -0.4661 0
M  V30 12 C -1.1615 -0.4174 2.6189 0
M  V30 13 C -0.4162 -1.5335 1.989 0
M  V30 14 C 1.1987 -1.8819 0.2308 0
M  V30 15 C -1.1552 0.5055 -1.2026 0
M  V30 16 C -0.4797 -2.8908 2.2649 0
M  V30 17 C 1.1424 -3.2554 0.4886 0
M  V30 18 C -1.2761 1.1323 -2.5994 0
M  V30 19 C 0.3107 -3.7604 1.5051 0
M  V30 20 N -2.5074 0.7371 -3.3036 0
M  V30 21 C 0.2677 -5.1716 1.7565 0
M  V30 22 C -2.5066 -0.6799 -3.6719 0
M  V30 23 C -2.682 1.5579 -4.5055 0
M  V30 24 N 0.2341 -6.314 1.9588 0
M  V30 25 H 1.8721 4.012 3.6483 0
M  V30 26 H 4.8103 1.3371 2.0617 0
M  V30 27 H 0.0747 2.7312 2.5361 0
M  V30 28 H 3.0571 0.0308 0.9347 0
M  V30 29 H 0.9773 0.8618 -1.0748 0
M  V30 30 H -0.0285 2.1387 -0.4 0
M  V30 31 H -2.2343 -0.6141 2.6898 0
M  V30 32 H -0.7514 -0.1544 3.5986 0
M  V30 33 H 1.8369 -1.5036 -0.5624 0
M  V30 34 H -1.08 -0.5828 -1.2863 0
M  V30 35 H -2.0601 0.7298 -0.6251 0
M  V30 36 H -1.1369 -3.2667 3.045 0
M  V30 37 H 1.7495 -3.9343 -0.1084 0
M  V30 38 H -1.2787 2.2228 -2.4702 0
M  V30 39 H -0.3895 0.8857 -3.1983 0
M  V30 40 H -2.51 -1.3219 -2.7857 0
M  V30 41 H -1.643 -0.945 -4.2924 0
M  V30 42 H -3.417 -0.9332 -4.2277 0
M  V30 43 H -1.8585 1.4282 -5.2172 0
M  V30 44 H -2.7478 2.6197 -4.2421 0
M  V30 45 H -3.6203 1.3058 -5.0124 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 3 21 24
M  V30 24 1 6 7
M  V30 25 1 12 13
M  V30 26 1 17 19
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01175

>  <SMILES>
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

$$$$
DB00908
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8425 -1.602 -4.1693 0
M  V30 2 C 1.9186 -2.201 -2.9434 0
M  V30 3 C 2.0907 -2.4239 -5.3034 0
M  V30 4 C 1.6837 -1.351 -1.8589 0
M  V30 5 C 2.1987 -3.5371 -2.7003 0
M  V30 6 C 1.7218 -1.812 -0.5179 0
M  V30 7 C 2.2402 -4.0064 -1.3836 0
M  V30 8 C 2.0092 -3.1789 -0.2944 0
M  V30 9 C 1.4893 -0.9946 0.6255 0
M  V30 10 N 2.069 -3.7285 0.9273 0
M  V30 11 C 1.5563 -1.5882 1.8935 0
M  V30 12 C 1.1473 0.4874 0.5084 0 CFG=2
M  V30 13 C 1.8471 -2.9329 1.9905 0
M  V30 14 O 1.5344 1.1615 1.7112 0
M  V30 15 C -0.3628 0.718 0.172 0 CFG=2
M  V30 16 N -0.6825 2.103 -0.3215 0 CFG=2
M  V30 17 C -1.3343 0.3161 1.3089 0
M  V30 18 C -0.857 3.051 0.8122 0
M  V30 19 C -1.991 2.0208 -1.0258 0
M  V30 20 C -2.5436 1.2733 1.3125 0 CFG=1
M  V30 21 C -2.0665 2.6894 1.7127 0 CFG=1
M  V30 22 C -3.066 1.3675 -0.1356 0
M  V30 23 C -1.7317 2.8062 3.1813 0
M  V30 24 C -2.413 3.5688 4.0465 0
M  V30 25 H 3.108 -2.8285 -5.2826 0
M  V30 26 H 1.9994 -1.7978 -6.1962 0
M  V30 27 H 1.3475 -3.2244 -5.3804 0
M  V30 28 H 1.4663 -0.3094 -2.0837 0
M  V30 29 H 2.3894 -4.2441 -3.5001 0
M  V30 30 H 2.4607 -5.0564 -1.2015 0
M  V30 31 H 1.3877 -1.0104 2.7974 0
M  V30 32 H 1.7722 0.9167 -0.284 0
M  V30 33 H 1.9106 -3.4225 2.958 0
M  V30 34 H 1.7795 2.0616 1.4362 0
M  V30 35 H -0.5713 0.0477 -0.6744 0
M  V30 36 H -1.6833 -0.7098 1.1361 0
M  V30 37 H -0.8457 0.3188 2.2878 0
M  V30 38 H -1.0136 4.0577 0.4005 0
M  V30 39 H 0.0673 3.1405 1.3877 0
M  V30 40 H -1.8803 1.4519 -1.9573 0
M  V30 41 H -2.3113 3.0246 -1.3336 0
M  V30 42 H -3.3276 0.9061 1.9839 0
M  V30 43 H -2.8802 3.3937 1.4859 0
M  V30 44 H -3.3089 0.3658 -0.5101 0
M  V30 45 H -3.9875 1.9605 -0.1715 0
M  V30 46 H -0.8786 2.2387 3.5502 0
M  V30 47 H -3.2711 4.1587 3.7397 0
M  V30 48 H -2.123 3.6148 5.0922 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 7 8
M  V30 25 2 11 13
M  V30 26 1 20 21
M  V30 27 1 20 22
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 15 35
M  V30 39 1 17 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00908

>  <SMILES>
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1

$$$$
DB01502
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1765 -2.197 -1.6474 0
M  V30 2 C 2.1897 -1.607 -1.2663 0
M  V30 3 N 2.1316 -0.5519 -0.3569 0
M  V30 4 C 3.5709 -2.0041 -1.7773 0
M  V30 5 C 3.2684 0.1782 0.0557 0
M  V30 6 C 0.8411 -0.1641 0.2347 0
M  V30 7 C 3.5295 -3.2462 -2.6527 0
M  V30 8 C 3.8482 -0.0862 1.2988 0
M  V30 9 C 3.8019 1.1705 -0.7708 0
M  V30 10 C 0.1806 1.0755 -0.4371 0 CFG=2
M  V30 11 C 4.9674 0.6375 1.7108 0
M  V30 12 C 4.921 1.8925 -0.3555 0
M  V30 13 N -0.9522 1.5767 0.3917 0
M  V30 14 C -0.181 0.8006 -1.9044 0
M  V30 15 C 5.5032 1.6252 0.8838 0
M  V30 16 C -2.1718 0.7485 0.2911 0
M  V30 17 C -1.2356 2.9859 0.1034 0
M  V30 18 C -3.1542 0.9891 1.4518 0
M  V30 19 C -4.3369 0.0514 1.3824 0
M  V30 20 C -5.4823 0.4046 0.6564 0
M  V30 21 C -4.2915 -1.1965 2.0178 0
M  V30 22 C -6.5658 -0.4712 0.5762 0
M  V30 23 C -5.376 -2.071 1.9358 0
M  V30 24 C -6.5128 -1.708 1.2161 0
M  V30 25 H 4.2291 -2.1968 -0.9238 0
M  V30 26 H 3.9838 -1.1762 -2.3621 0
M  V30 27 H 0.1647 -1.0247 0.1894 0
M  V30 28 H 1.0053 0.039 1.3013 0
M  V30 29 H 4.5367 -3.5061 -2.9921 0
M  V30 30 H 2.9028 -3.0846 -3.5359 0
M  V30 31 H 3.122 -4.1009 -2.1028 0
M  V30 32 H 3.4354 -0.8548 1.9468 0
M  V30 33 H 3.3502 1.3872 -1.735 0
M  V30 34 H 0.9471 1.8614 -0.4403 0
M  V30 35 H 5.421 0.4326 2.6771 0
M  V30 36 H 5.3382 2.6649 -0.9963 0
M  V30 37 H -0.6716 1.6628 -2.3666 0
M  V30 38 H 0.7195 0.6004 -2.4938 0
M  V30 39 H -0.8439 -0.0645 -2.0061 0
M  V30 40 H 6.3746 2.1893 1.2072 0
M  V30 41 H -1.9008 -0.3132 0.3134 0
M  V30 42 H -2.6792 0.9163 -0.668 0
M  V30 43 H -1.6602 3.1332 -0.895 0
M  V30 44 H -1.9314 3.4068 0.8357 0
M  V30 45 H -0.3248 3.5903 0.1821 0
M  V30 46 H -2.6417 0.8543 2.4131 0
M  V30 47 H -3.5271 2.0198 1.4484 0
M  V30 48 H -5.537 1.3647 0.1487 0
M  V30 49 H -3.4089 -1.4954 2.5789 0
M  V30 50 H -7.4512 -0.1892 0.0126 0
M  V30 51 H -5.3325 -3.0369 2.432 0
M  V30 52 H -7.3563 -2.3901 1.1521 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 12 15
M  V30 25 1 23 24
M  V30 26 1 4 25
M  V30 27 1 4 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 9 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 14 39
M  V30 41 1 15 40
M  V30 42 1 16 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 20 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 24 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01502

>  <SMILES>
CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01588
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4117 1.055 3.493 0
M  V30 2 C 2.7137 0.7939 1.9436 0
M  V30 3 C 1.7363 -0.1825 1.7804 0
M  V30 4 C 3.1385 1.5516 0.8578 0
M  V30 5 C 1.1581 -0.392 0.5169 0
M  V30 6 C 2.5796 1.3318 -0.404 0
M  V30 7 C 0.1431 -1.477 0.3881 0
M  V30 8 C 1.5782 0.3652 -0.5914 0
M  V30 9 N 0.1786 -2.3818 -0.5348 0
M  V30 10 C -0.9706 -1.5453 1.3871 0
M  V30 11 N 1.046 0.1714 -1.897 0
M  V30 12 C 1.2134 -2.285 -1.5704 0
M  V30 13 C -1.5195 -0.3838 1.9464 0
M  V30 14 C -1.4913 -2.7959 1.7409 0
M  V30 15 C 0.8838 -1.0948 -2.4664 0
M  V30 16 C 0.5313 1.3278 -2.6293 0
M  V30 17 C -2.5604 -0.4788 2.873 0
M  V30 18 C -2.5317 -2.8863 2.6672 0
M  V30 19 O 0.4897 -1.2602 -3.6233 0
M  V30 20 C -0.8752 1.6274 -2.1933 0
M  V30 21 C -3.0623 -1.7286 3.2354 0
M  V30 22 C -1.4552 3.0037 -2.4014 0
M  V30 23 C -1.157 2.5194 -1.0094 0
M  V30 24 H 1.4377 -0.7891 2.6326 0
M  V30 25 H 3.9135 2.3046 0.9803 0
M  V30 26 H 2.959 1.9115 -1.2424 0
M  V30 27 H 2.227 -2.218 -1.1608 0
M  V30 28 H 1.1801 -3.1931 -2.1821 0
M  V30 29 H -1.1631 0.6013 1.6598 0
M  V30 30 H -1.0893 -3.7031 1.2949 0
M  V30 31 H 1.1841 2.1959 -2.4933 0
M  V30 32 H 0.524 1.1146 -3.7041 0
M  V30 33 H -2.9874 0.4225 3.3061 0
M  V30 34 H -2.9313 -3.86 2.9392 0
M  V30 35 H -1.5372 0.784 -2.3657 0
M  V30 36 H -3.8759 -1.8008 3.9532 0
M  V30 37 H -0.8232 3.7807 -2.8159 0
M  V30 38 H -2.4944 3.0721 -2.7046 0
M  V30 39 H -0.3257 2.9751 -0.4845 0
M  V30 40 H -1.9969 2.2619 -0.3736 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 6 8
M  V30 24 1 12 15
M  V30 25 1 18 21
M  V30 26 1 22 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 12 27
M  V30 31 1 12 28
M  V30 32 1 13 29
M  V30 33 1 14 30
M  V30 34 1 16 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 20 35
M  V30 39 1 21 36
M  V30 40 1 22 37
M  V30 41 1 22 38
M  V30 42 1 23 39
M  V30 43 1 23 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01588

>  <SMILES>
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1

$$$$
DB01253
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8783 1.6773 2.7167 0
M  V30 2 C -0.0707 0.8049 2.413 0
M  V30 3 N 1.2292 0.7905 2.8813 0
M  V30 4 C -0.3897 -0.3637 1.4721 0 CFG=2
M  V30 5 C 1.7947 1.8638 3.6954 0 CFG=2
M  V30 6 C 0.1588 -0.0715 0.0937 0
M  V30 7 C -1.9102 -0.6133 1.4278 0
M  V30 8 C 3.3177 1.6788 3.8234 0
M  V30 9 C 1.165 1.9215 5.0862 0
M  V30 10 C -0.5558 -0.3113 -1.0244 0
M  V30 11 N -2.327 -1.5514 0.3626 0
M  V30 12 O 3.9016 1.5235 2.5294 0
M  V30 13 C -0.0549 0.0978 -2.361 0
M  V30 14 C -1.9681 -0.9798 -0.9717 0 CFG=2
M  V30 15 C -1.8005 -2.8939 0.6004 0
M  V30 16 C -0.7323 -0.4829 -3.4437 0
M  V30 17 C 0.9637 1.011 -2.6654 0
M  V30 18 C -2.2814 -1.9712 -2.1556 0
M  V30 19 C -0.418 -0.1713 -4.7568 0
M  V30 20 C -1.7831 -1.4265 -3.4478 0
M  V30 21 C 1.283 1.3157 -3.9966 0
M  V30 22 N -1.2791 -0.9044 -5.5451 0
M  V30 23 C 0.5982 0.732 -5.0728 0
M  V30 24 C -2.1103 -1.6738 -4.7605 0
M  V30 25 H 1.8934 0.1588 2.4481 0
M  V30 26 H 0.1182 -1.2545 1.8639 0
M  V30 27 H 1.5906 2.7992 3.1603 0
M  V30 28 H 1.1489 0.3711 0.0449 0
M  V30 29 H -2.4569 0.329 1.2833 0
M  V30 30 H -2.2501 -0.9858 2.4033 0
M  V30 31 H 3.5564 0.7814 4.4043 0
M  V30 32 H 3.7714 2.5481 4.3108 0
M  V30 33 H 1.6221 2.7147 5.6872 0
M  V30 34 H 0.0909 2.1237 5.0359 0
M  V30 35 H 1.2949 0.972 5.6173 0
M  V30 36 H 4.867 1.5278 2.6522 0
M  V30 37 H -2.6665 -0.1392 -1.1185 0
M  V30 38 H -2.3318 -3.6316 -0.0094 0
M  V30 39 H -1.9725 -3.1995 1.6393 0
M  V30 40 H -0.7285 -2.9796 0.3946 0
M  V30 41 H 1.51 1.5148 -1.8731 0
M  V30 42 H -3.3605 -2.1582 -2.2068 0
M  V30 43 H -1.7792 -2.9335 -2.005 0
M  V30 44 H 2.0764 2.0324 -4.1998 0
M  V30 45 H -1.2904 -0.8827 -6.5551 0
M  V30 46 H 0.8482 0.9799 -6.0984 0
M  V30 47 H -2.8458 -2.3273 -5.2097 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 11 14
M  V30 25 1 18 20
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 12 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 21 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 24 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01253

>  <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO

$$$$
DB01163
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.0532 -1.2964 -0.486 0
M  V30 2 C -0.6225 -2.4043 -1.9534 0
M  V30 3 C -0.2761 -2.4385 0.7419 0 CFG=1
M  V30 4 C 0.0222 -3.6953 -1.3828 0 CFG=1
M  V30 5 C -1.8922 -2.5972 -2.7897 0
M  V30 6 C 0.4055 -1.6239 -2.7931 0
M  V30 7 N 0.5555 -3.2987 -0.0779 0
M  V30 8 C 1.0371 -1.948 1.4143 0 CFG=1
M  V30 9 C -1.0126 -4.8505 -1.2734 0
M  V30 10 C 1.7341 -2.7617 0.283 0
M  V30 11 N 1.2843 -0.4597 1.3545 0
M  V30 12 O -1.6713 -4.8833 -0.1915 0
M  V30 13 O -1.0684 -5.6072 -2.2808 0 CHG=-1
M  V30 14 O 2.8457 -2.7767 -0.1909 0
M  V30 15 C 0.4946 0.3973 1.9655 0
M  V30 16 N 0.5752 1.7223 1.902 0 CHG=1
M  V30 17 C 1.6038 2.3953 1.0661 0
M  V30 18 C -0.4188 2.5308 2.6439 0
M  V30 19 C 1.3569 3.888 0.8736 0
M  V30 20 C -1.5294 2.9995 1.7121 0
M  V30 21 C 0.0763 4.2438 0.1126 0
M  V30 22 C -1.1057 3.2907 0.2736 0
M  V30 23 H -0.9695 -2.9617 1.4049 0
M  V30 24 H 0.862 -4.0283 -2.0049 0
M  V30 25 H -2.7093 -3.0446 -2.213 0
M  V30 26 H -1.6945 -3.2434 -3.6524 0
M  V30 27 H -2.2617 -1.6428 -3.1845 0
M  V30 28 H -0.0059 -0.677 -3.1628 0
M  V30 29 H 1.3159 -1.3928 -2.2296 0
M  V30 30 H 0.7061 -2.2098 -3.6697 0
M  V30 31 H 1.2277 -2.3496 2.4153 0
M  V30 32 H 2.03 -0.1552 0.7388 0
M  V30 33 H -0.3044 -0.0228 2.5672 0
M  V30 34 H 1.6349 1.9056 0.0859 0
M  V30 35 H 2.5733 2.2447 1.5537 0
M  V30 36 H -0.8455 1.9378 3.4623 0
M  V30 37 H 0.0844 3.3717 3.1303 0
M  V30 38 H 2.2067 4.3144 0.3252 0
M  V30 39 H 1.3624 4.4023 1.841 0
M  V30 40 H -2.0073 3.8853 2.1474 0
M  V30 41 H -2.3044 2.2231 1.6765 0
M  V30 42 H -0.23 5.2577 0.3985 0
M  V30 43 H 0.3153 4.2944 -0.9576 0
M  V30 44 H -0.8786 2.3453 -0.2351 0
M  V30 45 H -1.9663 3.7094 -0.2632 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 4 7
M  V30 23 1 8 10
M  V30 24 1 21 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 8 31
M  V30 34 1 11 32
M  V30 35 1 15 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01163

>  <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

$$$$
DB01036
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1754 1.097 2.9013 0
M  V30 2 C 1.7394 1.4333 1.7025 0
M  V30 3 C 0.9262 1.5246 0.566 0
M  V30 4 C 3.1119 1.671 1.63 0
M  V30 5 C 1.5363 1.8556 -0.6587 0
M  V30 6 C -0.578 1.259 0.6363 0 CFG=1
M  V30 7 C 3.6967 2.0 0.4071 0
M  V30 8 C 2.9166 2.0824 -0.7494 0
M  V30 9 C -1.3884 2.4762 0.175 0
M  V30 10 C -0.9462 -0.0667 -0.0822 0
M  V30 11 C 3.5342 2.4713 -2.0598 0
M  V30 12 C -1.4684 3.5925 1.0278 0
M  V30 13 C -2.0407 2.5429 -1.0656 0
M  V30 14 C -0.3343 -1.2981 0.6108 0
M  V30 15 C -2.1833 4.7324 0.6563 0
M  V30 16 C -2.7569 3.6845 -1.436 0
M  V30 17 N -0.821 -2.6093 0.1327 0
M  V30 18 C -2.829 4.7775 -0.5758 0
M  V30 19 C -0.5488 -2.9175 -1.2982 0
M  V30 20 C -0.4075 -3.7528 0.998 0
M  V30 21 C -1.6993 -2.4493 -2.1969 0
M  V30 22 C 0.8125 -2.4627 -1.8392 0
M  V30 23 C -0.1672 -3.4434 2.4866 0
M  V30 24 C -1.4918 -4.8446 0.9347 0
M  V30 25 H 1.8665 1.1002 3.5835 0
M  V30 26 H 3.7413 1.6059 2.512 0
M  V30 27 H 0.9255 1.9438 -1.5555 0
M  V30 28 H -0.8742 1.1169 1.6848 0
M  V30 29 H 4.7662 2.1918 0.3622 0
M  V30 30 H -2.0386 -0.1793 -0.0855 0
M  V30 31 H -0.6192 -0.0149 -1.1234 0
M  V30 32 H 3.0122 1.9913 -2.8942 0
M  V30 33 H 3.4862 3.557 -2.1884 0
M  V30 34 H 4.5816 2.1556 -2.108 0
M  V30 35 H -0.9637 3.5753 1.9924 0
M  V30 36 H -2.0024 1.7127 -1.7652 0
M  V30 37 H 0.76 -1.2632 0.5704 0
M  V30 38 H -0.6169 -1.1857 1.6627 0
M  V30 39 H -2.233 5.5839 1.3294 0
M  V30 40 H -3.2587 3.7193 -2.3994 0
M  V30 41 H -3.3859 5.6639 -0.8664 0
M  V30 42 H -0.5484 -4.0071 -1.4265 0
M  V30 43 H 0.5363 -4.169 0.6217 0
M  V30 44 H -2.6635 -2.7931 -1.806 0
M  V30 45 H -1.5878 -2.8732 -3.2015 0
M  V30 46 H -1.7463 -1.3653 -2.3119 0
M  V30 47 H 0.9712 -2.8662 -2.8456 0
M  V30 48 H 0.9007 -1.376 -1.9121 0
M  V30 49 H 1.6287 -2.8322 -1.2094 0
M  V30 50 H 0.6774 -2.7604 2.6251 0
M  V30 51 H 0.0802 -4.3603 3.034 0
M  V30 52 H -1.0562 -3.0102 2.9581 0
M  V30 53 H -1.2051 -5.7095 1.5436 0
M  V30 54 H -2.4492 -4.4706 1.3159 0
M  V30 55 H -1.6597 -5.2156 -0.0803 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 7 8
M  V30 25 1 16 18
M  V30 26 1 1 25
M  V30 27 1 4 26
M  V30 28 1 5 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 11 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 21 45
M  V30 47 1 21 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 24 53
M  V30 55 1 24 54
M  V30 56 1 24 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01036

>  <SMILES>
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C

$$$$
DB01426
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.517 -1.2173 -2.6795 0
M  V30 2 C -1.898 -0.0108 -2.278 0 CFG=1
M  V30 3 N -1.5871 -0.0903 -0.84 0 CFG=1
M  V30 4 C -0.6289 0.2587 -3.1422 0 CFG=2
M  V30 5 C -0.6823 -1.2553 -0.5311 0 CFG=2
M  V30 6 C -0.8772 1.1707 -0.4932 0 CFG=2
M  V30 7 C 0.6058 0.0734 -2.2119 0 CFG=2
M  V30 8 C -0.6997 1.6306 -3.8405 0
M  V30 9 C 0.0315 -1.1747 0.8537 0 CFG=2
M  V30 10 C 0.4268 -1.3332 -1.6166 0
M  V30 11 C 0.5754 1.1302 -1.0693 0 CFG=2
M  V30 12 C -0.7095 1.2431 1.0108 0
M  V30 13 C 0.5101 1.9238 -4.7157 0
M  V30 14 N -0.7008 -1.6456 2.0463 0
M  V30 15 C 0.4644 0.2818 1.204 0 CFG=2
M  V30 16 C 1.4727 0.7994 0.1629 0 CFG=2
M  V30 17 C -0.0083 -1.0203 3.1041 0
M  V30 18 C -1.1991 -2.9942 2.1754 0
M  V30 19 C 0.7464 0.0875 2.6588 0
M  V30 20 O 2.0813 2.0189 0.5983 0
M  V30 21 C 0.0029 -1.3667 4.4436 0
M  V30 22 C 1.5229 0.8379 3.5248 0
M  V30 23 C 0.7884 -0.6178 5.3274 0
M  V30 24 C 1.5453 0.4723 4.8707 0
M  V30 25 H -3.1155 -1.4137 -1.9376 0
M  V30 26 H -2.6449 0.7755 -2.4419 0
M  V30 27 H -0.5727 -0.5006 -3.9354 0
M  V30 28 H -1.2668 -2.1804 -0.5737 0
M  V30 29 H -1.4415 2.0444 -0.84 0
M  V30 30 H 1.5439 0.1245 -2.7734 0
M  V30 31 H -0.8233 2.443 -3.1169 0
M  V30 32 H -1.5937 1.6504 -4.4768 0
M  V30 33 H 0.9318 -1.8098 0.8049 0
M  V30 34 H 0.1381 -2.0476 -2.3987 0
M  V30 35 H 1.3794 -1.7053 -1.2243 0
M  V30 36 H 0.8341 2.1154 -1.4759 0
M  V30 37 H -1.6227 0.9591 1.5484 0
M  V30 38 H -0.4543 2.2617 1.331 0
M  V30 39 H 0.3545 2.8547 -5.2707 0
M  V30 40 H 0.675 1.1211 -5.4411 0
M  V30 41 H 1.4181 2.0441 -4.1176 0
M  V30 42 H 2.2788 0.0914 -0.0511 0
M  V30 43 H -0.3774 -3.7066 2.3048 0
M  V30 44 H -1.8814 -3.083 3.0274 0
M  V30 45 H -1.7662 -3.2883 1.2876 0
M  V30 46 H 2.7396 2.2738 -0.0713 0
M  V30 47 H -0.5793 -2.201 4.816 0
M  V30 48 H 2.0828 1.6991 3.1753 0
M  V30 49 H 0.8083 -0.8804 6.3823 0
M  V30 50 H 2.1419 1.0464 5.5752 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 7 10
M  V30 25 1 7 11
M  V30 26 1 12 15
M  V30 27 1 15 16
M  V30 28 2 17 19
M  V30 29 1 23 24
M  V30 30 1 1 25
M  V30 31 1 2 26
M  V30 32 1 4 27
M  V30 33 1 5 28
M  V30 34 1 6 29
M  V30 35 1 7 30
M  V30 36 1 8 31
M  V30 37 1 8 32
M  V30 38 1 9 33
M  V30 39 1 10 34
M  V30 40 1 10 35
M  V30 41 1 11 36
M  V30 42 1 12 37
M  V30 43 1 12 38
M  V30 44 1 13 39
M  V30 45 1 13 40
M  V30 46 1 13 41
M  V30 47 1 16 42
M  V30 48 1 18 43
M  V30 49 1 18 44
M  V30 50 1 18 45
M  V30 51 1 20 46
M  V30 52 1 21 47
M  V30 53 1 22 48
M  V30 54 1 23 49
M  V30 55 1 24 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 4 5 6 7 9 11 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01426

>  <SMILES>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O

$$$$
DB01615
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.1265 1.6902 -2.4152 0
M  V30 2 C -0.0162 1.9457 -1.046 0
M  V30 3 C -0.777 -0.0016 -2.8505 0
M  V30 4 C 0.6231 0.8886 -0.3677 0
M  V30 5 C 0.192 3.2814 -0.6583 0
M  V30 6 C -0.0763 -0.8822 -2.0011 0
M  V30 7 C -1.2588 -0.4358 -4.0985 0
M  V30 8 N 0.3917 -0.4644 -0.7257 0
M  V30 9 C 1.5358 1.2463 0.6462 0
M  V30 10 C 1.0654 3.6008 0.3794 0
M  V30 11 C 0.1603 -2.1846 -2.4896 0
M  V30 12 C -1.03 -1.7354 -4.539 0
M  V30 13 C 0.5371 -1.505 0.3288 0
M  V30 14 C 1.7543 2.5812 1.0293 0
M  V30 15 C -0.3122 -2.6085 -3.7363 0
M  V30 16 C -0.7889 -2.2572 0.6942 0 CFG=2
M  V30 17 C 2.7251 2.8539 2.1307 0
M  V30 18 N -1.8317 -1.5475 1.476 0
M  V30 19 C -0.4221 -3.5434 1.4593 0
M  V30 20 O 3.2022 1.9186 2.7702 0
M  V30 21 C 3.0934 4.2806 2.4437 0
M  V30 22 C -1.3379 -0.8032 2.6312 0
M  V30 23 C -2.6664 -0.687 0.6395 0
M  V30 24 H -0.3255 4.0874 -1.1762 0
M  V30 25 H -1.8126 0.246 -4.7407 0
M  V30 26 H 2.1332 0.4847 1.141 0
M  V30 27 H 1.1936 4.6452 0.6461 0
M  V30 28 H 0.7366 -2.9035 -1.9159 0
M  V30 29 H -1.402 -2.058 -5.5075 0
M  V30 30 H 1.3014 -2.2235 0.0065 0
M  V30 31 H 0.9436 -1.1129 1.2645 0
M  V30 32 H -0.1121 -3.6215 -4.0761 0
M  V30 33 H -1.2636 -2.6172 -0.2258 0
M  V30 34 H -1.3196 -4.1129 1.7265 0
M  V30 35 H 0.1997 -4.1946 0.8348 0
M  V30 36 H 0.136 -3.3326 2.3772 0
M  V30 37 H 3.4522 4.7889 1.5449 0
M  V30 38 H 2.2358 4.8051 2.8727 0
M  V30 39 H 3.9054 4.2889 3.1776 0
M  V30 40 H -0.7428 0.0703 2.348 0
M  V30 41 H -0.735 -1.4348 3.2906 0
M  V30 42 H -2.1797 -0.4477 3.2371 0
M  V30 43 H -2.1365 0.199 0.2856 0
M  V30 44 H -3.0578 -1.2326 -0.2258 0
M  V30 45 H -3.5401 -0.3456 1.2068 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 6 8
M  V30 24 1 10 14
M  V30 25 1 12 15
M  V30 26 1 5 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01615

>  <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C

$$$$
DB01614
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.7363 -0.7237 -3.0586 0
M  V30 2 C 1.6872 0.6129 -2.5446 0
M  V30 3 C 2.2864 -2.0197 -1.9307 0
M  V30 4 C 0.6671 0.484 -1.5815 0
M  V30 5 C 1.9301 1.8439 -3.1864 0
M  V30 6 C 1.2163 -1.9265 -1.0176 0
M  V30 7 C 3.0756 -3.1853 -2.0117 0
M  V30 8 N 0.4023 -0.7581 -0.9331 0
M  V30 9 C -0.065 1.6594 -1.2918 0
M  V30 10 C 1.1812 2.9778 -2.8852 0
M  V30 11 C 1.0117 -3.0533 -0.1872 0
M  V30 12 C 2.8343 -4.2757 -1.1854 0
M  V30 13 C -0.8594 -0.8655 -0.1617 0
M  V30 14 C 0.1778 2.8905 -1.9285 0
M  V30 15 C 1.8013 -4.2072 -0.2676 0
M  V30 16 C -0.6613 -0.4816 1.3122 0
M  V30 17 C -0.6664 4.0647 -1.5559 0
M  V30 18 C -1.9774 -0.6312 2.085 0
M  V30 19 O -1.6621 3.9041 -0.853 0
M  V30 20 C -0.2837 5.43 -2.0645 0
M  V30 21 N -1.8793 -0.1805 3.4831 0
M  V30 22 C -1.0392 -1.0626 4.2953 0
M  V30 23 C -3.2162 -0.0884 4.0771 0
M  V30 24 H 2.7165 1.9223 -3.9357 0
M  V30 25 H 3.8935 -3.2445 -2.7272 0
M  V30 26 H -0.8472 1.6572 -0.5379 0
M  V30 27 H 1.4003 3.9012 -3.4116 0
M  V30 28 H 0.2349 -3.07 0.5697 0
M  V30 29 H 3.4526 -5.1658 -1.2566 0
M  V30 30 H -1.2819 -1.8755 -0.239 0
M  V30 31 H -1.6528 -0.2569 -0.6142 0
M  V30 32 H 1.6036 -5.0464 0.3943 0
M  V30 33 H -0.3023 0.5506 1.3943 0
M  V30 34 H 0.117 -1.11 1.7555 0
M  V30 35 H -2.7298 -0.0197 1.5695 0
M  V30 36 H -2.3262 -1.6711 2.0367 0
M  V30 37 H 0.7631 5.645 -1.8354 0
M  V30 38 H -0.4691 5.4955 -3.1395 0
M  V30 39 H -0.895 6.1849 -1.56 0
M  V30 40 H -7.0E-4 -1.0517 3.9514 0
M  V30 41 H -1.3989 -2.0977 4.287 0
M  V30 42 H -1.0136 -0.7181 5.3357 0
M  V30 43 H -3.7265 -1.0582 4.0966 0
M  V30 44 H -3.8391 0.6193 3.5189 0
M  V30 45 H -3.1577 0.2925 5.1029 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 6 8
M  V30 24 1 10 14
M  V30 25 1 12 15
M  V30 26 1 5 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01614

>  <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

$$$$
DB01183
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0558 4.4726 -0.2435 0
M  V30 2 C -0.4363 3.4646 0.106 0
M  V30 3 C 0.1637 2.4808 -0.9136 0 CFG=2
M  V30 4 C -0.1654 3.2132 1.5714 0
M  V30 5 O -0.7081 2.4496 -2.0957 0
M  V30 6 C 0.2774 1.0371 -0.4026 0 CFG=2
M  V30 7 C -0.4428 1.7582 1.9357 0
M  V30 8 C -1.5511 1.3979 -1.8296 0
M  V30 9 C -1.0737 0.5827 -0.8275 0
M  V30 10 C 0.4403 0.8201 1.1058 0 CFG=2
M  V30 11 C 1.3428 0.2226 -1.1718 0
M  V30 12 C -2.7668 1.1367 -2.4123 0
M  V30 13 C -1.7969 -0.4648 -0.289 0
M  V30 14 O 1.7991 1.1242 1.4838 0
M  V30 15 C 0.1837 -0.7066 1.3621 0 CFG=1
M  V30 16 C 1.3623 -1.2571 -0.7479 0
M  V30 17 O -3.2638 1.9233 -3.4024 0
M  V30 18 C -3.5122 0.0544 -1.9418 0
M  V30 19 C -3.0377 -0.7358 -0.8706 0
M  V30 20 C -1.2536 -1.167 0.9284 0
M  V30 21 N 1.3301 -1.4285 0.7183 0
M  V30 22 C 1.3672 -2.8499 1.0935 0
M  V30 23 C 2.7424 -3.4214 0.9052 0
M  V30 24 C 3.0233 -4.4974 0.158 0
M  V30 25 H 1.1386 2.8828 -1.2129 0
M  V30 26 H 0.8694 3.4993 1.7851 0
M  V30 27 H -0.8187 3.8635 2.1639 0
M  V30 28 H -0.2265 1.6234 3.0027 0
M  V30 29 H -1.5077 1.5438 1.7942 0
M  V30 30 H 1.1824 0.2737 -2.2567 0
M  V30 31 H 2.3345 0.6583 -0.9922 0
M  V30 32 H 2.2882 0.2785 1.3751 0
M  V30 33 H 0.2825 -0.8796 2.4426 0
M  V30 34 H 2.2794 -1.6965 -1.1579 0
M  V30 35 H 0.5293 -1.7906 -1.222 0
M  V30 36 H -2.6287 2.6583 -3.5058 0
M  V30 37 H -4.4816 -0.1601 -2.3847 0
M  V30 38 H -3.6596 -1.545 -0.4944 0
M  V30 39 H -1.9348 -0.9454 1.7606 0
M  V30 40 H -1.291 -2.2503 0.7761 0
M  V30 41 H 0.6171 -3.4323 0.545 0
M  V30 42 H 1.1349 -2.9589 2.1605 0
M  V30 43 H 3.552 -2.9183 1.4293 0
M  V30 44 H 2.2516 -5.0366 -0.382 0
M  V30 45 H 4.0432 -4.8591 0.0698 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 7 10
M  V30 25 2 8 9
M  V30 26 1 15 20
M  V30 27 1 16 21
M  V30 28 1 18 19
M  V30 29 1 3 25
M  V30 30 1 4 26
M  V30 31 1 4 27
M  V30 32 1 7 28
M  V30 33 1 7 29
M  V30 34 1 11 30
M  V30 35 1 11 31
M  V30 36 1 14 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 16 35
M  V30 40 1 17 36
M  V30 41 1 18 37
M  V30 42 1 19 38
M  V30 43 1 20 39
M  V30 44 1 20 40
M  V30 45 1 22 41
M  V30 46 1 22 42
M  V30 47 1 23 43
M  V30 48 1 24 44
M  V30 49 1 24 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01183

>  <SMILES>
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O

$$$$
DB01461
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8963 0.9478 1.3429 0
M  V30 2 C 1.1378 0.5103 0.4836 0
M  V30 3 O 1.4002 -0.6244 -0.2405 0
M  V30 4 C -0.2776 1.0934 0.0923 0
M  V30 5 C 2.6114 -1.3069 0.1165 0
M  V30 6 O -0.5748 0.8585 -1.3075 0
M  V30 7 C -1.2925 0.2611 0.9303 0
M  V30 8 C -0.4824 2.6096 0.3513 0
M  V30 9 C 2.6548 -2.6708 -0.5935 0
M  V30 10 C 0.2759 1.5209 -2.2409 0
M  V30 11 C -1.3189 0.3858 2.3344 0
M  V30 12 C -2.1788 -0.6528 0.3314 0
M  V30 13 C -1.7818 3.1545 0.2444 0
M  V30 14 C 0.5701 3.5016 0.6195 0
M  V30 15 N 1.9536 -3.7632 0.116 0
M  V30 16 C 0.0144 0.9246 -3.611 0
M  V30 17 C -2.2039 -0.3699 3.1056 0
M  V30 18 C -3.063 -1.4071 1.1061 0
M  V30 19 C -2.0204 4.5171 0.436 0
M  V30 20 C 0.3295 4.8666 0.812 0
M  V30 21 C 2.1292 -5.0227 -0.6111 0
M  V30 22 C 0.5259 -3.4861 0.2925 0
M  V30 23 C -3.0753 -1.2653 2.4914 0
M  V30 24 C -0.9637 5.3728 0.7247 0
M  V30 25 H 2.6881 -1.4339 1.2032 0
M  V30 26 H 3.4544 -0.698 -0.2304 0
M  V30 27 H 2.2627 -2.567 -1.6136 0
M  V30 28 H 3.7121 -2.9541 -0.6693 0
M  V30 29 H 1.3312 1.3898 -1.9832 0
M  V30 30 H 0.0446 2.5903 -2.2678 0
M  V30 31 H -0.6454 1.0775 2.8399 0
M  V30 32 H -2.1878 -0.7888 -0.7482 0
M  V30 33 H -2.6256 2.509 0.003 0
M  V30 34 H 1.602 3.1668 0.6821 0
M  V30 35 H 0.6364 1.4054 -4.3711 0
M  V30 36 H 0.2256 -0.1498 -3.609 0
M  V30 37 H -1.0382 1.0426 -3.8889 0
M  V30 38 H -2.2107 -0.2589 4.187 0
M  V30 39 H -3.7421 -2.1067 0.6255 0
M  V30 40 H -3.032 4.9064 0.3562 0
M  V30 41 H 1.1591 5.5352 1.0292 0
M  V30 42 H 3.1928 -5.2677 -0.7078 0
M  V30 43 H 1.6902 -4.9852 -1.6147 0
M  V30 44 H 1.668 -5.8519 -0.0631 0
M  V30 45 H 0.0264 -3.2633 -0.6569 0
M  V30 46 H 0.372 -2.6499 0.981 0
M  V30 47 H 0.02 -4.3436 0.7512 0
M  V30 48 H -3.7636 -1.8533 3.0927 0
M  V30 49 H -1.1459 6.4334 0.8755 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 18 23
M  V30 25 1 20 24
M  V30 26 1 5 25
M  V30 27 1 5 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 23 48
M  V30 50 1 24 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01461

>  <SMILES>
CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01403
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.6871 0.4803 0.3202 0
M  V30 2 C 2.8603 -1.0744 0.5834 0
M  V30 3 C 2.7443 1.1718 -1.0236 0
M  V30 4 C 1.5947 -1.3731 0.0414 0
M  V30 5 C 3.5332 -2.0128 1.3806 0
M  V30 6 C 1.4827 0.6762 -1.4084 0
M  V30 7 C 3.3107 2.2781 -1.6817 0
M  V30 8 N 0.8818 -0.4236 -0.7385 0
M  V30 9 C 1.0841 -2.6728 0.2636 0
M  V30 10 C 2.981 -3.2684 1.6182 0
M  V30 11 C 0.8509 1.3061 -2.5015 0
M  V30 12 C 2.6525 2.8914 -2.7435 0
M  V30 13 C -0.5945 -0.3842 -0.582 0
M  V30 14 C 1.759 -3.6111 1.0517 0
M  V30 15 C 1.4238 2.4 -3.1584 0
M  V30 16 C -1.0821 0.8 0.2931 0 CFG=1
M  V30 17 O 1.3397 -4.8829 1.3299 0
M  V30 18 C -2.6195 0.9163 0.1451 0
M  V30 19 C -0.676 0.6102 1.7596 0
M  V30 20 C 0.0801 -5.2803 0.8042 0
M  V30 21 N -3.2459 1.9932 0.932 0
M  V30 22 C -4.7055 1.8796 0.8739 0
M  V30 23 C -2.8352 3.323 0.4762 0
M  V30 24 H 4.5012 -1.7741 1.8154 0
M  V30 25 H 4.2783 2.6651 -1.369 0
M  V30 26 H 0.163 -2.963 -0.2259 0
M  V30 27 H 3.5163 -3.9873 2.2329 0
M  V30 28 H -0.0967 0.9425 -2.8848 0
M  V30 29 H 3.1039 3.7414 -3.2478 0
M  V30 30 H -0.9986 -1.3015 -0.1416 0
M  V30 31 H -1.0651 -0.3464 -1.5713 0
M  V30 32 H 0.9085 2.8595 -3.9979 0
M  V30 33 H -0.6247 1.7272 -0.0666 0
M  V30 34 H -3.0532 -0.0423 0.4614 0
M  V30 35 H -2.8735 1.0371 -0.9169 0
M  V30 36 H -1.0884 -0.3183 2.1683 0
M  V30 37 H -1.0292 1.439 2.3814 0
M  V30 38 H 0.4116 0.5763 1.868 0
M  V30 39 H -0.7261 -4.6436 1.1835 0
M  V30 40 H -0.116 -6.3022 1.1427 0
M  V30 41 H 0.096 -5.2898 -0.2904 0
M  V30 42 H -5.0334 0.9116 1.2691 0
M  V30 43 H -5.0875 1.9834 -0.148 0
M  V30 44 H -5.1777 2.6458 1.4991 0
M  V30 45 H -3.0612 3.4839 -0.5839 0
M  V30 46 H -1.7645 3.4846 0.6334 0
M  V30 47 H -3.3436 4.1021 1.0562 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 6 8
M  V30 24 1 10 14
M  V30 25 1 12 15
M  V30 26 1 5 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01403

>  <SMILES>
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

$$$$
DB01108
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3493 -2.5115 -0.4047 0
M  V30 2 C -1.7602 -1.5058 -1.2461 0 CFG=2
M  V30 3 C -2.4004 -2.7537 -1.824 0 CFG=1
M  V30 4 C -0.2311 -1.4253 -1.1835 0 CFG=1
M  V30 5 C -2.5148 -0.2086 -1.1893 0
M  V30 6 C -1.5133 -3.7518 -2.4588 0
M  V30 7 C 0.149 -0.6015 0.0996 0 CFG=2
M  V30 8 C 0.3792 -2.866 -1.1125 0
M  V30 9 C 0.2913 -0.7525 -2.4791 0
M  V30 10 C -2.1205 0.5804 0.0575 0
M  V30 11 O -2.1129 -4.5866 -3.3888 0
M  V30 12 C -0.2045 -3.8371 -2.1239 0
M  V30 13 C -0.5972 0.7751 0.154 0 CFG=1
M  V30 14 C 1.6755 -0.4498 0.3261 0
M  V30 15 C 0.6617 -4.804 -2.706 0
M  V30 16 C -0.204 1.4887 1.4514 0 CFG=1
M  V30 17 C 2.0293 0.3921 1.5655 0
M  V30 18 N 1.3313 -5.6047 -3.2107 0
M  V30 19 C 1.3119 1.7482 1.5502 0 CFG=2
M  V30 20 C -0.8198 2.8492 1.7682 0
M  V30 21 C 1.3486 2.5111 2.8886 0 CFG=2
M  V30 22 C 1.8928 2.6269 0.413 0
M  V30 23 C 0.1334 3.456 2.8138 0
M  V30 24 O 2.5553 3.2224 3.0844 0
M  V30 25 H -3.3707 -2.6529 -2.2994 0
M  V30 26 H -3.5972 -0.3854 -1.1739 0
M  V30 27 H -2.3104 0.3813 -2.0895 0
M  V30 28 H -0.2219 -1.181 0.9603 0
M  V30 29 H 1.4655 -2.8034 -1.2586 0
M  V30 30 H 0.2285 -3.2943 -0.112 0
M  V30 31 H -0.0193 0.2923 -2.5632 0
M  V30 32 H 1.3844 -0.7759 -2.5334 0
M  V30 33 H -0.0893 -1.2584 -3.3735 0
M  V30 34 H -2.48 0.0516 0.9497 0
M  V30 35 H -2.6271 1.5521 0.0371 0
M  V30 36 H -1.4842 -5.2534 -3.7176 0
M  V30 37 H -0.2941 1.3934 -0.6972 0
M  V30 38 H 2.1484 -0.0052 -0.5548 0
M  V30 39 H 2.1323 -1.4376 0.4541 0
M  V30 40 H -0.4976 0.823 2.2806 0
M  V30 41 H 1.7448 -0.1733 2.4625 0
M  V30 42 H 3.1159 0.5294 1.6201 0
M  V30 43 H -1.8367 2.7575 2.1632 0
M  V30 44 H -0.8658 3.4865 0.8781 0
M  V30 45 H 1.2235 1.8189 3.7309 0
M  V30 46 H 2.9735 2.7588 0.5417 0
M  V30 47 H 1.7435 2.1903 -0.5778 0
M  V30 48 H 1.4484 3.627 0.3889 0
M  V30 49 H 0.4201 4.4759 2.5339 0
M  V30 50 H -0.3527 3.5198 3.7938 0
M  V30 51 H 2.462 3.7357 3.9052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 3 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 2 3
M  V30 25 1 8 12
M  V30 26 1 10 13
M  V30 27 1 17 19
M  V30 28 1 21 23
M  V30 29 1 3 25
M  V30 30 1 5 26
M  V30 31 1 5 27
M  V30 32 1 7 28
M  V30 33 1 8 29
M  V30 34 1 8 30
M  V30 35 1 9 31
M  V30 36 1 9 32
M  V30 37 1 9 33
M  V30 38 1 10 34
M  V30 39 1 10 35
M  V30 40 1 11 36
M  V30 41 1 13 37
M  V30 42 1 14 38
M  V30 43 1 14 39
M  V30 44 1 16 40
M  V30 45 1 17 41
M  V30 46 1 17 42
M  V30 47 1 20 43
M  V30 48 1 20 44
M  V30 49 1 21 45
M  V30 50 1 22 46
M  V30 51 1 22 47
M  V30 52 1 22 48
M  V30 53 1 23 49
M  V30 54 1 23 50
M  V30 55 1 24 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 7 13 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01108

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23O[C@@H]2C(O)=C(C[C@]13C)C#N

$$$$
DB01514
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4848 -6.6421 0.5657 0
M  V30 2 N 0.5282 -5.7252 0.2513 0
M  V30 3 N -1.6986 -5.992 0.8308 0
M  V30 4 C -0.0727 -4.54 0.3244 0
M  V30 5 C -1.4135 -4.7014 0.6799 0
M  V30 6 C 0.5918 -3.2349 0.0891 0
M  V30 7 C -2.3781 -3.5916 0.8336 0
M  V30 8 C -0.454 -2.0765 -0.1172 0 CFG=1
M  V30 9 C -1.6208 -2.2396 0.9403 0 CFG=1
M  V30 10 C 0.2386 -0.6861 0.1372 0 CFG=2
M  V30 11 C -0.9995 -2.1711 -1.5666 0
M  V30 12 C -2.6136 -1.0716 0.9107 0
M  V30 13 C -0.7805 0.4959 0.1106 0 CFG=1
M  V30 14 C 1.4714 -0.4166 -0.766 0
M  V30 15 C -1.9132 0.2663 1.1211 0
M  V30 16 C -0.0316 1.804 0.4041 0 CFG=1
M  V30 17 C 2.1201 0.9568 -0.5144 0
M  V30 18 C 1.0951 2.0993 -0.6092 0 CFG=2
M  V30 19 C -0.8275 3.1048 0.4407 0
M  V30 20 C 1.5592 3.5071 -0.1209 0 CFG=2
M  V30 21 C 0.5941 2.2018 -2.0796 0
M  V30 22 C 0.2264 4.2109 0.2486 0
M  V30 23 O 2.1999 4.2429 -1.1601 0
M  V30 24 C 2.5171 3.513 1.0769 0
M  V30 25 H 1.2165 -3.0147 0.9645 0
M  V30 26 H 1.2611 -3.309 -0.7761 0
M  V30 27 H -2.9873 -3.7412 1.7332 0
M  V30 28 H -3.0631 -3.5816 -0.0222 0
M  V30 29 H -1.1453 -2.2276 1.9344 0
M  V30 30 H 0.635 -0.7247 1.1647 0
M  V30 31 H -0.1921 -2.1099 -2.3031 0
M  V30 32 H -1.7134 -1.3765 -1.7979 0
M  V30 33 H -1.5102 -3.1209 -1.7534 0
M  V30 34 H -3.1636 -1.0561 -0.0373 0
M  V30 35 H -3.3633 -1.2044 1.7005 0
M  V30 36 H -1.2406 0.5643 -0.8804 0
M  V30 37 H 1.201 -0.4963 -1.8227 0
M  V30 38 H 2.2356 -1.1819 -0.5889 0
M  V30 39 H -2.6571 1.0677 1.0421 0
M  V30 40 H -1.5147 0.3064 2.143 0
M  V30 41 H 0.412 1.6854 1.4044 0
M  V30 42 H 2.9387 1.1143 -1.2267 0
M  V30 43 H 2.5759 0.9274 0.4824 0
M  V30 44 H -1.57 3.1435 -0.3643 0
M  V30 45 H -1.3626 3.2295 1.3878 0
M  V30 46 H 1.4366 2.3629 -2.7624 0
M  V30 47 H -0.1029 3.0331 -2.2266 0
M  V30 48 H 0.082 1.2994 -2.4223 0
M  V30 49 H 0.324 4.8027 1.1662 0
M  V30 50 H -0.0977 4.9045 -0.5363 0
M  V30 51 H 3.0056 3.7605 -1.413 0
M  V30 52 H 2.1102 2.9963 1.9503 0
M  V30 53 H 2.7493 4.5431 1.3735 0
M  V30 54 H 3.4777 3.0561 0.815 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 4 5
M  V30 25 1 8 9
M  V30 26 1 13 15
M  V30 27 1 17 18
M  V30 28 1 20 22
M  V30 29 1 6 25
M  V30 30 1 6 26
M  V30 31 1 7 27
M  V30 32 1 7 28
M  V30 33 1 9 29
M  V30 34 1 10 30
M  V30 35 1 11 31
M  V30 36 1 11 32
M  V30 37 1 11 33
M  V30 38 1 12 34
M  V30 39 1 12 35
M  V30 40 1 13 36
M  V30 41 1 14 37
M  V30 42 1 14 38
M  V30 43 1 15 39
M  V30 44 1 15 40
M  V30 45 1 16 41
M  V30 46 1 17 42
M  V30 47 1 17 43
M  V30 48 1 19 44
M  V30 49 1 19 45
M  V30 50 1 21 46
M  V30 51 1 21 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 23 51
M  V30 56 1 24 52
M  V30 57 1 24 53
M  V30 58 1 24 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 8 9 10 13 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01514

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NON=C3C[C@]12C

$$$$
DB00919
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2401 -3.8481 2.885 0
M  V30 2 C 0.1575 -2.7099 2.6216 0
M  V30 3 C -0.6765 -1.7329 1.7821 0 CFG=1
M  V30 4 C 1.5111 -2.2266 3.0637 0
M  V30 5 O -0.0819 -1.6672 0.48 0
M  V30 6 O -2.0119 -2.213 1.6771 0
M  V30 7 C -0.6285 -0.3503 2.5115 0 CFG=2
M  V30 8 C 1.3087 -0.9018 3.78 0 CFG=2
M  V30 9 C -0.7123 -0.6303 -0.3116 0 CFG=1
M  V30 10 O -1.1829 0.6995 1.6926 0
M  V30 11 O 0.7029 0.0352 2.8873 0
M  V30 12 C 2.6411 -0.3172 4.2268 0
M  V30 13 C -0.5457 0.7202 0.3985 0 CFG=2
M  V30 14 C -0.0455 -0.5837 -1.7088 0 CFG=1
M  V30 15 C -1.1568 1.8587 -0.4219 0 CFG=1
M  V30 16 N -0.16 -1.9214 -2.3373 0
M  V30 17 C -0.6587 0.5663 -2.5531 0 CFG=2
M  V30 18 O -0.9174 3.1063 0.2571 0
M  V30 19 C -0.5258 1.9299 -1.8337 0 CFG=1
M  V30 20 C 0.7261 -2.0974 -3.4755 0
M  V30 21 O -2.0522 0.3359 -2.8049 0
M  V30 22 N -1.218 3.0071 -2.5945 0
M  V30 23 C -0.4227 3.4872 -3.7186 0
M  V30 24 H 2.1373 -2.1195 2.1715 0
M  V30 25 H 1.9654 -2.9688 3.7276 0
M  V30 26 H -1.9344 -3.1869 1.6609 0
M  V30 27 H -1.2473 -0.3829 3.4165 0
M  V30 28 H 0.6629 -1.0243 4.6591 0
M  V30 29 H -1.7766 -0.8817 -0.4137 0
M  V30 30 H 2.4869 0.6481 4.7209 0
M  V30 31 H 3.2959 -0.1289 3.3687 0
M  V30 32 H 3.1563 -0.9864 4.9223 0
M  V30 33 H 0.5177 0.9363 0.5685 0
M  V30 34 H 1.0237 -0.3819 -1.5538 0
M  V30 35 H -2.2464 1.7397 -0.4774 0
M  V30 36 H 0.0473 -2.6254 -1.6257 0
M  V30 37 H -0.1578 0.6135 -3.5255 0
M  V30 38 H -1.1972 2.9493 1.1813 0
M  V30 39 H 0.5337 2.195 -1.7179 0
M  V30 40 H 0.629 -3.1197 -3.8541 0
M  V30 41 H 0.4689 -1.4251 -4.2987 0
M  V30 42 H 1.7737 -1.9431 -3.1984 0
M  V30 43 H -2.3873 1.1911 -3.1464 0
M  V30 44 H -1.3472 3.7864 -1.9366 0
M  V30 45 H -0.9538 4.3081 -4.2104 0
M  V30 46 H -0.2691 2.7058 -4.468 0
M  V30 47 H 0.5497 3.8679 -3.3907 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 8 11
M  V30 24 1 10 13
M  V30 25 1 17 19
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 3 7 8 9 13 14 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00919

>  <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

$$$$
DB01547
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4004 2.565 0.6408 0
M  V30 2 C -0.7748 1.8474 0.6181 0
M  V30 3 C 0.7461 3.018 1.9497 0
M  V30 4 C -1.988 2.4437 1.0292 0
M  V30 5 C -0.7283 0.5133 0.1399 0
M  V30 6 O -1.9435 3.7703 1.3773 0
M  V30 7 C -3.1453 1.6699 1.069 0
M  V30 8 C -1.9069 -0.2624 0.2572 0
M  V30 9 C 0.5722 -0.151 -0.4087 0 CFG=1
M  V30 10 C -3.1841 4.4526 1.503 0
M  V30 11 C -3.0998 0.3269 0.7039 0
M  V30 12 C -1.9455 -1.7411 -0.0747 0
M  V30 13 C 0.2463 -1.4328 -1.2455 0 CFG=1
M  V30 14 C 1.4093 0.8493 -1.2782 0
M  V30 15 C 1.3908 -0.6087 0.8388 0
M  V30 16 C -0.5605 -2.3909 -0.3251 0 CFG=1
M  V30 17 O -0.5934 -1.1099 -2.3797 0
M  V30 18 C 1.4956 -2.1152 -1.8584 0
M  V30 19 C 2.159 0.2581 -2.4768 0 CFG=1
M  V30 20 C 0.6407 -1.6273 1.7104 0
M  V30 21 N 0.0539 -2.7498 0.9773 0
M  V30 22 C 2.6344 -1.1593 -2.2303 0
M  V30 23 O 1.2859 0.2601 -3.6097 0
M  V30 24 C 0.9039 -3.9289 0.973 0
M  V30 25 H 0.4351 4.058 2.0838 0
M  V30 26 H 1.837 2.9867 2.0323 0
M  V30 27 H 0.3336 2.3863 2.7452 0
M  V30 28 H -4.0962 2.0724 1.3995 0
M  V30 29 H -3.7915 4.351 0.5974 0
M  V30 30 H -2.9672 5.5165 1.6396 0
M  V30 31 H -3.7303 4.1101 2.3877 0
M  V30 32 H -4.0076 -0.2701 0.7691 0
M  V30 33 H -2.5678 -1.8658 -0.9712 0
M  V30 34 H -2.4603 -2.2816 0.7314 0
M  V30 35 H 2.1523 1.3394 -0.6359 0
M  V30 36 H 0.7568 1.6389 -1.6738 0
M  V30 37 H 2.3461 -1.0494 0.5356 0
M  V30 38 H 1.6515 0.2515 1.4672 0
M  V30 39 H -0.7782 -3.3172 -0.8747 0
M  V30 40 H -0.1227 -0.4437 -2.9256 0
M  V30 41 H 1.9219 -2.8749 -1.2061 0
M  V30 42 H 1.1934 -2.6542 -2.767 0
M  V30 43 H 3.0049 0.9085 -2.7266 0
M  V30 44 H -0.1597 -1.1185 2.2607 0
M  V30 45 H 1.3157 -1.9864 2.4986 0
M  V30 46 H 3.1359 -1.5508 -3.1239 0
M  V30 47 H 3.3871 -1.1546 -1.4335 0
M  V30 48 H 1.8306 0.0657 -4.3945 0
M  V30 49 H 0.4825 -4.73 0.3566 0
M  V30 50 H 1.9239 -3.7249 0.6386 0
M  V30 51 H 0.9756 -4.3323 1.9898 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 8 11
M  V30 25 1 13 16
M  V30 26 1 19 22
M  V30 27 1 20 21
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 3 27
M  V30 31 1 7 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 14 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 24 49
M  V30 53 1 24 50
M  V30 54 1 24 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 13 16 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01547

>  <SMILES>
[H][C@]12CC3=C(C(OC)=C(OC)C=C3)[C@@]3(CCN1C)C[C@H](O)CC[C@@]23O

$$$$
DB00963
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.7806 6.2426 -1.5376 0
M  V30 2 C 1.2818 4.4194 -1.5368 0
M  V30 3 C 1.1305 3.7448 -0.3253 0
M  V30 4 C 1.0759 3.7585 -2.7469 0
M  V30 5 C 0.762 2.3964 -0.3216 0
M  V30 6 C 0.708 2.411 -2.7449 0
M  V30 7 C 0.535 1.73 -1.5328 0
M  V30 8 C 0.1544 0.2933 -1.5748 0
M  V30 9 O 0.5208 -0.398 -2.5229 0
M  V30 10 C -0.6482 -0.3182 -0.4815 0
M  V30 11 C -0.2826 -1.5775 0.0466 0
M  V30 12 C -1.7814 0.3629 -0.012 0
M  V30 13 N 0.8722 -2.227 -0.3953 0
M  V30 14 C -1.023 -2.0854 1.135 0
M  V30 15 C -2.5273 -0.1699 1.0333 0
M  V30 16 C -2.1434 -1.3777 1.6109 0
M  V30 17 C -0.6417 -3.3786 1.8173 0
M  V30 18 C 0.6316 -3.2589 2.6135 0
M  V30 19 O 0.8494 -2.4933 3.5389 0
M  V30 20 O 1.5785 -4.1356 2.2163 0
M  V30 21 H 1.3056 4.2552 0.6187 0
M  V30 22 H 1.2034 4.2776 -3.6934 0
M  V30 23 H 0.6761 1.8777 0.6304 0
M  V30 24 H 0.557 1.8921 -3.6898 0
M  V30 25 H -2.0899 1.3063 -0.4554 0
M  V30 26 H 1.2249 -1.9262 -1.3074 0
M  V30 27 H 1.0603 -3.1904 -0.1542 0
M  V30 28 H -3.4014 0.3583 1.4067 0
M  V30 29 H -2.7243 -1.7668 2.4456 0
M  V30 30 H -1.4261 -3.7158 2.5057 0
M  V30 31 H -0.5501 -4.1735 1.0673 0
M  V30 32 H 2.3416 -3.9255 2.7959 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 6 7
M  V30 21 1 15 16
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 20 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00963

>  <SMILES>
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1

$$$$
DB01237
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.957 -3.9175 3.037 0
M  V30 2 C 2.2157 -2.3995 2.1886 0
M  V30 3 C 1.4373 -2.5578 1.0454 0
M  V30 4 C 2.4528 -1.1303 2.7121 0
M  V30 5 C 0.8902 -1.435 0.4211 0
M  V30 6 C 1.9032 -0.008 2.087 0
M  V30 7 C 1.109 -0.1459 0.9365 0
M  V30 8 C 0.5251 1.0877 0.2579 0 CFG=2
M  V30 9 O -0.7212 0.7793 -0.3812 0
M  V30 10 C 1.4751 1.674 -0.7771 0
M  V30 11 C -1.8387 0.8591 0.5048 0
M  V30 12 C 1.5125 1.1856 -2.0934 0
M  V30 13 C 2.3625 2.703 -0.4197 0
M  V30 14 C -3.0841 0.2578 -0.1724 0
M  V30 15 C 2.4033 1.7168 -3.0276 0
M  V30 16 C 3.2533 3.2332 -1.3554 0
M  V30 17 N -3.0079 -1.197 -0.4316 0
M  V30 18 C 3.2728 2.7405 -2.6584 0
M  V30 19 C -4.1133 -1.6102 -1.2983 0
M  V30 20 C -3.0252 -1.9793 0.8044 0
M  V30 21 H 1.2498 -3.5438 0.6298 0
M  V30 22 H 3.0651 -1.0034 3.6007 0
M  V30 23 H 0.2794 -1.5675 -0.4715 0
M  V30 24 H 2.1029 0.9773 2.502 0
M  V30 25 H 0.3323 1.861 1.0149 0
M  V30 26 H -2.0294 1.9178 0.7168 0
M  V30 27 H -1.6258 0.3613 1.4561 0
M  V30 28 H 0.8384 0.3858 -2.3949 0
M  V30 29 H 2.3669 3.0986 0.5929 0
M  V30 30 H -3.97 0.4885 0.4329 0
M  V30 31 H -3.2016 0.7734 -1.1345 0
M  V30 32 H 2.417 1.329 -4.0425 0
M  V30 33 H 3.9342 4.0296 -1.067 0
M  V30 34 H 3.9665 3.1524 -3.3861 0
M  V30 35 H -4.074 -1.078 -2.2552 0
M  V30 36 H -5.0907 -1.4237 -0.8385 0
M  V30 37 H -4.0406 -2.6778 -1.5342 0
M  V30 38 H -3.9239 -1.7875 1.4016 0
M  V30 39 H -2.1473 -1.7711 1.4226 0
M  V30 40 H -2.9867 -3.0515 0.5801 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 16 18
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 8 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 18 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01237

>  <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1

$$$$
DB01053
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.0814 1.3846 1.6292 0
M  V30 2 C 1.1495 0.004 1.8857 0
M  V30 3 C 0.9941 2.3146 0.453 0 CFG=1
M  V30 4 C 2.4876 0.4779 1.2726 0 CFG=1
M  V30 5 C 1.208 -0.32 3.3824 0
M  V30 6 C 0.6129 -1.2265 1.1347 0
M  V30 7 N 2.1397 1.4402 0.2466 0
M  V30 8 C 0.6689 2.1585 -1.0594 0 CFG=1
M  V30 9 C 3.4169 1.1664 2.2667 0
M  V30 10 C 1.8614 1.1481 -1.0499 0
M  V30 11 N -0.6582 1.5732 -1.3844 0
M  V30 12 O 3.3958 2.3373 2.613 0
M  V30 13 O 4.3122 0.3166 2.8138 0
M  V30 14 O 2.3283 0.2978 -1.7697 0
M  V30 15 C -1.1158 1.477 -2.6784 0
M  V30 16 O -0.5339 1.9971 -3.6265 0
M  V30 17 C -2.4348 0.74 -2.839 0
M  V30 18 C -2.481 -0.5869 -2.116 0
M  V30 19 C -1.6014 -1.6186 -2.4745 0
M  V30 20 C -3.3906 -0.8002 -1.0711 0
M  V30 21 C -1.6264 -2.8366 -1.7946 0
M  V30 22 C -3.4126 -2.0198 -0.3928 0
M  V30 23 C -2.5307 -3.0366 -0.7537 0
M  V30 24 H 1.268 3.323 0.7754 0
M  V30 25 H 3.0351 -0.3479 0.8027 0
M  V30 26 H 1.944 -1.1078 3.579 0
M  V30 27 H 0.2418 -0.683 3.7532 0
M  V30 28 H 1.481 0.5509 3.9885 0
M  V30 29 H -0.3605 -1.5467 1.5248 0
M  V30 30 H 0.4968 -1.0447 0.0617 0
M  V30 31 H 1.3004 -2.073 1.2466 0
M  V30 32 H 0.8764 3.0625 -1.6436 0
M  V30 33 H -1.1855 1.1093 -0.6489 0
M  V30 34 H 4.8464 0.8819 3.4125 0
M  V30 35 H -2.6136 0.5657 -3.9066 0
M  V30 36 H -3.2309 1.4046 -2.4828 0
M  V30 37 H -0.8847 -1.4775 -3.2826 0
M  V30 38 H -4.0905 -0.0209 -0.7767 0
M  V30 39 H -0.9386 -3.6291 -2.0789 0
M  V30 40 H -4.1215 -2.1789 0.4159 0
M  V30 41 H -2.5507 -3.987 -0.2268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 4 7
M  V30 24 1 8 10
M  V30 25 1 22 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 11 33
M  V30 36 1 13 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01053

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O

$$$$
DB01705
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.6261 -1.0176 0.6261 0 CHG=1
M  V30 2 C 0.8823 -2.2716 1.1128 0
M  V30 3 C 1.6164 -0.1552 0.9104 0
M  V30 4 C 2.1253 -2.1855 1.7417 0
M  V30 5 C 0.1537 -3.4514 1.0616 0
M  V30 6 N 2.533 -0.8712 1.5925 0
M  V30 7 C 1.6813 1.3087 0.54 0
M  V30 8 C 2.7318 -3.2765 2.3651 0
M  V30 9 C 0.7476 -4.5631 1.69 0
M  V30 10 C 0.4944 1.7865 -0.2246 0
M  V30 11 C 2.0142 -4.4959 2.3357 0
M  V30 12 N -0.5555 1.0647 -0.5741 0
M  V30 13 N 0.3635 3.086 -0.6632 0
M  V30 14 C 2.5714 -5.7081 2.9811 0
M  V30 15 C -1.3875 1.9238 -1.2557 0
M  V30 16 C -0.8342 3.1959 -1.3304 0
M  V30 17 N 1.8538 -6.352 3.8762 0 CHG=1
M  V30 18 N 3.7747 -6.1269 2.6547 0
M  V30 19 C -2.6382 1.6889 -1.8426 0
M  V30 20 C -1.4659 4.2722 -1.971 0
M  V30 21 C -3.2957 2.7506 -2.4863 0
M  V30 22 C -2.7274 4.035 -2.5573 0
M  V30 23 C -3.4517 5.1255 -3.2402 0
M  V30 24 N -4.6827 5.411 -2.875 0 CHG=1
M  V30 25 N -2.8559 5.7958 -4.2022 0
M  V30 26 H -0.2003 -0.7026 0.1024 0
M  V30 27 H -0.809 -3.5052 0.565 0
M  V30 28 H 3.4029 -0.4816 1.9486 0
M  V30 29 H 2.5991 1.4152 -0.0449 0
M  V30 30 H 1.7804 1.8402 1.4907 0
M  V30 31 H 3.6932 -3.1692 2.8547 0
M  V30 32 H 0.2059 -5.5122 1.6567 0
M  V30 33 H 1.0274 3.8376 -0.5218 0
M  V30 34 H 0.929 -6.0334 4.1495 0
M  V30 35 H 2.188 -7.1883 4.3437 0
M  V30 36 H 4.1889 -6.9558 3.0693 0
M  V30 37 H 4.3247 -5.673 1.9331 0
M  V30 38 H -3.0887 0.7014 -1.8015 0
M  V30 39 H -1.0049 5.2566 -1.9934 0
M  V30 40 H -4.262 2.5482 -2.9497 0
M  V30 41 H -5.1294 4.9015 -2.119 0
M  V30 42 H -5.2247 6.1471 -3.3108 0
M  V30 43 H -3.3123 6.5482 -4.7035 0
M  V30 44 H -1.9206 5.545 -4.5049 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 4 6
M  V30 26 1 9 11
M  V30 27 2 15 16
M  V30 28 1 21 22
M  V30 29 1 1 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 13 33
M  V30 37 1 17 34
M  V30 38 1 17 35
M  V30 39 1 18 36
M  V30 40 1 18 37
M  V30 41 1 19 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 24 41
M  V30 45 1 24 42
M  V30 46 1 25 43
M  V30 47 1 25 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01705

>  <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=C(C=C3)C([NH3+])=[NH2+])N2

$$$$
DB00918
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8017 2.3265 2.1659 0
M  V30 2 O 0.1183 3.1206 2.9558 0
M  V30 3 O -1.0872 2.6565 0.7848 0
M  V30 4 N -2.2931 2.3624 2.9908 0
M  V30 5 C -0.3634 0.5873 2.318 0
M  V30 6 C -3.4432 1.6553 2.3609 0
M  V30 7 C -2.749 3.7237 3.3855 0
M  V30 8 C 0.9524 0.3392 1.6265 0
M  V30 9 C -4.564 2.6836 2.2916 0
M  V30 10 C -4.2625 3.6008 3.4587 0
M  V30 11 C 0.9734 -0.1161 0.2953 0
M  V30 12 C 2.161 0.565 2.2968 0
M  V30 13 C 2.2047 -0.3508 -0.352 0
M  V30 14 C 3.3942 0.3432 1.6754 0
M  V30 15 C 3.3824 -0.1152 0.3544 0
M  V30 16 C 2.5703 -0.8064 -1.6597 0
M  V30 17 N 4.4263 -0.4066 -0.4914 0
M  V30 18 C 3.9509 -0.8284 -1.7037 0
M  V30 19 C 1.6368 -1.1861 -2.7701 0
M  V30 20 C 1.173 -2.6496 -2.657 0
M  V30 21 N 0.1403 -3.0286 -3.6442 0
M  V30 22 C -0.3885 -4.3573 -3.3234 0
M  V30 23 C 0.6634 -3.0239 -5.0117 0
M  V30 24 H -1.1584 -0.0121 1.8655 0
M  V30 25 H -0.2973 0.345 3.3833 0
M  V30 26 H -3.7218 0.8196 3.0123 0
M  V30 27 H -3.2188 1.2539 1.3694 0
M  V30 28 H -2.3227 4.0102 4.3507 0
M  V30 29 H -2.4688 4.4641 2.6277 0
M  V30 30 H -5.5552 2.226 2.3541 0
M  V30 31 H -4.5038 3.2418 1.3495 0
M  V30 32 H -4.7659 4.5683 3.3809 0
M  V30 33 H -4.5633 3.1275 4.401 0
M  V30 34 H 0.0467 -0.2825 -0.2483 0
M  V30 35 H 2.1565 0.9356 3.3216 0
M  V30 36 H 4.3229 0.5311 2.204 0
M  V30 37 H 5.4023 -0.3156 -0.247 0
M  V30 38 H 4.6335 -1.1022 -2.4969 0
M  V30 39 H 2.1466 -1.0186 -3.7261 0
M  V30 40 H 0.767 -0.5174 -2.7566 0
M  V30 41 H 2.0397 -3.3209 -2.7278 0
M  V30 42 H 0.7564 -2.7891 -1.65 0
M  V30 43 H -0.8358 -4.3636 -2.323 0
M  V30 44 H 0.3866 -5.1312 -3.3609 0
M  V30 45 H -1.1867 -4.6334 -4.0216 0
M  V30 46 H 1.5291 -3.686 -5.1258 0
M  V30 47 H 0.9519 -2.015 -5.3224 0
M  V30 48 H -0.109 -3.3462 -5.7196 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 10
M  V30 24 1 14 15
M  V30 25 1 17 18
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 14 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00918

>  <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

$$$$
DB00952
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.4568 0.8811 1.5224 0
M  V30 2 O -5.1631 0.0828 2.6906 0
M  V30 3 O -6.5929 0.6001 0.6732 0
M  V30 4 N -5.6536 2.4752 2.0195 0
M  V30 5 C -3.9999 1.0011 0.4982 0
M  V30 6 C -4.9348 2.9115 3.2157 0
M  V30 7 C -3.6654 -0.3568 -0.0999 0
M  V30 8 C -2.4345 -0.2789 -0.9693 0
M  V30 9 C -1.1597 -0.4517 -0.4004 0
M  V30 10 C -2.5516 -0.0015 -2.3347 0
M  V30 11 C -0.003 -0.3529 -1.2049 0
M  V30 12 C -1.4239 0.1002 -3.1546 0
M  V30 13 C -0.1694 -0.0797 -2.5618 0
M  V30 14 C 1.409 -0.473 -0.9508 0
M  V30 15 N 1.0838 -0.037 -3.1204 0
M  V30 16 C 2.0368 -0.2696 -2.166 0
M  V30 17 C 2.0461 -0.7671 0.3919 0
M  V30 18 C 2.7838 -2.1114 0.4348 0
M  V30 19 C 2.9329 0.3729 0.9094 0
M  V30 20 C 4.2154 -2.038 -0.0945 0
M  V30 21 C 4.3586 0.3345 0.3604 0
M  V30 22 N 4.9779 -0.9786 0.5782 0
M  V30 23 C 6.3648 -0.9732 0.1124 0
M  V30 24 H -6.6298 2.7663 1.9447 0
M  V30 25 H -4.208 1.7384 -0.2843 0
M  V30 26 H -3.1818 1.367 1.1269 0
M  V30 27 H -5.4029 2.4989 4.1134 0
M  V30 28 H -4.9841 4.0025 3.2787 0
M  V30 29 H -3.8813 2.6235 3.1749 0
M  V30 30 H -4.5084 -0.7363 -0.6913 0
M  V30 31 H -3.506 -1.099 0.6926 0
M  V30 32 H -1.0609 -0.6645 0.6604 0
M  V30 33 H -3.535 0.1373 -2.781 0
M  V30 34 H -1.5261 0.3113 -4.2141 0
M  V30 35 H 1.2688 0.14 -4.0977 0
M  V30 36 H 3.0814 -0.2706 -2.4432 0
M  V30 37 H 1.2171 -0.8536 1.1078 0
M  V30 38 H 2.8251 -2.4478 1.4802 0
M  V30 39 H 2.2263 -2.8802 -0.1142 0
M  V30 40 H 2.4804 1.3486 0.6928 0
M  V30 41 H 2.9886 0.295 2.0042 0
M  V30 42 H 4.6914 -3.0081 0.0963 0
M  V30 43 H 4.2163 -1.8977 -1.1815 0
M  V30 44 H 4.9387 1.1035 0.886 0
M  V30 45 H 4.3691 0.6067 -0.701 0
M  V30 46 H 6.8433 -1.9373 0.3174 0
M  V30 47 H 6.4401 -0.7719 -0.9623 0
M  V30 48 H 6.9474 -0.2148 0.6472 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 12 13
M  V30 24 1 15 16
M  V30 25 1 21 22
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 12 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00952

>  <SMILES>
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1

$$$$
DB01611
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.9206 -1.0269 1.343 0
M  V30 2 C 6.2703 -1.3605 0.9892 0
M  V30 3 C 5.7975 -2.6671 1.0496 0
M  V30 4 C 5.4155 -0.3235 0.6509 0
M  V30 5 C 4.4729 -2.9692 0.7725 0
M  V30 6 C 4.0795 -0.6064 0.3654 0
M  V30 7 N 4.1056 -4.2524 0.8719 0
M  V30 8 C 3.576 -1.9319 0.4093 0
M  V30 9 C 2.8196 -4.5558 0.6247 0
M  V30 10 C 2.2239 -2.2864 0.1194 0
M  V30 11 C 1.8631 -3.6275 0.2614 0
M  V30 12 N 1.291 -1.3161 -0.2317 0
M  V30 13 C -0.1449 -1.5198 -0.4105 0 CFG=1
M  V30 14 C -0.8541 -0.1942 -0.0681 0
M  V30 15 C -0.4156 -1.956 -1.8504 0
M  V30 16 C -2.3827 -0.3107 -0.0533 0
M  V30 17 C -3.0711 0.9722 0.448 0
M  V30 18 N -2.7144 2.208 -0.2828 0
M  V30 19 C -3.3 3.4006 0.3879 0
M  V30 20 C -3.1597 2.1364 -1.6908 0
M  V30 21 C -2.8462 3.6357 1.8418 0
M  V30 22 C -2.6574 3.2896 -2.5567 0
M  V30 23 O -3.6876 2.9426 2.7606 0
M  V30 24 H 6.471 -3.4755 1.3231 0
M  V30 25 H 5.7741 0.7012 0.6097 0
M  V30 26 H 3.4312 0.2288 0.1184 0
M  V30 27 H 2.5645 -5.6066 0.728 0
M  V30 28 H 0.8552 -3.9763 0.0768 0
M  V30 29 H 1.6455 -0.4283 -0.5641 0
M  V30 30 H -0.5149 -2.28 0.2868 0
M  V30 31 H -0.5164 0.1419 0.9215 0
M  V30 32 H -0.543 0.5819 -0.7788 0
M  V30 33 H -0.1305 -1.1727 -2.5617 0
M  V30 34 H 0.1555 -2.8538 -2.1087 0
M  V30 35 H -1.4734 -2.1884 -2.0047 0
M  V30 36 H -2.7618 -0.5823 -1.043 0
M  V30 37 H -2.6714 -1.1311 0.6161 0
M  V30 38 H -4.1584 0.8217 0.4382 0
M  V30 39 H -2.7723 1.0648 1.497 0
M  V30 40 H -4.3958 3.358 0.3456 0
M  V30 41 H -2.9754 4.2907 -0.1607 0
M  V30 42 H -2.7645 1.2292 -2.1584 0
M  V30 43 H -4.2536 2.0778 -1.7542 0
M  V30 44 H -1.8069 3.3249 1.9927 0
M  V30 45 H -2.9208 4.7028 2.0771 0
M  V30 46 H -2.8625 3.0774 -3.6115 0
M  V30 47 H -1.5763 3.424 -2.4476 0
M  V30 48 H -3.1553 4.2332 -2.3155 0
M  V30 49 H -3.3128 3.0875 3.6462 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 6 8
M  V30 24 1 10 11
M  V30 25 1 3 24
M  V30 26 1 4 25
M  V30 27 1 6 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 17 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 23 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01611

>  <SMILES>
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

$$$$
DB01193
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.1411 -0.8583 -2.4205 0
M  V30 2 C -3.5786 -0.6402 -3.4872 0
M  V30 3 N -2.3141 -0.0924 -3.6429 0
M  V30 4 C -4.2267 -0.9381 -4.8308 0
M  V30 5 C -1.4276 0.2839 -2.6143 0
M  V30 6 C -5.608 -1.57 -4.6869 0
M  V30 7 C -1.5413 -0.1688 -1.2975 0
M  V30 8 C -0.3702 1.1355 -2.9548 0
M  V30 9 C -6.2314 -1.8623 -6.0419 0
M  V30 10 C -0.6172 0.2399 -0.3243 0
M  V30 11 C 0.5542 1.5424 -1.9894 0
M  V30 12 C 0.4416 1.0819 -0.677 0
M  V30 13 C -0.7623 -0.2595 1.0648 0
M  V30 14 O 1.3108 1.5499 0.272 0
M  V30 15 O 0.2125 -0.6905 1.675 0
M  V30 16 C -2.1403 -0.2559 1.6738 0
M  V30 17 C 2.6052 0.949 0.1214 0
M  V30 18 C 3.4731 1.2999 1.3317 0 CFG=2
M  V30 19 O 4.8193 0.8581 1.1024 0
M  V30 20 C 2.9505 0.6551 2.6316 0
M  V30 21 N 3.917 0.9301 3.7211 0
M  V30 22 C 3.4997 0.3145 4.992 0
M  V30 23 C 4.3103 0.9512 6.1247 0
M  V30 24 C 3.7256 -1.1981 4.9915 0
M  V30 25 H -2.0152 0.1076 -4.5897 0
M  V30 26 H -3.5642 -1.6105 -5.3889 0
M  V30 27 H -4.3018 0.0022 -5.3898 0
M  V30 28 H -5.535 -2.5019 -4.1137 0
M  V30 29 H -6.2684 -0.9013 -4.122 0
M  V30 30 H -2.3301 -0.8604 -1.0173 0
M  V30 31 H -0.2592 1.5093 -3.9697 0
M  V30 32 H -7.2201 -2.3141 -5.9148 0
M  V30 33 H -6.3502 -0.9437 -6.6253 0
M  V30 34 H -5.6116 -2.5574 -6.617 0
M  V30 35 H 1.3501 2.2306 -2.2617 0
M  V30 36 H -2.7796 0.4955 1.2021 0
M  V30 37 H -2.5908 -1.2457 1.5671 0
M  V30 38 H -2.0592 -1.0E-4 2.7344 0
M  V30 39 H 2.5278 -0.142 0.0201 0
M  V30 40 H 3.0916 1.3307 -0.7852 0
M  V30 41 H 3.5008 2.3892 1.4578 0
M  V30 42 H 5.1815 0.718 2.0035 0
M  V30 43 H 2.8736 -0.4255 2.4772 0
M  V30 44 H 1.9628 1.0545 2.8854 0
M  V30 45 H 3.9574 1.9433 3.8495 0
M  V30 46 H 2.4401 0.5254 5.1831 0
M  V30 47 H 4.1398 2.0327 6.1721 0
M  V30 48 H 5.3853 0.7827 5.9946 0
M  V30 49 H 4.0187 0.5301 7.0931 0
M  V30 50 H 4.7659 -1.4468 4.7538 0
M  V30 51 H 3.0811 -1.7052 4.2672 0
M  V30 52 H 3.4982 -1.6219 5.9761 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 11 12
M  V30 25 1 3 25
M  V30 26 1 4 26
M  V30 27 1 4 27
M  V30 28 1 6 28
M  V30 29 1 6 29
M  V30 30 1 7 30
M  V30 31 1 8 31
M  V30 32 1 9 32
M  V30 33 1 9 33
M  V30 34 1 9 34
M  V30 35 1 11 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 17 40
M  V30 41 1 18 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 21 45
M  V30 46 1 22 46
M  V30 47 1 23 47
M  V30 48 1 23 48
M  V30 49 1 23 49
M  V30 50 1 24 50
M  V30 51 1 24 51
M  V30 52 1 24 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01193

>  <SMILES>
CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O

$$$$
DB01185
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.3224 -1.5321 -0.8868 0
M  V30 2 C -0.0898 -0.2061 -0.8374 0 CFG=2
M  V30 3 C -1.1061 -0.0248 -2.0404 0 CFG=2
M  V30 4 C 1.2329 0.6193 -0.9515 0 CFG=1
M  V30 5 C -0.779 -0.0481 0.5549 0 CFG=2
M  V30 6 C -2.3446 -0.9101 -1.8066 0
M  V30 7 C -0.3918 -0.4546 -3.357 0
M  V30 8 C -1.6206 1.4245 -2.2017 0
M  V30 9 O 0.9958 2.0071 -1.1581 0
M  V30 10 C 2.173 0.4226 0.2604 0
M  V30 11 C 0.2524 -0.3213 1.6614 0 CFG=1
M  V30 12 C -1.9626 -1.0226 0.6783 0
M  V30 13 C -2.8883 -1.7009 -2.7489 0
M  V30 14 C -2.9779 -0.8274 -0.4388 0
M  V30 15 C -1.3415 -0.6929 -4.5217 0
M  V30 16 C 1.4654 0.6287 1.6142 0 CFG=1
M  V30 17 C -0.1967 -0.2487 3.1178 0
M  V30 18 C -2.3909 -1.7045 -4.1438 0
M  V30 19 C 2.2436 0.1614 2.886 0 CFG=2
M  V30 20 C 1.0803 2.128 1.7835 0
M  V30 21 C 1.1112 -0.0956 3.9178 0
M  V30 22 O -2.8957 -2.4668 -4.9642 0
M  V30 23 O 3.1098 1.1927 3.3547 0
M  V30 24 C 3.1107 -1.0918 2.7116 0
M  V30 25 H 1.7846 0.2661 -1.8303 0
M  V30 26 H -1.1724 0.9676 0.663 0
M  V30 27 H 0.1677 -1.3846 -3.1883 0
M  V30 28 H 0.3469 0.2984 -3.6565 0
M  V30 29 H -2.5033 1.4685 -2.8517 0
M  V30 30 H -1.91 1.872 -1.246 0
M  V30 31 H -0.8725 2.0758 -2.6636 0
M  V30 32 H 1.8593 2.4572 -1.1788 0
M  V30 33 H 3.0326 1.1001 0.1881 0
M  V30 34 H 2.5675 -0.5981 0.1952 0
M  V30 35 H 0.6037 -1.3522 1.5043 0
M  V30 36 H -2.4702 -0.8769 1.6391 0
M  V30 37 H -1.6019 -2.0593 0.6671 0
M  V30 38 H -3.7539 -2.3279 -2.5649 0
M  V30 39 H -3.4577 0.1529 -0.3286 0
M  V30 40 H -3.7744 -1.573 -0.3248 0
M  V30 41 H -1.8387 0.2301 -4.8359 0
M  V30 42 H -0.7742 -1.0827 -5.3739 0
M  V30 43 H -0.8529 0.6113 3.2924 0
M  V30 44 H -0.7424 -1.1472 3.4237 0
M  V30 45 H 0.7069 2.3531 2.7881 0
M  V30 46 H 0.3016 2.4556 1.0926 0
M  V30 47 H 1.9528 2.7704 1.6169 0
M  V30 48 H 1.0187 0.7284 4.635 0
M  V30 49 H 1.3014 -1.0015 4.5049 0
M  V30 50 H 3.4536 0.9227 4.2239 0
M  V30 51 H 2.5477 -1.9524 2.3411 0
M  V30 52 H 3.5661 -1.3776 3.6676 0
M  V30 53 H 3.9474 -0.8976 2.0316 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 11 16
M  V30 25 1 12 14
M  V30 26 1 15 18
M  V30 27 1 19 21
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 23 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 3 4 5 11 16 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01185

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

$$$$
DB01532
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2647 -0.237 2.7683 0
M  V30 2 C 0.2738 -0.863 3.147 0
M  V30 3 N -0.8051 -1.1671 2.3197 0
M  V30 4 C 0.1998 -1.3398 4.5808 0
M  V30 5 C -1.9276 -1.8896 2.7844 0
M  V30 6 C -0.8524 -0.7508 0.9014 0
M  V30 7 C -1.9473 -3.2822 2.6805 0
M  V30 8 C -3.0229 -1.2043 3.3154 0
M  V30 9 C 0.2659 -1.3707 0.0572 0
M  V30 10 C -0.8761 0.7707 0.725 0
M  V30 11 C -3.063 -3.9923 3.1239 0
M  V30 12 C -4.1364 -1.9185 3.7575 0
M  V30 13 C 0.1329 -0.9359 -1.403 0
M  V30 14 C -0.9621 1.1379 -0.7572 0
M  V30 15 C -4.1554 -3.3108 3.6627 0
M  V30 16 N 0.1323 0.5257 -1.5185 0
M  V30 17 C 0.2209 1.0491 -2.9018 0 CFG=1
M  V30 18 C 1.661 0.9426 -3.4751 0
M  V30 19 C -0.7747 0.4018 -3.8762 0
M  V30 20 C 2.6333 1.9313 -2.8687 0
M  V30 21 C 2.978 3.1031 -3.557 0
M  V30 22 C 3.1947 1.6991 -1.6062 0
M  V30 23 C 3.87 4.0188 -2.9953 0
M  V30 24 C 4.0836 2.6166 -1.0444 0
M  V30 25 C 4.4227 3.7753 -1.7395 0
M  V30 26 H -0.6579 -0.8927 5.0895 0
M  V30 27 H 0.1392 -2.4302 4.6192 0
M  V30 28 H 1.1065 -1.0314 5.1106 0
M  V30 29 H -1.8008 -1.1283 0.4894 0
M  V30 30 H -1.0994 -3.8152 2.2593 0
M  V30 31 H -3.012 -0.1202 3.3883 0
M  V30 32 H 0.2205 -2.4645 0.1204 0
M  V30 33 H 1.254 -1.0775 0.4299 0
M  V30 34 H 0.02 1.231 1.1569 0
M  V30 35 H -1.7335 1.1977 1.259 0
M  V30 36 H -3.0821 -5.0765 3.0491 0
M  V30 37 H -4.99 -1.3906 4.1752 0
M  V30 38 H 0.9727 -1.3702 -1.955 0
M  V30 39 H -0.7864 -1.3649 -1.8207 0
M  V30 40 H -0.9088 2.231 -0.8297 0
M  V30 41 H -1.9369 0.8335 -1.1577 0
M  V30 42 H -5.0244 -3.866 4.008 0
M  V30 43 H -0.0179 2.1218 -2.8771 0
M  V30 44 H 2.0655 -0.0709 -3.3675 0
M  V30 45 H 1.6298 1.1175 -4.5592 0
M  V30 46 H -0.7594 0.9269 -4.8379 0
M  V30 47 H -1.8002 0.4545 -3.4969 0
M  V30 48 H -0.5311 -0.6473 -4.0729 0
M  V30 49 H 2.5534 3.3117 -4.5357 0
M  V30 50 H 2.9299 0.8054 -1.0445 0
M  V30 51 H 4.1314 4.9238 -3.5366 0
M  V30 52 H 4.5039 2.4264 -0.0604 0
M  V30 53 H 5.1135 4.4892 -1.2999 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 12 15
M  V30 26 1 14 16
M  V30 27 1 24 25
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 21 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01532

>  <SMILES>
CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1

$$$$
DB00927
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.5505 -1.2239 4.2479 0
M  V30 2 O 0.2819 -1.7148 4.7444 0
M  V30 3 O 2.791 -1.7541 4.7663 0
M  V30 4 N 1.5898 -1.2434 2.6456 0
M  V30 5 N 1.5802 0.3865 4.7123 0
M  V30 6 C 1.0359 -2.1825 1.9563 0
M  V30 7 N 0.2951 -3.2386 2.4058 0
M  V30 8 C 1.2144 -2.0857 0.4436 0
M  V30 9 C 0.1472 -1.2009 -0.1915 0
M  V30 10 S -1.4534 -2.0802 -0.3336 0
M  V30 11 C -2.5274 -0.6648 -0.7463 0
M  V30 12 C -2.1639 -0.0411 -2.0525 0
M  V30 13 N -1.3327 1.0719 -2.0551 0
M  V30 14 C -2.5706 -0.4547 -3.3047 0
M  V30 15 C -1.0955 1.4907 -3.2874 0
M  V30 16 S -1.8969 0.5555 -4.5064 0
M  V30 17 N -0.3275 2.5305 -3.704 0
M  V30 18 C 0.3439 3.2056 -2.8317 0
M  V30 19 N 0.4179 3.0419 -1.4952 0
M  V30 20 N 1.1143 4.2361 -3.2344 0
M  V30 21 H 2.5176 0.5942 5.0553 0
M  V30 22 H 0.8642 0.5262 5.4239 0
M  V30 23 H 0.0024 -3.2847 3.3802 0
M  V30 24 H -0.1906 -3.85 1.7583 0
M  V30 25 H 1.2323 -3.0882 5.0E-4 0
M  V30 26 H 2.1997 -1.6399 0.256 0
M  V30 27 H 0.0055 -0.2874 0.3955 0
M  V30 28 H 0.4729 -0.9248 -1.1991 0
M  V30 29 H -3.5608 -1.026 -0.7828 0
M  V30 30 H -2.4748 0.0721 0.0621 0
M  V30 31 H -3.2091 -1.287 -3.5638 0
M  V30 32 H -0.1565 2.3043 -1.0931 0
M  V30 33 H 0.7722 3.7545 -0.8802 0
M  V30 34 H 1.8142 4.6465 -2.6392 0
M  V30 35 H 1.1464 4.4361 -4.225 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 15 16
M  V30 21 1 5 21
M  V30 22 1 5 22
M  V30 23 1 7 23
M  V30 24 1 7 24
M  V30 25 1 8 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 9 28
M  V30 29 1 11 29
M  V30 30 1 11 30
M  V30 31 1 14 31
M  V30 32 1 19 32
M  V30 33 1 19 33
M  V30 34 1 20 34
M  V30 35 1 20 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00927

>  <SMILES>
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1

$$$$
DB01406
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.3479 -3.8074 4.2131 0
M  V30 2 N 3.7126 -3.5563 4.2654 0
M  V30 3 C 1.7757 -3.0531 3.2274 0
M  V30 4 C 3.9427 -2.6461 3.3164 0
M  V30 5 C 2.7659 -2.2972 2.6402 0
M  V30 6 C 0.418 -3.0384 2.8426 0
M  V30 7 C 2.4791 -1.3242 1.5614 0
M  V30 8 C 0.0807 -2.3782 1.7133 0
M  V30 9 C 1.1088 -1.616 0.8216 0 CFG=1
M  V30 10 C -1.3456 -2.4227 1.2224 0
M  V30 11 C 0.4925 -0.2359 0.3727 0 CFG=2
M  V30 12 C 1.4162 -2.5329 -0.3878 0
M  V30 13 C -1.8663 -1.0405 0.8533 0
M  V30 14 C -0.9602 -0.3625 -0.1827 0 CFG=1
M  V30 15 C 1.4089 0.572 -0.5874 0
M  V30 16 C -1.4802 1.0358 -0.5423 0 CFG=1
M  V30 17 C 0.8041 1.9213 -1.0162 0
M  V30 18 C -0.6113 1.7532 -1.5979 0 CFG=2
M  V30 19 C -2.8973 1.1683 -1.0966 0
M  V30 20 C -1.4472 3.0494 -1.8209 0 CFG=2
M  V30 21 C -0.4998 0.9751 -2.9429 0
M  V30 22 C -2.9068 2.5232 -1.8341 0
M  V30 23 O -1.138 3.663 -3.0643 0
M  V30 24 C -1.282 4.0658 -0.7588 0
M  V30 25 C -1.1555 4.9032 0.0935 0
M  V30 26 H 4.9499 -2.2813 3.1747 0
M  V30 27 H -0.2997 -3.5963 3.434 0
M  V30 28 H 3.3105 -1.2977 0.8469 0
M  V30 29 H 2.4422 -0.334 2.0351 0
M  V30 30 H -2.0105 -2.8573 1.9789 0
M  V30 31 H -1.4023 -3.0819 0.3478 0
M  V30 32 H 0.4104 0.3743 1.287 0
M  V30 33 H 2.1978 -2.1132 -1.0292 0
M  V30 34 H 1.7737 -3.5156 -0.0571 0
M  V30 35 H 0.5364 -2.7036 -1.0157 0
M  V30 36 H -2.8826 -1.1446 0.4561 0
M  V30 37 H -1.9401 -0.4195 1.7555 0
M  V30 38 H -0.9586 -0.9894 -1.0809 0
M  V30 39 H 1.6402 -0.016 -1.4802 0
M  V30 40 H 2.3703 0.7779 -0.1037 0
M  V30 41 H -1.4592 1.6223 0.3902 0
M  V30 42 H 1.4642 2.4063 -1.7452 0
M  V30 43 H 0.7895 2.5695 -0.1323 0
M  V30 44 H -3.6478 1.1481 -0.2996 0
M  V30 45 H -3.1336 0.3561 -1.7931 0
M  V30 46 H -0.086 -0.029 -2.8234 0
M  V30 47 H 0.158 1.5064 -3.6407 0
M  V30 48 H -1.4673 0.8562 -3.4405 0
M  V30 49 H -3.2738 2.384 -2.8582 0
M  V30 50 H -3.6025 3.2175 -1.3473 0
M  V30 51 H -1.6632 4.4798 -3.1148 0
M  V30 52 H -1.0376 5.6455 0.8491 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 3 24 25
M  V30 25 1 4 5
M  V30 26 1 8 9
M  V30 27 1 13 14
M  V30 28 1 17 18
M  V30 29 1 20 22
M  V30 30 1 4 26
M  V30 31 1 6 27
M  V30 32 1 7 28
M  V30 33 1 7 29
M  V30 34 1 10 30
M  V30 35 1 10 31
M  V30 36 1 11 32
M  V30 37 1 12 33
M  V30 38 1 12 34
M  V30 39 1 12 35
M  V30 40 1 13 36
M  V30 41 1 13 37
M  V30 42 1 14 38
M  V30 43 1 15 39
M  V30 44 1 15 40
M  V30 45 1 16 41
M  V30 46 1 17 42
M  V30 47 1 17 43
M  V30 48 1 19 44
M  V30 49 1 19 45
M  V30 50 1 21 46
M  V30 51 1 21 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 23 51
M  V30 56 1 25 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 11 14 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01406

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3

$$$$
DB01700
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.4481 -2.8978 2.1727 0
M  V30 2 O 0.997 -4.1956 2.7409 0
M  V30 3 O 1.6096 -2.815 0.5785 0
M  V30 4 O 0.5162 -1.6515 2.5104 0
M  V30 5 O 2.8632 -2.3842 2.6978 0
M  V30 6 C 0.5606 -3.364 -0.2032 0
M  V30 7 C -0.237 -2.2632 -0.8889 0 CFG=1
M  V30 8 O -0.7915 -1.3359 0.0729 0
M  V30 9 C 0.5701 -1.3875 -1.839 0 CFG=1
M  V30 10 C -1.0756 -0.1129 -0.6789 0 CFG=2
M  V30 11 O 0.884 -2.0226 -3.0721 0
M  V30 12 C -0.4089 -0.2422 -2.0558 0 CFG=2
M  V30 13 N -0.6088 1.0535 0.0511 0
M  V30 14 O -1.3776 -0.6239 -3.0491 0
M  V30 15 C -1.1492 2.3182 -0.0134 0
M  V30 16 C 0.5063 1.1235 0.8406 0
M  V30 17 N -2.2287 2.6295 -0.7576 0
M  V30 18 C -0.3436 3.0965 0.8041 0
M  V30 19 N 0.6937 2.3313 1.3217 0
M  V30 20 C -0.4938 4.52 1.0982 0
M  V30 21 O -1.3793 5.2403 0.6466 0
M  V30 22 N 0.4641 5.0034 1.9444 0
M  V30 23 H -0.3676 -1.7164 2.0971 0
M  V30 24 H 2.9026 -2.4086 3.6701 0
M  V30 25 H 1.0061 -4.0352 -0.9439 0
M  V30 26 H -0.109 -3.96 0.4261 0
M  V30 27 H -1.0708 -2.7414 -1.4207 0
M  V30 28 H 1.4855 -1.0077 -1.3704 0
M  V30 29 H -2.1665 -0.049 -0.7538 0
M  V30 30 H 1.6919 -2.5513 -2.931 0
M  V30 31 H 0.0756 0.6697 -2.4178 0
M  V30 32 H -0.8585 -1.0761 -3.7478 0
M  V30 33 H 1.1499 0.2748 1.0309 0
M  V30 34 H -2.58 3.5917 -0.7527 0
M  V30 35 H -2.7531 2.0043 -1.3615 0
M  V30 36 H 1.1739 4.3688 2.2916 0
M  V30 37 H 0.4513 5.974 2.213 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 10 12
M  V30 23 1 18 19
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 14 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 37 1 22 36
M  V30 38 1 22 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01700

>  <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

$$$$
DB01414
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.1436 -0.49 1.1436 0
M  V30 2 C -0.8541 -0.9817 -0.5811 0 CFG=1
M  V30 3 C -0.6732 1.2438 0.8344 0
M  V30 4 N 0.5463 -0.7549 -0.8525 0
M  V30 5 C -0.5842 -2.4871 -0.8937 0 CFG=1
M  V30 6 C 0.6564 1.3942 0.1173 0
M  V30 7 C 1.2111 0.4077 -0.6248 0
M  V30 8 C 0.8732 -2.0148 -1.1985 0
M  V30 9 N -0.7227 -3.472 0.2185 0
M  V30 10 C 1.3095 2.7396 0.3548 0
M  V30 11 C 2.5882 0.5319 -1.1737 0
M  V30 12 O 1.9167 -2.5426 -1.5017 0
M  V30 13 C -1.9681 -3.9159 0.6094 0
M  V30 14 O 0.3607 3.7518 -0.0151 0
M  V30 15 O 3.5783 0.8908 -0.5635 0
M  V30 16 O 2.6172 0.2347 -2.4845 0
M  V30 17 O -2.9952 -3.5502 0.0423 0
M  V30 18 C -1.9791 -4.8724 1.775 0
M  V30 19 C 0.7794 5.0209 0.2438 0
M  V30 20 C -2.0868 -6.2466 1.2909 0
M  V30 21 O 1.8454 5.3233 0.7585 0
M  V30 22 C -0.2636 6.0042 -0.1903 0
M  V30 23 N -2.1411 -7.3488 0.9319 0
M  V30 24 H -1.5175 -0.4997 -1.3088 0
M  V30 25 H -0.6251 1.7259 1.8168 0
M  V30 26 H -1.4664 1.7335 0.2593 0
M  V30 27 H -1.0903 -2.8469 -1.7985 0
M  V30 28 H 0.1115 -3.8111 0.6875 0
M  V30 29 H 1.5643 2.8344 1.4175 0
M  V30 30 H 2.21 2.8912 -0.2452 0
M  V30 31 H 3.5672 0.2709 -2.7205 0
M  V30 32 H -1.0711 -4.7454 2.374 0
M  V30 33 H -2.8275 -4.6165 2.4185 0
M  V30 34 H -0.4393 5.908 -1.2646 0
M  V30 35 H -1.1878 5.8347 0.3678 0
M  V30 36 H 0.0872 7.0195 0.0154 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 3 20 23
M  V30 23 1 5 8
M  V30 24 2 6 7
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 3 26
M  V30 28 1 5 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 10 30
M  V30 32 1 16 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 22 34
M  V30 36 1 22 35
M  V30 37 1 22 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01414

>  <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O

$$$$
DB01113
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.2089 1.4279 -2.4601 0
M  V30 2 C -3.4394 1.5366 -1.3282 0
M  V30 3 C -3.813 0.4892 -3.4492 0
M  V30 4 C -3.8703 2.4784 -0.3792 0
M  V30 5 C -2.2856 0.7828 -1.0782 0
M  V30 6 O -5.0085 3.1773 -0.6963 0
M  V30 7 C -3.1393 2.6481 0.8002 0
M  V30 8 C -1.5327 0.942 0.1124 0
M  V30 9 C -5.4797 4.1381 0.2373 0
M  V30 10 C -1.9805 1.8932 1.0543 0
M  V30 11 C -0.3561 0.2148 0.4328 0
M  V30 12 C -1.2646 2.079 2.2398 0
M  V30 13 N 0.3309 0.4073 1.5902 0
M  V30 14 C 0.1917 -0.8283 -0.5302 0
M  V30 15 C -0.1313 1.323 2.4592 0
M  V30 16 C 1.4517 -1.5544 -0.1041 0
M  V30 17 C 2.7145 -0.9901 -0.3462 0
M  V30 18 C 1.375 -2.7888 0.5493 0
M  V30 19 C 3.8848 -1.6535 0.0441 0
M  V30 20 C 2.5373 -3.4619 0.935 0
M  V30 21 O 5.1539 -1.1702 -0.1663 0
M  V30 22 C 3.7957 -2.9062 0.6827 0
M  V30 23 C 5.2744 0.1818 -0.5836 0
M  V30 24 O 4.988 -3.4977 1.0224 0
M  V30 25 C 4.9334 -4.7424 1.7033 0
M  V30 26 H -2.8285 0.7382 -3.8584 0
M  V30 27 H -4.5361 0.5417 -4.2689 0
M  V30 28 H -3.8322 -0.5319 -3.0546 0
M  V30 29 H -1.9537 0.0561 -1.811 0
M  V30 30 H -3.4565 3.3712 1.5454 0
M  V30 31 H -5.7492 3.6663 1.188 0
M  V30 32 H -6.3858 4.5909 -0.1768 0
M  V30 33 H -4.7467 4.9381 0.385 0
M  V30 34 H -1.5775 2.8001 2.9879 0
M  V30 35 H 0.3927 -0.3443 -1.4951 0
M  V30 36 H -0.5894 -1.5778 -0.7134 0
M  V30 37 H 0.4535 1.4364 3.3674 0
M  V30 38 H 2.7565 -0.0245 -0.8393 0
M  V30 39 H 0.4073 -3.2344 0.769 0
M  V30 40 H 2.4242 -4.4172 1.4355 0
M  V30 41 H 4.8975 0.3121 -1.6032 0
M  V30 42 H 6.3388 0.436 -0.5896 0
M  V30 43 H 4.7748 0.8623 0.1142 0
M  V30 44 H 4.4204 -4.6451 2.666 0
M  V30 45 H 5.9614 -5.058 1.9061 0
M  V30 46 H 4.4667 -5.513 1.081 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 8 10
M  V30 26 2 13 15
M  V30 27 1 20 22
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 12 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 20 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01113

>  <SMILES>
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1

$$$$
DB00940
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9046 2.0635 -0.7932 0
M  V30 2 C -1.3734 1.0072 -1.1162 0
M  V30 3 O -0.4636 0.3524 -0.3327 0
M  V30 4 C -1.6393 0.2669 -2.4236 0
M  V30 5 C -0.1762 1.005 0.9098 0
M  V30 6 C -0.3784 0.1772 -3.2507 0
M  V30 7 C -2.2379 -1.0934 -2.1532 0
M  V30 8 C 0.8496 0.1486 1.6565 0
M  V30 9 C 0.2929 -1.0439 -3.3583 0
M  V30 10 C 0.1533 1.3109 -3.8847 0
M  V30 11 C -1.4568 -2.2396 -2.3255 0
M  V30 12 C -3.5578 -1.2251 -1.6942 0
M  V30 13 N 1.2819 0.705 3.0332 0 CHG=1
M  V30 14 O -0.1599 -2.2054 -2.7792 0
M  V30 15 C 1.4869 -1.1324 -4.0748 0
M  V30 16 C 1.3426 1.2179 -4.6086 0
M  V30 17 C -1.9776 -3.5 -2.0298 0
M  V30 18 C -4.0795 -2.4873 -1.4082 0
M  V30 19 C 0.0848 0.8539 4.0118 0
M  V30 20 C 1.928 2.1134 2.9238 0
M  V30 21 C 2.3044 -0.2687 3.638 0
M  V30 22 C 2.0105 -0.0019 -4.7012 0
M  V30 23 C -3.2894 -3.6237 -1.5729 0
M  V30 24 C -0.7317 -0.414 4.2042 0
M  V30 25 C 3.0907 2.1981 1.9479 0
M  V30 26 H -2.3746 0.8452 -2.9997 0
M  V30 27 H -1.1025 1.0931 1.4863 0
M  V30 28 H 0.2265 2.0012 0.7018 0
M  V30 29 H 0.4595 -0.8634 1.8147 0
M  V30 30 H 1.7541 0.0211 1.0505 0
M  V30 31 H -0.3564 2.271 -3.8253 0
M  V30 32 H -4.1902 -0.3487 -1.5625 0
M  V30 33 H 2.0016 -2.0859 -4.1603 0
M  V30 34 H 1.7461 2.0958 -5.1084 0
M  V30 35 H -1.3677 -4.3885 -2.1715 0
M  V30 36 H -5.1066 -2.587 -1.0637 0
M  V30 37 H -0.5528 1.657 3.6271 0
M  V30 38 H 0.5005 1.182 4.9719 0
M  V30 39 H 1.138 2.8125 2.6291 0
M  V30 40 H 2.2629 2.3864 3.9315 0
M  V30 41 H 1.8404 -1.2522 3.7403 0
M  V30 42 H 2.6166 0.1162 4.6128 0
M  V30 43 H 3.1585 -0.3515 2.9623 0
M  V30 44 H 2.9327 -0.0754 -5.2727 0
M  V30 45 H -3.6995 -4.6077 -1.3581 0
M  V30 46 H -0.1375 -1.2354 4.6114 0
M  V30 47 H -1.5381 -0.218 4.9196 0
M  V30 48 H -1.2047 -0.7472 3.2769 0
M  V30 49 H 3.9134 1.5328 2.2202 0
M  V30 50 H 3.4903 3.2182 1.9514 0
M  V30 51 H 2.7866 1.9803 0.9209 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 15 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 11 14
M  V30 26 1 16 22
M  V30 27 1 18 23
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 15 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 25 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00940

>  <SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

$$$$
DB01482
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2901 4.9011 -4.1093 0
M  V30 2 C -2.079 3.862 -3.4768 0
M  V30 3 N -0.8302 3.2104 -3.5503 0
M  V30 4 N -3.0519 3.284 -2.6613 0
M  V30 5 C -0.4786 2.0432 -2.8666 0
M  V30 6 C 0.1655 3.8294 -4.4032 0
M  V30 7 C -2.7587 2.1275 -1.9804 0
M  V30 8 C -4.3638 3.8919 -2.5308 0
M  V30 9 O 0.6262 1.5118 -2.9247 0
M  V30 10 C -1.5393 1.527 -2.0723 0
M  V30 11 N -3.6004 1.4496 -1.1522 0
M  V30 12 N -1.6289 0.4245 -1.2694 0
M  V30 13 C -2.8929 0.4188 -0.7366 0
M  V30 14 C -0.6095 -0.5771 -1.0268 0
M  V30 15 C 0.3815 -0.1421 0.0584 0
M  V30 16 N 1.3855 -1.1889 0.286 0
M  V30 17 C 2.3584 -0.8268 1.3364 0 CFG=1
M  V30 18 C 1.8017 -0.8778 2.7833 0
M  V30 19 C 3.597 -1.7193 1.1845 0
M  V30 20 C 1.4244 -2.2432 3.3135 0
M  V30 21 C 0.2462 -2.8756 2.8962 0
M  V30 22 C 2.2484 -2.8967 4.2415 0
M  V30 23 C -0.0996 -4.134 3.3919 0
M  V30 24 C 1.9017 -4.155 4.7371 0
M  V30 25 C 0.7278 -4.7734 4.3123 0
M  V30 26 H 0.3799 4.8341 -4.024 0
M  V30 27 H -0.2402 3.9249 -5.4158 0
M  V30 28 H 1.0965 3.2591 -4.4464 0
M  V30 29 H -4.5381 4.1436 -1.4798 0
M  V30 30 H -5.123 3.179 -2.8679 0
M  V30 31 H -4.4523 4.8037 -3.1272 0
M  V30 32 H -3.2412 -0.3514 -0.0594 0
M  V30 33 H -0.105 -0.779 -1.9781 0
M  V30 34 H -1.1216 -1.5012 -0.731 0
M  V30 35 H -0.1772 0.0617 0.9784 0
M  V30 36 H 0.8737 0.7915 -0.2383 0
M  V30 37 H 1.8923 -1.3508 -0.5868 0
M  V30 38 H 2.6958 0.2022 1.1519 0
M  V30 39 H 2.5559 -0.4389 3.4515 0
M  V30 40 H 0.9319 -0.2167 2.8835 0
M  V30 41 H 4.0726 -1.5617 0.2097 0
M  V30 42 H 3.3488 -2.7833 1.2632 0
M  V30 43 H 4.3412 -1.4842 1.9531 0
M  V30 44 H -0.4075 -2.392 2.1753 0
M  V30 45 H 3.169 -2.4305 4.5844 0
M  V30 46 H -1.0143 -4.6156 3.0573 0
M  V30 47 H 2.5485 -4.6526 5.4547 0
M  V30 48 H 0.4586 -5.7531 4.6972 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 2 7 10
M  V30 26 1 12 13
M  V30 27 1 24 25
M  V30 28 1 6 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 8 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 19 43
M  V30 46 1 21 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 25 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01482

>  <SMILES>
CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C

$$$$
DB01000
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.5671 1.2156 1.7833 0
M  V30 2 C 1.2468 0.173 3.1697 0
M  V30 3 C 1.9777 0.8832 0.639 0 CFG=1
M  V30 4 C 2.7017 -0.1844 2.791 0 CFG=1
M  V30 5 C 1.0973 0.9539 4.4802 0
M  V30 6 C 0.3782 -1.0943 3.2486 0
M  V30 7 N 2.7682 -0.1225 1.3453 0
M  V30 8 C 1.7681 -0.1698 -0.4879 0 CFG=1
M  V30 9 C 3.7468 0.7725 3.3548 0
M  V30 10 C 2.4767 -1.1389 0.4961 0
M  V30 11 N 0.3753 -0.5111 -0.843 0
M  V30 12 O 4.1185 1.833 2.8775 0
M  V30 13 O 4.2501 0.352 4.5355 0
M  V30 14 O 2.6258 -2.3322 0.6139 0
M  V30 15 C -0.4189 0.3328 -1.5904 0
M  V30 16 O 0.0084 1.3774 -2.0704 0
M  V30 17 C -1.8765 -0.1996 -1.7672 0
M  V30 18 N -2.2638 -0.837 -0.4718 0
M  V30 19 C -1.9033 -1.2926 -2.8519 0
M  V30 20 C -2.8652 0.938 -2.0842 0
M  V30 21 C -1.7512 -0.7219 -4.2616 0
M  V30 22 C -2.7598 1.4653 -3.5172 0
M  V30 23 C -2.8041 0.3425 -4.5465 0
M  V30 24 H 2.5557 1.7668 0.354 0
M  V30 25 H 2.9643 -1.2021 3.1046 0
M  V30 26 H 1.5102 0.3833 5.32 0
M  V30 27 H 0.0438 1.1507 4.7133 0
M  V30 28 H 1.6089 1.9223 4.4505 0
M  V30 29 H -0.6673 -0.8555 3.4772 0
M  V30 30 H 0.3895 -1.6704 2.3175 0
M  V30 31 H 0.7395 -1.7567 4.0441 0
M  V30 32 H 2.373 0.0109 -1.3852 0
M  V30 33 H -0.1113 -1.3019 -0.4234 0
M  V30 34 H 4.9051 1.0427 4.7752 0
M  V30 35 H -3.2281 -1.1648 -0.5424 0
M  V30 36 H -2.2798 -0.1075 0.2467 0
M  V30 37 H -1.1113 -2.0334 -2.6841 0
M  V30 38 H -2.8554 -1.8393 -2.8066 0
M  V30 39 H -2.7252 1.7738 -1.3867 0
M  V30 40 H -3.8939 0.5805 -1.9378 0
M  V30 41 H -1.8435 -1.5319 -4.9941 0
M  V30 42 H -0.7491 -0.2949 -4.3869 0
M  V30 43 H -3.5816 2.166 -3.7063 0
M  V30 44 H -1.8342 2.0373 -3.6431 0
M  V30 45 H -2.6486 0.7563 -5.5492 0
M  V30 46 H -3.7999 -0.1175 -4.5424 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 4 7
M  V30 24 1 8 10
M  V30 25 1 22 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 11 33
M  V30 36 1 13 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01000

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O

$$$$
DB01182
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1572 1.1014 -0.6293 0
M  V30 2 C 0.9963 1.1156 -1.0544 0
M  V30 3 C 2.0801 0.4466 -0.2836 0
M  V30 4 C 1.3842 1.8271 -2.3359 0
M  V30 5 C 1.8407 -0.7744 0.3608 0
M  V30 6 C 3.339 1.0535 -0.1734 0
M  V30 7 C 0.1962 1.9286 -3.2906 0
M  V30 8 O 0.6318 -1.3952 0.1946 0
M  V30 9 C 2.8637 -1.3981 1.0815 0
M  V30 10 C 4.3517 0.435 0.5632 0
M  V30 11 C 0.5921 2.5871 -4.5889 0
M  V30 12 C -0.031 -1.669 1.4432 0
M  V30 13 C 4.1148 -0.7892 1.1871 0
M  V30 14 C 0.5238 3.9799 -4.7279 0
M  V30 15 C 1.0625 1.818 -5.6615 0
M  V30 16 C -1.5399 -1.5003 1.2165 0 CFG=2
M  V30 17 C 0.9113 4.5908 -5.9214 0
M  V30 18 C 1.4497 2.431 -6.8542 0
M  V30 19 O -1.8745 -0.1052 1.115 0
M  V30 20 C -2.3739 -2.1142 2.3579 0
M  V30 21 C 1.3739 3.8166 -6.984 0
M  V30 22 N -2.0673 -1.4743 3.6487 0
M  V30 23 C -3.0312 -1.8197 4.6951 0
M  V30 24 C -2.9074 -3.2722 5.1607 0
M  V30 25 C -3.8465 -3.5609 6.3228 0
M  V30 26 H 1.75 2.8275 -2.0768 0
M  V30 27 H 2.1989 1.2758 -2.8206 0
M  V30 28 H 3.5435 2.0135 -0.6399 0
M  V30 29 H -0.2161 0.9317 -3.4937 0
M  V30 30 H -0.6216 2.497 -2.829 0
M  V30 31 H 2.6985 -2.3643 1.5503 0
M  V30 32 H 5.3271 0.9084 0.6514 0
M  V30 33 H 0.2026 -2.701 1.7273 0
M  V30 34 H 0.3074 -0.9803 2.2286 0
M  V30 35 H 4.9074 -1.2739 1.7526 0
M  V30 36 H 0.1642 4.5968 -3.9071 0
M  V30 37 H 1.1273 0.7357 -5.575 0
M  V30 38 H -1.8321 -1.9643 0.2674 0
M  V30 39 H 0.8505 5.6713 -6.0225 0
M  V30 40 H 1.8092 1.8269 -7.6829 0
M  V30 41 H -1.2699 0.2838 0.4401 0
M  V30 42 H -2.1773 -3.1901 2.4089 0
M  V30 43 H -3.4348 -1.9646 2.1218 0
M  V30 44 H 1.6735 4.293 -7.9136 0
M  V30 45 H -2.117 -0.4626 3.4796 0
M  V30 46 H -2.8372 -1.1615 5.5506 0
M  V30 47 H -4.0548 -1.6048 4.3643 0
M  V30 48 H -3.1446 -3.9618 4.3431 0
M  V30 49 H -1.877 -3.479 5.4738 0
M  V30 50 H -3.7458 -4.6032 6.6413 0
M  V30 51 H -3.6182 -2.9203 7.1809 0
M  V30 52 H -4.8893 -3.3923 6.0353 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 10 13
M  V30 26 1 18 21
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 23 46
M  V30 48 1 23 47
M  V30 49 1 24 48
M  V30 50 1 24 49
M  V30 51 1 25 50
M  V30 52 1 25 51
M  V30 53 1 25 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01182

>  <SMILES>
CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1

$$$$
DB01681
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0412 -3.2866 1.4419 0
M  V30 2 C -0.3454 -2.8371 0.5566 0
M  V30 3 O 0.3532 -3.5737 -0.3145 0
M  V30 4 C -0.138 -1.4154 0.2808 0
M  V30 5 C -0.9015 -0.7794 -0.7086 0
M  V30 6 C 0.7532 -0.6787 1.0699 0
M  V30 7 C -0.722 0.5905 -0.9578 0
M  V30 8 C -1.9333 -1.5477 -1.426 0
M  V30 9 C 0.9034 0.6935 0.8398 0
M  V30 10 C 1.5218 -1.3173 2.1497 0
M  V30 11 C 0.2034 1.3229 -0.1979 0
M  V30 12 C -1.501 1.2354 -2.0277 0
M  V30 13 O -1.7802 -2.5771 -2.047 0
M  V30 14 O -3.1371 -0.9897 -1.2212 0
M  V30 15 C 1.8698 1.454 1.6313 0
M  V30 16 O 1.5483 -0.9703 3.3115 0
M  V30 17 O 2.2731 -2.3165 1.6693 0
M  V30 18 C 0.501 2.7308 -0.5098 0
M  V30 19 O -1.6381 0.8222 -3.1604 0
M  V30 20 O -2.1221 2.3318 -1.5678 0
M  V30 21 O 3.0544 1.547 1.3906 0
M  V30 22 O 1.2455 2.0237 2.6678 0
M  V30 23 O 0.4824 3.6704 0.2557 0
M  V30 24 O 0.9043 2.8364 -1.7857 0
M  V30 25 H 0.1247 -4.5075 -0.1232 0
M  V30 26 H -3.762 -1.5616 -1.7188 0
M  V30 27 H 2.7803 -2.6488 2.4417 0
M  V30 28 H -2.6519 2.6605 -2.326 0
M  V30 29 H 1.9353 2.5159 3.161 0
M  V30 30 H 1.1408 3.7831 -1.8977 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 9 11
M  V30 25 1 3 25
M  V30 26 1 14 26
M  V30 27 1 17 27
M  V30 28 1 20 28
M  V30 29 1 22 29
M  V30 30 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01681

>  <SMILES>
OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O

$$$$
DB01687
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4776 -2.1509 1.0351 0
M  V30 2 C -0.6141 -1.5157 -0.2323 0 CFG=1
M  V30 3 C 0.8165 -2.7157 1.3254 0 CFG=1
M  V30 4 O 0.0249 -0.2325 -0.2532 0
M  V30 5 C -0.0913 -2.3515 -1.4212 0 CFG=1
M  V30 6 C 1.3349 -3.631 0.2033 0 CFG=2
M  V30 7 C 1.8162 -1.6351 1.7605 0
M  V30 8 C -0.7681 0.8136 0.346 0 CFG=1
M  V30 9 O -0.0432 -1.5574 -2.6234 0
M  V30 10 C 1.2952 -2.9465 -1.1611 0 CFG=2
M  V30 11 O 0.5103 -4.8059 0.126 0
M  V30 12 O 1.3101 -0.9636 2.9187 0
M  V30 13 C 0.1982 1.8764 0.8737 0 CFG=2
M  V30 14 C -1.6954 1.4259 -0.7272 0 CFG=2
M  V30 15 O 2.3139 -1.9464 -1.2587 0
M  V30 16 O -0.498 2.8321 1.684 0
M  V30 17 C 0.9499 2.5542 -0.2785 0 CFG=2
M  V30 18 O -0.9307 1.9701 -1.8187 0
M  V30 19 C -2.7537 2.4048 -0.1894 0
M  V30 20 O 1.6343 3.7166 0.2244 0
M  V30 21 C 0.0411 2.9408 -1.4655 0 CFG=1
M  V30 22 O -3.4371 1.8647 0.9365 0
M  V30 23 O -0.575 4.1985 -1.2104 0
M  V30 24 H -1.6875 -1.3703 -0.3986 0
M  V30 25 H 0.6294 -3.3411 2.208 0
M  V30 26 H -0.7904 -3.1783 -1.595 0
M  V30 27 H 2.3547 -3.9612 0.4323 0
M  V30 28 H 2.7782 -2.0813 2.0305 0
M  V30 29 H 1.9964 -0.8755 0.9996 0
M  V30 30 H -1.3496 0.406 1.1819 0
M  V30 31 H 0.0587 -0.6296 -2.327 0
M  V30 32 H 1.5113 -3.6789 -1.9489 0
M  V30 33 H 0.5303 -5.2433 0.996 0
M  V30 34 H 0.356 -0.8328 2.7601 0
M  V30 35 H 0.9388 1.4099 1.5332 0
M  V30 36 H -2.2568 0.5987 -1.1771 0
M  V30 37 H 2.2086 -1.5644 -2.1521 0
M  V30 38 H 0.1869 3.4758 1.9566 0
M  V30 39 H 1.7057 1.8492 -0.6455 0
M  V30 40 H -2.3551 3.3818 0.0885 0
M  V30 41 H -3.4929 2.599 -0.9748 0
M  V30 42 H 1.0219 4.4629 0.0489 0
M  V30 43 H 0.6836 3.0958 -2.34 0
M  V30 44 H -2.9402 2.1693 1.7217 0
M  V30 45 H -0.8995 4.4987 -2.0781 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 18 21
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 8 10 13 14 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01687

>  <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

$$$$
DB00897
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.8997 1.0734 -3.5539 0
M  V30 2 C 0.3258 0.3885 -3.3694 0
M  V30 3 C -0.1307 -0.1245 -2.1501 0
M  V30 4 C -0.53 0.399 -4.4737 0
M  V30 5 C 0.7392 -0.1752 -0.9471 0
M  V30 6 C -1.4311 -0.6339 -2.037 0
M  V30 7 C -1.8286 -0.1043 -4.3612 0
M  V30 8 N 1.6915 -1.0438 -0.9629 0
M  V30 9 C 0.4144 0.7581 0.1791 0
M  V30 10 C -2.2782 -0.6202 -3.1453 0
M  V30 11 C 2.5933 -1.1853 0.1771 0
M  V30 12 C 0.4435 0.3718 1.5328 0
M  V30 13 C 0.06 2.0791 -0.143 0
M  V30 14 C 1.8418 -1.6646 1.3569 0
M  V30 15 N 0.8157 -0.9376 1.9093 0
M  V30 16 C 0.1569 1.307 2.5407 0
M  V30 17 C -0.2474 2.9923 0.8648 0
M  V30 18 N 1.9978 -2.7885 2.0224 0
M  V30 19 C 0.2849 -1.7571 2.8886 0
M  V30 20 C -0.1967 2.6138 2.2027 0
M  V30 21 Cl -0.6783 4.6053 0.4516 0
M  V30 22 N 1.0224 -2.8453 2.9836 0
M  V30 23 C -0.9426 -1.4906 3.6733 0
M  V30 24 H -0.1919 0.7984 -5.4271 0
M  V30 25 H -1.7802 -1.0599 -1.0997 0
M  V30 26 H -2.4885 -0.0989 -5.2262 0
M  V30 27 H -3.2859 -1.0223 -3.0655 0
M  V30 28 H 3.1181 -0.2456 0.3864 0
M  V30 29 H 3.3643 -1.9182 -0.0847 0
M  V30 30 H 0.0396 2.4173 -1.1761 0
M  V30 31 H 0.2315 1.051 3.5956 0
M  V30 32 H -0.4173 3.3347 2.9871 0
M  V30 33 H -1.3795 -2.4334 4.0188 0
M  V30 34 H -1.7024 -0.978 3.0759 0
M  V30 35 H -0.7142 -0.8878 4.5568 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 14 15
M  V30 25 1 17 20
M  V30 26 2 19 22
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 7 26
M  V30 30 1 10 27
M  V30 31 1 11 28
M  V30 32 1 11 29
M  V30 33 1 13 30
M  V30 34 1 16 31
M  V30 35 1 20 32
M  V30 36 1 23 33
M  V30 37 1 23 34
M  V30 38 1 23 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00897

>  <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

$$$$
DB01538
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3733 -1.6158 -4.2862 0
M  V30 2 C -1.7653 -1.0141 -3.2966 0
M  V30 3 O -1.0377 -0.7694 -2.1778 0
M  V30 4 C -3.1321 -0.419 -3.1515 0
M  V30 5 C 0.2808 -1.3585 -2.1096 0 CFG=2
M  V30 6 C 0.6454 -1.7342 -0.6411 0 CFG=2
M  V30 7 C 1.2714 -0.3485 -2.6987 0
M  V30 8 O -0.5249 -2.2916 0.0474 0
M  V30 9 C 1.1631 -0.5729 0.2278 0 CFG=2
M  V30 10 C 1.348 0.9216 -1.8414 0
M  V30 11 C -1.0734 -1.1832 0.6674 0
M  V30 12 C -0.1762 -0.1283 0.7125 0
M  V30 13 C 1.8979 0.5797 -0.4539 0 CFG=1
M  V30 14 C 1.9945 -1.0509 1.4488 0
M  V30 15 C -2.3714 -1.0381 1.1194 0
M  V30 16 C -0.5315 1.1492 1.0977 0
M  V30 17 C 1.9049 1.7596 0.568 0 CFG=1
M  V30 18 C 3.0274 -0.0073 1.9142 0
M  V30 19 O -3.1788 -2.1344 1.0415 0
M  V30 20 C -2.7429 0.2362 1.5789 0
M  V30 21 C -1.8387 1.3254 1.5483 0
M  V30 22 C 0.461 2.266 0.9001 0
M  V30 23 N 2.523 1.3651 1.8626 0
M  V30 24 C -4.4926 -2.0031 1.5643 0
M  V30 25 C 3.5335 2.3231 2.3017 0
M  V30 26 H -3.6371 -0.8569 -2.2867 0
M  V30 27 H -3.0541 0.6655 -3.0428 0
M  V30 28 H -3.7208 -0.6401 -4.0462 0
M  V30 29 H 0.2882 -2.2868 -2.6941 0
M  V30 30 H 1.4076 -2.5222 -0.6882 0
M  V30 31 H 2.2648 -0.805 -2.7811 0
M  V30 32 H 0.9581 -0.0622 -3.7092 0
M  V30 33 H 0.3626 1.3956 -1.7854 0
M  V30 34 H 2.0136 1.6455 -2.3264 0
M  V30 35 H 2.9382 0.2741 -0.6401 0
M  V30 36 H 2.552 -1.9596 1.1889 0
M  V30 37 H 1.35 -1.3182 2.2968 0
M  V30 38 H 2.464 2.5922 0.1207 0
M  V30 39 H 3.9373 -0.1037 1.307 0
M  V30 40 H 3.3202 -0.258 2.9415 0
M  V30 41 H -3.7475 0.4331 1.9399 0
M  V30 42 H -2.1786 2.3079 1.8675 0
M  V30 43 H 0.1093 2.8843 0.0645 0
M  V30 44 H 0.476 2.9114 1.7874 0
M  V30 45 H -4.4726 -1.7456 2.6286 0
M  V30 46 H -4.9906 -2.9724 1.4662 0
M  V30 47 H -5.0727 -1.2721 0.9917 0
M  V30 48 H 4.3937 2.3482 1.6236 0
M  V30 49 H 3.1098 3.3317 2.3621 0
M  V30 50 H 3.8929 2.0743 3.3063 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 10 13
M  V30 26 2 11 12
M  V30 27 1 17 22
M  V30 28 1 18 23
M  V30 29 1 20 21
M  V30 30 1 4 26
M  V30 31 1 4 27
M  V30 32 1 4 28
M  V30 33 1 5 29
M  V30 34 1 6 30
M  V30 35 1 7 31
M  V30 36 1 7 32
M  V30 37 1 10 33
M  V30 38 1 10 34
M  V30 39 1 13 35
M  V30 40 1 14 36
M  V30 41 1 14 37
M  V30 42 1 17 38
M  V30 43 1 18 39
M  V30 44 1 18 40
M  V30 45 1 20 41
M  V30 46 1 21 42
M  V30 47 1 22 43
M  V30 48 1 22 44
M  V30 49 1 24 45
M  V30 50 1 24 46
M  V30 51 1 24 47
M  V30 52 1 25 48
M  V30 53 1 25 49
M  V30 54 1 25 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 6 9 13 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01538

>  <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2OC(C)=O

$$$$
DB01274
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3582 -6.3771 -0.9427 0
M  V30 2 C -2.3814 -5.2381 -0.4907 0
M  V30 3 N -3.0476 -4.904 0.6475 0
M  V30 4 C -3.152 -3.649 1.2718 0
M  V30 5 C -3.9392 -3.5787 2.4298 0
M  V30 6 C -2.5199 -2.4921 0.8094 0
M  V30 7 O -4.5517 -4.7236 2.8721 0
M  V30 8 C -4.1 -2.3819 3.1207 0
M  V30 9 C -2.6731 -1.2697 1.4923 0
M  V30 10 C -3.4647 -1.2321 2.6515 0
M  V30 11 C -1.9555 -0.0336 0.9884 0 CFG=1
M  V30 12 O -2.6958 1.1433 1.3288 0
M  V30 13 C -0.5233 0.0654 1.5669 0
M  V30 14 N 0.0982 1.3594 1.2183 0
M  V30 15 C 1.5403 1.3912 1.5355 0 CFG=1
M  V30 16 C 2.4331 0.6238 0.5255 0
M  V30 17 C 1.9805 2.8549 1.6669 0
M  V30 18 C 2.4732 1.1692 -0.8844 0
M  V30 19 C 1.4215 0.9314 -1.7752 0
M  V30 20 C 3.5704 1.9199 -1.3273 0
M  V30 21 C 1.4669 1.4369 -3.0765 0
M  V30 22 C 3.6144 2.4254 -2.6321 0
M  V30 23 C 2.5609 2.1856 -3.5131 0
M  V30 24 O 2.4776 2.6195 -4.8074 0
M  V30 25 C 3.5707 3.3836 -5.2996 0
M  V30 26 H -1.8566 -4.4126 -0.9892 0
M  V30 27 H -3.5451 -5.6636 1.1039 0
M  V30 28 H -1.9005 -2.5103 -0.0812 0
M  V30 29 H -5.0825 -4.5057 3.6567 0
M  V30 30 H -4.7097 -2.3213 4.0165 0
M  V30 31 H -3.5938 -0.2948 3.191 0
M  V30 32 H -1.9151 -0.0677 -0.1077 0
M  V30 33 H -2.2496 1.8599 0.8416 0
M  V30 34 H -0.5558 -0.0165 2.6609 0
M  V30 35 H 0.0647 -0.7774 1.189 0
M  V30 36 H -0.3678 2.0774 1.7776 0
M  V30 37 H 1.6899 0.9335 2.5229 0
M  V30 38 H 3.4574 0.6017 0.9227 0
M  V30 39 H 2.1358 -0.431 0.4773 0
M  V30 40 H 1.4461 3.3494 2.4863 0
M  V30 41 H 1.7858 3.4265 0.7531 0
M  V30 42 H 3.0512 2.9197 1.8888 0
M  V30 43 H 0.5557 0.355 -1.4612 0
M  V30 44 H 4.4038 2.1208 -0.6577 0
M  V30 45 H 0.6403 1.2462 -3.7562 0
M  V30 46 H 4.4853 3.0012 -2.9253 0
M  V30 47 H 3.6871 4.3151 -4.7357 0
M  V30 48 H 3.3521 3.649 -6.3384 0
M  V30 49 H 4.4962 2.7986 -5.2934 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 10
M  V30 26 1 22 23
M  V30 27 1 2 26
M  V30 28 1 3 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 17 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 25 47
M  V30 49 1 25 48
M  V30 50 1 25 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01274

>  <SMILES>
COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1

$$$$
DB00983
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3287 -4.9595 4.9595 0
M  V30 2 C -4.3621 -3.7596 5.193 0
M  V30 3 N -3.9451 -2.7385 4.3832 0
M  V30 4 C -3.3761 -2.807 3.0899 0
M  V30 5 C -3.4142 -3.896 2.2099 0
M  V30 6 C -2.7504 -1.6253 2.6512 0
M  V30 7 O -3.9953 -5.1032 2.4695 0
M  V30 8 C -2.8513 -3.7978 0.935 0
M  V30 9 C -2.1756 -1.5143 1.3727 0
M  V30 10 C -2.2341 -2.6198 0.5179 0
M  V30 11 C -1.4794 -0.2485 0.9196 0 CFG=1
M  V30 12 O -1.9714 0.8845 1.646 0
M  V30 13 C 0.0552 -0.3495 1.0968 0
M  V30 14 N 0.7026 0.956 0.8518 0
M  V30 15 C 2.172 0.842 0.7574 0 CFG=1
M  V30 16 C 2.6823 0.2719 -0.5918 0
M  V30 17 C 2.7891 2.2158 1.0499 0
M  V30 18 C 2.4084 1.1098 -1.8207 0
M  V30 19 C 1.1441 1.1121 -2.4188 0
M  V30 20 C 3.4199 1.8967 -2.3872 0
M  V30 21 C 0.8988 1.8874 -3.5546 0
M  V30 22 C 3.1723 2.6728 -3.5258 0
M  V30 23 C 1.9086 2.6713 -4.1148 0
M  V30 24 O 1.5348 3.3802 -5.223 0
M  V30 25 C 2.5304 4.1926 -5.8309 0
M  V30 26 H -4.755 -3.3731 6.1491 0
M  V30 27 H -4.022 -1.8086 4.7782 0
M  V30 28 H -2.7035 -0.7603 3.3111 0
M  V30 29 H -4.1513 -5.1776 3.4341 0
M  V30 30 H -2.8991 -4.6516 0.2632 0
M  V30 31 H -1.8045 -2.5745 -0.4802 0
M  V30 32 H -1.7242 -0.0695 -0.1352 0
M  V30 33 H -1.5758 1.6497 1.1888 0
M  V30 34 H 0.2921 -0.6632 2.1216 0
M  V30 35 H 0.4358 -1.1206 0.4189 0
M  V30 36 H 0.4791 1.5561 1.6489 0
M  V30 37 H 2.5216 0.1705 1.5533 0
M  V30 38 H 3.7666 0.1143 -0.509 0
M  V30 39 H 2.2724 -0.7314 -0.7617 0
M  V30 40 H 2.5434 2.5437 2.0665 0
M  V30 41 H 2.4275 2.9847 0.3585 0
M  V30 42 H 3.881 2.1747 0.9746 0
M  V30 43 H 0.3383 0.514 -2.0021 0
M  V30 44 H 4.4134 1.9146 -1.9449 0
M  V30 45 H -0.0898 1.8808 -4.0062 0
M  V30 46 H 3.9884 3.2652 -3.9247 0
M  V30 47 H 2.8763 4.9731 -5.145 0
M  V30 48 H 2.0765 4.687 -6.6952 0
M  V30 49 H 3.3664 3.5867 -6.1954 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 10
M  V30 26 1 22 23
M  V30 27 1 2 26
M  V30 28 1 3 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 17 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 25 47
M  V30 49 1 25 48
M  V30 50 1 25 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00983

>  <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1

$$$$
DB01569
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7111 -3.5496 -3.065 0
M  V30 2 C 2.8251 -3.1598 -2.3161 0
M  V30 3 C 1.3793 -3.3757 -2.5515 0
M  V30 4 C 3.1996 -2.4165 -1.0925 0
M  V30 5 C 0.4763 -2.8877 -1.681 0
M  V30 6 C 0.8519 -4.1299 -3.7163 0
M  V30 7 C 2.2896 -1.9306 -0.2317 0
M  V30 8 C 0.7765 -2.0929 -0.4158 0 CFG=1
M  V30 9 O 1.5382 -4.6389 -4.5915 0
M  V30 10 C 2.7413 -1.1153 0.9528 0
M  V30 11 C 0.1474 -0.6368 -0.4588 0 CFG=1
M  V30 12 C 0.2102 -2.9412 0.7468 0
M  V30 13 C 2.1182 0.2745 0.9033 0
M  V30 14 C -1.3998 -0.5767 -0.6703 0 CFG=2
M  V30 15 C 0.5865 0.2058 0.7937 0 CFG=1
M  V30 16 O -1.755 -1.0976 -1.9531 0
M  V30 17 C -1.9874 0.849 -0.5925 0
M  V30 18 C -0.0267 1.6091 0.716 0 CFG=1
M  V30 19 C -1.5679 1.5887 0.6824 0 CFG=1
M  V30 20 C 0.2904 2.6 1.8331 0
M  V30 21 C -1.8806 3.1162 0.7468 0 CFG=2
M  V30 22 C -2.2107 0.8758 1.9077 0
M  V30 23 C -0.8352 3.6474 1.7619 0
M  V30 24 O -3.1977 3.3434 1.2405 0
M  V30 25 C -1.7727 3.8695 -0.5848 0
M  V30 26 H 4.2668 -2.2745 -0.9574 0
M  V30 27 H -0.5785 -3.0973 -1.8537 0
M  V30 28 H -0.2472 -4.2151 -3.7627 0
M  V30 29 H 3.8331 -1.0124 0.9757 0
M  V30 30 H 2.4641 -1.6235 1.8832 0
M  V30 31 H 0.5858 -0.1461 -1.3438 0
M  V30 32 H -0.857 -3.1524 0.6142 0
M  V30 33 H 0.7207 -3.9107 0.8133 0
M  V30 34 H 0.3217 -2.4589 1.722 0
M  V30 35 H 2.5284 0.8328 0.0516 0
M  V30 36 H 2.4097 0.8195 1.8087 0
M  V30 37 H -1.8994 -1.2103 0.0674 0
M  V30 38 H 0.2253 -0.2825 1.7046 0
M  V30 39 H -1.4584 -0.4642 -2.6304 0
M  V30 40 H -3.081 0.8018 -0.6738 0
M  V30 41 H -1.6581 1.3979 -1.4837 0
M  V30 42 H 0.3481 2.059 -0.2157 0
M  V30 43 H 1.2718 3.066 1.6972 0
M  V30 44 H 0.2911 2.1115 2.814 0
M  V30 45 H -1.9739 1.3752 2.8526 0
M  V30 46 H -1.8944 -0.1646 2.0141 0
M  V30 47 H -3.303 0.8607 1.8143 0
M  V30 48 H -1.2739 3.7938 2.7561 0
M  V30 49 H -0.4307 4.6182 1.4535 0
M  V30 50 H -3.303 4.2985 1.3932 0
M  V30 51 H -2.5471 3.5385 -1.2855 0
M  V30 52 H -0.795 3.7561 -1.0606 0
M  V30 53 H -1.9482 4.9414 -0.4337 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 7 8
M  V30 26 1 13 15
M  V30 27 1 18 19
M  V30 28 1 21 23
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 17 41
M  V30 45 1 18 42
M  V30 46 1 20 43
M  V30 47 1 20 44
M  V30 48 1 22 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 25 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 8 11 14 15 18 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01569

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C(C=O)=C[C@]12C

$$$$
DB01420
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2198 4.4154 -1.6038 0
M  V30 2 C 4.2177 3.8763 -1.1407 0
M  V30 3 C 3.1224 3.4696 -2.0503 0
M  V30 4 C 4.0141 3.689 0.3389 0
M  V30 5 C 2.0199 2.8447 -1.599 0
M  V30 6 C 3.1921 2.4368 0.6084 0
M  V30 7 C 1.8264 2.4069 -0.1405 0 CFG=2
M  V30 8 C 0.8793 2.5679 -2.5501 0
M  V30 9 C 1.2726 0.9303 -0.103 0 CFG=2
M  V30 10 C 0.8609 3.4048 0.5378 0
M  V30 11 C 0.4175 1.118 -2.4843 0
M  V30 12 C 0.0493 0.7178 -1.0499 0 CFG=1
M  V30 13 C 0.9957 0.3983 1.3305 0
M  V30 14 C -0.3854 -0.7491 -0.9735 0 CFG=1
M  V30 15 C 0.4339 -1.0345 1.3579 0
M  V30 16 C -0.7937 -1.1756 0.449 0 CFG=2
M  V30 17 C -1.5529 -1.2229 -1.8342 0
M  V30 18 C -1.2196 -2.6339 0.1661 0 CFG=2
M  V30 19 C -1.9766 -0.3725 1.0496 0
M  V30 20 C -2.0096 -2.5281 -1.1579 0
M  V30 21 O -2.013 -3.1648 1.2301 0
M  V30 22 C -2.225 -4.5088 1.1904 0
M  V30 23 O -1.7886 -5.2728 0.3411 0
M  V30 24 C -3.092 -4.9345 2.3456 0
M  V30 25 C -4.5365 -4.5359 2.1172 0
M  V30 26 H 3.2509 3.7628 -3.0867 0
M  V30 27 H 4.9957 3.5831 0.814 0
M  V30 28 H 3.5339 4.5852 0.7444 0
M  V30 29 H 3.7928 1.5673 0.3064 0
M  V30 30 H 3.0417 2.3484 1.6911 0
M  V30 31 H 0.0413 3.2314 -2.3026 0
M  V30 32 H 1.1599 2.8006 -3.5848 0
M  V30 33 H 2.0747 0.2884 -0.503 0
M  V30 34 H 1.1837 4.4419 0.3881 0
M  V30 35 H -0.1572 3.3304 0.1434 0
M  V30 36 H 0.8069 3.2422 1.6194 0
M  V30 37 H 1.2078 0.4605 -2.8693 0
M  V30 38 H -0.4482 0.9947 -3.1453 0
M  V30 39 H -0.7814 1.3565 -0.7303 0
M  V30 40 H 1.9221 0.4009 1.9154 0
M  V30 41 H 0.3006 1.0622 1.8541 0
M  V30 42 H 0.484 -1.3538 -1.2819 0
M  V30 43 H 1.2242 -1.7238 1.0332 0
M  V30 44 H 0.1861 -1.3141 2.389 0
M  V30 45 H -2.3688 -0.4916 -1.8432 0
M  V30 46 H -1.2529 -1.3975 -2.8724 0
M  V30 47 H -0.3254 -3.2565 0.0217 0
M  V30 48 H -2.1957 -0.7122 2.0688 0
M  V30 49 H -1.7726 0.6996 1.1113 0
M  V30 50 H -2.8974 -0.4869 0.469 0
M  V30 51 H -1.7897 -3.3906 -1.7968 0
M  V30 52 H -3.0929 -2.5216 -0.9921 0
M  V30 53 H -2.6997 -4.4951 3.2691 0
M  V30 54 H -3.0118 -6.022 2.452 0
M  V30 55 H -5.164 -4.8836 2.9434 0
M  V30 56 H -4.9202 -4.9688 1.1873 0
M  V30 57 H -4.6399 -3.4481 2.044 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 6 7
M  V30 26 1 11 12
M  V30 27 1 15 16
M  V30 28 1 18 20
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 19 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 24 53
M  V30 57 1 24 54
M  V30 58 1 25 55
M  V30 59 1 25 56
M  V30 60 1 25 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01420

>  <SMILES>
[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

$$$$
DB01295
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0784 1.4126 3.0626 0
M  V30 2 C 0.0868 2.672 3.5964 0
M  V30 3 C 1.004 1.1488 2.0087 0
M  V30 4 C -0.8661 2.8873 4.5976 0
M  V30 5 C 0.9427 3.7115 3.234 0
M  V30 6 C 0.8207 -0.2916 1.5258 0 CFG=2
M  V30 7 C -0.9817 4.1323 5.2309 0
M  V30 8 C 0.8454 4.9523 3.8696 0
M  V30 9 O 1.7698 -0.575 0.4879 0
M  V30 10 C -0.5982 -0.5426 0.9766 0
M  V30 11 C -0.1081 5.161 4.8661 0
M  V30 12 C -1.9857 4.3369 6.326 0
M  V30 13 N -0.6469 -1.8983 0.3924 0
M  V30 14 C -1.9298 -2.1739 -0.2714 0
M  V30 15 C -2.128 -1.4744 -1.628 0
M  V30 16 C -1.1719 -1.9431 -2.7004 0
M  V30 17 C 0.0699 -1.314 -2.8728 0
M  V30 18 C -1.508 -3.0174 -3.5298 0
M  V30 19 C 0.9641 -1.7473 -3.86 0
M  V30 20 C -0.6282 -3.4476 -4.527 0
M  V30 21 O 2.1896 -1.1706 -4.0922 0
M  V30 22 C 0.6065 -2.8157 -4.7046 0
M  V30 23 C 2.739 -0.3861 -3.0416 0
M  V30 24 O 1.5315 -3.171 -5.6552 0
M  V30 25 C 1.1843 -4.2147 -6.5528 0
M  V30 26 H 0.8424 1.8367 1.1686 0
M  V30 27 H 2.0346 1.2728 2.3647 0
M  V30 28 H -1.5248 2.0702 4.8838 0
M  V30 29 H 1.7007 3.5911 2.4674 0
M  V30 30 H 1.0138 -0.9836 2.3547 0
M  V30 31 H 1.5191 5.7581 3.5889 0
M  V30 32 H 1.3916 -1.3549 0.0264 0
M  V30 33 H -0.8056 0.2013 0.2005 0
M  V30 34 H -1.3457 -0.4384 1.7707 0
M  V30 35 H -0.1642 6.1307 5.3557 0
M  V30 36 H -2.8789 3.7265 6.1557 0
M  V30 37 H -1.5481 4.063 7.2909 0
M  V30 38 H -2.3105 5.3819 6.3686 0
M  V30 39 H -0.526 -2.5775 1.147 0
M  V30 40 H -1.993 -3.2581 -0.4272 0
M  V30 41 H -2.7575 -1.9127 0.3994 0
M  V30 42 H -3.1545 -1.6647 -1.9689 0
M  V30 43 H -2.0622 -0.3847 -1.5269 0
M  V30 44 H 0.3168 -0.478 -2.226 0
M  V30 45 H -2.462 -3.5262 -3.4113 0
M  V30 46 H -0.9373 -4.2812 -5.1479 0
M  V30 47 H 2.1956 0.5575 -2.9309 0
M  V30 48 H 3.7711 -0.143 -3.312 0
M  V30 49 H 2.7655 -0.9436 -2.1001 0
M  V30 50 H 1.0454 -5.162 -6.0216 0
M  V30 51 H 2.0163 -4.3455 -7.2515 0
M  V30 52 H 0.2966 -3.9547 -7.139 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 8 11
M  V30 26 1 20 22
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 4 28
M  V30 30 1 5 29
M  V30 31 1 6 30
M  V30 32 1 8 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 12 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 14 41
M  V30 43 1 15 42
M  V30 44 1 15 43
M  V30 45 1 17 44
M  V30 46 1 18 45
M  V30 47 1 20 46
M  V30 48 1 23 47
M  V30 49 1 23 48
M  V30 50 1 23 49
M  V30 51 1 25 50
M  V30 52 1 25 51
M  V30 53 1 25 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01295

>  <SMILES>
COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

$$$$
DB01115
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3977 -3.3451 -1.9901 0
M  V30 2 N -0.0125 -2.8321 -0.94 0 CHG=1
M  V30 3 O 0.3355 -3.1547 0.203 0 CHG=-1
M  V30 4 C -1.0132 -1.7827 -1.0629 0
M  V30 5 C -0.8104 -0.4984 -0.5175 0
M  V30 6 C -2.1917 -2.1223 -1.7471 0
M  V30 7 C -1.8574 0.4345 -0.677 0
M  V30 8 C 0.4791 -0.0621 0.1946 0
M  V30 9 C -3.2022 -1.1751 -1.8883 0
M  V30 10 C -3.0357 0.099 -1.3515 0
M  V30 11 C 1.1611 1.0565 -0.6039 0
M  V30 12 C 0.2284 0.3285 1.6492 0
M  V30 13 C 1.3342 2.2921 -0.0802 0
M  V30 14 C 1.5697 0.7432 -1.9938 0
M  V30 15 C 0.4402 1.5876 2.0936 0
M  V30 16 C -0.1049 -0.7469 2.6053 0
M  V30 17 N 0.9243 2.5474 1.2194 0
M  V30 18 C 1.9964 3.4421 -0.7972 0
M  V30 19 O 1.4292 1.4921 -2.9471 0
M  V30 20 O 2.1021 -0.503 -2.031 0
M  V30 21 C 0.2043 2.0475 3.5102 0
M  V30 22 O 0.5772 -1.0251 3.5794 0
M  V30 23 O -1.2744 -1.3304 2.2525 0
M  V30 24 C 2.5097 -0.9261 -3.3334 0
M  V30 25 C -1.6621 -2.4072 3.1055 0
M  V30 26 H -2.3269 -3.117 -2.1672 0
M  V30 27 H -1.7599 1.4447 -0.2784 0
M  V30 28 H 1.2011 -0.8844 0.2371 0
M  V30 29 H -4.1189 -1.4275 -2.4161 0
M  V30 30 H -3.8237 0.8414 -1.4618 0
M  V30 31 H 1.0859 3.4812 1.5899 0
M  V30 32 H 1.2409 4.0725 -1.2766 0
M  V30 33 H 2.7176 3.1136 -1.5505 0
M  V30 34 H 2.5588 4.0636 -0.0908 0
M  V30 35 H -0.3247 3.0073 3.5116 0
M  V30 36 H 1.1603 2.183 4.026 0
M  V30 37 H -0.4086 1.3543 4.0927 0
M  V30 38 H 2.9355 -1.9293 -3.2456 0
M  V30 39 H 1.6477 -0.972 -4.0062 0
M  V30 40 H 3.2784 -0.2564 -3.7314 0
M  V30 41 H -2.5859 -2.8372 2.7085 0
M  V30 42 H -0.8947 -3.1876 3.1161 0
M  V30 43 H -1.857 -2.0404 4.118 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 9 10
M  V30 26 1 15 17
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 21 35
M  V30 37 1 21 36
M  V30 38 1 21 37
M  V30 39 1 24 38
M  V30 40 1 24 39
M  V30 41 1 24 40
M  V30 42 1 25 41
M  V30 43 1 25 42
M  V30 44 1 25 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01115

>  <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

$$$$
DB01553
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.3986 -1.9019 -0.8266 0
M  V30 2 C -1.7172 -1.6033 0.7357 0
M  V30 3 C -0.454 -1.0073 0.9447 0
M  V30 4 C -2.5108 -2.022 1.8175 0
M  V30 5 C -0.0272 -0.8998 2.2921 0
M  V30 6 C 0.462 -0.5195 -0.2087 0 CFG=2
M  V30 7 C -2.0682 -1.8744 3.1278 0
M  V30 8 C -0.8216 -1.3171 3.3646 0
M  V30 9 O 0.7494 -1.727 -0.9645 0
M  V30 10 N 1.7767 -0.029 0.2847 0
M  V30 11 C -0.2265 0.497 -1.147 0
M  V30 12 C 2.1391 -2.0083 -0.7965 0
M  V30 13 C 1.9717 1.4191 0.3893 0
M  V30 14 C 2.7652 -0.6548 -0.5817 0
M  V30 15 C -0.6802 1.7448 -0.6732 0
M  V30 16 C -0.4604 0.1945 -2.5063 0
M  V30 17 C 0.8624 2.0836 1.2075 0
M  V30 18 N -0.3683 2.2041 0.6104 0
M  V30 19 C -1.4214 2.6046 -1.4924 0
M  V30 20 C -1.1751 1.0679 -3.3267 0
M  V30 21 O 1.0494 2.53 2.339 0
M  V30 22 C -1.6694 2.2648 -2.8209 0
M  V30 23 Cl -1.4586 0.6565 -4.9727 0
M  V30 24 H -3.483 -2.4763 1.638 0
M  V30 25 H 0.9479 -0.4817 2.5367 0
M  V30 26 H -2.6892 -2.2029 3.9566 0
M  V30 27 H -0.4565 -1.2046 4.3828 0
M  V30 28 H 2.262 -2.6662 0.0714 0
M  V30 29 H 2.5209 -2.515 -1.6866 0
M  V30 30 H 2.9163 1.6151 0.9114 0
M  V30 31 H 2.0475 1.9133 -0.5872 0
M  V30 32 H 2.8511 -0.1263 -1.5393 0
M  V30 33 H 3.7545 -0.7259 -0.121 0
M  V30 34 H -0.1185 -0.7509 -2.9233 0
M  V30 35 H -1.0544 2.7328 1.1354 0
M  V30 36 H -1.7805 3.5593 -1.1152 0
M  V30 37 H -2.2336 2.9415 -3.457 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 7 8
M  V30 24 1 12 14
M  V30 25 1 17 18
M  V30 26 1 20 22
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 12 28
M  V30 32 1 12 29
M  V30 33 1 13 30
M  V30 34 1 13 31
M  V30 35 1 14 32
M  V30 36 1 14 33
M  V30 37 1 16 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 22 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01553

>  <SMILES>
ClC1=CC2=C(NC(=O)CN3CCOC23C2=CC=CC=C2Cl)C=C1

$$$$
DB01333
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.3616 -1.5467 2.6876 0
M  V30 2 C 2.6372 -2.091 0.9772 0 CFG=1
M  V30 3 C 1.5759 -3.1272 3.1625 0
M  V30 4 N 1.4335 -2.6098 0.357 0
M  V30 5 C 2.5688 -0.9577 -0.1023 0 CFG=1
M  V30 6 C 0.3412 -3.3511 2.3254 0
M  V30 7 C 0.3159 -3.077 1.0002 0
M  V30 8 C 1.597 -1.983 -0.8336 0
M  V30 9 N 1.7514 0.2774 0.2366 0
M  V30 10 C -0.8531 -3.8268 3.1135 0
M  V30 11 C -1.0433 -3.0285 0.2416 0
M  V30 12 O 0.9939 -1.9832 -1.8841 0
M  V30 13 C 1.1519 0.933 -0.8248 0
M  V30 14 O -1.5891 -4.1171 -0.0471 0
M  V30 15 O -1.4101 -1.8273 -0.0166 0 CHG=-1
M  V30 16 O 1.756 1.1361 -1.8782 0
M  V30 17 C -0.3859 1.1378 -0.7033 0 CFG=2
M  V30 18 N -1.0669 0.0698 -1.4793 0 CHG=1
M  V30 19 C -0.7682 2.532 -1.1481 0
M  V30 20 C -1.1725 2.8573 -2.3961 0
M  V30 21 C -0.6564 3.5793 -0.055 0
M  V30 22 C -1.544 4.2511 -2.8277 0
M  V30 23 C -1.0437 4.9635 -0.4846 0
M  V30 24 C -1.4429 5.2649 -1.7288 0
M  V30 25 H 3.4893 -2.7707 0.858 0
M  V30 26 H 2.2782 -3.9603 3.0535 0
M  V30 27 H 1.3208 -3.0426 4.2238 0
M  V30 28 H 3.5049 -0.7313 -0.6168 0
M  V30 29 H 1.3071 0.2734 1.1537 0
M  V30 30 H -1.1095 -3.0932 3.8855 0
M  V30 31 H -1.7495 -3.9884 2.5117 0
M  V30 32 H -0.6179 -4.7766 3.6056 0
M  V30 33 H -0.7055 0.9821 0.3332 0
M  V30 34 H -2.0018 0.2891 -1.814 0
M  V30 35 H -1.2209 -0.765 -0.8483 0
M  V30 36 H -0.4791 -0.3352 -2.2216 0
M  V30 37 H -1.2155 2.1125 -3.187 0
M  V30 38 H 0.376 3.6087 0.3123 0
M  V30 39 H -1.3003 3.2907 0.7845 0
M  V30 40 H -2.5718 4.2404 -3.2079 0
M  V30 41 H -0.8889 4.5533 -3.6523 0
M  V30 42 H -0.9888 5.7502 0.2641 0
M  V30 43 H -1.7065 6.2903 -1.9761 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 5 8
M  V30 25 2 6 7
M  V30 26 2 23 24
M  V30 27 1 2 25
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01333

>  <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O

$$$$
DB01491
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.7779 2.1424 0.7137 0
M  V30 2 C -1.9272 2.1258 -0.1833 0
M  V30 3 C -0.6812 1.1458 -0.1461 0
M  V30 4 C -2.0618 3.0658 -1.3825 0
M  V30 5 C 0.6195 1.9824 0.0655 0
M  V30 6 C -0.7793 0.3461 -1.4778 0
M  V30 7 C -0.8541 0.274 1.1664 0
M  V30 8 C -2.9427 4.2653 -1.0741 0
M  V30 9 C 1.8784 1.5146 -0.3582 0
M  V30 10 C 0.5948 3.1943 0.7862 0
M  V30 11 C -0.0969 0.7409 -2.6474 0
M  V30 12 C -1.6897 -0.7192 -1.6107 0
M  V30 13 C 0.2787 -0.7024 1.6048 0 CFG=2
M  V30 14 C 3.0453 2.2494 -0.1329 0
M  V30 15 C 1.762 3.9301 1.0116 0
M  V30 16 C -0.2515 0.0553 -3.8567 0
M  V30 17 C -1.8475 -1.4063 -2.819 0
M  V30 18 N 0.4667 -1.8008 0.6496 0
M  V30 19 C 0.0074 -1.1429 3.0533 0
M  V30 20 C 2.9854 3.4618 0.545 0
M  V30 21 C -1.1203 -1.0253 -3.9398 0
M  V30 22 C 1.8514 -2.2305 0.4458 0
M  V30 23 C -0.4747 -2.9216 0.6959 0
M  V30 24 C 2.3173 -3.3496 1.3749 0
M  V30 25 C -0.0624 -4.0922 1.5939 0
M  V30 26 C 1.3672 -4.538 1.3201 0
M  V30 27 H -2.4927 2.5049 -2.2175 0
M  V30 28 H -1.0733 3.4299 -1.6759 0
M  V30 29 H -1.8067 -0.2696 1.141 0
M  V30 30 H -0.9797 0.9807 2.0026 0
M  V30 31 H -2.9876 4.9365 -1.9373 0
M  V30 32 H -2.5529 4.8289 -0.22 0
M  V30 33 H -3.9644 3.9537 -0.8329 0
M  V30 34 H 1.9679 0.5528 -0.8605 0
M  V30 35 H -0.3326 3.5838 1.2034 0
M  V30 36 H 0.5593 1.6086 -2.6491 0
M  V30 37 H -2.3076 -1.0342 -0.7743 0
M  V30 38 H 1.2012 -0.1155 1.6588 0
M  V30 39 H 4.0015 1.8657 -0.4788 0
M  V30 40 H 1.7139 4.8654 1.5642 0
M  V30 41 H 0.3009 0.3771 -4.7357 0
M  V30 42 H -2.5474 -2.2356 -2.8809 0
M  V30 43 H -0.0158 -0.2704 3.7168 0
M  V30 44 H 0.7946 -1.7998 3.4311 0
M  V30 45 H -0.957 -1.6505 3.1555 0
M  V30 46 H 3.8927 4.0321 0.7249 0
M  V30 47 H -1.2434 -1.558 -4.8784 0
M  V30 48 H 1.9381 -2.5845 -0.5901 0
M  V30 49 H 2.5485 -1.3878 0.515 0
M  V30 50 H -0.5714 -3.3085 -0.3271 0
M  V30 51 H -1.4817 -2.5888 0.9711 0
M  V30 52 H 2.397 -2.9811 2.4031 0
M  V30 53 H 3.322 -3.6739 1.08 0
M  V30 54 H -0.162 -3.8222 2.65 0
M  V30 55 H -0.7438 -4.9347 1.4266 0
M  V30 56 H 1.4214 -5.0054 0.3292 0
M  V30 57 H 1.6707 -5.2968 2.0496 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 15 20
M  V30 27 1 17 21
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 20 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 22 49
M  V30 52 1 23 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 25 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 59 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01491

>  <SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01557
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1847 -0.1579 2.4496 0
M  V30 2 C 0.2111 -0.7987 2.8481 0
M  V30 3 N -0.8718 -1.1157 2.0251 0
M  V30 4 C 0.1411 -1.2891 4.2927 0
M  V30 5 C -1.9838 -1.8535 2.4916 0
M  V30 6 C -0.9325 -0.6962 0.6076 0
M  V30 7 C 1.3652 -0.8912 5.1017 0
M  V30 8 C -1.9879 -3.2458 2.3809 0
M  V30 9 C -3.0856 -1.1834 3.0283 0
M  V30 10 C 0.1875 -1.3006 -0.2456 0
M  V30 11 C -0.9775 0.8252 0.4345 0
M  V30 12 C -3.0936 -3.9708 2.8247 0
M  V30 13 C -4.1892 -1.9125 3.4709 0
M  V30 14 C 0.0388 -0.8644 -1.704 0
M  V30 15 C -1.0781 1.1941 -1.0464 0
M  V30 16 C -4.1921 -3.3045 3.3702 0
M  V30 17 N 0.0191 0.5974 -1.8161 0
M  V30 18 C 0.0925 1.125 -3.1986 0 CFG=1
M  V30 19 C 1.5304 1.0381 -3.7809 0
M  V30 20 C -0.9007 0.4672 -4.1684 0
M  V30 21 C 2.4938 2.0377 -3.178 0
M  V30 22 C 2.8205 3.2148 -3.866 0
M  V30 23 C 3.0648 1.8102 -1.9189 0
M  V30 24 C 3.7043 4.1404 -3.3075 0
M  V30 25 C 3.9454 2.7376 -1.3603 0
M  V30 26 C 4.2666 3.9015 -2.0551 0
M  V30 27 H 0.0586 -2.3807 4.2959 0
M  V30 28 H -0.7478 -0.8655 4.7713 0
M  V30 29 H -1.8787 -1.0846 0.2005 0
M  V30 30 H 1.2786 -1.2591 6.1287 0
M  V30 31 H 1.4765 0.1975 5.1371 0
M  V30 32 H 2.2782 -1.3089 4.6648 0
M  V30 33 H -1.1353 -3.7668 1.9543 0
M  V30 34 H -3.0872 -0.0996 3.1057 0
M  V30 35 H 0.1557 -2.3951 -0.1846 0
M  V30 36 H 1.1746 -0.9964 0.1203 0
M  V30 37 H -0.0848 1.297 0.8612 0
M  V30 38 H -1.837 1.2397 0.975 0
M  V30 39 H -3.1004 -5.0548 2.7451 0
M  V30 40 H -5.0476 -1.3964 3.8935 0
M  V30 41 H 0.8802 -1.2869 -2.2628 0
M  V30 42 H -0.8778 -1.304 -2.1164 0
M  V30 43 H -1.0395 2.2879 -1.1171 0
M  V30 44 H -2.0515 0.8778 -1.4411 0
M  V30 45 H -5.0534 -3.8713 3.7158 0
M  V30 46 H -0.1598 2.1945 -3.17 0
M  V30 47 H 1.9484 0.0296 -3.6782 0
M  V30 48 H 1.4903 1.2152 -4.8644 0
M  V30 49 H -0.898 0.9945 -5.129 0
M  V30 50 H -1.9244 0.5059 -3.7827 0
M  V30 51 H -0.645 -0.5783 -4.369 0
M  V30 52 H 2.388 3.4198 -4.8421 0
M  V30 53 H 2.8139 0.9125 -1.3573 0
M  V30 54 H 3.9516 5.0495 -3.8487 0
M  V30 55 H 4.3733 2.5509 -0.3789 0
M  V30 56 H 4.951 4.6232 -1.618 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 13 16
M  V30 27 1 15 17
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 20 50
M  V30 53 1 20 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01557

>  <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01571
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7898 -2.4502 2.292 0
M  V30 2 C -1.6328 -2.7566 1.4479 0
M  V30 3 N -1.8306 -2.0203 0.2772 0
M  V30 4 C -2.5227 -3.9817 1.6464 0
M  V30 5 C -2.7274 -2.4433 -0.7338 0
M  V30 6 C -1.0244 -0.816 -0.0417 0 CFG=1
M  V30 7 C -2.2602 -4.6823 2.9699 0
M  V30 8 C -2.2816 -3.3019 -1.7423 0
M  V30 9 C -4.046 -1.983 -0.7351 0
M  V30 10 C -1.0908 0.3071 1.018 0 CFG=1
M  V30 11 C 0.4393 -1.1735 -0.3289 0
M  V30 12 C -3.1601 -3.7068 -2.7474 0
M  V30 13 C -4.9216 -2.3901 -1.7422 0
M  V30 14 C -0.2378 1.5013 0.5505 0
M  V30 15 C -2.5248 0.7702 1.2845 0
M  V30 16 C 1.2329 0.0663 -0.738 0
M  V30 17 C -4.4789 -3.2513 -2.7467 0
M  V30 18 N 1.1587 1.1174 0.2847 0
M  V30 19 C 1.9453 2.3119 -0.0881 0
M  V30 20 C 3.4653 2.0759 -0.0733 0
M  V30 21 C 4.2271 3.3563 -0.3276 0
M  V30 22 C 4.5162 3.764 -1.6368 0
M  V30 23 C 4.6285 4.1672 0.7423 0
M  V30 24 C 5.2025 4.9567 -1.87 0
M  V30 25 C 5.3145 5.3595 0.5068 0
M  V30 26 C 5.6017 5.7537 -0.7985 0
M  V30 27 H -2.3415 -4.6911 0.8326 0
M  V30 28 H -3.5718 -3.6695 1.6172 0
M  V30 29 H -1.4385 -0.3966 -0.9718 0
M  V30 30 H -2.918 -5.5503 3.078 0
M  V30 31 H -2.4414 -4.0087 3.8142 0
M  V30 32 H -1.2236 -5.0294 3.0326 0
M  V30 33 H -1.2563 -3.6613 -1.7471 0
M  V30 34 H -4.3991 -1.314 0.044 0
M  V30 35 H -0.6759 -0.0456 1.9698 0
M  V30 36 H 0.4958 -1.9175 -1.1321 0
M  V30 37 H 0.9087 -1.6309 0.5503 0
M  V30 38 H -2.8173 -4.3776 -3.5311 0
M  V30 39 H -5.9496 -2.0363 -1.744 0
M  V30 40 H -0.6865 1.956 -0.3435 0
M  V30 41 H -0.2578 2.2624 1.3414 0
M  V30 42 H -3.0169 1.0951 0.3617 0
M  V30 43 H -2.537 1.611 1.9866 0
M  V30 44 H -3.122 -0.0313 1.7293 0
M  V30 45 H 2.27 -0.2512 -0.8875 0
M  V30 46 H 0.8649 0.4372 -1.7036 0
M  V30 47 H -5.1629 -3.5679 -3.5304 0
M  V30 48 H 1.7315 3.1124 0.6334 0
M  V30 49 H 1.629 2.6898 -1.0698 0
M  V30 50 H 3.7726 1.6563 0.8932 0
M  V30 51 H 3.7601 1.3415 -0.8316 0
M  V30 52 H 4.2098 3.1533 -2.4828 0
M  V30 53 H 4.4082 3.8731 1.7664 0
M  V30 54 H 5.426 5.2643 -2.888 0
M  V30 55 H 5.6245 5.9808 1.343 0
M  V30 56 H 6.1366 6.6819 -0.9806 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 13 17
M  V30 27 1 16 18
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 20 50
M  V30 53 1 20 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01571

>  <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

$$$$
DB00978
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.3647 -0.2407 0.0802 0
M  V30 2 C 0.0525 -0.1973 0.368 0
M  V30 3 C -0.8544 -0.3929 -0.7038 0
M  V30 4 C -0.3446 0.0199 1.7127 0
M  V30 5 N -0.4495 -0.5953 -2.0265 0
M  V30 6 C -2.2181 -0.3483 -0.3713 0
M  V30 7 N 0.5415 0.2062 2.8049 0
M  V30 8 C -1.7324 0.0486 1.9562 0
M  V30 9 C 0.8634 -0.1258 -2.5026 0
M  V30 10 C -0.9656 -1.7814 -2.7376 0
M  V30 11 F -3.1538 -0.4711 -1.3272 0
M  V30 12 C -2.6601 -0.1349 0.9267 0
M  V30 13 C 0.0179 0.4737 4.0647 0
M  V30 14 C 2.0032 0.1534 2.6075 0
M  V30 15 C -2.2538 0.2793 3.3285 0
M  V30 16 C 0.8597 0.0447 -4.048 0 CFG=2
M  V30 17 C -0.9156 -1.5677 -4.2662 0
M  V30 18 C -1.2767 0.5328 4.4112 0
M  V30 19 C 2.5458 1.4992 2.1472 0
M  V30 20 O -3.4633 0.2457 3.5269 0
M  V30 21 N 0.4163 -1.1734 -4.7624 0
M  V30 22 C 2.2545 0.4234 -4.5424 0
M  V30 23 C -1.691 0.8446 5.7928 0
M  V30 24 O -2.8145 1.0887 6.1917 0
M  V30 25 O -0.6651 0.8504 6.6703 0
M  V30 26 H 1.1047 0.8478 -2.0578 0
M  V30 27 H 1.6395 -0.844 -2.2086 0
M  V30 28 H -0.3515 -2.6501 -2.4671 0
M  V30 29 H -1.9969 -2.0249 -2.4648 0
M  V30 30 H -3.7296 -0.1025 1.1201 0
M  V30 31 H 0.7916 0.6511 4.8096 0
M  V30 32 H 2.2998 -0.6622 1.941 0
M  V30 33 H 2.4904 -0.0953 3.5603 0
M  V30 34 H 0.1731 0.8631 -4.3042 0
M  V30 35 H -1.6483 -0.8019 -4.5515 0
M  V30 36 H -1.212 -2.4969 -4.7649 0
M  V30 37 H 2.3299 2.2795 2.885 0
M  V30 38 H 2.1081 1.8156 1.1959 0
M  V30 39 H 3.6315 1.4449 2.0203 0
M  V30 40 H 0.3507 -0.9716 -5.7594 0
M  V30 41 H 2.2546 0.5993 -5.6239 0
M  V30 42 H 2.9843 -0.365 -4.3272 0
M  V30 43 H 2.5995 1.3432 -4.0577 0
M  V30 44 H -1.1085 1.0616 7.5202 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 8 12
M  V30 26 1 15 18
M  V30 27 1 17 21
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 25 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00978

>  <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12

$$$$
DB01240
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.3077 -2.7558 -2.677 0
M  V30 2 C 6.2072 -3.4818 -1.7026 0
M  V30 3 O 6.0617 -4.8124 -1.8452 0
M  V30 4 C 6.1963 -3.0468 -0.2668 0
M  V30 5 C 4.7657 -2.8806 0.2301 0
M  V30 6 C 4.7365 -2.4235 1.6881 0
M  V30 7 C 3.3245 -2.2591 2.1739 0
M  V30 8 C 2.762 -1.093 2.5185 0
M  V30 9 O 3.4415 0.1086 2.4104 0
M  V30 10 C 1.3466 -0.9276 2.9667 0
M  V30 11 C 2.5083 1.1386 2.7801 0 CFG=2
M  V30 12 C 1.1125 0.5341 2.6681 0 CFG=1
M  V30 13 C 2.5828 2.2788 1.7672 0
M  V30 14 C 0.6882 0.8591 1.224 0 CFG=2
M  V30 15 C 1.2173 2.2981 1.079 0 CFG=2
M  V30 16 C -0.7876 0.6201 0.9974 0
M  V30 17 O 1.3399 2.708 -0.2737 0
M  V30 18 C -1.6905 1.5173 0.5671 0
M  V30 19 C -3.144 1.2132 0.3384 0 CFG=1
M  V30 20 O -3.8959 2.0525 1.2069 0
M  V30 21 C -3.5503 1.4859 -1.1134 0
M  V30 22 C -5.0167 1.1245 -1.377 0
M  V30 23 C -5.3953 1.3727 -2.8385 0
M  V30 24 C -6.8567 1.0113 -3.1033 0
M  V30 25 C -7.237 1.2562 -4.5549 0
M  V30 26 H 6.075 -4.9494 -2.8157 0
M  V30 27 H 6.75 -2.1036 -0.1944 0
M  V30 28 H 6.747 -3.781 0.3323 0
M  V30 29 H 4.2243 -3.8297 0.1235 0
M  V30 30 H 4.2402 -2.1524 -0.4016 0
M  V30 31 H 5.2353 -3.1668 2.3217 0
M  V30 32 H 5.3044 -1.4917 1.7938 0
M  V30 33 H 2.7359 -3.1707 2.2514 0
M  V30 34 H 0.6485 -1.591 2.449 0
M  V30 35 H 1.2825 -1.1119 4.045 0
M  V30 36 H 2.7465 1.4686 3.7976 0
M  V30 37 H 0.4162 0.9936 3.3812 0
M  V30 38 H 3.4016 2.1437 1.0513 0
M  V30 39 H 2.7493 3.2378 2.2709 0
M  V30 40 H 1.216 0.215 0.5061 0
M  V30 41 H 0.5646 3.0146 1.593 0
M  V30 42 H -1.124 -0.3995 1.183 0
M  V30 43 H 1.8637 2.0389 -0.7479 0
M  V30 44 H -1.3889 2.539 0.342 0
M  V30 45 H -3.3739 0.1733 0.5983 0
M  V30 46 H -3.528 1.9357 2.099 0
M  V30 47 H -3.4081 2.5496 -1.3457 0
M  V30 48 H -2.9069 0.9123 -1.7923 0
M  V30 49 H -5.6704 1.7174 -0.7261 0
M  V30 50 H -5.1838 0.0692 -1.1293 0
M  V30 51 H -4.7457 0.7783 -3.4925 0
M  V30 52 H -5.2268 2.4276 -3.0877 0
M  V30 53 H -7.0297 -0.0433 -2.8593 0
M  V30 54 H -7.511 1.6059 -2.455 0
M  V30 55 H -8.2857 0.9912 -4.7219 0
M  V30 56 H -7.106 2.3096 -4.8223 0
M  V30 57 H -6.6222 0.6512 -5.2289 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 11 12
M  V30 26 1 14 15
M  V30 27 1 3 26
M  V30 28 1 4 27
M  V30 29 1 4 28
M  V30 30 1 5 29
M  V30 31 1 5 30
M  V30 32 1 6 31
M  V30 33 1 6 32
M  V30 34 1 7 33
M  V30 35 1 10 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 12 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 24 53
M  V30 55 1 24 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 25 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 14 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01240

>  <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O

$$$$
DB00917
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7231 -5.7265 -1.3313 0
M  V30 2 C 2.156 -4.5822 -1.3915 0
M  V30 3 C 1.6658 -3.4352 -0.534 0 CFG=1
M  V30 4 C 3.2734 -4.1719 -2.3121 0
M  V30 5 C 2.2526 -2.2301 -1.2894 0 CFG=2
M  V30 6 C 0.1531 -3.4225 -0.3072 0
M  V30 7 C 3.5978 -2.768 -1.8134 0 CFG=2
M  V30 8 C 2.4037 -1.0135 -0.4066 0
M  V30 9 C -0.6848 -3.2919 -1.5512 0
M  V30 10 O 4.0819 -1.9584 -2.8754 0
M  V30 11 C 1.8624 0.1786 -0.7058 0
M  V30 12 C -1.4465 -2.2495 -1.9227 0
M  V30 13 C 1.9452 1.403 0.1572 0 CFG=1
M  V30 14 C -1.6098 -0.9353 -1.214 0
M  V30 15 O 2.5254 2.439 -0.6234 0
M  V30 16 C 0.5477 1.8288 0.6189 0
M  V30 17 C -3.0448 -0.7216 -0.7327 0
M  V30 18 C 0.5777 3.0624 1.5261 0
M  V30 19 C -3.1778 0.6094 0.0058 0
M  V30 20 C -0.8328 3.4323 1.9914 0
M  V30 21 C -4.585 0.8518 0.4767 0
M  V30 22 C -0.818 4.6638 2.8958 0
M  V30 23 O -5.5693 0.1651 0.2671 0
M  V30 24 O -4.6805 1.9843 1.2016 0
M  V30 25 C -2.2196 5.0303 3.3575 0
M  V30 26 H 2.1652 -3.5485 0.4384 0
M  V30 27 H 4.1324 -4.8391 -2.2069 0
M  V30 28 H 2.9211 -4.1731 -3.3477 0
M  V30 29 H 1.6305 -1.9723 -2.1577 0
M  V30 30 H -0.1402 -4.3618 0.1796 0
M  V30 31 H -0.0894 -2.6365 0.415 0
M  V30 32 H 4.3527 -2.7975 -1.0175 0
M  V30 33 H 2.9691 -1.1302 0.5159 0
M  V30 34 H -0.6902 -4.172 -2.1965 0
M  V30 35 H 4.9224 -2.3388 -3.1847 0
M  V30 36 H 1.3053 0.2947 -1.6346 0
M  V30 37 H -2.0068 -2.3439 -2.8533 0
M  V30 38 H 2.5914 1.2328 1.0258 0
M  V30 39 H -1.3342 -0.1352 -1.9117 0
M  V30 40 H -0.9289 -0.8508 -0.3635 0
M  V30 41 H 3.3256 2.0679 -1.034 0
M  V30 42 H -0.0771 2.0581 -0.2544 0
M  V30 43 H 0.0697 0.9991 1.1548 0
M  V30 44 H -3.3441 -1.5423 -0.0681 0
M  V30 45 H -3.7338 -0.7427 -1.5868 0
M  V30 46 H 1.0196 3.9107 0.9903 0
M  V30 47 H 1.212 2.862 2.3978 0
M  V30 48 H -2.5211 0.6105 0.8828 0
M  V30 49 H -2.8921 1.4352 -0.6549 0
M  V30 50 H -1.2753 2.5861 2.5311 0
M  V30 51 H -1.4687 3.6253 1.1187 0
M  V30 52 H -0.1882 4.4746 3.7728 0
M  V30 53 H -0.3818 5.5147 2.3599 0
M  V30 54 H -5.63 2.0334 1.4405 0
M  V30 55 H -2.1874 5.9135 4.0031 0
M  V30 56 H -2.8672 5.2563 2.5043 0
M  V30 57 H -2.6725 4.211 3.925 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 5 7
M  V30 26 1 3 26
M  V30 27 1 4 27
M  V30 28 1 4 28
M  V30 29 1 5 29
M  V30 30 1 6 30
M  V30 31 1 6 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 10 35
M  V30 36 1 11 36
M  V30 37 1 12 37
M  V30 38 1 13 38
M  V30 39 1 14 39
M  V30 40 1 14 40
M  V30 41 1 15 41
M  V30 42 1 16 42
M  V30 43 1 16 43
M  V30 44 1 17 44
M  V30 45 1 17 45
M  V30 46 1 18 46
M  V30 47 1 18 47
M  V30 48 1 19 48
M  V30 49 1 19 49
M  V30 50 1 20 50
M  V30 51 1 20 51
M  V30 52 1 22 52
M  V30 53 1 22 53
M  V30 54 1 24 54
M  V30 55 1 25 55
M  V30 56 1 25 56
M  V30 57 1 25 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00917

>  <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

$$$$
DB01453
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4527 -3.3242 -1.8193 0
M  V30 2 C 1.9738 -2.3044 -2.3208 0
M  V30 3 N 0.9664 -1.572 -1.6837 0
M  V30 4 C 2.4615 -1.7848 -3.6698 0
M  V30 5 C 0.4601 -0.3652 -2.2202 0
M  V30 6 C 0.4918 -2.0169 -0.3533 0
M  V30 7 C 3.5645 -2.6489 -4.2592 0
M  V30 8 C 1.0131 0.861 -1.8436 0
M  V30 9 C -0.6111 -0.4055 -3.1175 0
M  V30 10 C -0.9675 -1.6539 -0.0329 0
M  V30 11 C 1.4345 -1.54 0.763 0
M  V30 12 C 0.4872 2.0467 -2.3576 0
M  V30 13 C -1.1319 0.7819 -3.6319 0
M  V30 14 C -1.3568 -2.1164 1.3672 0
M  V30 15 C 0.9501 -1.9899 2.1404 0
M  V30 16 C -0.5842 2.0067 -3.2501 0
M  V30 17 N -0.4445 -1.6787 2.4211 0
M  V30 18 C -0.7583 -0.3726 3.0292 0
M  V30 19 C -0.3062 0.9388 2.3266 0 CFG=2
M  V30 20 O 1.0078 1.326 2.7414 0
M  V30 21 C -1.2507 2.083 2.6388 0
M  V30 22 C -1.2094 2.7474 3.8742 0
M  V30 23 C -2.2149 2.4733 1.6959 0
M  V30 24 C -2.1061 3.7788 4.1578 0
M  V30 25 C -3.1112 3.5049 1.9815 0
M  V30 26 C -3.0568 4.1565 3.212 0
M  V30 27 H 2.8423 -0.7659 -3.5451 0
M  V30 28 H 1.6195 -1.7644 -4.3691 0
M  V30 29 H 0.5411 -3.1151 -0.3613 0
M  V30 30 H 3.8886 -2.2466 -5.2238 0
M  V30 31 H 3.2183 -3.6758 -4.4161 0
M  V30 32 H 4.4336 -2.6847 -3.5942 0
M  V30 33 H 1.852 0.9052 -1.1552 0
M  V30 34 H -1.0454 -1.3568 -3.4131 0
M  V30 35 H -1.632 -2.1305 -0.7642 0
M  V30 36 H -1.1435 -0.5777 -0.117 0
M  V30 37 H 1.5371 -0.4526 0.735 0
M  V30 38 H 2.4432 -1.9368 0.5951 0
M  V30 39 H 0.9133 3.0024 -2.0619 0
M  V30 40 H -1.9657 0.7532 -4.3288 0
M  V30 41 H -1.3783 -3.2142 1.3757 0
M  V30 42 H -2.3874 -1.8109 1.5847 0
M  V30 43 H 1.6059 -1.5949 2.9244 0
M  V30 44 H 1.0673 -3.0801 2.2016 0
M  V30 45 H -0.9913 2.9325 -3.6499 0
M  V30 46 H -1.8437 -0.3442 3.1943 0
M  V30 47 H -0.3235 -0.3841 4.0382 0
M  V30 48 H -0.2678 0.8172 1.2431 0
M  V30 49 H 1.547 0.5227 2.7884 0
M  V30 50 H -0.4667 2.467 4.6183 0
M  V30 51 H -2.2724 1.9769 0.7295 0
M  V30 52 H -2.0589 4.2891 5.1161 0
M  V30 53 H -3.8513 3.8012 1.243 0
M  V30 54 H -3.7531 4.961 3.4332 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 13 16
M  V30 27 1 15 17
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 18 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01453

>  <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

$$$$
DB00913
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4851 -3.1679 0.1582 0
M  V30 2 C -3.2178 -2.1577 -0.4829 0
M  V30 3 O -4.1297 -1.4447 -1.2091 0
M  V30 4 C -1.8036 -1.5525 -0.6206 0
M  V30 5 C -5.474 -1.9448 -1.195 0
M  V30 6 C -1.2526 -1.944 -2.01 0
M  V30 7 C -1.9137 -0.0277 -0.3419 0
M  V30 8 C -0.927 -2.1301 0.5258 0
M  V30 9 C -6.223 -1.3948 0.0041 0
M  V30 10 C -0.9728 -3.2958 -2.2976 0
M  V30 11 C -1.063 -1.016 -3.0477 0
M  V30 12 C -0.5609 0.6576 -0.1222 0
M  V30 13 C 0.4093 -1.4053 0.6641 0
M  V30 14 C -0.4872 -3.6925 -3.5463 0
M  V30 15 C -0.576 -1.4127 -4.2979 0
M  V30 16 N 0.1982 0.0198 0.9592 0
M  V30 17 C -0.2828 -2.7489 -4.5455 0
M  V30 18 C 1.5038 0.6784 1.1813 0
M  V30 19 C 1.385 2.0939 1.772 0
M  V30 20 C 2.7399 2.6701 2.1097 0
M  V30 21 C 3.2881 2.498 3.3853 0
M  V30 22 C 3.4844 3.3544 1.1427 0
M  V30 23 C 4.5517 3.0146 3.6888 0
M  V30 24 C 4.7473 3.8681 1.454 0
M  V30 25 C 5.2854 3.7187 2.7331 0
M  V30 26 N 6.5509 4.194 3.0255 0
M  V30 27 H -5.4929 -3.0404 -1.2138 0
M  V30 28 H -5.9528 -1.5999 -2.1173 0
M  V30 29 H -2.4581 0.4936 -1.1384 0
M  V30 30 H -2.5217 0.126 0.5625 0
M  V30 31 H -1.4676 -2.0412 1.4802 0
M  V30 32 H -0.7402 -3.203 0.4058 0
M  V30 33 H -7.2666 -1.7216 -0.007 0
M  V30 34 H -5.7631 -1.7257 0.9406 0
M  V30 35 H -6.1953 -0.3002 0.0054 0
M  V30 36 H -1.1463 -4.0717 -1.5534 0
M  V30 37 H -1.2951 0.0371 -2.9213 0
M  V30 38 H 0.0226 0.6698 -1.0496 0
M  V30 39 H -0.7739 1.7016 0.1315 0
M  V30 40 H 0.9557 -1.8739 1.4922 0
M  V30 41 H 1.017 -1.5397 -0.2396 0
M  V30 42 H -0.2777 -4.7419 -3.7374 0
M  V30 43 H -0.4332 -0.6731 -5.082 0
M  V30 44 H 0.0921 -3.0554 -5.518 0
M  V30 45 H 2.0864 0.7037 0.2504 0
M  V30 46 H 2.0838 0.0739 1.8921 0
M  V30 47 H 0.8845 2.774 1.073 0
M  V30 48 H 0.7631 2.0742 2.6763 0
M  V30 49 H 2.7387 1.9562 4.1518 0
M  V30 50 H 3.0903 3.4904 0.1385 0
M  V30 51 H 4.958 2.8599 4.6845 0
M  V30 52 H 5.3086 4.3888 0.6833 0
M  V30 53 H 6.9022 4.151 3.9719 0
M  V30 54 H 7.044 4.7695 2.3575 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 13 16
M  V30 27 1 15 17
M  V30 28 1 24 25
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 21 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00913

>  <SMILES>
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

$$$$
DB01228
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1579 -4.1136 1.6597 0
M  V30 2 C 0.157 -3.0705 1.1003 0
M  V30 3 N -0.6953 -2.0794 0.649 0
M  V30 4 C 1.6054 -2.7735 0.9112 0
M  V30 5 C -2.1085 -2.1012 0.6642 0
M  V30 6 C 2.078 -2.1043 -0.2252 0
M  V30 7 C 2.5099 -3.1969 1.8886 0
M  V30 8 C -2.8208 -0.8851 0.5651 0
M  V30 9 C -2.8207 -3.3049 0.7268 0
M  V30 10 C 3.445 -1.8354 -0.3667 0
M  V30 11 C 3.872 -2.924 1.7424 0
M  V30 12 C -4.2281 -0.9142 0.5368 0
M  V30 13 C -2.14 0.4668 0.472 0
M  V30 14 C -4.2172 -3.3148 0.7052 0
M  V30 15 C 4.3464 -2.2403 0.6193 0
M  V30 16 C -4.9211 -2.1205 0.6105 0
M  V30 17 C -1.7801 0.8107 -0.9806 0
M  V30 18 O 5.6986 -2.0391 0.604 0
M  V30 19 C -0.938 2.0989 -1.1577 0 CFG=1
M  V30 20 C 6.2389 -1.3648 -0.525 0
M  V30 21 N -1.5237 3.2964 -0.5138 0
M  V30 22 C 0.4983 1.843 -0.6466 0
M  V30 23 C -0.6709 4.4853 -0.7053 0
M  V30 24 C -2.8679 3.6011 -1.0213 0
M  V30 25 C 1.3914 3.0636 -0.8229 0
M  V30 26 C 0.7437 4.2752 -0.1724 0
M  V30 27 H -0.2677 -1.2113 0.3634 0
M  V30 28 H 1.4008 -1.8116 -1.0232 0
M  V30 29 H 2.1575 -3.7352 2.7662 0
M  V30 30 H -2.3073 -4.2607 0.783 0
M  V30 31 H 3.774 -1.318 -1.262 0
M  V30 32 H 4.5703 -3.2511 2.5096 0
M  V30 33 H -4.7935 0.0124 0.4599 0
M  V30 34 H -1.263 0.4763 1.1268 0
M  V30 35 H -2.8066 1.2324 0.888 0
M  V30 36 H -4.7498 -4.2607 0.7601 0
M  V30 37 H -6.0076 -2.1281 0.5931 0
M  V30 38 H -2.7029 0.892 -1.5699 0
M  V30 39 H -1.2303 -0.0244 -1.4347 0
M  V30 40 H -0.8672 2.283 -2.2399 0
M  V30 41 H 6.0628 -1.9319 -1.4449 0
M  V30 42 H 7.3212 -1.2887 -0.3827 0
M  V30 43 H 5.8411 -0.3476 -0.6047 0
M  V30 44 H 0.9411 0.997 -1.1859 0
M  V30 45 H 0.4893 1.5717 0.4155 0
M  V30 46 H -0.6221 4.7575 -1.7682 0
M  V30 47 H -1.1061 5.3398 -0.1721 0
M  V30 48 H -3.26 4.5104 -0.5506 0
M  V30 49 H -2.8734 3.7485 -2.1072 0
M  V30 50 H -3.5822 2.8105 -0.7738 0
M  V30 51 H 1.5507 3.2549 -1.891 0
M  V30 52 H 2.3749 2.8774 -0.3776 0
M  V30 53 H 1.3491 5.1677 -0.367 0
M  V30 54 H 0.7133 4.1396 0.916 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 11 15
M  V30 27 1 14 16
M  V30 28 1 25 26
M  V30 29 1 3 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 24 48
M  V30 51 1 24 49
M  V30 52 1 24 50
M  V30 53 1 25 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01228

>  <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

$$$$
DB01418
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8881 5.8242 -1.7769 0
M  V30 2 N 0.2628 5.4929 -0.7594 0 CHG=1
M  V30 3 O -0.4607 6.2527 -0.0999 0 CHG=-1
M  V30 4 C 0.3839 4.1018 -0.3067 0
M  V30 5 C 1.1255 3.1879 -1.0598 0
M  V30 6 C -0.241 3.6978 0.8773 0
M  V30 7 C 1.2364 1.8655 -0.6211 0
M  V30 8 C -0.125 2.3709 1.3082 0
M  V30 9 C 0.6087 1.4311 0.565 0
M  V30 10 C 0.7798 -0.0364 0.9811 0 CFG=2
M  V30 11 C 0.2213 -1.0355 -0.0397 0
M  V30 12 C 0.2762 -0.4389 2.3792 0
M  V30 13 C 1.1341 -2.1935 -0.283 0
M  V30 14 C -0.9646 -0.9844 -0.6789 0
M  V30 15 C 1.1048 0.1611 3.4981 0
M  V30 16 O 2.1723 -2.3254 0.3596 0
M  V30 17 O 0.7789 -3.123 -1.2433 0
M  V30 18 O -1.9226 -0.0115 -0.4968 0
M  V30 19 C -1.3417 -2.0158 -1.6489 0
M  V30 20 O 0.6414 1.0428 4.2225 0
M  V30 21 C 2.5116 -0.3449 3.6826 0
M  V30 22 C -0.4509 -3.0486 -1.9097 0
M  V30 23 C -2.5586 -2.0084 -2.3435 0
M  V30 24 C -0.733 -4.059 -2.8295 0
M  V30 25 C -2.8594 -3.0138 -3.2691 0
M  V30 26 C -1.946 -4.0387 -3.5123 0
M  V30 27 H 1.6223 3.4847 -1.9815 0
M  V30 28 H -0.8131 4.4003 1.4817 0
M  V30 29 H 1.8264 1.1699 -1.2183 0
M  V30 30 H -0.6187 2.1064 2.242 0
M  V30 31 H 1.8735 -0.1356 1.0007 0
M  V30 32 H 0.3152 -1.5274 2.5177 0
M  V30 33 H -0.7733 -0.157 2.5266 0
M  V30 34 H -1.618 0.6652 0.1256 0
M  V30 35 H 2.8717 -0.064 4.6765 0
M  V30 36 H 2.5271 -1.4351 3.6085 0
M  V30 37 H 3.1673 0.0938 2.9277 0
M  V30 38 H -3.286 -1.2173 -2.1731 0
M  V30 39 H -0.0152 -4.854 -3.0099 0
M  V30 40 H -3.8083 -2.9932 -3.8001 0
M  V30 41 H -2.1808 -4.8189 -4.2318 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 8 9
M  V30 27 2 19 22
M  V30 28 1 25 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 18 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 23 38
M  V30 41 1 24 39
M  V30 42 1 25 40
M  V30 43 1 26 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01418

>  <SMILES>
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O

$$$$
DB01475
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1501 0.0 2.1501 0
M  V30 2 C -1.6678 0.8389 1.395 0
M  V30 3 O -2.0281 2.1588 1.4105 0
M  V30 4 C -0.6065 0.5371 0.2807 0
M  V30 5 C -3.0278 2.4942 2.3788 0
M  V30 6 C 0.5511 1.5835 0.2992 0
M  V30 7 C -1.4127 0.5005 -1.0524 0
M  V30 8 C 0.0404 -0.8416 0.6806 0
M  V30 9 C -3.3138 3.9785 2.2636 0
M  V30 10 C 1.2252 1.9647 -0.8783 0
M  V30 11 C 1.0256 2.1103 1.5175 0
M  V30 12 C -1.8677 1.7045 -1.6347 0
M  V30 13 C -1.7922 -0.697 -1.6838 0
M  V30 14 C 1.19 -1.3299 -0.2212 0
M  V30 15 C 2.2892 2.8699 -0.8437 0
M  V30 16 C 2.09 3.015 1.5499 0
M  V30 17 C -2.621 1.7113 -2.811 0
M  V30 18 C -2.5464 -0.6901 -2.8623 0
M  V30 19 N 1.6758 -2.6688 0.1665 0
M  V30 20 C 2.7174 3.399 0.3693 0
M  V30 21 C -2.9559 0.5125 -3.4282 0
M  V30 22 C 0.7383 -3.7436 -0.2299 0
M  V30 23 C 2.986 -2.9367 -0.4722 0
M  V30 24 C 1.306 -5.1357 0.095 0
M  V30 25 C 3.501 -4.3451 -0.1389 0
M  V30 26 O 2.5657 -5.3484 -0.5543 0
M  V30 27 H -2.6598 2.265 3.385 0
M  V30 28 H -3.9422 1.9243 2.1795 0
M  V30 29 H -0.7461 -1.6023 0.7413 0
M  V30 30 H 0.4344 -0.7697 1.7059 0
M  V30 31 H -4.0751 4.2868 2.9857 0
M  V30 32 H -2.4032 4.561 2.4388 0
M  V30 33 H -3.6612 4.2268 1.2552 0
M  V30 34 H 0.9394 1.5533 -1.8446 0
M  V30 35 H 0.5774 1.8193 2.466 0
M  V30 36 H -1.6363 2.6635 -1.1711 0
M  V30 37 H -1.5249 -1.6676 -1.2766 0
M  V30 38 H 0.9106 -1.3144 -1.2803 0
M  V30 39 H 2.0246 -0.6294 -0.1044 0
M  V30 40 H 2.7874 3.1551 -1.7668 0
M  V30 41 H 2.4327 3.4145 2.5013 0
M  V30 42 H -2.9494 2.6552 -3.2387 0
M  V30 43 H -2.8218 -1.6307 -3.3333 0
M  V30 44 H 3.5462 4.1012 0.3958 0
M  V30 45 H -3.5445 0.514 -4.3415 0
M  V30 46 H -0.2155 -3.6399 0.2957 0
M  V30 47 H 0.5398 -3.6854 -1.308 0
M  V30 48 H 2.8946 -2.8397 -1.5621 0
M  V30 49 H 3.726 -2.2054 -0.1271 0
M  V30 50 H 0.6168 -5.9078 -0.2617 0
M  V30 51 H 1.4276 -5.2729 1.1764 0
M  V30 52 H 4.4408 -4.5303 -0.6687 0
M  V30 53 H 3.6973 -4.454 0.9345 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 16 20
M  V30 27 1 18 21
M  V30 28 1 25 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 23 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 25 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01475

>  <SMILES>
CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01433
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.3647 2.8382 -1.4183 0
M  V30 2 C 1.253 3.2341 -1.1009 0
M  V30 3 O 0.4536 2.6898 -0.1466 0
M  V30 4 C 0.5615 4.4037 -1.7316 0
M  V30 5 C 0.9607 1.5467 0.603 0 CFG=2
M  V30 6 C 0.0497 0.2516 0.3275 0
M  V30 7 C 1.0616 2.001 2.0751 0
M  V30 8 C -1.4079 0.6458 0.7485 0
M  V30 9 C 0.6017 -1.0064 1.0731 0
M  V30 10 C 0.1885 -0.0348 -1.2278 0
M  V30 11 C 2.1759 3.0227 2.2823 0
M  V30 12 C -2.3435 1.1643 -0.1665 0
M  V30 13 C -1.8198 0.5659 2.0968 0
M  V30 14 C -0.255 -2.0528 1.4745 0
M  V30 15 C 1.9777 -1.1911 1.3124 0
M  V30 16 C -0.6189 -1.2124 -1.8558 0 CFG=2
M  V30 17 C -3.6312 1.5386 0.2342 0
M  V30 18 C -3.1055 0.9391 2.4989 0
M  V30 19 C 0.2257 -3.188 2.1343 0
M  V30 20 C 2.4606 -2.327 1.9724 0
M  V30 21 N 0.0044 -2.531 -1.6352 0
M  V30 22 C -0.8776 -0.9101 -3.3441 0
M  V30 23 C -4.0139 1.4211 1.5653 0
M  V30 24 C 1.5841 -3.3208 2.3913 0
M  V30 25 C -0.9435 -3.6341 -1.7841 0
M  V30 26 C 1.2169 -2.7943 -2.4043 0
M  V30 27 H -0.3583 4.0708 -2.2188 0
M  V30 28 H 0.344 5.1592 -0.9724 0
M  V30 29 H 1.2162 4.848 -2.4867 0
M  V30 30 H 1.9765 1.325 0.2597 0
M  V30 31 H 0.1281 2.4783 2.3924 0
M  V30 32 H 1.2511 1.1528 2.7392 0
M  V30 33 H 1.2531 -0.1653 -1.4619 0
M  V30 34 H -0.0842 0.875 -1.7759 0
M  V30 35 H 2.2387 3.3005 3.3394 0
M  V30 36 H 1.9935 3.9357 1.7075 0
M  V30 37 H 3.145 2.6119 1.9824 0
M  V30 38 H -2.0949 1.3045 -1.2134 0
M  V30 39 H -1.1345 0.2083 2.8639 0
M  V30 40 H -1.3194 -2.0112 1.2518 0
M  V30 41 H 2.7161 -0.4678 0.9801 0
M  V30 42 H -1.6009 -1.2225 -1.3688 0
M  V30 43 H -4.3327 1.9303 -0.498 0
M  V30 44 H -3.3906 0.8558 3.5444 0
M  V30 45 H -0.4647 -3.9733 2.4288 0
M  V30 46 H 3.5278 -2.4374 2.1463 0
M  V30 47 H -1.467 0.0079 -3.4486 0
M  V30 48 H -1.4474 -1.7089 -3.8284 0
M  V30 49 H 0.0552 -0.7651 -3.8987 0
M  V30 50 H -5.0131 1.7139 1.8754 0
M  V30 51 H 1.9607 -4.2053 2.8963 0
M  V30 52 H -1.282 -3.7609 -2.8176 0
M  V30 53 H -1.8229 -3.484 -1.148 0
M  V30 54 H -0.4875 -4.5761 -1.4587 0
M  V30 55 H 1.0192 -2.8974 -3.4766 0
M  V30 56 H 1.9692 -2.0131 -2.2654 0
M  V30 57 H 1.6845 -3.7249 -2.0619 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 18 23
M  V30 27 1 20 24
M  V30 28 1 4 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 10 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01433

>  <SMILES>
CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01227
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.655 -1.4185 3.3123 0
M  V30 2 C -0.8886 -0.4824 3.1404 0
M  V30 3 O -0.7032 0.1915 1.9751 0
M  V30 4 C -0.001 0.0906 4.2019 0
M  V30 5 C -1.4619 -0.2178 0.8082 0 CFG=2
M  V30 6 C -0.495 -0.3144 -0.4657 0
M  V30 7 C -2.6208 0.799 0.6439 0
M  V30 8 C -1.3954 -0.7543 -1.6767 0
M  V30 9 C 0.6322 -1.3952 -0.3211 0
M  V30 10 C 0.1844 1.0986 -0.7304 0
M  V30 11 C -3.6313 0.7452 1.785 0
M  V30 12 C -1.6779 0.0834 -2.7714 0
M  V30 13 C -1.9803 -2.0394 -1.6833 0
M  V30 14 C 0.6287 -2.382 0.6811 0
M  V30 15 C 1.6828 -1.4504 -1.2612 0
M  V30 16 C 1.2693 1.5852 0.2793 0 CFG=1
M  V30 17 C -2.5 -0.3438 -3.8202 0
M  V30 18 C -2.8005 -2.4648 -2.7314 0
M  V30 19 C 1.6459 -3.3391 0.7703 0
M  V30 20 C 2.7005 -2.4046 -1.1723 0
M  V30 21 N 2.5479 1.8201 -0.4378 0
M  V30 22 C 0.7825 2.8153 1.0662 0
M  V30 23 C -3.0606 -1.6161 -3.8004 0
M  V30 24 C 2.6856 -3.3461 -0.1513 0
M  V30 25 C 3.7048 1.7255 0.4513 0
M  V30 26 C 2.6003 3.0531 -1.22 0
M  V30 27 H 1.0455 -0.0154 3.9057 0
M  V30 28 H -0.2502 1.1421 4.3649 0
M  V30 29 H -0.1562 -0.4537 5.1376 0
M  V30 30 H -1.9182 -1.1999 0.9815 0
M  V30 31 H -2.2315 1.8214 0.6067 0
M  V30 32 H -3.1675 0.6178 -0.2858 0
M  V30 33 H 0.6388 1.0715 -1.7296 0
M  V30 34 H -0.5878 1.8719 -0.8228 0
M  V30 35 H -4.469 1.418 1.5741 0
M  V30 36 H -3.1856 1.0635 2.7316 0
M  V30 37 H -4.0331 -0.2652 1.9077 0
M  V30 38 H -1.276 1.0895 -2.8414 0
M  V30 39 H -1.797 -2.7369 -0.8684 0
M  V30 40 H -0.173 -2.4566 1.4075 0
M  V30 41 H 1.7269 -0.7453 -2.0881 0
M  V30 42 H 1.4494 0.7861 1.0053 0
M  V30 43 H -2.7008 0.3227 -4.6551 0
M  V30 44 H -3.2312 -3.4624 -2.7102 0
M  V30 45 H 1.615 -4.0868 1.5588 0
M  V30 46 H 3.5 -2.4092 -1.908 0
M  V30 47 H -0.1139 2.5853 1.6478 0
M  V30 48 H 1.5418 3.1617 1.7744 0
M  V30 49 H 0.525 3.6501 0.4057 0
M  V30 50 H -3.6963 -1.946 -4.6172 0
M  V30 51 H 3.4733 -4.0906 -0.0829 0
M  V30 52 H 3.7187 2.5184 1.2064 0
M  V30 53 H 3.7235 0.7575 0.9642 0
M  V30 54 H 4.6358 1.7866 -0.1235 0
M  V30 55 H 2.6429 3.9491 -0.5912 0
M  V30 56 H 1.7388 3.1415 -1.89 0
M  V30 57 H 3.4895 3.0536 -1.8606 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 18 23
M  V30 27 1 20 24
M  V30 28 1 4 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 10 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01227

>  <SMILES>
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01522
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7878 2.9964 -1.9705 0
M  V30 2 C -1.7052 2.5466 -1.2995 0
M  V30 3 O -1.5796 1.7468 -0.209 0
M  V30 4 C -3.1552 2.8045 -1.572 0
M  V30 5 C -0.2443 1.3532 0.2139 0 CFG=2
M  V30 6 C -0.1925 -0.2134 0.5475 0
M  V30 7 C 0.1344 2.252 1.4177 0
M  V30 8 C -0.5966 -1.1358 -0.6518 0
M  V30 9 C -1.201 -0.4869 1.735 0
M  V30 10 C 1.2939 -0.6113 0.9509 0
M  V30 11 C 0.2715 3.7252 1.0497 0
M  V30 12 C -0.8948 -2.4979 -0.4214 0
M  V30 13 C -0.658 -0.6875 -1.9815 0
M  V30 14 C -2.592 -0.3888 1.5058 0
M  V30 15 C -0.7988 -0.8519 3.0333 0
M  V30 16 C 2.4915 -0.1176 0.0807 0 CFG=2
M  V30 17 C -1.268 -3.3536 -1.4612 0
M  V30 18 C -1.0294 -1.5442 -3.0238 0
M  V30 19 C -3.5259 -0.6183 2.5196 0
M  V30 20 C -1.7348 -1.0809 4.0498 0
M  V30 21 N 2.4212 -0.5468 -1.3203 0
M  V30 22 C 3.81 -0.4997 0.781 0
M  V30 23 C -1.34 -2.8743 -2.7634 0
M  V30 24 C -3.0961 -0.9606 3.7948 0
M  V30 25 C 3.2022 0.3041 -2.2161 0
M  V30 26 C 2.7348 -1.9556 -1.551 0
M  V30 27 H -3.6669 1.8605 -1.7758 0
M  V30 28 H -3.6085 3.3116 -0.7165 0
M  V30 29 H -3.2502 3.4494 -2.4501 0
M  V30 30 H 0.4613 1.5573 -0.5976 0
M  V30 31 H -0.6312 2.1807 2.1985 0
M  V30 32 H 1.0838 1.9353 1.8571 0
M  V30 33 H 1.3633 -1.6999 1.0813 0
M  V30 34 H 1.5034 -0.1957 1.9431 0
M  V30 35 H 0.6249 4.295 1.9153 0
M  V30 36 H -0.6868 4.1544 0.7444 0
M  V30 37 H 0.993 3.8622 0.2385 0
M  V30 38 H -0.845 -2.9085 0.5854 0
M  V30 39 H -0.3765 0.3253 -2.2506 0
M  V30 40 H -2.9692 -0.1467 0.5138 0
M  V30 41 H 0.2438 -0.9791 3.3024 0
M  V30 42 H 2.4566 0.9782 0.101 0
M  V30 43 H -1.5003 -4.3934 -1.2489 0
M  V30 44 H -1.0587 -1.1682 -4.043 0
M  V30 45 H -4.5878 -0.5346 2.3053 0
M  V30 46 H -1.3942 -1.3588 5.0442 0
M  V30 47 H 3.8606 -0.0382 1.7738 0
M  V30 48 H 4.6818 -0.1482 0.2205 0
M  V30 49 H 3.9013 -1.5821 0.9186 0
M  V30 50 H -1.6255 -3.5371 -3.575 0
M  V30 51 H -3.8191 -1.1414 4.5852 0
M  V30 52 H 4.279 0.2313 -2.032 0
M  V30 53 H 2.903 1.3533 -2.1148 0
M  V30 54 H 3.0165 0.0315 -3.2612 0
M  V30 55 H 3.7983 -2.1755 -1.4073 0
M  V30 56 H 2.1585 -2.6137 -0.8943 0
M  V30 57 H 2.4715 -2.2369 -2.5769 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 18 23
M  V30 27 1 20 24
M  V30 28 1 4 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 10 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01522

>  <SMILES>
CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01555
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4439 -2.6807 -0.2363 0
M  V30 2 C -1.4745 -2.7847 -0.9733 0
M  V30 3 O -0.6109 -1.792 -1.3072 0
M  V30 4 C -1.06 -4.0585 -1.6437 0
M  V30 5 C -0.8267 -0.4575 -0.7569 0 CFG=1
M  V30 6 C 0.5469 0.123 -0.1833 0
M  V30 7 C -1.4466 0.3915 -1.8916 0
M  V30 8 C 1.5603 0.1963 -1.3894 0
M  V30 9 C 1.1683 -0.7469 0.9656 0
M  V30 10 C 0.342 1.5585 0.4633 0
M  V30 11 C -2.8656 -0.039 -2.2473 0
M  V30 12 C 1.8954 1.3984 -2.0399 0
M  V30 13 C 2.1649 -0.9839 -1.875 0
M  V30 14 C 0.4255 -1.6875 1.6999 0
M  V30 15 C 2.515 -0.5534 1.3461 0
M  V30 16 C -0.5702 1.6831 1.7193 0 CFG=2
M  V30 17 C 2.7926 1.4186 -3.114 0
M  V30 18 C 3.061 -0.9632 -2.9466 0
M  V30 19 C 1.0085 -2.4275 2.7341 0
M  V30 20 C 3.0974 -1.2931 2.3783 0
M  V30 21 N -1.9958 1.5223 1.3706 0
M  V30 22 C -0.2518 2.9961 2.4575 0
M  V30 23 C 3.3752 0.2398 -3.5663 0
M  V30 24 C 2.3443 -2.2347 3.0695 0
M  V30 25 C -2.7715 0.9818 2.4897 0
M  V30 26 C -2.6472 2.7217 0.845 0
M  V30 27 H -1.0728 -3.9273 -2.7286 0
M  V30 28 H -0.0633 -4.3488 -1.3022 0
M  V30 29 H -1.7645 -4.8526 -1.3808 0
M  V30 30 H -1.5519 -0.525 0.0564 0
M  V30 31 H -0.8424 0.3062 -2.8021 0
M  V30 32 H -1.4823 1.448 -1.6189 0
M  V30 33 H 1.3336 1.9468 0.7407 0
M  V30 34 H -0.0269 2.2661 -0.286 0
M  V30 35 H -3.286 0.6407 -2.9956 0
M  V30 36 H -2.8853 -1.047 -2.6709 0
M  V30 37 H -3.516 -0.0158 -1.3673 0
M  V30 38 H 1.4689 2.3503 -1.7405 0
M  V30 39 H 1.9454 -1.9438 -1.4104 0
M  V30 40 H -0.631 -1.851 1.511 0
M  V30 41 H 3.1329 0.1798 0.8301 0
M  V30 42 H -0.2873 0.884 2.4121 0
M  V30 43 H 3.033 2.3614 -3.5989 0
M  V30 44 H 3.5109 -1.8896 -3.2929 0
M  V30 45 H 0.409 -3.1491 3.2836 0
M  V30 46 H 4.1394 -1.1298 2.6399 0
M  V30 47 H 0.786 2.99 2.8094 0
M  V30 48 H -0.889 3.1253 3.3383 0
M  V30 49 H -0.372 3.8711 1.8101 0
M  V30 50 H 4.0708 0.2589 -4.4004 0
M  V30 51 H 2.7937 -2.8103 3.8738 0
M  V30 52 H -2.7967 1.6631 3.3469 0
M  V30 53 H -2.3583 0.0225 2.8204 0
M  V30 54 H -3.8035 0.781 2.1802 0
M  V30 55 H -2.7852 3.4953 1.6085 0
M  V30 56 H -2.0849 3.156 0.013 0
M  V30 57 H -3.6358 2.4665 0.4463 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 18 23
M  V30 27 1 20 24
M  V30 28 1 4 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 10 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01555

>  <SMILES>
CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01625
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5744 -1.1806 2.2835 0
M  V30 2 C 0.3707 -1.3674 2.4657 0
M  V30 3 N -0.056 -1.8362 3.6739 0
M  V30 4 C -0.7133 -1.0431 1.3804 0
M  V30 5 C -1.4791 0.2767 1.6674 0
M  V30 6 C -1.6582 -2.2813 1.2791 0
M  V30 7 C 0.0608 -0.8313 0.014 0
M  V30 8 C -2.5248 0.6818 0.8078 0
M  V30 9 C -1.1393 1.1336 2.7297 0
M  V30 10 C -2.9049 -2.3137 1.9393 0
M  V30 11 C -1.2625 -3.4476 0.5949 0
M  V30 12 C 0.8507 0.4925 -0.0759 0
M  V30 13 C -3.2054 1.8834 1.0108 0
M  V30 14 C -1.8224 2.3369 2.9284 0
M  V30 15 C -3.7342 -3.4366 1.875 0
M  V30 16 C -2.0934 -4.5707 0.5335 0
M  V30 17 N 1.7267 0.6864 -1.4113 0 CHG=1
M  V30 18 C -2.853 2.7109 2.0711 0
M  V30 19 C -3.3307 -4.5625 1.1675 0
M  V30 20 C 3.097 1.3407 -0.8974 0
M  V30 21 C 0.9136 1.6153 -2.4042 0
M  V30 22 C 2.0588 -0.6711 -2.0415 0
M  V30 23 C 4.2851 1.1802 -1.8519 0
M  V30 24 C 2.9053 2.7972 -0.4699 0
M  V30 25 C 1.6828 1.9881 -3.6713 0
M  V30 26 C -0.4338 1.0016 -2.8043 0
M  V30 27 H 0.6326 -2.0563 4.3829 0
M  V30 28 H -1.0244 -2.0559 3.874 0
M  V30 29 H 0.7648 -1.6617 -0.1057 0
M  V30 30 H -0.6473 -0.9032 -0.8177 0
M  V30 31 H -2.8369 0.0498 -0.0231 0
M  V30 32 H -0.3403 0.8953 3.4293 0
M  V30 33 H -3.2599 -1.4656 2.5234 0
M  V30 34 H -0.2929 -3.5247 0.1111 0
M  V30 35 H 1.5393 0.5742 0.7652 0
M  V30 36 H 0.1983 1.3686 -0.0296 0
M  V30 37 H -4.0211 2.1681 0.3495 0
M  V30 38 H -1.5538 2.9829 3.7624 0
M  V30 39 H -4.6957 -3.4329 2.3843 0
M  V30 40 H -1.7688 -5.4606 -0.0013 0
M  V30 41 H -3.3889 3.643 2.2378 0
M  V30 42 H -3.9746 -5.4377 1.1214 0
M  V30 43 H 3.3701 0.7573 -0.0085 0
M  V30 44 H 0.7003 2.535 -1.8481 0
M  V30 45 H 1.1375 -1.1908 -2.3081 0
M  V30 46 H 2.6326 -1.2547 -1.3154 0
M  V30 47 H 2.647 -0.5183 -2.9476 0
M  V30 48 H 5.1644 1.6853 -1.4343 0
M  V30 49 H 4.5694 0.1297 -1.9678 0
M  V30 50 H 4.124 1.5985 -2.8432 0
M  V30 51 H 2.063 2.9198 0.217 0
M  V30 52 H 3.7997 3.1511 0.0555 0
M  V30 53 H 2.7558 3.4642 -1.3231 0
M  V30 54 H 1.0268 2.5256 -4.367 0
M  V30 55 H 2.0672 1.1186 -4.2094 0
M  V30 56 H 2.5018 2.6776 -3.4615 0
M  V30 57 H -0.9621 1.6721 -3.4929 0
M  V30 58 H -1.0986 0.8768 -1.9481 0
M  V30 59 H -0.3244 0.0428 -3.3175 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 14 18
M  V30 27 1 16 19
M  V30 28 1 3 27
M  V30 29 1 3 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 12 36
M  V30 38 1 13 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 23 48
M  V30 50 1 23 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 24 52
M  V30 54 1 24 53
M  V30 55 1 25 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 26 57
M  V30 59 1 26 58
M  V30 60 1 26 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01625

>  <SMILES>
CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

$$$$
DB01610
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5161 3.6185 -4.0912 0
M  V30 2 C -2.6369 3.1596 -2.9606 0
M  V30 3 N -3.885 2.8436 -2.4081 0
M  V30 4 C -1.4795 2.8875 -2.0959 0
M  V30 5 C -3.9614 2.3671 -1.1996 0
M  V30 6 N -0.1279 3.0357 -2.324 0
M  V30 7 C -1.6827 2.3909 -0.8365 0
M  V30 8 N -2.9047 2.1297 -0.3597 0
M  V30 9 N -5.1537 2.0333 -0.6648 0
M  V30 10 C 0.4498 2.6434 -1.2042 0
M  V30 11 N -0.4654 2.2288 -0.2626 0
M  V30 12 C -0.1217 1.7981 1.0793 0
M  V30 13 O -1.1463 0.9945 1.6628 0
M  V30 14 C -1.1896 -0.3835 1.2397 0 CFG=1
M  V30 15 C -0.1066 -1.223 1.9351 0
M  V30 16 C -2.5783 -0.9145 1.6429 0
M  V30 17 O 1.1438 -1.0566 1.2433 0
M  V30 18 O -3.6178 -0.2174 0.9482 0
M  V30 19 C 2.1456 -1.8591 1.7016 0
M  V30 20 O 2.0355 -2.5925 2.6787 0
M  V30 21 C 3.4562 -1.6458 0.9056 0 CFG=1
M  V30 22 N 4.4574 -2.6436 1.3537 0
M  V30 23 C 3.3293 -1.7442 -0.6335 0
M  V30 24 C 2.6394 -0.5287 -1.2604 0
M  V30 25 C 2.6523 -3.036 -1.1038 0
M  V30 26 H -3.0732 1.7096 0.5541 0
M  V30 27 H -5.2428 1.5709 0.2294 0
M  V30 28 H -5.986 2.1871 -1.2192 0
M  V30 29 H 1.5169 2.644 -1.0213 0
M  V30 30 H 0.8479 1.2978 1.0619 0
M  V30 31 H -0.0322 2.7104 1.6782 0
M  V30 32 H -1.0847 -0.4256 0.1492 0
M  V30 33 H -0.3777 -2.2848 1.9022 0
M  V30 34 H 0.0186 -0.897 2.9743 0
M  V30 35 H -2.6821 -1.9814 1.4211 0
M  V30 36 H -2.7537 -0.7599 2.7127 0
M  V30 37 H -3.5514 -0.4657 0.0057 0
M  V30 38 H 3.8322 -0.6561 1.1931 0
M  V30 39 H 4.396 -2.7423 2.3702 0
M  V30 40 H 5.3963 -2.3119 1.1416 0
M  V30 41 H 4.3496 -1.7474 -1.0444 0
M  V30 42 H 1.5591 -0.5283 -1.0927 0
M  V30 43 H 3.0545 0.4046 -0.8669 0
M  V30 44 H 2.7929 -0.5261 -2.3456 0
M  V30 45 H 2.6565 -3.0941 -2.1978 0
M  V30 46 H 3.1738 -3.9213 -0.7265 0
M  V30 47 H 1.6095 -3.0883 -0.7737 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 7 8
M  V30 26 1 10 11
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 18 37
M  V30 39 1 21 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 43 1 24 42
M  V30 44 1 24 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 25 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 14 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01610

>  <SMILES>
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O

$$$$
DB01392
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6542 3.1373 1.6079 0
M  V30 2 C 2.5665 1.9207 1.7221 0
M  V30 3 O 3.4428 1.0207 1.1982 0
M  V30 4 C 1.452 1.2111 2.4632 0 CFG=1
M  V30 5 C 4.5283 1.6103 0.4811 0
M  V30 6 C 1.1375 1.9872 3.7568 0 CFG=1
M  V30 7 C 0.1869 1.0455 1.5983 0 CFG=2
M  V30 8 O 0.6578 3.3063 3.4791 0
M  V30 9 C 0.0441 1.275 4.5565 0
M  V30 10 C -0.9021 0.3102 2.4132 0 CFG=1
M  V30 11 C 0.4402 0.2855 0.2838 0
M  V30 12 C -1.219 1.0513 3.7187 0
M  V30 13 C -2.1692 0.0963 1.5706 0
M  V30 14 C -0.8739 0.0796 -0.4874 0 CFG=2
M  V30 15 N -1.8342 -0.6674 0.3653 0
M  V30 16 C -0.6759 -0.6645 -1.7741 0
M  V30 17 C -3.0487 -1.0506 -0.3917 0
M  V30 18 N 0.3285 -0.4691 -2.6818 0
M  V30 19 C -1.526 -1.6246 -2.2858 0
M  V30 20 C -2.7352 -2.0555 -1.5304 0
M  V30 21 C 0.1549 -1.3062 -3.7643 0
M  V30 22 C -1.0079 -2.0472 -3.5377 0
M  V30 23 C 0.9332 -1.4594 -4.9181 0
M  V30 24 C -1.4119 -2.9859 -4.5065 0
M  V30 25 C 0.511 -2.3977 -5.865 0
M  V30 26 C -0.6435 -3.1512 -5.6646 0
M  V30 27 H 1.8268 0.2201 2.7562 0
M  V30 28 H 5.1687 0.8041 0.1131 0
M  V30 29 H 4.1556 2.1768 -0.3779 0
M  V30 30 H 5.1213 2.2507 1.1415 0
M  V30 31 H 2.0376 2.0901 4.3739 0
M  V30 32 H -0.1875 2.0434 1.3268 0
M  V30 33 H 1.3345 3.758 2.9327 0
M  V30 34 H 0.4198 0.3091 4.915 0
M  V30 35 H -0.2235 1.8713 5.4369 0
M  V30 36 H -0.5134 -0.6823 2.688 0
M  V30 37 H 1.1424 0.8543 -0.3371 0
M  V30 38 H 0.9168 -0.6819 0.4935 0
M  V30 39 H -1.9421 0.4758 4.3089 0
M  V30 40 H -1.6914 2.0163 3.4962 0
M  V30 41 H -2.8939 -0.4652 2.1733 0
M  V30 42 H -2.6336 1.0575 1.3145 0
M  V30 43 H -1.2968 1.0624 -0.7423 0
M  V30 44 H -3.53 -0.1552 -0.8082 0
M  V30 45 H -3.7773 -1.5257 0.2767 0
M  V30 46 H 1.0908 0.1863 -2.5876 0
M  V30 47 H -2.5492 -3.0476 -1.1013 0
M  V30 48 H -3.6002 -2.1348 -2.1979 0
M  V30 49 H 1.833 -0.8751 -5.0778 0
M  V30 50 H -2.3099 -3.5772 -4.3576 0
M  V30 51 H 1.0942 -2.5411 -6.7716 0
M  V30 52 H -0.9528 -3.8757 -6.4135 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 10 12
M  V30 27 1 14 15
M  V30 28 1 19 20
M  V30 29 2 21 22
M  V30 30 1 25 26
M  V30 31 1 4 27
M  V30 32 1 5 28
M  V30 33 1 5 29
M  V30 34 1 5 30
M  V30 35 1 6 31
M  V30 36 1 7 32
M  V30 37 1 8 33
M  V30 38 1 9 34
M  V30 39 1 9 35
M  V30 40 1 10 36
M  V30 41 1 11 37
M  V30 42 1 11 38
M  V30 43 1 12 39
M  V30 44 1 12 40
M  V30 45 1 13 41
M  V30 46 1 13 42
M  V30 47 1 14 43
M  V30 48 1 17 44
M  V30 49 1 17 45
M  V30 50 1 18 46
M  V30 51 1 20 47
M  V30 52 1 20 48
M  V30 53 1 23 49
M  V30 54 1 24 50
M  V30 55 1 25 51
M  V30 56 1 26 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01392

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

$$$$
DB00926
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5457 5.4678 5.6244 0
M  V30 2 C 1.2261 5.4017 4.6169 0
M  V30 3 O 2.1942 6.2783 4.2422 0
M  V30 4 C 1.1373 4.3668 3.5591 0
M  V30 5 C 2.4293 7.3664 5.1478 0
M  V30 6 C 0.5454 3.1585 3.6589 0
M  V30 7 C 1.4894 8.5167 4.8392 0
M  V30 8 C 0.5242 2.3018 2.4678 0
M  V30 9 C -0.0802 2.6152 4.9198 0
M  V30 10 C -0.0895 1.1117 2.3479 0
M  V30 11 C -0.0556 0.3376 1.1213 0
M  V30 12 C -0.6336 -0.8601 0.8872 0
M  V30 13 C -0.4656 -1.46 -0.439 0
M  V30 14 C -1.447 -1.6353 1.8945 0
M  V30 15 C -0.9646 -2.637 -0.8508 0
M  V30 16 C -0.7224 -3.1335 -2.2161 0
M  V30 17 C -1.5543 -2.7321 -3.29 0
M  V30 18 C 0.3619 -4.0037 -2.4468 0
M  V30 19 C -1.2468 -3.1577 -4.6096 0
M  V30 20 C -2.7312 -1.814 -3.0448 0
M  V30 21 C 0.6198 -4.452 -3.7509 0
M  V30 22 C 1.2673 -4.4556 -1.3299 0
M  V30 23 C -0.1709 -4.0425 -4.827 0
M  V30 24 C -2.0933 -2.7066 -5.7775 0
M  V30 25 O 0.0241 -4.4475 -6.1231 0
M  V30 26 C 1.0838 -5.3582 -6.3821 0
M  V30 27 H 1.5949 4.6742 2.6226 0
M  V30 28 H 3.4653 7.688 4.9991 0
M  V30 29 H 2.3395 7.0438 6.1915 0
M  V30 30 H 1.6998 9.3736 5.4853 0
M  V30 31 H 1.5927 8.8279 3.7946 0
M  V30 32 H 0.4454 8.2201 4.9813 0
M  V30 33 H 1.057 2.6904 1.5993 0
M  V30 34 H -1.17 2.575 4.8191 0
M  V30 35 H 0.2901 1.6054 5.1311 0
M  V30 36 H 0.1506 3.1974 5.8129 0
M  V30 37 H -0.6405 0.7013 3.1857 0
M  V30 38 H 0.5097 0.8038 0.3134 0
M  V30 39 H 0.1247 -0.8849 -1.1538 0
M  V30 40 H -1.5381 -1.1408 2.8636 0
M  V30 41 H -2.4672 -1.7898 1.5256 0
M  V30 42 H -0.9902 -2.613 2.0847 0
M  V30 43 H -1.5618 -3.2864 -0.2199 0
M  V30 44 H -3.5651 -2.0474 -3.7143 0
M  V30 45 H -3.1368 -1.922 -2.0342 0
M  V30 46 H -2.4294 -0.7729 -3.1958 0
M  V30 47 H 1.4587 -5.1234 -3.9026 0
M  V30 48 H 1.9856 -5.2074 -1.6738 0
M  V30 49 H 0.6853 -4.9134 -0.5234 0
M  V30 50 H 1.838 -3.6082 -0.9369 0
M  V30 51 H -1.571 -2.8007 -6.7344 0
M  V30 52 H -2.3513 -1.6463 -5.6866 0
M  V30 53 H -3.0104 -3.3018 -5.8244 0
M  V30 54 H 2.0542 -4.9142 -6.1376 0
M  V30 55 H 1.0806 -5.5774 -7.4541 0
M  V30 56 H 0.9326 -6.303 -5.8499 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 21 23
M  V30 27 1 4 27
M  V30 28 1 5 28
M  V30 29 1 5 29
M  V30 30 1 7 30
M  V30 31 1 7 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 9 35
M  V30 36 1 9 36
M  V30 37 1 10 37
M  V30 38 1 11 38
M  V30 39 1 13 39
M  V30 40 1 14 40
M  V30 41 1 14 41
M  V30 42 1 14 42
M  V30 43 1 15 43
M  V30 44 1 20 44
M  V30 45 1 20 45
M  V30 46 1 20 46
M  V30 47 1 21 47
M  V30 48 1 22 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 51 1 24 51
M  V30 52 1 24 52
M  V30 53 1 24 53
M  V30 54 1 26 54
M  V30 55 1 26 55
M  V30 56 1 26 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00926

>  <SMILES>
CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C(C)=C(OC)C=C1C

$$$$
DB01132
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.3571 -2.661 -0.3222 0
M  V30 2 C -5.9558 -3.3333 -0.4861 0
M  V30 3 C -4.5178 -1.6288 -1.8235 0 CFG=2
M  V30 4 O -6.442 -4.1352 0.2919 0
M  V30 5 N -6.5616 -2.847 -1.5927 0
M  V30 6 C -5.8871 -1.9628 -2.3775 0
M  V30 7 C -3.4397 -1.9153 -2.8713 0
M  V30 8 O -6.3553 -1.498 -3.4091 0
M  V30 9 C -2.0823 -1.3671 -2.4999 0
M  V30 10 C -1.0967 -2.2003 -1.961 0
M  V30 11 C -1.7941 -0.0075 -2.6777 0
M  V30 12 C 0.1499 -1.6791 -1.6069 0
M  V30 13 C -0.5432 0.5107 -2.3233 0
M  V30 14 C 0.4343 -0.3236 -1.7839 0
M  V30 15 O 1.6904 0.0515 -1.3962 0
M  V30 16 C 2.0285 1.4365 -1.5276 0
M  V30 17 C 3.4505 1.6477 -1.0127 0
M  V30 18 C 3.4948 1.6836 0.4937 0
M  V30 19 N 3.4494 2.9059 1.0766 0
M  V30 20 C 3.5496 0.5052 1.2324 0
M  V30 21 C 3.4721 2.9496 2.4286 0
M  V30 22 C 3.5697 0.5815 2.6227 0
M  V30 23 C 3.5374 1.8282 3.2478 0
M  V30 24 C 3.5374 1.955 4.7445 0
M  V30 25 C 2.1273 1.9381 5.3149 0
M  V30 26 H -4.5266 -0.5759 -1.5209 0
M  V30 27 H -7.4913 -3.1505 -1.8346 0
M  V30 28 H -3.3696 -2.9921 -3.0779 0
M  V30 29 H -3.7252 -1.4678 -3.8335 0
M  V30 30 H -1.2882 -3.2597 -1.8056 0
M  V30 31 H -2.5405 0.6634 -3.0988 0
M  V30 32 H 0.9063 -2.3369 -1.1859 0
M  V30 33 H -0.3677 1.5695 -2.4823 0
M  V30 34 H 1.3207 2.0627 -0.97 0
M  V30 35 H 2.0037 1.7056 -2.5906 0
M  V30 36 H 3.8314 2.6043 -1.3907 0
M  V30 37 H 4.1223 0.8625 -1.3794 0
M  V30 38 H 3.5656 -0.4602 0.7365 0
M  V30 39 H 3.432 3.9514 2.8485 0
M  V30 40 H 3.6052 -0.3325 3.2096 0
M  V30 41 H 4.0436 2.8831 5.037 0
M  V30 42 H 4.1237 1.1386 5.1836 0
M  V30 43 H 2.1589 2.0317 6.4052 0
M  V30 44 H 1.6104 1.0041 5.0695 0
M  V30 45 H 1.5291 2.7666 4.9205 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 5 6
M  V30 26 1 13 14
M  V30 27 1 22 23
M  V30 28 1 3 26
M  V30 29 1 5 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01132

>  <SMILES>
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

$$$$
DB01439
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.9604 5.446 -1.3593 0
M  V30 2 C -2.8657 4.2539 -0.1321 0
M  V30 3 C -4.6517 5.6018 -1.165 0
M  V30 4 C -4.1063 3.9893 0.4143 0
M  V30 5 C -1.5414 3.6394 0.2304 0
M  V30 6 C -5.1387 4.7675 -0.1842 0
M  V30 7 C -1.2661 2.3714 -0.5977 0
M  V30 8 N 0.0584 1.7677 -0.3327 0
M  V30 9 C 0.3646 0.7716 -1.3733 0
M  V30 10 C 0.1149 1.139 0.9939 0
M  V30 11 C 1.7791 0.1889 -1.221 0 CFG=2
M  V30 12 C 1.4943 0.5552 1.2922 0
M  V30 13 C 2.0279 -0.3847 0.1968 0 CFG=1
M  V30 14 C 2.829 1.266 -1.554 0
M  V30 15 N 1.644 -1.803 0.4339 0
M  V30 16 C 0.5099 -2.3532 -0.2055 0
M  V30 17 C 2.3884 -2.5465 1.364 0
M  V30 18 C -0.7282 -2.3564 0.4423 0
M  V30 19 C 0.6393 -2.9486 -1.4636 0
M  V30 20 O 3.3242 -2.053 1.9981 0
M  V30 21 C 1.9924 -4.0075 1.5654 0
M  V30 22 C -1.8409 -2.9206 -0.1826 0
M  V30 23 C -0.4747 -3.512 -2.0865 0
M  V30 24 C 2.9238 -4.7335 2.5232 0
M  V30 25 C -1.7146 -3.4936 -1.4479 0
M  V30 26 H -5.2064 6.2992 -1.7776 0
M  V30 27 H -4.2675 3.2702 1.2086 0
M  V30 28 H -1.5589 3.4057 1.3012 0
M  V30 29 H -0.732 4.3656 0.0826 0
M  V30 30 H -6.1848 4.7197 0.0918 0
M  V30 31 H -2.0646 1.6333 -0.4403 0
M  V30 32 H -1.3164 2.6568 -1.6573 0
M  V30 33 H 0.2988 1.2437 -2.3625 0
M  V30 34 H -0.3858 -0.0259 -1.3702 0
M  V30 35 H -0.0869 1.8819 1.7732 0
M  V30 36 H -0.6557 0.3684 1.0928 0
M  V30 37 H 1.9165 -0.5966 -1.9715 0
M  V30 38 H 1.4707 0.0509 2.2656 0
M  V30 39 H 2.1978 1.3918 1.4021 0
M  V30 40 H 3.1194 -0.392 0.3265 0
M  V30 41 H 3.8385 0.8422 -1.5238 0
M  V30 42 H 2.6697 1.661 -2.5632 0
M  V30 43 H 2.7965 2.1073 -0.8546 0
M  V30 44 H -0.8317 -1.9308 1.4364 0
M  V30 45 H 1.6052 -2.9808 -1.9607 0
M  V30 46 H 2.0135 -4.5221 0.5995 0
M  V30 47 H 0.9755 -4.0499 1.9682 0
M  V30 48 H -2.8054 -2.9189 0.3191 0
M  V30 49 H -0.3752 -3.9697 -3.0674 0
M  V30 50 H 2.6143 -5.777 2.6371 0
M  V30 51 H 2.9142 -4.2648 3.5129 0
M  V30 52 H 3.9547 -4.7205 2.1545 0
M  V30 53 H -2.582 -3.9345 -1.9334 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 4 6
M  V30 26 1 12 13
M  V30 27 1 23 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01439

>  <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1C)C1=CC=CC=C1

$$$$
DB01470
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.0388 3.279 1.4385 0
M  V30 2 C 2.2192 2.9482 2.9071 0
M  V30 3 C 4.5177 2.6849 2.0556 0
M  V30 4 C 3.0728 2.4127 3.8524 0
M  V30 5 C 0.7528 3.2596 3.0455 0
M  V30 6 C 4.3999 2.2565 3.3583 0
M  V30 7 C -0.1449 1.9918 3.0771 0 CFG=2
M  V30 8 N -0.0371 1.1707 1.8496 0
M  V30 9 C -1.5837 2.4002 3.4308 0
M  V30 10 C -0.4784 -0.2138 2.0533 0
M  V30 11 C -0.6245 1.7692 0.6468 0
M  V30 12 C -0.1357 -1.0923 0.8487 0
M  V30 13 C -0.279 0.9553 -0.6023 0
M  V30 14 C -0.7324 -0.4978 -0.4305 0
M  V30 15 N -0.4873 -1.3292 -1.6293 0
M  V30 16 C -1.6424 -1.8455 -2.2602 0
M  V30 17 C 0.7997 -1.5836 -2.1078 0
M  V30 18 C -2.1566 -3.0815 -1.8614 0
M  V30 19 C -2.2821 -1.1005 -3.2537 0
M  V30 20 O 1.8118 -1.139 -1.5651 0
M  V30 21 C 0.9066 -2.4547 -3.3577 0
M  V30 22 C -3.3071 -3.5806 -2.4721 0
M  V30 23 C -3.4323 -1.6036 -3.8616 0
M  V30 24 C 2.3468 -2.6698 -3.7949 0
M  V30 25 C -3.943 -2.8426 -3.4717 0
M  V30 26 H 5.4006 2.6775 1.432 0
M  V30 27 H 2.7578 2.1347 4.8506 0
M  V30 28 H 0.6224 3.8077 3.9893 0
M  V30 29 H 0.4228 3.9507 2.2604 0
M  V30 30 H 5.2245 1.8457 3.9269 0
M  V30 31 H 0.2247 1.3819 3.9136 0
M  V30 32 H -1.6071 2.9001 4.406 0
M  V30 33 H -2.2461 1.5321 3.4999 0
M  V30 34 H -2.0028 3.0964 2.6969 0
M  V30 35 H -1.5582 -0.2589 2.2402 0
M  V30 36 H 0.0204 -0.6435 2.9304 0
M  V30 37 H -0.2476 2.785 0.4909 0
M  V30 38 H -1.7156 1.8397 0.7369 0
M  V30 39 H -0.5252 -2.1047 1.0102 0
M  V30 40 H 0.9535 -1.1855 0.7714 0
M  V30 41 H 0.8001 1.0149 -0.7844 0
M  V30 42 H -0.7688 1.4006 -1.4766 0
M  V30 43 H -1.8229 -0.4695 -0.2819 0
M  V30 44 H -1.665 -3.6566 -1.0815 0
M  V30 45 H -1.8881 -0.1344 -3.5572 0
M  V30 46 H 0.3602 -1.9744 -4.1759 0
M  V30 47 H 0.453 -3.4299 -3.1535 0
M  V30 48 H -3.709 -4.5439 -2.1688 0
M  V30 49 H -3.9316 -1.03 -4.6384 0
M  V30 50 H 2.3827 -3.2968 -4.6911 0
M  V30 51 H 2.9269 -3.164 -3.0085 0
M  V30 52 H 2.8347 -1.7168 -4.0247 0
M  V30 53 H -4.8398 -3.2333 -3.9469 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 4 6
M  V30 26 1 13 14
M  V30 27 1 23 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01470

>  <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1

$$$$
DB01641
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6102 -0.8695 1.8187 0
M  V30 2 C 1.6095 -0.2238 1.5737 0
M  V30 3 N 1.0306 0.7783 2.292 0
M  V30 4 C 0.7065 -0.3443 0.3969 0
M  V30 5 C -0.0888 1.1733 1.6411 0
M  V30 6 C 1.5693 1.2602 3.5509 0
M  V30 7 N -0.3208 0.5662 0.5119 0
M  V30 8 C 0.9473 -1.2254 -0.5826 0
M  V30 9 C -0.9751 2.2886 2.1843 0 CFG=1
M  V30 10 C 0.9508 0.4631 4.6813 0
M  V30 11 C 0.1728 -1.4494 -1.7624 0
M  V30 12 N -0.3142 3.5798 1.8552 0
M  V30 13 C -2.4075 2.2516 1.6041 0 CFG=2
M  V30 14 O -0.1521 -0.0622 4.6868 0
M  V30 15 O 1.7266 0.4312 5.7836 0
M  V30 16 C 0.6423 -1.857 -3.0612 0
M  V30 17 C -1.2014 -1.3613 -1.8179 0
M  V30 18 O -3.0809 3.4694 1.9704 0
M  V30 19 C -3.2135 1.075 2.1435 0
M  V30 20 C 1.9145 -2.1003 -3.6539 0
M  V30 21 C -0.5035 -2.034 -3.8491 0
M  V30 22 N -1.5955 -1.711 -3.0769 0
M  V30 23 N 3.1307 -1.8699 -3.0126 0
M  V30 24 C 1.9479 -2.5229 -4.9969 0
M  V30 25 C -0.4628 -2.4602 -5.1811 0
M  V30 26 C 0.7865 -2.707 -5.7422 0
M  V30 27 H 1.3405 2.3176 3.6979 0
M  V30 28 H 2.6525 1.103 3.5549 0
M  V30 29 H 1.8262 -1.8558 -0.472 0
M  V30 30 H -1.0209 2.2301 3.2766 0
M  V30 31 H -0.9995 4.3035 2.105 0
M  V30 32 H -0.2597 3.6493 0.836 0
M  V30 33 H -2.3853 2.2152 0.5087 0
M  V30 34 H 1.2156 -0.1011 6.4296 0
M  V30 35 H -1.9316 -1.0943 -1.0657 0
M  V30 36 H -3.9755 3.4267 1.5888 0
M  V30 37 H -3.3052 1.1326 3.2337 0
M  V30 38 H -2.7615 0.1148 1.8806 0
M  V30 39 H -4.233 1.0959 1.7433 0
M  V30 40 H -2.5522 -1.7421 -3.3991 0
M  V30 41 H 3.9263 -2.4383 -3.2688 0
M  V30 42 H 3.1301 -1.4723 -2.0858 0
M  V30 43 H 2.9078 -2.6956 -5.478 0
M  V30 44 H -1.3688 -2.59 -5.7638 0
M  V30 45 H 0.8579 -3.0318 -6.777 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 2 5 7
M  V30 27 1 21 22
M  V30 28 1 25 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 15 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 46 1 25 44
M  V30 47 1 26 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01641

>  <SMILES>
[H]N([H])C1=C2C(\C=C3/N=C(N(CC(O)=O)C3=O)[C@@]([H])(N([H])[H])[C@@]([H])(C)O)=CN([H])C2=CC=C1

$$$$
DB01012
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.282 2.4808 -5.6888 0
M  V30 2 C -3.2294 1.2187 -6.2006 0
M  V30 3 F -2.5174 1.3157 -7.3573 0
M  V30 4 F -4.5055 0.9175 -6.5719 0
M  V30 5 C -2.6357 0.2157 -5.2434 0
M  V30 6 C -1.6421 0.6051 -4.3296 0
M  V30 7 C -3.0406 -1.1266 -5.275 0
M  V30 8 C -1.0668 -0.324 -3.4517 0
M  V30 9 C -2.4779 -2.0553 -4.4001 0
M  V30 10 C -1.4988 -1.6553 -3.4912 0
M  V30 11 C -0.0149 0.1069 -2.458 0
M  V30 12 C -0.623 0.4044 -1.0853 0
M  V30 13 C 0.3858 0.9711 -0.0804 0
M  V30 14 N 1.4189 -0.0102 0.2595 0
M  V30 15 C 2.3569 0.4896 1.2807 0 CFG=1
M  V30 16 C 1.7359 0.7407 2.6557 0
M  V30 17 C 3.559 -0.4574 1.3948 0
M  V30 18 C 0.9688 -0.2189 3.3882 0
M  V30 19 C 1.9757 2.0088 3.2281 0
M  V30 20 C 0.4762 0.1384 4.6723 0
M  V30 21 C 0.6522 -1.5186 2.9247 0
M  V30 22 C 1.4814 2.3404 4.484 0
M  V30 23 C 0.7386 1.4098 5.1997 0
M  V30 24 C -0.2784 -0.7772 5.4253 0
M  V30 25 C -0.1002 -2.4195 3.6835 0
M  V30 26 C -0.5646 -2.0489 4.9359 0
M  V30 27 H -1.3181 1.6452 -4.3022 0
M  V30 28 H -3.8025 -1.4534 -5.981 0
M  V30 29 H -2.8028 -3.0926 -4.4247 0
M  V30 30 H -1.0728 -2.3897 -2.8104 0
M  V30 31 H 0.5058 0.9943 -2.8389 0
M  V30 32 H 0.7433 -0.6819 -2.3871 0
M  V30 33 H -1.4352 1.1345 -1.1992 0
M  V30 34 H -1.0839 -0.5026 -0.6727 0
M  V30 35 H -0.1748 1.2615 0.8149 0
M  V30 36 H 0.8433 1.8782 -0.4931 0
M  V30 37 H 1.9497 -0.2487 -0.5755 0
M  V30 38 H 2.7628 1.4369 0.8993 0
M  V30 39 H 3.2747 -1.4635 1.7183 0
M  V30 40 H 4.2883 -0.0738 2.1177 0
M  V30 41 H 4.0716 -0.5526 0.4307 0
M  V30 42 H 2.5596 2.7533 2.6905 0
M  V30 43 H 0.9829 -1.8507 1.9445 0
M  V30 44 H 1.6769 3.3222 4.9065 0
M  V30 45 H 0.3617 1.6872 6.1819 0
M  V30 46 H -0.6541 -0.5024 6.4087 0
M  V30 47 H -0.3222 -3.4063 3.287 0
M  V30 48 H -1.1509 -2.7437 5.5303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 9 10
M  V30 27 2 22 23
M  V30 28 2 25 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 17 41
M  V30 44 1 19 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 25 47
M  V30 50 1 26 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01012

>  <SMILES>
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12

$$$$
DB01062
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.5516 -1.4195 -1.1039 0
M  V30 2 C 2.5562 -0.9789 -0.5328 0
M  V30 3 O 1.478 -0.4451 -1.1593 0
M  V30 4 C 2.381 -1.026 1.0113 0 CFG=1
M  V30 5 C 1.6034 -0.3614 -2.5793 0
M  V30 6 O 3.5717 -1.63 1.5668 0
M  V30 7 C 2.2599 0.4056 1.5596 0
M  V30 8 C 1.1801 -1.956 1.3933 0
M  V30 9 C 0.4245 0.3388 -3.0978 0
M  V30 10 C 1.0725 1.1489 1.4125 0
M  V30 11 C 3.3458 1.0342 2.1957 0
M  V30 12 C 0.9907 -2.0635 2.9248 0
M  V30 13 C 1.3388 -3.3802 0.8084 0
M  V30 14 C -0.5543 0.9272 -3.4722 0
M  V30 15 C 0.9725 2.4568 1.8944 0
M  V30 16 C 3.2449 2.342 2.6779 0
M  V30 17 C -0.1819 -2.9699 3.2948 0
M  V30 18 C 0.1661 -4.2861 1.1799 0
M  V30 19 C -1.7626 1.6615 -3.8853 0
M  V30 20 C 2.058 3.0524 2.5284 0
M  V30 21 C -0.0327 -4.359 2.6883 0
M  V30 22 N -2.5789 2.0469 -2.7173 0
M  V30 23 C -3.9394 2.4308 -3.1368 0
M  V30 24 C -1.9277 3.1466 -1.9763 0
M  V30 25 C -4.8038 1.2213 -3.4817 0
M  V30 26 C -2.4276 3.2432 -0.5375 0
M  V30 27 H 1.6568 -1.3711 -3.0011 0
M  V30 28 H 2.5107 0.1933 -2.8438 0
M  V30 29 H 4.0422 -2.0496 0.8194 0
M  V30 30 H 0.2555 -1.5407 0.9702 0
M  V30 31 H 0.205 0.7238 0.9111 0
M  V30 32 H 4.2881 0.5061 2.3306 0
M  V30 33 H 1.9034 -2.454 3.3916 0
M  V30 34 H 0.8096 -1.0756 3.3617 0
M  V30 35 H 1.4063 -3.3391 -0.2842 0
M  V30 36 H 2.2688 -3.8369 1.1685 0
M  V30 37 H 0.0446 3.0093 1.7718 0
M  V30 38 H 4.0965 2.8025 3.1719 0
M  V30 39 H -1.1178 -2.5158 2.9466 0
M  V30 40 H -0.2536 -3.0511 4.3854 0
M  V30 41 H -0.7493 -3.9098 0.7069 0
M  V30 42 H 0.3393 -5.2926 0.7829 0
M  V30 43 H -1.4921 2.5414 -4.4824 0
M  V30 44 H -2.3214 0.9935 -4.5492 0
M  V30 45 H 1.9802 4.0687 2.9045 0
M  V30 46 H -0.9204 -4.9596 2.916 0
M  V30 47 H 0.8242 -4.8679 3.1462 0
M  V30 48 H -4.4584 2.9511 -2.3246 0
M  V30 49 H -3.9112 3.1289 -3.983 0
M  V30 50 H -0.8456 2.9826 -1.9088 0
M  V30 51 H -2.0638 4.106 -2.4913 0
M  V30 52 H -5.834 1.5428 -3.6683 0
M  V30 53 H -4.8232 0.5038 -2.6546 0
M  V30 54 H -4.4568 0.7038 -4.3801 0
M  V30 55 H -1.8516 4.0002 0.0051 0
M  V30 56 H -2.3015 2.2896 -0.0138 0
M  V30 57 H -3.4807 3.5314 -0.48 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 3 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 16 20
M  V30 27 1 18 21
M  V30 28 1 5 27
M  V30 29 1 5 28
M  V30 30 1 6 29
M  V30 31 1 8 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 13 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 17 40
M  V30 42 1 18 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 23 48
M  V30 50 1 23 49
M  V30 51 1 24 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01062

>  <SMILES>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

$$$$
DB01594
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.1738 -2.7811 -0.1634 0
M  V30 2 C 2.5118 -2.3487 -0.2445 0
M  V30 3 C 2.1525 -1.0314 -0.5128 0
M  V30 4 C 1.5344 -3.3204 -0.0567 0
M  V30 5 C 0.7953 -0.676 -0.5748 0
M  V30 6 C 0.1829 -2.9724 -0.1334 0
M  V30 7 C 0.4596 0.7395 -0.9038 0
M  V30 8 C -0.2053 -1.6469 -0.382 0
M  V30 9 N -0.3912 1.0859 -1.8138 0
M  V30 10 C 1.1507 1.8312 -0.1603 0
M  V30 11 N -1.5916 -1.3383 -0.458 0
M  V30 12 C -1.1309 0.0359 -2.5155 0 CFG=1
M  V30 13 C 1.3989 1.7324 1.2106 0
M  V30 14 C 1.5235 2.9945 -0.8442 0
M  V30 15 C -2.1353 -0.5441 -1.4746 0
M  V30 16 C -2.4765 -1.7513 0.6378 0
M  V30 17 O -1.8229 0.5337 -3.6474 0
M  V30 18 F 1.0044 0.6555 1.9065 0
M  V30 19 C 2.0401 2.7632 1.893 0
M  V30 20 C 2.1669 4.0297 -0.1615 0
M  V30 21 O -3.3396 -0.2728 -1.5145 0
M  V30 22 C -2.695 -0.6216 1.6468 0
M  V30 23 C 2.4287 3.9124 1.2046 0
M  V30 24 C -3.5204 -1.0907 2.7636 0
M  V30 25 N -4.1594 -1.4798 3.6503 0
M  V30 26 H 2.93 -0.2915 -0.6871 0
M  V30 27 H 1.8148 -4.3532 0.137 0
M  V30 28 H -0.5582 -3.761 -0.0203 0
M  V30 29 H -0.4742 -0.7553 -2.8914 0
M  V30 30 H 1.3148 3.0983 -1.9073 0
M  V30 31 H -3.4406 -2.0537 0.2083 0
M  V30 32 H -2.0767 -2.6358 1.1453 0
M  V30 33 H -2.4188 1.2088 -3.2769 0
M  V30 34 H 2.2247 2.6695 2.959 0
M  V30 35 H 2.4583 4.9316 -0.6959 0
M  V30 36 H -1.7288 -0.2695 2.0267 0
M  V30 37 H -3.1744 0.2375 1.1649 0
M  V30 38 H 2.926 4.7223 1.7339 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 19 23
M  V30 23 1 22 24
M  V30 24 3 24 25
M  V30 25 1 6 8
M  V30 26 1 12 15
M  V30 27 1 20 23
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01594

>  <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O

$$$$
DB01597
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.2805 0.0 3.5661 0
M  V30 2 C 4.186 1.5438 2.5822 0
M  V30 3 C 2.7684 -0.878 3.0413 0
M  V30 4 C 2.9041 2.3761 2.7335 0 CFG=2
M  V30 5 C 2.735 -1.1768 1.5442 0
M  V30 6 N 2.8977 3.526 1.7908 0
M  V30 7 C 2.7936 2.9157 4.1595 0
M  V30 8 C 1.5083 -2.0212 1.1846 0
M  V30 9 O 3.4362 3.8443 4.6279 0
M  V30 10 O 1.8858 2.2592 4.9091 0
M  V30 11 C 1.4485 -2.3044 -0.3173 0
M  V30 12 C 0.2619 -3.1593 -0.6595 0
M  V30 13 C -0.8719 -2.7919 -1.2845 0
M  V30 14 N -1.1364 -1.4912 -1.6609 0
M  V30 15 C -1.871 -3.8808 -1.4888 0
M  V30 16 C -2.1762 -1.0874 -2.4762 0
M  V30 17 O -1.6705 -4.9534 -2.0306 0
M  V30 18 O -3.0377 -3.5871 -0.8832 0
M  V30 19 O -2.9532 -1.8294 -3.0616 0
M  V30 20 C -2.2676 0.4015 -2.6262 0 CFG=2
M  V30 21 C -3.599 1.1503 -2.6639 0
M  V30 22 C -2.7737 0.9992 -3.9203 0
M  V30 23 C -3.6412 2.5054 -2.0022 0
M  V30 24 C -4.9023 0.3955 -2.5733 0
M  V30 25 H 5.054 2.1452 2.8787 0
M  V30 26 H 4.3465 1.2738 1.5328 0
M  V30 27 H 1.8873 -0.3089 3.3527 0
M  V30 28 H 2.7457 -1.8193 3.6017 0
M  V30 29 H 2.0135 1.7861 2.4991 0
M  V30 30 H 2.7004 -0.2455 0.9682 0
M  V30 31 H 3.643 -1.7154 1.2465 0
M  V30 32 H 3.245 3.2359 0.8789 0
M  V30 33 H 3.557 4.2292 2.1383 0
M  V30 34 H 0.5978 -1.494 1.4971 0
M  V30 35 H 1.539 -2.9665 1.7412 0
M  V30 36 H 1.93 2.7089 5.7792 0
M  V30 37 H 1.4437 -1.3623 -0.8754 0
M  V30 38 H 2.3549 -2.8368 -0.6308 0
M  V30 39 H 0.3717 -4.208 -0.3762 0
M  V30 40 H -0.4989 -0.7794 -1.3398 0
M  V30 41 H -3.6288 -4.3144 -1.1632 0
M  V30 42 H -1.4591 0.9435 -2.1416 0
M  V30 43 H -3.1252 0.3233 -4.6942 0
M  V30 44 H -2.2578 1.8677 -4.3143 0
M  V30 45 H -2.6845 3.0326 -2.0828 0
M  V30 46 H -4.4078 3.134 -2.4673 0
M  V30 47 H -3.8787 2.4003 -0.9385 0
M  V30 48 H -5.0223 -0.033 -1.573 0
M  V30 49 H -4.9762 -0.411 -3.3084 0
M  V30 50 H -5.7472 1.0682 -2.7575 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 22
M  V30 25 1 2 25
M  V30 26 1 2 26
M  V30 27 1 3 27
M  V30 28 1 3 28
M  V30 29 1 4 29
M  V30 30 1 5 30
M  V30 31 1 5 31
M  V30 32 1 6 32
M  V30 33 1 6 33
M  V30 34 1 8 34
M  V30 35 1 8 35
M  V30 36 1 10 36
M  V30 37 1 11 37
M  V30 38 1 11 38
M  V30 39 1 12 39
M  V30 40 1 14 40
M  V30 41 1 18 41
M  V30 42 1 20 42
M  V30 43 1 22 43
M  V30 44 1 22 44
M  V30 45 1 23 45
M  V30 46 1 23 46
M  V30 47 1 23 47
M  V30 48 1 24 48
M  V30 49 1 24 49
M  V30 50 1 24 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01597

>  <SMILES>
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O

$$$$
DB01628
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.0263 -3.1289 1.6459 0
M  V30 2 C -3.3703 -2.724 1.457 0
M  V30 3 C -2.3783 -3.4983 2.0242 0
M  V30 4 C -2.9939 -1.599 0.7344 0
M  V30 5 N -1.0581 -3.2249 1.9093 0
M  V30 6 C -1.6333 -1.2685 0.5837 0
M  V30 7 C -0.6891 -2.13 1.1847 0
M  V30 8 C -1.2769 -0.0435 -0.1541 0
M  V30 9 C 0.7689 -1.9495 1.1044 0
M  V30 10 C -1.5946 0.0884 -1.5182 0
M  V30 11 C -0.6132 1.0202 0.483 0
M  V30 12 C 1.5537 -1.9515 2.2564 0
M  V30 13 C 1.4549 -1.7819 -0.1039 0
M  V30 14 C -1.2517 1.2414 -2.229 0
M  V30 15 C -0.2635 2.1754 -0.2207 0
M  V30 16 N 2.8977 -1.7634 2.2845 0
M  V30 17 C 2.8375 -1.5937 -0.1111 0
M  V30 18 C -0.5956 2.2828 -1.5716 0
M  V30 19 C 3.5217 -1.5854 1.0989 0
M  V30 20 S -0.1291 3.7405 -2.4751 0
M  V30 21 C 5.0064 -1.3815 1.1245 0
M  V30 22 O 1.0543 4.2862 -1.8391 0
M  V30 23 O -0.1255 3.3978 -3.8846 0
M  V30 24 C -1.4804 4.8513 -2.1818 0
M  V30 25 H -2.6141 -4.3859 2.6045 0
M  V30 26 H -3.7606 -0.963 0.2967 0
M  V30 27 H -2.0978 -0.7217 -2.0443 0
M  V30 28 H -0.349 0.9505 1.5378 0
M  V30 29 H 1.1032 -2.1039 3.2349 0
M  V30 30 H 0.9229 -1.8006 -1.0515 0
M  V30 31 H -1.4889 1.3096 -3.2888 0
M  V30 32 H 0.2741 2.9723 0.2895 0
M  V30 33 H 3.3659 -1.4572 -1.0492 0
M  V30 34 H 5.2632 -0.4151 0.6796 0
M  V30 35 H 5.3841 -1.3944 2.152 0
M  V30 36 H 5.5071 -2.1791 0.5671 0
M  V30 37 H -1.5585 5.0442 -1.1102 0
M  V30 38 H -2.3996 4.4032 -2.5638 0
M  V30 39 H -1.2738 5.7834 -2.712 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 15 18
M  V30 26 1 17 19
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 17 33
M  V30 36 1 21 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 24 37
M  V30 40 1 24 38
M  V30 41 1 24 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01628

>  <SMILES>
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O

$$$$
DB01101
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.0791 -2.0597 1.6633 0
M  V30 2 C 0.8945 -1.1313 1.1353 0
M  V30 3 C 0.8952 -0.9188 -0.32 0
M  V30 4 C 1.7197 -0.3665 1.8413 0
M  V30 5 N 1.6372 -0.0588 -0.9246 0
M  V30 6 N 0.0086 -1.7415 -0.9816 0
M  V30 7 N 2.5252 0.5632 1.2096 0
M  V30 8 C 2.5023 0.7206 -0.1889 0
M  V30 9 C -0.2509 -1.7984 -2.3261 0
M  V30 10 C 3.4668 1.4106 1.947 0 CFG=2
M  V30 11 O 3.2269 1.5464 -0.7366 0
M  V30 12 O 0.2332 -1.1191 -3.2148 0
M  V30 13 O -1.1855 -2.7683 -2.5257 0
M  V30 14 O 3.5826 0.9455 3.3191 0
M  V30 15 C 3.0429 2.8936 2.0113 0 CFG=2
M  V30 16 C -1.5932 -2.9729 -3.8884 0
M  V30 17 C 3.2642 2.0464 4.186 0 CFG=1
M  V30 18 O 4.1899 3.7619 2.0184 0
M  V30 19 C 2.366 2.9675 3.369 0 CFG=1
M  V30 20 C -2.7 -1.9984 -4.288 0
M  V30 21 C 2.5985 1.5249 5.4472 0
M  V30 22 O 2.3233 4.3056 3.8515 0
M  V30 23 C -3.9449 -2.1424 -3.4077 0
M  V30 24 C -5.0525 -1.1873 -3.8534 0
M  V30 25 C -6.2913 -1.3257 -2.9827 0
M  V30 26 H 1.7833 -0.4693 2.9181 0
M  V30 27 H -0.5324 -2.4022 -0.4431 0
M  V30 28 H 4.4563 1.3081 1.4852 0
M  V30 29 H 2.3938 3.2214 1.1946 0
M  V30 30 H -1.9585 -4.0034 -3.96 0
M  V30 31 H -0.7366 -2.8959 -4.5685 0
M  V30 32 H 4.1991 2.5492 4.4635 0
M  V30 33 H 3.873 4.597 2.4188 0
M  V30 34 H 1.345 2.5734 3.2988 0
M  V30 35 H -2.3312 -0.9688 -4.2115 0
M  V30 36 H -2.966 -2.1743 -5.3367 0
M  V30 37 H 1.6865 0.9668 5.2089 0
M  V30 38 H 2.3428 2.3405 6.13 0
M  V30 39 H 3.264 0.8279 5.9676 0
M  V30 40 H 1.905 4.292 4.7308 0
M  V30 41 H -3.6882 -1.9378 -2.3614 0
M  V30 42 H -4.3099 -3.1755 -3.4552 0
M  V30 43 H -4.6934 -0.1525 -3.8058 0
M  V30 44 H -5.3218 -1.3899 -4.8965 0
M  V30 45 H -7.0702 -0.6342 -3.319 0
M  V30 46 H -6.6945 -2.3422 -3.0329 0
M  V30 47 H -6.0631 -1.0975 -1.9366 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 7 8
M  V30 26 1 17 19
M  V30 27 1 4 26
M  V30 28 1 6 27
M  V30 29 1 10 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 21 38
M  V30 40 1 21 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 43 1 23 42
M  V30 44 1 24 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 25 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 10 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01101

>  <SMILES>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O

$$$$
DB01129
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6582 0.5634 0.6439 0 CFG=2
M  V30 2 O 3.3799 1.8789 0.5506 0
M  V30 3 C 3.9306 -0.6796 0.3663 0
M  V30 4 C 1.7401 0.2566 -0.8967 0
M  V30 5 N 3.7066 -1.9544 0.1357 0
M  V30 6 N 5.2672 -0.3897 0.3766 0
M  V30 7 C 0.4452 1.0284 -0.9498 0
M  V30 8 C 4.9555 -2.5107 -0.0107 0
M  V30 9 C 5.9529 -1.5501 0.1343 0
M  V30 10 N 0.4406 2.0744 -1.8177 0
M  V30 11 C -0.6775 0.6959 -0.1726 0
M  V30 12 C 5.3191 -3.8393 -0.2728 0
M  V30 13 C 7.3153 -1.8361 0.0309 0
M  V30 14 C -0.6711 2.8291 -1.8964 0
M  V30 15 C -1.8121 1.5254 -0.2684 0
M  V30 16 C -0.6823 -0.4642 0.7872 0
M  V30 17 C 6.6798 -4.1546 -0.3807 0
M  V30 18 C 7.6578 -3.1678 -0.2312 0
M  V30 19 C -1.8081 2.6028 -1.1476 0
M  V30 20 O -2.8644 1.1957 0.5473 0
M  V30 21 C -4.0407 2.0033 0.4816 0
M  V30 22 C -5.0674 1.4448 1.4661 0
M  V30 23 C -5.5891 0.0729 1.042 0
M  V30 24 O -6.2857 0.1367 -0.2027 0
M  V30 25 C -7.6498 0.5104 -0.062 0
M  V30 26 H 1.5386 -0.8128 -1.0101 0
M  V30 27 H 2.3874 0.5515 -1.731 0
M  V30 28 H 5.6513 0.5336 0.5241 0
M  V30 29 H 4.5563 -4.6012 -0.3887 0
M  V30 30 H 8.0753 -1.0709 0.1465 0
M  V30 31 H -0.6192 3.6556 -2.5994 0
M  V30 32 H 0.004 -1.2582 0.4827 0
M  V30 33 H -0.4042 -0.121 1.7886 0
M  V30 34 H -1.6705 -0.9343 0.8373 0
M  V30 35 H 6.9759 -5.1811 -0.5841 0
M  V30 36 H 8.7079 -3.4397 -0.3205 0
M  V30 37 H -2.6514 3.2692 -1.2703 0
M  V30 38 H -4.4526 2.0055 -0.5342 0
M  V30 39 H -3.796 3.0293 0.7818 0
M  V30 40 H -5.8968 2.155 1.5458 0
M  V30 41 H -4.6072 1.3495 2.4565 0
M  V30 42 H -4.7527 -0.6216 0.91 0
M  V30 43 H -6.2362 -0.3515 1.8189 0
M  V30 44 H -8.1055 0.5198 -1.0559 0
M  V30 45 H -7.7409 1.5112 0.3682 0
M  V30 46 H -8.1844 -0.2165 0.5568 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 8 9
M  V30 26 1 15 19
M  V30 27 1 17 18
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01129

>  <SMILES>
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1

$$$$
DB01054
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.0564 0.6354 -1.9868 0
M  V30 2 N -3.9926 -0.5962 -1.8652 0 CHG=1
M  V30 3 O -4.8554 -1.387 -2.2741 0 CHG=-1
M  V30 4 C -2.8196 -1.1578 -1.1835 0
M  V30 5 C -1.7838 -0.3089 -0.7693 0
M  V30 6 C -2.7499 -2.5364 -0.9481 0
M  V30 7 C -0.6602 -0.8409 -0.1103 0
M  V30 8 C -1.6388 -3.0651 -0.2916 0
M  V30 9 C -0.6038 -2.2251 0.1251 0
M  V30 10 C 0.4887 0.0625 0.3577 0 CFG=1
M  V30 11 C 1.1384 0.7758 -0.8252 0
M  V30 12 C 0.0133 1.0196 1.4449 0
M  V30 13 C 1.1726 2.1259 -0.9007 0
M  V30 14 C 1.6819 -0.0752 -1.908 0
M  V30 15 C 0.1019 2.3604 1.2979 0
M  V30 16 C -0.5031 0.3597 2.6622 0
M  V30 17 N 0.6359 2.8823 0.1302 0
M  V30 18 C 1.7992 2.9057 -2.0293 0
M  V30 19 O 1.5303 0.1369 -3.1006 0
M  V30 20 O 2.3611 -1.1163 -1.3645 0
M  V30 21 C -0.2918 3.3682 2.347 0
M  V30 22 O 0.0801 -0.5507 3.2302 0
M  V30 23 O -1.7257 0.8527 2.981 0
M  V30 24 C 2.9057 -2.0263 -2.3269 0
M  V30 25 C -2.331 0.2139 4.1048 0
M  V30 26 C 3.5719 -3.1622 -1.5756 0
M  V30 27 H -1.8416 0.7635 -0.9544 0
M  V30 28 H -3.5473 -3.2057 -1.2642 0
M  V30 29 H -1.5783 -4.1345 -0.1005 0
M  V30 30 H 0.2513 -2.6596 0.6424 0
M  V30 31 H 1.2676 -0.5618 0.8189 0
M  V30 32 H 0.6728 3.8951 0.0392 0
M  V30 33 H 2.2837 3.8114 -1.6466 0
M  V30 34 H 2.5772 2.3451 -2.5546 0
M  V30 35 H 1.0321 3.2088 -2.7489 0
M  V30 36 H -1.2667 3.8029 2.1043 0
M  V30 37 H -0.3377 2.9425 3.3533 0
M  V30 38 H 0.4429 4.1804 2.3906 0
M  V30 39 H 3.6443 -1.507 -2.9475 0
M  V30 40 H 2.1036 -2.4231 -2.9596 0
M  V30 41 H -3.3014 0.6862 4.2811 0
M  V30 42 H -2.4951 -0.8484 3.8988 0
M  V30 43 H -1.7142 0.3455 4.9994 0
M  V30 44 H 4.0057 -3.8876 -2.2693 0
M  V30 45 H 4.3631 -2.7804 -0.9219 0
M  V30 46 H 2.8484 -3.6754 -0.9332 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 8 9
M  V30 27 1 15 17
M  V30 28 1 5 27
M  V30 29 1 6 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 21 36
M  V30 38 1 21 37
M  V30 39 1 21 38
M  V30 40 1 24 39
M  V30 41 1 24 40
M  V30 42 1 25 41
M  V30 43 1 25 42
M  V30 44 1 25 43
M  V30 45 1 26 44
M  V30 46 1 26 45
M  V30 47 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01054

>  <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

$$$$
DB01088
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.8146 0.4727 4.0241 0
M  V30 2 C -4.5477 -0.4277 4.8001 0
M  V30 3 O -5.4753 -0.8829 5.6658 0
M  V30 4 C -3.2394 -1.1546 4.9506 0
M  V30 5 C -2.2087 -0.6779 3.9296 0
M  V30 6 C -0.882 -1.4191 4.0964 0
M  V30 7 C 0.1305 -0.9461 3.0921 0
M  V30 8 C 0.6705 -1.6838 2.1086 0
M  V30 9 C 1.6552 -1.1343 1.11 0
M  V30 10 C 0.3491 -3.1225 1.7972 0
M  V30 11 C 1.6401 -2.1562 -0.0193 0 CFG=1
M  V30 12 C 1.3155 -3.4872 0.6624 0 CFG=2
M  V30 13 C 0.5056 -1.9978 -1.042 0 CFG=1
M  V30 14 C 0.684 -4.3624 -0.4226 0
M  V30 15 C 0.8271 -0.9808 -2.1095 0
M  V30 16 C 0.365 -3.4263 -1.5958 0 CFG=1
M  V30 17 C 0.0998 0.1284 -2.323 0
M  V30 18 O -0.9491 -3.6751 -2.0732 0
M  V30 19 C 0.419 1.1655 -3.3643 0 CFG=1
M  V30 20 O -0.7414 1.3361 -4.1703 0
M  V30 21 C 0.8635 2.5243 -2.7752 0 CFG=1
M  V30 22 C 1.2655 3.4738 -3.9233 0
M  V30 23 C -0.221 3.1779 -1.9029 0
M  V30 24 C 2.0445 4.6279 -3.4407 0
M  V30 25 C 2.6796 5.5696 -3.05 0
M  V30 26 C 3.4491 6.7185 -2.5726 0
M  V30 27 H -6.267 -0.3385 5.4711 0
M  V30 28 H -3.4256 -2.2259 4.8163 0
M  V30 29 H -2.8671 -0.9808 5.9662 0
M  V30 30 H -2.0509 0.4027 4.0421 0
M  V30 31 H -2.5981 -0.8322 2.9147 0
M  V30 32 H -0.4802 -1.2408 5.1011 0
M  V30 33 H -1.0521 -2.4982 4.0144 0
M  V30 34 H 0.4395 0.0939 3.1922 0
M  V30 35 H 2.6503 -1.1055 1.5691 0
M  V30 36 H 1.3945 -0.1288 0.7658 0
M  V30 37 H 0.516 -3.7755 2.6599 0
M  V30 38 H -0.6976 -3.2109 1.485 0
M  V30 39 H 2.6143 -2.1976 -0.5235 0
M  V30 40 H 2.2164 -3.9536 1.0792 0
M  V30 41 H -0.4343 -1.7129 -0.5488 0
M  V30 42 H 1.4103 -5.1133 -0.7564 0
M  V30 43 H -0.1937 -4.9098 -0.0622 0
M  V30 44 H 1.7138 -1.1663 -2.7139 0
M  V30 45 H 1.0657 -3.614 -2.4186 0
M  V30 46 H -0.7813 0.3163 -1.7113 0
M  V30 47 H -1.1659 -2.9631 -2.7 0
M  V30 48 H 1.2119 0.7904 -4.0235 0
M  V30 49 H -1.0187 0.4513 -4.4629 0
M  V30 50 H 1.7422 2.3465 -2.1391 0
M  V30 51 H 0.3768 3.8263 -4.4603 0
M  V30 52 H 1.8816 2.9335 -4.6527 0
M  V30 53 H -1.1373 3.364 -2.4729 0
M  V30 54 H 0.1208 4.1364 -1.4986 0
M  V30 55 H -0.4758 2.5476 -1.0454 0
M  V30 56 H 3.3179 7.5779 -3.2369 0
M  V30 57 H 3.1268 7.0127 -1.5691 0
M  V30 58 H 4.5164 6.4815 -2.5305 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 3 24 25
M  V30 25 1 25 26
M  V30 26 1 11 12
M  V30 27 1 14 16
M  V30 28 1 3 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 9 35
M  V30 37 1 9 36
M  V30 38 1 10 37
M  V30 39 1 10 38
M  V30 40 1 11 39
M  V30 41 1 12 40
M  V30 42 1 13 41
M  V30 43 1 14 42
M  V30 44 1 14 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 19 48
M  V30 50 1 20 49
M  V30 51 1 21 50
M  V30 52 1 22 51
M  V30 53 1 22 52
M  V30 54 1 23 53
M  V30 55 1 23 54
M  V30 56 1 23 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 59 1 26 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 11 12 13 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01088

>  <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O

$$$$
DB01545
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.6468 -2.6067 1.4656 0
M  V30 2 C -3.5927 -1.6642 0.4868 0
M  V30 3 C -2.4679 -1.0712 1.0553 0
M  V30 4 C -3.8735 -1.4951 -0.866 0
M  V30 5 C -1.6106 -0.2924 0.262 0
M  V30 6 C -3.01 -0.7429 -1.6649 0
M  V30 7 C -0.4607 0.3967 0.9199 0
M  V30 8 C -1.8626 -0.1604 -1.1136 0
M  V30 9 N 0.7397 0.4233 0.4459 0
M  V30 10 C -0.6847 1.1037 2.2181 0
M  V30 11 N -1.0258 0.5403 -1.9922 0
M  V30 12 C 1.0311 -0.2231 -0.8504 0 CFG=1
M  V30 13 C -1.858 1.8163 2.4776 0
M  V30 14 C 0.3298 1.0847 3.1847 0
M  V30 15 C 0.3492 0.5819 -1.9503 0
M  V30 16 C 2.5399 -0.3036 -1.055 0
M  V30 17 F -2.8325 1.9035 1.5603 0
M  V30 18 C -2.0392 2.4729 3.6932 0
M  V30 19 C 0.1506 1.7432 4.4039 0
M  V30 20 O 0.9454 1.2265 -2.813 0
M  V30 21 O 3.4023 0.1629 -0.3197 0
M  V30 22 O 2.8106 -1.0491 -2.1732 0
M  V30 23 C -1.0351 2.4327 4.6601 0
M  V30 24 C 4.2054 -1.162 -2.477 0
M  V30 25 C 4.3465 -1.9613 -3.7575 0
M  V30 26 H -2.269 -1.2121 2.1148 0
M  V30 27 H -4.7559 -1.9526 -1.307 0
M  V30 28 H -3.2323 -0.6374 -2.7247 0
M  V30 29 H -1.4298 1.0193 -2.7883 0
M  V30 30 H 0.6696 -1.2594 -0.8456 0
M  V30 31 H 1.265 0.5631 2.9888 0
M  V30 32 H -2.9586 3.0212 3.8747 0
M  V30 33 H 0.9426 1.7248 5.1495 0
M  V30 34 H -1.1697 2.9493 5.6076 0
M  V30 35 H 4.72 -1.6793 -1.6597 0
M  V30 36 H 4.6379 -0.1646 -2.6147 0
M  V30 37 H 5.3987 -2.076 -4.0319 0
M  V30 38 H 3.9004 -2.9547 -3.6429 0
M  V30 39 H 3.818 -1.468 -4.5798 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 6 8
M  V30 26 1 12 15
M  V30 27 1 19 23
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 23 34
M  V30 37 1 24 35
M  V30 38 1 24 36
M  V30 39 1 25 37
M  V30 40 1 25 38
M  V30 41 1 25 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01545

>  <SMILES>
CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2

$$$$
DB01039
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.04 -0.5599 -9.1483 0
M  V30 2 C 1.3408 0.0216 -7.5576 0
M  V30 3 C 1.4488 1.3927 -7.3303 0
M  V30 4 C 1.4823 -0.8831 -6.5053 0
M  V30 5 C 1.6931 1.8638 -6.0378 0
M  V30 6 C 1.7267 -0.4146 -5.2107 0
M  V30 7 C 1.816 0.963 -4.9718 0
M  V30 8 C 2.091 1.5057 -3.6166 0
M  V30 9 O 2.7615 2.5285 -3.5042 0
M  V30 10 C 1.5757 0.8431 -2.3931 0
M  V30 11 C 0.3067 0.2529 -2.3558 0
M  V30 12 C 2.3804 0.8429 -1.2471 0
M  V30 13 C -0.1422 -0.3511 -1.1794 0
M  V30 14 C 1.9274 0.236 -0.074 0
M  V30 15 C 0.6554 -0.3293 -0.035 0
M  V30 16 O 0.2164 -0.9767 1.0815 0
M  V30 17 C -0.4159 -0.1739 2.109 0
M  V30 18 C -1.1092 -1.1999 3.0368 0
M  V30 19 C -1.4978 0.7723 1.5658 0
M  V30 20 C 0.6366 0.5838 2.9284 0
M  V30 21 O -1.1436 -2.4115 2.8579 0
M  V30 22 O -1.7003 -0.5715 4.0994 0
M  V30 23 C -2.3791 -1.4178 5.0467 0
M  V30 24 C -3.424 -0.5571 5.7466 0
M  V30 25 C -1.3725 -1.9674 6.0508 0
M  V30 26 H 1.3508 2.0984 -8.1513 0
M  V30 27 H 1.4129 -1.9527 -6.6878 0
M  V30 28 H 1.7891 2.9343 -5.8631 0
M  V30 29 H 1.8631 -1.1354 -4.4081 0
M  V30 30 H -0.3446 0.2611 -3.2256 0
M  V30 31 H 3.3661 1.3038 -1.2709 0
M  V30 32 H -1.1155 -0.8346 -1.1533 0
M  V30 33 H 2.5754 0.2005 0.7966 0
M  V30 34 H -2.2436 0.2189 0.9839 0
M  V30 35 H -2.0255 1.2937 2.3722 0
M  V30 36 H -1.0732 1.5394 0.9095 0
M  V30 37 H 1.1092 1.3761 2.3394 0
M  V30 38 H 1.4318 -0.0935 3.2599 0
M  V30 39 H 0.2059 1.059 3.8164 0
M  V30 40 H -2.8942 -2.2371 4.5309 0
M  V30 41 H -3.9849 -1.135 6.4874 0
M  V30 42 H -4.1302 -0.1474 5.0161 0
M  V30 43 H -2.9582 0.2991 6.2472 0
M  V30 44 H -1.8669 -2.5749 6.8152 0
M  V30 45 H -0.6213 -2.5877 5.5514 0
M  V30 46 H -0.8288 -1.1544 6.5449 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 6 7
M  V30 26 1 14 15
M  V30 27 1 3 26
M  V30 28 1 4 27
M  V30 29 1 5 28
M  V30 30 1 6 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 19 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 41 1 23 40
M  V30 42 1 24 41
M  V30 43 1 24 42
M  V30 44 1 24 43
M  V30 45 1 25 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01039

>  <SMILES>
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

$$$$
DB01137
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.6958 1.2111 2.1 0
M  V30 2 C -0.9647 0.2378 1.5307 0
M  V30 3 C -0.6461 0.3123 0.1592 0
M  V30 4 C -0.5031 -0.7796 2.3534 0
M  V30 5 N -1.0816 1.3737 -0.6389 0
M  V30 6 C 0.157 -0.7324 -0.3638 0
M  V30 7 C 0.2857 -1.7927 1.8112 0
M  V30 8 C -0.0836 2.1659 -1.3649 0
M  V30 9 C -2.4066 1.9703 -0.4481 0
M  V30 10 O 0.4449 -0.6845 -1.7196 0
M  V30 11 C 0.6041 -1.8055 0.4421 0
M  V30 12 C 0.807 -2.8598 2.7057 0
M  V30 13 C 0.0504 3.5622 -0.7202 0
M  V30 14 C -2.2941 3.3703 0.1886 0
M  V30 15 C 1.5966 -1.4697 -2.0594 0
M  V30 16 N 1.3495 -2.8796 -0.0887 0
M  V30 17 O 0.6206 -2.7577 3.913 0
M  V30 18 C 1.5603 -3.9493 2.0664 0
M  V30 19 N -1.3183 4.2423 -0.6126 0 CHG=1
M  V30 20 C 1.5008 -2.9067 -1.5441 0 CFG=1
M  V30 21 C 1.7779 -3.8913 0.7467 0
M  V30 22 C 2.0774 -5.1456 2.8285 0
M  V30 23 C -1.2143 5.6231 -0.0484 0
M  V30 24 C 0.3375 -3.6702 -2.1816 0
M  V30 25 O 1.1943 -5.9175 3.2958 0
M  V30 26 O 3.337 -5.2796 2.8132 0 CHG=-1
M  V30 27 H -0.7526 -0.7802 3.4111 0
M  V30 28 H -0.4092 2.2738 -2.4064 0
M  V30 29 H 0.9096 1.7052 -1.3807 0
M  V30 30 H -3.0777 1.3313 0.1371 0
M  V30 31 H -2.8749 2.0725 -1.4354 0
M  V30 32 H 0.6849 4.2106 -1.3327 0
M  V30 33 H 0.4552 3.4963 0.296 0
M  V30 34 H -1.9121 3.335 1.2129 0
M  V30 35 H -3.2634 3.8789 0.1739 0
M  V30 36 H 2.4904 -0.9665 -1.6667 0
M  V30 37 H 1.6814 -1.4647 -3.1517 0
M  V30 38 H -1.694 4.3086 -1.5662 0
M  V30 39 H 2.4338 -3.4217 -1.8071 0
M  V30 40 H 2.3271 -4.6928 0.2546 0
M  V30 41 H -0.5518 6.2044 -0.6948 0
M  V30 42 H -2.2141 6.0651 -0.047 0
M  V30 43 H -0.8132 5.56 0.9666 0
M  V30 44 H -0.6323 -3.2207 -1.943 0
M  V30 45 H 0.3131 -4.7063 -1.8265 0
M  V30 46 H 0.4416 -3.6915 -3.2714 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 7 11
M  V30 27 1 14 19
M  V30 28 1 16 20
M  V30 29 2 18 21
M  V30 30 1 4 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 19 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 23 41
M  V30 45 1 23 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01137

>  <SMILES>
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

$$$$
DB01165
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.7736 -2.8227 1.1283 0
M  V30 2 C 1.3749 -1.5405 1.1123 0
M  V30 3 C 0.5427 -1.0629 0.081 0
M  V30 4 C 1.8024 -0.7344 2.1634 0
M  V30 5 N 0.1082 -1.8726 -0.9725 0
M  V30 6 C 0.1788 0.3072 0.1493 0
M  V30 7 C 1.3992 0.5991 2.2198 0
M  V30 8 C 0.9254 -3.0088 -1.4268 0
M  V30 9 C -1.3436 -2.0931 -1.1027 0
M  V30 10 O -0.5831 0.8076 -0.8947 0
M  V30 11 C 0.5772 1.1418 1.2221 0
M  V30 12 C 1.8501 1.4528 3.3499 0
M  V30 13 C 0.5207 -3.423 -2.862 0
M  V30 14 C -1.6959 -2.5279 -2.5442 0
M  V30 15 C -0.4445 2.2224 -1.0387 0
M  V30 16 N 0.1751 2.4938 1.3156 0
M  V30 17 O 2.5955 0.9771 4.1989 0
M  V30 18 C 1.377 2.8632 3.396 0
M  V30 19 N -0.9262 -3.7105 -2.9931 0
M  V30 20 C -0.7482 2.9573 0.2686 0 CFG=2
M  V30 21 C 0.5847 3.2644 2.3874 0
M  V30 22 C 1.7398 3.7794 4.4948 0
M  V30 23 C -1.2605 -4.0489 -4.3742 0
M  V30 24 C -2.1964 2.7539 0.7215 0
M  V30 25 O 2.3605 3.5147 5.5073 0
M  V30 26 O 1.3063 5.0437 4.3026 0
M  V30 27 H 2.4389 -1.1615 2.9337 0
M  V30 28 H 1.9886 -2.74 -1.4376 0
M  V30 29 H 0.7899 -3.8641 -0.7533 0
M  V30 30 H -1.9311 -1.2015 -0.8611 0
M  V30 31 H -1.6512 -2.8754 -0.3963 0
M  V30 32 H 0.8098 -2.6209 -3.5548 0
M  V30 33 H 1.0964 -4.3155 -3.1351 0
M  V30 34 H -2.7678 -2.7571 -2.5795 0
M  V30 35 H -1.5182 -1.6811 -3.2211 0
M  V30 36 H -1.1402 2.542 -1.8225 0
M  V30 37 H 0.5688 2.4473 -1.3969 0
M  V30 38 H -0.5913 4.0297 0.0949 0
M  V30 39 H 0.1887 4.2769 2.3528 0
M  V30 40 H -0.71 -4.9403 -4.6941 0
M  V30 41 H -1.0314 -3.2342 -5.0706 0
M  V30 42 H -2.326 -4.288 -4.4627 0
M  V30 43 H -2.4012 3.3264 1.6328 0
M  V30 44 H -2.8936 3.0933 -0.0515 0
M  V30 45 H -2.4172 1.7037 0.9399 0
M  V30 46 H 1.6308 5.506 5.1054 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 7 11
M  V30 27 1 14 19
M  V30 28 1 16 20
M  V30 29 2 18 21
M  V30 30 1 4 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 20 38
M  V30 42 1 21 39
M  V30 43 1 23 40
M  V30 44 1 23 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01165

>  <SMILES>
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

$$$$
DB01464
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7466 -1.1906 -2.5413 0
M  V30 2 C 0.8247 -1.9078 -2.1678 0
M  V30 3 O -0.1276 -2.4197 -3.0015 0
M  V30 4 C 0.6298 -2.3885 -0.7099 0
M  V30 5 C 0.0024 -2.0779 -4.3889 0
M  V30 6 C 1.4355 -3.6987 -0.5329 0
M  V30 7 C -0.863 -2.6353 -0.3652 0
M  V30 8 C 1.1095 -1.2428 0.2221 0
M  V30 9 C 0.9273 -3.0605 -5.0819 0
M  V30 10 C 1.0191 -4.8771 -1.1855 0
M  V30 11 C 2.6109 -3.7698 0.2344 0
M  V30 12 C -1.702 -1.3568 -0.4056 0
M  V30 13 C 0.2156 0.0 0.1582 0
M  V30 14 C 1.7318 -6.0724 -1.059 0
M  V30 15 C 3.3239 -4.9666 0.3612 0
M  V30 16 N -1.1716 -0.3336 0.5025 0
M  V30 17 C 2.8834 -6.1177 -0.2824 0
M  V30 18 C -2.049 0.8625 0.4665 0
M  V30 19 C -1.6961 1.9539 1.4946 0
M  V30 20 O -0.716 2.8382 0.9504 0
M  V30 21 C -0.1151 3.705 1.9175 0
M  V30 22 C -1.0738 4.7389 2.5197 0 CFG=2
M  V30 23 O -1.5715 5.6387 1.5089 0
M  V30 24 C -0.4055 5.6189 3.5653 0
M  V30 25 C -1.5599 6.9724 2.0361 0
M  V30 26 C -1.2639 6.8577 3.5156 0
M  V30 27 H 0.3431 -1.0441 -4.5162 0
M  V30 28 H -0.9982 -2.1421 -4.8284 0
M  V30 29 H -0.9367 -3.0751 0.6398 0
M  V30 30 H -1.3274 -3.3622 -1.0419 0
M  V30 31 H 1.1296 -1.594 1.2637 0
M  V30 32 H 2.1348 -0.9364 -0.0224 0
M  V30 33 H 0.9877 -2.8472 -6.1527 0
M  V30 34 H 1.9358 -3.0165 -4.6591 0
M  V30 35 H 0.5698 -4.0863 -4.9451 0
M  V30 36 H 0.132 -4.8814 -1.8153 0
M  V30 37 H 3.0079 -2.8989 0.749 0
M  V30 38 H -1.7658 -0.975 -1.4322 0
M  V30 39 H -2.7227 -1.6215 -0.102 0
M  V30 40 H 0.2766 0.4696 -0.831 0
M  V30 41 H 0.624 0.7127 0.8822 0
M  V30 42 H 1.387 -6.966 -1.5724 0
M  V30 43 H 4.2292 -4.9943 0.9624 0
M  V30 44 H 3.4404 -7.0452 -0.1841 0
M  V30 45 H -3.0671 0.529 0.7046 0
M  V30 46 H -2.0666 1.293 -0.5428 0
M  V30 47 H -2.6026 2.5315 1.7043 0
M  V30 48 H -1.3449 1.5057 2.4316 0
M  V30 49 H 0.3474 3.0965 2.7033 0
M  V30 50 H 0.6903 4.2258 1.388 0
M  V30 51 H -1.9508 4.2494 2.9569 0
M  V30 52 H -0.3731 5.1527 4.5539 0
M  V30 53 H 0.6201 5.8708 3.2701 0
M  V30 54 H -2.5198 7.4567 1.8362 0
M  V30 55 H -0.7729 7.5289 1.5165 0
M  V30 56 H -2.1935 6.6883 4.0718 0
M  V30 57 H -0.7778 7.7473 3.9241 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 13 16
M  V30 27 1 15 17
M  V30 28 1 25 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 21 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 25 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 59 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01464

>  <SMILES>
CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1

$$$$
DB01393
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -8.9654 -2.6352 -2.9549 0
M  V30 2 C -7.3728 -2.3541 -2.369 0
M  V30 3 C -6.4256 -1.7556 -3.1999 0
M  V30 4 C -7.0351 -2.7323 -1.071 0
M  V30 5 C -5.1292 -1.5246 -2.7281 0
M  V30 6 C -5.7404 -2.5038 -0.5975 0
M  V30 7 C -4.7856 -1.8874 -1.4185 0
M  V30 8 C -3.4194 -1.6689 -0.868 0
M  V30 9 O -2.9869 -2.4054 0.0109 0
M  V30 10 N -2.7157 -0.5951 -1.3718 0
M  V30 11 C -1.3679 -0.2991 -0.9211 0
M  V30 12 C -1.3575 0.452 0.412 0
M  V30 13 C 0.0462 0.7837 0.8531 0
M  V30 14 C 0.6182 2.0255 0.5453 0
M  V30 15 C 0.8 -0.1561 1.5698 0
M  V30 16 C 1.9246 2.319 0.9421 0
M  V30 17 C 2.105 0.1398 1.966 0
M  V30 18 C 2.6753 1.3621 1.6193 0
M  V30 19 O 3.9319 1.6611 2.0597 0
M  V30 20 C 5.0158 1.3789 1.1455 0
M  V30 21 C 6.2827 1.5541 1.9976 0
M  V30 22 C 5.0591 2.3983 -6.0E-4 0
M  V30 23 C 5.0313 -0.0538 0.5948 0
M  V30 24 O 7.2351 2.2828 1.7595 0
M  V30 25 O 6.3023 0.7838 3.1093 0
M  V30 26 H -6.6878 -1.4767 -4.2176 0
M  V30 27 H -7.7689 -3.2073 -0.4247 0
M  V30 28 H -4.3972 -1.0912 -3.4032 0
M  V30 29 H -5.4764 -2.806 0.4147 0
M  V30 30 H -3.1528 0.045 -2.0194 0
M  V30 31 H -0.8937 0.3001 -1.7064 0
M  V30 32 H -0.8115 -1.2404 -0.84 0
M  V30 33 H -1.9465 1.3745 0.3261 0
M  V30 34 H -1.8538 -0.1384 1.1927 0
M  V30 35 H 0.0464 2.7782 0.0074 0
M  V30 36 H 0.3687 -1.1205 1.8329 0
M  V30 37 H 2.3458 3.2971 0.7296 0
M  V30 38 H 2.6715 -0.5825 2.547 0
M  V30 39 H 4.998 3.4229 0.3841 0
M  V30 40 H 5.9815 2.3092 -0.5855 0
M  V30 41 H 4.2208 2.2623 -0.6916 0
M  V30 42 H 4.2026 -0.2269 -0.1003 0
M  V30 43 H 4.9381 -0.7923 1.3989 0
M  V30 44 H 5.9638 -0.2616 0.0577 0
M  V30 45 H 7.1364 1.0337 3.5576 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 6 7
M  V30 26 1 17 18
M  V30 27 1 3 26
M  V30 28 1 4 27
M  V30 29 1 5 28
M  V30 30 1 6 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 42 1 22 41
M  V30 43 1 23 42
M  V30 44 1 23 43
M  V30 45 1 23 44
M  V30 46 1 25 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01393

>  <SMILES>
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O

$$$$
DB01320
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.8811 -1.2998 0.406 0
M  V30 2 O 5.5395 -1.0423 1.7156 0
M  V30 3 O 3.3936 -1.8832 0.4354 0
M  V30 4 O 4.789 -0.0401 -0.5668 0
M  V30 5 O 5.6639 -2.3421 -0.5156 0
M  V30 6 C 2.5484 -1.427 1.4684 0
M  V30 7 N 1.526 -0.5961 0.8997 0
M  V30 8 C 1.7374 0.6654 0.4615 0
M  V30 9 C 0.2094 -0.9374 0.7622 0
M  V30 10 O 2.8039 1.2643 0.4593 0
M  V30 11 N 0.5626 1.1835 -0.0032 0
M  V30 12 O -0.2824 -2.0016 1.1223 0
M  V30 13 C -0.5517 0.2548 0.0955 0
M  V30 14 C -1.6274 0.911 0.9741 0
M  V30 15 C -1.0785 -0.1856 -1.2784 0
M  V30 16 C -1.9432 0.4567 2.2661 0
M  V30 17 C -2.328 2.0347 0.4849 0
M  V30 18 C -2.1895 -1.0491 -1.3527 0
M  V30 19 C -0.4817 0.2214 -2.486 0
M  V30 20 C -2.9198 1.0976 3.0348 0
M  V30 21 C -3.3029 2.6725 1.2547 0
M  V30 22 C -2.6923 -1.4747 -2.5836 0
M  V30 23 C -0.9868 -0.2066 -3.7167 0
M  V30 24 C -3.5977 2.2037 2.5305 0
M  V30 25 C -2.092 -1.0514 -3.7652 0
M  V30 26 H 4.2777 0.6995 -0.1622 0
M  V30 27 H 6.6071 -2.111 -0.5719 0
M  V30 28 H 3.0947 -0.8449 2.2173 0
M  V30 29 H 2.1022 -2.2972 1.9581 0
M  V30 30 H 0.4909 2.1284 -0.3505 0
M  V30 31 H -1.4487 -0.407 2.7049 0
M  V30 32 H -2.1249 2.4183 -0.5136 0
M  V30 33 H -2.673 -1.4053 -0.443 0
M  V30 34 H 0.391 0.87 -2.4949 0
M  V30 35 H -3.1533 0.7277 4.0306 0
M  V30 36 H -3.8345 3.5327 0.8556 0
M  V30 37 H -3.5499 -2.142 -2.6172 0
M  V30 38 H -0.5112 0.1153 -4.64 0
M  V30 39 H -4.3578 2.6971 3.1308 0
M  V30 40 H -2.4806 -1.3864 -4.7233 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 11 13
M  V30 26 1 21 24
M  V30 27 1 23 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 11 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 24 39
M  V30 42 1 25 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01320

>  <SMILES>
OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01674
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.1116 3.656 -1.3499 0
M  V30 2 C -1.9504 2.9852 -2.1553 0
M  V30 3 C -2.5859 1.8138 -1.7006 0
M  V30 4 C -2.1673 3.4547 -3.4507 0
M  V30 5 C -3.4281 1.1423 -2.5895 0
M  V30 6 C -2.5848 1.0813 -0.4686 0
M  V30 7 C -3.0176 2.7639 -4.3102 0
M  V30 8 N -3.9135 0.0376 -1.9297 0
M  V30 9 C -3.6631 1.5928 -3.896 0
M  V30 10 C -3.4191 -0.0059 -0.6551 0
M  V30 11 C -1.838 1.424 0.7854 0
M  V30 12 C -0.4976 0.7711 0.853 0
M  V30 13 N -0.326 -0.3938 1.5708 0
M  V30 14 C 0.7078 1.1747 0.3117 0
M  V30 15 C 0.9528 -0.716 1.4569 0
M  V30 16 O 1.0773 2.2197 -0.4196 0
M  V30 17 N 1.6154 0.2148 0.6892 0
M  V30 18 C 1.5932 -1.9176 2.1181 0 CFG=1
M  V30 19 C 3.0174 0.2259 0.3198 0
M  V30 20 N 0.9675 -2.0956 3.4432 0
M  V30 21 C 1.4415 -3.1708 1.2035 0 CFG=1
M  V30 22 C 3.8639 0.9258 1.3456 0
M  V30 23 O 2.4229 -3.1227 0.1503 0
M  V30 24 C 1.6259 -4.4973 1.9422 0
M  V30 25 O 3.6022 1.1334 2.5193 0
M  V30 26 O 5.0743 1.2786 0.8579 0
M  V30 27 H -1.665 4.3586 -3.7809 0
M  V30 28 H -3.1802 3.1357 -5.3196 0
M  V30 29 H -4.5419 -0.6435 -2.3329 0
M  V30 30 H -4.3213 1.054 -4.5709 0
M  V30 31 H -3.6891 -0.8114 0.0159 0
M  V30 32 H -1.7231 2.5113 0.8699 0
M  V30 33 H -2.4329 1.1167 1.6551 0
M  V30 34 H 0.2753 2.7443 -0.6152 0
M  V30 35 H 2.6589 -1.724 2.2843 0
M  V30 36 H 3.1097 0.7334 -0.6458 0
M  V30 37 H 3.3666 -0.8008 0.204 0
M  V30 38 H -0.0449 -2.0879 3.2764 0
M  V30 39 H 1.117 -1.2279 3.963 0
M  V30 40 H 0.4567 -3.1767 0.7209 0
M  V30 41 H 3.2367 -3.5383 0.485 0
M  V30 42 H 0.8273 -4.6716 2.6693 0
M  V30 43 H 1.627 -5.3312 1.2314 0
M  V30 44 H 2.5893 -4.5261 2.4632 0
M  V30 45 H 5.5161 1.7199 1.6146 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 7 9
M  V30 27 1 8 10
M  V30 28 1 15 17
M  V30 29 1 4 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 11 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 23 41
M  V30 44 1 24 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 47 1 26 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01674

>  <SMILES>
[H][C@@](C)(O)[C@]([H])(N)C1=NC(CC2=CNC3=CC=CC(F)=C23)=C(O)N1CC(O)=O

$$$$
DB01591
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.402 0.0 1.7701 0
M  V30 2 C 0.0198 -0.2708 0.6382 0
M  V30 3 O -0.7261 -1.3747 0.3531 0
M  V30 4 N 0.259 0.5068 -0.484 0
M  V30 5 C -1.0233 -2.228 1.4725 0 CFG=2
M  V30 6 C 0.9776 1.7773 -0.298 0 CFG=2
M  V30 7 C -0.4425 0.2402 -1.7384 0
M  V30 8 C -1.5577 -3.5685 0.9253 0 CFG=2
M  V30 9 C -2.1087 -1.6068 2.3884 0
M  V30 10 C 0.7454 2.797 -1.4128 0
M  V30 11 C 2.4694 1.5453 -0.0344 0
M  V30 12 C 0.1501 0.9234 -2.9637 0
M  V30 13 C -2.8881 -3.3151 0.1938 0
M  V30 14 C -1.8582 -4.4762 2.1271 0
M  V30 15 N -3.3098 -2.4761 2.509 0 CFG=1
M  V30 16 C 0.3532 2.3871 -2.6992 0
M  V30 17 C 0.9622 4.1639 -1.1709 0
M  V30 18 C 2.9876 1.7373 1.2585 0
M  V30 19 C 3.3516 1.1334 -1.0461 0
M  V30 20 C -3.8873 -2.6596 1.16 0
M  V30 21 C -2.8935 -3.7936 3.0366 0
M  V30 22 C 0.2002 3.3317 -3.7213 0
M  V30 23 C 0.7924 5.1014 -2.1898 0
M  V30 24 C 4.3422 1.5322 1.528 0
M  V30 25 C 4.7074 0.931 -0.7762 0
M  V30 26 C 0.4137 4.6851 -3.4636 0
M  V30 27 C 5.2022 1.1312 0.5097 0
M  V30 28 H -0.1032 -2.4223 2.0397 0
M  V30 29 H 0.5394 2.2287 0.6045 0
M  V30 30 H -0.483 -0.8399 -1.9177 0
M  V30 31 H -1.4775 0.5753 -1.5886 0
M  V30 32 H -0.8368 -4.0306 0.2428 0
M  V30 33 H -2.416 -0.6162 2.031 0
M  V30 34 H -1.69 -1.4461 3.39 0
M  V30 35 H 1.1111 0.4703 -3.229 0
M  V30 36 H -0.5267 0.7759 -3.8133 0
M  V30 37 H -3.2963 -4.2636 -0.1755 0
M  V30 38 H -2.7323 -2.6715 -0.6794 0
M  V30 39 H -2.2442 -5.4425 1.7818 0
M  V30 40 H -0.9384 -4.6755 2.6896 0
M  V30 41 H 1.2775 4.5027 -0.1859 0
M  V30 42 H 2.3292 2.0322 2.0739 0
M  V30 43 H 2.9962 0.9739 -2.0589 0
M  V30 44 H -4.2124 -1.6904 0.7614 0
M  V30 45 H -4.7972 -3.269 1.2271 0
M  V30 46 H -2.4823 -3.674 4.0467 0
M  V30 47 H -3.7726 -4.4397 3.1526 0
M  V30 48 H -0.0868 3.02 -4.7227 0
M  V30 49 H 0.9657 6.1559 -1.9913 0
M  V30 50 H 4.7218 1.6792 2.5356 0
M  V30 51 H 5.3767 0.6168 -1.5725 0
M  V30 52 H 0.29 5.4158 -4.2586 0
M  V30 53 H 6.2561 0.9705 0.7191 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 11 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 22 26
M  V30 26 2 24 27
M  V30 27 1 12 16
M  V30 28 1 15 20
M  V30 29 1 15 21
M  V30 30 1 23 26
M  V30 31 1 25 27
M  V30 32 1 5 28
M  V30 33 1 6 29
M  V30 34 1 7 30
M  V30 35 1 7 31
M  V30 36 1 8 32
M  V30 37 1 9 33
M  V30 38 1 9 34
M  V30 39 1 12 35
M  V30 40 1 12 36
M  V30 41 1 13 37
M  V30 42 1 13 38
M  V30 43 1 14 39
M  V30 44 1 14 40
M  V30 45 1 17 41
M  V30 46 1 18 42
M  V30 47 1 19 43
M  V30 48 1 20 44
M  V30 49 1 20 45
M  V30 50 1 21 46
M  V30 51 1 21 47
M  V30 52 1 22 48
M  V30 53 1 23 49
M  V30 54 1 24 50
M  V30 55 1 25 51
M  V30 56 1 26 52
M  V30 57 1 27 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 6 8 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01591

>  <SMILES>
O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1

$$$$
DB01140
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2163 -0.3242 -2.2714 0
M  V30 2 C -2.1128 -0.7222 -0.7438 0 CFG=1
M  V30 3 C -2.3814 -1.2447 -3.3257 0
M  V30 4 N -2.0976 -2.1592 -0.6001 0
M  V30 5 C -1.3512 -0.663 0.6164 0 CFG=1
M  V30 6 C -2.6729 -2.65 -2.8331 0
M  V30 7 C -2.4775 -3.0441 -1.5536 0
M  V30 8 C -1.5256 -2.2174 0.6171 0
M  V30 9 N 0.0432 -0.172 0.6123 0
M  V30 10 C -3.1749 -3.5659 -3.9213 0
M  V30 11 C -2.6471 -4.4566 -1.1299 0
M  V30 12 O -1.2085 -3.1384 1.3315 0
M  V30 13 C 0.3516 1.1729 0.634 0
M  V30 14 O -3.4727 -4.8677 -0.3349 0
M  V30 15 O -1.7532 -5.2682 -1.7225 0
M  V30 16 O -0.5179 2.0393 0.6835 0
M  V30 17 C 1.8743 1.459 0.544 0 CFG=2
M  V30 18 N 2.6498 0.2274 0.8574 0
M  V30 19 C 2.3404 2.6034 1.4235 0
M  V30 20 C 1.9534 2.7005 2.7711 0
M  V30 21 C 3.2256 3.5656 0.9072 0
M  V30 22 C 2.4276 3.7401 3.5734 0
M  V30 23 C 3.6989 4.6067 1.7106 0
M  V30 24 C 3.2941 4.6842 3.0384 0
M  V30 25 O 3.7318 5.6818 3.8581 0
M  V30 26 H -3.1226 -0.2975 -0.6907 0
M  V30 27 H -3.3172 -0.6814 -3.4105 0
M  V30 28 H -1.9267 -1.2871 -4.3212 0
M  V30 29 H -1.9306 -0.1926 1.4213 0
M  V30 30 H 0.8445 -0.7993 0.5433 0
M  V30 31 H -4.0082 -3.0926 -4.4524 0
M  V30 32 H -2.3764 -3.7681 -4.6425 0
M  V30 33 H -3.5461 -4.524 -3.5476 0
M  V30 34 H -1.9198 -6.136 -1.2997 0
M  V30 35 H 2.0552 1.7028 -0.5105 0
M  V30 36 H 3.6347 0.4394 0.6894 0
M  V30 37 H 2.5905 0.0739 1.8664 0
M  V30 38 H 1.2706 1.9745 3.2075 0
M  V30 39 H 3.5511 3.5121 -0.1298 0
M  V30 40 H 2.1174 3.8148 4.612 0
M  V30 41 H 4.3771 5.3397 1.2854 0
M  V30 42 H 4.2894 6.2855 3.341 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 5 8
M  V30 26 2 6 7
M  V30 27 1 23 24
M  V30 28 1 2 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 15 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 25 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01140

>  <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

$$$$
DB00887
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.44 -3.1221 -2.1606 0
M  V30 2 O 1.7682 -3.8226 -0.9425 0
M  V30 3 O 1.1193 -3.8399 -3.3747 0
M  V30 4 N 2.7647 -2.1731 -2.5579 0
M  V30 5 C 0.1848 -1.9153 -1.8679 0
M  V30 6 C 0.0782 -1.2506 -0.6398 0
M  V30 7 C -0.7511 -1.6724 -2.8799 0
M  V30 8 O 0.9609 -1.4926 0.3914 0
M  V30 9 C -0.9937 -0.363 -0.3842 0
M  V30 10 C -1.7936 -0.7697 -2.6569 0
M  V30 11 C 2.1529 -0.7983 0.3949 0
M  V30 12 N -1.0879 0.2574 0.8515 0
M  V30 13 C -1.91 -0.1266 -1.416 0
M  V30 14 C -2.8086 -0.4676 -3.6957 0
M  V30 15 C 3.1988 -1.4153 1.0869 0
M  V30 16 C 2.3597 0.4448 -0.2068 0
M  V30 17 C -2.1365 1.1789 1.2425 0
M  V30 18 O -3.752 0.2906 -3.5718 0
M  V30 19 O -2.587 -1.1285 -4.8443 0
M  V30 20 C 4.4522 -0.8072 1.1575 0
M  V30 21 C 3.6152 1.0531 -0.1343 0
M  V30 22 C -1.8934 1.6613 2.6731 0
M  V30 23 C 4.6604 0.4267 0.5442 0
M  V30 24 C -2.9761 2.6415 3.1224 0
M  V30 25 C -2.7365 3.1226 4.5446 0
M  V30 26 H 3.0971 -2.4057 -3.493 0
M  V30 27 H 3.4778 -2.236 -1.8294 0
M  V30 28 H -0.6721 -2.1894 -3.8343 0
M  V30 29 H -0.4018 -0.0215 1.549 0
M  V30 30 H -2.7382 0.562 -1.2647 0
M  V30 31 H 3.0363 -2.3807 1.5616 0
M  V30 32 H 1.5596 0.9625 -0.7274 0
M  V30 33 H -3.1121 0.682 1.185 0
M  V30 34 H -2.1476 2.0419 0.5665 0
M  V30 35 H -3.3213 -0.8466 -5.4296 0
M  V30 36 H 5.2625 -1.2944 1.6937 0
M  V30 37 H 3.775 2.0208 -0.6033 0
M  V30 38 H -0.9089 2.1419 2.7374 0
M  V30 39 H -1.8684 0.8004 3.3532 0
M  V30 40 H 5.635 0.9051 0.6017 0
M  V30 41 H -2.9982 3.5064 2.4493 0
M  V30 42 H -3.9599 2.1612 3.0663 0
M  V30 43 H -3.5224 3.8225 4.8455 0
M  V30 44 H -2.7408 2.2842 5.2484 0
M  V30 45 H -1.7737 3.6367 4.6279 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 10 13
M  V30 26 1 21 23
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 7 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 19 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 22 39
M  V30 41 1 23 40
M  V30 42 1 24 41
M  V30 43 1 24 42
M  V30 44 1 25 43
M  V30 45 1 25 44
M  V30 46 1 25 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00887

>  <SMILES>
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O

$$$$
DB01060
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0549 0.9737 0.5679 0
M  V30 2 C 1.7695 -0.2685 1.7533 0
M  V30 3 C 2.2566 0.6161 -0.7797 0 CFG=1
M  V30 4 C 3.1181 -0.7291 1.1563 0 CFG=1
M  V30 5 C 1.8675 0.3826 3.1372 0
M  V30 6 C 0.7769 -1.4417 1.829 0
M  V30 7 N 3.0152 -0.5282 -0.2754 0
M  V30 8 C 1.7951 -0.2938 -1.9547 0 CFG=1
M  V30 9 C 4.3253 0.0556 1.6594 0
M  V30 10 C 2.5161 -1.4187 -1.1661 0
M  V30 11 N 0.3369 -0.4989 -2.1559 0
M  V30 12 O 4.7591 1.1113 1.2262 0
M  V30 13 O 4.9119 -0.5264 2.7277 0
M  V30 14 O 2.5365 -2.6271 -1.1789 0
M  V30 15 C -0.4653 0.5072 -2.6542 0
M  V30 16 O -0.0118 1.6115 -2.9564 0
M  V30 17 C -1.9672 0.1336 -2.7748 0 CFG=2
M  V30 18 N -2.6131 0.9668 -3.8032 0
M  V30 19 C -2.6892 0.2456 -1.444 0
M  V30 20 C -2.5675 1.3878 -0.6357 0
M  V30 21 C -3.5268 -0.7976 -1.0129 0
M  V30 22 C -3.242 1.4702 0.5836 0
M  V30 23 C -4.2052 -0.7125 0.2058 0
M  V30 24 C -4.0534 0.4214 0.9956 0
M  V30 25 O -4.6944 0.5453 2.1923 0
M  V30 26 H 2.8907 1.4603 -1.0651 0
M  V30 27 H 3.3008 -1.7946 1.3417 0
M  V30 28 H 2.3094 -0.3116 3.8611 0
M  V30 29 H 0.8787 0.6607 3.522 0
M  V30 30 H 2.4794 1.2915 3.1295 0
M  V30 31 H -0.2002 -1.1221 2.211 0
M  V30 32 H 0.6117 -1.9164 0.8562 0
M  V30 33 H 1.1517 -2.2164 2.5083 0
M  V30 34 H 2.2952 -0.0792 -2.9073 0
M  V30 35 H -0.0906 -1.3772 -1.8834 0
M  V30 36 H 5.6632 0.0685 2.9404 0
M  V30 37 H -2.0106 -0.9052 -3.1252 0
M  V30 38 H -3.6175 0.9819 -3.6369 0
M  V30 39 H -2.2875 1.9272 -3.6675 0
M  V30 40 H -1.9372 2.2217 -0.9421 0
M  V30 41 H -3.6604 -1.6858 -1.6274 0
M  V30 42 H -3.1321 2.3522 1.2087 0
M  V30 43 H -4.8438 -1.533 0.5173 0
M  V30 44 H -5.2372 -0.2462 2.3384 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 4 7
M  V30 26 1 8 10
M  V30 27 1 23 24
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 6 33
M  V30 36 1 8 34
M  V30 37 1 11 35
M  V30 38 1 13 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 25 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01060

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

$$$$
DB01608
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4859 -3.9738 3.1618 0
M  V30 2 C 1.3574 -3.8643 1.6194 0
M  V30 3 C -0.3009 -2.3855 3.2721 0
M  V30 4 C 1.2285 -2.7859 0.7199 0
M  V30 5 C 2.2023 -4.956 1.3326 0
M  V30 6 C -0.2923 -1.4332 2.2328 0
M  V30 7 C -0.966 -2.1299 4.4891 0
M  V30 8 N 0.3696 -1.681 0.993 0
M  V30 9 C 2.0107 -2.8607 -0.4567 0
M  V30 10 C 2.9479 -5.0005 0.1597 0
M  V30 11 C -0.9672 -0.2194 2.501 0
M  V30 12 C -1.6252 -0.9269 4.7097 0
M  V30 13 C 0.0819 -0.7436 -0.1232 0
M  V30 14 C 2.8557 -3.9465 -0.7383 0
M  V30 15 C -1.6229 0.0323 3.7128 0
M  V30 16 C 1.0906 0.4146 -0.158 0
M  V30 17 C 3.6225 -3.9617 -1.9495 0
M  V30 18 C 0.9161 1.2959 -1.401 0
M  V30 19 N 4.2398 -3.9656 -2.9321 0
M  V30 20 N -0.4271 1.8886 -1.5206 0
M  V30 21 C -0.6283 2.4004 -2.8892 0
M  V30 22 C -0.6188 2.9866 -0.5528 0
M  V30 23 C -2.046 2.945 -3.0735 0
M  V30 24 C -2.0381 3.5506 -0.637 0
M  V30 25 C -2.3723 4.0229 -2.0462 0
M  V30 26 O -1.6281 5.2083 -2.3285 0
M  V30 27 H 2.2839 -5.7843 2.0352 0
M  V30 28 H -0.9697 -2.8783 5.2795 0
M  V30 29 H 1.9962 -2.0596 -1.19 0
M  V30 30 H 3.5945 -5.8526 -0.0371 0
M  V30 31 H -0.9994 0.5864 1.7759 0
M  V30 32 H -2.1314 -0.7427 5.653 0
M  V30 33 H -0.9471 -0.3685 -0.066 0
M  V30 34 H 0.0736 -1.2739 -1.084 0
M  V30 35 H -2.1274 0.9826 3.8683 0
M  V30 36 H 2.1144 0.0222 -0.1641 0
M  V30 37 H 1.0233 1.0166 0.7538 0
M  V30 38 H 1.6893 2.0751 -1.4107 0
M  V30 39 H 1.1116 0.6569 -2.2725 0
M  V30 40 H -0.4887 1.5871 -3.6119 0
M  V30 41 H 0.109 3.1773 -3.1303 0
M  V30 42 H -0.4736 2.6245 0.47 0
M  V30 43 H 0.1146 3.7869 -0.7168 0
M  V30 44 H -2.7649 2.1216 -2.9785 0
M  V30 45 H -2.14 3.3488 -4.0884 0
M  V30 46 H -2.1291 4.3837 0.07 0
M  V30 47 H -2.7539 2.7775 -0.3301 0
M  V30 48 H -3.434 4.2878 -2.1015 0
M  V30 49 H -1.9338 5.546 -3.1882 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 3 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 6 8
M  V30 27 1 10 14
M  V30 28 1 12 15
M  V30 29 1 24 25
M  V30 30 1 5 27
M  V30 31 1 7 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 13 34
M  V30 38 1 15 35
M  V30 39 1 16 36
M  V30 40 1 16 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 21 40
M  V30 44 1 21 41
M  V30 45 1 22 42
M  V30 46 1 22 43
M  V30 47 1 23 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 24 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01608

>  <SMILES>
OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1

$$$$
DB01116
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.9766 1.7909 0.7323 0 CHG=1 CFG=2
M  V30 2 C 1.2776 -0.0012 1.072 0 CFG=1
M  V30 3 C 0.9271 1.3864 -1.0531 0
M  V30 4 C 2.7518 2.2017 0.8614 0
M  V30 5 C 0.4502 -0.8036 0.0564 0 CFG=2
M  V30 6 C 2.7839 -0.2253 0.9296 0
M  V30 7 C 0.144 0.079 -1.1811 0 CFG=1
M  V30 8 C 3.4395 1.013 1.5121 0
M  V30 9 N -0.8738 -1.1703 0.5496 0
M  V30 10 N -1.3093 0.2016 -1.1703 0
M  V30 11 C -1.8903 -0.5419 -0.1527 0
M  V30 12 C -1.1137 -2.0192 1.702 0
M  V30 13 C -2.0821 0.8632 -2.2061 0
M  V30 14 O -3.0858 -0.651 0.0671 0
M  V30 15 C -0.3099 -3.2949 1.6669 0
M  V30 16 C -2.1464 2.3644 -2.0698 0
M  V30 17 C -0.6089 -4.2889 0.7235 0
M  V30 18 C 0.7532 -3.5004 2.5574 0
M  V30 19 C -2.4873 2.9648 -0.8487 0
M  V30 20 C -1.9114 3.1868 -3.1824 0
M  V30 21 C 0.1406 -5.4644 0.6718 0
M  V30 22 C 1.5021 -4.6771 2.5037 0
M  V30 23 C -2.5612 4.3539 -0.7351 0
M  V30 24 C -1.9885 4.5766 -3.0678 0
M  V30 25 C 1.1959 -5.6577 1.5615 0
M  V30 26 C -2.31 5.1594 -1.8437 0
M  V30 27 H 0.9807 -0.1771 2.1107 0
M  V30 28 H 0.5023 2.2291 -1.5981 0
M  V30 29 H 1.9433 1.2268 -1.4251 0
M  V30 30 H 2.8529 3.098 1.4805 0
M  V30 31 H 3.1669 2.4239 -0.1253 0
M  V30 32 H 0.9657 -1.7232 -0.2421 0
M  V30 33 H 3.0956 -1.1309 1.4606 0
M  V30 34 H 3.081 -0.3479 -0.1187 0
M  V30 35 H 0.4122 -0.4398 -2.1088 0
M  V30 36 H 3.2895 1.0378 2.5988 0
M  V30 37 H 4.5182 1.0277 1.328 0
M  V30 38 H -0.8786 -1.435 2.599 0
M  V30 39 H -2.1801 -2.265 1.7706 0
M  V30 40 H -1.6425 0.576 -3.1683 0
M  V30 41 H -3.1095 0.4801 -2.1951 0
M  V30 42 H -1.4306 -4.1444 0.0238 0
M  V30 43 H 1.0033 -2.7463 3.3004 0
M  V30 44 H -2.6902 2.3487 0.0258 0
M  V30 45 H -1.6658 2.7507 -4.1477 0
M  V30 46 H -0.1009 -6.2297 -0.061 0
M  V30 47 H 2.3224 -4.8314 3.2001 0
M  V30 48 H -2.8154 4.8038 0.221 0
M  V30 49 H -1.8006 5.2049 -3.9343 0
M  V30 50 H 1.7773 -6.5753 1.523 0
M  V30 51 H -2.3694 6.2407 -1.7531 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 2 23 26
M  V30 26 1 5 7
M  V30 27 1 6 8
M  V30 28 1 10 11
M  V30 29 1 22 25
M  V30 30 1 24 26
M  V30 31 1 2 27
M  V30 32 1 3 28
M  V30 33 1 3 29
M  V30 34 1 4 30
M  V30 35 1 4 31
M  V30 36 1 5 32
M  V30 37 1 6 33
M  V30 38 1 6 34
M  V30 39 1 7 35
M  V30 40 1 8 36
M  V30 41 1 8 37
M  V30 42 1 12 38
M  V30 43 1 12 39
M  V30 44 1 13 40
M  V30 45 1 13 41
M  V30 46 1 17 42
M  V30 47 1 18 43
M  V30 48 1 19 44
M  V30 49 1 20 45
M  V30 50 1 21 46
M  V30 51 1 22 47
M  V30 52 1 23 48
M  V30 53 1 24 49
M  V30 54 1 25 50
M  V30 55 1 26 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01116

>  <SMILES>
O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

$$$$
DB01207
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.1453 0.3209 -2.0074 0
M  V30 2 C 4.5003 -0.851 -2.2554 0
M  V30 3 F 5.0277 -1.7625 -1.3915 0
M  V30 4 F 4.9017 -1.2443 -3.4968 0
M  V30 5 C 3.0021 -0.7225 -2.1335 0
M  V30 6 C 2.3765 -0.8736 -0.887 0
M  V30 7 C 2.2147 -0.4084 -3.2547 0
M  V30 8 C 0.9905 -0.7254 -0.7783 0
M  V30 9 C 0.8303 -0.2555 -3.1371 0
M  V30 10 C 0.3374 -0.8958 0.5455 0
M  V30 11 C 0.2141 -0.4125 -1.8971 0
M  V30 12 N 0.5226 -0.0852 1.5484 0
M  V30 13 C -0.6074 -2.0349 0.7241 0
M  V30 14 O 1.3396 1.0028 1.2054 0
M  V30 15 C -1.5759 -1.9675 1.7205 0
M  V30 16 C -0.5833 -3.177 -0.0799 0
M  V30 17 C 1.116 2.0695 2.1296 0
M  V30 18 N -2.5108 -2.9269 1.9376 0
M  V30 19 C -1.5222 -4.1855 0.1333 0
M  V30 20 C -0.3209 2.5957 2.067 0
M  V30 21 C -2.4575 -4.0159 1.1418 0
M  V30 22 C -0.7497 2.9799 0.6455 0
M  V30 23 C -2.2241 3.3685 0.5676 0
M  V30 24 C -3.1551 2.2241 0.8666 0
M  V30 25 O -4.0475 2.2304 1.6984 0
M  V30 26 O -2.9555 1.1452 0.0861 0
M  V30 27 H 2.9649 -1.095 0.0026 0
M  V30 28 H 2.6827 -0.273 -4.2296 0
M  V30 29 H 0.2347 -0.0028 -4.0115 0
M  V30 30 H -0.8603 -0.2719 -1.8032 0
M  V30 31 H -1.6444 -1.1115 2.3876 0
M  V30 32 H 0.1573 -3.3049 -0.8635 0
M  V30 33 H 1.8154 2.8717 1.8719 0
M  V30 34 H 1.3619 1.7315 3.1429 0
M  V30 35 H -1.523 -5.085 -0.4727 0
M  V30 36 H -0.9968 1.8246 2.4544 0
M  V30 37 H -0.4164 3.4622 2.7318 0
M  V30 38 H -3.2085 -4.7747 1.3439 0
M  V30 39 H -0.5553 2.1566 -0.0497 0
M  V30 40 H -0.1407 3.8272 0.3078 0
M  V30 41 H -2.4358 4.1777 1.2761 0
M  V30 42 H -2.4665 3.7431 -0.433 0
M  V30 43 H -3.6207 0.5003 0.4105 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 19 21
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 9 29
M  V30 31 1 11 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 19 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 39 1 21 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 43 1 23 42
M  V30 44 1 26 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01207

>  <SMILES>
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

$$$$
DB01395
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4074 -3.5084 -5.3071 0
M  V30 2 C 0.2704 -3.0177 -4.1908 0
M  V30 3 C 1.4391 -2.8745 -3.2958 0
M  V30 4 C -1.0228 -2.4204 -3.7135 0
M  V30 5 C 1.3178 -2.4814 -2.0088 0
M  V30 6 C -1.2137 -2.8361 -2.2715 0
M  V30 7 C -0.0678 -2.3715 -1.3111 0 CFG=2
M  V30 8 C 2.5094 -1.8899 -1.3488 0 CFG=1
M  V30 9 C -0.2037 -0.872 -0.8553 0 CFG=2
M  V30 10 C -0.1926 -3.3561 -0.1176 0
M  V30 11 C 2.2757 -0.8098 -0.3162 0 CFG=2
M  V30 12 C 2.9391 -2.1181 0.0608 0
M  V30 13 C 0.8899 -0.506 0.2161 0 CFG=1
M  V30 14 C -1.6307 -0.4432 -0.4213 0
M  V30 15 C 0.7008 0.9627 0.5986 0 CFG=1
M  V30 16 C -1.7166 1.0003 0.1237 0
M  V30 17 C -0.6925 1.2398 1.2532 0 CFG=2
M  V30 18 C 1.7296 1.6502 1.4566 0 CFG=1
M  V30 19 C -0.4754 2.7048 1.7958 0 CFG=2
M  V30 20 C -1.1255 0.309 2.426 0
M  V30 21 C 1.0071 2.7521 2.1797 0 CFG=1
M  V30 22 C 1.7568 1.6903 2.9562 0
M  V30 23 O -1.2741 2.9832 2.9475 0
M  V30 24 C -0.8141 3.8388 0.8341 0
M  V30 25 C -2.354 3.7342 2.5905 0
M  V30 26 C -2.2568 4.145 1.1543 0
M  V30 27 O -3.2766 4.0098 3.3399 0
M  V30 28 H 2.3983 -2.9377 -3.7987 0
M  V30 29 H -0.9922 -1.3331 -3.8333 0
M  V30 30 H -1.8412 -2.8155 -4.3247 0
M  V30 31 H -1.263 -3.9362 -2.2628 0
M  V30 32 H -2.197 -2.513 -1.9165 0
M  V30 33 H 3.3297 -1.691 -2.0405 0
M  V30 34 H 0.013 -0.2557 -1.7436 0
M  V30 35 H -1.2286 -3.4078 0.2389 0
M  V30 36 H 0.4077 -3.0997 0.7522 0
M  V30 37 H 0.1008 -4.3701 -0.4161 0
M  V30 38 H 2.9086 0.0652 -0.4057 0
M  V30 39 H 2.4282 -2.848 0.6693 0
M  V30 40 H 4.0046 -2.0905 0.2728 0
M  V30 41 H 0.7633 -1.101 1.1233 0
M  V30 42 H -2.306 -0.4917 -1.2831 0
M  V30 43 H -2.0286 -1.1452 0.3184 0
M  V30 44 H 0.7475 1.5304 -0.346 0
M  V30 45 H -1.5479 1.6842 -0.7156 0
M  V30 46 H -2.7374 1.1886 0.4766 0
M  V30 47 H 2.6393 1.9021 0.9251 0
M  V30 48 H -2.198 0.4341 2.6246 0
M  V30 49 H -0.9685 -0.7525 2.225 0
M  V30 50 H -0.6366 0.527 3.3743 0
M  V30 51 H 1.4278 3.7494 2.2056 0
M  V30 52 H 1.2591 0.9215 3.5221 0
M  V30 53 H 2.688 1.9904 3.4309 0
M  V30 54 H -0.2202 4.7332 1.0657 0
M  V30 55 H -0.6346 3.6185 -0.2209 0
M  V30 56 H -2.9516 3.5501 0.5576 0
M  V30 57 H -2.4729 5.2099 1.0389 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 6 7
M  V30 28 1 11 12
M  V30 29 1 11 13
M  V30 30 1 16 17
M  V30 31 1 19 21
M  V30 32 1 21 22
M  V30 33 1 25 26
M  V30 34 1 3 28
M  V30 35 1 4 29
M  V30 36 1 4 30
M  V30 37 1 6 31
M  V30 38 1 6 32
M  V30 39 1 8 33
M  V30 40 1 9 34
M  V30 41 1 10 35
M  V30 42 1 10 36
M  V30 43 1 10 37
M  V30 44 1 11 38
M  V30 45 1 12 39
M  V30 46 1 12 40
M  V30 47 1 13 41
M  V30 48 1 14 42
M  V30 49 1 14 43
M  V30 50 1 15 44
M  V30 51 1 16 45
M  V30 52 1 16 46
M  V30 53 1 18 47
M  V30 54 1 20 48
M  V30 55 1 20 49
M  V30 56 1 20 50
M  V30 57 1 21 51
M  V30 58 1 22 52
M  V30 59 1 22 53
M  V30 60 1 24 54
M  V30 61 1 24 55
M  V30 62 1 26 56
M  V30 63 1 26 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 7 8 9 11 13 15 17 18 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01395

>  <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21

$$$$
DB01570
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1184 -1.9783 -1.5032 0
M  V30 2 C 2.9935 -2.4641 -1.6442 0
M  V30 3 N 1.9082 -2.0737 -0.8429 0
M  V30 4 C 2.7274 -3.5244 -2.7102 0
M  V30 5 C 0.6033 -2.5573 -1.0894 0
M  V30 6 C 2.1486 -1.0655 0.2247 0 CFG=2
M  V30 7 C 3.9925 -3.9354 -3.4466 0
M  V30 8 C -0.1919 -1.9603 -2.0712 0
M  V30 9 C 0.1291 -3.6718 -0.3916 0
M  V30 10 C 1.2799 -1.1686 1.5043 0 CFG=2
M  V30 11 C 2.1811 0.3715 -0.326 0
M  V30 12 C -1.4718 -2.4535 -2.3271 0
M  V30 13 C -1.1511 -4.163 -0.6491 0
M  V30 14 C -0.0438 -0.3978 1.3735 0
M  V30 15 C 2.0657 -0.6573 2.7268 0
M  V30 16 C 0.8209 1.0659 -0.3318 0
M  V30 17 C -1.9522 -3.5509 -1.6129 0
M  V30 18 N 0.1696 1.0078 0.9861 0
M  V30 19 C -1.1372 1.722 0.9733 0
M  V30 20 C -0.9665 3.2629 0.9397 0 CFG=2
M  V30 21 O -0.039 3.6465 1.9623 0
M  V30 22 C -2.2921 3.9713 1.1232 0
M  V30 23 C -2.7517 4.3532 2.3924 0
M  V30 24 C -3.1087 4.2245 0.0093 0
M  V30 25 C -3.9909 4.9782 2.5438 0
M  V30 26 C -4.3481 4.8494 0.162 0
M  V30 27 C -4.7887 5.2257 1.429 0
M  V30 28 H 2.0129 -3.1277 -3.4381 0
M  V30 29 H 2.2953 -4.4111 -2.2353 0
M  V30 30 H 3.1779 -1.2765 0.5474 0
M  V30 31 H 3.7651 -4.7003 -4.1955 0
M  V30 32 H 4.7352 -4.3446 -2.7539 0
M  V30 33 H 4.4452 -3.0801 -3.9589 0
M  V30 34 H 0.1819 -1.1188 -2.6475 0
M  V30 35 H 0.7533 -4.1648 0.349 0
M  V30 36 H 1.054 -2.2185 1.7189 0
M  V30 37 H 2.6034 0.3949 -1.3375 0
M  V30 38 H 2.8605 0.9661 0.2996 0
M  V30 39 H -2.0924 -1.9871 -3.0881 0
M  V30 40 H -1.5221 -5.0265 -0.1026 0
M  V30 41 H -0.5542 -0.4356 2.3449 0
M  V30 42 H -0.7133 -0.8925 0.6619 0
M  V30 43 H 2.9745 -1.2502 2.8761 0
M  V30 44 H 1.4634 -0.7463 3.6374 0
M  V30 45 H 2.3618 0.3909 2.6208 0
M  V30 46 H 0.9979 2.1084 -0.618 0
M  V30 47 H 0.1755 0.6372 -1.1044 0
M  V30 48 H -2.9489 -3.9362 -1.8146 0
M  V30 49 H -1.7729 1.3792 0.1466 0
M  V30 50 H -1.6647 1.4751 1.9051 0
M  V30 51 H -0.5278 3.5846 -0.0111 0
M  V30 52 H 0.5958 2.9029 2.0007 0
M  V30 53 H -2.137 4.1703 3.2719 0
M  V30 54 H -2.7816 3.9395 -0.9878 0
M  V30 55 H -4.3296 5.2745 3.5331 0
M  V30 56 H -4.9691 5.0453 -0.708 0
M  V30 57 H -5.7516 5.7151 1.548 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 13 17
M  V30 28 1 16 18
M  V30 29 1 26 27
M  V30 30 1 4 28
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 7 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 19 49
M  V30 52 1 19 50
M  V30 53 1 20 51
M  V30 54 1 21 52
M  V30 55 1 23 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 10 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01570

>  <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1C)C1=CC=CC=C1

$$$$
DB01244
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1573 -1.7323 -1.0233 0
M  V30 2 C -0.6472 -1.9059 0.1502 0
M  V30 3 C 0.888 -2.9143 -1.3423 0
M  V30 4 C -1.4956 -0.6433 0.4588 0 CFG=2
M  V30 5 C 1.7777 -2.6389 -2.56 0
M  V30 6 N -2.6938 -0.596 -0.4179 0
M  V30 7 C -0.598 0.6305 0.4735 0
M  V30 8 C 2.6551 -3.8509 -2.8642 0
M  V30 9 C 0.9447 -2.2619 -3.7869 0
M  V30 10 C -2.4431 -0.3485 -1.8357 0
M  V30 11 C -3.7021 0.3784 -0.0128 0
M  V30 12 N 0.4201 0.5971 1.5452 0
M  V30 13 C -3.8213 0.0022 -2.3893 0
M  V30 14 C -4.682 0.317 -1.1714 0
M  V30 15 C 0.0673 0.636 2.8858 0
M  V30 16 C 1.8246 0.611 1.1188 0
M  V30 17 C -1.0836 1.3065 3.3316 0
M  V30 18 C 0.8322 -0.0087 3.8713 0
M  V30 19 C 2.1987 1.9376 0.4883 0
M  V30 20 C -1.446 1.3438 4.6839 0
M  V30 21 C 0.478 0.0211 5.2261 0
M  V30 22 C 2.5774 2.0061 -0.8607 0
M  V30 23 C 2.1818 3.117 1.2478 0
M  V30 24 C -0.6625 0.7009 5.6333 0
M  V30 25 C 2.9303 3.228 -1.436 0
M  V30 26 C 2.535 4.3376 0.671 0
M  V30 27 C 2.9098 4.3924 -0.67 0
M  V30 28 H 0.0146 -2.116 0.9991 0
M  V30 29 H -1.3038 -2.7758 0.0214 0
M  V30 30 H 1.5092 -3.1962 -0.4839 0
M  V30 31 H 0.1874 -3.731 -1.5534 0
M  V30 32 H -1.8893 -0.8056 1.4707 0
M  V30 33 H 2.4266 -1.7839 -2.33 0
M  V30 34 H -0.1076 0.7307 -0.5014 0
M  V30 35 H -1.1959 1.541 0.5753 0
M  V30 36 H 2.0487 -4.7297 -3.1082 0
M  V30 37 H 3.2841 -4.1012 -2.0034 0
M  V30 38 H 3.3166 -3.6492 -3.7132 0
M  V30 39 H 0.2441 -3.0611 -4.0514 0
M  V30 40 H 0.3666 -1.3495 -3.6076 0
M  V30 41 H 1.5904 -2.0778 -4.6521 0
M  V30 42 H -2.0375 -1.2267 -2.3463 0
M  V30 43 H -1.7672 0.4972 -2.0016 0
M  V30 44 H -3.2997 1.3934 0.0721 0
M  V30 45 H -4.1843 0.1103 0.9323 0
M  V30 46 H -3.7614 0.8628 -3.064 0
M  V30 47 H -4.252 -0.8351 -2.9494 0
M  V30 48 H -5.4096 -0.4888 -1.0153 0
M  V30 49 H -5.2379 1.252 -1.2916 0
M  V30 50 H 2.5326 0.4306 1.9347 0
M  V30 51 H 1.9896 -0.2054 0.4055 0
M  V30 52 H -1.7169 1.8425 2.6314 0
M  V30 53 H 1.711 -0.5857 3.5989 0
M  V30 54 H -2.34 1.8814 4.9884 0
M  V30 55 H 1.0939 -0.4958 5.9569 0
M  V30 56 H 2.5911 1.1068 -1.4728 0
M  V30 57 H 1.8824 3.0837 2.2936 0
M  V30 58 H -0.9407 0.7267 6.6829 0
M  V30 59 H 3.219 3.2716 -2.4826 0
M  V30 60 H 2.5141 5.2448 1.2688 0
M  V30 61 H 3.1833 5.3435 -1.1189 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 13 14
M  V30 28 1 21 24
M  V30 29 1 26 27
M  V30 30 1 2 28
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 8 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 11 44
M  V30 47 1 11 45
M  V30 48 1 13 46
M  V30 49 1 13 47
M  V30 50 1 14 48
M  V30 51 1 14 49
M  V30 52 1 16 50
M  V30 53 1 16 51
M  V30 54 1 17 52
M  V30 55 1 18 53
M  V30 56 1 20 54
M  V30 57 1 21 55
M  V30 58 1 22 56
M  V30 59 1 23 57
M  V30 60 1 24 58
M  V30 61 1 25 59
M  V30 62 1 26 60
M  V30 63 1 27 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01244

>  <SMILES>
CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1

$$$$
DB01408
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6382 2.8097 3.0442 0
M  V30 2 C -2.4907 2.877 2.164 0
M  V30 3 O -2.6586 1.9227 1.1622 0
M  V30 4 N -3.4012 3.9214 2.0603 0
M  V30 5 C -1.7719 0.8348 1.1483 0
M  V30 6 C -3.3686 4.997 3.0328 0
M  V30 7 C -4.4137 4.0086 1.0219 0
M  V30 8 C -2.3269 -0.4393 1.1879 0
M  V30 9 C -0.3944 1.023 1.0022 0
M  V30 10 C -1.4723 -1.5324 1.0992 0
M  V30 11 C 0.4663 -0.086 0.9376 0
M  V30 12 O -2.0036 -2.8213 1.187 0
M  V30 13 C -0.0896 -1.3733 0.9923 0
M  V30 14 C 1.9542 0.1261 0.7669 0 CFG=1
M  V30 15 C -2.3142 -3.3919 -0.0437 0
M  V30 16 O 2.6839 -0.9475 1.3731 0
M  V30 17 C 2.3419 0.2381 -0.7286 0
M  V30 18 O -2.1697 -2.8273 -1.1245 0
M  V30 19 N -2.8148 -4.6823 0.0811 0
M  V30 20 N 3.8113 0.2356 -0.8917 0
M  V30 21 C -3.1876 -5.4229 -1.1086 0
M  V30 22 C -2.9819 -5.3621 1.3544 0
M  V30 23 C 4.2981 0.6583 -2.2216 0
M  V30 24 C 3.6769 -0.1604 -3.365 0
M  V30 25 C 5.8207 0.4182 -2.2194 0
M  V30 26 C 4.0501 2.1587 -2.4498 0
M  V30 27 H -2.581 4.8587 3.7777 0
M  V30 28 H -3.1955 5.941 2.5076 0
M  V30 29 H -4.3348 5.038 3.5445 0
M  V30 30 H -4.3771 3.1724 0.3212 0
M  V30 31 H -4.2642 4.9387 0.4655 0
M  V30 32 H -5.3995 4.0257 1.4963 0
M  V30 33 H -3.3979 -0.5774 1.2797 0
M  V30 34 H 0.0078 2.0316 0.9488 0
M  V30 35 H 0.5523 -2.2494 0.9462 0
M  V30 36 H 2.2489 1.0396 1.2992 0
M  V30 37 H 3.6135 -0.6609 1.32 0
M  V30 38 H 1.9289 -0.6177 -1.2765 0
M  V30 39 H 1.8866 1.1464 -1.1359 0
M  V30 40 H 4.1209 -0.7264 -0.7323 0
M  V30 41 H -3.0373 -4.8424 -2.0222 0
M  V30 42 H -2.579 -6.3302 -1.1629 0
M  V30 43 H -4.2439 -5.698 -1.0353 0
M  V30 44 H -2.6889 -4.7466 2.207 0
M  V30 45 H -2.3688 -6.2681 1.3491 0
M  V30 46 H -4.0344 -5.6387 1.4673 0
M  V30 47 H 2.6034 0.0314 -3.4689 0
M  V30 48 H 4.1434 0.0912 -4.3245 0
M  V30 49 H 3.8141 -1.236 -3.2047 0
M  V30 50 H 6.0603 -0.6418 -2.0732 0
M  V30 51 H 6.2711 0.7277 -3.1697 0
M  V30 52 H 6.3145 0.9856 -1.4214 0
M  V30 53 H 2.9857 2.3923 -2.5542 0
M  V30 54 H 4.4466 2.7581 -1.622 0
M  V30 55 H 4.5434 2.5007 -3.3673 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 11 13
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 6 29
M  V30 30 1 7 30
M  V30 31 1 7 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 13 35
M  V30 36 1 14 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 17 39
M  V30 40 1 20 40
M  V30 41 1 21 41
M  V30 42 1 21 42
M  V30 43 1 21 43
M  V30 44 1 22 44
M  V30 45 1 22 45
M  V30 46 1 22 46
M  V30 47 1 24 47
M  V30 48 1 24 48
M  V30 49 1 24 49
M  V30 50 1 25 50
M  V30 51 1 25 51
M  V30 52 1 25 52
M  V30 53 1 26 53
M  V30 54 1 26 54
M  V30 55 1 26 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01408

>  <SMILES>
CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C

$$$$
DB01518
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1902 0.2379 -2.6199 0
M  V30 2 C 0.5745 -0.8043 -2.4245 0
M  V30 3 O -0.011 -1.539 -3.4153 0
M  V30 4 C 0.4093 -1.4864 -1.0463 0
M  V30 5 C 0.1542 -0.9981 -4.7308 0
M  V30 6 C 1.4518 -2.6246 -0.9484 0
M  V30 7 C -1.057 -1.962 -0.8745 0
M  V30 8 C 0.6743 -0.4508 0.0776 0
M  V30 9 C -0.5457 -1.9194 -5.7103 0
M  V30 10 C 1.0969 -3.9732 -0.7775 0
M  V30 11 C 2.8255 -2.3235 -1.054 0
M  V30 12 C -2.0483 -0.7987 -0.8373 0
M  V30 13 C -0.3827 0.6581 0.1405 0
M  V30 14 C 2.0715 -4.9739 -0.7033 0
M  V30 15 C 3.798 -3.3235 -0.9804 0
M  V30 16 N -1.7391 0.1119 0.2699 0
M  V30 17 C 3.4205 -4.6496 -0.8031 0
M  V30 18 C -2.7599 1.1844 0.3366 0
M  V30 19 C -2.6197 2.1491 1.5301 0
M  V30 20 O -1.7711 3.2462 1.1761 0
M  V30 21 C -1.5988 4.1733 2.2483 0
M  V30 22 C -0.513 3.7303 3.196 0
M  V30 23 C -0.7873 3.5178 4.5538 0
M  V30 24 C 0.7945 3.534 2.729 0
M  V30 25 C 0.2258 3.1118 5.4245 0
M  V30 26 C 1.8056 3.1269 3.6 0
M  V30 27 C 1.5208 2.9163 4.9476 0
M  V30 28 H 1.2207 -0.9393 -4.9752 0
M  V30 29 H -0.2927 0.0011 -4.7787 0
M  V30 30 H -1.1605 -2.5235 0.0648 0
M  V30 31 H -1.3541 -2.6493 -1.6764 0
M  V30 32 H 0.702 -0.9656 1.0489 0
M  V30 33 H 1.6551 0.0272 -0.0385 0
M  V30 34 H -0.4479 -1.5475 -6.734 0
M  V30 35 H -0.1244 -2.9287 -5.6585 0
M  V30 36 H -1.6095 -2.0056 -5.4651 0
M  V30 37 H 0.0586 -4.2831 -0.6992 0
M  V30 38 H 3.1584 -1.297 -1.2033 0
M  V30 39 H -2.0575 -0.2686 -1.7981 0
M  V30 40 H -3.0512 -1.2209 -0.6963 0
M  V30 41 H -0.3062 1.3115 -0.7367 0
M  V30 42 H -0.1397 1.2655 1.0171 0
M  V30 43 H 1.7723 -6.0102 -0.5679 0
M  V30 44 H 4.8499 -3.0631 -1.064 0
M  V30 45 H 4.1752 -5.429 -0.7453 0
M  V30 46 H -3.7369 0.6961 0.4437 0
M  V30 47 H -2.7741 1.7554 -0.6007 0
M  V30 48 H -3.6117 2.5491 1.7722 0
M  V30 49 H -2.2367 1.6244 2.4128 0
M  V30 50 H -2.5509 4.3478 2.7642 0
M  V30 51 H -1.3001 5.1321 1.809 0
M  V30 52 H -1.7922 3.6631 4.9429 0
M  V30 53 H 1.0229 3.6889 1.6763 0
M  V30 54 H 0.0044 2.9456 6.4755 0
M  V30 55 H 2.8137 2.9715 3.2253 0
M  V30 56 H 2.3079 2.5974 5.6257 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 13 16
M  V30 28 1 15 17
M  V30 29 1 26 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 21 50
M  V30 53 1 21 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 25 54
M  V30 57 1 26 55
M  V30 58 1 27 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01518

>  <SMILES>
CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1

$$$$
DB01496
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.5025 2.8716 -1.8043 0
M  V30 2 C -4.1916 2.5019 -0.8533 0
M  V30 3 N -3.1401 3.3571 -0.7304 0
M  V30 4 N -4.1503 1.3601 -0.1143 0
M  V30 5 C -2.0294 3.1442 0.0475 0
M  V30 6 C -3.1281 0.9984 0.7274 0
M  V30 7 O -1.2588 4.0687 0.2887 0
M  V30 8 C -1.8183 1.7161 0.4905 0
M  V30 9 O -3.3049 0.1228 1.5691 0
M  V30 10 C -0.8859 1.634 1.7026 0
M  V30 11 C -0.203 0.314 1.7862 0
M  V30 12 O 0.697 0.0434 0.8013 0
M  V30 13 C -0.2806 -0.7476 2.6597 0
M  V30 14 C 1.1806 -1.2103 1.0222 0
M  V30 15 C 0.6188 -1.7274 2.1723 0
M  V30 16 C 2.1645 -1.6945 0.0619 0
M  V30 17 C 2.0485 -1.4863 -1.3288 0
M  V30 18 C 3.2758 -2.4045 0.5544 0
M  V30 19 C 3.0667 -1.9706 -2.1784 0
M  V30 20 C 0.8716 -0.7676 -1.9491 0
M  V30 21 C 4.2668 -2.8844 -0.3026 0
M  V30 22 C 4.1642 -2.6638 -1.6698 0
M  V30 23 F 0.7855 -0.9742 -3.2999 0
M  V30 24 F -0.3424 -1.1597 -1.4677 0
M  V30 25 F 0.9231 0.5869 -1.8091 0
M  V30 26 H -3.2174 4.2712 -1.1592 0
M  V30 27 H -4.9845 0.7875 -0.0772 0
M  V30 28 H -1.3535 1.217 -0.3719 0
M  V30 29 H -1.4439 1.821 2.6289 0
M  V30 30 H -0.1042 2.402 1.6559 0
M  V30 31 H -0.9204 -0.812 3.5292 0
M  V30 32 H 0.8166 -2.7012 2.5974 0
M  V30 33 H 3.3879 -2.5745 1.6241 0
M  V30 34 H 3.002 -1.8121 -3.2549 0
M  V30 35 H 5.1207 -3.423 0.1008 0
M  V30 36 H 4.9363 -3.0313 -2.3414 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 6 8
M  V30 26 2 14 15
M  V30 27 1 21 22
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01496

>  <SMILES>
FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1

$$$$
DB01587
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.3835 4.4814 -1.8722 0
M  V30 2 C -0.5637 3.4945 -0.7267 0
M  V30 3 C -0.6199 2.1045 -0.8388 0
M  V30 4 C 0.1488 4.082 0.3026 0
M  V30 5 C 0.046 1.2436 0.0739 0
M  V30 6 C 0.7969 3.2685 1.2279 0
M  V30 7 C 0.7442 1.8606 1.1388 0
M  V30 8 C -0.0894 -0.2954 -0.0695 0 CFG=2
M  V30 9 N 1.4502 1.1322 2.133 0
M  V30 10 O -1.1481 -0.6274 0.8668 0
M  V30 11 N 1.1182 -1.0405 0.2937 0
M  V30 12 C -0.5056 -0.7122 -1.5184 0
M  V30 13 C 2.4274 0.1865 1.8288 0
M  V30 14 C 1.2978 1.5233 3.5266 0
M  V30 15 C -1.2846 -1.9678 1.1714 0
M  V30 16 C 1.0386 -2.3717 0.6228 0
M  V30 17 C 2.4051 -0.3717 0.4131 0
M  V30 18 C -1.8564 -0.9196 -1.869 0
M  V30 19 C 0.4609 -0.8504 -2.5355 0
M  V30 20 O 3.2694 -0.1796 2.6509 0
M  V30 21 C -0.3013 -2.8554 0.988 0
M  V30 22 C -2.6298 -2.3433 1.7059 0
M  V30 23 O 1.997 -3.1311 0.7056 0
M  V30 24 C -2.2202 -1.2685 -3.1718 0
M  V30 25 C 0.0939 -1.2006 -3.8373 0
M  V30 26 C -1.2449 -1.411 -4.1539 0
M  V30 27 H -1.2064 1.7033 -1.6623 0
M  V30 28 H 0.2053 5.1632 0.3949 0
M  V30 29 H 1.3637 3.7524 2.0212 0
M  V30 30 H 2.0466 2.2829 3.772 0
M  V30 31 H 0.2893 1.9066 3.7112 0
M  V30 32 H 1.4619 0.6581 4.1775 0
M  V30 33 H 2.5344 0.4068 -0.3431 0
M  V30 34 H 3.2271 -1.0875 0.3101 0
M  V30 35 H -2.6458 -0.7975 -1.1301 0
M  V30 36 H 1.5162 -0.6929 -2.3263 0
M  V30 37 H -0.3942 -3.9085 1.219 0
M  V30 38 H -2.7001 -3.4131 1.928 0
M  V30 39 H -3.4103 -2.0988 0.9785 0
M  V30 40 H -2.8349 -1.7934 2.63 0
M  V30 41 H -3.2671 -1.4263 -3.4196 0
M  V30 42 H 0.8564 -1.3109 -4.6046 0
M  V30 43 H -1.528 -1.6843 -5.1672 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 13 17
M  V30 28 1 16 21
M  V30 29 1 25 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 14 30
M  V30 34 1 14 31
M  V30 35 1 14 32
M  V30 36 1 17 33
M  V30 37 1 17 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 21 37
M  V30 41 1 22 38
M  V30 42 1 22 39
M  V30 43 1 22 40
M  V30 44 1 24 41
M  V30 45 1 25 42
M  V30 46 1 26 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01587

>  <SMILES>
CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1

$$$$
DB01452
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8918 -3.246 2.5962 0
M  V30 2 C -1.9562 -2.6494 2.6958 0
M  V30 3 O -2.1624 -1.2763 2.6561 0
M  V30 4 C -3.2765 -3.323 2.9287 0
M  V30 5 C -1.0111 -0.5844 2.3052 0
M  V30 6 C -0.6024 -0.5064 0.9919 0
M  V30 7 C -0.306 0.1297 3.2804 0
M  V30 8 O -1.2345 -1.0222 -0.1062 0
M  V30 9 C 0.5326 0.1979 0.6669 0
M  V30 10 C 0.8085 0.9128 2.9182 0
M  V30 11 C -0.5954 -0.3385 -1.2472 0 CFG=2
M  V30 12 C 1.233 0.9621 1.587 0
M  V30 13 C 0.819 0.0903 -0.7953 0 CFG=1
M  V30 14 C -1.4888 0.8262 -1.784 0 CFG=1
M  V30 15 C 2.3263 1.8724 1.0876 0
M  V30 16 C 1.35 1.4405 -1.2917 0 CFG=2
M  V30 17 C 1.8793 -1.0008 -1.0475 0
M  V30 18 O -2.8435 0.7278 -1.3113 0
M  V30 19 C -1.0032 2.2198 -1.4618 0
M  V30 20 C 2.6316 1.7464 -0.4489 0 CFG=2
M  V30 21 C 0.2894 2.5151 -1.2533 0
M  V30 22 C 3.2438 -0.6475 -0.4346 0
M  V30 23 C -3.5769 -0.2653 -1.8809 0
M  V30 24 N 3.6962 0.7308 -0.6826 0
M  V30 25 O -3.2034 -0.9917 -2.7912 0
M  V30 26 C -4.9252 -0.3412 -1.2334 0
M  V30 27 C 4.3248 0.8618 -1.9962 0
M  V30 28 H -3.6629 -3.0498 3.9137 0
M  V30 29 H -3.9823 -3.0371 2.1444 0
M  V30 30 H -3.1411 -4.4077 2.891 0
M  V30 31 H -0.6316 0.1026 4.3163 0
M  V30 32 H 1.3237 1.4938 3.6798 0
M  V30 33 H -0.5271 -1.0927 -2.0418 0
M  V30 34 H -1.4944 0.784 -2.8829 0
M  V30 35 H 2.0044 2.9046 1.2805 0
M  V30 36 H 3.2408 1.7119 1.6721 0
M  V30 37 H 1.6337 1.3588 -2.3495 0
M  V30 38 H 1.5545 -1.9688 -0.644 0
M  V30 39 H 1.9974 -1.1398 -2.1301 0
M  V30 40 H -1.742 3.0173 -1.463 0
M  V30 41 H 3.0389 2.7209 -0.7525 0
M  V30 42 H 0.5914 3.546 -1.0872 0
M  V30 43 H 3.2054 -0.8086 0.6497 0
M  V30 44 H 3.9952 -1.3664 -0.786 0
M  V30 45 H -4.8121 -0.5603 -0.1685 0
M  V30 46 H -5.4602 0.6006 -1.3786 0
M  V30 47 H -5.504 -1.1464 -1.6948 0
M  V30 48 H 5.2046 0.2115 -2.0603 0
M  V30 49 H 4.6872 1.8839 -2.1527 0
M  V30 50 H 3.656 0.6028 -2.8226 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 10 12
M  V30 28 1 11 13
M  V30 29 1 16 20
M  V30 30 2 19 21
M  V30 31 1 22 24
M  V30 32 1 4 28
M  V30 33 1 4 29
M  V30 34 1 4 30
M  V30 35 1 7 31
M  V30 36 1 10 32
M  V30 37 1 11 33
M  V30 38 1 14 34
M  V30 39 1 15 35
M  V30 40 1 15 36
M  V30 41 1 16 37
M  V30 42 1 17 38
M  V30 43 1 17 39
M  V30 44 1 19 40
M  V30 45 1 20 41
M  V30 46 1 21 42
M  V30 47 1 22 43
M  V30 48 1 22 44
M  V30 49 1 26 45
M  V30 50 1 26 46
M  V30 51 1 26 47
M  V30 52 1 27 48
M  V30 53 1 27 49
M  V30 54 1 27 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 13 14 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01452

>  <SMILES>
[H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5

$$$$
DB01157
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3011 2.4357 3.6947 0
M  V30 2 C 2.7677 1.9689 2.5135 0
M  V30 3 C 2.3404 2.3042 4.7408 0
M  V30 4 C 2.971 0.6311 2.1479 0
M  V30 5 C 2.1028 2.8567 1.658 0
M  V30 6 O 3.6584 -0.1449 3.0467 0
M  V30 7 C 2.455 0.1748 0.9284 0
M  V30 8 O 1.985 4.1507 2.0961 0
M  V30 9 C 1.6014 2.3713 0.4459 0
M  V30 10 C 4.0861 -1.4272 2.6108 0
M  V30 11 C 1.7523 1.0257 0.0649 0
M  V30 12 C 1.4381 5.1007 1.193 0
M  V30 13 N 1.2326 0.6303 -1.155 0
M  V30 14 C 1.1271 -0.7253 -1.657 0
M  V30 15 C -0.2735 -1.2582 -1.426 0
M  V30 16 C -1.3436 -1.0921 -2.341 0
M  V30 17 C -0.5233 -1.9204 -0.2205 0
M  V30 18 C -2.6385 -1.6913 -2.0608 0
M  V30 19 C -1.1349 -0.2896 -3.604 0
M  V30 20 C -1.7876 -2.4278 0.0656 0
M  V30 21 C -3.7963 -1.7369 -2.8731 0
M  V30 22 C -2.8384 -2.328 -0.8268 0
M  V30 23 N -4.9752 -2.2448 -2.4808 0
M  V30 24 N -3.8331 -1.264 -4.1761 0
M  V30 25 N -3.9975 -2.8627 -0.4353 0
M  V30 26 C -5.0267 -2.784 -1.2698 0
M  V30 27 N -6.2165 -3.306 -0.8567 0
M  V30 28 H 1.4459 2.9041 4.5407 0
M  V30 29 H 2.7967 2.6778 5.6624 0
M  V30 30 H 2.0651 1.2562 4.9018 0
M  V30 31 H 2.601 -0.8585 0.6475 0
M  V30 32 H 1.071 3.034 -0.2295 0
M  V30 33 H 3.2317 -2.0962 2.4667 0
M  V30 34 H 4.7135 -1.8559 3.3982 0
M  V30 35 H 4.6935 -1.3585 1.7022 0
M  V30 36 H 2.0244 5.1555 0.2698 0
M  V30 37 H 1.4827 6.0829 1.6733 0
M  V30 38 H 0.3862 4.8821 0.9825 0
M  V30 39 H 0.6881 1.3189 -1.6607 0
M  V30 40 H 1.3588 -0.7325 -2.7278 0
M  V30 41 H 1.8703 -1.4057 -1.228 0
M  V30 42 H 0.2637 -2.0327 0.5221 0
M  V30 43 H -0.9789 -0.958 -4.4554 0
M  V30 44 H -1.9839 0.3749 -3.7891 0
M  V30 45 H -0.2762 0.3828 -3.5435 0
M  V30 46 H -1.9533 -2.9228 1.0207 0
M  V30 47 H -4.7642 -1.3477 -4.569 0
M  V30 48 H -3.0787 -1.548 -4.7822 0
M  V30 49 H -6.2615 -3.7009 0.0656 0
M  V30 50 H -7.0041 -3.2344 -1.4751 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 20 22
M  V30 29 1 25 26
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 20 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01157

>  <SMILES>
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC

$$$$
DB01166
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.7103 0.0796 3.9084 0
M  V30 2 C -7.6072 0.078 3.3674 0
M  V30 3 N -7.4096 -0.5534 2.168 0
M  V30 4 C -6.3827 0.6758 4.0214 0
M  V30 5 C -6.1934 -0.5591 1.4802 0
M  V30 6 C -5.4366 1.2809 2.9957 0
M  V30 7 C -5.1752 0.316 1.872 0
M  V30 8 C -6.0134 -1.4152 0.3985 0
M  V30 9 C -3.9655 0.334 1.1624 0
M  V30 10 C -4.8003 -1.4014 -0.2922 0
M  V30 11 C -3.7721 -0.5312 0.0833 0
M  V30 12 O -2.6441 -0.6208 -0.6848 0
M  V30 13 C -1.5493 0.2274 -0.3367 0
M  V30 14 C -0.416 -0.0575 -1.3212 0
M  V30 15 C 0.8136 0.8265 -1.1146 0
M  V30 16 C 1.5558 0.5301 0.1902 0
M  V30 17 C 2.7658 1.3812 0.3302 0
M  V30 18 N 2.845 2.5201 0.9889 0
M  V30 19 N 4.0016 1.1215 -0.2044 0
M  V30 20 N 4.1388 2.9542 0.8578 0
M  V30 21 N 4.8521 2.1068 0.1327 0
M  V30 22 C 4.4462 0.0068 -1.0221 0
M  V30 23 C 4.9432 0.4709 -2.4 0
M  V30 24 C 5.5077 -0.8372 -0.301 0
M  V30 25 C 5.4037 -0.7089 -3.2529 0
M  V30 26 C 5.9676 -2.0107 -1.1631 0
M  V30 27 C 6.456 -1.547 -2.5325 0
M  V30 28 H -8.2162 -1.0247 1.7791 0
M  V30 29 H -6.6971 1.4432 4.7367 0
M  V30 30 H -5.8841 -0.1256 4.5799 0
M  V30 31 H -5.8733 2.1933 2.571 0
M  V30 32 H -4.4992 1.5575 3.4915 0
M  V30 33 H -6.7983 -2.0968 0.0849 0
M  V30 34 H -3.1968 1.0361 1.4686 0
M  V30 35 H -4.6548 -2.0724 -1.1355 0
M  V30 36 H -1.2233 0.0048 0.685 0
M  V30 37 H -1.847 1.2795 -0.4184 0
M  V30 38 H -0.1359 -1.1168 -1.2645 0
M  V30 39 H -0.793 0.0911 -2.3413 0
M  V30 40 H 0.5177 1.883 -1.1476 0
M  V30 41 H 1.4921 0.6717 -1.9632 0
M  V30 42 H 0.9008 0.7295 1.0461 0
M  V30 43 H 1.8236 -0.5307 0.248 0
M  V30 44 H 3.5702 -0.6314 -1.1874 0
M  V30 45 H 5.7763 1.1768 -2.2874 0
M  V30 46 H 4.1457 1.0117 -2.9245 0
M  V30 47 H 5.1063 -1.216 0.647 0
M  V30 48 H 6.3774 -0.218 -0.0456 0
M  V30 49 H 4.5406 -1.3393 -3.4995 0
M  V30 50 H 5.8115 -0.3408 -4.201 0
M  V30 51 H 6.7699 -2.5524 -0.6496 0
M  V30 52 H 5.1373 -2.716 -1.2913 0
M  V30 53 H 6.7157 -2.4177 -3.1449 0
M  V30 54 H 7.3724 -0.9563 -2.4117 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 6 7
M  V30 28 1 10 11
M  V30 29 2 20 21
M  V30 30 1 26 27
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 4 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 22 44
M  V30 48 1 23 45
M  V30 49 1 23 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 27 53
M  V30 57 1 27 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01166

>  <SMILES>
O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2

$$$$
DB00957
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.7939 -1.0442 0.4818 0
M  V30 2 C -5.1081 -1.772 -0.2199 0
M  V30 3 O -3.7787 -1.6388 -0.4672 0
M  V30 4 C -5.6307 -2.9818 -0.9336 0
M  V30 5 C -3.072 -0.5114 0.0797 0 CFG=2
M  V30 6 C -3.5499 0.7275 -0.5876 0
M  V30 7 C -1.5142 -0.7205 -0.0932 0 CFG=2
M  V30 8 C -3.2155 -0.3969 1.6279 0
M  V30 9 C -3.9564 1.7243 -1.1218 0
M  V30 10 C -0.9977 0.3114 0.9512 0 CFG=1
M  V30 11 C -0.8974 -0.3224 -1.4501 0
M  V30 12 C -1.1138 -2.2045 0.2772 0
M  V30 13 C -1.8444 0.0284 2.1858 0
M  V30 14 C 0.5281 0.3288 1.1036 0 CFG=1
M  V30 15 C 0.6404 -0.2875 -1.3876 0
M  V30 16 C -1.2586 -3.2541 -0.8253 0
M  V30 17 C 1.1786 0.6441 -0.2737 0 CFG=2
M  V30 18 C 0.9885 1.3633 2.1398 0
M  V30 19 C 2.7351 0.627 -0.1756 0 CFG=2
M  V30 20 C 2.5053 1.3344 2.2923 0
M  V30 21 C 3.2211 1.4992 0.9743 0
M  V30 22 C 3.3638 1.0539 -1.5177 0
M  V30 23 C 4.2548 2.3525 0.8755 0
M  V30 24 C 4.8495 1.359 -1.4074 0
M  V30 25 C 5.0918 2.4153 -0.3498 0
M  V30 26 N 6.0218 3.3261 -0.4053 0
M  V30 27 O 6.7744 3.234 -1.5796 0
M  V30 28 H -5.4585 -2.8816 -2.0082 0
M  V30 29 H -5.1415 -3.8794 -0.5471 0
M  V30 30 H -6.7074 -3.0677 -0.7616 0
M  V30 31 H -3.5108 -1.3518 2.0788 0
M  V30 32 H -3.9788 0.3362 1.9157 0
M  V30 33 H -4.3269 2.6063 -1.5911 0
M  V30 34 H -1.2748 1.3233 0.6148 0
M  V30 35 H -1.2294 -0.9927 -2.2499 0
M  V30 36 H -1.2277 0.6794 -1.7494 0
M  V30 37 H -1.6966 -2.55 1.1388 0
M  V30 38 H -0.0711 -2.2525 0.6028 0
M  V30 39 H -1.9367 0.9108 2.8276 0
M  V30 40 H -1.4144 -0.777 2.7917 0
M  V30 41 H 0.8783 -0.6495 1.4511 0
M  V30 42 H 0.9978 0.0541 -2.3654 0
M  V30 43 H 1.0404 -1.2977 -1.248 0
M  V30 44 H -1.0566 -4.248 -0.4111 0
M  V30 45 H -2.2578 -3.2799 -1.2623 0
M  V30 46 H -0.5366 -3.0934 -1.6309 0
M  V30 47 H 0.8766 1.6667 -0.5498 0
M  V30 48 H 0.6624 2.3688 1.8444 0
M  V30 49 H 0.5346 1.1538 3.1152 0
M  V30 50 H 3.0581 -0.4006 0.0422 0
M  V30 51 H 2.804 2.1097 3.0084 0
M  V30 52 H 2.8057 0.3733 2.7291 0
M  V30 53 H 2.8488 1.9455 -1.9007 0
M  V30 54 H 3.229 0.2623 -2.2635 0
M  V30 55 H 4.5773 2.9798 1.6998 0
M  V30 56 H 5.2073 1.6934 -2.3855 0
M  V30 57 H 5.4143 0.4615 -1.1308 0
M  V30 58 H 7.4095 3.967 -1.4772 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 3 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 10 13
M  V30 28 1 15 17
M  V30 29 1 20 21
M  V30 30 1 24 25
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 4 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 19 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 24 57
M  V30 61 1 27 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 7 10 14 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00957

>  <SMILES>
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O

$$$$
DB00896
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1323 -1.3644 -6.1914 0
M  V30 2 C -2.2378 -1.1624 -5.38 0
M  V30 3 C -1.9446 0.1974 -4.8831 0
M  V30 4 C -1.4159 -2.2663 -4.8512 0
M  V30 5 C -0.9628 0.4328 -3.9945 0
M  V30 6 C -0.4366 -2.0333 -3.9675 0
M  V30 7 C -0.0535 -0.6636 -3.4192 0 CFG=2
M  V30 8 C -0.7328 1.8235 -3.4626 0
M  V30 9 C -0.2285 -0.6342 -1.8516 0 CFG=1
M  V30 10 C 1.3887 -0.3913 -3.9022 0
M  V30 11 C -0.8892 1.8397 -1.9466 0
M  V30 12 C 0.5345 -1.7366 -1.0591 0 CFG=1
M  V30 13 C 0.0024 0.7936 -1.249 0 CFG=1
M  V30 14 O 1.9105 -1.8157 -1.3954 0
M  V30 15 C 0.3582 -1.6403 0.4732 0
M  V30 16 C -0.2998 0.753 0.2605 0 CFG=1
M  V30 17 C 0.5826 -0.2289 1.0631 0 CFG=1
M  V30 18 C -0.2018 2.0494 1.0531 0
M  V30 19 C 0.0352 0.0297 2.537 0 CFG=2
M  V30 20 C 2.0944 0.1524 0.9941 0
M  V30 21 C -0.1138 1.6035 2.5374 0 CFG=2
M  V30 22 C 1.0134 -0.5037 3.6173 0
M  V30 23 C -1.2966 -0.6952 2.8382 0
M  V30 24 C -1.2822 2.1792 3.3383 0
M  V30 25 O 1.6836 -1.5189 3.4121 0
M  V30 26 C 1.0465 0.1839 4.9765 0
M  V30 27 C 1.9623 -0.5226 5.9636 0
M  V30 28 H -2.5863 0.9795 -5.2727 0
M  V30 29 H -1.6403 -3.2581 -5.2242 0
M  V30 30 H 0.1574 -2.8833 -3.635 0
M  V30 31 H 0.2677 2.171 -3.7438 0
M  V30 32 H -1.439 2.5401 -3.8997 0
M  V30 33 H -1.294 -0.8559 -1.6652 0
M  V30 34 H 2.0494 -1.2516 -3.7517 0
M  V30 35 H 1.8474 0.4642 -3.3976 0
M  V30 36 H 1.4103 -0.1778 -4.9792 0
M  V30 37 H -1.942 1.6595 -1.6905 0
M  V30 38 H -0.6445 2.844 -1.581 0
M  V30 39 H 0.1183 -2.7097 -1.3449 0
M  V30 40 H 1.0403 1.0965 -1.4138 0
M  V30 41 H 2.3217 -0.946 -1.288 0
M  V30 42 H -0.6673 -1.9655 0.6808 0
M  V30 43 H 1.0233 -2.3597 0.965 0
M  V30 44 H -1.3479 0.4285 0.3379 0
M  V30 45 H -1.061 2.7014 0.8615 0
M  V30 46 H 0.6988 2.6109 0.7772 0
M  V30 47 H 2.3582 0.9573 1.6879 0
M  V30 48 H 2.4109 0.5037 0.0121 0
M  V30 49 H 2.7295 -0.703 1.2483 0
M  V30 50 H 0.7968 2.0591 2.9453 0
M  V30 51 H -1.1666 -1.7836 2.8316 0
M  V30 52 H -2.0887 -0.447 2.1269 0
M  V30 53 H -1.6699 -0.4505 3.839 0
M  V30 54 H -1.255 3.2745 3.3113 0
M  V30 55 H -1.2379 1.8794 4.3885 0
M  V30 56 H -2.249 1.8686 2.9293 0
M  V30 57 H 0.0331 0.1973 5.3872 0
M  V30 58 H 1.3981 1.2111 4.8522 0
M  V30 59 H 1.9574 -0.0026 6.9266 0
M  V30 60 H 2.9929 -0.549 5.5945 0
M  V30 61 H 1.6383 -1.5551 6.1314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 1 11 13
M  V30 29 1 16 17
M  V30 30 1 19 21
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 18 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 23 52
M  V30 56 1 23 53
M  V30 57 1 24 54
M  V30 58 1 24 55
M  V30 59 1 24 56
M  V30 60 1 26 57
M  V30 61 1 26 58
M  V30 62 1 27 59
M  V30 63 1 27 60
M  V30 64 1 27 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 9 12 13 16 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00896

>  <SMILES>
[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01489
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.6111 -2.5788 3.305 0
M  V30 2 C -1.1432 -1.1159 2.5323 0
M  V30 3 C -1.1907 -1.0197 1.1453 0
M  V30 4 C -0.7109 -0.0382 3.298 0
M  V30 5 C -0.8074 0.1747 0.5132 0
M  V30 6 C -0.3103 1.1441 2.6699 0
M  V30 7 C -0.865 0.2282 -0.9732 0
M  V30 8 C -0.3458 1.2653 1.2706 0
M  V30 9 N 0.1005 0.6496 -1.7175 0
M  V30 10 C -2.1084 -0.2446 -1.6601 0
M  V30 11 N 0.1109 2.4711 0.673 0
M  V30 12 C 1.3396 1.1481 -1.0953 0 CFG=1
M  V30 13 C -1.9964 -0.876 -2.9048 0
M  V30 14 C -3.3746 -0.0442 -1.0952 0
M  V30 15 C 0.9975 2.4998 -0.4118 0
M  V30 16 C -0.2769 3.7383 1.2722 0
M  V30 17 O 2.0118 0.2967 -0.1626 0
M  V30 18 C -3.1392 -1.3272 -3.567 0
M  V30 19 C -4.5153 -0.4975 -1.7616 0
M  V30 20 O 1.4898 3.5604 -0.8142 0
M  V30 21 C 2.8118 -0.6505 -0.7062 0
M  V30 22 C -4.3966 -1.1411 -2.9935 0
M  V30 23 O 3.0159 -0.7724 -1.9075 0
M  V30 24 N 3.3734 -1.4761 0.2553 0
M  V30 25 C 3.1272 -1.3411 1.6809 0
M  V30 26 C 4.2273 -2.5734 -0.1578 0
M  V30 27 H -1.5109 -1.8774 0.5579 0
M  V30 28 H -0.6682 -0.1136 4.3821 0
M  V30 29 H 0.0569 1.959 3.2898 0
M  V30 30 H 2.0319 1.4121 -1.906 0
M  V30 31 H -1.0188 -1.0187 -3.3617 0
M  V30 32 H -3.4932 0.477 -0.1494 0
M  V30 33 H 0.4589 4.0108 2.0351 0
M  V30 34 H -1.2744 3.6639 1.7173 0
M  V30 35 H -0.2994 4.5302 0.517 0
M  V30 36 H -3.0466 -1.8182 -4.5325 0
M  V30 37 H -5.4989 -0.341 -1.3252 0
M  V30 38 H -5.2861 -1.4894 -3.5132 0
M  V30 39 H 2.5561 -0.4446 1.9295 0
M  V30 40 H 2.5704 -2.2192 2.0217 0
M  V30 41 H 4.0881 -1.2966 2.2021 0
M  V30 42 H 4.3627 -2.608 -1.2417 0
M  V30 43 H 3.7745 -3.5135 0.1711 0
M  V30 44 H 5.2062 -2.4561 0.3164 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 6 8
M  V30 27 1 12 15
M  V30 28 1 19 22
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 22 38
M  V30 41 1 25 39
M  V30 42 1 25 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 45 1 26 43
M  V30 46 1 26 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01489

>  <SMILES>
CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O

$$$$
DB01216
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8339 -6.7905 -2.9515 0
M  V30 2 C 1.4838 -5.7135 -2.4887 0
M  V30 3 N 0.8673 -4.7522 -3.2412 0
M  V30 4 C 1.7098 -5.373 -1.0602 0
M  V30 5 C 0.2362 -3.6022 -2.6255 0 CFG=1
M  V30 6 C 1.5698 -4.1146 -0.6068 0
M  V30 7 C 1.1399 -2.9681 -1.5192 0 CFG=2
M  V30 8 C -0.2589 -2.582 -3.6458 0
M  V30 9 C 0.2739 -1.8823 -0.7884 0 CFG=2
M  V30 10 C 2.4386 -2.3634 -2.105 0
M  V30 11 C -1.0662 -1.4887 -2.9483 0
M  V30 12 C -0.292 -0.8256 -1.7973 0 CFG=1
M  V30 13 C 0.9783 -1.193 0.4097 0
M  V30 14 C -1.1725 0.162 -1.0223 0 CFG=1
M  V30 15 C 0.1137 -0.1141 1.0882 0
M  V30 16 C -0.4045 0.9242 0.0815 0 CFG=2
M  V30 17 C -1.8864 1.2676 -1.7892 0
M  V30 18 C -1.5447 1.8436 0.5945 0 CFG=2
M  V30 19 C 0.7812 1.7727 -0.4471 0
M  V30 20 C -2.2825 2.2752 -0.6974 0
M  V30 21 C -1.0849 3.0195 1.4526 0
M  V30 22 O -1.0183 4.1682 1.032 0
M  V30 23 N -0.7443 2.6495 2.7373 0
M  V30 24 C -0.2298 3.562 3.7693 0
M  V30 25 C 1.0937 4.2034 3.3236 0
M  V30 26 C -1.261 4.65 4.1059 0
M  V30 27 C 0.0381 2.7371 5.0418 0
M  V30 28 H 0.6818 -5.0057 -4.2035 0
M  V30 29 H 2.0592 -6.182 -0.4302 0
M  V30 30 H -0.6573 -4.0204 -2.1353 0
M  V30 31 H 1.823 -3.9084 0.4277 0
M  V30 32 H -0.8951 -3.0754 -4.391 0
M  V30 33 H 0.577 -2.1443 -4.2029 0
M  V30 34 H -0.5937 -2.4076 -0.3579 0
M  V30 35 H 2.9926 -3.0955 -2.7044 0
M  V30 36 H 2.2506 -1.505 -2.7547 0
M  V30 37 H 3.1192 -2.0302 -1.3134 0
M  V30 38 H -1.3546 -0.7359 -3.6912 0
M  V30 39 H -1.9977 -1.9233 -2.5632 0
M  V30 40 H 0.5379 -0.275 -2.2515 0
M  V30 41 H 1.9233 -0.7437 0.089 0
M  V30 42 H 1.2353 -1.9345 1.1733 0
M  V30 43 H -1.9659 -0.4351 -0.5417 0
M  V30 44 H -0.7303 -0.6056 1.5889 0
M  V30 45 H 0.7034 0.3688 1.8759 0
M  V30 46 H -1.2251 1.7383 -2.5249 0
M  V30 47 H -2.7666 0.8973 -2.3244 0
M  V30 48 H -2.2503 1.2544 1.1984 0
M  V30 49 H 1.3116 2.2549 0.382 0
M  V30 50 H 0.4571 2.5673 -1.1265 0
M  V30 51 H 1.522 1.1769 -0.9861 0
M  V30 52 H -3.3654 2.2517 -0.5287 0
M  V30 53 H -2.0348 3.2909 -1.0227 0
M  V30 54 H -0.8813 1.6824 2.999 0
M  V30 55 H 0.9611 4.8576 2.4562 0
M  V30 56 H 1.5284 4.8108 4.1255 0
M  V30 57 H 1.8268 3.4376 3.0454 0
M  V30 58 H -0.9179 5.2764 4.9371 0
M  V30 59 H -1.4499 5.3132 3.2559 0
M  V30 60 H -2.2212 4.206 4.3929 0
M  V30 61 H 0.7681 1.942 4.85 0
M  V30 62 H -0.8791 2.2558 5.4008 0
M  V30 63 H 0.428 3.3637 5.8517 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 6 7
M  V30 28 1 11 12
M  V30 29 1 15 16
M  V30 30 1 18 20
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 15 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 19 49
M  V30 53 1 19 50
M  V30 54 1 19 51
M  V30 55 1 20 52
M  V30 56 1 20 53
M  V30 57 1 23 54
M  V30 58 1 25 55
M  V30 59 1 25 56
M  V30 60 1 25 57
M  V30 61 1 26 58
M  V30 62 1 26 59
M  V30 63 1 26 60
M  V30 64 1 27 61
M  V30 65 1 27 62
M  V30 66 1 27 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01216

>  <SMILES>
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C

$$$$
DB01691
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9104 1.5122 -8.6191 0
M  V30 2 C -1.7375 1.1755 -7.4502 0
M  V30 3 N -0.9665 0.0979 -7.1244 0
M  V30 4 C -2.2825 1.9832 -6.2933 0
M  V30 5 C -0.7642 -0.3613 -5.8307 0
M  V30 6 C -2.6621 1.0968 -5.1167 0
M  V30 7 N 0.1855 -1.295 -5.6606 0
M  V30 8 C -1.5619 0.1279 -4.8011 0
M  V30 9 C 0.365 -1.7535 -4.3975 0
M  V30 10 C -1.3618 -0.3776 -3.5131 0
M  V30 11 C -0.3622 -1.3272 -3.2867 0
M  V30 12 C -0.1044 -1.9244 -1.9718 0
M  V30 13 C -0.2234 -1.2685 -0.8063 0
M  V30 14 C 0.116 -1.9664 0.4652 0
M  V30 15 O 0.847 -2.9546 0.4397 0
M  V30 16 N -0.4118 -1.4356 1.6305 0
M  V30 17 C 0.1047 -1.9312 2.9052 0
M  V30 18 C -1.3732 -0.342 1.6955 0
M  V30 19 C 1.0411 -0.9208 3.49 0
M  V30 20 C 0.7884 -0.0389 4.5912 0
M  V30 21 C 2.3317 -0.6636 3.0635 0
M  V30 22 C 1.9385 0.732 4.7876 0
M  V30 23 C -0.3194 0.1759 5.4393 0
M  V30 24 N 2.8589 0.3255 3.8457 0
M  V30 25 C 2.0215 1.7075 5.7945 0
M  V30 26 C -0.2466 1.1452 6.4456 0
M  V30 27 C 4.1934 0.8629 3.7029 0
M  V30 28 C 0.909 1.8997 6.6182 0
M  V30 29 H -0.5027 -0.4061 -7.8665 0
M  V30 30 H -3.1567 2.5501 -6.6306 0
M  V30 31 H -1.5056 2.6997 -5.9996 0
M  V30 32 H -3.5681 0.5251 -5.353 0
M  V30 33 H -2.8815 1.727 -4.2472 0
M  V30 34 H 1.1465 -2.5043 -4.3023 0
M  V30 35 H -2.0002 -0.0407 -2.7005 0
M  V30 36 H 0.2276 -2.9624 -1.977 0
M  V30 37 H -0.4961 -0.2241 -0.7603 0
M  V30 38 H -0.7434 -2.13 3.5694 0
M  V30 39 H 0.6341 -2.8816 2.7755 0
M  V30 40 H -2.0004 -0.4499 2.5854 0
M  V30 41 H -0.8295 0.6059 1.7382 0
M  V30 42 H -2.0294 -0.3431 0.8215 0
M  V30 43 H 2.9024 -1.116 2.2615 0
M  V30 44 H -1.2276 -0.4068 5.3197 0
M  V30 45 H 2.9201 2.2986 5.9383 0
M  V30 46 H -1.1003 1.307 7.0989 0
M  V30 47 H 4.7363 0.6933 4.6363 0
M  V30 48 H 4.1146 1.9319 3.4888 0
M  V30 49 H 4.7064 0.3583 2.8803 0
M  V30 50 H 0.9503 2.648 7.4064 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 6 8
M  V30 29 1 10 11
M  V30 30 1 22 24
M  V30 31 1 26 28
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 17 38
M  V30 42 1 17 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 21 43
M  V30 47 1 23 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 27 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01691

>  <SMILES>
CN(CC1=CN(C)C2=CC=CC=C12)C(=O)\C=C\C1=CN=C2NC(=O)CCC2=C1

$$$$
DB00959
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4177 3.7897 -4.5975 0
M  V30 2 C -1.6215 3.1917 -3.8845 0
M  V30 3 C -1.4324 3.5606 -2.4665 0
M  V30 4 C -0.8187 2.0741 -4.4051 0
M  V30 5 C -0.5675 2.9193 -1.6563 0
M  V30 6 C 0.0463 1.4278 -3.6146 0
M  V30 7 C 0.3087 1.7415 -2.1442 0 CFG=2
M  V30 8 C -0.4054 3.2666 -0.1792 0 CFG=2
M  V30 9 C -0.0551 0.4892 -1.2573 0 CFG=1
M  V30 10 C 1.7924 2.1689 -2.0635 0
M  V30 11 C -0.7567 2.0333 0.6643 0
M  V30 12 C -1.2126 4.4706 0.3261 0
M  V30 13 C 0.6537 -0.8453 -1.6408 0 CFG=1
M  V30 14 C 0.07 0.7949 0.2738 0 CFG=1
M  V30 15 O 2.0666 -0.6908 -1.6403 0
M  V30 16 C 0.2606 -2.0282 -0.7295 0
M  V30 17 C -0.3998 -0.4367 1.0637 0 CFG=1
M  V30 18 C 0.4195 -1.7163 0.7727 0 CFG=1
M  V30 19 C -0.4223 -0.3722 2.5874 0
M  V30 20 C -0.2886 -2.7077 1.7537 0 CFG=1
M  V30 21 C 1.921 -1.5702 1.1517 0
M  V30 22 C -0.4683 -1.8488 3.0345 0
M  V30 23 O -1.5926 -3.0285 1.2481 0
M  V30 24 C 0.4666 -4.0363 1.9797 0
M  V30 25 O 1.2123 -4.5414 1.1343 0
M  V30 26 C 0.2113 -4.7766 3.2892 0
M  V30 27 O 0.6671 -6.1203 3.2331 0
M  V30 28 H -2.0624 4.3797 -2.1418 0
M  V30 29 H -0.9576 1.8218 -5.449 0
M  V30 30 H 0.6381 0.6324 -4.0633 0
M  V30 31 H 0.6474 3.521 -0.0045 0
M  V30 32 H -1.127 0.2942 -1.4344 0
M  V30 33 H 2.45 1.5029 -2.6331 0
M  V30 34 H 1.9367 3.1725 -2.485 0
M  V30 35 H 2.1707 2.1944 -1.0375 0
M  V30 36 H -0.5842 2.2638 1.7232 0
M  V30 37 H -1.8277 1.8093 0.5631 0
M  V30 38 H -0.9904 4.6648 1.3816 0
M  V30 39 H -0.9584 5.3786 -0.2314 0
M  V30 40 H -2.2919 4.3011 0.2425 0
M  V30 41 H 0.3711 -1.1218 -2.6625 0
M  V30 42 H 1.1136 1.0127 0.5211 0
M  V30 43 H 2.4576 -1.5529 -1.8698 0
M  V30 44 H 0.8607 -2.9089 -0.9877 0
M  V30 45 H -0.7825 -2.2835 -0.9533 0
M  V30 46 H -1.4436 -0.6098 0.7539 0
M  V30 47 H -1.2917 0.1791 2.9605 0
M  V30 48 H 0.4749 0.1179 2.9821 0
M  V30 49 H 2.3745 -0.654 0.769 0
M  V30 50 H 2.0829 -1.5598 2.2343 0
M  V30 51 H 2.5096 -2.4024 0.7511 0
M  V30 52 H 0.3282 -2.0187 3.7667 0
M  V30 53 H -1.4232 -2.0583 3.5303 0
M  V30 54 H -2.1059 -3.4899 1.9328 0
M  V30 55 H 0.7433 -4.2709 4.0985 0
M  V30 56 H -0.8606 -4.7943 3.5004 0
M  V30 57 H 1.3201 -6.1588 2.5037 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 1 11 14
M  V30 29 1 17 18
M  V30 30 1 20 22
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 21 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 22 52
M  V30 56 1 22 53
M  V30 57 1 23 54
M  V30 58 1 26 55
M  V30 59 1 26 56
M  V30 60 1 27 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 8 9 13 14 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00959

>  <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

$$$$
DB01044
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.2127 -0.4814 0.9629 0
M  V30 2 C 1.8921 -0.255 1.0669 0
M  V30 3 C 1.0778 -0.2825 -0.0803 0
M  V30 4 C 1.3925 0.028 2.3308 0
M  V30 5 N 1.6361 -0.5424 -1.3268 0
M  V30 6 C -0.3031 -0.0091 0.1212 0
M  V30 7 C 0.0403 0.3385 2.4855 0
M  V30 8 C 2.4613 -1.7423 -1.5376 0
M  V30 9 C 1.1499 0.1094 -2.5497 0
M  V30 10 O -1.165 -0.1674 -0.9477 0
M  V30 11 C -0.8346 0.373 1.382 0
M  V30 12 C -0.464 0.6299 3.8529 0
M  V30 13 C 3.6027 -1.4463 -2.5474 0 CFG=2
M  V30 14 C 2.318 0.3382 -3.5373 0
M  V30 15 C -1.5611 -1.5384 -1.0476 0
M  V30 16 N -2.1865 0.7774 1.609 0
M  V30 17 O 0.3249 0.6855 4.7895 0
M  V30 18 C -1.9196 0.8475 4.0273 0
M  V30 19 N 3.1051 -0.8777 -3.8226 0
M  V30 20 C 4.3857 -2.7215 -2.8527 0
M  V30 21 C -2.6521 0.9108 2.9053 0
M  V30 22 C -3.12 1.1127 0.5151 0
M  V30 23 C -2.542 0.9868 5.3555 0
M  V30 24 C -2.8397 2.243 -0.4462 0
M  V30 25 C -3.9623 2.3695 0.5314 0
M  V30 26 O -2.0623 0.6777 6.4303 0
M  V30 27 O -3.7848 1.5106 5.3096 0
M  V30 28 H 2.0704 0.0228 3.1803 0
M  V30 29 H 2.898 -2.1204 -0.607 0
M  V30 30 H 1.8164 -2.5425 -1.9241 0
M  V30 31 H 0.3896 -0.5178 -3.0294 0
M  V30 32 H 0.7039 1.0866 -2.3283 0
M  V30 33 H 4.2919 -0.7226 -2.0913 0
M  V30 34 H 2.9864 1.1106 -3.1356 0
M  V30 35 H 1.9153 0.7233 -4.4804 0
M  V30 36 H -0.7145 -2.1859 -1.2963 0
M  V30 37 H -2.2921 -1.6138 -1.8581 0
M  V30 38 H -2.0421 -1.8838 -0.1256 0
M  V30 39 H 3.9015 -0.6247 -4.4064 0
M  V30 40 H 5.2246 -2.5165 -3.5271 0
M  V30 41 H 3.7499 -3.4798 -3.3234 0
M  V30 42 H 4.7978 -3.151 -1.9332 0
M  V30 43 H -3.7249 1.0831 2.9543 0
M  V30 44 H -3.6064 0.2269 0.1144 0
M  V30 45 H -3.0787 2.0797 -1.4902 0
M  V30 46 H -1.9522 2.8434 -0.2844 0
M  V30 47 H -3.8369 3.0809 1.3391 0
M  V30 48 H -4.9755 2.3023 0.153 0
M  V30 49 H -4.0421 1.5474 6.256 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 7 11
M  V30 28 1 14 19
M  V30 29 2 18 21
M  V30 30 1 24 25
M  V30 31 1 4 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 15 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 27 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01044

>  <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

$$$$
DB01573
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.405 1.5398 -0.243 0
M  V30 2 C -0.2281 0.1809 -0.1179 0
M  V30 3 C 0.9361 2.0941 0.004 0 CFG=2
M  V30 4 C -1.2195 -0.7616 0.0858 0
M  V30 5 C 1.1069 -0.1673 -0.1323 0
M  V30 6 C 1.9655 1.0274 -0.4233 0 CFG=2
M  V30 7 C 1.0543 2.5694 1.4857 0 CFG=1
M  V30 8 O -2.5042 -0.3055 0.0728 0
M  V30 9 C -0.8044 -2.0813 0.3149 0
M  V30 10 C 1.5445 -1.4418 0.1688 0
M  V30 11 C 3.2674 0.914 0.3861 0 CFG=1
M  V30 12 C 2.2587 1.0405 -1.9441 0
M  V30 13 O -0.2038 2.559 2.1606 0
M  V30 14 C 2.0368 1.8319 2.3495 0
M  V30 15 C -3.534 -1.2513 0.3528 0
M  V30 16 C 0.5676 -2.4149 0.3797 0
M  V30 17 C 3.0132 -1.6598 0.4043 0
M  V30 18 C 3.0444 1.0874 1.8687 0
M  V30 19 C 3.9119 -0.4534 -0.051 0 CFG=1
M  V30 20 C 3.7154 0.6912 -2.2659 0
M  V30 21 C -4.8702 -0.5452 0.371 0
M  V30 22 N 4.2789 -0.4161 -1.4942 0
M  V30 23 C -5.0459 0.6315 1.1147 0
M  V30 24 C -5.9697 -1.0807 -0.3151 0
M  V30 25 C 4.2367 -1.6792 -2.2136 0
M  V30 26 C -6.288 1.2666 1.1578 0
M  V30 27 C -7.2119 -0.4441 -0.2707 0
M  V30 28 C -7.3704 0.7289 0.4647 0
M  V30 29 H 1.0177 2.9861 -0.6296 0
M  V30 30 H 1.3819 3.6164 1.4751 0
M  V30 31 H -1.5203 -2.8785 0.4893 0
M  V30 32 H 3.9547 1.7283 0.1151 0
M  V30 33 H 2.0694 2.0397 -2.3561 0
M  V30 34 H 1.5996 0.3552 -2.4934 0
M  V30 35 H -0.8326 2.1079 1.5632 0
M  V30 36 H 1.9315 1.9616 3.4243 0
M  V30 37 H -3.3822 -1.7126 1.3367 0
M  V30 38 H -3.5361 -2.0265 -0.4229 0
M  V30 39 H 0.8553 -3.4347 0.6258 0
M  V30 40 H 3.3333 -2.6069 -0.0397 0
M  V30 41 H 3.1494 -1.7839 1.4876 0
M  V30 42 H 3.7506 0.6297 2.5569 0
M  V30 43 H 4.8647 -0.5657 0.4835 0
M  V30 44 H 4.335 1.5775 -2.0746 0
M  V30 45 H 3.8175 0.5242 -3.346 0
M  V30 46 H -4.2077 1.0625 1.6593 0
M  V30 47 H -5.8667 -1.9959 -0.8933 0
M  V30 48 H 4.8124 -2.4489 -1.6888 0
M  V30 49 H 3.2131 -2.0352 -2.37 0
M  V30 50 H 4.7089 -1.5783 -3.1978 0
M  V30 51 H -6.4085 2.1819 1.7313 0
M  V30 52 H -8.0566 -0.8635 -0.8109 0
M  V30 53 H -8.3368 1.2248 0.4972 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 15 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 5 6
M  V30 29 1 10 16
M  V30 30 2 14 18
M  V30 31 1 17 19
M  V30 32 1 20 22
M  V30 33 1 27 28
M  V30 34 1 3 29
M  V30 35 1 7 30
M  V30 36 1 9 31
M  V30 37 1 11 32
M  V30 38 1 12 33
M  V30 39 1 12 34
M  V30 40 1 13 35
M  V30 41 1 14 36
M  V30 42 1 15 37
M  V30 43 1 15 38
M  V30 44 1 16 39
M  V30 45 1 17 40
M  V30 46 1 17 41
M  V30 47 1 18 42
M  V30 48 1 19 43
M  V30 49 1 20 44
M  V30 50 1 20 45
M  V30 51 1 23 46
M  V30 52 1 24 47
M  V30 53 1 25 48
M  V30 54 1 25 49
M  V30 55 1 25 50
M  V30 56 1 26 51
M  V30 57 1 27 52
M  V30 58 1 28 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01573

>  <SMILES>
[H][C@@]12OC3=C(OCC4=CC=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

$$$$
DB00906
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.2179 -2.2695 -0.648 0
M  V30 2 C -3.1546 -1.3795 -1.6746 0
M  V30 3 C -5.0003 -3.0081 -1.9678 0
M  V30 4 C -3.4201 -1.6404 -3.0179 0
M  V30 5 C -2.1722 -0.5093 -1.0835 0
M  V30 6 C -4.4844 -2.5901 -3.1707 0
M  V30 7 C -2.7055 -1.0152 -4.1736 0
M  V30 8 C -2.5228 0.6468 -0.3083 0
M  V30 9 C -0.8721 -0.8141 -1.2908 0
M  V30 10 S -3.0646 2.062 -1.1334 0
M  V30 11 C -2.5189 0.8376 1.0713 0
M  V30 12 C 0.3481 -0.0562 -0.8269 0
M  V30 13 C -3.263 2.9259 0.3207 0
M  V30 14 C -2.9419 2.1646 1.4185 0
M  V30 15 C -2.1322 -0.1793 2.0959 0
M  V30 16 C 1.1701 -0.8845 0.1763 0
M  V30 17 N 2.438 -0.2388 0.5727 0
M  V30 18 C 2.2106 0.9382 1.4337 0
M  V30 19 C 3.3045 -1.2165 1.2515 0
M  V30 20 C 3.5112 1.6368 1.8539 0 CFG=2
M  V30 21 C 4.6594 -0.6065 1.6027 0
M  V30 22 C 4.1183 2.4186 0.7073 0
M  V30 23 C 4.505 0.6433 2.4633 0
M  V30 24 O 5.247 2.3171 0.2554 0
M  V30 25 O 3.2906 3.3719 0.2305 0
M  V30 26 H -5.8056 -3.7099 -1.8012 0
M  V30 27 H -4.8579 -2.9424 -4.1248 0
M  V30 28 H -3.2561 -1.1707 -5.1072 0
M  V30 29 H -1.711 -1.457 -4.2898 0
M  V30 30 H -2.5963 0.0643 -4.0298 0
M  V30 31 H -0.635 -1.703 -1.8761 0
M  V30 32 H 0.0732 0.9108 -0.3991 0
M  V30 33 H 0.9628 0.163 -1.709 0
M  V30 34 H -3.6114 3.9492 0.3035 0
M  V30 35 H -3.0125 2.5372 2.4336 0
M  V30 36 H -1.1768 0.0962 2.554 0
M  V30 37 H -2.0295 -1.1812 1.6706 0
M  V30 38 H -2.8898 -0.23 2.8851 0
M  V30 39 H 0.5664 -1.1224 1.0614 0
M  V30 40 H 1.4008 -1.843 -0.3082 0
M  V30 41 H 1.5728 1.6643 0.9203 0
M  V30 42 H 1.6683 0.6337 2.3394 0
M  V30 43 H 2.8225 -1.5987 2.161 0
M  V30 44 H 3.4847 -2.0751 0.5933 0
M  V30 45 H 3.2808 2.3825 2.627 0
M  V30 46 H 5.2019 -0.3619 0.6815 0
M  V30 47 H 5.2669 -1.3453 2.1378 0
M  V30 48 H 5.4852 1.1096 2.6169 0
M  V30 49 H 4.1406 0.3434 3.4544 0
M  V30 50 H 3.8107 3.7881 -0.4885 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 4 6
M  V30 26 2 13 14
M  V30 27 1 21 23
M  V30 28 1 3 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 15 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 16 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 20 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 23 48
M  V30 51 1 23 49
M  V30 52 1 25 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00906

>  <SMILES>
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1

$$$$
DB00899
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2652 2.9277 0.4743 0
M  V30 2 C -0.316 2.3706 -0.0732 0
M  V30 3 O 0.845 3.0062 -0.398 0
M  V30 4 C -0.2684 0.8462 -0.3903 0
M  V30 5 C 0.8331 4.4128 -0.1537 0
M  V30 6 N -1.6266 0.5292 -0.9775 0
M  V30 7 C 0.8782 0.4641 -1.3654 0
M  V30 8 C 0.0642 0.197 0.9875 0
M  V30 9 C -2.5293 -0.2936 -0.2622 0
M  V30 10 C -2.0161 1.1616 -2.1655 0
M  V30 11 C 1.1465 -1.0383 -1.3789 0
M  V30 12 C 0.4662 -1.2772 0.9193 0
M  V30 13 C -3.2963 0.2415 0.7765 0
M  V30 14 C -2.6862 -1.6355 -0.6238 0
M  V30 15 O -1.2744 1.9492 -2.7619 0
M  V30 16 C -3.4146 0.9252 -2.7184 0
M  V30 17 N 1.5112 -1.58 -0.0632 0
M  V30 18 C -4.2007 -0.5682 1.4646 0
M  V30 19 C -3.5912 -2.4429 0.0667 0
M  V30 20 C -4.3562 2.0344 -2.2845 0
M  V30 21 C 2.8653 -1.1672 0.3534 0
M  V30 22 C -4.3458 -1.9096 1.1114 0
M  V30 23 C 3.4358 -2.0668 1.4524 0
M  V30 24 C 4.8637 -1.6907 1.7593 0
M  V30 25 O 5.4339 -0.685 1.3601 0
M  V30 26 O 5.4185 -2.6324 2.575 0
M  V30 27 C 6.7744 -2.3643 2.9351 0
M  V30 28 H 1.7857 4.8243 -0.4987 0
M  V30 29 H 0.0254 4.895 -0.7134 0
M  V30 30 H 0.7372 4.6128 0.918 0
M  V30 31 H 0.6821 0.7871 -2.391 0
M  V30 32 H 1.8092 0.9719 -1.0844 0
M  V30 33 H 0.8997 0.7488 1.4426 0
M  V30 34 H -0.7579 0.3173 1.7015 0
M  V30 35 H 0.2617 -1.5687 -1.7503 0
M  V30 36 H 1.9363 -1.2631 -2.1067 0
M  V30 37 H 0.7612 -1.6121 1.9198 0
M  V30 38 H -0.4035 -1.8945 0.6826 0
M  V30 39 H -3.1995 1.2892 1.053 0
M  V30 40 H -2.107 -2.0597 -1.4394 0
M  V30 41 H -3.8204 -0.0495 -2.4462 0
M  V30 42 H -3.3354 0.9211 -3.8125 0
M  V30 43 H -4.795 -0.1504 2.2736 0
M  V30 44 H -3.709 -3.4874 -0.2109 0
M  V30 45 H -5.3474 1.8857 -2.724 0
M  V30 46 H -3.9838 3.0127 -2.6066 0
M  V30 47 H -4.4663 2.0665 -1.1969 0
M  V30 48 H 2.8898 -0.1183 0.6725 0
M  V30 49 H 3.5414 -1.2396 -0.5092 0
M  V30 50 H -5.052 -2.5387 1.648 0
M  V30 51 H 2.8643 -1.9739 2.381 0
M  V30 52 H 3.4173 -3.1112 1.1199 0
M  V30 53 H 7.1214 -3.1781 3.5779 0
M  V30 54 H 7.4088 -2.3321 2.0438 0
M  V30 55 H 6.8435 -1.4266 3.4955 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 12 17
M  V30 28 1 19 22
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 11 35
M  V30 37 1 11 36
M  V30 38 1 12 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 16 41
M  V30 43 1 16 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 27 53
M  V30 55 1 27 54
M  V30 56 1 27 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00899

>  <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC

$$$$
DB01476
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.8233 -4.4522 -2.1418 0
M  V30 2 C -0.8498 -2.5614 -2.1797 0
M  V30 3 C -0.3941 -1.8401 -1.0725 0
M  V30 4 C -1.3304 -1.9041 -3.3037 0
M  V30 5 C -0.41 -0.4262 -1.0537 0
M  V30 6 C -1.3262 -0.5128 -3.3309 0
M  V30 7 C -0.8446 0.2171 -2.2346 0
M  V30 8 C -0.0224 0.3821 0.2111 0 CFG=2
M  V30 9 N -0.7817 1.6055 -2.3985 0
M  V30 10 O -1.1167 1.2732 0.5119 0
M  V30 11 N 1.1898 1.2319 0.0463 0
M  V30 12 C 0.1474 -0.5265 1.4573 0
M  V30 13 C 0.2494 2.4007 -1.976 0
M  V30 14 C -0.5733 2.4955 1.0172 0
M  V30 15 C 1.4448 1.7097 -1.3235 0
M  V30 16 C 0.9336 2.3526 0.963 0
M  V30 17 C -0.9649 -0.9979 2.1732 0
M  V30 18 C 1.4212 -0.9621 1.8838 0
M  V30 19 O 0.2046 3.6207 -2.1362 0
M  V30 20 F -2.211 -0.6839 1.7917 0
M  V30 21 C -0.8227 -1.8345 3.2803 0
M  V30 22 C 1.567 -1.8001 2.9936 0
M  V30 23 C 0.4448 -2.233 3.6948 0
M  V30 24 H -0.0423 -2.406 -0.2137 0
M  V30 25 H -1.6934 -2.4603 -4.1635 0
M  V30 26 H -1.6715 -0.0024 -4.2269 0
M  V30 27 H -1.5238 2.0807 -2.8966 0
M  V30 28 H -0.9332 2.6507 2.0389 0
M  V30 29 H -0.9376 3.3164 0.3931 0
M  V30 30 H 1.7849 0.8836 -1.9596 0
M  V30 31 H 2.2837 2.4174 -1.3161 0
M  V30 32 H 1.436 3.2883 0.6934 0
M  V30 33 H 1.3099 2.0881 1.9589 0
M  V30 34 H 2.3159 -0.6486 1.348 0
M  V30 35 H -1.7094 -2.1757 3.8059 0
M  V30 36 H 2.5594 -2.116 3.3068 0
M  V30 37 H 0.5566 -2.8861 4.5564 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 6 7
M  V30 24 1 13 15
M  V30 25 1 14 16
M  V30 26 1 22 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 9 27
M  V30 31 1 14 28
M  V30 32 1 14 29
M  V30 33 1 15 30
M  V30 34 1 15 31
M  V30 35 1 16 32
M  V30 36 1 16 33
M  V30 37 1 18 34
M  V30 38 1 21 35
M  V30 39 1 22 36
M  V30 40 1 23 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01476

>  <SMILES>
FC1=CC=CC=C1C12OCCN1CC(=O)NC1=C2C=C(Br)C=C1

$$$$
DB01603
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0547 0.4866 1.9478 0
M  V30 2 C 2.4807 -0.7006 2.1165 0
M  V30 3 C 1.8149 1.45 0.5762 0 CFG=1
M  V30 4 C 3.6514 -0.1146 1.2859 0 CFG=1
M  V30 5 C 2.7583 -0.8908 3.6117 0
M  V30 6 C 2.0199 -2.0479 1.5314 0
M  V30 7 N 3.0268 0.6985 0.2596 0
M  V30 8 C 1.3413 1.1673 -0.8769 0 CFG=1
M  V30 9 C 4.6599 0.6987 2.102 0
M  V30 10 C 2.5973 0.2605 -0.9495 0
M  V30 11 N 0.038 0.4861 -1.0528 0
M  V30 12 O 5.4179 0.2449 2.9476 0
M  V30 13 O 4.6702 2.024 1.8495 0
M  V30 14 O 3.021 -0.6115 -1.6713 0
M  V30 15 C -1.1515 1.1723 -0.9375 0
M  V30 16 O -1.1791 2.3813 -0.7287 0
M  V30 17 C -2.4011 0.3664 -1.0863 0
M  V30 18 C -2.504 -0.6744 -2.0361 0
M  V30 19 C -3.5102 0.6683 -0.2765 0
M  V30 20 O -1.3981 -0.9369 -2.8059 0
M  V30 21 C -3.7035 -1.3938 -2.1409 0
M  V30 22 O -3.434 1.6062 0.7215 0
M  V30 23 C -4.6928 -0.0679 -0.3824 0
M  V30 24 C -1.55 -1.8205 -3.9112 0
M  V30 25 C -4.7912 -1.0908 -1.319 0
M  V30 26 C -4.0785 2.8175 0.3233 0
M  V30 27 H 2.006 2.5021 0.8065 0
M  V30 28 H 4.224 -0.9078 0.7894 0
M  V30 29 H 3.6037 -1.571 3.7658 0
M  V30 30 H 1.897 -1.3321 4.1285 0
M  V30 31 H 2.9876 0.0539 4.1174 0
M  V30 32 H 1.1645 -2.4579 2.0821 0
M  V30 33 H 1.728 -1.9734 0.4788 0
M  V30 34 H 2.8274 -2.7869 1.5926 0
M  V30 35 H 1.4298 2.03 -1.5497 0
M  V30 36 H -0.0012 -0.4947 -1.3121 0
M  V30 37 H 5.3608 2.3814 2.4464 0
M  V30 38 H -3.8225 -2.2097 -2.8472 0
M  V30 39 H -5.5288 0.1453 0.2787 0
M  V30 40 H -1.7343 -2.8441 -3.5699 0
M  V30 41 H -0.6085 -1.8206 -4.4688 0
M  V30 42 H -2.3391 -1.4785 -4.5892 0
M  V30 43 H -5.7116 -1.6646 -1.4004 0
M  V30 44 H -3.7864 3.1295 -0.6857 0
M  V30 45 H -3.7778 3.603 1.0231 0
M  V30 46 H -5.1665 2.7083 0.3826 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 4 7
M  V30 27 1 8 10
M  V30 28 1 23 25
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 21 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 26 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01603

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O

$$$$
DB01021
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.9294 -0.2629 3.5099 0
M  V30 2 C -1.2737 -0.3256 1.9129 0
M  V30 3 C -1.5851 -1.315 0.979 0
M  V30 4 C -0.3638 0.6902 1.5701 0
M  V30 5 S -2.7362 -2.6034 1.3367 0
M  V30 6 C -0.99 -1.2877 -0.2873 0
M  V30 7 C 0.2423 0.7436 0.3081 0
M  V30 8 O -3.9594 -2.0283 1.8395 0
M  V30 9 O -2.7307 -3.5475 0.2422 0
M  V30 10 N -2.0084 -3.4249 2.6062 0
M  V30 11 C -0.0785 -0.2718 -0.5931 0
M  V30 12 N 1.147 1.7518 0.0305 0
M  V30 13 S 0.6368 -0.2143 -2.1944 0
M  V30 14 C 1.9429 1.7931 -1.1901 0 CFG=1
M  V30 15 O -0.3984 -0.4293 -3.178 0
M  V30 16 O 1.847 -1.0045 -2.1725 0
M  V30 17 N 1.0912 1.3936 -2.3109 0
M  V30 18 C 2.5897 3.1956 -1.4205 0
M  V30 19 Cl 1.3773 4.5086 -1.5024 0
M  V30 20 Cl 3.5758 3.2119 -2.9127 0
M  V30 21 H -0.1266 1.4542 2.309 0
M  V30 22 H -1.2299 -2.0413 -1.0368 0
M  V30 23 H -1.8268 -4.3917 2.3331 0
M  V30 24 H -2.5801 -3.3364 3.4483 0
M  V30 25 H 1.1537 2.5694 0.6324 0
M  V30 26 H 2.7793 1.0893 -1.0881 0
M  V30 27 H 1.4975 1.5735 -3.2301 0
M  V30 28 H 3.2562 3.4376 -0.5868 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 7 11
M  V30 21 1 14 17
M  V30 22 1 4 21
M  V30 23 1 6 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01021

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl

$$$$
DB01127
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.1195 -0.0822 -0.8228 0
M  V30 2 C -2.9181 -1.1491 -1.4604 0
M  V30 3 C -1.543 -0.9011 -1.2931 0
M  V30 4 C -3.3661 -2.2695 -2.1663 0
M  V30 5 C -0.6317 -1.8021 -1.8781 0
M  V30 6 C -1.0325 0.3211 -0.5416 0 CFG=1
M  V30 7 C -2.4438 -3.1509 -2.7214 0
M  V30 8 C -1.0789 -2.9213 -2.5833 0
M  V30 9 O 0.2589 0.0414 0.0251 0
M  V30 10 C -0.8742 1.5061 -1.5069 0
M  V30 11 Cl -2.9945 -4.5292 -3.5902 0
M  V30 12 C 0.179 -0.4505 1.361 0
M  V30 13 N -0.6852 2.7533 -0.7861 0
M  V30 14 C 1.5838 -0.7112 1.8326 0
M  V30 15 C 0.4983 3.2155 -0.2862 0
M  V30 16 C -1.6543 3.6648 -0.4755 0
M  V30 17 C 2.1222 -2.0054 1.7974 0
M  V30 18 C 2.3869 0.3506 2.2766 0
M  V30 19 N 0.3374 4.36 0.339 0
M  V30 20 C -0.9972 4.6521 0.2218 0
M  V30 21 C 3.4343 -2.2365 2.2175 0
M  V30 22 C 3.6988 0.1192 2.6959 0
M  V30 23 C 4.2159 -1.1736 2.6663 0
M  V30 24 Cl 5.8324 -1.4605 3.1813 0
M  V30 25 H -4.4311 -2.4526 -2.2862 0
M  V30 26 H 0.442 -1.6381 -1.7847 0
M  V30 27 H -1.7192 0.5904 0.2701 0
M  V30 28 H -0.3567 -3.6062 -3.0215 0
M  V30 29 H -1.757 1.6372 -2.1435 0
M  V30 30 H -0.002 1.3805 -2.1603 0
M  V30 31 H -0.4177 -1.3695 1.3946 0
M  V30 32 H -0.2979 0.2925 2.0117 0
M  V30 33 H 1.4333 2.68 -0.3956 0
M  V30 34 H -2.6907 3.5463 -0.7596 0
M  V30 35 H 1.5245 -2.8405 1.439 0
M  V30 36 H 1.9942 1.3663 2.2914 0
M  V30 37 H -1.4135 5.5567 0.6462 0
M  V30 38 H 3.8408 -3.2437 2.1887 0
M  V30 39 H 4.3092 0.9505 3.0383 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 7 8
M  V30 25 1 19 20
M  V30 26 1 22 23
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 15 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01127

>  <SMILES>
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

$$$$
DB00972
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.3857 4.8393 4.4354 0
M  V30 2 C 3.2327 3.4802 3.3921 0
M  V30 3 C 2.1085 3.3523 2.5809 0
M  V30 4 C 4.2381 2.5171 3.3586 0
M  V30 5 C 1.9857 2.2487 1.7338 0
M  V30 6 C 4.1151 1.4128 2.512 0
M  V30 7 C 2.9795 1.2582 1.7029 0
M  V30 8 C 2.8633 0.0696 0.7744 0
M  V30 9 C 1.5022 -0.613 0.8252 0
M  V30 10 N 0.6857 -0.3607 -0.1523 0
M  V30 11 C 1.1574 -1.5031 1.9552 0
M  V30 12 N -0.5636 -0.9354 -0.1635 0
M  V30 13 C -0.1127 -2.0687 1.9483 0
M  V30 14 C 2.0347 -1.7901 3.0089 0
M  V30 15 C -1.0425 -1.7696 0.844 0
M  V30 16 C -1.445 -0.558 -1.2932 0 CFG=2
M  V30 17 C -0.5134 -2.9203 2.9881 0
M  V30 18 C 1.6343 -2.6389 4.0451 0
M  V30 19 O -2.1687 -2.2605 0.8654 0
M  V30 20 C -0.7181 -0.7575 -2.6302 0
M  V30 21 C -1.8923 0.9028 -1.1072 0
M  V30 22 C 0.3615 -3.2041 4.0352 0
M  V30 23 C -1.643 -1.0113 -3.8218 0
M  V30 24 C -2.9981 1.3781 -2.0448 0
M  V30 25 N -2.8873 -0.2395 -3.8882 0
M  V30 26 C -2.7419 1.1731 -3.539 0
M  V30 27 C -3.5075 -0.4048 -5.2041 0
M  V30 28 H 1.3272 4.1075 2.5976 0
M  V30 29 H 5.1207 2.6229 3.9837 0
M  V30 30 H 1.1068 2.1715 1.0947 0
M  V30 31 H 4.9161 0.6769 2.4886 0
M  V30 32 H 3.0493 0.418 -0.2497 0
M  V30 33 H 3.64 -0.6747 0.9839 0
M  V30 34 H 3.0323 -1.3665 3.057 0
M  V30 35 H -2.3278 -1.2072 -1.2611 0
M  V30 36 H -1.5087 -3.3615 2.9828 0
M  V30 37 H 2.3167 -2.8569 4.864 0
M  V30 38 H -0.0416 -1.62 -2.5597 0
M  V30 39 H -0.0748 0.1068 -2.8409 0
M  V30 40 H -1.0277 1.5713 -1.2151 0
M  V30 41 H -2.2447 1.0426 -0.0764 0
M  V30 42 H 0.0483 -3.8632 4.8417 0
M  V30 43 H -1.9143 -2.0751 -3.8106 0
M  V30 44 H -1.0472 -0.8557 -4.7316 0
M  V30 45 H -3.9411 0.8903 -1.7643 0
M  V30 46 H -3.1527 2.45 -1.8659 0
M  V30 47 H -1.7747 1.5862 -3.8496 0
M  V30 48 H -3.5042 1.7676 -4.0604 0
M  V30 49 H -4.5029 0.0531 -5.2217 0
M  V30 50 H -3.6515 -1.4663 -5.4349 0
M  V30 51 H -2.9049 0.045 -6.0013 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 6 7
M  V30 28 1 13 15
M  V30 29 1 18 22
M  V30 30 1 25 26
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 14 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 20 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 21 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 23 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 26 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 27 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00972

>  <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

$$$$
DB00929
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6261 -5.1751 -1.4876 0
M  V30 2 C 0.9434 -4.0044 -1.6644 0
M  V30 3 C 0.4408 -2.848 -0.8202 0 CFG=1
M  V30 4 C 1.8883 -3.5716 -2.7477 0
M  V30 5 C 0.9025 -1.6412 -1.6583 0 CFG=2
M  V30 6 C -1.0716 -2.9533 -0.5997 0
M  V30 7 C 2.1882 -2.136 -2.3495 0 CFG=2
M  V30 8 C 1.1772 -0.4108 -0.8244 0
M  V30 9 C -1.6525 -1.8264 0.255 0
M  V30 10 O 2.4657 -1.3514 -3.5024 0
M  V30 11 C 0.6873 0.8069 -1.1072 0
M  V30 12 C -3.1209 -2.0891 0.5984 0
M  V30 13 C 0.9852 2.039 -0.2963 0
M  V30 14 C -3.7084 -0.9484 1.4324 0
M  V30 15 C 1.7721 3.1487 -1.04 0 CFG=1
M  V30 16 C -5.1749 -1.217 1.7848 0
M  V30 17 O 2.0306 4.2085 -0.1047 0
M  V30 18 C 3.1354 2.6786 -1.5969 0
M  V30 19 C 0.9399 3.7514 -2.1817 0
M  V30 20 C -5.8012 -0.0779 2.5891 0
M  V30 21 C 4.1086 2.1473 -0.5359 0
M  V30 22 C -5.3011 -0.0096 4.0145 0
M  V30 23 C 5.4389 1.7338 -1.1682 0
M  V30 24 O -4.6729 -0.8857 4.591 0
M  V30 25 O -5.683 1.1752 4.5719 0
M  V30 26 C 6.4077 1.1977 -0.1263 0
M  V30 27 C -5.2737 1.3351 5.9308 0
M  V30 28 H 0.9744 -2.8919 0.1379 0
M  V30 29 H 2.7939 -4.1833 -2.7461 0
M  V30 30 H 1.3931 -3.6387 -3.7209 0
M  V30 31 H 0.1524 -1.4056 -2.427 0
M  V30 32 H -1.5897 -2.9836 -1.5672 0
M  V30 33 H -1.288 -3.9138 -0.1137 0
M  V30 34 H 3.0505 -2.0888 -1.6719 0
M  V30 35 H 1.8334 -0.5332 0.036 0
M  V30 36 H -1.5827 -0.8766 -0.2846 0
M  V30 37 H -1.0727 -1.7259 1.1803 0
M  V30 38 H 3.3212 -1.6434 -3.8628 0
M  V30 39 H 0.0383 0.9341 -1.9716 0
M  V30 40 H -3.2056 -3.031 1.1539 0
M  V30 41 H -3.6996 -2.2046 -0.326 0
M  V30 42 H 0.0288 2.4525 0.0524 0
M  V30 43 H 1.5143 1.7751 0.6287 0
M  V30 44 H -3.6326 -0.0087 0.8717 0
M  V30 45 H -3.1174 -0.8257 2.3473 0
M  V30 46 H -5.2576 -2.1609 2.3373 0
M  V30 47 H -5.7458 -1.3396 0.8562 0
M  V30 48 H 1.1747 4.5557 0.2 0
M  V30 49 H 3.6219 3.5301 -2.0924 0
M  V30 50 H 2.9832 1.9132 -2.368 0
M  V30 51 H 1.4439 4.6266 -2.6083 0
M  V30 52 H -0.0298 4.1057 -1.8137 0
M  V30 53 H 0.7632 3.0325 -2.9876 0
M  V30 54 H -5.6003 0.8786 2.0935 0
M  V30 55 H -6.8862 -0.2254 2.634 0
M  V30 56 H 3.677 1.282 -0.0228 0
M  V30 57 H 4.2905 2.9171 0.2231 0
M  V30 58 H 5.2658 0.9626 -1.9279 0
M  V30 59 H 5.8943 2.5929 -1.6745 0
M  V30 60 H 7.3514 0.9088 -0.5995 0
M  V30 61 H 6.6262 1.9554 0.6329 0
M  V30 62 H 5.9956 0.3165 0.3757 0
M  V30 63 H -5.6232 2.3118 6.2771 0
M  V30 64 H -5.7256 0.5624 6.5607 0
M  V30 65 H -4.1822 1.3107 6.0081 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 5 7
M  V30 28 1 3 28
M  V30 29 1 4 29
M  V30 30 1 4 30
M  V30 31 1 5 31
M  V30 32 1 6 32
M  V30 33 1 6 33
M  V30 34 1 7 34
M  V30 35 1 8 35
M  V30 36 1 9 36
M  V30 37 1 9 37
M  V30 38 1 10 38
M  V30 39 1 11 39
M  V30 40 1 12 40
M  V30 41 1 12 41
M  V30 42 1 13 42
M  V30 43 1 13 43
M  V30 44 1 14 44
M  V30 45 1 14 45
M  V30 46 1 16 46
M  V30 47 1 16 47
M  V30 48 1 17 48
M  V30 49 1 18 49
M  V30 50 1 18 50
M  V30 51 1 19 51
M  V30 52 1 19 52
M  V30 53 1 19 53
M  V30 54 1 20 54
M  V30 55 1 20 55
M  V30 56 1 21 56
M  V30 57 1 21 57
M  V30 58 1 23 58
M  V30 59 1 23 59
M  V30 60 1 26 60
M  V30 61 1 26 61
M  V30 62 1 26 62
M  V30 63 1 27 63
M  V30 64 1 27 64
M  V30 65 1 27 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 7 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00929

>  <SMILES>
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC

$$$$
DB01332
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9931 -2.4013 -1.1587 0
M  V30 2 C -1.0029 -0.9908 -2.307 0 CFG=1
M  V30 3 C -2.5459 -3.1039 -1.8029 0
M  V30 4 N -2.2046 -0.2253 -2.0774 0
M  V30 5 C -0.2049 0.2813 -1.8866 0 CFG=1
M  V30 6 C -3.631 -2.0806 -1.9822 0
M  V30 7 C -3.4538 -0.7479 -2.0678 0
M  V30 8 C -1.6224 0.9652 -1.8292 0
M  V30 9 N 0.5224 0.2189 -0.5939 0
M  V30 10 C -4.6257 0.1639 -2.1589 0
M  V30 11 O -2.0698 2.0542 -1.5639 0
M  V30 12 C 1.4222 1.1874 -0.2059 0
M  V30 13 O -4.6951 1.1806 -2.8246 0
M  V30 14 O -5.6738 -0.2627 -1.4289 0
M  V30 15 O 1.7868 2.1204 -0.9056 0
M  V30 16 C 2.014 0.9767 1.1902 0
M  V30 17 N 1.2647 0.827 2.2488 0
M  V30 18 C 3.4665 0.8942 1.3702 0
M  V30 19 O -0.1028 0.9471 1.9621 0
M  V30 20 N 4.0262 0.5425 2.6021 0
M  V30 21 C 4.4095 1.1299 0.3843 0
M  V30 22 C -0.8213 0.9409 3.1911 0
M  V30 23 C 5.3321 0.53 2.5368 0
M  V30 24 S 5.9928 0.92 1.005 0
M  V30 25 N 6.1123 0.233 3.5795 0
M  V30 26 H -0.8641 -1.2649 -3.3596 0
M  V30 27 H -2.8806 -3.8605 -1.0862 0
M  V30 28 H -2.3525 -3.6084 -2.7549 0
M  V30 29 H 0.4278 0.6725 -2.6919 0
M  V30 30 H -4.6426 -2.4831 -1.9997 0
M  V30 31 H 0.2491 -0.4599 0.115 0
M  V30 32 H -6.336 0.4487 -1.5591 0
M  V30 33 H 4.2613 1.4214 -0.6461 0
M  V30 34 H -0.5152 1.7877 3.813 0
M  V30 35 H -0.6525 -2.0E-4 3.7233 0
M  V30 36 H -1.8873 1.0338 2.9677 0
M  V30 37 H 7.1205 0.2372 3.5216 0
M  V30 38 H 5.6874 0.0182 4.4723 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 5 8
M  V30 26 2 6 7
M  V30 27 1 23 24
M  V30 28 1 2 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 9 31
M  V30 34 1 14 32
M  V30 35 1 21 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 39 1 25 37
M  V30 40 1 25 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01332

>  <SMILES>
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

$$$$
DB01194
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.6615 1.2407 -1.7373 0
M  V30 2 O 0.5549 0.9259 -3.1454 0
M  V30 3 O 0.7001 2.5944 -1.237 0
M  V30 4 N -0.5698 0.3705 -0.9202 0
M  V30 5 C 2.1343 0.4251 -1.1963 0
M  V30 6 C -0.2911 -1.1127 -0.8811 0
M  V30 7 C -1.9434 0.7289 -1.3444 0
M  V30 8 S 3.6436 1.0542 -1.6301 0
M  V30 9 C 2.2069 -0.7486 -0.47 0
M  V30 10 C 0.9566 -1.4543 0.0256 0 CFG=1
M  V30 11 C -2.9091 0.5915 -0.1724 0
M  V30 12 C 4.4582 -0.228 -0.8352 0
M  V30 13 C 3.5713 -1.1278 -0.2675 0
M  V30 14 N 0.8186 -1.0401 1.4304 0
M  V30 15 C -4.2993 1.0934 -0.5411 0
M  V30 16 S 6.2346 -0.1793 -0.8813 0
M  V30 17 C -0.2675 -1.7197 2.1319 0
M  V30 18 O -5.1676 0.8614 0.5669 0
M  V30 19 O 6.6457 -0.9931 0.2386 0
M  V30 20 O 6.5877 -0.477 -2.2478 0
M  V30 21 N 6.7131 1.3937 -0.5537 0
M  V30 22 C -0.2413 -1.3426 3.6064 0
M  V30 23 C -6.4814 1.343 0.3152 0
M  V30 24 H -1.1697 -1.6495 -0.5106 0
M  V30 25 H -0.1224 -1.4737 -1.9041 0
M  V30 26 H -2.2553 0.0941 -2.1817 0
M  V30 27 H -1.9641 1.7686 -1.6924 0
M  V30 28 H 1.1312 -2.5368 -0.0265 0
M  V30 29 H -2.5386 1.1491 0.6973 0
M  V30 30 H -2.9785 -0.4516 0.1569 0
M  V30 31 H 3.9014 -2.0058 0.2772 0
M  V30 32 H 1.6936 -1.2169 1.9232 0
M  V30 33 H -4.2679 2.1657 -0.7667 0
M  V30 34 H -4.679 0.5544 -1.4167 0
M  V30 35 H -0.1654 -2.8069 2.0407 0
M  V30 36 H -1.2391 -1.4289 1.7221 0
M  V30 37 H 6.4332 2.0429 -1.2876 0
M  V30 38 H 6.4802 1.6844 0.3939 0
M  V30 39 H 0.6991 -1.6465 4.0783 0
M  V30 40 H -0.36 -0.2619 3.7407 0
M  V30 41 H -1.0598 -1.8399 4.1369 0
M  V30 42 H -7.0991 1.1331 1.1925 0
M  V30 43 H -6.9169 0.8332 -0.5495 0
M  V30 44 H -6.4674 2.4243 0.1481 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 10
M  V30 24 2 12 13
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 13 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 38 1 21 37
M  V30 39 1 21 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 42 1 22 41
M  V30 43 1 23 42
M  V30 44 1 23 43
M  V30 45 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01194

>  <SMILES>
CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

$$$$
DB01224
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.7264 3.7172 -1.2109 0
M  V30 2 C -2.4353 3.1863 -1.1833 0
M  V30 3 C -0.4846 3.835 0.5523 0
M  V30 4 C -2.8631 2.0514 -0.4711 0
M  V30 5 C -3.3716 3.979 -1.8668 0
M  V30 6 C -0.728 2.7745 1.4325 0
M  V30 7 C -0.0657 5.0675 1.0756 0
M  V30 8 N -2.0072 1.1083 0.118 0
M  V30 9 C -4.2308 1.7447 -0.459 0
M  V30 10 C -4.7296 3.6611 -1.8342 0
M  V30 11 C -1.0413 1.3914 0.95 0
M  V30 12 C -0.589 2.9598 2.818 0
M  V30 13 C 0.0792 5.2465 2.4541 0
M  V30 14 C -5.1609 2.5453 -1.1248 0
M  V30 15 N -0.2626 0.3404 1.4421 0
M  V30 16 C -0.1907 4.1952 3.3265 0
M  V30 17 C 1.2007 0.4442 1.5755 0
M  V30 18 C -0.6772 -1.0575 1.2361 0
M  V30 19 C 1.8773 -0.1335 0.3096 0
M  V30 20 C -6.0E-4 -1.6286 -0.0306 0
M  V30 21 N 1.4797 -1.5358 0.0278 0
M  V30 22 C 2.1185 -1.9957 -1.2241 0
M  V30 23 C 1.9678 -3.5 -1.5225 0
M  V30 24 O 2.6847 -4.266 -0.5548 0
M  V30 25 C 2.3613 -5.6585 -0.5566 0
M  V30 26 C 2.8043 -6.4024 -1.8195 0
M  V30 27 O 4.2248 -6.4152 -1.9248 0
M  V30 28 H -3.0484 4.8588 -2.4184 0
M  V30 29 H 0.1331 5.9069 0.4123 0
M  V30 30 H -4.5666 0.8544 0.0674 0
M  V30 31 H -5.4475 4.284 -2.3615 0
M  V30 32 H -0.7824 2.1324 3.4973 0
M  V30 33 H 0.3947 6.2109 2.8452 0
M  V30 34 H -6.2159 2.2859 -1.0996 0
M  V30 35 H -0.0835 4.3336 4.3995 0
M  V30 36 H 1.537 1.4752 1.7206 0
M  V30 37 H 1.5225 -0.1192 2.4602 0
M  V30 38 H -1.7668 -1.1517 1.1631 0
M  V30 39 H -0.3786 -1.6495 2.111 0
M  V30 40 H 1.6305 0.5073 -0.5478 0
M  V30 41 H 2.9631 -0.0868 0.4553 0
M  V30 42 H -0.3778 -1.0984 -0.9147 0
M  V30 43 H -0.3048 -2.6769 -0.1163 0
M  V30 44 H 3.1948 -1.7909 -1.154 0
M  V30 45 H 1.7312 -1.4236 -2.0769 0
M  V30 46 H 0.9145 -3.797 -1.5523 0
M  V30 47 H 2.4018 -3.6943 -2.5093 0
M  V30 48 H 1.2831 -5.7769 -0.3998 0
M  V30 49 H 2.8721 -6.0909 0.3104 0
M  V30 50 H 2.4615 -7.4409 -1.7749 0
M  V30 51 H 2.4 -5.9387 -2.7232 0
M  V30 52 H 4.4488 -6.8493 -2.7645 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 8 11
M  V30 28 1 10 14
M  V30 29 1 13 16
M  V30 30 1 20 21
M  V30 31 1 5 28
M  V30 32 1 7 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 20 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 23 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 26 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01224

>  <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

$$$$
DB01023
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.0728 2.0208 -0.1615 0
M  V30 2 C 1.8295 1.5964 -1.2942 0
M  V30 3 C 1.7929 2.2259 -2.5525 0
M  V30 4 C 0.8556 0.6278 -0.9651 0
M  V30 5 Cl 2.9486 3.4231 -3.0334 0
M  V30 6 C 0.7999 1.901 -3.4809 0
M  V30 7 C -0.1366 0.3205 -1.9246 0
M  V30 8 C 0.822 -0.1071 0.3874 0 CFG=1
M  V30 9 C -0.1638 0.9495 -3.1674 0
M  V30 10 C -0.4621 0.2201 1.1458 0
M  V30 11 C 1.0135 -1.6094 0.1897 0
M  V30 12 C -1.3419 -0.7385 1.5131 0
M  V30 13 C -0.6507 1.6467 1.4723 0
M  V30 14 C 0.0854 -2.5083 0.5889 0
M  V30 15 C 2.2926 -1.9996 -0.4343 0
M  V30 16 N -1.0775 -2.0625 1.1984 0
M  V30 17 C -2.599 -0.4888 2.306 0
M  V30 18 O 0.1639 2.3107 2.091 0
M  V30 19 O -1.8107 2.0896 0.9252 0
M  V30 20 C 0.2345 -4.0035 0.4726 0
M  V30 21 O 3.3839 -1.6559 -0.0113 0
M  V30 22 O 2.0546 -2.7173 -1.5612 0
M  V30 23 C -2.0796 3.4882 1.0974 0
M  V30 24 C 3.2391 -3.0741 -2.2735 0
M  V30 25 C -2.7938 3.7253 2.4146 0
M  V30 26 H 0.7744 2.3892 -4.4523 0
M  V30 27 H -0.9039 -0.4218 -1.7024 0
M  V30 28 H 1.6444 0.2177 1.0344 0
M  V30 29 H -0.9369 0.6965 -3.8894 0
M  V30 30 H -1.7482 -2.7633 1.5049 0
M  V30 31 H -2.7045 -1.2399 3.0972 0
M  V30 32 H -3.4746 -0.5555 1.6523 0
M  V30 33 H -2.6092 0.4856 2.8015 0
M  V30 34 H -0.3937 -4.3811 -0.3404 0
M  V30 35 H -0.0807 -4.4899 1.4028 0
M  V30 36 H 1.2649 -4.3211 0.2914 0
M  V30 37 H -2.7258 3.794 0.2681 0
M  V30 38 H -1.1616 4.0829 1.0257 0
M  V30 39 H 2.9433 -3.6459 -3.1573 0
M  V30 40 H 3.7725 -2.1772 -2.6039 0
M  V30 41 H 3.8847 -3.704 -1.6534 0
M  V30 42 H -3.0548 4.781 2.5301 0
M  V30 43 H -3.7093 3.1269 2.4686 0
M  V30 44 H -2.1674 3.4253 3.2607 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 7 9
M  V30 26 1 14 16
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 20 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 23 37
M  V30 39 1 23 38
M  V30 40 1 24 39
M  V30 41 1 24 40
M  V30 42 1 24 41
M  V30 43 1 25 42
M  V30 44 1 25 43
M  V30 45 1 25 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01023

>  <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

$$$$
DB01607
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.9867 2.6565 -3.4877 0
M  V30 2 C -2.8341 1.405 -3.6507 0
M  V30 3 C -4.5967 1.9801 -2.0437 0
M  V30 4 C -2.8955 0.4762 -2.624 0
M  V30 5 C -3.9328 0.8259 -1.6922 0
M  V30 6 C -1.9955 -0.7399 -2.4852 0 CFG=1
M  V30 7 C -2.2497 -1.8164 -3.5198 0
M  V30 8 C -0.5373 -0.2925 -2.4658 0
M  V30 9 O -1.4703 -2.6941 -3.8598 0
M  V30 10 O -3.5112 -1.8506 -4.002 0
M  V30 11 O 0.1288 -0.1031 -3.4807 0
M  V30 12 N -0.0319 -0.0442 -1.203 0
M  V30 13 C 1.3744 0.4008 -0.9857 0 CFG=2
M  V30 14 C 2.3349 -0.6574 -0.36 0
M  V30 15 C 1.6424 1.1887 0.329 0 CFG=2
M  V30 16 O 2.6364 -1.8135 -0.5359 0
M  V30 17 N 2.6326 0.1767 0.6692 0
M  V30 18 S 0.3708 1.0286 1.659 0
M  V30 19 C 2.7982 -0.2098 2.0557 0 CFG=2
M  V30 20 C 1.3857 -0.1613 2.684 0
M  V30 21 C 3.7962 0.7491 2.6962 0
M  V30 22 C 1.3457 0.3041 4.1437 0
M  V30 23 C 0.7016 -1.5356 2.5839 0
M  V30 24 O 3.9455 1.9357 2.4495 0
M  V30 25 O 4.5341 0.1607 3.6615 0
M  V30 26 H -2.158 1.4124 -4.497 0
M  V30 27 H -5.4143 2.4597 -1.5227 0
M  V30 28 H -4.1861 0.2545 -0.8067 0
M  V30 29 H -2.2171 -1.2199 -1.5212 0
M  V30 30 H -3.5051 -2.6016 -4.6326 0
M  V30 31 H -0.6413 -0.1362 -0.3954 0
M  V30 32 H 1.8025 0.8875 -1.87 0
M  V30 33 H 2.0627 2.1905 0.2053 0
M  V30 34 H 3.223 -1.2206 2.0845 0
M  V30 35 H 1.9509 -0.3546 4.777 0
M  V30 36 H 0.3247 0.2849 4.5443 0
M  V30 37 H 1.7228 1.3255 4.2671 0
M  V30 38 H -0.3181 -1.5114 2.9868 0
M  V30 39 H 0.6418 -1.9001 1.553 0
M  V30 40 H 1.2589 -2.2833 3.1606 0
M  V30 41 H 5.1345 0.8716 3.9746 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 4 5
M  V30 26 1 15 17
M  V30 27 1 19 20
M  V30 28 1 2 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 10 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 15 33
M  V30 36 1 19 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 25 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 13 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01607

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O

$$$$
DB00933
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.2451 3.4355 -3.1898 0 CFG=1
M  V30 2 O 0.1426 4.0498 -4.5028 0
M  V30 3 C 1.0894 2.2932 -2.7604 0
M  V30 4 C 0.0954 4.6649 -1.9032 0
M  V30 5 C 0.9272 1.4156 -1.676 0
M  V30 6 C 2.265 2.26 -3.4968 0
M  V30 7 C 1.927 0.4963 -1.2778 0
M  V30 8 C 3.2655 1.3618 -3.1425 0
M  V30 9 N 1.7515 -0.3828 -0.1681 0
M  V30 10 C 3.1047 0.4848 -2.052 0
M  V30 11 C 2.5999 -1.4823 0.1569 0
M  V30 12 C 0.6435 -0.0824 0.7707 0
M  V30 13 S 4.4805 -0.5921 -1.7384 0
M  V30 14 C 3.8408 -1.6746 -0.4838 0
M  V30 15 C 2.2462 -2.4499 1.1256 0
M  V30 16 C -0.6572 -0.7991 0.3672 0
M  V30 17 C 4.6749 -2.7594 -0.1449 0
M  V30 18 C 3.0756 -3.5293 1.4552 0
M  V30 19 C -1.9167 -0.241 1.0793 0 CFG=1
M  V30 20 C 4.2957 -3.683 0.8211 0
M  V30 21 N -3.1479 -0.9781 0.693 0
M  V30 22 C -1.7349 -0.3 2.6134 0
M  V30 23 C -4.3395 -0.4442 1.3765 0
M  V30 24 C -3.3921 -0.9768 -0.7535 0
M  V30 25 C -2.9627 0.1997 3.3652 0
M  V30 26 C -4.2062 -0.5318 2.8928 0
M  V30 27 H -0.0843 4.2274 -0.9183 0
M  V30 28 H 1.1291 5.0113 -1.9789 0
M  V30 29 H -0.58 5.5116 -2.0477 0
M  V30 30 H -0.0255 1.4558 -1.1592 0
M  V30 31 H 2.4093 2.9211 -4.3484 0
M  V30 32 H 4.1806 1.3442 -3.732 0
M  V30 33 H 0.4791 1.0008 0.8372 0
M  V30 34 H 0.9276 -0.3386 1.7983 0
M  V30 35 H 1.2994 -2.4101 1.6534 0
M  V30 36 H -0.5721 -1.8742 0.5636 0
M  V30 37 H -0.7774 -0.7043 -0.7168 0
M  V30 38 H 5.6335 -2.8901 -0.6435 0
M  V30 39 H 2.7568 -4.248 2.206 0
M  V30 40 H -2.029 0.8132 0.7882 0
M  V30 41 H 4.9464 -4.5166 1.0691 0
M  V30 42 H -0.8842 0.315 2.9254 0
M  V30 43 H -1.5155 -1.3307 2.9217 0
M  V30 44 H -4.5221 0.5969 1.0791 0
M  V30 45 H -5.2254 -1.0237 1.0882 0
M  V30 46 H -4.3512 -1.4541 -0.9872 0
M  V30 47 H -3.4069 0.0379 -1.1665 0
M  V30 48 H -2.6406 -1.5676 -1.2854 0
M  V30 49 H -3.0819 1.2771 3.1972 0
M  V30 50 H -2.8276 0.0552 4.4428 0
M  V30 51 H -5.0939 -0.1008 3.3695 0
M  V30 52 H -4.1561 -1.5838 3.2007 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 8 10
M  V30 27 1 13 14
M  V30 28 1 18 20
M  V30 29 1 25 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 12 33
M  V30 37 1 12 34
M  V30 38 1 15 35
M  V30 39 1 16 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 22 42
M  V30 46 1 22 43
M  V30 47 1 23 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00933

>  <SMILES>
CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2

$$$$
DB01589
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.3345 4.0912 2.1693 0
M  V30 2 C -0.289 2.9673 1.3948 0
M  V30 3 C -0.617 1.6153 1.3774 0
M  V30 4 C 0.8893 3.413 0.806 0
M  V30 5 C 0.2364 0.6958 0.7459 0
M  V30 6 C 1.7434 2.5001 0.1814 0
M  V30 7 C -0.1209 -0.748 0.8182 0
M  V30 8 C 1.4219 1.1342 0.1249 0
M  V30 9 N 0.716 -1.6858 1.1119 0
M  V30 10 C -1.5245 -1.1352 0.5352 0
M  V30 11 N 2.3142 0.2479 -0.5615 0
M  V30 12 C 2.1123 -1.3213 1.3718 0
M  V30 13 C -2.2479 -1.8758 1.47 0
M  V30 14 C -2.1211 -0.7652 -0.6758 0
M  V30 15 C 2.7383 -0.9587 0.0221 0
M  V30 16 C 2.6143 0.5936 -1.982 0
M  V30 17 F -1.7145 -2.2036 2.6557 0
M  V30 18 C -3.5641 -2.247 1.2077 0
M  V30 19 C -3.4409 -1.1394 -0.9388 0
M  V30 20 S 3.86 -2.0211 -0.6566 0
M  V30 21 C 1.5286 0.1637 -2.9693 0
M  V30 22 C -4.1615 -1.8794 0.0013 0
M  V30 23 F 1.2907 -1.1621 -2.9391 0
M  V30 24 F 0.3576 0.7968 -2.716 0
M  V30 25 F 1.8873 0.4878 -4.2341 0
M  V30 26 H -1.522 1.2806 1.8791 0
M  V30 27 H 1.1559 4.467 0.8378 0
M  V30 28 H 2.6743 2.874 -0.2387 0
M  V30 29 H 2.2029 -0.4982 2.0902 0
M  V30 30 H 2.6145 -2.1826 1.8258 0
M  V30 31 H -1.5654 -0.2072 -1.4246 0
M  V30 32 H 2.7695 1.6729 -2.0758 0
M  V30 33 H 3.5615 0.141 -2.2859 0
M  V30 34 H -4.1154 -2.8195 1.9474 0
M  V30 35 H -3.9058 -0.8619 -1.8825 0
M  V30 36 H -5.1878 -2.1727 -0.2079 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 6 8
M  V30 26 1 12 15
M  V30 27 1 19 22
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01589

>  <SMILES>
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

$$$$
DB01523
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.6535 -0.3998 1.6001 0
M  V30 2 C 5.2357 -0.257 0.6361 0
M  V30 3 C 4.5783 0.9681 0.5504 0
M  V30 4 C 4.7551 -1.3639 -0.0578 0
M  V30 5 C 3.4261 1.0862 -0.2309 0
M  V30 6 C 3.6034 -1.2461 -0.8392 0
M  V30 7 C 2.9163 -0.024 -0.922 0
M  V30 8 C 1.6765 0.1145 -1.7818 0
M  V30 9 C 0.6511 -0.9571 -1.5534 0
M  V30 10 N 0.4516 -1.9863 -2.3556 0
M  V30 11 N -0.2194 -1.0027 -0.4835 0
M  V30 12 C -0.5583 -2.719 -1.7938 0
M  V30 13 C -1.0048 -2.1286 -0.6164 0
M  V30 14 C -0.3107 -0.0454 0.6077 0
M  V30 15 C -1.1441 -3.9075 -2.2494 0
M  V30 16 C -2.0389 -2.669 0.1587 0
M  V30 17 C -1.333 1.0614 0.3106 0
M  V30 18 C -2.1799 -4.4634 -1.4828 0
M  V30 19 C -2.623 -3.8563 -0.2976 0
M  V30 20 N -1.5764 1.9831 1.4399 0
M  V30 21 N -2.8136 -5.7081 -1.9354 0 CHG=1
M  V30 22 C -2.7309 2.8499 1.1372 0
M  V30 23 C -0.3807 2.7182 1.8837 0
M  V30 24 O -2.3937 -6.2253 -2.98 0
M  V30 25 O -3.7345 -6.1697 -1.2455 0 CHG=-1
M  V30 26 C -3.1923 3.7034 2.3143 0
M  V30 27 C 0.2364 3.6817 0.8746 0
M  V30 28 H 4.9609 1.8345 1.0835 0
M  V30 29 H 5.2707 -2.3188 -3.0E-4 0
M  V30 30 H 2.9335 2.0538 -0.297 0
M  V30 31 H 3.2429 -2.1173 -1.3861 0
M  V30 32 H 1.2103 1.0946 -1.6243 0
M  V30 33 H 1.9911 0.0939 -2.8329 0
M  V30 34 H 0.6888 0.3598 0.7772 0
M  V30 35 H -0.5864 -0.599 1.5126 0
M  V30 36 H -0.7876 -4.359 -3.169 0
M  V30 37 H -2.3806 -2.1966 1.0748 0
M  V30 38 H -1.0381 1.6152 -0.5893 0
M  V30 39 H -2.2815 0.5678 0.0582 0
M  V30 40 H -3.4286 -4.2968 0.2888 0
M  V30 41 H -2.5303 3.4938 0.2726 0
M  V30 42 H -3.5829 2.2151 0.8615 0
M  V30 43 H -0.6115 3.2715 2.8015 0
M  V30 44 H 0.3882 2.0051 2.2017 0
M  V30 45 H -4.1419 4.1912 2.07 0
M  V30 46 H -2.4732 4.4927 2.5531 0
M  V30 47 H -3.3515 3.0915 3.2083 0
M  V30 48 H 1.1224 4.1547 1.3115 0
M  V30 49 H -0.4579 4.4807 0.5986 0
M  V30 50 H 0.5562 3.1681 -0.0361 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 6 7
M  V30 28 2 12 13
M  V30 29 1 18 19
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 19 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01523

>  <SMILES>
CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC(=C2)[N+]([O-])=O

$$$$
DB01162
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0794 5.177 -2.0683 0
M  V30 2 C -0.6063 4.1627 -2.2436 0
M  V30 3 N -1.064 3.4182 -1.1723 0
M  V30 4 C -0.9943 3.7732 -3.6866 0 CFG=1
M  V30 5 C -1.7585 2.1319 -1.2298 0
M  V30 6 C -0.5952 3.7383 0.1775 0
M  V30 7 O -0.8283 2.4028 -4.0605 0
M  V30 8 C -2.4282 4.1651 -4.0354 0
M  V30 9 C -0.8269 0.9908 -0.7805 0
M  V30 10 C 0.3682 2.6516 0.6929 0
M  V30 11 C -1.7839 2.1397 -5.0933 0
M  V30 12 C -3.0059 2.9426 -4.7145 0
M  V30 13 N -0.1943 1.3051 0.5086 0
M  V30 14 C 0.4126 0.2647 1.19 0
M  V30 15 N 1.254 0.5518 2.1917 0
M  V30 16 N 0.1277 -0.9945 0.8284 0
M  V30 17 C 1.8356 -0.4617 2.8449 0
M  V30 18 C 0.6906 -2.0036 1.5 0
M  V30 19 N 2.6939 -0.0773 3.8654 0
M  V30 20 C 1.5735 -1.8013 2.5569 0
M  V30 21 C 0.3809 -3.3065 1.1298 0
M  V30 22 C 2.1211 -2.9119 3.2472 0
M  V30 23 C 0.9212 -4.4156 1.7922 0
M  V30 24 C 1.7982 -4.2158 2.8704 0
M  V30 25 O 0.6501 -5.7218 1.4679 0
M  V30 26 O 2.2828 -5.3456 3.4774 0
M  V30 27 C -0.23 -5.9633 0.3793 0
M  V30 28 C 3.0899 -5.1812 4.6346 0
M  V30 29 H -0.3131 4.3396 -4.337 0
M  V30 30 H -2.1658 1.9204 -2.2141 0
M  V30 31 H -2.6136 2.1998 -0.5454 0
M  V30 32 H -0.1034 4.7152 0.2147 0
M  V30 33 H -1.4793 3.7924 0.8246 0
M  V30 34 H -2.4223 5.0213 -4.7202 0
M  V30 35 H -3.0233 4.4623 -3.1655 0
M  V30 36 H -0.0465 0.8345 -1.5356 0
M  V30 37 H -1.4338 0.0794 -0.7225 0
M  V30 38 H 1.318 2.7193 0.1475 0
M  V30 39 H 0.5664 2.8665 1.7499 0
M  V30 40 H -1.3642 2.473 -6.0489 0
M  V30 41 H -1.9837 1.0663 -5.1491 0
M  V30 42 H -3.6147 2.3802 -3.9974 0
M  V30 43 H -3.6402 3.1812 -5.5726 0
M  V30 44 H 2.7386 0.9306 3.9613 0
M  V30 45 H 3.5664 -0.5753 3.9555 0
M  V30 46 H -0.307 -3.4284 0.2993 0
M  V30 47 H 2.7885 -2.7235 4.0805 0
M  V30 48 H -1.2285 -5.5624 0.5824 0
M  V30 49 H -0.3254 -7.0469 0.2606 0
M  V30 50 H 0.1767 -5.5615 -0.5544 0
M  V30 51 H 4.0265 -4.669 4.3913 0
M  V30 52 H 3.344 -6.1773 5.0095 0
M  V30 53 H 2.5455 -4.6566 5.4268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 10 13
M  V30 29 1 11 12
M  V30 30 1 18 20
M  V30 31 2 23 24
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 10 39
M  V30 43 1 11 40
M  V30 44 1 11 41
M  V30 45 1 12 42
M  V30 46 1 12 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 21 46
M  V30 50 1 22 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 56 1 28 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01162

>  <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1

$$$$
DB01007
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.779 -0.2516 -0.5871 0
M  V30 2 C -2.5264 -1.2101 -1.2937 0
M  V30 3 C -1.1659 -0.8927 -1.1236 0
M  V30 4 C -2.9175 -2.3125 -2.0593 0
M  V30 5 C -0.2112 -1.7033 -1.7684 0
M  V30 6 C -0.7182 0.3123 -0.3057 0 CFG=1
M  V30 7 C -1.9525 -3.1054 -2.6722 0
M  V30 8 C -0.6015 -2.8045 -2.5332 0
M  V30 9 O 0.5914 0.0666 0.2351 0
M  V30 10 C -0.6385 1.5569 -1.2043 0
M  V30 11 Cl -2.4327 -4.4617 -3.6142 0
M  V30 12 C 0.5488 -0.4886 1.5504 0
M  V30 13 N -0.6152 2.7787 -0.4189 0
M  V30 14 C 1.9247 -0.8777 1.9843 0
M  V30 15 C -1.7056 3.5209 -0.0662 0
M  V30 16 C 0.4902 3.3898 0.0997 0
M  V30 17 C 2.8554 -0.0437 2.5643 0
M  V30 18 C 2.4766 -2.198 1.836 0
M  V30 19 N -1.3608 4.5591 0.6612 0
M  V30 20 C 0.0046 4.4876 0.7705 0
M  V30 21 Cl 2.6739 1.6281 2.9341 0
M  V30 22 S 4.3258 -0.7999 2.9332 0
M  V30 23 C 3.767 -2.2926 2.3122 0
M  V30 24 H -3.9715 -2.5498 -2.1808 0
M  V30 25 H 0.8522 -1.4817 -1.6764 0
M  V30 26 H -1.4109 0.4919 0.5255 0
M  V30 27 H 0.1534 -3.4194 -3.0176 0
M  V30 28 H -1.5008 1.6339 -1.8772 0
M  V30 29 H 0.2699 1.5527 -1.819 0
M  V30 30 H -0.1 -1.3732 1.5579 0
M  V30 31 H 0.1198 0.2462 2.2417 0
M  V30 32 H -2.717 3.2654 -0.356 0
M  V30 33 H 1.4916 3.0033 -0.0314 0
M  V30 34 H 1.9478 -3.0363 1.3972 0
M  V30 35 H 0.5646 5.2282 1.3269 0
M  V30 36 H 4.4094 -3.1627 2.3237 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 7 8
M  V30 24 1 19 20
M  V30 25 1 22 23
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 8 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 20 35
M  V30 38 1 23 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01007

>  <SMILES>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

$$$$
DB01198
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.7304 1.0551 5.9362 0
M  V30 2 C 0.5576 0.0219 4.5793 0
M  V30 3 C -0.43 0.2383 3.6364 0
M  V30 4 C 1.4089 -1.0551 4.3914 0
M  V30 5 N -0.6123 -0.5415 2.5412 0
M  V30 6 C 1.2389 -1.8741 3.2712 0
M  V30 7 C 0.2176 -1.597 2.3648 0
M  V30 8 N 0.0063 -2.3807 1.2209 0
M  V30 9 C 0.4932 -3.657 0.9701 0
M  V30 10 C -0.8728 -1.9072 0.1588 0 CFG=1
M  V30 11 O 1.23 -4.3486 1.6502 0
M  V30 12 C -0.078 -4.0791 -0.3165 0
M  V30 13 O -0.2604 -0.7864 -0.4707 0
M  V30 14 C -0.8854 -3.0719 -0.8013 0
M  V30 15 N 0.1349 -5.2574 -0.9345 0
M  V30 16 C -1.1369 0.1274 -0.9537 0
M  V30 17 N -1.5507 -3.1744 -1.9745 0
M  V30 18 C -0.5314 -5.3661 -2.1107 0
M  V30 19 O -2.3542 0.0109 -0.885 0
M  V30 20 N -0.5018 1.2083 -1.5248 0
M  V30 21 C -1.3509 -4.3544 -2.6173 0
M  V30 22 C 0.9493 1.376 -1.6038 0
M  V30 23 C -1.2768 2.2873 -2.1298 0
M  V30 24 C 1.3755 2.7676 -1.0954 0
M  V30 25 C -0.8153 3.6633 -1.6131 0
M  V30 26 N 0.6429 3.8588 -1.7741 0
M  V30 27 C 1.0487 5.1594 -1.2442 0
M  V30 28 H -1.1272 1.0664 3.7289 0
M  V30 29 H 2.2032 -1.2688 5.101 0
M  V30 30 H 1.9196 -2.7073 3.1319 0
M  V30 31 H -1.8743 -1.7306 0.5714 0
M  V30 32 H -0.3927 -6.2983 -2.6486 0
M  V30 33 H -1.8712 -4.4721 -3.5625 0
M  V30 34 H 1.4758 0.6049 -1.0343 0
M  V30 35 H 1.2301 1.2568 -2.6572 0
M  V30 36 H -1.1288 2.2227 -3.2147 0
M  V30 37 H -2.3467 2.1606 -1.9358 0
M  V30 38 H 1.2066 2.8165 -0.011 0
M  V30 39 H 2.4521 2.8831 -1.268 0
M  V30 40 H -1.0943 3.7579 -0.5549 0
M  V30 41 H -1.355 4.4398 -2.1683 0
M  V30 42 H 0.5321 5.9674 -1.7741 0
M  V30 43 H 0.8353 5.2574 -0.1736 0
M  V30 44 H 2.1219 5.3179 -1.3977 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 2 12 14
M  V30 29 1 18 21
M  V30 30 1 25 26
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 10 31
M  V30 35 1 18 32
M  V30 36 1 21 33
M  V30 37 1 22 34
M  V30 38 1 22 35
M  V30 39 1 23 36
M  V30 40 1 23 37
M  V30 41 1 24 38
M  V30 42 1 24 39
M  V30 43 1 25 40
M  V30 44 1 25 41
M  V30 45 1 27 42
M  V30 46 1 27 43
M  V30 47 1 27 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01198

>  <SMILES>
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

$$$$
DB01155
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.8834 -2.1694 2.8129 0
M  V30 2 C 0.2579 -1.0789 2.3441 0
M  V30 3 C 0.1999 -0.7981 0.9733 0
M  V30 4 C -0.35 -0.2362 3.2638 0
M  V30 5 N -0.4601 0.306 0.5393 0
M  V30 6 N 0.7856 -1.5815 0.0132 0
M  V30 7 C -1.017 0.8919 2.7979 0
M  V30 8 C -1.0542 1.145 1.4276 0
M  V30 9 C 0.5349 -1.3186 -1.3961 0
M  V30 10 C 1.4988 -2.832 0.2469 0
M  V30 11 C -1.6853 1.8131 3.7445 0
M  V30 12 N -1.7326 2.3058 0.9657 0
M  V30 13 C 1.2894 -2.4358 -2.0746 0
M  V30 14 C 2.1004 -3.2501 -1.102 0 CFG=1
M  V30 15 O -1.5815 1.608 4.9482 0
M  V30 16 C -2.4529 2.9586 3.1875 0
M  V30 17 C -2.418 3.1099 1.8533 0
M  V30 18 C -1.8253 2.5712 -0.4792 0
M  V30 19 N 1.2994 -2.7085 -3.3438 0
M  V30 20 C 3.5767 -2.8842 -1.2456 0
M  V30 21 C -3.2339 3.8734 4.0407 0
M  V30 22 C -0.5985 2.8545 -1.3097 0
M  V30 23 C -1.5983 3.942 -1.0687 0
M  V30 24 O 0.4876 -1.8042 -4.0426 0
M  V30 25 N 4.4218 -3.6998 -0.3727 0
M  V30 26 O -3.5214 3.7233 5.2132 0
M  V30 27 O -3.6532 4.979 3.3913 0
M  V30 28 C 0.515 -2.1489 -5.4229 0
M  V30 29 H -0.2999 -0.4682 4.3231 0
M  V30 30 H 0.9482 -0.3556 -1.7121 0
M  V30 31 H -0.5293 -1.3918 -1.6416 0
M  V30 32 H 2.2736 -2.7208 1.0125 0
M  V30 33 H 0.7891 -3.597 0.5849 0
M  V30 34 H 1.9449 -4.3187 -1.2882 0
M  V30 35 H -2.9619 3.9152 1.3658 0
M  V30 36 H -2.59 1.9558 -0.9485 0
M  V30 37 H 3.9058 -3.0234 -2.282 0
M  V30 38 H 3.7345 -1.8259 -1.0056 0
M  V30 39 H -0.5487 2.4056 -2.2943 0
M  V30 40 H 0.3572 2.9151 -0.8026 0
M  V30 41 H -1.3004 4.7535 -0.4157 0
M  V30 42 H -2.2283 4.2452 -1.8964 0
M  V30 43 H 5.3925 -3.4017 -0.4766 0
M  V30 44 H 4.3986 -4.6707 -0.6863 0
M  V30 45 H -4.1365 5.474 4.0877 0
M  V30 46 H 0.1231 -3.1602 -5.5684 0
M  V30 47 H 1.5361 -2.0797 -5.8101 0
M  V30 48 H -0.1176 -1.4435 -5.9678 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 7 8
M  V30 29 1 13 14
M  V30 30 2 16 17
M  V30 31 1 22 23
M  V30 32 1 4 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 14 34
M  V30 38 1 17 35
M  V30 39 1 18 36
M  V30 40 1 20 37
M  V30 41 1 20 38
M  V30 42 1 22 39
M  V30 43 1 22 40
M  V30 44 1 23 41
M  V30 45 1 23 42
M  V30 46 1 25 43
M  V30 47 1 25 44
M  V30 48 1 27 45
M  V30 49 1 28 46
M  V30 50 1 28 47
M  V30 51 1 28 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01155

>  <SMILES>
CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

$$$$
DB01150
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.97 -1.0509 -0.5657 0
M  V30 2 C 0.182 -1.6409 0.6984 0 CFG=1
M  V30 3 C -0.8925 -2.6158 -1.5083 0
M  V30 4 N 1.4357 -1.9134 0.0424 0
M  V30 5 C 0.9489 -0.5764 1.5419 0 CFG=1
M  V30 6 C 0.5203 -3.1278 -1.778 0
M  V30 7 C 1.5841 -2.7211 -1.0388 0
M  V30 8 C 2.2296 -1.22 0.8843 0
M  V30 9 N 0.7062 0.8526 1.1969 0
M  V30 10 C 0.669 -4.0496 -2.9139 0
M  V30 11 C 2.9754 -3.0978 -1.3958 0
M  V30 12 O 3.4292 -1.137 0.9846 0
M  V30 13 C 0.9072 1.8719 2.1041 0
M  V30 14 C -0.3194 -4.6347 -3.6114 0
M  V30 15 O 3.4817 -4.1967 -1.2629 0
M  V30 16 O 3.6337 -2.0514 -1.9246 0
M  V30 17 O 1.2661 1.6613 3.2631 0
M  V30 18 C 0.6048 3.293 1.5559 0 CFG=2
M  V30 19 C -0.0775 -5.5754 -4.7509 0
M  V30 20 N 1.5323 4.2662 2.1576 0
M  V30 21 C -0.8412 3.6909 1.7952 0
M  V30 22 C -1.4267 3.6023 3.0696 0
M  V30 23 C -1.6146 4.1906 0.7331 0
M  V30 24 C -2.7545 3.9843 3.27 0
M  V30 25 C -2.9434 4.5738 0.9347 0
M  V30 26 C -3.5022 4.465 2.2031 0
M  V30 27 O -4.794 4.8273 2.4448 0
M  V30 28 H -0.185 -2.4862 1.2931 0
M  V30 29 H -1.4073 -2.3939 -2.4488 0
M  V30 30 H -1.4694 -3.3795 -0.9747 0
M  V30 31 H 0.8789 -0.7633 2.6196 0
M  V30 32 H 0.3681 1.084 0.2677 0
M  V30 33 H 1.6878 -4.3036 -3.2089 0
M  V30 34 H -1.3662 -4.466 -3.3763 0
M  V30 35 H 4.5562 -2.3658 -2.0163 0
M  V30 36 H 0.806 3.2812 0.4777 0
M  V30 37 H -0.5433 -5.184 -5.6605 0
M  V30 38 H 0.9883 -5.7239 -4.9504 0
M  V30 39 H -0.522 -6.5504 -4.5284 0
M  V30 40 H 1.1367 5.2004 2.071 0
M  V30 41 H 1.579 4.0673 3.16 0
M  V30 42 H -0.8537 3.2338 3.9194 0
M  V30 43 H -1.1852 4.2897 -0.2619 0
M  V30 44 H -3.2016 3.9091 4.2575 0
M  V30 45 H -3.5197 4.9546 0.0973 0
M  V30 46 H -5.186 5.1528 1.6181 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 5 8
M  V30 28 2 6 7
M  V30 29 1 25 26
M  V30 30 1 2 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 5 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 24 44
M  V30 47 1 25 45
M  V30 48 1 27 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01150

>  <SMILES>
[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

$$$$
DB01632
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.0055 1.257 -2.5992 0 CFG=2
M  V30 2 O -1.2049 0.0831 -3.4978 0
M  V30 3 O -0.6974 2.6345 -3.3141 0
M  V30 4 O 0.1642 1.1066 -1.5216 0
M  V30 5 O -2.3042 1.5517 -1.7131 0
M  V30 6 P -0.5852 4.0623 -2.6537 0
M  V30 7 C 5.0E-4 0.1326 -0.5198 0 CFG=1
M  V30 8 O 0.1226 5.1034 -3.4506 0
M  V30 9 O 0.0622 3.8755 -1.2056 0
M  V30 10 O -2.0801 4.5072 -2.3156 0
M  V30 11 O 1.2859 -0.358 -0.1024 0
M  V30 12 C -0.6457 0.739 0.7299 0 CFG=2
M  V30 13 C 1.2442 -0.5475 1.3315 0 CFG=1
M  V30 14 O -0.1157 2.0432 1.0515 0
M  V30 15 C -0.181 -0.2351 1.7934 0 CFG=1
M  V30 16 C 1.6821 -1.9704 1.6707 0
M  V30 17 O -0.209 0.3527 3.0909 0
M  V30 18 O 0.8057 -2.9092 1.0574 0
M  V30 19 P 1.0695 -4.4508 1.385 0
M  V30 20 O 2.4507 -4.9667 1.1909 0
M  V30 21 O -0.0289 -5.197 0.5008 0
M  V30 22 O 0.4894 -4.6471 2.8571 0
M  V30 23 H -3.1181 1.5391 -2.2535 0
M  V30 24 H -0.5702 -0.7286 -0.8871 0
M  V30 25 H 1.0191 4.0824 -1.2289 0
M  V30 26 H -2.1532 5.4804 -2.308 0
M  V30 27 H -1.7328 0.8315 0.6744 0
M  V30 28 H 1.9608 0.1545 1.7747 0
M  V30 29 H -0.2018 2.5845 0.2369 0
M  V30 30 H -0.817 -1.1267 1.7965 0
M  V30 31 H 1.6817 -2.1231 2.755 0
M  V30 32 H 2.691 -2.1483 1.2836 0
M  V30 33 H -0.0513 1.3094 2.9389 0
M  V30 34 H 0.255 -5.2541 -0.4294 0
M  V30 35 H 0.6135 -5.5631 3.1618 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 13 15
M  V30 23 1 5 23
M  V30 24 1 7 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 21 34
M  V30 35 1 22 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 7 12 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01632

>  <SMILES>
O[C@H]1[C@@H](O)[C@@H](OP(O)(=O)OP(O)(O)=O)O[C@@H]1COP(O)(O)=O

$$$$
DB01689
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9325 -2.1654 0.2404 0
M  V30 2 O 4.7098 -2.0079 1.4479 0
M  V30 3 O 4.5882 -2.2374 -1.0461 0
M  V30 4 N 3.0562 -3.5754 0.4119 0
M  V30 5 C 2.6259 -0.9277 0.1369 0
M  V30 6 C 2.5574 -3.9389 1.7425 0
M  V30 7 C 1.8173 -0.8754 -1.0283 0
M  V30 8 C 2.4012 -0.0078 1.1895 0
M  V30 9 C 1.7588 -5.2207 1.6486 0
M  V30 10 C 0.8074 0.1028 -1.1178 0
M  V30 11 C 1.989 -1.7876 -2.2161 0
M  V30 12 C 1.3689 0.9457 1.0565 0
M  V30 13 C 3.1993 0.0397 2.4653 0
M  V30 14 O 1.7046 -5.9764 0.6897 0
M  V30 15 O 1.0891 -5.5062 2.7831 0
M  V30 16 C 0.5677 1.0022 -0.0799 0
M  V30 17 N -0.4553 1.9511 -0.2628 0
M  V30 18 C -1.1271 2.6478 0.7281 0
M  V30 19 O -0.9353 2.5397 1.9372 0
M  V30 20 C -2.14 3.6531 0.1948 0
M  V30 21 C -3.0604 3.1136 -0.8825 0
M  V30 22 C -4.0004 2.0924 -0.6283 0
M  V30 23 C -2.9607 3.6462 -2.1811 0
M  V30 24 C -4.7879 1.6096 -1.6862 0
M  V30 25 C -4.1618 1.4701 0.7332 0
M  V30 26 C -3.7598 3.1633 -3.216 0
M  V30 27 C -4.67 2.1421 -2.9694 0
M  V30 28 H 3.3205 -4.3301 -0.2235 0
M  V30 29 H 1.9083 -3.1476 2.1273 0
M  V30 30 H 3.3947 -4.1227 2.4217 0
M  V30 31 H 0.193 0.1485 -2.0157 0
M  V30 32 H 2.051 -2.8357 -1.9151 0
M  V30 33 H 1.1307 -1.7208 -2.8946 0
M  V30 34 H 2.8762 -1.5031 -2.7891 0
M  V30 35 H 1.2132 1.661 1.8615 0
M  V30 36 H 4.2432 0.2909 2.2561 0
M  V30 37 H 2.8245 0.8111 3.1479 0
M  V30 38 H 3.1227 -0.9089 3.0045 0
M  V30 39 H 0.6315 -6.3517 2.5888 0
M  V30 40 H -0.8042 2.0566 -1.2086 0
M  V30 41 H -1.571 4.5132 -0.1796 0
M  V30 42 H -2.7466 4.0265 1.0282 0
M  V30 43 H -2.2565 4.4476 -2.3978 0
M  V30 44 H -5.5084 0.8122 -1.5136 0
M  V30 45 H -4.1928 2.2359 1.514 0
M  V30 46 H -5.1008 0.9103 0.8041 0
M  V30 47 H -3.3393 0.7765 0.9312 0
M  V30 48 H -3.6738 3.5855 -4.214 0
M  V30 49 H -5.2941 1.762 -3.7741 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 12 16
M  V30 28 1 26 27
M  V30 29 1 4 28
M  V30 30 1 6 29
M  V30 31 1 6 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 11 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 13 37
M  V30 39 1 13 38
M  V30 40 1 15 39
M  V30 41 1 17 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 23 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 25 47
M  V30 49 1 26 48
M  V30 50 1 27 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01689

>  <SMILES>
CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O

$$$$
DB01046
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.1804 -2.7029 -3.26 0
M  V30 2 C -2.2425 -2.7113 -2.2649 0
M  V30 3 F -1.034 -2.8598 -2.8714 0
M  V30 4 C -2.3075 -1.3332 -1.522 0 CFG=1
M  V30 5 C -2.5092 -3.928 -1.3777 0
M  V30 6 O -2.0963 -0.2721 -2.4783 0
M  V30 7 O -3.6049 -1.1505 -0.9402 0
M  V30 8 C -1.257 -1.2689 -0.3869 0
M  V30 9 C -2.5041 -5.2286 -2.1886 0
M  V30 10 C -2.064 1.0105 -1.8748 0 CFG=1
M  V30 11 C -1.0826 0.1401 0.2001 0
M  V30 12 C -2.7631 -6.4414 -1.2943 0
M  V30 13 C -0.8559 1.1157 -0.9456 0 CFG=2
M  V30 14 C -1.8538 2.1379 -2.8678 0
M  V30 15 C -2.7595 -7.7342 -2.0943 0
M  V30 16 C -0.7907 2.6119 -0.6247 0 CFG=2
M  V30 17 C -1.2802 3.1911 -1.9522 0
M  V30 18 C 0.5977 3.1612 -0.2889 0
M  V30 19 O -1.2128 4.3775 -2.2508 0
M  V30 20 C 1.2055 2.5841 0.9883 0
M  V30 21 C 2.479 3.3349 1.3866 0
M  V30 22 C 3.0962 2.7474 2.657 0
M  V30 23 C 4.3692 3.4955 3.0547 0
M  V30 24 C 4.9844 2.9103 4.3244 0
M  V30 25 C 6.2392 3.6394 4.7223 0
M  V30 26 O 6.7676 4.5779 4.1524 0
M  V30 27 O 6.7775 3.1313 5.8488 0
M  V30 28 H -3.4818 -3.8222 -0.8835 0
M  V30 29 H -1.7396 -4.0015 -0.6018 0
M  V30 30 H -4.2297 -1.3443 -1.6648 0
M  V30 31 H -0.2832 -1.5901 -0.7781 0
M  V30 32 H -1.5294 -1.9458 0.4306 0
M  V30 33 H -1.537 -5.345 -2.6926 0
M  V30 34 H -3.2722 -5.1802 -2.9698 0
M  V30 35 H -3.0042 1.1951 -1.3352 0
M  V30 36 H -1.9754 0.4178 0.7738 0
M  V30 37 H -0.2431 0.1367 0.9 0
M  V30 38 H -1.9955 -6.4995 -0.5138 0
M  V30 39 H -3.7308 -6.3329 -0.7906 0
M  V30 40 H 0.0518 0.8083 -1.4864 0
M  V30 41 H -2.7957 2.4654 -3.314 0
M  V30 42 H -1.134 1.879 -3.6491 0
M  V30 43 H -2.9465 -8.5881 -1.4356 0
M  V30 44 H -3.5383 -7.7217 -2.8636 0
M  V30 45 H -1.7934 -7.889 -2.5853 0
M  V30 46 H -1.5204 2.8796 0.1487 0
M  V30 47 H 0.5224 4.252 -0.1866 0
M  V30 48 H 1.2834 2.9868 -1.1286 0
M  V30 49 H 1.4553 1.5296 0.8332 0
M  V30 50 H 0.4763 2.6387 1.8053 0
M  V30 51 H 2.2461 4.3945 1.5486 0
M  V30 52 H 3.206 3.2849 0.5669 0
M  V30 53 H 3.3282 1.6875 2.4966 0
M  V30 54 H 2.3687 2.7988 3.4763 0
M  V30 55 H 4.1411 4.5574 3.2108 0
M  V30 56 H 5.0975 3.4475 2.2354 0
M  V30 57 H 4.2693 2.9838 5.1513 0
M  V30 58 H 5.2378 1.8567 4.1634 0
M  V30 59 H 7.5742 3.6824 5.9991 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 11 13
M  V30 28 1 16 17
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 8 32
M  V30 34 1 9 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 12 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 14 42
M  V30 44 1 15 43
M  V30 45 1 15 44
M  V30 46 1 15 45
M  V30 47 1 16 46
M  V30 48 1 18 47
M  V30 49 1 18 48
M  V30 50 1 20 49
M  V30 51 1 20 50
M  V30 52 1 21 51
M  V30 53 1 21 52
M  V30 54 1 22 53
M  V30 55 1 22 54
M  V30 56 1 23 55
M  V30 57 1 23 56
M  V30 58 1 24 57
M  V30 59 1 24 58
M  V30 60 1 27 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 10 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01046

>  <SMILES>
[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC

$$$$
DB01148
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3998 -3.763 4.4046 0
M  V30 2 C -0.1647 -2.7265 3.7941 0
M  V30 3 C -0.6596 -2.5309 2.4233 0
M  V30 4 C 0.6239 -1.6215 4.3985 0
M  V30 5 C -0.3855 -1.332 1.774 0
M  V30 6 C -1.3917 -3.5417 1.7859 0
M  V30 7 C 0.7836 -0.5004 3.6686 0
M  V30 8 C 1.177 -1.9018 5.764 0
M  V30 9 O 0.2994 -0.317 2.385 0
M  V30 10 C -0.8453 -1.1463 0.4663 0
M  V30 11 C -1.8515 -3.3525 0.4833 0
M  V30 12 C 1.5156 0.6824 4.1544 0
M  V30 13 C -0.525 0.0937 -0.2685 0
M  V30 14 C -1.576 -2.157 -0.1795 0
M  V30 15 C 2.6577 1.1231 3.4728 0
M  V30 16 C 1.0672 1.4055 5.269 0
M  V30 17 O 0.5851 0.5933 -0.3183 0
M  V30 18 O -1.6622 0.5455 -0.8482 0
M  V30 19 C 3.3535 2.2511 3.9128 0
M  V30 20 C 1.7649 2.5328 5.7084 0
M  V30 21 C -1.5129 1.6414 -1.7653 0
M  V30 22 C 2.9089 2.9529 5.0321 0
M  V30 23 C -1.8825 1.1714 -3.1839 0
M  V30 24 N -1.0806 0.0367 -3.6861 0
M  V30 25 C 0.3358 0.3668 -3.912 0
M  V30 26 C -1.6691 -0.5557 -4.8976 0
M  V30 27 C 0.5825 1.2579 -5.1322 0
M  V30 28 C -1.5043 0.302 -6.1544 0
M  V30 29 C -0.0415 0.6617 -6.3893 0
M  V30 30 H -1.6007 -4.4764 2.3035 0
M  V30 31 H 0.3688 -1.9264 6.5024 0
M  V30 32 H 1.6887 -2.8704 5.7793 0
M  V30 33 H 1.9112 -1.1606 6.0907 0
M  V30 34 H -2.4154 -4.1371 -0.0159 0
M  V30 35 H -1.9177 -2.0161 -1.2041 0
M  V30 36 H 3.0082 0.593 2.5892 0
M  V30 37 H 0.1686 1.0992 5.7996 0
M  V30 38 H 4.2382 2.5844 3.3766 0
M  V30 39 H 1.4121 3.0862 6.5749 0
M  V30 40 H -0.5171 2.0955 -1.7371 0
M  V30 41 H -2.2216 2.4158 -1.4512 0
M  V30 42 H 3.4497 3.8324 5.3718 0
M  V30 43 H -2.9299 0.8452 -3.1363 0
M  V30 44 H -1.847 2.029 -3.8646 0
M  V30 45 H 0.8854 -0.5742 -4.0472 0
M  V30 46 H 0.783 0.8287 -3.0268 0
M  V30 47 H -2.7313 -0.777 -4.7365 0
M  V30 48 H -1.1941 -1.5308 -5.0686 0
M  V30 49 H 1.661 1.3806 -5.2838 0
M  V30 50 H 0.1745 2.2603 -4.9572 0
M  V30 51 H -2.1001 1.2183 -6.0673 0
M  V30 52 H -1.8909 -0.2426 -7.0234 0
M  V30 53 H 0.0436 1.3674 -7.2228 0
M  V30 54 H 0.5122 -0.2408 -6.6758 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 30 1 11 14
M  V30 31 1 20 22
M  V30 32 1 28 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 11 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 19 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 21 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 23 44
M  V30 48 1 25 45
M  V30 49 1 25 46
M  V30 50 1 26 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01148

>  <SMILES>
CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

$$$$
DB01208
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.1252 0.0 -0.9644 0
M  V30 2 C 0.2465 -0.4283 -0.0427 0
M  V30 3 C -1.1301 -0.3262 -0.3423 0
M  V30 4 C 0.754 -0.9335 1.1783 0
M  V30 5 N -1.5999 0.1785 -1.5518 0
M  V30 6 C -1.996 -0.7541 0.6825 0
M  V30 7 N 2.1523 -1.0231 1.4633 0
M  V30 8 C -0.1716 -1.3731 2.1464 0
M  V30 9 C -0.8881 0.0155 -2.8275 0
M  V30 10 C -2.9406 0.7885 -1.6612 0
M  V30 11 F -3.3288 -0.7068 0.4922 0
M  V30 12 C -1.556 -1.2678 1.9179 0
M  V30 13 C 2.5766 -1.7188 2.5779 0
M  V30 14 C 3.1806 -0.4767 0.5557 0
M  V30 15 C 0.3427 -1.9333 3.4368 0
M  V30 16 C -0.7354 1.3882 -3.5487 0 CFG=1
M  V30 17 C -3.0937 1.6023 -2.9844 0 CFG=2
M  V30 18 N -2.5048 -1.7456 2.8234 0
M  V30 19 C 1.7967 -2.198 3.5567 0
M  V30 20 C 4.4175 0.2341 1.0555 0
M  V30 21 C 3.3441 1.0128 0.3665 0
M  V30 22 O -0.4184 -2.1444 4.3771 0
M  V30 23 N -1.8603 2.3406 -3.3388 0
M  V30 24 C 0.5696 2.078 -3.1433 0
M  V30 25 C -4.2512 2.5925 -2.8702 0
M  V30 26 C 2.3681 -2.9489 4.6885 0
M  V30 27 O 1.7771 -3.688 5.4536 0
M  V30 28 O 3.6969 -2.7658 4.8321 0
M  V30 29 H 0.0721 -0.501 -2.7489 0
M  V30 30 H -1.5025 -0.6417 -3.4585 0
M  V30 31 H -3.7132 0.0112 -1.6459 0
M  V30 32 H -3.0985 1.4603 -0.8079 0
M  V30 33 H 3.6533 -1.8677 2.6069 0
M  V30 34 H 3.3135 -1.103 -0.3242 0
M  V30 35 H -0.6741 1.1853 -4.6252 0
M  V30 36 H -3.3305 0.9119 -3.8048 0
M  V30 37 H -3.4885 -1.5587 2.6766 0
M  V30 38 H -2.1839 -2.022 3.7546 0
M  V30 39 H 5.3453 0.0658 0.5215 0
M  V30 40 H 4.5432 0.4011 2.1186 0
M  V30 41 H 2.7315 1.6758 0.966 0
M  V30 42 H 3.5306 1.3709 -0.639 0
M  V30 43 H -1.623 2.9203 -2.5311 0
M  V30 44 H 1.43 1.4344 -3.3556 0
M  V30 45 H 0.5838 2.3199 -2.0748 0
M  V30 46 H 0.7103 3.0098 -3.7025 0
M  V30 47 H -5.1843 2.0685 -2.6368 0
M  V30 48 H -4.0735 3.3323 -2.0815 0
M  V30 49 H -4.399 3.1324 -3.8121 0
M  V30 50 H 3.9105 -3.3114 5.6194 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 8 12
M  V30 29 1 15 19
M  V30 30 1 17 23
M  V30 31 1 20 21
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 21 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01208

>  <SMILES>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

$$$$
DB01234
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.1029 -0.0808 -0.4849 0
M  V30 2 C 0.9543 -0.0154 -1.2628 0 CFG=2
M  V30 3 C 1.3863 -0.4626 -2.7191 0 CFG=2
M  V30 4 C 0.4748 1.4642 -1.1198 0 CFG=1
M  V30 5 C -0.0464 -1.0228 -0.604 0 CFG=2
M  V30 6 C 1.8877 -1.9151 -2.6327 0
M  V30 7 C 2.4737 0.4578 -3.2695 0
M  V30 8 C 0.2369 -0.4268 -3.7525 0
M  V30 9 O -0.5119 1.8809 -2.0555 0
M  V30 10 C 0.0235 1.8328 0.3143 0
M  V30 11 C -0.3302 -0.5752 0.8415 0 CFG=1
M  V30 12 C 0.5226 -2.4551 -0.6183 0
M  V30 13 C 3.1134 -2.3052 -3.0262 0
M  V30 14 C 0.9343 -2.906 -2.0156 0
M  V30 15 C 3.6936 0.0643 -3.6592 0
M  V30 16 C -0.9649 0.8309 0.9506 0 CFG=1
M  V30 17 C -1.2253 -1.4527 1.7156 0
M  V30 18 C 4.0969 -1.3518 -3.5793 0
M  V30 19 C -1.1513 0.9116 2.5107 0 CFG=1
M  V30 20 C -2.3489 0.9312 0.2506 0
M  V30 21 C -1.7136 -0.5163 2.8518 0 CFG=2
M  V30 22 O 5.201 -1.7224 -3.9566 0
M  V30 23 O 0.1006 1.0467 3.1869 0
M  V30 24 C -2.1342 2.0194 2.9673 0
M  V30 25 C -1.3212 -1.0413 4.2314 0
M  V30 26 O -3.3564 1.8517 3.0354 0
M  V30 27 C -1.5412 3.3768 3.3246 0
M  V30 28 O -2.5388 4.3844 3.3962 0
M  V30 29 H 1.3392 2.1097 -1.3169 0
M  V30 30 H -0.9813 -1.0379 -1.1725 0
M  V30 31 H 2.2272 1.513 -3.3749 0
M  V30 32 H -0.6822 -0.8859 -3.3765 0
M  V30 33 H -0.0105 0.5927 -4.0666 0
M  V30 34 H 0.5121 -0.9664 -4.6685 0
M  V30 35 H -1.2004 1.2049 -2.1452 0
M  V30 36 H -0.4186 2.8364 0.3149 0
M  V30 37 H 0.9366 1.8895 0.9167 0
M  V30 38 H 0.6475 -0.5532 1.3493 0
M  V30 39 H 1.3897 -2.5183 0.0525 0
M  V30 40 H -0.2244 -3.1585 -0.2321 0
M  V30 41 H 3.4594 -3.3295 -2.9467 0
M  V30 42 H 1.3851 -3.9036 -1.9472 0
M  V30 43 H 0.0486 -3.0142 -2.6522 0
M  V30 44 H 4.4299 0.7531 -4.0551 0
M  V30 45 H -2.0839 -1.8263 1.145 0
M  V30 46 H -0.6815 -2.3238 2.0964 0
M  V30 47 H -2.3516 0.5361 -0.764 0
M  V30 48 H -3.1326 0.3752 0.7737 0
M  V30 49 H -2.6796 1.9749 0.1973 0
M  V30 50 H -2.8104 -0.5168 2.8177 0
M  V30 51 H 0.5961 1.8103 2.851 0
M  V30 52 H -1.6343 -0.3441 5.0153 0
M  V30 53 H -1.8076 -2.0036 4.4244 0
M  V30 54 H -0.2408 -1.1967 4.3177 0
M  V30 55 H -1.0484 3.304 4.2977 0
M  V30 56 H -0.8179 3.6789 2.5646 0
M  V30 57 H -3.3643 3.9327 3.6663 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 11 16
M  V30 29 1 12 14
M  V30 30 1 15 18
M  V30 31 1 19 21
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01234

>  <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01384
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.7271 -4.0447 -2.5062 0
M  V30 2 C 0.517 -3.364 -1.3422 0 CFG=2
M  V30 3 C -0.8949 -3.5422 -0.8482 0
M  V30 4 C 0.8009 -1.8936 -1.6127 0
M  V30 5 C -1.7723 -4.3061 -1.5242 0
M  V30 6 C -1.2496 -2.7568 0.4227 0 CFG=2
M  V30 7 C 0.505 -1.0032 -0.3944 0 CFG=2
M  V30 8 C -3.1767 -4.4483 -1.0942 0
M  V30 9 C -2.7191 -2.9461 0.7868 0
M  V30 10 C -0.9539 -1.2339 0.1295 0 CFG=2
M  V30 11 C -0.4367 -3.347 1.5972 0
M  V30 12 C 0.6695 0.4817 -0.7552 0 CFG=1
M  V30 13 O -3.9689 -5.1469 -1.7128 0
M  V30 14 C -3.5909 -3.7061 0.1109 0
M  V30 15 C -1.3185 -0.2396 1.2703 0 CFG=1
M  V30 16 C 0.4619 1.4463 0.4387 0 CFG=2
M  V30 17 C 1.9863 0.9344 -1.3759 0
M  V30 18 O -0.6724 -0.5979 2.4833 0
M  V30 19 C -0.9887 1.2312 0.9324 0
M  V30 20 C 0.7607 2.8105 -0.2736 0 CFG=1
M  V30 21 C 1.4758 1.2186 1.592 0
M  V30 22 C 2.0149 2.4671 -1.1574 0 CFG=2
M  V30 23 O -0.3524 3.16 -1.1023 0
M  V30 24 C 1.034 3.9965 0.6803 0
M  V30 25 C 2.1059 3.2219 -2.481 0
M  V30 26 O 2.1238 4.5769 0.7288 0
M  V30 27 C -0.1056 4.4646 1.5785 0
M  V30 28 O 0.1476 5.7651 2.0967 0
M  V30 29 H 1.2285 -3.7666 -0.6143 0
M  V30 30 H 0.2088 -1.564 -2.4773 0
M  V30 31 H 1.8499 -1.792 -1.9157 0
M  V30 32 H -1.5046 -4.8434 -2.4279 0
M  V30 33 H 1.2231 -1.272 0.3869 0
M  V30 34 H -3.0765 -2.4519 1.688 0
M  V30 35 H -1.6175 -0.9527 -0.7064 0
M  V30 36 H -0.494 -4.4436 1.6049 0
M  V30 37 H -0.8126 -3.0175 2.572 0
M  V30 38 H 0.6239 -3.0827 1.5504 0
M  V30 39 H -0.1041 0.6951 -1.5114 0
M  V30 40 H -4.6231 -3.8247 0.418 0
M  V30 41 H -2.3963 -0.2935 1.4609 0
M  V30 42 H 2.0456 0.6603 -2.4347 0
M  V30 43 H 2.8393 0.4675 -0.8693 0
M  V30 44 H -1.0281 -0.0317 3.1912 0
M  V30 45 H -1.1759 1.8495 1.8164 0
M  V30 46 H -1.6996 1.5579 0.1636 0
M  V30 47 H 1.2093 1.8206 2.4676 0
M  V30 48 H 2.4982 1.4947 1.3165 0
M  V30 49 H 1.5251 0.1798 1.9232 0
M  V30 50 H 2.9364 2.6882 -0.6031 0
M  V30 51 H -0.1128 3.9471 -1.6253 0
M  V30 52 H 3.0377 2.9705 -2.9991 0
M  V30 53 H 1.2785 2.9679 -3.1518 0
M  V30 54 H 2.0989 4.3038 -2.3143 0
M  V30 55 H -1.0411 4.5042 1.0166 0
M  V30 56 H -0.2037 3.7819 2.4241 0
M  V30 57 H 1.1212 5.8632 2.1276 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 7 10
M  V30 29 2 9 14
M  V30 30 1 16 19
M  V30 31 1 20 22
M  V30 32 1 2 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 5 32
M  V30 36 1 7 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 6 7 10 12 15 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01384

>  <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

$$$$
DB01529
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3968 -0.5588 -0.1596 0
M  V30 2 C -1.6734 0.366 -0.5499 0
M  V30 3 N -2.2841 1.5479 -0.9537 0
M  V30 4 C -0.0861 0.2199 -0.5474 0
M  V30 5 C -1.6924 2.776 -1.4828 0
M  V30 6 C -3.7287 1.6878 -0.8425 0
M  V30 7 C 0.4463 0.5723 -1.9845 0
M  V30 8 C 0.5466 1.0965 0.6084 0
M  V30 9 C 0.3339 -1.3074 -0.192 0 CFG=1
M  V30 10 C -2.8806 3.6628 -1.8424 0
M  V30 11 C -3.9718 3.1865 -0.8984 0
M  V30 12 C -0.2051 0.0393 -3.1218 0
M  V30 13 C 1.5223 1.4441 -2.2357 0
M  V30 14 C 1.9348 1.0452 0.8764 0
M  V30 15 C -0.2328 1.8643 1.4961 0
M  V30 16 C -0.1034 -1.761 1.2407 0
M  V30 17 C -0.1044 -2.3934 -1.1973 0
M  V30 18 C 0.2209 0.3219 -4.4233 0
M  V30 19 C 1.9507 1.7284 -3.539 0
M  V30 20 C 2.5141 1.7646 1.926 0
M  V30 21 C 0.3459 2.5858 2.5471 0
M  V30 22 N 0.6231 -2.9602 1.7223 0
M  V30 23 C 1.3055 1.1625 -4.6315 0
M  V30 24 C 1.7188 2.5417 2.7578 0
M  V30 25 C 1.995 -2.6269 2.1681 0
M  V30 26 C -0.0997 -3.5641 2.8659 0
M  V30 27 C 2.7073 -3.8581 2.7528 0
M  V30 28 C 0.6579 -4.7741 3.4339 0
M  V30 29 O 1.978 -4.4082 3.8574 0
M  V30 30 H -1.0889 2.588 -2.3683 0
M  V30 31 H -1.0725 3.2405 -0.7129 0
M  V30 32 H -4.1089 1.2378 0.0796 0
M  V30 33 H -4.18 1.1766 -1.7004 0
M  V30 34 H 1.4291 -1.339 -0.2342 0
M  V30 35 H -2.6567 4.7281 -1.7378 0
M  V30 36 H -3.1833 3.4783 -2.8804 0
M  V30 37 H -3.8241 3.6302 0.0936 0
M  V30 38 H -4.9781 3.439 -1.2435 0
M  V30 39 H -1.0763 -0.6055 -3.0114 0
M  V30 40 H 2.0476 1.9569 -1.4375 0
M  V30 41 H 2.5957 0.4345 0.2631 0
M  V30 42 H -1.316 1.9087 1.4166 0
M  V30 43 H -1.1689 -2.013 1.2038 0
M  V30 44 H -0.006 -0.964 1.9833 0
M  V30 45 H -1.1807 -2.3763 -1.386 0
M  V30 46 H 0.4254 -2.2946 -2.1482 0
M  V30 47 H 0.1426 -3.3962 -0.8318 0
M  V30 48 H -0.3015 -0.1146 -5.2706 0
M  V30 49 H 2.7887 2.4036 -3.6953 0
M  V30 50 H 3.5864 1.7087 2.0956 0
M  V30 51 H -0.2852 3.1719 3.211 0
M  V30 52 H 1.64 1.3851 -5.6409 0
M  V30 53 H 2.1642 3.0982 3.578 0
M  V30 54 H 2.595 -2.2559 1.3318 0
M  V30 55 H 1.9599 -1.842 2.935 0
M  V30 56 H -0.2291 -2.8187 3.6618 0
M  V30 57 H -1.0942 -3.8959 2.5458 0
M  V30 58 H 3.6971 -3.5708 3.1222 0
M  V30 59 H 2.8497 -4.6338 1.9906 0
M  V30 60 H 0.1277 -5.1655 4.3081 0
M  V30 61 H 0.7255 -5.5831 2.6965 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 9 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 10 11
M  V30 30 1 19 23
M  V30 31 1 21 24
M  V30 32 1 28 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 19 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 55 1 23 52
M  V30 56 1 24 53
M  V30 57 1 25 54
M  V30 58 1 25 55
M  V30 59 1 26 56
M  V30 60 1 26 57
M  V30 61 1 27 58
M  V30 62 1 27 59
M  V30 63 1 28 60
M  V30 64 1 28 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01529

>  <SMILES>
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01586
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2391 -3.5119 -6.072 0
M  V30 2 C 1.4197 -3.5238 -5.7706 0
M  V30 3 O 2.2343 -4.4931 -6.233 0
M  V30 4 C 2.1577 -2.5418 -4.8996 0
M  V30 5 C 1.2144 -1.4816 -4.3207 0
M  V30 6 C 1.9131 -0.5308 -3.3231 0 CFG=2
M  V30 7 C 0.9618 0.3123 -2.4287 0 CFG=2
M  V30 8 C 2.8472 0.4208 -4.0929 0
M  V30 9 C 0.4647 -0.3101 -1.091 0 CFG=2
M  V30 10 C -0.3361 0.8353 -3.0873 0
M  V30 11 C -0.5414 0.7884 -0.6657 0 CFG=1
M  V30 12 C 1.5428 -0.4042 -0.0013 0
M  V30 13 C -0.183 -1.6979 -1.2958 0
M  V30 14 C -1.3446 1.0427 -1.9399 0
M  V30 15 C -1.2663 0.4639 0.655 0 CFG=2
M  V30 16 C 0.936 -0.6815 1.3841 0
M  V30 17 C -2.3103 1.5347 1.0311 0 CFG=1
M  V30 18 C -0.1865 0.3138 1.7814 0 CFG=2
M  V30 19 O -3.3821 1.5494 0.09 0
M  V30 20 C -2.9172 1.301 2.4148 0
M  V30 21 C -0.8273 0.0245 3.1912 0 CFG=2
M  V30 22 C -1.8726 1.1391 3.526 0 CFG=1
M  V30 23 C 0.2308 -0.0125 4.3332 0
M  V30 24 C -1.5273 -1.3592 3.2079 0
M  V30 25 C -1.2164 2.4985 3.847 0
M  V30 26 C 0.8846 1.3347 4.6151 0
M  V30 27 C -0.1643 2.3888 4.9468 0 CFG=1
M  V30 28 O 0.468 3.6504 5.1323 0
M  V30 29 H 1.6463 -5.0547 -6.7807 0
M  V30 30 H 2.9345 -2.0745 -5.5121 0
M  V30 31 H 2.6288 -3.1008 -4.0837 0
M  V30 32 H 0.7786 -0.9061 -5.1478 0
M  V30 33 H 0.3802 -1.9987 -3.8408 0
M  V30 34 H 2.5495 -1.1288 -2.6589 0
M  V30 35 H 1.5329 1.209 -2.1386 0
M  V30 36 H 3.3878 1.0793 -3.4038 0
M  V30 37 H 3.6028 -0.1281 -4.6618 0
M  V30 38 H 2.2844 1.05 -4.7908 0
M  V30 39 H -0.1439 1.7754 -3.6161 0
M  V30 40 H -0.7661 0.1379 -3.8111 0
M  V30 41 H 0.0209 1.7194 -0.4809 0
M  V30 42 H 2.1097 0.5345 0.05 0
M  V30 43 H 2.2696 -1.1889 -0.2424 0
M  V30 44 H -0.9623 -1.6871 -2.0633 0
M  V30 45 H 0.5704 -2.4365 -1.5903 0
M  V30 46 H -0.6528 -2.085 -0.3877 0
M  V30 47 H -2.1766 0.3367 -2.0384 0
M  V30 48 H -1.7598 2.0554 -1.9665 0
M  V30 49 H -1.8017 -0.4819 0.5207 0
M  V30 50 H 1.7548 -0.6289 2.1096 0
M  V30 51 H 0.5646 -1.7101 1.4148 0
M  V30 52 H -1.8498 2.528 0.9945 0
M  V30 53 H 0.3142 1.2896 1.8473 0
M  V30 54 H -3.7806 0.6624 0.0723 0
M  V30 55 H -3.5643 0.4149 2.3838 0
M  V30 56 H -3.5991 2.1281 2.6537 0
M  V30 57 H -2.4153 0.8368 4.4338 0
M  V30 58 H -0.2566 -0.3471 5.2602 0
M  V30 59 H 1.0059 -0.7591 4.1306 0
M  V30 60 H -2.0567 -1.5159 4.1554 0
M  V30 61 H -2.2636 -1.4747 2.4089 0
M  V30 62 H -0.8049 -2.1761 3.1105 0
M  V30 63 H -0.7613 2.9445 2.9551 0
M  V30 64 H -1.9843 3.2174 4.1619 0
M  V30 65 H 1.4978 1.6565 3.7652 0
M  V30 66 H 1.5827 1.2401 5.456 0
M  V30 67 H -0.654 2.1322 5.8935 0
M  V30 68 H 0.9072 3.894 4.2997 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 11 14
M  V30 29 1 16 18
M  V30 30 1 21 22
M  V30 31 1 26 27
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 5 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 7 35
M  V30 39 1 8 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 12 42
M  V30 46 1 12 43
M  V30 47 1 13 44
M  V30 48 1 13 45
M  V30 49 1 13 46
M  V30 50 1 14 47
M  V30 51 1 14 48
M  V30 52 1 15 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 17 52
M  V30 56 1 18 53
M  V30 57 1 19 54
M  V30 58 1 20 55
M  V30 59 1 20 56
M  V30 60 1 22 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 24 61
M  V30 65 1 24 62
M  V30 66 1 25 63
M  V30 67 1 25 64
M  V30 68 1 26 65
M  V30 69 1 26 66
M  V30 70 1 27 67
M  V30 71 1 28 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 6 7 9 11 15 17 18 21 22 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01586

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

$$$$
DB01535
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.793 2.857 0.3171 0
M  V30 2 C -0.2284 2.4033 -0.193 0
M  V30 3 O -1.1076 3.1642 -0.9103 0
M  V30 4 C -0.587 0.8849 -0.2193 0
M  V30 5 C -0.8187 4.5621 -0.898 0
M  V30 6 N -2.0427 0.7039 -0.5945 0
M  V30 7 C 0.4463 0.2847 -1.2269 0
M  V30 8 C -0.2773 0.287 1.1818 0
M  V30 9 C -2.3915 0.0902 -1.8226 0
M  V30 10 C -3.0393 1.2521 0.2324 0
M  V30 11 C 0.6321 -1.2301 -1.1251 0
M  V30 12 C -0.1479 -1.2325 1.1496 0
M  V30 13 C -2.8088 -1.2439 -1.8428 0
M  V30 14 C -2.3766 0.833 -3.0071 0
M  V30 15 O -2.7668 1.8814 1.2571 0
M  V30 16 C -4.4934 1.0625 -0.1957 0
M  V30 17 N 0.8897 -1.716 0.2347 0
M  V30 18 C -3.1818 -1.8403 -3.0478 0
M  V30 19 C -2.7505 0.2338 -4.2105 0
M  V30 20 C -5.4696 1.7463 0.7489 0
M  V30 21 C 2.2731 -1.4269 0.6633 0
M  V30 22 C -3.1498 -1.1023 -4.2306 0
M  V30 23 C 2.6735 -2.1174 1.979 0
M  V30 24 C 4.141 -1.923 2.283 0
M  V30 25 C 5.078 -2.8985 1.9176 0
M  V30 26 C 4.5868 -0.7508 2.9091 0
M  V30 27 C 6.4351 -2.7085 2.1824 0
M  V30 28 C 5.9443 -0.5629 3.1724 0
M  V30 29 C 6.8678 -1.5416 2.8099 0
M  V30 30 H -1.6163 5.0768 -1.4409 0
M  V30 31 H -0.7978 4.9437 0.1277 0
M  V30 32 H 0.1298 4.7595 -1.4066 0
M  V30 33 H 0.2082 0.5583 -2.2603 0
M  V30 34 H 1.43 0.7431 -1.0505 0
M  V30 35 H 0.6526 0.7112 1.581 0
M  V30 36 H -1.0351 0.5469 1.9252 0
M  V30 37 H -0.2477 -1.7502 -1.5099 0
M  V30 38 H 1.443 -1.5395 -1.797 0
M  V30 39 H 0.0215 -1.6089 2.1639 0
M  V30 40 H -1.1089 -1.6717 0.8541 0
M  V30 41 H -2.8406 -1.8273 -0.9263 0
M  V30 42 H -2.0813 1.8787 -3.0019 0
M  V30 43 H -4.7218 -0.0074 -0.2162 0
M  V30 44 H -4.6326 1.4769 -1.1993 0
M  V30 45 H -3.4981 -2.8803 -3.0642 0
M  V30 46 H -2.735 0.8103 -5.1322 0
M  V30 47 H -6.4988 1.5898 0.4111 0
M  V30 48 H -5.2844 2.8247 0.7928 0
M  V30 49 H -5.3793 1.3475 1.7648 0
M  V30 50 H 2.4539 -0.3483 0.7426 0
M  V30 51 H 2.9552 -1.7909 -0.1171 0
M  V30 52 H -3.4415 -1.5679 -5.1691 0
M  V30 53 H 2.0941 -1.7257 2.8232 0
M  V30 54 H 2.4503 -3.1906 1.9247 0
M  V30 55 H 4.7553 -3.8123 1.4238 0
M  V30 56 H 3.8781 0.0236 3.195 0
M  V30 57 H 7.155 -3.4711 1.8978 0
M  V30 58 H 6.281 0.3483 3.6597 0
M  V30 59 H 7.9246 -1.3944 3.0155 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 12 17
M  V30 30 1 19 22
M  V30 31 1 28 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 5 32
M  V30 35 1 7 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 8 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 20 48
M  V30 51 1 20 49
M  V30 52 1 21 50
M  V30 53 1 21 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 23 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01535

>  <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)OC

$$$$
DB01462
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4958 -4.274 0.3951 0
M  V30 2 N -5.7442 -4.1746 -0.5856 0 CHG=1
M  V30 3 O -5.7217 -4.9713 -1.5342 0 CHG=-1
M  V30 4 C -4.8181 -3.036 -0.6231 0
M  V30 5 C -3.9639 -2.8879 -1.7268 0
M  V30 6 C -4.8051 -2.1232 0.4428 0
M  V30 7 C -3.0898 -1.7928 -1.7351 0
M  V30 8 C -3.9325 -1.029 0.4356 0
M  V30 9 N -2.1711 -1.4309 -2.6811 0
M  V30 10 C -3.0871 -0.8954 -0.6735 0
M  V30 11 C -1.5967 -0.3276 -2.2371 0
M  V30 12 N -2.119 0.03 -1.0116 0
M  V30 13 C -0.5247 0.4208 -2.9721 0
M  V30 14 C -1.7664 1.1834 -0.198 0
M  V30 15 C 0.8595 0.2651 -2.381 0
M  V30 16 C -0.8144 0.8259 0.9566 0
M  V30 17 C 1.7078 1.374 -2.2771 0
M  V30 18 C 1.3469 -0.989 -1.9845 0
M  V30 19 N -0.8197 1.8105 2.0593 0
M  V30 20 C 2.9938 1.2342 -1.7486 0
M  V30 21 C 2.6348 -1.1255 -1.4539 0
M  V30 22 C -0.4484 3.1759 1.6496 0
M  V30 23 C -0.008 1.3567 3.2034 0
M  V30 24 C 3.4626 -0.0117 -1.3289 0
M  V30 25 C 0.9721 3.3666 1.1302 0
M  V30 26 C -0.6672 0.2204 3.9795 0
M  V30 27 O 4.7338 -0.0036 -0.8258 0
M  V30 28 C 5.276 -1.2573 -0.4141 0
M  V30 29 C 6.6865 -1.0134 0.0917 0
M  V30 30 H -3.9577 -3.5811 -2.5611 0
M  V30 31 H -5.4719 -2.2489 1.2952 0
M  V30 32 H -3.9164 -0.3224 1.2604 0
M  V30 33 H -0.8029 1.4803 -3.0249 0
M  V30 34 H -0.487 0.065 -4.0098 0
M  V30 35 H -2.7096 1.5917 0.1857 0
M  V30 36 H -1.3315 1.9491 -0.8469 0
M  V30 37 H -1.127 -0.1453 1.3546 0
M  V30 38 H 0.1997 0.6754 0.5694 0
M  V30 39 H 1.3791 2.3579 -2.6042 0
M  V30 40 H 0.7239 -1.8773 -2.0883 0
M  V30 41 H 3.6397 2.1053 -1.6664 0
M  V30 42 H 2.9578 -2.1173 -1.1558 0
M  V30 43 H -1.1543 3.5375 0.8928 0
M  V30 44 H -0.5984 3.8492 2.5039 0
M  V30 45 H 0.9967 1.0528 2.8856 0
M  V30 46 H 0.1181 2.1845 3.9131 0
M  V30 47 H 1.1328 4.4184 0.8707 0
M  V30 48 H 1.1523 2.7762 0.2302 0
M  V30 49 H 1.7207 3.096 1.8807 0
M  V30 50 H -0.1035 0.0221 4.8974 0
M  V30 51 H -0.6931 -0.7105 3.4063 0
M  V30 52 H -1.6915 0.4808 4.2666 0
M  V30 53 H 5.3148 -1.952 -1.261 0
M  V30 54 H 4.6743 -1.6838 0.3967 0
M  V30 55 H 7.1494 -1.9477 0.4216 0
M  V30 56 H 7.3066 -0.5695 -0.6941 0
M  V30 57 H 6.6792 -0.3073 0.9288 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 8 10
M  V30 30 1 11 12
M  V30 31 1 21 24
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 16 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 29 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01462

>  <SMILES>
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1

$$$$
DB01268
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.7647 -7.4388 4.0306 0
M  V30 2 C -2.4211 -6.1808 4.3376 0
M  V30 3 C -2.1756 -5.2737 3.3066 0
M  V30 4 C -2.3188 -5.8147 5.6877 0
M  V30 5 C -1.8223 -3.9816 3.6567 0
M  V30 6 C -1.9626 -4.5113 6.0379 0
M  V30 7 C -1.7222 -3.6239 5.0063 0
M  V30 8 C -1.4928 -2.7709 2.8767 0
M  V30 9 N -1.3587 -2.2896 5.1296 0
M  V30 10 C -1.1989 -1.6901 3.8915 0
M  V30 11 C -1.4851 -2.7494 1.5332 0
M  V30 12 O -0.8894 -0.53 3.6944 0
M  V30 13 C -1.1901 -1.6798 0.6394 0
M  V30 14 N -0.8958 -0.4155 1.0793 0
M  V30 15 C -1.1398 -1.6379 -0.7507 0
M  V30 16 C -0.6962 0.4447 0.0267 0
M  V30 17 C -0.8109 -0.2899 -1.1475 0
M  V30 18 C -1.3808 -2.7682 -1.6971 0
M  V30 19 C -0.4509 1.888 0.2905 0
M  V30 20 C -0.6751 0.191 -2.528 0
M  V30 21 O -1.2952 -0.3067 -3.4638 0
M  V30 22 N 0.228 1.2076 -2.7026 0
M  V30 23 C 0.4624 1.8419 -3.9816 0
M  V30 24 C 1.8023 2.6021 -3.9843 0
M  V30 25 N 1.9965 3.4502 -2.7762 0
M  V30 26 C 1.1703 4.671 -2.8774 0
M  V30 27 C 3.4236 3.7914 -2.6116 0
M  V30 28 C 0.9856 5.3668 -1.5313 0
M  V30 29 C 4.2243 2.6314 -2.0257 0
M  V30 30 H -2.2658 -5.596 2.2766 0
M  V30 31 H -2.5202 -6.5574 6.4546 0
M  V30 32 H -1.8805 -4.2164 7.0779 0
M  V30 33 H -1.2236 -1.7908 5.996 0
M  V30 34 H -1.7407 -3.6784 1.0288 0
M  V30 35 H -0.8579 -0.1309 2.0535 0
M  V30 36 H -2.3806 -2.6859 -2.1352 0
M  V30 37 H -1.3041 -3.7404 -1.2023 0
M  V30 38 H -0.6426 -2.7621 -2.5056 0
M  V30 39 H -0.8421 2.1859 1.2694 0
M  V30 40 H -0.9445 2.5126 -0.4606 0
M  V30 41 H 0.6223 2.1015 0.2777 0
M  V30 42 H 0.7466 1.572 -1.9142 0
M  V30 43 H -0.3817 2.5109 -4.1765 0
M  V30 44 H 0.4636 1.0787 -4.7678 0
M  V30 45 H 2.5824 1.8334 -4.0222 0
M  V30 46 H 1.9011 3.1911 -4.9049 0
M  V30 47 H 1.5893 5.3718 -3.6105 0
M  V30 48 H 0.1629 4.4189 -3.226 0
M  V30 49 H 3.8658 4.1189 -3.5609 0
M  V30 50 H 3.5438 4.6241 -1.9108 0
M  V30 51 H 0.2633 6.184 -1.6327 0
M  V30 52 H 1.9157 5.8004 -1.1543 0
M  V30 53 H 0.5985 4.6723 -0.7788 0
M  V30 54 H 5.2475 2.958 -1.8111 0
M  V30 55 H 4.2902 1.7815 -2.7102 0
M  V30 56 H 3.7811 2.2841 -1.0861 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 6 7
M  V30 30 1 9 10
M  V30 31 2 16 17
M  V30 32 1 3 30
M  V30 33 1 4 31
M  V30 34 1 6 32
M  V30 35 1 9 33
M  V30 36 1 11 34
M  V30 37 1 14 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 24 46
M  V30 49 1 26 47
M  V30 50 1 26 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 53 1 28 51
M  V30 54 1 28 52
M  V30 55 1 28 53
M  V30 56 1 29 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01268

>  <SMILES>
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

$$$$
DB01070
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4982 1.4982 5.291 0
M  V30 2 C 2.9024 1.2505 5.3933 0 CFG=2
M  V30 3 C 3.3794 0.3879 4.2149 0
M  V30 4 C 3.2138 0.616 6.7492 0
M  V30 5 C 2.905 -1.0514 4.3365 0
M  V30 6 C 2.7271 -0.8319 6.8368 0
M  V30 7 C 2.2208 -1.7419 3.4002 0
M  V30 8 C 3.2237 -1.7092 5.676 0 CFG=2
M  V30 9 C 1.8363 -1.2789 2.083 0
M  V30 10 C 4.7155 -2.0356 5.7978 0
M  V30 11 C 1.0575 -1.9282 1.1944 0
M  V30 12 C 0.7324 -1.376 -0.181 0 CFG=1
M  V30 13 C 0.405 -3.285 1.4008 0
M  V30 14 C -0.7979 -1.2195 -0.4114 0 CFG=1
M  V30 15 C 1.3004 -0.0446 -0.6678 0
M  V30 16 C -1.0975 -3.2681 1.0899 0
M  V30 17 C -0.7942 -0.6511 -1.8641 0 CFG=2
M  V30 18 C -1.4331 -2.6196 -0.2623 0
M  V30 19 C -1.455 -0.2296 0.5812 0
M  V30 20 C 0.4198 0.3237 -1.8677 0
M  V30 21 C -2.0776 0.0242 -2.4145 0 CFG=1
M  V30 22 C -1.8445 0.5131 -3.8317 0
M  V30 23 C -3.2946 -0.9019 -2.4362 0
M  V30 24 C -1.9365 1.8002 -4.2051 0
M  V30 25 C -1.6983 2.2862 -5.6174 0 CFG=1
M  V30 26 C -2.9648 2.886 -6.29 0
M  V30 27 C -0.525 3.2724 -5.6198 0
M  V30 28 C -4.068 1.8321 -6.4481 0
M  V30 29 C -3.532 4.1206 -5.5813 0
M  V30 30 H 1.0646 0.656 5.0642 0
M  V30 31 H 3.3903 2.2301 5.34 0
M  V30 32 H 4.4752 0.393 4.1787 0
M  V30 33 H 3.0319 0.8566 3.2907 0
M  V30 34 H 2.7351 1.1937 7.549 0
M  V30 35 H 4.2948 0.6494 6.9278 0
M  V30 36 H 3.0411 -1.263 7.7952 0
M  V30 37 H 1.6291 -0.8375 6.8435 0
M  V30 38 H 1.938 -2.7632 3.6438 0
M  V30 39 H 2.6889 -2.6658 5.7547 0
M  V30 40 H 2.2413 -0.3158 1.7896 0
M  V30 41 H 5.3451 -1.1409 5.769 0
M  V30 42 H 4.918 -2.5534 6.7417 0
M  V30 43 H 5.0357 -2.6945 4.9831 0
M  V30 44 H 1.1139 -2.1314 -0.8891 0
M  V30 45 H 0.898 -4.0056 0.7354 0
M  V30 46 H 0.5335 -3.6694 2.4157 0
M  V30 47 H 2.3542 -0.1287 -0.9533 0
M  V30 48 H 1.227 0.7412 0.0921 0
M  V30 49 H -1.6286 -2.7423 1.8927 0
M  V30 50 H -1.4768 -4.297 1.0968 0
M  V30 51 H -0.5377 -1.4794 -2.5431 0
M  V30 52 H -2.5212 -2.5768 -0.361 0
M  V30 53 H -1.0742 -3.278 -1.0639 0
M  V30 54 H -1.1017 0.7968 0.4401 0
M  V30 55 H -1.2563 -0.4921 1.6247 0
M  V30 56 H -2.5429 -0.2149 0.458 0
M  V30 57 H 0.9814 0.2243 -2.8037 0
M  V30 58 H 0.1093 1.3714 -1.7815 0
M  V30 59 H -2.3279 0.8858 -1.7821 0
M  V30 60 H -1.592 -0.2437 -4.5727 0
M  V30 61 H -3.6726 -1.0821 -1.4269 0
M  V30 62 H -4.1224 -0.4568 -3.0013 0
M  V30 63 H -3.0577 -1.8676 -2.8959 0
M  V30 64 H -2.186 2.5539 -3.4603 0
M  V30 65 H -1.3845 1.4329 -6.2354 0
M  V30 66 H -2.6778 3.1994 -7.3032 0
M  V30 67 H -0.3386 3.6527 -6.6297 0
M  V30 68 H 0.3929 2.7809 -5.2771 0
M  V30 69 H -0.7027 4.1284 -4.9602 0
M  V30 70 H -4.9003 2.2324 -7.0373 0
M  V30 71 H -3.6896 0.9465 -6.9692 0
M  V30 72 H -4.4696 1.5148 -5.48 0
M  V30 73 H -2.7913 4.9231 -5.5197 0
M  V30 74 H -4.3911 4.5167 -6.1344 0
M  V30 75 H -3.8734 3.8884 -4.5676 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 6 8
M  V30 30 1 16 18
M  V30 31 1 17 20
M  V30 32 1 1 30
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 4 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 7 38
M  V30 41 1 8 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 13 46
M  V30 49 1 15 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 16 50
M  V30 53 1 17 51
M  V30 54 1 18 52
M  V30 55 1 18 53
M  V30 56 1 19 54
M  V30 57 1 19 55
M  V30 58 1 19 56
M  V30 59 1 20 57
M  V30 60 1 20 58
M  V30 61 1 21 59
M  V30 62 1 22 60
M  V30 63 1 23 61
M  V30 64 1 23 62
M  V30 65 1 23 63
M  V30 66 1 24 64
M  V30 67 1 25 65
M  V30 68 1 26 66
M  V30 69 1 27 67
M  V30 70 1 27 68
M  V30 71 1 27 69
M  V30 72 1 28 70
M  V30 73 1 28 71
M  V30 74 1 28 72
M  V30 75 1 29 73
M  V30 76 1 29 74
M  V30 77 1 29 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 8 12 14 17 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01070

>  <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C

$$$$
DB01394
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9095 -1.2727 -4.3802 0
M  V30 2 C -0.8499 -1.0896 -3.7851 0
M  V30 3 C 0.2456 -0.2478 -4.3624 0
M  V30 4 C -0.5726 -1.865 -2.5552 0
M  V30 5 O 0.3679 -0.3566 -5.7376 0
M  V30 6 C 1.0059 0.535 -3.5764 0
M  V30 7 C 0.0205 -1.44 -1.4241 0
M  V30 8 C 1.3091 0.467 -6.4097 0
M  V30 9 C 0.8597 0.7887 -2.1618 0
M  V30 10 C 0.433 -0.0473 -1.1958 0
M  V30 11 C 0.1611 -2.4368 -0.2705 0 CFG=2
M  V30 12 C 0.489 0.5171 0.1864 0
M  V30 13 N -0.9268 -2.1953 0.6702 0
M  V30 14 C 1.545 -2.5018 0.4205 0
M  V30 15 C -0.3788 1.5381 0.6129 0
M  V30 16 C 1.3899 -0.054 1.1101 0
M  V30 17 C -1.3818 -3.1599 1.5359 0
M  V30 18 C 2.2869 -1.1856 0.6747 0
M  V30 19 O -1.2499 2.0724 -0.3059 0
M  V30 20 C -0.299 2.0199 1.9285 0
M  V30 21 C 1.4259 0.4083 2.4364 0
M  V30 22 O -0.9168 -4.2921 1.6029 0
M  V30 23 C -2.4921 -2.6859 2.4331 0
M  V30 24 C -2.6152 1.8778 0.0633 0
M  V30 25 O -1.1359 3.0325 2.3377 0
M  V30 26 C 0.584 1.4419 2.8556 0
M  V30 27 C -0.5047 4.2949 2.1223 0
M  V30 28 O 0.552 1.9604 4.1242 0
M  V30 29 C 1.3484 1.3241 5.1143 0
M  V30 30 H -0.9715 -2.8748 -2.6186 0
M  V30 31 H 1.791 1.1412 -4.0199 0
M  V30 32 H 1.0852 1.5274 -6.2546 0
M  V30 33 H 1.2323 0.2609 -7.4814 0
M  V30 34 H 2.3307 0.2308 -6.0953 0
M  V30 35 H 1.1808 1.7947 -1.8819 0
M  V30 36 H -0.0138 -3.4517 -0.6558 0
M  V30 37 H -1.3573 -1.2801 0.6908 0
M  V30 38 H 1.443 -3.025 1.3801 0
M  V30 39 H 2.2068 -3.1316 -0.189 0
M  V30 40 H 3.0689 -1.3607 1.4248 0
M  V30 41 H 2.8336 -0.8817 -0.2276 0
M  V30 42 H 2.1231 -0.0588 3.1253 0
M  V30 43 H -2.0659 -2.1205 3.2661 0
M  V30 44 H -3.0421 -3.5474 2.8213 0
M  V30 45 H -3.1886 -2.0482 1.8811 0
M  V30 46 H -2.7716 0.9542 0.6331 0
M  V30 47 H -3.2007 1.8052 -0.8582 0
M  V30 48 H -2.9837 2.7414 0.6241 0
M  V30 49 H 0.4199 4.3848 2.7028 0
M  V30 50 H -1.1932 5.0746 2.4615 0
M  V30 51 H -0.3032 4.4618 1.0585 0
M  V30 52 H 1.0701 0.2716 5.2313 0
M  V30 53 H 1.1597 1.8259 6.0683 0
M  V30 54 H 2.4144 1.43 4.8884 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 2 9 10
M  V30 30 1 16 18
M  V30 31 1 21 26
M  V30 32 1 4 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 44 1 21 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 53 1 27 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01394

>  <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O

$$$$
DB01103
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.4102 7.2275 2.6957 0
M  V30 2 C -2.7644 5.7649 2.06 0
M  V30 3 C -3.3578 5.1695 0.9495 0
M  V30 4 C -1.6582 5.1826 2.6603 0
M  V30 5 C -2.864 3.9892 0.4132 0
M  V30 6 C -1.1467 3.9993 2.1324 0
M  V30 7 N -3.4984 3.4667 -0.644 0
M  V30 8 C -1.7329 3.3888 0.9982 0
M  V30 9 C -3.0713 2.3074 -1.1623 0
M  V30 10 C -1.2439 2.194 0.4115 0
M  V30 11 C -1.9541 1.6096 -0.6703 0
M  V30 12 C -3.78 1.7732 -2.2297 0
M  V30 13 N -0.1075 1.5673 0.9636 0
M  V30 14 C -1.6167 0.3716 -1.2717 0
M  V30 15 C -3.4302 0.5558 -2.8243 0
M  V30 16 C 1.1665 1.6502 0.2384 0 CFG=2
M  V30 17 C -2.343 -0.156 -2.3405 0
M  V30 18 C 2.1569 0.6192 0.8168 0
M  V30 19 C 1.7638 3.0536 0.3711 0
M  V30 20 O -1.8887 -1.3565 -2.8069 0
M  V30 21 C 1.7951 -0.8231 0.4404 0
M  V30 22 C -2.594 -1.9308 -3.9002 0
M  V30 23 C 2.8189 -1.8197 1.0024 0
M  V30 24 N 2.576 -3.2006 0.5461 0
M  V30 25 C 1.3161 -3.752 1.0756 0
M  V30 26 C 3.7312 -4.0529 0.8764 0
M  V30 27 C 0.3233 -3.9538 -0.0619 0
M  V30 28 C 3.7192 -5.3694 0.1044 0
M  V30 29 H -4.2292 5.6282 0.4889 0
M  V30 30 H -1.1915 5.6361 3.5301 0
M  V30 31 H -0.282 3.5422 2.6086 0
M  V30 32 H -4.6408 2.32 -2.6095 0
M  V30 33 H -0.3183 0.6935 1.4369 0
M  V30 34 H -0.7729 -0.202 -0.9003 0
M  V30 35 H -4.0331 0.1997 -3.6525 0
M  V30 36 H 1.0221 1.439 -0.8278 0
M  V30 37 H 3.1637 0.8322 0.4352 0
M  V30 38 H 2.2028 0.7128 1.9096 0
M  V30 39 H 1.1084 3.8101 -0.0723 0
M  V30 40 H 1.9261 3.3213 1.4208 0
M  V30 41 H 2.7276 3.1155 -0.1455 0
M  V30 42 H 0.7959 -1.0593 0.8187 0
M  V30 43 H 1.7605 -0.912 -0.6525 0
M  V30 44 H -3.6317 -2.1511 -3.6281 0
M  V30 45 H -2.1072 -2.878 -4.1514 0
M  V30 46 H -2.5451 -1.2859 -4.7839 0
M  V30 47 H 3.8086 -1.4971 0.654 0
M  V30 48 H 2.8358 -1.7695 2.099 0
M  V30 49 H 1.4653 -4.7159 1.5772 0
M  V30 50 H 0.8706 -3.1046 1.841 0
M  V30 51 H 4.6601 -3.5393 0.5977 0
M  V30 52 H 3.7861 -4.2448 1.9554 0
M  V30 53 H -0.6122 -4.3692 0.3264 0
M  V30 54 H 0.7149 -4.6517 -0.8094 0
M  V30 55 H 0.0863 -3.0113 -0.5653 0
M  V30 56 H 4.6373 -5.9295 0.3101 0
M  V30 57 H 3.6718 -5.19 -0.9749 0
M  V30 58 H 2.8751 -6.0068 0.3836 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 6 8
M  V30 29 1 10 11
M  V30 30 2 15 17
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 6 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 18 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 22 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 27 53
M  V30 56 1 27 54
M  V30 57 1 27 55
M  V30 58 1 28 56
M  V30 59 1 28 57
M  V30 60 1 28 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01103

>  <SMILES>
CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2

$$$$
DB01436
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9468 3.8705 -6.9595 0
M  V30 2 C 0.4432 2.6503 -6.418 0 CFG=2
M  V30 3 C 0.9731 2.4994 -5.0023 0
M  V30 4 C 0.8664 1.4906 -7.3195 0
M  V30 5 C 2.0778 1.5489 -4.836 0
M  V30 6 C 0.5136 3.27 -4.0012 0
M  V30 7 C 2.3895 1.2881 -7.3199 0 CFG=1
M  V30 8 C 2.2371 0.6336 -3.8582 0
M  V30 9 C 3.0669 1.6391 -5.9823 0
M  V30 10 O 2.6625 -0.0734 -7.6701 0
M  V30 11 C 1.3111 0.3331 -2.7843 0
M  V30 12 C 1.5326 -0.4695 -1.7248 0
M  V30 13 C 0.483 -0.7563 -0.6679 0 CFG=1
M  V30 14 C 2.8255 -1.2064 -1.4218 0
M  V30 15 C 0.9467 -0.3497 0.7613 0 CFG=1
M  V30 16 C -0.9234 -0.173 -0.7611 0
M  V30 17 C 3.3157 -0.9643 0.0113 0
M  V30 18 C -0.3179 -0.7574 1.5835 0 CFG=2
M  V30 19 C 2.2224 -1.1648 1.0729 0
M  V30 20 C 1.2351 1.1662 0.885 0
M  V30 21 C -1.4962 -0.356 0.648 0
M  V30 22 C -0.5116 -0.2066 3.0291 0 CFG=1
M  V30 23 C -1.8341 -0.7519 3.6367 0
M  V30 24 C 0.6683 -0.5468 3.9448 0
M  V30 25 C -2.2099 -0.12 4.9833 0
M  V30 26 C -3.6429 -0.4459 5.4262 0
M  V30 27 C -3.967 -1.9422 5.596 0
M  V30 28 C -5.4335 -2.1094 6.0039 0
M  V30 29 C -3.0641 -2.622 6.6257 0
M  V30 30 H 0.4739 4.0296 -7.7935 0
M  V30 31 H -0.6514 2.7163 -6.3986 0
M  V30 32 H 0.5402 1.6693 -8.3519 0
M  V30 33 H 0.3615 0.5694 -6.9988 0
M  V30 34 H -0.2685 4.0025 -4.1743 0
M  V30 35 H 0.9306 3.2232 -3.0002 0
M  V30 36 H 2.8412 1.902 -8.1076 0
M  V30 37 H 3.1301 0.0151 -3.8999 0
M  V30 38 H 3.9364 0.9915 -5.8163 0
M  V30 39 H 3.4504 2.6676 -6.0244 0
M  V30 40 H 2.3589 -0.6293 -6.9304 0
M  V30 41 H 0.3325 0.7951 -2.8847 0
M  V30 42 H 0.3471 -1.8511 -0.6895 0
M  V30 43 H 2.6478 -2.2806 -1.5612 0
M  V30 44 H 3.6362 -0.9385 -2.1041 0
M  V30 45 H -0.9159 0.8925 -1.0163 0
M  V30 46 H -1.5321 -0.6866 -1.5125 0
M  V30 47 H 4.1496 -1.6437 0.2245 0
M  V30 48 H 3.7226 0.0511 0.0894 0
M  V30 49 H -0.3268 -1.8559 1.6535 0
M  V30 50 H 1.9769 -2.2334 1.1239 0
M  V30 51 H 2.643 -0.8984 2.0456 0
M  V30 52 H 0.3307 1.772 0.7681 0
M  V30 53 H 1.9501 1.5168 0.1347 0
M  V30 54 H 1.6584 1.4089 1.8647 0
M  V30 55 H -1.9775 0.5754 0.9675 0
M  V30 56 H -2.262 -1.1402 0.6498 0
M  V30 57 H -0.5951 0.8865 2.9801 0
M  V30 58 H -1.7535 -1.84 3.7479 0
M  V30 59 H -2.6621 -0.5668 2.9442 0
M  V30 60 H 1.5742 -0.0212 3.6385 0
M  V30 61 H 0.4887 -0.2351 4.9772 0
M  V30 62 H 0.8707 -1.6227 3.9477 0
M  V30 63 H -2.1213 0.9706 4.9051 0
M  V30 64 H -1.5122 -0.4335 5.7657 0
M  V30 65 H -3.8322 0.0749 6.374 0
M  V30 66 H -4.3383 -0.012 4.6959 0
M  V30 67 H -3.8359 -2.4507 4.6336 0
M  V30 68 H -6.0984 -1.6611 5.258 0
M  V30 69 H -5.6353 -1.6324 6.9691 0
M  V30 70 H -5.6955 -3.1693 6.0886 0
M  V30 71 H -2.0202 -2.6282 6.298 0
M  V30 72 H -3.1152 -2.1145 7.595 0
M  V30 73 H -3.3625 -3.6653 6.775 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 30 1 17 19
M  V30 31 1 18 21
M  V30 32 1 1 30
M  V30 33 1 2 31
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 16 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 19 50
M  V30 53 1 19 51
M  V30 54 1 20 52
M  V30 55 1 20 53
M  V30 56 1 20 54
M  V30 57 1 21 55
M  V30 58 1 21 56
M  V30 59 1 22 57
M  V30 60 1 23 58
M  V30 61 1 23 59
M  V30 62 1 24 60
M  V30 63 1 24 61
M  V30 64 1 24 62
M  V30 65 1 25 63
M  V30 66 1 25 64
M  V30 67 1 26 65
M  V30 68 1 26 66
M  V30 69 1 27 67
M  V30 70 1 28 68
M  V30 71 1 28 69
M  V30 72 1 28 70
M  V30 73 1 29 71
M  V30 74 1 29 72
M  V30 75 1 29 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 7 13 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01436

>  <SMILES>
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

$$$$
DB01624
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.7698 -3.0145 -2.4436 0
M  V30 2 C 1.2565 -2.5084 -3.0878 0
M  V30 3 C 0.2306 -2.1245 -2.2249 0
M  V30 4 C 1.066 -2.4871 -4.4656 0
M  V30 5 C -1.0031 -1.6909 -2.7354 0
M  V30 6 C -0.1715 -2.1046 -4.9844 0
M  V30 7 C -1.2169 -1.7301 -4.1272 0
M  V30 8 C -2.1109 -1.2475 -1.8495 0
M  V30 9 S -2.806 -1.3643 -4.8698 0
M  V30 10 C -3.5124 -1.6461 -2.1626 0
M  V30 11 C -1.9388 -0.3323 -0.8663 0
M  V30 12 C -3.9246 -1.6902 -3.5077 0
M  V30 13 C -4.4311 -1.9883 -1.1554 0
M  V30 14 C -0.6914 0.4077 -0.4477 0
M  V30 15 C -5.2537 -2.0119 -3.8173 0
M  V30 16 C -5.7482 -2.3224 -1.4759 0
M  V30 17 C -0.2256 -0.0219 0.9543 0
M  V30 18 C -6.1618 -2.3246 -2.8049 0
M  V30 19 N 1.0909 0.5274 1.3206 0
M  V30 20 C 1.0533 1.992 1.5106 0
M  V30 21 C 1.5699 -0.0973 2.5729 0
M  V30 22 C 2.4111 2.5678 1.9835 0
M  V30 23 C 2.9308 0.4701 3.0322 0
M  V30 24 N 2.8947 1.9342 3.2239 0
M  V30 25 C 4.2279 2.4255 3.6281 0
M  V30 26 C 4.2702 3.8965 4.0798 0
M  V30 27 O 3.5376 4.0835 5.287 0
M  V30 28 H 0.3985 -2.1633 -1.1523 0
M  V30 29 H 1.8657 -2.7837 -5.1389 0
M  V30 30 H -0.3217 -2.1219 -6.0618 0
M  V30 31 H -2.8142 0.0092 -0.312 0
M  V30 32 H -4.127 -2.0011 -0.1114 0
M  V30 33 H -0.9357 1.4771 -0.4482 0
M  V30 34 H 0.1191 0.2907 -1.1726 0
M  V30 35 H -5.5874 -2.036 -4.8522 0
M  V30 36 H -6.4506 -2.5799 -0.6869 0
M  V30 37 H -0.9843 0.2528 1.6999 0
M  V30 38 H -0.1602 -1.1179 0.9661 0
M  V30 39 H -7.188 -2.581 -3.0562 0
M  V30 40 H 0.8037 2.4855 0.5649 0
M  V30 41 H 0.2773 2.2652 2.2386 0
M  V30 42 H 0.8341 0.0393 3.3773 0
M  V30 43 H 1.6887 -1.1768 2.4189 0
M  V30 44 H 3.1483 2.4478 1.1783 0
M  V30 45 H 2.2694 3.6424 2.1404 0
M  V30 46 H 3.6995 0.1971 2.2964 0
M  V30 47 H 3.1972 -0.0161 3.9786 0
M  V30 48 H 4.9475 2.2822 2.8121 0
M  V30 49 H 4.572 1.8226 4.4784 0
M  V30 50 H 5.3088 4.1821 4.2778 0
M  V30 51 H 3.8783 4.5726 3.3149 0
M  V30 52 H 3.4978 5.0396 5.4523 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 2 10 12
M  V30 29 1 16 18
M  V30 30 1 23 24
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 11 31
M  V30 35 1 13 32
M  V30 36 1 14 33
M  V30 37 1 14 34
M  V30 38 1 15 35
M  V30 39 1 16 36
M  V30 40 1 17 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 23 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 26 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01624

>  <SMILES>
OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

$$$$
DB01380
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9085 3.6367 -5.4993 0
M  V30 2 C 2.1406 3.0978 -4.7063 0
M  V30 3 C 2.0123 1.6228 -4.7067 0
M  V30 4 C 1.251 3.8824 -3.7807 0
M  V30 5 C 1.2177 0.9783 -3.8331 0
M  V30 6 C 1.023 3.1126 -2.4874 0
M  V30 7 C 0.4474 1.6791 -2.6981 0 CFG=2
M  V30 8 C 1.0249 -0.5137 -3.9687 0
M  V30 9 C 0.6393 0.8599 -1.3699 0 CFG=1
M  V30 10 C -1.0338 1.7704 -3.1304 0
M  V30 11 C 1.246 -1.2392 -2.6482 0
M  V30 12 C -0.1229 1.3959 -0.1424 0
M  V30 13 C 0.3555 -0.661 -1.54 0 CFG=1
M  V30 14 O -0.8012 2.4211 -0.158 0
M  V30 15 C 0.0526 0.628 1.1616 0
M  V30 16 C 0.6003 -1.3724 -0.2006 0 CFG=1
M  V30 17 C -0.3007 -0.8493 0.9495 0 CFG=1
M  V30 18 C 0.4088 -2.8827 -0.1492 0
M  V30 19 C 0.1141 -1.8342 2.0863 0 CFG=1
M  V30 20 C -1.8184 -0.9684 0.6459 0
M  V30 21 C 0.2376 -3.1992 1.3472 0
M  V30 22 O 1.4147 -1.4796 2.5663 0
M  V30 23 C -0.8773 -1.9023 3.2743 0
M  V30 24 O -1.7575 -2.7648 3.3307 0
M  V30 25 C -0.7167 -0.8443 4.3629 0
M  V30 26 O -1.75 -0.9733 5.3413 0
M  V30 27 C -1.6398 -0.0999 6.3757 0
M  V30 28 O -0.7526 0.7318 6.5022 0
M  V30 29 C -2.7631 -0.301 7.3455 0
M  V30 30 H 2.556 1.1145 -5.4958 0
M  V30 31 H 0.3101 4.1003 -4.2955 0
M  V30 32 H 1.7429 4.8339 -3.5502 0
M  V30 33 H 0.3649 3.7117 -1.8491 0
M  V30 34 H 1.9851 3.0448 -1.9602 0
M  V30 35 H 0.0078 -0.71 -4.3298 0
M  V30 36 H 1.704 -0.9358 -4.7196 0
M  V30 37 H 1.7005 0.9582 -1.0892 0
M  V30 38 H -1.621 2.4025 -2.4581 0
M  V30 39 H -1.1324 2.2027 -4.1333 0
M  V30 40 H -1.5185 0.7897 -3.1608 0
M  V30 41 H 2.3027 -1.1672 -2.3594 0
M  V30 42 H 1.0282 -2.3036 -2.7933 0
M  V30 43 H -0.6879 -0.8146 -1.8366 0
M  V30 44 H 1.089 0.7709 1.4861 0
M  V30 45 H -0.5952 1.0832 1.9173 0
M  V30 46 H 1.6539 -1.1854 0.0641 0
M  V30 47 H 1.2663 -3.4182 -0.5695 0
M  V30 48 H -0.4802 -3.1943 -0.709 0
M  V30 49 H -2.1179 -0.3895 -0.2328 0
M  V30 50 H -2.4114 -0.5839 1.4839 0
M  V30 51 H -2.1321 -2.0023 0.4724 0
M  V30 52 H -0.6456 -3.8348 1.4693 0
M  V30 53 H 1.0994 -3.7742 1.7051 0
M  V30 54 H 1.7849 -2.243 3.0473 0
M  V30 55 H 0.2575 -0.9933 4.8403 0
M  V30 56 H -0.7814 0.1455 3.9066 0
M  V30 57 H -3.7194 -0.1223 6.8473 0
M  V30 58 H -2.7243 -1.3144 7.7527 0
M  V30 59 H -2.6617 0.4103 8.1702 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 6 7
M  V30 30 1 11 13
M  V30 31 1 16 17
M  V30 32 1 19 21
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 6 34
M  V30 38 1 8 35
M  V30 39 1 8 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 11 42
M  V30 46 1 13 43
M  V30 47 1 15 44
M  V30 48 1 15 45
M  V30 49 1 16 46
M  V30 50 1 18 47
M  V30 51 1 18 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 20 51
M  V30 55 1 21 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 58 1 25 55
M  V30 59 1 25 56
M  V30 60 1 29 57
M  V30 61 1 29 58
M  V30 62 1 29 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01380

>  <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

$$$$
DB01656
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.3684 3.6975 1.0671 0
M  V30 2 C -4.5757 2.5331 0.6615 0
M  V30 3 C -4.3787 1.1497 0.7733 0
M  V30 4 C -5.8353 2.9878 0.2884 0
M  V30 5 N -3.128 0.5905 1.1367 0
M  V30 6 C -5.4664 0.2955 0.5516 0
M  V30 7 N -6.896 2.18 0.0429 0
M  V30 8 C -1.9938 0.7707 0.3652 0
M  V30 9 Cl -5.333 -1.4164 0.721 0
M  V30 10 C -6.6849 0.8509 0.1845 0
M  V30 11 O -1.9671 1.3771 -0.7003 0
M  V30 12 C -0.7579 0.1042 0.8617 0
M  V30 13 C 0.2105 -0.2816 -0.0765 0
M  V30 14 C -0.5384 -0.1298 2.221 0
M  V30 15 C 1.396 -0.9073 0.3315 0
M  V30 16 C 0.6337 -0.7673 2.6292 0
M  V30 17 O 2.3279 -1.3675 -0.5588 0
M  V30 18 C 1.6082 -1.1499 1.6974 0
M  V30 19 C 2.4616 -0.6268 -1.7751 0
M  V30 20 O 2.6893 -1.768 2.2658 0
M  V30 21 C 3.7607 -1.0255 -2.4077 0
M  V30 22 C 3.9394 -1.6115 1.612 0
M  V30 23 C 5.0563 -0.4053 -1.9497 0
M  V30 24 C 4.501 -0.0692 -3.3072 0
M  V30 25 F 4.1704 -0.2972 1.3659 0
M  V30 26 F 4.8941 -1.9989 2.502 0
M  V30 27 H -6.0413 4.0508 0.1886 0
M  V30 28 H -3.1429 -0.1671 1.8095 0
M  V30 29 H -7.5538 0.2275 -0.0099 0
M  V30 30 H 0.0031 -0.1056 -1.129 0
M  V30 31 H -1.2481 0.1942 2.9769 0
M  V30 32 H 0.8039 -0.9514 3.6886 0
M  V30 33 H 1.6464 -0.8887 -2.4588 0
M  V30 34 H 2.4465 0.4526 -1.5774 0
M  V30 35 H 3.7711 -2.0768 -2.6734 0
M  V30 36 H 4.0525 -2.2258 0.7152 0
M  V30 37 H 5.0233 0.3609 -1.1823 0
M  V30 38 H 5.9345 -1.0392 -1.9026 0
M  V30 39 H 4.1009 0.9275 -3.4563 0
M  V30 40 H 5.0055 -0.4767 -4.1762 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 7 10
M  V30 27 1 16 18
M  V30 28 1 23 24
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 10 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 19 33
M  V30 36 1 19 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 39 1 23 37
M  V30 40 1 23 38
M  V30 41 1 24 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01656

>  <SMILES>
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl

$$$$
DB01145
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1816 1.426 -1.0065 0
M  V30 2 O -3.3938 1.4669 -0.2073 0
M  V30 3 O -2.0946 2.1865 -2.2405 0
M  V30 4 C -0.8395 1.9449 0.0365 0
M  V30 5 C -1.8618 -0.2758 -1.4051 0
M  V30 6 C 0.2998 2.5127 -0.5309 0
M  V30 7 C -0.9449 1.81 1.419 0
M  V30 8 C -2.4106 -1.2878 -0.619 0
M  V30 9 C -1.0988 -0.5915 -2.5267 0
M  V30 10 C 1.3508 2.9272 0.2958 0
M  V30 11 C 0.1137 2.2296 2.2303 0
M  V30 12 C -2.1643 -2.627 -0.9447 0
M  V30 13 C -0.8618 -1.9341 -2.837 0
M  V30 14 C 1.2756 2.8029 1.6891 0
M  V30 15 C -1.3714 -2.976 -2.0452 0
M  V30 16 N 2.291 3.1737 2.5487 0
M  V30 17 N -1.1206 -4.2785 -2.4295 0
M  V30 18 C 3.502 3.8742 2.1608 0
M  V30 19 C -1.4829 -5.4614 -1.6723 0
M  V30 20 S 3.2961 5.7175 1.9454 0 CFG=2
M  V30 21 S -0.2874 -5.9004 -0.3064 0 CFG=2
M  V30 22 O 4.8068 6.3546 1.7115 0
M  V30 23 O 2.8207 6.347 3.4033 0
M  V30 24 O 1.1597 -6.2724 -1.0243 0
M  V30 25 O -0.778 -7.3379 0.3532 0
M  V30 26 H 0.3846 2.6395 -1.608 0
M  V30 27 H -1.8364 1.3868 1.876 0
M  V30 28 H -3.0362 -1.0524 0.2392 0
M  V30 29 H -0.6929 0.1871 -3.168 0
M  V30 30 H 2.2276 3.3524 -0.1835 0
M  V30 31 H 0.0193 2.1093 3.3076 0
M  V30 32 H -2.6167 -3.387 -0.315 0
M  V30 33 H -0.2691 -2.1649 -3.7199 0
M  V30 34 H 2.0948 3.1437 3.543 0
M  V30 35 H -0.4079 -4.4216 -3.1385 0
M  V30 36 H 4.2425 3.7631 2.9596 0
M  V30 37 H 3.948 3.4748 1.2452 0
M  V30 38 H -2.4842 -5.3979 -1.2361 0
M  V30 39 H -1.4756 -6.3256 -2.3444 0
M  V30 40 H 3.6407 6.6072 3.8842 0
M  V30 41 H -0.277 -8.0497 -0.1116 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 11 14
M  V30 26 1 13 15
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 23 40
M  V30 42 1 25 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01145

>  <SMILES>
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

$$$$
DB01138
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4064 4.2326 -0.1625 0 CFG=2
M  V30 2 O -0.3826 4.8036 1.2255 0
M  V30 3 C -1.8263 4.9874 -0.9901 0
M  V30 4 C -1.0921 2.5433 -0.0401 0
M  V30 5 C -2.6936 5.8375 -0.2962 0
M  V30 6 C -2.053 4.732 -2.3477 0
M  V30 7 C -0.1404 1.6416 0.7449 0
M  V30 8 C -3.7845 6.4149 -0.9488 0
M  V30 9 C -3.1448 5.31 -2.9987 0
M  V30 10 C -0.6553 0.2047 0.8305 0
M  V30 11 C -4.0105 6.1495 -2.2986 0
M  V30 12 C -0.3589 -0.5726 -0.4294 0
M  V30 13 C 0.0499 -0.5602 1.9252 0
M  V30 14 O -0.7365 -0.2428 -1.545 0
M  V30 15 N 0.4455 -1.6527 -0.0642 0
M  V30 16 O 0.0191 -0.2552 3.1086 0
M  V30 17 N 0.66 -1.6628 1.3239 0
M  V30 18 C 1.2115 -2.3812 -1.0033 0
M  V30 19 C 1.1183 -2.7795 2.061 0
M  V30 20 C 2.5874 -2.569 -0.8199 0
M  V30 21 C 0.5956 -2.92 -2.1394 0
M  V30 22 C 1.9633 -2.5921 3.1617 0
M  V30 23 C 0.7356 -4.0807 1.7106 0
M  V30 24 C 3.3313 -3.2963 -1.7518 0
M  V30 25 C 1.3414 -3.6455 -3.0711 0
M  V30 26 C 2.4279 -3.6881 3.8921 0
M  V30 27 C 1.2027 -5.176 2.4409 0
M  V30 28 C 2.7079 -3.8352 -2.8754 0
M  V30 29 C 2.0496 -4.9792 3.5298 0
M  V30 30 H -2.0652 2.5997 0.4593 0
M  V30 31 H -1.2379 2.1747 -1.0583 0
M  V30 32 H -2.5236 6.0561 0.7562 0
M  V30 33 H -1.3836 4.0857 -2.9102 0
M  V30 34 H -0.0106 2.0521 1.7547 0
M  V30 35 H 0.8547 1.6573 0.2804 0
M  V30 36 H -4.4547 7.0743 -0.4028 0
M  V30 37 H -3.3186 5.1086 -4.0528 0
M  V30 38 H -1.7322 0.1602 1.0282 0
M  V30 39 H -4.8593 6.6015 -2.8059 0
M  V30 40 H 3.0982 -2.1482 0.0421 0
M  V30 41 H -0.4693 -2.7809 -2.3112 0
M  V30 42 H 2.2677 -1.5922 3.4635 0
M  V30 43 H 0.0655 -4.2589 0.8739 0
M  V30 44 H 4.3984 -3.4396 -1.6008 0
M  V30 45 H 0.8549 -4.0593 -3.9508 0
M  V30 46 H 3.0815 -3.5317 4.7468 0
M  V30 47 H 0.902 -6.1825 2.1612 0
M  V30 48 H 3.2881 -4.3992 -3.6014 0
M  V30 49 H 2.4101 -5.8317 4.1002 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 9 11
M  V30 30 1 15 17
M  V30 31 1 25 28
M  V30 32 1 27 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 5 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 7 35
M  V30 39 1 8 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 27 47
M  V30 51 1 28 48
M  V30 52 1 29 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01138

>  <SMILES>
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB00882
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.7434 0.2386 -0.7955 0
M  V30 2 C -2.9684 1.4893 -1.7397 0
M  V30 3 C -3.9338 2.4482 -2.3159 0
M  V30 4 C -1.6226 1.5468 -1.9134 0
M  V30 5 C -4.8007 2.0489 -3.3435 0
M  V30 6 C -4.0022 3.7657 -1.8418 0
M  V30 7 C -0.7408 0.5495 -1.2514 0
M  V30 8 C -1.0215 2.6023 -2.7745 0
M  V30 9 C -5.7121 2.9535 -3.8918 0
M  V30 10 C -4.9134 4.6691 -2.3926 0
M  V30 11 C -0.1016 -0.4321 -2.0148 0
M  V30 12 C -0.5089 0.5951 0.1295 0
M  V30 13 C -1.217 2.6027 -4.1626 0
M  V30 14 C -0.2172 3.5958 -2.1997 0
M  V30 15 C -5.7667 4.2628 -3.417 0
M  V30 16 C 0.7425 -1.3604 -1.4005 0
M  V30 17 C 0.3361 -0.3377 0.7418 0
M  V30 18 C -0.6366 3.5927 -4.9576 0
M  V30 19 C 0.3637 4.5838 -2.9969 0
M  V30 20 C 0.964 -1.3213 -0.0219 0
M  V30 21 C 0.1516 4.5831 -4.3744 0
M  V30 22 O 1.8095 -2.288 0.447 0
M  V30 23 C 2.043 -2.3212 1.8583 0
M  V30 24 C 2.9947 -3.4946 2.1563 0
M  V30 25 N 3.3147 -3.7637 3.5731 0
M  V30 26 C 2.1377 -4.2224 4.3244 0
M  V30 27 C 4.0038 -2.622 4.194 0
M  V30 28 C 2.4603 -5.4871 5.1113 0
M  V30 29 C 4.6504 -2.9502 5.5343 0
M  V30 30 H -4.7693 1.0301 -3.7229 0
M  V30 31 H -3.3435 4.0972 -1.0427 0
M  V30 32 H -6.3797 2.6358 -4.6884 0
M  V30 33 H -4.956 5.69 -2.0222 0
M  V30 34 H -0.2552 -0.4832 -3.0897 0
M  V30 35 H -0.9895 1.3561 0.7402 0
M  V30 36 H -1.824 1.8336 -4.6337 0
M  V30 37 H -0.0386 3.6071 -1.1273 0
M  V30 38 H -6.4757 4.967 -3.8447 0
M  V30 39 H 1.2319 -2.1215 -2.0032 0
M  V30 40 H 0.4797 -0.2651 1.8143 0
M  V30 41 H -0.7995 3.5897 -6.0321 0
M  V30 42 H 0.9837 5.3523 -2.5429 0
M  V30 43 H 0.6038 5.3528 -4.9944 0
M  V30 44 H 1.0934 -2.4671 2.3854 0
M  V30 45 H 2.5067 -1.3796 2.1731 0
M  V30 46 H 2.5857 -4.4086 1.704 0
M  V30 47 H 3.9312 -3.3317 1.6057 0
M  V30 48 H 1.7474 -3.4445 4.9917 0
M  V30 49 H 1.3122 -4.4796 3.6483 0
M  V30 50 H 4.8092 -2.287 3.5282 0
M  V30 51 H 3.3243 -1.7711 4.3252 0
M  V30 52 H 1.5645 -5.8404 5.6326 0
M  V30 53 H 3.2371 -5.3237 5.8625 0
M  V30 54 H 2.7953 -6.2885 4.444 0
M  V30 55 H 5.2605 -2.1049 5.8698 0
M  V30 56 H 5.3057 -3.8236 5.4552 0
M  V30 57 H 3.9018 -3.1391 6.3093 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 10 15
M  V30 30 1 17 20
M  V30 31 1 19 21
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 21 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 26 48
M  V30 51 1 26 49
M  V30 52 1 27 50
M  V30 53 1 27 51
M  V30 54 1 28 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 29 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00882

>  <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB01136
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.476 -2.2231 -0.7141 0
M  V30 2 C 0.502 -2.3393 -2.0846 0
M  V30 3 C -0.2158 -3.282 -0.0419 0
M  V30 4 C 0.3842 -1.1663 -2.8722 0
M  V30 5 C 0.6872 -3.5715 -2.7338 0
M  V30 6 C -0.5298 -2.8617 1.3956 0 CFG=2
M  V30 7 C 0.4099 -1.2912 -4.2633 0
M  V30 8 C 0.2242 0.2328 -2.5828 0
M  V30 9 C 0.7137 -3.6564 -4.1249 0
M  V30 10 O -1.1336 -3.9563 2.0984 0
M  V30 11 C -1.4807 -1.6517 1.4515 0
M  V30 12 N 0.2573 -0.0308 -4.7908 0
M  V30 13 C 0.5674 -2.5178 -4.9168 0
M  V30 14 C 0.1415 0.9107 -3.7985 0
M  V30 15 C 0.1416 0.9905 -1.3959 0
M  V30 16 N -1.784 -1.3446 2.8639 0
M  V30 17 C -0.0269 2.2983 -3.8883 0
M  V30 18 C -0.0291 2.3777 -1.4635 0
M  V30 19 C -2.6906 -0.1877 2.9865 0
M  V30 20 C -0.1128 3.0201 -2.6948 0
M  V30 21 C -2.0255 1.1648 2.6811 0
M  V30 22 O -0.8812 1.3111 3.5369 0
M  V30 23 C 0.0227 2.1827 2.9834 0
M  V30 24 C 1.1756 1.688 2.3548 0
M  V30 25 C -0.1978 3.5556 3.1142 0
M  V30 26 O 1.2984 0.3239 2.295 0
M  V30 27 C 2.0903 2.6021 1.8246 0
M  V30 28 C 0.723 4.455 2.5836 0
M  V30 29 C 2.493 -0.1916 1.7192 0
M  V30 30 C 1.8625 3.9788 1.9371 0
M  V30 31 H -1.1484 -3.5414 -0.561 0
M  V30 32 H 0.4164 -4.1773 -0.0082 0
M  V30 33 H 0.8278 -4.4851 -2.164 0
M  V30 34 H 0.404 -2.6124 1.9124 0
M  V30 35 H 0.8545 -4.6247 -4.6001 0
M  V30 36 H -1.5885 -3.5298 2.8556 0
M  V30 37 H -2.4163 -1.9017 0.9375 0
M  V30 38 H -1.0238 -0.7957 0.9522 0
M  V30 39 H 0.2362 0.1757 -5.7781 0
M  V30 40 H 0.587 -2.5876 -5.9996 0
M  V30 41 H 0.2171 0.5016 -0.4312 0
M  V30 42 H -0.9034 -1.0676 3.3181 0
M  V30 43 H -0.0895 2.8022 -4.8472 0
M  V30 44 H -0.0939 2.9547 -0.5443 0
M  V30 45 H -3.5827 -0.3254 2.3652 0
M  V30 46 H -3.03 -0.1714 4.029 0
M  V30 47 H -0.2442 4.0991 -2.7293 0
M  V30 48 H -1.7533 1.2236 1.6196 0
M  V30 49 H -2.735 1.9713 2.901 0
M  V30 50 H -1.0776 3.9204 3.6357 0
M  V30 51 H 2.9906 2.2789 1.3125 0
M  V30 52 H 0.5577 5.5249 2.6804 0
M  V30 53 H 2.5656 0.071 0.6591 0
M  V30 54 H 2.4558 -1.2824 1.7886 0
M  V30 55 H 3.3761 0.1445 2.2726 0
M  V30 56 H 2.5827 4.6801 1.5223 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 9 13
M  V30 31 1 12 14
M  V30 32 1 18 20
M  V30 33 1 28 30
M  V30 34 1 3 31
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 25 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 29 55
M  V30 59 1 30 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01136

>  <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2

$$$$
DB01627
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.3184 -2.6294 5.0243 0
M  V30 2 C -1.8209 -2.195 4.056 0 CFG=1
M  V30 3 C -0.4099 -1.314 6.2615 0
M  V30 4 O -1.6034 -1.0175 3.2648 0
M  V30 5 C -2.3831 -3.3456 3.2011 0 CFG=2
M  V30 6 C -0.7439 -1.1961 2.1168 0 CFG=1
M  V30 7 O -2.5933 -4.5504 3.9483 0
M  V30 8 C -1.4811 -3.6155 1.9974 0 CFG=2
M  V30 9 C -1.2542 -2.3293 1.1983 0 CFG=1
M  V30 10 C -0.6337 0.1829 1.407 0 CFG=2
M  V30 11 O -2.1194 -4.6014 1.1636 0
M  V30 12 O -2.5088 -1.9961 0.5791 0
M  V30 13 N 0.2873 0.1825 0.2604 0
M  V30 14 C -0.2539 1.3372 2.3824 0 CFG=2
M  V30 15 C -0.1177 -0.1223 -1.0253 0
M  V30 16 O -0.0983 2.5575 1.6394 0
M  V30 17 C 1.0468 1.1232 3.1495 0
M  V30 18 O -1.2564 -0.5249 -1.2556 0
M  V30 19 C 0.9932 0.0537 -2.0791 0 CFG=1
M  V30 20 N 0.5686 -0.4194 -3.4104 0
M  V30 21 C 1.3454 1.5339 -2.2827 0
M  V30 22 C 1.2849 0.3994 -4.3854 0
M  V30 23 C 0.7796 -1.8453 -3.6063 0
M  V30 24 C 1.1335 1.7896 -3.7769 0 CFG=2
M  V30 25 C 2.0932 2.8118 -4.3908 0
M  V30 26 C 2.0258 4.2086 -3.7659 0
M  V30 27 C 0.6717 4.8823 -3.9264 0
M  V30 28 H -2.5875 -1.9454 4.7981 0
M  V30 29 H -1.3118 -1.4254 6.8691 0
M  V30 30 H -0.4088 -0.3315 5.7832 0
M  V30 31 H 0.4603 -1.3796 6.92 0
M  V30 32 H -3.3746 -3.0502 2.8337 0
M  V30 33 H 0.2554 -1.4793 2.4679 0
M  V30 34 H -2.6848 -5.2565 3.2775 0
M  V30 35 H -0.5285 -4.0505 2.3183 0
M  V30 36 H -0.5431 -2.5423 0.3925 0
M  V30 37 H -1.6238 0.4495 1.0128 0
M  V30 38 H -2.7536 -4.0911 0.6152 0
M  V30 39 H -2.2888 -1.432 -0.201 0
M  V30 40 H 1.2081 0.5837 0.3984 0
M  V30 41 H -1.0641 1.5 3.1024 0
M  V30 42 H -0.9317 2.7075 1.1571 0
M  V30 43 H 0.9995 0.2519 3.8059 0
M  V30 44 H 1.2659 2.0005 3.7689 0
M  V30 45 H 1.8989 1.0061 2.4723 0
M  V30 46 H 1.8873 -0.4817 -1.7314 0
M  V30 47 H 0.7301 2.2165 -1.686 0
M  V30 48 H 2.3943 1.6974 -2.0063 0
M  V30 49 H 2.3414 0.1117 -4.4623 0
M  V30 50 H 0.828 0.3437 -5.3788 0
M  V30 51 H 0.2097 -2.4271 -2.8738 0
M  V30 52 H 0.4264 -2.1498 -4.5975 0
M  V30 53 H 1.8357 -2.1244 -3.5188 0
M  V30 54 H 0.0981 2.1228 -3.9332 0
M  V30 55 H 1.8916 2.8902 -5.4667 0
M  V30 56 H 3.124 2.4463 -4.2976 0
M  V30 57 H 2.2861 4.1632 -2.7025 0
M  V30 58 H 2.7856 4.8373 -4.2459 0
M  V30 59 H 0.7187 5.912 -3.5573 0
M  V30 60 H 0.3697 4.913 -4.978 0
M  V30 61 H -0.1048 4.363 -3.3571 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 8 9
M  V30 28 1 22 24
M  V30 29 1 2 28
M  V30 30 1 3 29
M  V30 31 1 3 30
M  V30 32 1 3 31
M  V30 33 1 5 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 8 35
M  V30 37 1 9 36
M  V30 38 1 10 37
M  V30 39 1 11 38
M  V30 40 1 12 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 19 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 23 53
M  V30 55 1 24 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 26 57
M  V30 59 1 26 58
M  V30 60 1 27 59
M  V30 61 1 27 60
M  V30 62 1 27 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 5 6 8 9 10 14 19 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01627

>  <SMILES>
[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

$$$$
DB00984
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.3002 -0.5624 2.7341 0
M  V30 2 C -7.1492 -0.1924 2.5193 0
M  V30 3 C -6.0379 -0.7509 3.3231 0
M  V30 4 C -6.8175 0.894 1.5305 0
M  V30 5 C -4.7595 -0.4302 3.0588 0
M  V30 6 C -5.4867 0.6036 0.8566 0
M  V30 7 C -4.3325 0.415 1.8645 0 CFG=2
M  V30 8 C -3.6621 -0.8724 3.9951 0
M  V30 9 C -3.0868 -0.2004 1.1567 0 CFG=2
M  V30 10 C -2.4756 -1.4776 3.2535 0
M  V30 11 C -1.9562 -0.5116 2.1816 0 CFG=1
M  V30 12 C -2.5792 0.6753 -0.0177 0
M  V30 13 C -0.7534 -1.0844 1.4299 0 CFG=1
M  V30 14 C -1.2845 0.1519 -0.6643 0
M  V30 15 C -0.192 -0.1047 0.3814 0 CFG=2
M  V30 16 C 0.4826 -1.5079 2.217 0
M  V30 17 C 1.0053 -0.9375 -0.129 0 CFG=2
M  V30 18 C 0.2959 1.2498 0.9572 0
M  V30 19 C 1.6041 -1.5372 1.1631 0
M  V30 20 O 1.9457 -0.1273 -0.8381 0
M  V30 21 C 2.8952 -0.806 -1.5427 0
M  V30 22 O 2.9881 -2.0229 -1.608 0
M  V30 23 C 3.8081 0.1796 -2.2255 0
M  V30 24 C 4.8967 -0.5347 -3.0207 0
M  V30 25 C 5.8138 0.4481 -3.7049 0
M  V30 26 C 5.5217 0.9134 -4.9939 0
M  V30 27 C 6.9534 0.9317 -3.0484 0
M  V30 28 C 6.3597 1.8389 -5.6177 0
M  V30 29 C 7.7899 1.8572 -3.6742 0
M  V30 30 C 7.4933 2.3102 -4.9582 0
M  V30 31 H -6.3337 -1.3649 4.1664 0
M  V30 32 H -7.6082 0.9343 0.7736 0
M  V30 33 H -6.7948 1.8531 2.059 0
M  V30 34 H -5.2575 1.4277 0.1716 0
M  V30 35 H -5.5927 -0.3016 0.2436 0
M  V30 36 H -4.0561 1.4043 2.256 0
M  V30 37 H -3.3237 0.0013 4.5667 0
M  V30 38 H -4.0318 -1.6007 4.727 0
M  V30 39 H -3.398 -1.1605 0.7159 0
M  V30 40 H -1.6852 -1.7013 3.979 0
M  V30 41 H -2.7691 -2.4309 2.7957 0
M  V30 42 H -1.665 0.4167 2.6883 0
M  V30 43 H -2.4312 1.7047 0.3289 0
M  V30 44 H -3.3415 0.7237 -0.8036 0
M  V30 45 H -1.107 -1.9895 0.9079 0
M  V30 46 H -1.5168 -0.7778 -1.1997 0
M  V30 47 H -0.9363 0.8641 -1.422 0
M  V30 48 H 0.7212 -0.7892 3.0089 0
M  V30 49 H 0.3535 -2.4881 2.6871 0
M  V30 50 H 0.64 -1.7425 -0.7824 0
M  V30 51 H -0.4971 1.8032 1.4668 0
M  V30 52 H 1.1117 1.129 1.6767 0
M  V30 53 H 0.6682 1.8982 0.1554 0
M  V30 54 H 1.9361 -2.5655 0.9819 0
M  V30 55 H 2.4788 -0.976 1.5107 0
M  V30 56 H 4.259 0.8187 -1.4573 0
M  V30 57 H 3.2017 0.805 -2.891 0
M  V30 58 H 5.4855 -1.1873 -2.3631 0
M  V30 59 H 4.4491 -1.1999 -3.7706 0
M  V30 60 H 4.6403 0.5558 -5.5214 0
M  V30 61 H 7.1979 0.5886 -2.0457 0
M  V30 62 H 6.1281 2.192 -6.6191 0
M  V30 63 H 8.6739 2.2245 -3.1596 0
M  V30 64 H 8.1458 3.03 -5.4452 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 6 7
M  V30 31 1 10 11
M  V30 32 1 14 15
M  V30 33 1 17 19
M  V30 34 1 29 30
M  V30 35 1 3 31
M  V30 36 1 4 32
M  V30 37 1 4 33
M  V30 38 1 6 34
M  V30 39 1 6 35
M  V30 40 1 7 36
M  V30 41 1 8 37
M  V30 42 1 8 38
M  V30 43 1 9 39
M  V30 44 1 10 40
M  V30 45 1 10 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 12 44
M  V30 49 1 13 45
M  V30 50 1 14 46
M  V30 51 1 14 47
M  V30 52 1 16 48
M  V30 53 1 16 49
M  V30 54 1 17 50
M  V30 55 1 18 51
M  V30 56 1 18 52
M  V30 57 1 18 53
M  V30 58 1 19 54
M  V30 59 1 19 55
M  V30 60 1 23 56
M  V30 61 1 23 57
M  V30 62 1 24 58
M  V30 63 1 24 59
M  V30 64 1 26 60
M  V30 65 1 27 61
M  V30 66 1 28 62
M  V30 67 1 29 63
M  V30 68 1 30 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00984

>  <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

$$$$
DB01261
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.3616 7.3428 2.6876 0
M  V30 2 C 2.0249 6.0537 2.5464 0
M  V30 3 C 3.0138 5.0804 2.4467 0
M  V30 4 C 0.6831 5.7011 2.5023 0
M  V30 5 F 4.3073 5.4265 2.4904 0
M  V30 6 C 2.6742 3.737 2.2999 0
M  V30 7 C 0.3449 4.36 2.3564 0
M  V30 8 C 1.3242 3.3617 2.2521 0
M  V30 9 F -0.9509 4.0208 2.3223 0
M  V30 10 C 0.9228 1.9156 2.0832 0
M  V30 11 C 0.4198 1.5689 0.6605 0 CFG=1
M  V30 12 N 1.4984 1.7254 -0.334 0
M  V30 13 C -0.0905 0.116 0.6183 0
M  V30 14 C -1.18 -0.1122 -0.4223 0
M  V30 15 O -1.8041 0.8226 -0.9232 0
M  V30 16 N -1.48 -1.4306 -0.7493 0
M  V30 17 C -2.5049 -1.6524 -1.7818 0
M  V30 18 C -1.001 -2.6203 -0.0364 0
M  V30 19 C -2.29 -2.9496 -2.4842 0
M  V30 20 C -0.4133 -3.6364 -1.0135 0
M  V30 21 N -2.9585 -3.4489 -3.5007 0
M  V30 22 N -1.3261 -3.8494 -2.1155 0
M  V30 23 N -2.4131 -4.6752 -3.8084 0
M  V30 24 C -1.4175 -4.9104 -2.9725 0
M  V30 25 C -0.5233 -6.089 -2.9089 0
M  V30 26 F -0.6686 -6.9461 -3.9477 0
M  V30 27 F 0.7856 -5.7161 -2.8822 0
M  V30 28 F -0.7296 -6.8039 -1.7695 0
M  V30 29 H -0.0886 6.4581 2.5808 0
M  V30 30 H 3.4689 3.0006 2.2247 0
M  V30 31 H 1.7644 1.2639 2.3544 0
M  V30 32 H 0.1359 1.6976 2.8178 0
M  V30 33 H -0.3859 2.2617 0.3934 0
M  V30 34 H 2.3794 1.3642 0.0268 0
M  V30 35 H 1.6507 2.7208 -0.5045 0
M  V30 36 H 0.7505 -0.5616 0.4328 0
M  V30 37 H -0.5319 -0.1566 1.5851 0
M  V30 38 H -3.4782 -1.6594 -1.2787 0
M  V30 39 H -2.5005 -0.833 -2.508 0
M  V30 40 H -1.8706 -3.0468 0.4799 0
M  V30 41 H -0.268 -2.3777 0.7343 0
M  V30 42 H -0.2322 -4.5913 -0.512 0
M  V30 43 H 0.5225 -3.2681 -1.4475 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 7 8
M  V30 29 1 20 22
M  V30 30 2 23 24
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 13 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01261

>  <SMILES>
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

$$$$
DB00886
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.5154 2.4516 -0.2449 0
M  V30 2 C 3.8747 0.9131 -1.1302 0 CFG=2
M  V30 3 C 1.7242 2.593 -0.5485 0
M  V30 4 N 2.951 -0.1321 -0.7346 0
M  V30 5 C 5.3328 0.4755 -0.9531 0
M  V30 6 C 1.2566 2.067 -1.905 0
M  V30 7 C 1.9343 -0.492 -1.6058 0
M  V30 8 C 3.3922 -1.1362 0.2536 0 CFG=2
M  V30 9 C 5.6715 -0.0088 0.4544 0
M  V30 10 C 0.8686 0.5833 -1.9309 0 CFG=1
M  V30 11 O 1.7229 -1.6817 -1.8608 0
M  V30 12 C 2.1877 -1.5565 1.119 0
M  V30 13 C 4.4716 -0.5918 1.1938 0
M  V30 14 N -0.2196 0.2947 -0.9907 0
M  V30 15 O 1.1119 -0.9784 1.222 0
M  V30 16 O 2.425 -2.6833 1.8239 0
M  V30 17 C -1.5283 0.6625 -1.2069 0
M  V30 18 O -1.8777 1.2868 -2.2048 0
M  V30 19 C -2.4903 0.2112 -0.1027 0 CFG=1
M  V30 20 S -2.13 1.1931 1.4141 0
M  V30 21 C -3.9494 0.3713 -0.5538 0
M  V30 22 C -4.937 -0.3761 0.3149 0
M  V30 23 C -5.1176 -1.7575 0.1552 0
M  V30 24 C -5.6764 0.2963 1.2967 0
M  V30 25 C -6.0211 -2.4508 0.9624 0
M  V30 26 C -6.5783 -0.3992 2.1036 0
M  V30 27 C -6.7506 -1.7718 1.9364 0
M  V30 28 H 3.7457 1.1137 -2.1995 0
M  V30 29 H 1.4982 3.6636 -0.4899 0
M  V30 30 H 1.1913 2.12 0.2819 0
M  V30 31 H 5.5184 -0.3587 -1.6445 0
M  V30 32 H 6.0274 1.2693 -1.2546 0
M  V30 33 H 0.3638 2.6466 -2.1761 0
M  V30 34 H 1.9847 2.2908 -2.693 0
M  V30 35 H 3.7497 -2.0138 -0.2986 0
M  V30 36 H 6.0889 0.8151 1.0459 0
M  V30 37 H 6.4658 -0.7621 0.3854 0
M  V30 38 H 0.5 0.3549 -2.9394 0
M  V30 39 H 4.8142 -1.3731 1.8836 0
M  V30 40 H 4.0378 0.189 1.8333 0
M  V30 41 H 0.016 -0.2386 -0.1517 0
M  V30 42 H 1.5913 -2.8565 2.3097 0
M  V30 43 H -2.274 -0.8398 0.1229 0
M  V30 44 H -0.8973 0.705 1.6226 0
M  V30 45 H -4.2285 1.432 -0.6173 0
M  V30 46 H -4.0648 -0.0098 -1.5781 0
M  V30 47 H -4.56 -2.3018 -0.6034 0
M  V30 48 H -5.5506 1.3673 1.4427 0
M  V30 49 H -6.1575 -3.5207 0.8296 0
M  V30 50 H -7.1457 0.1318 2.8635 0
M  V30 51 H -7.4542 -2.3115 2.5646 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 7 10
M  V30 28 1 9 13
M  V30 29 1 26 27
M  V30 30 1 2 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 5 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 9 36
M  V30 39 1 9 37
M  V30 40 1 10 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 16 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 23 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 8 10 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00886

>  <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O

$$$$
DB00973
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.9659 -4.5136 -5.9676 0
M  V30 2 C 0.7976 -3.6648 -4.9456 0
M  V30 3 C 1.8558 -3.4088 -4.0847 0
M  V30 4 C -0.4336 -3.0505 -4.7604 0
M  V30 5 C 1.6796 -2.5219 -3.0187 0
M  V30 6 C -0.6102 -2.1644 -3.6938 0
M  V30 7 C 0.445 -1.8919 -2.8118 0
M  V30 8 N 0.2651 -1.0032 -1.753 0
M  V30 9 C 1.0364 -0.6916 -0.6825 0
M  V30 10 C -0.9138 -0.2395 -1.3311 0 CFG=1
M  V30 11 O 2.143 -1.0279 -0.329 0
M  V30 12 C -0.0651 0.2145 -0.0975 0 CFG=1
M  V30 13 C -1.451 0.9104 -2.2916 0
M  V30 14 C -0.6096 -0.1891 1.2695 0
M  V30 15 C -0.6181 1.6041 -3.1967 0
M  V30 16 C -2.8074 1.2975 -2.2722 0
M  V30 17 C 0.3532 0.2475 2.379 0
M  V30 18 C -1.1043 2.614 -4.0341 0
M  V30 19 C -3.3032 2.3055 -3.104 0
M  V30 20 C -0.0826 -0.2412 3.7665 0 CFG=2
M  V30 21 C -2.4475 2.9555 -3.9792 0
M  V30 22 O -1.381 0.2642 4.073 0
M  V30 23 C 0.9008 0.2006 4.8319 0
M  V30 24 O -2.9694 3.9311 -4.7739 0
M  V30 25 C 0.751 1.4239 5.5078 0
M  V30 26 C 2.0118 -0.6062 5.1339 0
M  V30 27 C 1.6797 1.8237 6.4703 0
M  V30 28 C 2.9403 -0.2045 6.0962 0
M  V30 29 C 2.7647 1.0055 6.7559 0
M  V30 30 F 3.6567 1.3894 7.6787 0
M  V30 31 H 2.8119 -3.8969 -4.2448 0
M  V30 32 H -1.2481 -3.262 -5.446 0
M  V30 33 H 2.5238 -2.3333 -2.3594 0
M  V30 34 H -1.5823 -1.6951 -3.5718 0
M  V30 35 H -1.722 -0.9332 -1.0526 0
M  V30 36 H 0.2186 1.2752 -0.13 0
M  V30 37 H -1.585 0.2878 1.421 0
M  V30 38 H -0.7683 -1.2734 1.315 0
M  V30 39 H 0.4393 1.3481 -3.2547 0
M  V30 40 H -3.4974 0.8015 -1.5914 0
M  V30 41 H 0.411 1.3444 2.3714 0
M  V30 42 H 1.3638 -0.1186 2.1613 0
M  V30 43 H -0.4215 3.1136 -4.7141 0
M  V30 44 H -4.3536 2.5806 -3.0663 0
M  V30 45 H -0.1499 -1.3363 3.7822 0
M  V30 46 H -2.0265 -0.3538 3.6935 0
M  V30 47 H -2.2584 4.2956 -5.3265 0
M  V30 48 H -0.0976 2.0686 5.2862 0
M  V30 49 H 2.1621 -1.552 4.6175 0
M  V30 50 H 1.5617 2.7657 6.9957 0
M  V30 51 H 3.7985 -0.825 6.3326 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 6 7
M  V30 31 1 10 12
M  V30 32 1 19 21
M  V30 33 1 28 29
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 10 35
M  V30 39 1 12 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 24 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 12 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00973

>  <SMILES>
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1

$$$$
DB01415
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.5655 -0.9885 2.2252 0
M  V30 2 C -0.6054 -2.2754 1.38 0 CFG=1
M  V30 3 C -3.0528 -2.0234 2.4009 0
M  V30 4 N -1.295 -2.6363 0.1642 0
M  V30 5 C 0.5853 -1.8237 0.4837 0 CFG=1
M  V30 6 C -3.4217 -2.7502 1.1396 0
M  V30 7 C -2.6016 -2.9867 0.0977 0
M  V30 8 C -0.2951 -2.3761 -0.7018 0
M  V30 9 N 0.89 -0.3687 0.4063 0
M  V30 10 C -3.1173 -3.641 -1.1349 0
M  V30 11 O -0.2205 -2.4425 -1.9049 0
M  V30 12 C 1.8831 0.0925 -0.4248 0
M  V30 13 O -2.5142 -4.435 -1.8332 0
M  V30 14 O -4.3862 -3.2903 -1.4186 0
M  V30 15 O 2.6774 -0.6331 -1.0096 0
M  V30 16 C 1.9002 1.5759 -0.5868 0
M  V30 17 C 1.3504 2.1275 -1.7945 0
M  V30 18 C 2.4247 2.3184 0.4111 0
M  V30 19 N 1.2497 3.5054 -1.924 0
M  V30 20 C 0.884 1.405 -2.8751 0
M  V30 21 C 3.0564 1.8243 1.6827 0
M  V30 22 C 0.7229 3.811 -3.0836 0
M  V30 23 S 0.3106 2.4778 -4.0829 0
M  V30 24 C 2.0364 1.7752 2.7979 0
M  V30 25 N 0.51 5.0691 -3.4811 0
M  V30 26 O 0.8288 1.6372 2.6823 0
M  V30 27 O 2.6029 1.8418 4.0186 0
M  V30 28 H -0.3685 -3.1428 2.0078 0
M  V30 29 H -3.876 -1.3612 2.6878 0
M  V30 30 H -2.9054 -2.7429 3.2127 0
M  V30 31 H 1.4941 -2.4129 0.655 0
M  V30 32 H -4.4634 -3.0604 1.0766 0
M  V30 33 H 0.3066 0.3053 0.905 0
M  V30 34 H -4.5607 -3.7613 -2.2606 0
M  V30 35 H 2.4186 3.4026 0.2989 0
M  V30 36 H 0.8523 0.3331 -3.0237 0
M  V30 37 H 3.4971 0.8292 1.5692 0
M  V30 38 H 3.8592 2.5167 1.9596 0
M  V30 39 H 0.1066 5.2873 -4.3812 0
M  V30 40 H 0.7645 5.837 -2.8746 0
M  V30 41 H 1.8462 1.7885 4.64 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 5 8
M  V30 28 2 6 7
M  V30 29 1 22 23
M  V30 30 1 2 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 9 33
M  V30 36 1 14 34
M  V30 37 1 18 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 25 39
M  V30 42 1 25 40
M  V30 43 1 27 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01415

>  <SMILES>
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O

$$$$
DB01349
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1863 2.6551 0.0803 0
M  V30 2 C 2.9879 2.8285 0.299 0
M  V30 3 N 2.215 1.9905 1.0838 0
M  V30 4 C 2.2784 4.0414 -0.2536 0
M  V30 5 C 0.8169 2.1853 1.2415 0
M  V30 6 C 2.7995 0.7616 1.6279 0
M  V30 7 C 0.9057 3.6525 -0.7728 0
M  V30 8 N 0.1911 1.5569 2.2513 0
M  V30 9 C 0.1399 2.9499 0.3037 0
M  V30 10 C 2.2328 -0.4738 0.9544 0
M  V30 11 C -1.1464 1.6119 2.27 0
M  V30 12 C -1.2436 2.9314 0.386 0
M  V30 13 C 1.4445 -1.3747 1.6822 0
M  V30 14 C 2.3957 -0.6719 -0.4231 0
M  V30 15 N -1.8989 2.2341 1.3421 0
M  V30 16 C -1.8532 0.8495 3.3463 0
M  V30 17 C -2.106 3.662 -0.6024 0
M  V30 18 C 0.7614 -2.4025 1.0308 0
M  V30 19 C 1.7046 -1.6957 -1.0737 0
M  V30 20 C 0.8488 -2.547 -0.3596 0
M  V30 21 C -6.0E-4 -3.5151 -1.0665 0
M  V30 22 C -1.2904 -3.1761 -1.541 0
M  V30 23 C 0.4906 -4.809 -1.3149 0
M  V30 24 C -1.8673 -1.8588 -1.3212 0
M  V30 25 C -2.039 -4.1198 -2.2636 0
M  V30 26 C -0.2694 -5.7425 -2.0222 0
M  V30 27 N -2.2252 -1.0252 -2.3557 0
M  V30 28 N -2.134 -1.3284 -0.115 0
M  V30 29 C -1.531 -5.3975 -2.4993 0
M  V30 30 N -2.6699 0.0961 -1.804 0
M  V30 31 N -2.568 -0.114 -0.4842 0
M  V30 32 H 2.8764 4.4689 -1.0655 0
M  V30 33 H 2.2065 4.7885 0.546 0
M  V30 34 H 3.8872 0.757 1.4931 0
M  V30 35 H 2.6268 0.7433 2.7111 0
M  V30 36 H 0.9962 2.9828 -1.6365 0
M  V30 37 H 0.3893 4.561 -1.0995 0
M  V30 38 H 1.2977 -1.2383 2.7512 0
M  V30 39 H 3.0169 0.0052 -1.0057 0
M  V30 40 H -1.9669 -0.1952 3.0433 0
M  V30 41 H -2.8448 1.2729 3.5324 0
M  V30 42 H -1.2832 0.887 4.2795 0
M  V30 43 H -3.1662 3.4618 -0.4146 0
M  V30 44 H -1.9484 4.7416 -0.5194 0
M  V30 45 H -1.8805 3.3363 -1.6224 0
M  V30 46 H 0.1 -3.0484 1.6044 0
M  V30 47 H 1.7975 -1.796 -2.1531 0
M  V30 48 H 1.4803 -5.0903 -0.9592 0
M  V30 49 H -3.0267 -3.8609 -2.6408 0
M  V30 50 H 0.1284 -6.7375 -2.2055 0
M  V30 51 H -2.1202 -6.1224 -3.0552 0
M  V30 52 H -2.7899 0.614 0.1937 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 7 9
M  V30 32 1 12 15
M  V30 33 1 19 20
M  V30 34 1 26 29
M  V30 35 1 30 31
M  V30 36 1 4 32
M  V30 37 1 4 33
M  V30 38 1 6 34
M  V30 39 1 6 35
M  V30 40 1 7 36
M  V30 41 1 7 37
M  V30 42 1 13 38
M  V30 43 1 14 39
M  V30 44 1 16 40
M  V30 45 1 16 41
M  V30 46 1 16 42
M  V30 47 1 17 43
M  V30 48 1 17 44
M  V30 49 1 17 45
M  V30 50 1 18 46
M  V30 51 1 19 47
M  V30 52 1 23 48
M  V30 53 1 25 49
M  V30 54 1 26 50
M  V30 55 1 29 51
M  V30 56 1 31 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01349

>  <SMILES>
CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

$$$$
DB01095
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.1891 2.9351 -4.445 0
M  V30 2 C -1.0925 2.5973 -3.1525 0
M  V30 3 C -0.1896 3.2688 -2.3354 0
M  V30 4 C -1.897 1.5811 -2.6497 0
M  V30 5 C -0.0859 2.9159 -0.9887 0
M  V30 6 C -1.7956 1.2268 -1.3035 0
M  V30 7 C -0.8849 1.8888 -0.4675 0
M  V30 8 C -0.7637 1.5158 0.9342 0
M  V30 9 C -1.0527 2.3092 2.0811 0
M  V30 10 C -0.3507 0.2638 1.3704 0
M  V30 11 C -0.8112 1.5208 3.2105 0
M  V30 12 C -1.5182 3.6326 2.2517 0
M  V30 13 N -0.3719 0.2778 2.7617 0
M  V30 14 C 0.0403 -0.906 0.6634 0
M  V30 15 C -1.0214 2.0337 4.5052 0
M  V30 16 C -1.7234 4.1413 3.5354 0
M  V30 17 C 0.0435 -0.8341 3.6285 0
M  V30 18 C 1.0151 -0.8493 -0.2569 0
M  V30 19 C -1.4767 3.3485 4.6474 0
M  V30 20 C -1.1166 -1.4103 4.4413 0
M  V30 21 C 1.2585 -0.4938 4.4946 0
M  V30 22 C 1.4403 -2.0113 -1.1006 0 CFG=2
M  V30 23 O 2.8315 -2.2355 -0.876 0
M  V30 24 C 1.2037 -1.7265 -2.5899 0
M  V30 25 C 1.6741 -2.8911 -3.4771 0 CFG=2
M  V30 26 O 3.1048 -2.9588 -3.4651 0
M  V30 27 C 1.2382 -2.7226 -4.9316 0
M  V30 28 C -0.2192 -3.0311 -5.1169 0
M  V30 29 O -1.0143 -3.3946 -4.2665 0
M  V30 30 O -0.6136 -2.8625 -6.3944 0
M  V30 31 H 0.4275 4.0587 -2.7506 0
M  V30 32 H -2.5967 1.0731 -3.305 0
M  V30 33 H 0.6253 3.4354 -0.3505 0
M  V30 34 H -2.4269 0.4344 -0.9083 0
M  V30 35 H -1.7228 4.2549 1.3849 0
M  V30 36 H -0.4859 -1.8369 0.8606 0
M  V30 37 H -0.8448 1.4399 5.3944 0
M  V30 38 H -2.0817 5.1596 3.661 0
M  V30 39 H 0.3782 -1.6434 2.9719 0
M  V30 40 H 1.5322 0.09 -0.4474 0
M  V30 41 H -1.6424 3.7525 5.6435 0
M  V30 42 H -1.4789 -0.7172 5.2049 0
M  V30 43 H -1.9619 -1.6596 3.7903 0
M  V30 44 H -0.8055 -2.3275 4.9529 0
M  V30 45 H 1.0272 0.2288 5.2809 0
M  V30 46 H 1.6396 -1.396 4.9853 0
M  V30 47 H 2.0674 -0.0769 3.8847 0
M  V30 48 H 0.909 -2.9251 -0.81 0
M  V30 49 H 2.972 -2.1892 0.087 0
M  V30 50 H 1.7623 -0.825 -2.8769 0
M  V30 51 H 0.1385 -1.5246 -2.7508 0
M  V30 52 H 1.3023 -3.8427 -3.0794 0
M  V30 53 H 3.3834 -2.8135 -2.5344 0
M  V30 54 H 1.8114 -3.4067 -5.5684 0
M  V30 55 H 1.4392 -1.7012 -5.274 0
M  V30 56 H -1.5654 -3.0949 -6.3914 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 6 7
M  V30 31 1 11 13
M  V30 32 1 16 19
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 6 34
M  V30 37 1 12 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 27 55
M  V30 58 1 30 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01095

>  <SMILES>
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12

$$$$
DB01497
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0735 -0.6464 0.7273 0
M  V30 2 C -2.7931 -0.4225 2.0492 0
M  V30 3 C -1.769 -0.818 0.0655 0 CFG=1
M  V30 4 C -3.6845 -0.0181 3.0165 0
M  V30 5 C -1.457 -0.5127 2.3443 0
M  V30 6 C -1.3391 0.3369 -0.9345 0 CFG=1
M  V30 7 C -0.6876 -0.9543 1.1559 0 CFG=2
M  V30 8 O -5.0178 0.0663 2.7597 0
M  V30 9 C -3.1958 0.3512 4.271 0
M  V30 10 C -0.9118 -0.0276 3.5226 0
M  V30 11 O -2.2783 0.5423 -1.9801 0
M  V30 12 C -1.0206 1.6077 -0.1668 0
M  V30 13 C 0.0643 -0.1321 -1.5627 0 CFG=1
M  V30 14 C 0.4713 0.0531 0.977 0 CFG=2
M  V30 15 C -0.2031 -2.407 1.3257 0
M  V30 16 C -1.8066 0.3739 4.5176 0
M  V30 17 C 0.5824 0.2111 3.5798 0
M  V30 18 C -3.6087 0.8687 -1.6144 0
M  V30 19 C -0.085 1.4777 0.7917 0
M  V30 20 C 0.6403 0.6453 -2.8212 0 CFG=1
M  V30 21 C 1.1359 -0.2342 -0.3939 0
M  V30 22 C 1.372 -0.1302 2.2453 0 CFG=1
M  V30 23 C 0.9149 -2.5462 2.3666 0
M  V30 24 O 0.8988 2.0125 -2.4935 0
M  V30 25 C 1.9788 -0.0274 -3.2698 0
M  V30 26 C -0.3436 0.6681 -4.0006 0
M  V30 27 N 1.938 -1.5052 2.2102 0
M  V30 28 C 2.6534 0.4551 -4.5646 0
M  V30 29 C 3.0342 -1.6961 3.1568 0
M  V30 30 C 3.0397 1.9248 -4.5743 0
M  V30 31 H -1.8759 -1.7424 -0.5173 0
M  V30 32 H -5.1248 -0.2104 1.8304 0
M  V30 33 H -3.8883 0.6828 5.0403 0
M  V30 34 H -1.4719 2.557 -0.4269 0
M  V30 35 H -0.1053 -1.1582 -1.9249 0
M  V30 36 H 0.1655 -2.7856 0.3639 0
M  V30 37 H -1.0342 -3.0662 1.6099 0
M  V30 38 H -1.4414 0.7562 5.4678 0
M  V30 39 H 1.0015 -0.3134 4.444 0
M  V30 40 H 0.7287 1.2833 3.7697 0
M  V30 41 H -4.0904 1.3289 -2.4823 0
M  V30 42 H -4.1683 -0.0399 -1.3789 0
M  V30 43 H -3.6556 1.5788 -0.7845 0
M  V30 44 H 0.2649 2.3167 1.3823 0
M  V30 45 H 1.9586 0.4768 -0.5275 0
M  V30 46 H 1.5986 -1.2267 -0.4353 0
M  V30 47 H 2.2124 0.5733 2.1676 0
M  V30 48 H 1.3724 -3.5349 2.235 0
M  V30 49 H 0.4897 -2.5391 3.3777 0
M  V30 50 H 1.5256 2.0492 -1.7543 0
M  V30 51 H 1.8067 -1.1064 -3.3788 0
M  V30 52 H 2.731 0.0908 -2.4815 0
M  V30 53 H 0.1113 1.0855 -4.9039 0
M  V30 54 H -1.1861 1.3398 -3.8152 0
M  V30 55 H -0.7149 -0.3334 -4.2378 0
M  V30 56 H 3.5696 -0.1345 -4.6981 0
M  V30 57 H 2.0294 0.2285 -5.4354 0
M  V30 58 H 3.8067 -0.9323 3.0149 0
M  V30 59 H 3.5193 -2.6631 2.9822 0
M  V30 60 H 2.7084 -1.669 4.2013 0
M  V30 61 H 3.6583 2.1427 -5.4511 0
M  V30 62 H 2.1602 2.5722 -4.629 0
M  V30 63 H 3.6157 2.1883 -3.6817 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 5 7
M  V30 31 1 10 16
M  V30 32 1 14 19
M  V30 33 1 14 21
M  V30 34 1 17 22
M  V30 35 1 23 27
M  V30 36 1 3 31
M  V30 37 1 8 32
M  V30 38 1 9 33
M  V30 39 1 12 34
M  V30 40 1 13 35
M  V30 41 1 15 36
M  V30 42 1 15 37
M  V30 43 1 16 38
M  V30 44 1 17 39
M  V30 45 1 17 40
M  V30 46 1 18 41
M  V30 47 1 18 42
M  V30 48 1 18 43
M  V30 49 1 19 44
M  V30 50 1 21 45
M  V30 51 1 21 46
M  V30 52 1 22 47
M  V30 53 1 23 48
M  V30 54 1 23 49
M  V30 55 1 24 50
M  V30 56 1 25 51
M  V30 57 1 25 52
M  V30 58 1 26 53
M  V30 59 1 26 54
M  V30 60 1 26 55
M  V30 61 1 28 56
M  V30 62 1 28 57
M  V30 63 1 29 58
M  V30 64 1 29 59
M  V30 65 1 29 60
M  V30 66 1 30 61
M  V30 67 1 30 62
M  V30 68 1 30 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 6 7 13 14 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01497

>  <SMILES>
[H][C@]12CC3=C4C(OC5[C@@]4(CCN1C)[C@]21CC(C(C)(O)CCC)C5(OC)C=C1)=C(O)C=C3

$$$$
DB01063
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.5455 0.0804 -4.3526 0
M  V30 2 C -1.9507 -0.6924 -4.4446 0
M  V30 3 C -3.4773 0.9166 -2.7878 0
M  V30 4 C -1.0197 -0.7028 -3.386 0
M  V30 5 C -1.6635 -1.3237 -5.67 0
M  V30 6 C -2.4208 0.7691 -1.8663 0
M  V30 7 C -4.58 1.7491 -2.5053 0
M  V30 8 N -1.3023 -0.0757 -2.1348 0
M  V30 9 C 0.2124 -1.3554 -3.6413 0
M  V30 10 C -0.4482 -1.9656 -5.8801 0
M  V30 11 C -2.5344 1.5174 -0.6714 0
M  V30 12 C -4.6576 2.4611 -1.3148 0
M  V30 13 C -0.4035 -0.3859 -0.9936 0
M  V30 14 C 0.502 -1.9831 -4.8649 0
M  V30 15 C -3.6295 2.3466 -0.3963 0
M  V30 16 C 0.7595 0.6147 -0.9073 0
M  V30 17 C 1.8036 -2.6706 -5.1242 0
M  V30 18 C 1.8162 0.1876 0.1183 0
M  V30 19 O 2.0269 -3.1626 -6.2285 0
M  V30 20 C 2.8263 -2.7473 -4.0206 0
M  V30 21 N 1.2864 0.0309 1.4799 0
M  V30 22 C 0.9877 1.3351 2.1111 0
M  V30 23 C 2.2644 -0.6841 2.3304 0
M  V30 24 C 0.5043 1.1896 3.575 0
M  V30 25 C 1.7767 -0.8357 3.7886 0
M  V30 26 N 1.4763 0.4671 4.4201 0
M  V30 27 C 0.9671 0.2542 5.7873 0
M  V30 28 C 0.8752 1.5383 6.6232 0
M  V30 29 O 0.4653 1.2147 7.9502 0
M  V30 30 H -2.3938 -1.3153 -6.4778 0
M  V30 31 H -5.3916 1.8464 -3.2244 0
M  V30 32 H 0.9821 -1.3663 -2.8807 0
M  V30 33 H -0.2511 -2.4433 -6.8378 0
M  V30 34 H -1.7647 1.4909 0.0917 0
M  V30 35 H -5.5125 3.0998 -1.1117 0
M  V30 36 H -0.0231 -1.4128 -1.0675 0
M  V30 37 H -0.9612 -0.4214 -0.0496 0
M  V30 38 H -3.6693 2.9001 0.5384 0
M  V30 39 H 0.3908 1.6208 -0.6819 0
M  V30 40 H 1.2535 0.7045 -1.8821 0
M  V30 41 H 2.2256 -0.7722 -0.2238 0
M  V30 42 H 2.6501 0.9014 0.1021 0
M  V30 43 H 3.1738 -1.7451 -3.7565 0
M  V30 44 H 2.409 -3.2596 -3.1497 0
M  V30 45 H 3.6879 -3.3255 -4.3692 0
M  V30 46 H 0.1968 1.8488 1.5547 0
M  V30 47 H 1.874 1.9838 2.0918 0
M  V30 48 H 2.4323 -1.6892 1.9245 0
M  V30 49 H 3.2316 -0.1631 2.3261 0
M  V30 50 H 0.3452 2.1997 3.9681 0
M  V30 51 H -0.4676 0.6778 3.5804 0
M  V30 52 H 2.5651 -1.3435 4.3577 0
M  V30 53 H 0.8908 -1.4854 3.8046 0
M  V30 54 H 1.6417 -0.4266 6.324 0
M  V30 55 H -0.0092 -0.2489 5.7772 0
M  V30 56 H 1.85 2.0344 6.6755 0
M  V30 57 H 0.1416 2.2359 6.2092 0
M  V30 58 H 0.4743 2.0449 8.457 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 6 8
M  V30 30 1 10 14
M  V30 31 1 12 15
M  V30 32 1 25 26
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 20 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 24 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 60 1 28 57
M  V30 61 1 29 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01063

>  <SMILES>
CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

$$$$
DB01450
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6134 -2.1785 -0.2418 0
M  V30 2 C -0.5646 -3.0064 -0.5433 0
M  V30 3 C -1.1404 -0.8064 -0.458 0 CFG=1
M  V30 4 C -0.4898 -4.3664 -0.3373 0
M  V30 5 C 0.5408 -2.3198 -0.9814 0
M  V30 6 C -1.0306 0.0787 0.8423 0 CFG=2
M  V30 7 C 0.2358 -0.879 -1.1315 0 CFG=2
M  V30 8 O -1.5885 -5.0521 0.0823 0
M  V30 9 C 0.7409 -5.0074 -0.5322 0
M  V30 10 C 1.8044 -2.8846 -1.0564 0
M  V30 11 O -2.3092 0.2603 1.456 0
M  V30 12 C -0.5059 1.5187 0.381 0 CFG=1
M  V30 13 C 0.0111 -0.5353 1.7963 0
M  V30 14 C 1.3255 -0.1141 -0.36 0 CFG=1
M  V30 15 C 0.1613 -0.4884 -2.6229 0
M  V30 16 C 1.8933 -4.2635 -0.8649 0
M  V30 17 C 3.0027 -1.9608 -1.1416 0
M  V30 18 C -3.0129 -0.8873 1.8999 0
M  V30 19 C -0.4927 2.6966 1.432 0 CFG=2
M  V30 20 C 0.8992 1.3705 -0.3047 0
M  V30 21 C 1.403 -0.5419 1.1459 0
M  V30 22 C 2.6591 -0.4101 -1.1285 0 CFG=1
M  V30 23 C 1.5301 -0.4714 -3.3117 0
M  V30 24 O 0.504 2.4317 2.4341 0
M  V30 25 C -1.8048 2.9294 2.2201 0
M  V30 26 C -0.1073 4.0248 0.7367 0
M  V30 27 N 2.5464 0.1871 -2.4835 0
M  V30 28 C -3.0373 3.2654 1.3754 0
M  V30 29 C 3.8263 0.2697 -3.1819 0
M  V30 30 C -4.2875 3.3557 2.2387 0
M  V30 31 H -1.8931 -0.3495 -1.1141 0
M  V30 32 H -1.3538 -5.9875 0.1835 0
M  V30 33 H 0.8392 -6.0773 -0.3722 0
M  V30 34 H -1.2058 1.8441 -0.4034 0
M  V30 35 H -0.2594 -1.5649 2.0568 0
M  V30 36 H 0.0315 -0.0084 2.7565 0
M  V30 37 H -0.2884 0.5082 -2.7191 0
M  V30 38 H -0.5015 -1.17 -3.1727 0
M  V30 39 H 2.8564 -4.7655 -0.9192 0
M  V30 40 H 3.6114 -2.2352 -2.0086 0
M  V30 41 H 3.6241 -2.1556 -0.2569 0
M  V30 42 H -3.8094 -0.5476 2.569 0
M  V30 43 H -2.3808 -1.5786 2.4602 0
M  V30 44 H -3.4957 -1.3906 1.0592 0
M  V30 45 H 0.8473 1.8298 -1.2982 0
M  V30 46 H 1.6797 1.9291 0.2227 0
M  V30 47 H 2.0629 0.1473 1.6891 0
M  V30 48 H 1.855 -1.5279 1.2918 0
M  V30 49 H 3.4724 0.1094 -0.6041 0
M  V30 50 H 1.8299 -1.4925 -3.5768 0
M  V30 51 H 1.4205 0.0695 -4.2601 0
M  V30 52 H 1.3565 2.7903 2.1384 0
M  V30 53 H -2.0028 2.0766 2.8795 0
M  V30 54 H -1.641 3.7552 2.9288 0
M  V30 55 H -0.7783 4.2576 -0.0958 0
M  V30 56 H 0.9165 4.0083 0.3501 0
M  V30 57 H -0.1366 4.8579 1.4491 0
M  V30 58 H -2.8959 4.2258 0.8681 0
M  V30 59 H -3.2015 2.5134 0.5983 0
M  V30 60 H 4.57 0.7899 -2.5683 0
M  V30 61 H 4.229 -0.7098 -3.4569 0
M  V30 62 H 3.7177 0.8573 -4.1006 0
M  V30 63 H -5.1557 3.6101 1.6227 0
M  V30 64 H -4.4912 2.401 2.7343 0
M  V30 65 H -4.1789 4.1271 3.0079 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 5 7
M  V30 31 1 10 16
M  V30 32 1 14 20
M  V30 33 1 14 21
M  V30 34 1 17 22
M  V30 35 1 23 27
M  V30 36 1 3 31
M  V30 37 1 8 32
M  V30 38 1 9 33
M  V30 39 1 12 34
M  V30 40 1 13 35
M  V30 41 1 13 36
M  V30 42 1 15 37
M  V30 43 1 15 38
M  V30 44 1 16 39
M  V30 45 1 17 40
M  V30 46 1 17 41
M  V30 47 1 18 42
M  V30 48 1 18 43
M  V30 49 1 18 44
M  V30 50 1 20 45
M  V30 51 1 20 46
M  V30 52 1 21 47
M  V30 53 1 21 48
M  V30 54 1 22 49
M  V30 55 1 23 50
M  V30 56 1 23 51
M  V30 57 1 24 52
M  V30 58 1 25 53
M  V30 59 1 25 54
M  V30 60 1 26 55
M  V30 61 1 26 56
M  V30 62 1 26 57
M  V30 63 1 28 58
M  V30 64 1 28 59
M  V30 65 1 29 60
M  V30 66 1 29 61
M  V30 67 1 29 62
M  V30 68 1 30 63
M  V30 69 1 30 64
M  V30 70 1 30 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 6 7 12 14 19 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01450

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC

$$$$
DB01195
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.0917 -4.59 -4.0255 0
M  V30 2 C -0.9041 -4.0889 -3.6118 0
M  V30 3 F -0.6574 -2.9684 -4.3211 0
M  V30 4 F 0.045 -4.998 -3.9438 0
M  V30 5 C -0.9005 -3.8467 -2.1108 0
M  V30 6 O -1.8971 -2.8706 -1.7528 0
M  V30 7 C -1.8085 -2.5524 -0.4249 0
M  V30 8 C -1.1541 -1.394 0.0057 0
M  V30 9 C -2.4905 -3.3447 0.4961 0
M  V30 10 C -0.4367 -0.5317 -0.9583 0
M  V30 11 C -1.1401 -1.0511 1.368 0
M  V30 12 C -2.4782 -2.9998 1.8493 0
M  V30 13 O 0.4215 -1.0033 -1.6923 0
M  V30 14 N -0.7905 0.7976 -0.9291 0
M  V30 15 C -1.8008 -1.8593 2.2931 0
M  V30 16 C -0.1908 1.7672 -1.8339 0
M  V30 17 O -1.8683 -1.6508 3.6419 0
M  V30 18 C 1.2336 2.1877 -1.4072 0 CFG=2
M  V30 19 C -1.152 -0.5313 4.1765 0
M  V30 20 N 1.2276 2.6689 -0.0074 0
M  V30 21 C 1.7696 3.274 -2.35 0
M  V30 22 C -1.3078 -0.4706 5.689 0
M  V30 23 C 2.5733 3.0464 0.4273 0
M  V30 24 C 3.1555 3.7467 -1.9201 0
M  V30 25 F -2.6 -0.3257 6.0548 0
M  V30 26 F -0.8212 -1.5783 6.2889 0
M  V30 27 F -0.6266 0.5898 6.1857 0
M  V30 28 C 3.153 4.1525 -0.4503 0
M  V30 29 H -1.121 -4.7934 -1.6029 0
M  V30 30 H 0.0976 -3.5151 -1.804 0
M  V30 31 H -3.0425 -4.221 0.1668 0
M  V30 32 H -0.5969 -0.1636 1.6734 0
M  V30 33 H -3.0081 -3.625 2.5656 0
M  V30 34 H -1.5422 1.1144 -0.3312 0
M  V30 35 H -0.861 2.6343 -1.8551 0
M  V30 36 H -0.1681 1.3325 -2.8399 0
M  V30 37 H 1.8863 1.3066 -1.4666 0
M  V30 38 H -1.5451 0.3977 3.7478 0
M  V30 39 H -0.0859 -0.6253 3.9394 0
M  V30 40 H 0.8912 1.9029 0.5743 0
M  V30 41 H 1.8193 2.8901 -3.3757 0
M  V30 42 H 1.0848 4.1321 -2.3639 0
M  V30 43 H 3.2325 2.1699 0.4197 0
M  V30 44 H 2.523 3.3993 1.4631 0
M  V30 45 H 3.8811 2.939 -2.0753 0
M  V30 46 H 3.4744 4.5901 -2.5423 0
M  V30 47 H 2.5626 5.0692 -0.3255 0
M  V30 48 H 4.1746 4.3841 -0.1289 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 12 15
M  V30 29 1 24 28
M  V30 30 1 5 29
M  V30 31 1 5 30
M  V30 32 1 9 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 14 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 23 43
M  V30 45 1 23 44
M  V30 46 1 24 45
M  V30 47 1 24 46
M  V30 48 1 28 47
M  V30 49 1 28 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01195

>  <SMILES>
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1

$$$$
DB01179
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3959 -0.1615 -1.6968 0
M  V30 2 C -3.0469 -0.9039 -0.7951 0
M  V30 3 O -3.3018 -2.253 -0.7576 0
M  V30 4 C -2.3857 -0.4997 0.4872 0 CFG=2
M  V30 5 C -2.8448 -2.7912 0.4956 0
M  V30 6 C -1.3288 0.604 0.4957 0 CFG=1
M  V30 7 C -1.789 -1.8121 0.9382 0 CFG=2
M  V30 8 C -0.7131 0.6587 1.9064 0
M  V30 9 C -0.2859 0.5121 -0.6182 0
M  V30 10 C -1.4724 -1.7632 2.4211 0 CFG=2
M  V30 11 C -0.7638 -0.4643 2.7969 0
M  V30 12 C -0.0726 1.8464 2.3109 0
M  V30 13 C 0.9435 -0.1455 -0.4568 0
M  V30 14 C -0.5606 1.1074 -1.864 0
M  V30 15 O -0.6771 -2.9019 2.7296 0
M  V30 16 C -0.1992 -0.3552 4.0822 0
M  V30 17 C 0.4786 1.8952 3.5723 0
M  V30 18 C 1.877 -0.2031 -1.4953 0
M  V30 19 C 0.3418 1.0205 -2.9306 0
M  V30 20 C 0.4152 0.8274 4.4326 0
M  V30 21 O 1.1256 2.9612 4.1143 0
M  V30 22 O 3.0338 -0.8742 -1.1928 0
M  V30 23 C 1.5588 0.345 -2.7429 0
M  V30 24 O 0.1294 1.5585 -4.1746 0
M  V30 25 O 1.0125 1.0862 5.6265 0
M  V30 26 C 1.4665 2.4395 5.4154 0
M  V30 27 C 4.2194 -0.2136 -1.6317 0
M  V30 28 O 2.4437 0.2438 -3.79 0
M  V30 29 C -1.1863 2.0107 -4.4695 0
M  V30 30 C 2.1257 -0.903 -4.5792 0
M  V30 31 H -3.2072 -0.2113 1.1622 0
M  V30 32 H -3.698 -2.857 1.1792 0
M  V30 33 H -2.4377 -3.7932 0.3325 0
M  V30 34 H -1.8625 1.5565 0.3587 0
M  V30 35 H -0.8813 -2.0502 0.3673 0
M  V30 36 H -2.3945 -1.8281 3.0113 0
M  V30 37 H -0.0048 2.7078 1.6532 0
M  V30 38 H 1.2098 -0.6096 0.4898 0
M  V30 39 H -1.5042 1.6331 -1.9867 0
M  V30 40 H 0.2581 -2.6305 2.7172 0
M  V30 41 H -0.244 -1.176 4.7923 0
M  V30 42 H 1.0169 3.0833 6.1802 0
M  V30 43 H 2.5563 2.4658 5.5296 0
M  V30 44 H 4.5062 -0.569 -2.6253 0
M  V30 45 H 5.0235 -0.4867 -0.9413 0
M  V30 46 H 4.1267 0.8783 -1.6157 0
M  V30 47 H -1.9259 1.218 -4.3143 0
M  V30 48 H -1.214 2.288 -5.5276 0
M  V30 49 H -1.4326 2.9039 -3.8863 0
M  V30 50 H 2.1809 -1.8218 -3.9846 0
M  V30 51 H 2.8697 -0.974 -5.3782 0
M  V30 52 H 1.1388 -0.8106 -5.0448 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 5 7
M  V30 31 1 10 11
M  V30 32 1 17 20
M  V30 33 1 19 23
M  V30 34 1 25 26
M  V30 35 1 4 31
M  V30 36 1 5 32
M  V30 37 1 5 33
M  V30 38 1 6 34
M  V30 39 1 7 35
M  V30 40 1 10 36
M  V30 41 1 12 37
M  V30 42 1 13 38
M  V30 43 1 14 39
M  V30 44 1 15 40
M  V30 45 1 16 41
M  V30 46 1 26 42
M  V30 47 1 26 43
M  V30 48 1 27 44
M  V30 49 1 27 45
M  V30 50 1 27 46
M  V30 51 1 29 47
M  V30 52 1 29 48
M  V30 53 1 29 49
M  V30 54 1 30 50
M  V30 55 1 30 51
M  V30 56 1 30 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01179

>  <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O

$$$$
DB01134
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0825 -6.901 3.9275 0
M  V30 2 C -2.0824 -5.9135 3.1968 0
M  V30 3 C -2.6186 -4.6303 3.7052 0
M  V30 4 C -1.6354 -5.9732 1.7607 0
M  V30 5 C -2.6049 -3.5105 2.96 0
M  V30 6 C -1.0236 -4.6449 1.3393 0
M  V30 7 C -1.9576 -3.4197 1.5714 0 CFG=2
M  V30 8 C -3.2791 -2.2622 3.479 0
M  V30 9 C -1.0862 -2.1077 1.4825 0 CFG=2
M  V30 10 C -3.0831 -3.4405 0.5127 0
M  V30 11 C -2.3705 -1.0428 3.3921 0
M  V30 12 C -1.8525 -0.8365 1.9627 0 CFG=1
M  V30 13 C -0.4193 -1.8882 0.0984 0
M  V30 14 C -0.9101 0.3692 1.8775 0 CFG=1
M  V30 15 C 0.4137 -0.5965 0.0113 0
M  V30 16 C -0.3923 0.6358 0.4461 0 CFG=2
M  V30 17 C -1.4188 1.7315 2.3326 0
M  V30 18 C 0.4425 1.9126 0.7126 0 CFG=2
M  V30 19 C -1.5149 0.9154 -0.5852 0
M  V30 20 C -0.4139 2.7207 1.7194 0
M  V30 21 C 0.8248 2.7203 -0.5271 0
M  V30 22 O 0.087 3.5941 -0.9851 0
M  V30 23 C 2.1654 2.3696 -1.1652 0
M  V30 24 O 2.4196 3.1942 -2.3003 0
M  V30 25 C 3.5919 2.9194 -2.934 0
M  V30 26 O 4.3728 2.0471 -2.575 0
M  V30 27 C 3.7947 3.8386 -4.1404 0
M  V30 28 C 5.1269 3.497 -4.8261 0
M  V30 29 C 2.6494 3.6293 -5.1398 0
M  V30 30 C 3.8342 5.2985 -3.6697 0
M  V30 31 H -3.0695 -4.6767 4.6907 0
M  V30 32 H -0.8817 -6.7624 1.664 0
M  V30 33 H -2.4929 -6.242 1.1361 0
M  V30 34 H -0.0929 -4.5066 1.9075 0
M  V30 35 H -0.7343 -4.7167 0.284 0
M  V30 36 H -4.1912 -2.0824 2.8967 0
M  V30 37 H -3.5996 -2.3879 4.5207 0
M  V30 38 H -0.2528 -2.2407 2.1919 0
M  V30 39 H -2.6814 -3.5395 -0.5011 0
M  V30 40 H -3.7658 -4.2842 0.668 0
M  V30 41 H -3.6926 -2.5318 0.5371 0
M  V30 42 H -2.934 -0.1619 3.7211 0
M  V30 43 H -1.5282 -1.1591 4.0865 0
M  V30 44 H -2.7212 -0.6616 1.3188 0
M  V30 45 H 0.2471 -2.7265 -0.1322 0
M  V30 46 H -1.1781 -1.874 -0.6902 0
M  V30 47 H -0.0441 0.1381 2.5208 0
M  V30 48 H 0.7788 -0.4786 -1.0149 0
M  V30 49 H 1.3018 -0.709 0.6465 0
M  V30 50 H -2.4298 1.9286 1.9592 0
M  V30 51 H -1.4455 1.8201 3.4235 0
M  V30 52 H 1.3779 1.6473 1.2253 0
M  V30 53 H -2.2351 0.0967 -0.661 0
M  V30 54 H -2.0859 1.8186 -0.3475 0
M  V30 55 H -1.0924 1.0538 -1.5872 0
M  V30 56 H 0.2325 3.1409 2.4989 0
M  V30 57 H -0.9469 3.5616 1.2636 0
M  V30 58 H 2.9469 2.5308 -0.4146 0
M  V30 59 H 2.1343 1.3213 -1.475 0
M  V30 60 H 5.1413 2.4561 -5.1699 0
M  V30 61 H 5.3027 4.139 -5.6965 0
M  V30 62 H 5.9717 3.6258 -4.1394 0
M  V30 63 H 2.5773 2.5781 -5.4415 0
M  V30 64 H 1.6813 3.91 -4.7092 0
M  V30 65 H 2.7962 4.2317 -6.0432 0
M  V30 66 H 4.614 5.4475 -2.914 0
M  V30 67 H 2.8831 5.6031 -3.2182 0
M  V30 68 H 4.0367 5.9791 -4.5041 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 6 7
M  V30 31 1 11 12
M  V30 32 1 15 16
M  V30 33 1 18 20
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 4 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 8 36
M  V30 40 1 8 37
M  V30 41 1 9 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 13 45
M  V30 49 1 13 46
M  V30 50 1 14 47
M  V30 51 1 15 48
M  V30 52 1 15 49
M  V30 53 1 17 50
M  V30 54 1 17 51
M  V30 55 1 18 52
M  V30 56 1 19 53
M  V30 57 1 19 54
M  V30 58 1 19 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 28 60
M  V30 64 1 28 61
M  V30 65 1 28 62
M  V30 66 1 29 63
M  V30 67 1 29 64
M  V30 68 1 29 65
M  V30 69 1 30 66
M  V30 70 1 30 67
M  V30 71 1 30 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01134

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C

$$$$
DB00905
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8627 -1.0197 -3.5332 0
M  V30 2 C 0.7594 -1.3046 -2.3461 0
M  V30 3 N -0.1074 -2.2656 -1.8685 0
M  V30 4 C 1.5658 -0.646 -1.2449 0
M  V30 5 C -0.9889 -3.0055 -2.7464 0
M  V30 6 C 2.3877 0.5363 -1.7544 0
M  V30 7 C -0.2981 -4.2205 -3.3371 0
M  V30 8 C 3.0926 1.2963 -0.6265 0
M  V30 9 C 2.1204 2.032 0.2535 0
M  V30 10 C 1.9837 1.9288 1.585 0
M  V30 11 C 2.8033 1.0899 2.5279 0
M  V30 12 C 2.2067 -0.302 2.8069 0 CFG=2
M  V30 13 C 0.7652 -0.2501 3.3904 0 CFG=1
M  V30 14 C 3.0201 -1.1295 3.8309 0 CFG=1
M  V30 15 C -0.2889 -0.5929 2.3618 0
M  V30 16 C 0.7708 -1.2573 4.5527 0 CFG=1
M  V30 17 O 4.3158 -0.6193 4.0722 0
M  V30 18 C 2.1811 -1.1435 5.0973 0
M  V30 19 C -1.2675 0.2449 1.982 0
M  V30 20 O -0.1721 -0.9255 5.5572 0
M  V30 21 C -2.2692 -0.0547 0.9038 0 CFG=1
M  V30 22 O -3.5618 -0.0082 1.4921 0
M  V30 23 C -2.1853 0.9718 -0.2276 0
M  V30 24 C -3.125 0.6167 -1.3835 0
M  V30 25 C -2.9868 1.595 -2.5235 0
M  V30 26 C -3.7654 2.7594 -2.5571 0
M  V30 27 C -2.0545 1.371 -3.5448 0
M  V30 28 C -3.6206 3.6771 -3.5987 0
M  V30 29 C -1.9101 2.2903 -4.5846 0
M  V30 30 C -2.6935 3.4423 -4.6123 0
M  V30 31 H -0.1096 -2.4834 -0.8818 0
M  V30 32 H 2.2262 -1.4014 -0.8039 0
M  V30 33 H 0.8652 -0.3207 -0.47 0
M  V30 34 H -1.8536 -3.315 -2.151 0
M  V30 35 H -1.3422 -2.3456 -3.5456 0
M  V30 36 H 1.7463 1.2234 -2.3216 0
M  V30 37 H 3.1439 0.169 -2.4595 0
M  V30 38 H -0.9884 -4.7785 -3.9767 0
M  V30 39 H 0.5679 -3.9288 -3.94 0
M  V30 40 H 0.0567 -4.8905 -2.5471 0
M  V30 41 H 3.7169 0.6008 -0.0569 0
M  V30 42 H 3.7687 2.0359 -1.0717 0
M  V30 43 H 1.4553 2.7219 -0.2671 0
M  V30 44 H 1.2144 2.5389 2.0579 0
M  V30 45 H 3.8222 0.9845 2.1377 0
M  V30 46 H 2.9046 1.6468 3.4686 0
M  V30 47 H 2.2121 -0.8583 1.8593 0
M  V30 48 H 0.5595 0.7477 3.8023 0
M  V30 49 H 3.1275 -2.1538 3.4522 0
M  V30 50 H -0.2084 -1.5699 1.8894 0
M  V30 51 H 0.5723 -2.2809 4.2117 0
M  V30 52 H 4.7113 -1.1341 4.7974 0
M  V30 53 H 2.3196 -0.2284 5.687 0
M  V30 54 H 2.4401 -1.9774 5.758 0
M  V30 55 H -1.3448 1.23 2.4402 0
M  V30 56 H -1.0327 -0.8005 5.12 0
M  V30 57 H -2.1198 -1.0636 0.5021 0
M  V30 58 H -3.5454 -0.5912 2.2695 0
M  V30 59 H -2.4513 1.9677 0.152 0
M  V30 60 H -1.1547 1.0362 -0.5981 0
M  V30 61 H -2.9109 -0.3956 -1.7484 0
M  V30 62 H -4.1677 0.6013 -1.0428 0
M  V30 63 H -4.4882 2.9581 -1.7689 0
M  V30 64 H -1.4304 0.4802 -3.5401 0
M  V30 65 H -4.2299 4.5766 -3.6177 0
M  V30 66 H -1.1826 2.1048 -5.3706 0
M  V30 67 H -2.5794 4.1571 -5.4225 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 16 18
M  V30 31 1 29 30
M  V30 32 1 3 31
M  V30 33 1 4 32
M  V30 34 1 4 33
M  V30 35 1 5 34
M  V30 36 1 5 35
M  V30 37 1 6 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 7 39
M  V30 41 1 7 40
M  V30 42 1 8 41
M  V30 43 1 8 42
M  V30 44 1 9 43
M  V30 45 1 10 44
M  V30 46 1 11 45
M  V30 47 1 11 46
M  V30 48 1 12 47
M  V30 49 1 13 48
M  V30 50 1 14 49
M  V30 51 1 15 50
M  V30 52 1 16 51
M  V30 53 1 17 52
M  V30 54 1 18 53
M  V30 55 1 18 54
M  V30 56 1 19 55
M  V30 57 1 20 56
M  V30 58 1 21 57
M  V30 59 1 22 58
M  V30 60 1 23 59
M  V30 61 1 23 60
M  V30 62 1 24 61
M  V30 63 1 24 62
M  V30 64 1 26 63
M  V30 65 1 27 64
M  V30 66 1 28 65
M  V30 67 1 29 66
M  V30 68 1 30 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 13 14 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00905

>  <SMILES>
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1

$$$$
DB01110
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.7515 0.333 -1.9161 0
M  V30 2 C -2.5023 -0.8024 -2.2891 0
M  V30 3 C -1.2115 -0.6908 -1.7394 0
M  V30 4 C -2.8203 -1.8363 -3.1748 0
M  V30 5 C -0.2435 -1.6374 -2.1274 0
M  V30 6 C -0.8408 0.4335 -0.7825 0 CFG=1
M  V30 7 C -1.8485 -2.7673 -3.5279 0
M  V30 8 C -0.5611 -2.6717 -3.0103 0
M  V30 9 O 0.2269 0.0105 0.0839 0
M  V30 10 C -0.3467 1.6583 -1.5682 0
M  V30 11 Cl -2.2395 -4.0395 -4.6174 0
M  V30 12 C -0.2454 -0.529 1.3166 0
M  V30 13 N -0.2652 2.8317 -0.7147 0
M  V30 14 C 0.9603 -0.9065 2.135 0
M  V30 15 C 0.7739 3.146 0.1135 0
M  V30 16 C -1.2165 3.8028 -0.578 0
M  V30 17 C 1.5423 -2.1836 2.0905 0
M  V30 18 C 1.5626 0.0783 2.9403 0
M  V30 19 N 0.5317 4.249 0.7853 0
M  V30 20 C -0.7006 4.6709 0.3563 0
M  V30 21 Cl 0.9005 -3.4462 1.0999 0
M  V30 22 C 2.6781 -2.477 2.8511 0
M  V30 23 C 2.6977 -0.2139 3.6986 0
M  V30 24 C 3.2477 -1.4913 3.6523 0
M  V30 25 Cl 4.647 -1.8527 4.5859 0
M  V30 26 H -3.822 -1.9145 -3.5901 0
M  V30 27 H 0.7716 -1.5817 -1.7343 0
M  V30 28 H -1.7031 0.7117 -0.1641 0
M  V30 29 H 0.2006 -3.3973 -3.2857 0
M  V30 30 H -1.0173 1.9126 -2.3972 0
M  V30 31 H 0.6561 1.4948 -1.9817 0
M  V30 32 H -0.9084 -1.3825 1.1413 0
M  V30 33 H -0.8295 0.2293 1.8537 0
M  V30 34 H 1.6661 2.5376 0.1962 0
M  V30 35 H -2.1469 3.8008 -1.129 0
M  V30 36 H 1.1516 1.0874 2.973 0
M  V30 37 H -1.1511 5.5757 0.744 0
M  V30 38 H 3.1201 -3.4691 2.8146 0
M  V30 39 H 3.1479 0.5602 4.3155 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 7 8
M  V30 26 1 19 20
M  V30 27 1 23 24
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 8 29
M  V30 32 1 10 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01110

>  <SMILES>
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

$$$$
DB01187
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -4.7603 1.3469 -3.8068 0
M  V30 2 C -4.2033 -0.6557 -4.1387 0
M  V30 3 C -2.8735 -1.1203 -4.1087 0
M  V30 4 C -5.2636 -1.538 -4.4019 0
M  V30 5 C -2.6595 -2.4934 -4.3589 0
M  V30 6 C -1.6639 -0.2325 -3.8297 0 CFG=1
M  V30 7 C -5.0206 -2.8887 -4.6408 0
M  V30 8 C -3.7174 -3.3663 -4.6201 0
M  V30 9 C -0.8394 -0.6874 -2.6017 0
M  V30 10 C -0.765 -0.15 -5.0721 0
M  V30 11 C -1.6295 -0.5993 -1.2893 0
M  V30 12 C -0.8406 -1.0898 -0.0709 0
M  V30 13 C 0.3627 -0.2094 0.2724 0
M  V30 14 C 1.0347 -0.6713 1.5677 0
M  V30 15 C 2.2429 0.2028 1.9099 0
M  V30 16 C 2.9105 -0.257 3.2091 0
M  V30 17 C 4.1518 0.5629 3.5491 0
M  V30 18 C 3.8233 1.9917 3.9023 0
M  V30 19 O 4.1223 2.9553 3.2103 0
M  V30 20 O 3.1599 2.05 5.0894 0
M  V30 21 C 2.8011 3.3758 5.4964 0
M  V30 22 C 2.0594 3.2814 6.8155 0
M  V30 23 H -6.2919 -1.1838 -4.4246 0
M  V30 24 H -1.6507 -2.902 -4.3541 0
M  V30 25 H -1.978 0.7928 -3.6214 0
M  V30 26 H -5.8475 -3.5638 -4.8438 0
M  V30 27 H -3.5194 -4.4185 -4.808 0
M  V30 28 H 0.0447 -0.0429 -2.5286 0
M  V30 29 H -0.4666 -1.7095 -2.7371 0
M  V30 30 H -1.3347 0.1846 -5.9463 0
M  V30 31 H 0.0486 0.5656 -4.911 0
M  V30 32 H -0.3112 -1.1163 -5.3169 0
M  V30 33 H -2.5373 -1.2091 -1.3635 0
M  V30 34 H -1.9555 0.4345 -1.1227 0
M  V30 35 H -0.5095 -2.1219 -0.2385 0
M  V30 36 H -1.5225 -1.1132 0.7883 0
M  V30 37 H 0.038 0.8326 0.3793 0
M  V30 38 H 1.0961 -0.2406 -0.5407 0
M  V30 39 H 1.3538 -1.7154 1.4634 0
M  V30 40 H 0.3107 -0.6345 2.3909 0
M  V30 41 H 1.9197 1.2462 2.0049 0
M  V30 42 H 2.9693 0.162 1.0893 0
M  V30 43 H 3.2058 -1.3085 3.1086 0
M  V30 44 H 2.1863 -0.2058 4.0311 0
M  V30 45 H 4.6835 0.1183 4.3985 0
M  V30 46 H 4.8547 0.566 2.7081 0
M  V30 47 H 2.1531 3.8328 4.74 0
M  V30 48 H 3.7058 3.9809 5.6229 0
M  V30 49 H 1.7632 4.2732 7.1687 0
M  V30 50 H 1.1631 2.6612 6.7102 0
M  V30 51 H 2.6868 2.8073 7.5775 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 9 29
M  V30 30 1 10 30
M  V30 31 1 10 31
M  V30 32 1 10 32
M  V30 33 1 11 33
M  V30 34 1 11 34
M  V30 35 1 12 35
M  V30 36 1 12 36
M  V30 37 1 13 37
M  V30 38 1 13 38
M  V30 39 1 14 39
M  V30 40 1 14 40
M  V30 41 1 15 41
M  V30 42 1 15 42
M  V30 43 1 16 43
M  V30 44 1 16 44
M  V30 45 1 17 45
M  V30 46 1 17 46
M  V30 47 1 21 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 51 1 22 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01187

>  <SMILES>
CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I

$$$$
DB01260
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3169 4.0461 4.4514 0
M  V30 2 C -2.8109 3.0161 4.025 0
M  V30 3 C -3.5021 2.1772 3.0249 0
M  V30 4 C -1.4826 2.5669 4.481 0
M  V30 5 C -2.9582 1.0415 2.5525 0
M  V30 6 C -0.94 1.4352 4.0129 0
M  V30 7 C -1.5919 0.5019 3.0 0 CFG=2
M  V30 8 C -3.6642 0.2441 1.4866 0
M  V30 9 C -0.6941 0.3883 1.7082 0 CFG=1
M  V30 10 C -1.8249 -0.8371 3.7336 0
M  V30 11 C -2.7858 0.1313 0.2465 0
M  V30 12 C 0.7826 -0.0567 1.9329 0 CFG=1
M  V30 13 C -1.3857 -0.4282 0.5617 0 CFG=1
M  V30 14 O 0.9061 -1.2596 2.6771 0
M  V30 15 C 1.6094 -0.1785 0.6327 0
M  V30 16 C -0.4904 -0.3616 -0.6854 0 CFG=1
M  V30 17 C 0.9143 -0.9783 -0.4881 0 CFG=1
M  V30 18 C -0.9763 -0.9961 -1.9864 0
M  V30 19 C 1.4951 -0.7859 -1.9278 0 CFG=1
M  V30 20 C 0.8741 -2.4913 -0.1457 0
M  V30 21 C 0.2992 -1.0803 -2.8518 0 CFG=2
M  V30 22 O 1.8136 0.5852 -2.1856 0
M  V30 23 C 2.7128 -1.6705 -2.2361 0
M  V30 24 O 0.2805 -0.0501 -3.8386 0
M  V30 25 C 1.257 0.915 -3.4622 0
M  V30 26 O 2.614 -2.7828 -2.7645 0
M  V30 27 C 4.0854 -1.1299 -1.8514 0
M  V30 28 C 2.3625 0.9255 -4.5141 0
M  V30 29 C 0.5969 2.2849 -3.3707 0
M  V30 30 O 5.0795 -2.1439 -1.9196 0
M  V30 31 H -4.4631 2.5531 2.6922 0
M  V30 32 H -0.9873 3.1911 5.2147 0
M  V30 33 H 0.0297 1.1391 4.4099 0
M  V30 34 H -4.6171 0.7091 1.2054 0
M  V30 35 H -3.9121 -0.753 1.8674 0
M  V30 36 H -0.6078 1.4173 1.3171 0
M  V30 37 H -0.9428 -1.1642 4.2945 0
M  V30 38 H -2.6359 -0.7489 4.4687 0
M  V30 39 H -2.0986 -1.6478 3.0517 0
M  V30 40 H -3.2902 -0.5132 -0.4829 0
M  V30 41 H -2.6929 1.1213 -0.2199 0
M  V30 42 H 1.285 0.7069 2.5375 0
M  V30 43 H -1.513 -1.4691 0.8747 0
M  V30 44 H 0.2071 -1.8789 2.4181 0
M  V30 45 H 2.578 -0.6354 0.8653 0
M  V30 46 H 1.816 0.8402 0.2817 0
M  V30 47 H -0.3693 0.7113 -0.9004 0
M  V30 48 H -1.7618 -0.4008 -2.4629 0
M  V30 49 H -1.3735 -1.9992 -1.7951 0
M  V30 50 H 0.1884 -2.737 0.6642 0
M  V30 51 H 0.5545 -3.1028 -0.9962 0
M  V30 52 H 1.8677 -2.8473 0.1494 0
M  V30 53 H 0.3316 -2.0464 -3.3641 0
M  V30 54 H 4.3632 -0.3298 -2.5417 0
M  V30 55 H 4.0697 -0.746 -0.8311 0
M  V30 56 H 1.9715 1.2103 -5.4968 0
M  V30 57 H 2.8048 -0.0698 -4.6279 0
M  V30 58 H 3.1696 1.611 -4.2355 0
M  V30 59 H 0.1535 2.5781 -4.3282 0
M  V30 60 H 1.3125 3.0514 -3.0551 0
M  V30 61 H -0.2133 2.2766 -2.6338 0
M  V30 62 H 4.762 -2.7978 -2.5746 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 6 7
M  V30 31 1 11 13
M  V30 32 1 16 17
M  V30 33 1 19 21
M  V30 34 1 24 25
M  V30 35 1 3 31
M  V30 36 1 4 32
M  V30 37 1 6 33
M  V30 38 1 8 34
M  V30 39 1 8 35
M  V30 40 1 9 36
M  V30 41 1 10 37
M  V30 42 1 10 38
M  V30 43 1 10 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 12 42
M  V30 47 1 13 43
M  V30 48 1 14 44
M  V30 49 1 15 45
M  V30 50 1 15 46
M  V30 51 1 16 47
M  V30 52 1 18 48
M  V30 53 1 18 49
M  V30 54 1 20 50
M  V30 55 1 20 51
M  V30 56 1 20 52
M  V30 57 1 21 53
M  V30 58 1 27 54
M  V30 59 1 27 55
M  V30 60 1 28 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 29 59
M  V30 64 1 29 60
M  V30 65 1 29 61
M  V30 66 1 30 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 9 12 13 16 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01260

>  <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01342
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.2706 -2.2244 -1.3501 0
M  V30 2 C 1.9947 -1.4955 -2.2353 0
M  V30 3 C -0.0543 -1.9731 -1.2613 0
M  V30 4 C 3.4341 -1.8023 -2.2891 0
M  V30 5 C 1.3988 -0.5652 -3.0851 0
M  V30 6 C -0.7231 -1.0342 -2.0399 0
M  V30 7 C 4.4568 -0.8403 -2.114 0
M  V30 8 C 3.8155 -3.1345 -2.5648 0
M  V30 9 C 0.0286 -0.3346 -2.9859 0
M  V30 10 C -2.1959 -0.7924 -1.8752 0
M  V30 11 C 4.1976 0.5492 -1.7505 0
M  V30 12 C 5.805 -1.2273 -2.2658 0
M  V30 13 C 5.1548 -3.5036 -2.6982 0
M  V30 14 N -2.5355 -0.3722 -0.5252 0
M  V30 15 N 4.9708 1.5896 -2.2206 0
M  V30 16 N 3.2423 0.9722 -0.9047 0
M  V30 17 C 6.1505 -2.5468 -2.5571 0
M  V30 18 N -3.2445 -1.1934 0.2751 0
M  V30 19 C -2.2581 0.8162 0.1037 0
M  V30 20 N 4.5031 2.699 -1.6662 0
M  V30 21 N 3.5015 2.2851 -0.8837 0
M  V30 22 C -3.3643 -0.4542 1.383 0
M  V30 23 N -2.7801 0.7814 1.3134 0
M  V30 24 C -1.4641 1.9214 -0.5073 0
M  V30 25 C -4.0669 -0.932 2.6006 0
M  V30 26 C -1.5557 3.2228 0.2925 0
M  V30 27 C -3.1107 -1.6088 3.5841 0
M  V30 28 C -0.7272 4.3308 -0.3585 0
M  V30 29 C -3.8461 -2.0879 4.8353 0
M  V30 30 C -0.8091 5.6262 0.433 0
M  V30 31 C -2.8983 -2.761 5.8151 0
M  V30 32 H -0.5763 -2.5674 -0.5132 0
M  V30 33 H 1.9911 -0.0219 -3.8148 0
M  V30 34 H 3.0457 -3.8973 -2.6816 0
M  V30 35 H -0.4341 0.3976 -3.6426 0
M  V30 36 H -2.7533 -1.708 -2.1051 0
M  V30 37 H -2.5585 -0.0096 -2.5509 0
M  V30 38 H 6.6026 -0.4964 -2.1365 0
M  V30 39 H 5.414 -4.5372 -2.912 0
M  V30 40 H 7.1959 -2.8264 -2.6598 0
M  V30 41 H 2.9704 2.9324 -0.3077 0
M  V30 42 H -1.8154 2.1043 -1.5295 0
M  V30 43 H -0.4144 1.6111 -0.568 0
M  V30 44 H -4.8637 -1.6301 2.3157 0
M  V30 45 H -4.5558 -0.0791 3.0872 0
M  V30 46 H -1.2007 3.0567 1.3177 0
M  V30 47 H -2.6035 3.5409 0.3665 0
M  V30 48 H -2.3157 -0.908 3.8697 0
M  V30 49 H -2.6191 -2.4605 3.0968 0
M  V30 50 H 0.3212 4.0188 -0.4297 0
M  V30 51 H -1.0826 4.5104 -1.3798 0
M  V30 52 H -4.3314 -1.2387 5.3304 0
M  V30 53 H -4.6356 -2.7951 4.5554 0
M  V30 54 H -0.21 6.4042 -0.0502 0
M  V30 55 H -1.8422 5.9829 0.4961 0
M  V30 56 H -0.4301 5.4887 1.4508 0
M  V30 57 H -3.445 -3.0958 6.7022 0
M  V30 58 H -2.42 -3.6347 5.3609 0
M  V30 59 H -2.1141 -2.0698 6.1401 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 6 9
M  V30 32 1 13 17
M  V30 33 1 20 21
M  V30 34 1 22 23
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 17 40
M  V30 44 1 21 41
M  V30 45 1 24 42
M  V30 46 1 24 43
M  V30 47 1 25 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 29 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 58 1 30 55
M  V30 59 1 30 56
M  V30 60 1 31 57
M  V30 61 1 31 58
M  V30 62 1 31 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01342

>  <SMILES>
CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1

$$$$
DB00910
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9651 -0.8685 2.2912 0
M  V30 2 C 5.762 -1.5508 2.6811 0
M  V30 3 C 4.5788 -1.0412 1.7947 0 CFG=2
M  V30 4 C 6.0223 -3.0585 2.5689 0
M  V30 5 C 5.5395 -1.1846 4.1559 0
M  V30 6 C 3.2344 -1.6203 2.1873 0
M  V30 7 C 4.7949 -1.2847 0.294 0
M  V30 8 C 2.2175 -0.8859 2.6695 0
M  V30 9 C 0.8817 -1.4623 3.0775 0 CFG=2
M  V30 10 C -0.3678 -0.8487 2.3959 0 CFG=2
M  V30 11 C 0.7663 -1.336 4.6045 0
M  V30 12 C -0.6128 -1.1092 0.8816 0 CFG=2
M  V30 13 C -0.5541 0.6817 2.5424 0
M  V30 14 C -1.8328 -0.1736 0.6611 0 CFG=1
M  V30 15 C -1.0432 -2.5543 0.5608 0
M  V30 16 C 0.593 -0.7186 -0.0049 0
M  V30 17 C -1.3895 1.1322 1.3293 0
M  V30 18 C -2.343 -0.229 -0.766 0
M  V30 19 C -1.6194 -2.673 -0.8583 0
M  V30 20 C -2.4429 0.863 -1.55 0
M  V30 21 C -2.7295 -1.65 -1.1495 0
M  V30 22 C -2.931 0.9136 -2.9124 0
M  V30 23 C -3.0145 2.0048 -3.7003 0
M  V30 24 C -2.6194 3.4185 -3.3314 0
M  V30 25 C -3.5606 1.8932 -5.1129 0
M  V30 26 C -3.7741 4.4021 -3.5629 0 CFG=1
M  V30 27 C -4.6998 2.8931 -5.3717 0 CFG=2
M  V30 28 O -3.3062 5.7294 -3.3169 0
M  V30 29 C -4.3022 4.319 -4.9975 0
M  V30 30 O -5.8679 2.5404 -4.6286 0
M  V30 31 H 7.2691 -1.2428 1.4474 0
M  V30 32 H 4.5438 0.052 1.9104 0
M  V30 33 H 6.2757 -3.3472 1.5438 0
M  V30 34 H 5.1634 -3.6514 2.8972 0
M  V30 35 H 6.8856 -3.3452 3.1813 0
M  V30 36 H 4.6871 -1.7155 4.5912 0
M  V30 37 H 5.374 -0.1069 4.2686 0
M  V30 38 H 6.4281 -1.4214 4.7531 0
M  V30 39 H 3.1006 -2.692 2.0537 0
M  V30 40 H 4.823 -2.3518 0.0508 0
M  V30 41 H 5.7265 -0.829 -0.0549 0
M  V30 42 H 3.9813 -0.8382 -0.29 0
M  V30 43 H 2.3612 0.1835 2.8104 0
M  V30 44 H 0.8756 -2.5368 2.8503 0
M  V30 45 H -1.2262 -1.2999 2.921 0
M  V30 46 H -0.1584 -1.7994 4.9652 0
M  V30 47 H 1.6013 -1.8405 5.1042 0
M  V30 48 H 0.7677 -0.2889 4.9274 0
M  V30 49 H -1.0753 0.9132 3.4782 0
M  V30 50 H 0.392 1.2298 2.5547 0
M  V30 51 H -2.6731 -0.5427 1.2736 0
M  V30 52 H -1.8087 -2.8848 1.2748 0
M  V30 53 H -0.1979 -3.2434 0.6724 0
M  V30 54 H 1.3718 -1.4859 0.0377 0
M  V30 55 H 0.3194 -0.6174 -1.0597 0
M  V30 56 H 1.0422 0.2338 0.2923 0
M  V30 57 H -2.2451 1.7428 1.6368 0
M  V30 58 H -0.7677 1.7451 0.6673 0
M  V30 59 H -2.0177 -3.6848 -0.9995 0
M  V30 60 H -0.8157 -2.5559 -1.595 0
M  V30 61 H -2.1354 1.8149 -1.1289 0
M  V30 62 H -3.0066 -1.7451 -2.202 0
M  V30 63 H -3.6226 -1.925 -0.5732 0
M  V30 64 H -3.263 -0.0308 -3.3343 0
M  V30 65 H -1.7557 3.7153 -3.9416 0
M  V30 66 H -2.2809 3.5195 -2.2967 0
M  V30 67 H -3.921 0.8765 -5.3105 0
M  V30 68 H -2.7408 2.0873 -5.8158 0
M  V30 69 H -4.5798 4.1966 -2.8474 0
M  V30 70 H -4.9759 2.8609 -6.4314 0
M  V30 71 H -4.0799 6.3169 -3.373 0
M  V30 72 H -3.537 4.689 -5.6918 0
M  V30 73 H -5.1616 4.9936 -5.0987 0
M  V30 74 H -6.0212 1.5871 -4.7456 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 14 17
M  V30 31 1 19 21
M  V30 32 1 27 29
M  V30 33 1 1 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 4 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 7 40
M  V30 43 1 7 41
M  V30 44 1 7 42
M  V30 45 1 8 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 11 46
M  V30 49 1 11 47
M  V30 50 1 11 48
M  V30 51 1 13 49
M  V30 52 1 13 50
M  V30 53 1 14 51
M  V30 54 1 15 52
M  V30 55 1 15 53
M  V30 56 1 16 54
M  V30 57 1 16 55
M  V30 58 1 16 56
M  V30 59 1 17 57
M  V30 60 1 17 58
M  V30 61 1 19 59
M  V30 62 1 19 60
M  V30 63 1 20 61
M  V30 64 1 21 62
M  V30 65 1 21 63
M  V30 66 1 22 64
M  V30 67 1 24 65
M  V30 68 1 24 66
M  V30 69 1 25 67
M  V30 70 1 25 68
M  V30 71 1 26 69
M  V30 72 1 27 70
M  V30 73 1 28 71
M  V30 74 1 29 72
M  V30 75 1 29 73
M  V30 76 1 30 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 9 10 12 14 26 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00910

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O

$$$$
DB01405
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.4038 -1.6197 -1.2146 0
M  V30 2 C -2.5187 -1.0821 -0.3594 0
M  V30 3 C -1.2033 -0.8082 -0.7759 0
M  V30 4 C -2.9676 -0.7888 0.9233 0
M  V30 5 N -0.7604 -1.1098 -2.0609 0
M  V30 6 C -0.3594 -0.1954 0.1715 0
M  V30 7 C -2.1013 -0.1855 1.8376 0
M  V30 8 C 0.3752 -0.3921 -2.6653 0
M  V30 9 C -0.9624 -2.4806 -2.5689 0
M  V30 10 C -0.7834 0.1441 1.475 0
M  V30 11 C -2.585 0.0701 3.2169 0
M  V30 12 C 0.3232 -0.4744 -4.216 0 CFG=2
M  V30 13 C -0.9704 -2.5003 -4.1125 0
M  V30 14 N 0.0905 0.7644 2.4311 0
M  V30 15 O -3.7056 -0.2994 3.5481 0
M  V30 16 C -1.6485 0.7245 4.1542 0
M  V30 17 N 0.2152 -1.8627 -4.7163 0
M  V30 18 C 1.568 0.1705 -4.8224 0
M  V30 19 C 1.4167 1.216 2.1373 0
M  V30 20 C -0.4134 0.9993 3.7086 0
M  V30 21 C -1.9659 1.1034 5.5361 0
M  V30 22 C 1.6666 2.1839 1.146 0
M  V30 23 C 2.5122 0.7154 2.8642 0
M  V30 24 O -1.1561 1.2103 6.4432 0
M  V30 25 O -3.2578 1.4033 5.7267 0
M  V30 26 F 0.6493 2.7125 0.449 0
M  V30 27 C 2.9545 2.6309 0.8707 0
M  V30 28 C 3.8083 1.1602 2.5912 0
M  V30 29 C 4.0152 2.1114 1.5976 0
M  V30 30 F 5.2594 2.5339 1.3407 0
M  V30 31 H -3.9912 -1.0332 1.1938 0
M  V30 32 H 0.6708 -0.0061 -0.1104 0
M  V30 33 H 0.3497 0.6685 -2.3839 0
M  V30 34 H 1.3158 -0.8201 -2.2952 0
M  V30 35 H -0.1483 -3.1165 -2.1977 0
M  V30 36 H -1.898 -2.929 -2.2221 0
M  V30 37 H -0.5549 0.0867 -4.5635 0
M  V30 38 H -1.8757 -1.9999 -4.4791 0
M  V30 39 H -1.0184 -3.54 -4.4542 0
M  V30 40 H 0.0991 -1.8452 -5.7289 0
M  V30 41 H 1.5197 0.1674 -5.9169 0
M  V30 42 H 2.4801 -0.357 -4.5218 0
M  V30 43 H 1.6596 1.2129 -4.4983 0
M  V30 44 H 0.2969 1.4948 4.3706 0
M  V30 45 H 2.3597 -0.0359 3.6363 0
M  V30 46 H -3.3359 1.6217 6.6773 0
M  V30 47 H 3.1253 3.3782 0.1049 0
M  V30 48 H 4.6565 0.7701 3.1464 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 7 10
M  V30 31 1 13 17
M  V30 32 2 16 20
M  V30 33 1 28 29
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 20 44
M  V30 48 1 23 45
M  V30 49 1 25 46
M  V30 50 1 27 47
M  V30 51 1 28 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01405

>  <SMILES>
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

$$$$
DB01340
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3181 3.5839 0.0795 0
M  V30 2 C 0.3068 2.7843 -0.6282 0
M  V30 3 N 0.3465 2.8656 -2.0095 0
M  V30 4 C 0.7307 1.4406 0.0045 0 CFG=1
M  V30 5 N 1.513 2.4985 -2.7226 0
M  V30 6 C -0.9241 3.1102 -2.7417 0 CFG=2
M  V30 7 N -0.5483 0.668 0.2393 0 CHG=1
M  V30 8 C 1.8044 0.5994 -0.6909 0
M  V30 9 C 1.5143 1.1079 -3.1959 0
M  V30 10 C 1.7436 3.4391 -3.837 0
M  V30 11 C -1.7289 1.7784 -2.9117 0
M  V30 12 C -0.7033 3.9792 -3.9794 0
M  V30 13 C -0.6102 -0.729 0.7646 0 CFG=2
M  V30 14 C 1.4364 0.0685 -2.0751 0
M  V30 15 C 0.5358 3.5692 -4.7682 0
M  V30 16 O -1.7198 1.0265 -1.8723 0
M  V30 17 O -2.2441 1.5472 -4.0322 0 CHG=-1
M  V30 18 C -2.0789 -1.1569 0.879 0
M  V30 19 C 0.0525 -0.7928 2.1431 0
M  V30 20 O -2.9471 -0.4357 1.3563 0
M  V30 21 O -2.2539 -2.4249 0.4239 0
M  V30 22 C 0.1372 -2.2281 2.677 0
M  V30 23 C -3.618 -2.8682 0.4358 0
M  V30 24 C 0.9146 -2.2812 3.9672 0
M  V30 25 C -3.6624 -4.2741 -0.1296 0
M  V30 26 C 2.2771 -2.6082 3.9646 0
M  V30 27 C 0.2898 -1.9753 5.184 0
M  V30 28 C 2.9991 -2.6343 5.1589 0
M  V30 29 C 1.0143 -2.0018 6.3765 0
M  V30 30 C 2.3681 -2.3311 6.3637 0
M  V30 31 H 1.1037 1.6912 1.0056 0
M  V30 32 H -1.5746 3.6915 -2.0718 0
M  V30 33 H -1.2061 1.2741 0.7573 0
M  V30 34 H -1.0584 0.6719 -0.6977 0
M  V30 35 H 2.7359 1.1768 -0.7535 0
M  V30 36 H 2.0461 -0.2614 -0.0558 0
M  V30 37 H 0.7226 0.9038 -3.9249 0
M  V30 38 H 2.4609 0.9327 -3.7245 0
M  V30 39 H 2.6295 3.142 -4.4112 0
M  V30 40 H 1.9814 4.4244 -3.4147 0
M  V30 41 H -1.5822 3.9754 -4.6333 0
M  V30 42 H -0.5651 5.0185 -3.6518 0
M  V30 43 H -0.0998 -1.3642 0.0346 0
M  V30 44 H 2.1282 -0.7468 -2.3241 0
M  V30 45 H 0.4432 -0.3889 -2.0633 0
M  V30 46 H 0.3489 2.6292 -5.2988 0
M  V30 47 H 0.7457 4.3239 -5.535 0
M  V30 48 H -0.5012 -0.1681 2.857 0
M  V30 49 H 1.0664 -0.3789 2.0941 0
M  V30 50 H -0.8635 -2.6418 2.8501 0
M  V30 51 H 0.6135 -2.8796 1.9337 0
M  V30 52 H -4.2296 -2.2001 -0.1808 0
M  V30 53 H -3.9948 -2.8706 1.4648 0
M  V30 54 H -4.6862 -4.6584 -0.1401 0
M  V30 55 H -3.2673 -4.2913 -1.1507 0
M  V30 56 H -3.0373 -4.9484 0.465 0
M  V30 57 H 2.7881 -2.8498 3.0356 0
M  V30 58 H -0.7665 -1.7162 5.2146 0
M  V30 59 H 4.0549 -2.8935 5.151 0
M  V30 60 H 0.5221 -1.7666 7.3171 0
M  V30 61 H 2.9309 -2.3533 7.2936 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 9 14
M  V30 31 1 12 15
M  V30 32 1 29 30
M  V30 33 1 4 31
M  V30 34 1 6 32
M  V30 35 1 7 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 10 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 15 46
M  V30 49 1 15 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 22 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 23 53
M  V30 56 1 25 54
M  V30 57 1 25 55
M  V30 58 1 25 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01340

>  <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O

$$$$
DB01030
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8991 1.8515 -2.9797 0
M  V30 2 C 2.1787 0.8838 -2.7602 0
M  V30 3 N 1.5591 0.6451 -1.5612 0
M  V30 4 C 1.9028 -0.1348 -3.8243 0
M  V30 5 C 0.7315 -0.4346 -1.3186 0
M  V30 6 C 1.6851 1.4967 -0.3743 0
M  V30 7 C 1.094 -1.1831 -3.5789 0
M  V30 8 C 2.5521 0.0966 -5.1425 0
M  V30 9 C 0.2612 -0.344 0.0581 0
M  V30 10 C 0.4794 -1.3412 -2.2663 0
M  V30 11 C 0.8177 0.7915 0.6211 0
M  V30 12 C 0.7846 -2.1698 -4.6777 0 CFG=2
M  V30 13 O 2.5563 -1.05 -6.0191 0
M  V30 14 N -0.5587 -1.1966 0.6758 0
M  V30 15 C 0.5159 1.0956 1.9323 0
M  V30 16 O 0.6524 -3.4753 -4.0991 0
M  V30 17 C 1.9354 -2.2076 -5.7086 0
M  V30 18 C -0.5387 -1.796 -5.3799 0
M  V30 19 C -0.8518 -0.9058 1.9558 0
M  V30 20 C -0.3553 0.2427 2.6563 0
M  V30 21 O 2.2384 -3.259 -6.2747 0
M  V30 22 C -1.0098 -2.8073 -6.4209 0
M  V30 23 C -1.6774 -1.7958 2.6174 0
M  V30 24 C -0.7457 0.4619 4.0162 0
M  V30 25 C -2.0348 -1.6097 3.9482 0
M  V30 26 C -1.5716 -0.497 4.6321 0
M  V30 27 C -0.2045 1.6394 4.8196 0
M  V30 28 O -1.973 -0.3892 5.9359 0
M  V30 29 N -1.1461 2.159 5.8438 0
M  V30 30 C -2.2203 2.9413 5.2101 0
M  V30 31 C -0.4232 3.0124 6.7951 0
M  V30 32 H 2.7347 1.5302 -0.0669 0
M  V30 33 H 1.3199 2.5003 -0.6123 0
M  V30 34 H 2.0556 0.9149 -5.6745 0
M  V30 35 H 3.6035 0.3721 -5.0085 0
M  V30 36 H -0.1681 -2.1917 -2.0698 0
M  V30 37 H 0.9613 1.9799 2.3724 0
M  V30 38 H 0.9497 -4.1093 -4.7832 0
M  V30 39 H -0.4484 -0.8153 -5.8642 0
M  V30 40 H -1.3384 -1.7111 -4.6322 0
M  V30 41 H -1.9669 -2.4858 -6.8447 0
M  V30 42 H -0.297 -2.896 -7.2457 0
M  V30 43 H -1.1579 -3.7975 -5.9799 0
M  V30 44 H -2.048 -2.6697 2.0865 0
M  V30 45 H -2.6755 -2.3303 4.4488 0
M  V30 46 H 0.093 2.4718 4.1753 0
M  V30 47 H 0.7042 1.2681 5.3118 0
M  V30 48 H -1.7575 0.5259 6.2242 0
M  V30 49 H -2.8024 2.3255 4.5168 0
M  V30 50 H -1.8334 3.8073 4.6608 0
M  V30 51 H -2.9237 3.3018 5.9692 0
M  V30 52 H 0.0531 3.8691 6.3048 0
M  V30 53 H 0.3499 2.4363 7.3152 0
M  V30 54 H -1.1041 3.3888 7.5668 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 7 10
M  V30 32 1 9 11
M  V30 33 1 13 17
M  V30 34 1 19 20
M  V30 35 2 25 26
M  V30 36 1 6 32
M  V30 37 1 6 33
M  V30 38 1 8 34
M  V30 39 1 8 35
M  V30 40 1 10 36
M  V30 41 1 15 37
M  V30 42 1 16 38
M  V30 43 1 18 39
M  V30 44 1 18 40
M  V30 45 1 22 41
M  V30 46 1 22 42
M  V30 47 1 22 43
M  V30 48 1 23 44
M  V30 49 1 25 45
M  V30 50 1 27 46
M  V30 51 1 27 47
M  V30 52 1 28 48
M  V30 53 1 30 49
M  V30 54 1 30 50
M  V30 55 1 30 51
M  V30 56 1 31 52
M  V30 57 1 31 53
M  V30 58 1 31 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01030

>  <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O

$$$$
DB01658
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.1388 -0.4932 1.7272 0
M  V30 2 C 0.6749 0.0555 2.4502 0
M  V30 3 C 1.4169 -0.4783 0.1796 0
M  V30 4 C -0.3689 -0.088 1.5518 0
M  V30 5 C 0.6759 0.6787 3.8187 0
M  V30 6 N 0.1053 -0.3208 0.2627 0 CHG=1
M  V30 7 C -1.8253 0.0757 1.7963 0
M  V30 8 C 1.5961 1.9099 3.9051 0
M  V30 9 C -0.7084 -0.1828 -0.9528 0
M  V30 10 O 1.6577 2.593 2.6655 0
M  V30 11 C -0.5363 -1.3687 -1.869 0
M  V30 12 P 0.795 3.9212 2.435 0 CFG=1
M  V30 13 C -0.9835 -2.6426 -1.5377 0
M  V30 14 C 0.0472 -1.1893 -3.1328 0
M  V30 15 O 1.1315 5.0506 3.3568 0
M  V30 16 O 0.9574 4.2394 0.8802 0
M  V30 17 O -0.7242 3.4082 2.5703 0
M  V30 18 N -0.9007 -3.6831 -2.3848 0
M  V30 19 N -1.5624 -2.9473 -0.3229 0
M  V30 20 C 0.1523 -2.2626 -4.0085 0
M  V30 21 P 0.4735 3.2142 -0.2393 0 CFG=2
M  V30 22 C -0.3388 -3.4931 -3.6022 0
M  V30 23 O 1.5729 2.3114 -0.7147 0
M  V30 24 O 0.19 4.2235 -1.4492 0
M  V30 25 O -0.8319 2.6043 0.2097 0 CHG=-1
M  V30 26 C -0.2629 -4.6773 -4.5185 0
M  V30 27 H 1.9758 -0.5827 -0.7414 0
M  V30 28 H -0.3409 1.0057 4.0637 0
M  V30 29 H 0.9544 -0.0559 4.5827 0
M  V30 30 H -2.045 0.1252 2.8673 0
M  V30 31 H -2.2303 0.9788 1.3385 0
M  V30 32 H -2.3783 -0.7847 1.4076 0
M  V30 33 H 2.616 1.5882 4.1432 0
M  V30 34 H 1.2749 2.578 4.7118 0
M  V30 35 H -0.404 0.731 -1.4724 0
M  V30 36 H -1.772 -0.07 -0.7245 0
M  V30 37 H 0.4102 -0.2112 -3.4476 0
M  V30 38 H -1.0293 3.0461 1.6893 0
M  V30 39 H -1.903 -3.9069 -0.339 0
M  V30 40 H -1.057 -2.7117 0.5165 0
M  V30 41 H 0.5962 -2.1331 -4.9908 0
M  V30 42 H 1.0337 4.3655 -1.913 0
M  V30 43 H -0.8216 -4.4797 -5.4386 0
M  V30 44 H 0.7797 -4.8948 -4.7696 0
M  V30 45 H -0.6916 -5.5656 -4.0433 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 4 6
M  V30 27 1 20 22
M  V30 28 1 3 27
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 9 36
M  V30 38 1 14 37
M  V30 39 1 17 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 24 42
M  V30 44 1 26 43
M  V30 45 1 26 44
M  V30 46 1 26 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01658

>  <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N

$$$$
DB01139
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8235 1.6476 0.4117 0
M  V30 2 C -1.2679 1.4397 -1.3365 0 CFG=1
M  V30 3 C 0.1151 3.1788 0.1068 0
M  V30 4 N -0.0349 1.2897 -2.0736 0
M  V30 5 C -1.6496 0.016 -1.8492 0 CFG=1
M  V30 6 C 1.1113 3.068 -1.0309 0
M  V30 7 C 1.0241 2.1371 -2.0088 0
M  V30 8 C -0.2939 0.0873 -2.623 0
M  V30 9 N -1.7651 -1.0785 -0.8514 0
M  V30 10 C 2.2173 4.0954 -0.9513 0
M  V30 11 C 2.1085 1.9713 -3.0154 0
M  V30 12 O 0.3468 -0.6473 -3.3365 0
M  V30 13 C -2.9019 -1.2328 -0.0889 0
M  V30 14 O 3.1118 3.6973 0.0889 0
M  V30 15 O 3.3048 1.9289 -2.7956 0
M  V30 16 O 1.6064 1.9287 -4.2625 0
M  V30 17 O -3.8735 -0.4889 -0.2089 0
M  V30 18 C -2.8336 -2.3219 0.9659 0
M  V30 19 C 4.1627 4.5442 0.2579 0
M  V30 20 S -2.3939 -3.923 0.2081 0
M  V30 21 O 4.3267 5.5959 -0.3438 0
M  V30 22 C 5.0885 4.0119 1.3077 0
M  V30 23 C -2.2414 -4.9252 1.675 0
M  V30 24 C -1.0478 -5.6035 1.911 0
M  V30 25 C -3.2963 -5.0762 2.5725 0
M  V30 26 C -0.9503 -6.3832 3.0508 0
M  V30 27 C -3.102 -5.88 3.6832 0
M  V30 28 N -1.9494 -6.5302 3.9459 0
M  V30 29 H -1.9135 2.2306 -1.7363 0
M  V30 30 H 0.6335 3.4088 1.0435 0
M  V30 31 H -0.5844 3.9974 -0.0943 0
M  V30 32 H -2.506 0.0116 -2.5355 0
M  V30 33 H -1.0196 -1.7603 -0.7459 0
M  V30 34 H 2.7598 4.2056 -1.8958 0
M  V30 35 H 1.7801 5.0734 -0.7107 0
M  V30 36 H 2.3833 1.7427 -4.829 0
M  V30 37 H -2.0821 -2.0382 1.7096 0
M  V30 38 H -3.811 -2.3947 1.4518 0
M  V30 39 H 4.5697 3.9623 2.2683 0
M  V30 40 H 5.4523 3.0239 1.0148 0
M  V30 41 H 5.9472 4.682 1.407 0
M  V30 42 H -0.2071 -5.5332 1.2297 0
M  V30 43 H -4.2568 -4.5988 2.4163 0
M  V30 44 H -0.0389 -6.9281 3.2801 0
M  V30 45 H -3.8943 -6.0303 4.4114 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 5 8
M  V30 29 2 6 7
M  V30 30 1 27 28
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 5 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 16 36
M  V30 39 1 18 37
M  V30 40 1 18 38
M  V30 41 1 22 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 26 44
M  V30 47 1 27 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01139

>  <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O

$$$$
DB01480
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2714 2.2714 0.0 0
M  V30 2 C -1.2016 2.845 -0.6357 0
M  V30 3 C -1.8292 0.9419 0.4326 0 CFG=1
M  V30 4 C -1.1997 4.011 -1.3696 0
M  V30 5 C -0.0737 2.0607 -0.5941 0
M  V30 6 C -2.496 -0.2889 -0.3116 0 CFG=1
M  V30 7 C -0.3014 0.8555 0.2426 0 CFG=2
M  V30 8 O -2.3092 4.7998 -1.3965 0
M  V30 9 C -0.0541 4.3367 -2.1077 0
M  V30 10 C 1.0241 2.27 -1.4139 0
M  V30 11 O -3.9142 -0.3366 -0.2278 0
M  V30 12 C -2.0205 -0.3462 -1.7528 0
M  V30 13 C -1.8899 -1.5926 0.4043 0 CFG=1
M  V30 14 C 0.1308 -0.3662 -0.6031 0 CFG=2
M  V30 15 C 0.4609 0.9587 1.5753 0
M  V30 16 C 1.0458 3.4536 -2.1524 0
M  V30 17 C 2.0138 1.1389 -1.5995 0
M  V30 18 C -4.6249 0.8346 -0.5992 0
M  V30 19 C -0.6864 -0.4159 -1.9095 0
M  V30 20 C -2.5524 -2.9918 0.134 0
M  V30 21 C -0.3291 -1.6456 0.139 0
M  V30 22 C 1.6723 -0.1938 -0.8091 0 CFG=1
M  V30 23 C 1.9796 0.8196 1.411 0
M  V30 24 O -2.3207 -3.4158 -1.2118 0
M  V30 25 C -4.0653 -3.0437 0.3865 0
M  V30 26 C -1.905 -4.0622 1.0367 0
M  V30 27 N 2.3414 -0.2909 0.5189 0
M  V30 28 C 3.7946 -0.4564 0.3987 0
M  V30 29 C 4.35 -1.066 1.6535 0
M  V30 30 C 5.0296 -0.2212 2.7038 0
M  V30 31 C 5.8449 -1.1447 1.8447 0
M  V30 32 H -2.1113 0.887 1.4923 0
M  V30 33 H -2.1317 5.5684 -1.9606 0
M  V30 34 H -0.019 5.2437 -2.7044 0
M  V30 35 H -2.7134 -0.357 -2.5841 0
M  V30 36 H -2.0278 -1.4226 1.4836 0
M  V30 37 H 0.2464 1.9125 2.0756 0
M  V30 38 H 0.1109 0.1752 2.2596 0
M  V30 39 H 1.8851 3.6786 -2.8061 0
M  V30 40 H 3.0228 1.4967 -1.3715 0
M  V30 41 H 2.0123 0.8838 -2.6679 0
M  V30 42 H -5.6688 0.5522 -0.7652 0
M  V30 43 H -4.612 1.5605 0.2177 0
M  V30 44 H -4.243 1.2759 -1.5237 0
M  V30 45 H -0.2137 -0.4963 -2.8812 0
M  V30 46 H -0.0562 -2.5177 -0.4687 0
M  V30 47 H 0.1837 -1.7811 1.0978 0
M  V30 48 H 2.0219 -1.0391 -1.4176 0
M  V30 49 H 2.4057 1.7669 1.059 0
M  V30 50 H 2.3933 0.653 2.412 0
M  V30 51 H -2.813 -2.8112 -1.7936 0
M  V30 52 H -4.6328 -2.5631 -0.4158 0
M  V30 53 H -4.3306 -2.5921 1.3476 0
M  V30 54 H -4.4234 -4.0806 0.3926 0
M  V30 55 H -2.0237 -3.8168 2.0973 0
M  V30 56 H -0.8387 -4.1896 0.8254 0
M  V30 57 H -2.3551 -5.0464 0.8592 0
M  V30 58 H 4.2977 0.488 0.1599 0
M  V30 59 H 4.0239 -1.1565 -0.4139 0
M  V30 60 H 3.7743 -1.9269 1.9778 0
M  V30 61 H 5.1226 0.8451 2.5341 0
M  V30 62 H 4.8766 -0.4924 3.7424 0
M  V30 63 H 6.4908 -0.7015 1.0955 0
M  V30 64 H 6.249 -2.0403 2.3033 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 5 7
M  V30 32 1 10 16
M  V30 33 1 14 19
M  V30 34 1 14 21
M  V30 35 1 17 22
M  V30 36 1 23 27
M  V30 37 1 30 31
M  V30 38 1 3 32
M  V30 39 1 8 33
M  V30 40 1 9 34
M  V30 41 1 12 35
M  V30 42 1 13 36
M  V30 43 1 15 37
M  V30 44 1 15 38
M  V30 45 1 16 39
M  V30 46 1 17 40
M  V30 47 1 17 41
M  V30 48 1 18 42
M  V30 49 1 18 43
M  V30 50 1 18 44
M  V30 51 1 19 45
M  V30 52 1 21 46
M  V30 53 1 21 47
M  V30 54 1 22 48
M  V30 55 1 23 49
M  V30 56 1 23 50
M  V30 57 1 24 51
M  V30 58 1 25 52
M  V30 59 1 25 53
M  V30 60 1 25 54
M  V30 61 1 26 55
M  V30 62 1 26 56
M  V30 63 1 26 57
M  V30 64 1 28 58
M  V30 65 1 28 59
M  V30 66 1 29 60
M  V30 67 1 30 61
M  V30 68 1 30 62
M  V30 69 1 31 63
M  V30 70 1 31 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 6 7 13 14 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01480

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@@]11C[C@]([H])(C(C)(C)O)[C@]2(OC)C=C1

$$$$
DB01112
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.5446 1.5446 0.1625 0
M  V30 2 C -1.2654 0.9837 -1.5364 0 CFG=1
M  V30 3 C -0.8086 3.1874 -0.146 0
M  V30 4 N 0.1548 1.0077 -1.7864 0
M  V30 5 C -1.2013 -0.5512 -1.7978 0 CFG=1
M  V30 6 C 0.5446 3.1309 -0.8301 0
M  V30 7 C 0.96 2.0751 -1.5661 0
M  V30 8 C 0.2674 -0.24 -2.2838 0
M  V30 9 N -1.2908 -1.4435 -0.6156 0
M  V30 10 C 1.3931 4.3582 -0.5787 0
M  V30 11 C 2.3423 2.0135 -2.0979 0
M  V30 12 O 1.1816 -0.8296 -2.806 0
M  V30 13 C -1.4307 -2.8084 -0.7391 0
M  V30 14 O 1.7731 4.3492 0.8007 0
M  V30 15 O 2.7789 2.673 -3.0229 0
M  V30 16 O 3.091 1.1449 -1.3996 0
M  V30 17 O -1.5514 -3.4043 -1.7988 0
M  V30 18 C -1.39 -3.5639 0.5848 0
M  V30 19 C 2.423 5.4667 1.1917 0
M  V30 20 N -2.249 -3.3637 1.5444 0
M  V30 21 C -0.2962 -4.4935 0.7339 0
M  V30 22 O 2.6689 6.4388 0.498 0
M  V30 23 N 2.7711 5.3661 2.4925 0
M  V30 24 O -3.2292 -2.4253 1.1882 0
M  V30 25 O -0.1586 -5.1566 1.9272 0
M  V30 26 C 0.7253 -4.8853 -0.1151 0
M  V30 27 C -4.1684 -2.3334 2.2544 0
M  V30 28 C 0.9305 -5.9583 1.8276 0
M  V30 29 C 1.5115 -5.8283 0.5905 0
M  V30 30 H -1.8412 1.5296 -2.2939 0
M  V30 31 H -0.7242 3.6678 0.8339 0
M  V30 32 H -1.5005 3.7856 -0.7486 0
M  V30 33 H -1.8674 -0.8738 -2.606 0
M  V30 34 H -1.2843 -1.0567 0.3259 0
M  V30 35 H 2.2957 4.3901 -1.1953 0
M  V30 36 H 0.7979 5.2527 -0.8037 0
M  V30 37 H 3.9433 1.1144 -1.8803 0
M  V30 38 H 3.2708 6.1274 2.927 0
M  V30 39 H 2.5502 4.5324 3.0143 0
M  V30 40 H 0.8829 -4.5383 -1.1287 0
M  V30 41 H -3.6709 -1.9963 3.1689 0
M  V30 42 H -4.6493 -3.3022 2.42 0
M  V30 43 H -4.9328 -1.6022 1.9787 0
M  V30 44 H 1.1567 -6.5489 2.7045 0
M  V30 45 H 2.3904 -6.3498 0.2385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 5 8
M  V30 30 2 6 7
M  V30 31 2 28 29
M  V30 32 1 2 30
M  V30 33 1 3 31
M  V30 34 1 3 32
M  V30 35 1 5 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 16 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 26 40
M  V30 43 1 27 41
M  V30 44 1 27 42
M  V30 45 1 27 43
M  V30 46 1 28 44
M  V30 47 1 29 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01112

>  <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O

$$$$
DB01501
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2541 0.4007 -1.8444 0
M  V30 2 C 3.9355 -0.4454 -1.0216 0
M  V30 3 O 4.4945 -0.4134 0.2065 0
M  V30 4 C 2.9749 -1.6278 -1.2448 0
M  V30 5 C 3.8209 -2.8739 -1.593 0
M  V30 6 C 2.0281 -1.2989 -2.4288 0
M  V30 7 C 2.0783 -1.8073 0.007 0
M  V30 8 C 4.6402 -2.8651 -2.7409 0
M  V30 9 C 3.8345 -4.0332 -0.799 0
M  V30 10 C 1.068 -0.1454 -2.1235 0
M  V30 11 C 1.1462 -0.6165 0.2437 0
M  V30 12 C 5.4243 -3.969 -3.085 0
M  V30 13 C 4.6196 -5.1382 -1.1445 0
M  V30 14 N 0.27 -0.4043 -0.9154 0
M  V30 15 C 5.4123 -5.1072 -2.2872 0
M  V30 16 C -0.6785 0.7077 -0.695 0
M  V30 17 C -1.8199 0.3062 0.2637 0
M  V30 18 C -2.94 1.3914 0.4476 0
M  V30 19 C -3.6059 1.561 -0.8833 0
M  V30 20 C -4.0495 0.9488 1.4483 0
M  V30 21 C -2.2608 2.6923 0.9649 0
M  V30 22 N -4.1014 1.7036 -1.9254 0
M  V30 23 C -4.1014 -0.3332 2.025 0
M  V30 24 C -5.0728 1.86 1.7943 0
M  V30 25 C -2.17 3.8633 0.1884 0
M  V30 26 C -1.6889 2.7165 2.2553 0
M  V30 27 C -5.1227 -0.6833 2.9144 0
M  V30 28 C -6.0907 1.5073 2.683 0
M  V30 29 C -1.5355 5.0065 0.6833 0
M  V30 30 C -1.057 3.8608 2.746 0
M  V30 31 C -6.1145 0.2354 3.2438 0
M  V30 32 C -0.9798 5.0052 1.9593 0
M  V30 33 H 5.1276 0.3331 0.157 0
M  V30 34 H 1.4394 -2.1911 -2.6861 0
M  V30 35 H 2.5909 -1.0354 -3.3329 0
M  V30 36 H 1.4543 -2.7054 -0.1061 0
M  V30 37 H 2.6801 -1.9635 0.9112 0
M  V30 38 H 4.6847 -1.9877 -3.3847 0
M  V30 39 H 3.2404 -4.1093 0.1073 0
M  V30 40 H 1.6192 0.7986 -2.031 0
M  V30 41 H 0.3998 -0.0385 -2.9874 0
M  V30 42 H 1.7246 0.2867 0.4741 0
M  V30 43 H 0.5519 -0.8489 1.1336 0
M  V30 44 H 6.0454 -3.9356 -3.9764 0
M  V30 45 H 4.611 -6.0249 -0.5155 0
M  V30 46 H 6.0211 -5.9668 -2.5529 0
M  V30 47 H -1.1273 0.981 -1.6573 0
M  V30 48 H -0.1425 1.5922 -0.3315 0
M  V30 49 H -1.3935 0.0579 1.2432 0
M  V30 50 H -2.2694 -0.619 -0.1254 0
M  V30 51 H -3.3591 -1.0942 1.7995 0
M  V30 52 H -5.0862 2.8644 1.3716 0
M  V30 53 H -2.5849 3.9182 -0.8165 0
M  V30 54 H -1.7397 1.8399 2.8997 0
M  V30 55 H -5.145 -1.6805 3.3477 0
M  V30 56 H -6.8657 2.2274 2.9333 0
M  V30 57 H -1.4766 5.9014 0.0679 0
M  V30 58 H -0.6288 3.8586 3.7453 0
M  V30 59 H -6.9079 -0.0413 3.9332 0
M  V30 60 H -0.4897 5.8972 2.3407 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 3 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 11 14
M  V30 33 1 13 15
M  V30 34 1 28 31
M  V30 35 1 30 32
M  V30 36 1 3 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 7 36
M  V30 40 1 7 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 13 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 16 48
M  V30 52 1 17 49
M  V30 53 1 17 50
M  V30 54 1 23 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 60 1 29 57
M  V30 61 1 30 58
M  V30 62 1 31 59
M  V30 63 1 32 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01501

>  <SMILES>
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

$$$$
DB01190
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.1605 -4.0194 0.7225 0
M  V30 2 C -1.1049 -2.7408 0.7331 0 CFG=2
M  V30 3 C -0.9042 -1.7227 -0.4336 0 CFG=1
M  V30 4 C -1.1307 -2.098 2.1168 0
M  V30 5 N 0.4242 -1.0963 -0.3693 0
M  V30 6 C -1.1755 -2.4054 -1.8198 0 CFG=1
M  V30 7 C 0.6837 0.0454 0.363 0
M  V30 8 O -2.4315 -3.1112 -1.8349 0
M  V30 9 C -1.0561 -1.5175 -3.0809 0 CFG=2
M  V30 10 O -0.2099 0.6805 0.9182 0
M  V30 11 C 2.1797 0.4303 0.4218 0 CFG=1
M  V30 12 C -3.5836 -2.2672 -1.9116 0 CFG=2
M  V30 13 O 0.1319 -0.7241 -3.0712 0
M  V30 14 C -2.2766 -0.6098 -3.2876 0 CFG=1
M  V30 15 N 2.5085 1.6918 -0.2632 0
M  V30 16 C 2.6021 0.7492 1.8515 0
M  V30 17 S -5.1015 -3.2995 -1.9027 0
M  V30 18 C -3.5747 -1.4143 -3.2018 0 CFG=1
M  V30 19 O -2.2526 0.4293 -2.3014 0
M  V30 20 C 2.0899 2.7838 0.6173 0
M  V30 21 C 2.0015 1.8215 -1.6163 0
M  V30 22 C 2.2832 2.2409 2.0404 0 CFG=2
M  V30 23 C -4.8049 -4.2284 -0.3797 0
M  V30 24 O -3.6714 -2.2286 -4.3801 0
M  V30 25 C 3.3789 2.9524 2.8444 0
M  V30 26 C 2.9963 4.3872 3.2162 0
M  V30 27 C 4.0834 5.0534 4.0454 0
M  V30 28 H -2.0576 -3.2626 0.6047 0
M  V30 29 H -1.6473 -0.933 -0.2838 0
M  V30 30 H -1.8776 -1.2985 2.1589 0
M  V30 31 H -1.4007 -2.8374 2.8794 0
M  V30 32 H -0.1597 -1.6794 2.3987 0
M  V30 33 H 1.192 -1.5647 -0.8405 0
M  V30 34 H -0.4036 -3.1768 -1.9368 0
M  V30 35 H -0.9862 -2.1851 -3.9487 0
M  V30 36 H 2.7877 -0.3909 0.0265 0
M  V30 37 H -3.6297 -1.6204 -1.0296 0
M  V30 38 H -0.0795 0.0272 -2.4802 0
M  V30 39 H -2.1828 -0.123 -4.2661 0
M  V30 40 H 3.6784 0.5669 1.9663 0
M  V30 41 H 2.0806 0.1378 2.5961 0
M  V30 42 H -4.4323 -0.7306 -3.1984 0
M  V30 43 H -2.808 1.1589 -2.6353 0
M  V30 44 H 1.0344 3.0442 0.4687 0
M  V30 45 H 2.6856 3.6798 0.4176 0
M  V30 46 H 2.334 0.9807 -2.2339 0
M  V30 47 H 2.3977 2.7308 -2.0815 0
M  V30 48 H 0.9088 1.8761 -1.6565 0
M  V30 49 H 1.3333 2.3279 2.5845 0
M  V30 50 H -4.6641 -3.546 0.4624 0
M  V30 51 H -3.9297 -4.8743 -0.4844 0
M  V30 52 H -5.6732 -4.8592 -0.1714 0
M  V30 53 H -4.3056 -2.9431 -4.1679 0
M  V30 54 H 4.3175 2.9565 2.2759 0
M  V30 55 H 3.5685 2.3875 3.766 0
M  V30 56 H 2.8227 4.9849 2.3153 0
M  V30 57 H 2.0609 4.3849 3.7879 0
M  V30 58 H 3.7901 6.0758 4.3034 0
M  V30 59 H 4.2584 4.5053 4.9767 0
M  V30 60 H 5.026 5.0999 3.491 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 14 18
M  V30 28 1 20 22
M  V30 29 1 2 28
M  V30 30 1 3 29
M  V30 31 1 4 30
M  V30 32 1 4 31
M  V30 33 1 4 32
M  V30 34 1 5 33
M  V30 35 1 6 34
M  V30 36 1 9 35
M  V30 37 1 11 36
M  V30 38 1 12 37
M  V30 39 1 13 38
M  V30 40 1 14 39
M  V30 41 1 16 40
M  V30 42 1 16 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 24 53
M  V30 55 1 25 54
M  V30 56 1 25 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 59 1 27 58
M  V30 60 1 27 59
M  V30 61 1 27 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 6 9 11 12 14 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01190

>  <SMILES>
[H][C@@](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

$$$$
DB01548
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1329 -0.4045 -3.0774 0
M  V30 2 C -0.7393 0.9072 -3.1065 0
M  V30 3 C -1.1122 -0.817 -1.67 0 CFG=1
M  V30 4 C -0.464 1.6693 -4.2208 0
M  V30 5 C -0.4927 1.4136 -1.854 0
M  V30 6 C -0.0379 -1.9134 -1.3079 0 CFG=2
M  V30 7 C -0.8559 0.429 -0.8095 0 CFG=2
M  V30 8 O -0.7208 1.1749 -5.463 0
M  V30 9 C 0.1156 2.9327 -4.0429 0
M  V30 10 C 0.2027 2.5929 -1.6368 0
M  V30 11 O -0.2638 -3.1466 -1.9967 0
M  V30 12 C -0.199 -2.2025 0.2531 0 CFG=1
M  V30 13 C 1.3726 -1.3512 -1.5732 0
M  V30 14 C 0.3699 0.2892 0.1104 0 CFG=1
M  V30 15 C -2.1259 0.8718 -0.0555 0
M  V30 16 C 0.4741 3.383 -2.7542 0
M  V30 17 C 0.7847 2.8439 -0.26 0
M  V30 18 C -0.3262 -3.1171 -3.4138 0
M  V30 19 C 0.5328 -3.4437 0.8821 0
M  V30 20 C 0.1124 -0.8982 1.0659 0
M  V30 21 C 1.6557 -0.1389 -0.6749 0
M  V30 22 C 0.5333 1.6878 0.7992 0 CFG=1
M  V30 23 C -1.8911 2.0681 0.8729 0
M  V30 24 O 1.9476 -3.2303 0.8946 0
M  V30 25 C 0.2469 -4.7819 0.1843 0
M  V30 26 C 0.114 -3.6108 2.3585 0
M  V30 27 N -0.6589 1.9182 1.6569 0
M  V30 28 C -0.5182 3.0087 2.6285 0
M  V30 29 C 0.5298 2.6863 3.6559 0
M  V30 30 C 0.3645 1.5049 4.5809 0
M  V30 31 C 0.2587 2.9011 5.1256 0
M  V30 32 H -2.1075 -1.2434 -1.4874 0
M  V30 33 H -0.4731 1.8419 -6.122 0
M  V30 34 H 0.3531 3.5586 -4.8984 0
M  V30 35 H -1.2704 -2.4172 0.3934 0
M  V30 36 H 2.1417 -2.1183 -1.4432 0
M  V30 37 H 1.4751 -1.0444 -2.6205 0
M  V30 38 H -2.5049 0.0353 0.5459 0
M  V30 39 H -2.9305 1.1242 -0.759 0
M  V30 40 H 1.0091 4.3235 -2.6458 0
M  V30 41 H 1.8729 2.9324 -0.3808 0
M  V30 42 H 0.4387 3.815 0.1076 0
M  V30 43 H -0.2375 -4.1477 -3.7703 0
M  V30 44 H 0.4874 -2.5396 -3.8569 0
M  V30 45 H -1.2984 -2.7452 -3.7459 0
M  V30 46 H 0.9933 -1.0204 1.7075 0
M  V30 47 H -0.7202 -0.7104 1.7533 0
M  V30 48 H 2.076 0.665 -1.2872 0
M  V30 49 H 2.454 -0.3913 0.0356 0
M  V30 50 H 1.4202 1.6277 1.441 0
M  V30 51 H -2.7546 2.1326 1.5473 0
M  V30 52 H -1.8867 3.0008 0.296 0
M  V30 53 H 2.3098 -3.5821 0.0637 0
M  V30 54 H 0.7643 -4.8665 -0.7758 0
M  V30 55 H -0.8263 -4.9393 0.0377 0
M  V30 56 H 0.6318 -5.6195 0.7791 0
M  V30 57 H -0.9674 -3.7538 2.4541 0
M  V30 58 H 0.4084 -2.7541 2.9729 0
M  V30 59 H 0.6159 -4.4753 2.8098 0
M  V30 60 H -0.2863 3.9666 2.1512 0
M  V30 61 H -1.4744 3.1501 3.149 0
M  V30 62 H 1.5294 2.9182 3.3061 0
M  V30 63 H -0.5417 0.9148 4.5001 0
M  V30 64 H 1.2487 0.9248 4.818 0
M  V30 65 H -0.7206 3.2471 5.4355 0
M  V30 66 H 1.0717 3.2656 5.7434 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 5 7
M  V30 32 1 10 16
M  V30 33 1 14 20
M  V30 34 1 14 21
M  V30 35 1 17 22
M  V30 36 1 23 27
M  V30 37 1 30 31
M  V30 38 1 3 32
M  V30 39 1 8 33
M  V30 40 1 9 34
M  V30 41 1 12 35
M  V30 42 1 13 36
M  V30 43 1 13 37
M  V30 44 1 15 38
M  V30 45 1 15 39
M  V30 46 1 16 40
M  V30 47 1 17 41
M  V30 48 1 17 42
M  V30 49 1 18 43
M  V30 50 1 18 44
M  V30 51 1 18 45
M  V30 52 1 20 46
M  V30 53 1 20 47
M  V30 54 1 21 48
M  V30 55 1 21 49
M  V30 56 1 22 50
M  V30 57 1 23 51
M  V30 58 1 23 52
M  V30 59 1 24 53
M  V30 60 1 25 54
M  V30 61 1 25 55
M  V30 62 1 25 56
M  V30 63 1 26 57
M  V30 64 1 26 58
M  V30 65 1 26 59
M  V30 66 1 28 60
M  V30 67 1 28 61
M  V30 68 1 29 62
M  V30 69 1 30 63
M  V30 70 1 30 64
M  V30 71 1 31 65
M  V30 72 1 31 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 6 7 12 14 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01548

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@H](C1)C(C)(C)O

$$$$
DB01038
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.1606 -4.7486 3.7814 0
M  V30 2 C 0.9466 -4.2376 2.2742 0
M  V30 3 C -1.1134 -3.5274 3.9817 0
M  V30 4 C 0.4495 -3.2184 1.4373 0
M  V30 5 C 2.1215 -4.938 1.9429 0
M  V30 6 C -1.4376 -2.5679 3.0011 0
M  V30 7 C -1.8128 -3.5836 5.2045 0
M  V30 8 N -0.7458 -2.5066 1.755 0
M  V30 9 C 1.2111 -2.9302 0.2771 0
M  V30 10 C 2.8379 -4.6345 0.79 0
M  V30 11 C -2.4747 -1.6662 3.3348 0
M  V30 12 C -2.8344 -2.686 5.49 0
M  V30 13 C -1.3779 -1.7147 0.6737 0
M  V30 14 C 2.3902 -3.6205 -0.0506 0
M  V30 15 C -3.1631 -1.722 4.5534 0
M  V30 16 C -0.874 -0.2638 0.6551 0
M  V30 17 C 3.1933 -3.3049 -1.274 0
M  V30 18 C -1.4384 0.4801 -0.5609 0
M  V30 19 O 4.1857 -3.9841 -1.5294 0
M  V30 20 C 2.7525 -2.1519 -2.1609 0
M  V30 21 N -1.1013 1.9108 -0.5674 0
M  V30 22 C 3.6993 -1.9277 -3.3292 0
M  V30 23 C 0.3399 2.1551 -0.78 0
M  V30 24 C -1.8606 2.6066 -1.6305 0
M  V30 25 C 0.676 3.6613 -0.8763 0
M  V30 26 C -1.5176 4.1111 -1.7398 0
M  V30 27 N -0.0735 4.3439 -1.9516 0
M  V30 28 C 0.2544 5.7866 -1.9514 0
M  V30 29 C -0.3548 6.5772 -3.1219 0
M  V30 30 O -1.6923 6.9768 -2.8329 0
M  V30 31 H 2.4913 -5.7302 2.592 0
M  V30 32 H -1.5565 -4.3355 5.9485 0
M  V30 33 H 0.8941 -2.1375 -0.3872 0
M  V30 34 H 3.7457 -5.1892 0.5611 0
M  V30 35 H -2.7778 -0.8707 2.6622 0
M  V30 36 H -3.3621 -2.7382 6.438 0
M  V30 37 H -2.4727 -1.7364 0.752 0
M  V30 38 H -1.2101 -2.1901 -0.3016 0
M  V30 39 H -3.9521 -1.004 4.7634 0
M  V30 40 H 0.2199 -0.2491 0.637 0
M  V30 41 H -1.1679 0.2553 1.5743 0
M  V30 42 H -1.0978 -0.004 -1.4855 0
M  V30 43 H -2.5312 0.3776 -0.5318 0
M  V30 44 H 2.7155 -1.2367 -1.5602 0
M  V30 45 H 1.7542 -2.371 -2.5543 0
M  V30 46 H 3.3548 -1.0895 -3.9426 0
M  V30 47 H 3.756 -2.8168 -3.9658 0
M  V30 48 H 4.7112 -1.7012 -2.9774 0
M  V30 49 H 0.9176 1.7488 0.0568 0
M  V30 50 H 0.6848 1.6512 -1.6929 0
M  V30 51 H -1.676 2.1302 -2.6032 0
M  V30 52 H -2.9347 2.5204 -1.4248 0
M  V30 53 H 0.4745 4.134 0.0948 0
M  V30 54 H 1.752 3.7552 -1.0673 0
M  V30 55 H -1.864 4.6246 -0.8328 0
M  V30 56 H -2.0888 4.5064 -2.5862 0
M  V30 57 H 1.3439 5.8771 -2.0455 0
M  V30 58 H -0.0378 6.2486 -0.9997 0
M  V30 59 H 0.2291 7.4889 -3.2867 0
M  V30 60 H -0.3448 5.9914 -4.0471 0
M  V30 61 H -2.0264 7.4285 -3.6265 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 6 8
M  V30 31 1 10 14
M  V30 32 1 12 15
M  V30 33 1 26 27
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 26 55
M  V30 59 1 26 56
M  V30 60 1 28 57
M  V30 61 1 28 58
M  V30 62 1 29 59
M  V30 63 1 29 60
M  V30 64 1 30 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01038

>  <SMILES>
CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

$$$$
DB01184
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9476 -2.5767 -8.3927 0
M  V30 2 C 3.4013 -2.0814 -6.8361 0
M  V30 3 C 3.2467 -0.7211 -6.5659 0
M  V30 4 C 3.1194 -3.0613 -5.8617 0
M  V30 5 C 2.8076 -0.3943 -5.3034 0
M  V30 6 C 2.673 -2.6979 -4.5839 0
M  V30 7 N 2.5634 0.8625 -4.7668 0
M  V30 8 C 2.5245 -1.3514 -4.3259 0
M  V30 9 C 2.119 0.7196 -3.444 0
M  V30 10 N 2.1048 -0.6684 -3.1715 0
M  V30 11 O 1.8118 1.6383 -2.7037 0
M  V30 12 C 1.6774 -1.2849 -1.9261 0
M  V30 13 C 0.1843 -1.0588 -1.6647 0
M  V30 14 C 2.5195 -0.8166 -0.7334 0
M  V30 15 C -0.2281 -1.6621 -0.3215 0
M  V30 16 C 2.0071 -1.4358 0.5666 0
M  V30 17 N 0.5769 -1.1979 0.8186 0
M  V30 18 C 0.3178 0.2037 1.1954 0
M  V30 19 C -1.0684 0.3999 1.8202 0
M  V30 20 C -1.2363 1.8332 2.3262 0
M  V30 21 N -2.5286 2.0444 2.9282 0
M  V30 22 C -3.664 2.5478 2.2617 0
M  V30 23 C -2.8855 1.7242 4.2455 0
M  V30 24 O -3.7526 2.9125 1.1016 0
M  V30 25 N -4.709 2.5471 3.1997 0
M  V30 26 C -4.2346 2.0432 4.4049 0
M  V30 27 C -2.1452 1.1919 5.2783 0
M  V30 28 C -4.9059 1.8514 5.5902 0
M  V30 29 C -2.8049 0.9868 6.496 0
M  V30 30 C -4.1697 1.3135 6.6503 0
M  V30 31 H 3.4599 0.0354 -7.3103 0
M  V30 32 H 3.2485 -4.1147 -6.1017 0
M  V30 33 H 2.459 -3.4594 -3.8444 0
M  V30 34 H 2.6643 1.7549 -5.2223 0
M  V30 35 H 1.8304 -2.3671 -2.0157 0
M  V30 36 H -0.4035 -1.5217 -2.4669 0
M  V30 37 H -0.0612 0.009 -1.687 0
M  V30 38 H 2.5124 0.2755 -0.6479 0
M  V30 39 H 3.5672 -1.1034 -0.8867 0
M  V30 40 H -0.1307 -2.7544 -0.3827 0
M  V30 41 H -1.2956 -1.4889 -0.151 0
M  V30 42 H 2.6076 -1.0753 1.4108 0
M  V30 43 H 2.1765 -2.5202 0.5366 0
M  V30 44 H 0.4452 0.8871 0.3482 0
M  V30 45 H 1.0561 0.5043 1.9506 0
M  V30 46 H -1.8595 0.1896 1.0919 0
M  V30 47 H -1.2041 -0.3054 2.6494 0
M  V30 48 H -1.137 2.5267 1.4827 0
M  V30 49 H -0.4591 2.0906 3.0545 0
M  V30 50 H -5.6433 2.8573 2.9921 0
M  V30 51 H -1.099 0.9372 5.1642 0
M  V30 52 H -5.9535 2.1014 5.7031 0
M  V30 53 H -2.2584 0.5676 7.3385 0
M  V30 54 H -4.6541 1.1415 7.6095 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 6 8
M  V30 31 1 9 10
M  V30 32 1 16 17
M  V30 33 1 25 26
M  V30 34 1 29 30
M  V30 35 1 3 31
M  V30 36 1 4 32
M  V30 37 1 6 33
M  V30 38 1 7 34
M  V30 39 1 12 35
M  V30 40 1 13 36
M  V30 41 1 13 37
M  V30 42 1 14 38
M  V30 43 1 14 39
M  V30 44 1 15 40
M  V30 45 1 15 41
M  V30 46 1 16 42
M  V30 47 1 16 43
M  V30 48 1 18 44
M  V30 49 1 18 45
M  V30 50 1 19 46
M  V30 51 1 19 47
M  V30 52 1 20 48
M  V30 53 1 20 49
M  V30 54 1 25 50
M  V30 55 1 27 51
M  V30 56 1 28 52
M  V30 57 1 29 53
M  V30 58 1 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01184

>  <SMILES>
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2

$$$$
DB01267
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.1727 7.7416 -5.3982 0
M  V30 2 C -1.8121 6.9705 -4.3632 0
M  V30 3 C -0.7977 6.0331 -4.5435 0
M  V30 4 C -2.4662 7.1339 -3.142 0
M  V30 5 C -0.4808 5.2716 -3.4242 0
M  V30 6 C -2.1193 6.3474 -2.0341 0
M  V30 7 O 0.4654 4.3001 -3.3583 0
M  V30 8 C -1.0964 5.3941 -2.19 0
M  V30 9 N 0.4911 3.7629 -2.084 0
M  V30 10 C -0.443 4.4209 -1.3828 0
M  V30 11 C -0.7164 4.1049 0.0643 0
M  V30 12 C 0.5322 3.7542 0.8841 0
M  V30 13 C -1.7905 3.0234 0.2268 0
M  V30 14 C 0.9747 2.2979 0.7251 0
M  V30 15 C -1.2354 1.6091 0.053 0
M  V30 16 N -0.1329 1.3645 0.9984 0
M  V30 17 C 0.3594 -0.0265 0.8962 0
M  V30 18 C -0.6168 -1.0523 1.4982 0
M  V30 19 C -0.0125 -2.4347 1.5414 0
M  V30 20 C -0.0756 -3.213 0.2721 0
M  V30 21 C 0.5353 -3.0363 2.6148 0
M  V30 22 O -0.5937 -2.7254 -0.73 0
M  V30 23 N 0.473 -4.4731 0.3162 0
M  V30 24 N 1.0369 -4.3152 2.5996 0
M  V30 25 C 0.6873 -2.3568 3.9528 0
M  V30 26 C 1.0018 -4.9682 1.4843 0
M  V30 27 C 0.4044 -5.3408 -0.8496 0
M  V30 28 C 1.5577 -6.3924 1.4259 0 CFG=1
M  V30 29 C 1.729 -6.054 -1.1037 0
M  V30 30 O 0.4944 -7.3374 1.4087 0
M  V30 31 C 2.4108 -6.5615 0.1729 0
M  V30 32 H -0.293 5.9072 -5.4915 0
M  V30 33 H -3.2516 7.8806 -3.058 0
M  V30 34 H -2.6314 6.4764 -1.0852 0
M  V30 35 H -1.1212 5.0301 0.5 0
M  V30 36 H 0.3066 3.927 1.9456 0
M  V30 37 H 1.3649 4.4229 0.6335 0
M  V30 38 H -2.2228 3.1063 1.2335 0
M  V30 39 H -2.6161 3.1818 -0.4779 0
M  V30 40 H 1.7851 2.1228 1.4441 0
M  V30 41 H 1.3977 2.124 -0.2709 0
M  V30 42 H -0.9147 1.4475 -0.9837 0
M  V30 43 H -2.0624 0.917 0.2435 0
M  V30 44 H 1.3006 -0.1063 1.4572 0
M  V30 45 H 0.5953 -0.2787 -0.1459 0
M  V30 46 H -0.9187 -0.7298 2.5015 0
M  V30 47 H -1.5503 -1.0883 0.9244 0
M  V30 48 H 1.6562 -2.6094 4.3988 0
M  V30 49 H 0.6538 -1.2661 3.8884 0
M  V30 50 H -0.0997 -2.692 4.6359 0
M  V30 51 H -0.3877 -6.0757 -0.6629 0
M  V30 52 H 0.1102 -4.7802 -1.7433 0
M  V30 53 H 2.1657 -6.5887 2.3159 0
M  V30 54 H 1.5667 -6.8846 -1.8006 0
M  V30 55 H 2.4168 -5.3637 -1.6089 0
M  V30 56 H 0.0221 -7.2291 2.255 0
M  V30 57 H 2.6797 -7.6159 0.038 0
M  V30 58 H 3.3492 -6.0077 0.3041 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 6 8
M  V30 32 2 9 10
M  V30 33 1 15 16
M  V30 34 2 24 26
M  V30 35 1 29 31
M  V30 36 1 3 32
M  V30 37 1 4 33
M  V30 38 1 6 34
M  V30 39 1 11 35
M  V30 40 1 12 36
M  V30 41 1 12 37
M  V30 42 1 13 38
M  V30 43 1 13 39
M  V30 44 1 14 40
M  V30 45 1 14 41
M  V30 46 1 15 42
M  V30 47 1 15 43
M  V30 48 1 17 44
M  V30 49 1 17 45
M  V30 50 1 18 46
M  V30 51 1 18 47
M  V30 52 1 25 48
M  V30 53 1 25 49
M  V30 54 1 25 50
M  V30 55 1 27 51
M  V30 56 1 27 52
M  V30 57 1 28 53
M  V30 58 1 29 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 31 57
M  V30 62 1 31 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01267

>  <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1

$$$$
DB01331
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.5752 -1.891 -0.8218 0
M  V30 2 C -0.016 -0.3569 -1.5846 0 CFG=1
M  V30 3 C -0.9993 -2.7678 -1.0635 0
M  V30 4 N -1.1655 0.1207 -0.8571 0
M  V30 5 C 0.7051 1.0097 -1.2253 0 CFG=2
M  V30 6 C -2.2335 -1.9759 -0.68 0
M  V30 7 C -2.258 -0.6282 -0.5647 0
M  V30 8 C -0.7587 1.3956 -0.6716 0
M  V30 9 O 1.1156 1.7717 -2.401 0
M  V30 10 N 1.8217 0.9261 -0.244 0
M  V30 11 C -3.4427 -2.8548 -0.4447 0
M  V30 12 C -3.474 0.079 -0.0798 0
M  V30 13 O -1.3169 2.3787 -0.2399 0
M  V30 14 C 1.1199 3.1878 -2.2549 0
M  V30 15 C 1.6695 0.8013 1.119 0
M  V30 16 O -3.2559 -3.5393 0.7947 0
M  V30 17 O -4.1223 -0.1792 0.9171 0
M  V30 18 O -3.8497 1.0353 -0.9488 0
M  V30 19 O 0.5759 0.6909 1.6654 0
M  V30 20 C 2.9642 0.7053 1.9124 0
M  V30 21 C -4.2327 -4.4282 1.0735 0
M  V30 22 C 3.949 1.7692 1.5215 0
M  V30 23 O -5.1712 -4.7215 0.3513 0
M  V30 24 N -4.0234 -4.9742 2.2906 0
M  V30 25 S 3.6357 3.4157 1.882 0
M  V30 26 C 5.1647 1.6134 0.8836 0
M  V30 27 C 5.1026 3.918 1.1639 0
M  V30 28 C 5.8274 2.8565 0.6713 0
M  V30 29 H -0.2164 -0.4609 -2.6588 0
M  V30 30 H -0.933 -3.6789 -0.46 0
M  V30 31 H -1.0758 -3.0735 -2.1127 0
M  V30 32 H 2.7605 1.0039 -0.6118 0
M  V30 33 H -4.3814 -2.2924 -0.4208 0
M  V30 34 H -3.5177 -3.579 -1.2666 0
M  V30 35 H 1.6752 3.6169 -3.0929 0
M  V30 36 H 1.6081 3.4842 -1.3222 0
M  V30 37 H 0.0963 3.5698 -2.2841 0
M  V30 38 H -4.5855 1.4915 -0.4914 0
M  V30 39 H 3.3883 -0.2907 1.7409 0
M  V30 40 H 2.7309 0.7859 2.9805 0
M  V30 41 H -4.6815 -5.6492 2.6482 0
M  V30 42 H -3.2449 -4.6643 2.8516 0
M  V30 43 H 5.5662 0.6524 0.5833 0
M  V30 44 H 5.3664 4.9668 1.1454 0
M  V30 45 H 6.791 2.9672 0.1889 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 5 8
M  V30 29 2 6 7
M  V30 30 2 27 28
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 14 37
M  V30 40 1 18 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 26 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01331

>  <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O

$$$$
DB01416
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.6415 0.2461 0.4101 0
M  V30 2 C -0.7873 1.7445 0.9558 0 CFG=1
M  V30 3 C -2.3238 -0.0992 2.0682 0
M  V30 4 N 0.1716 1.3613 1.9666 0
M  V30 5 C 0.4258 2.2718 0.1301 0 CFG=1
M  V30 6 C -1.2907 -0.0433 3.1791 0
M  V30 7 C -0.1203 0.626 3.0681 0
M  V30 8 C 1.2371 1.9983 1.4451 0
M  V30 9 N 0.8587 1.494 -1.0557 0
M  V30 10 C -1.6868 -0.833 4.4044 0
M  V30 11 C 0.9146 0.531 4.1267 0
M  V30 12 O 2.3587 2.196 1.8453 0
M  V30 13 C 0.2331 1.6351 -2.2758 0
M  V30 14 O -1.7799 -2.2059 4.035 0
M  V30 15 O 0.8218 0.9767 5.2564 0
M  V30 16 O 1.9894 -0.1493 3.6974 0
M  V30 17 O -0.692 2.404 -2.4954 0
M  V30 18 C 0.7474 0.6966 -3.3656 0
M  V30 19 C -2.1219 -3.0274 5.1438 0
M  V30 20 N 1.9916 0.7067 -3.7583 0
M  V30 21 C -0.1566 -0.2796 -3.9773 0
M  V30 22 O 2.7485 1.6952 -3.112 0
M  V30 23 N 0.3011 -1.2067 -4.9173 0
M  V30 24 C -1.5069 -0.3993 -3.6957 0
M  V30 25 C 4.0599 1.6866 -3.6663 0
M  V30 26 C -0.6722 -1.9802 -5.3224 0
M  V30 27 S -2.2003 -1.6691 -4.6127 0
M  V30 28 N -0.5053 -2.9513 -6.224 0
M  V30 29 H -1.458 2.5462 1.2898 0
M  V30 30 H -2.7727 -1.0951 2.0044 0
M  V30 31 H -3.1293 0.612 2.2811 0
M  V30 32 H 0.3669 3.3426 -0.1006 0
M  V30 33 H 1.6637 0.8742 -1.0144 0
M  V30 34 H -0.9801 -0.7341 5.2319 0
M  V30 35 H -2.6633 -0.4814 4.7597 0
M  V30 36 H 2.6354 -0.0861 4.4293 0
M  V30 37 H -2.1926 -4.0615 4.7968 0
M  V30 38 H -3.0906 -2.7298 5.5567 0
M  V30 39 H -1.3487 -2.9701 5.9159 0
M  V30 40 H -2.1164 0.1817 -3.0175 0
M  V30 41 H 4.02 1.9133 -4.736 0
M  V30 42 H 4.5333 0.7138 -3.5028 0
M  V30 43 H 4.6517 2.4561 -3.1639 0
M  V30 44 H -1.2645 -3.5416 -6.5321 0
M  V30 45 H 0.4107 -3.1044 -6.6248 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 5 8
M  V30 29 2 6 7
M  V30 30 1 26 27
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 5 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 16 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 24 40
M  V30 43 1 25 41
M  V30 44 1 25 42
M  V30 45 1 25 43
M  V30 46 1 28 44
M  V30 47 1 28 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01416

>  <SMILES>
[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

$$$$
DB01029
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.2843 1.4409 -1.0404 0
M  V30 2 C -2.3242 1.1074 -1.7174 0
M  V30 3 N -1.5813 -0.0312 -1.6031 0
M  V30 4 C -1.7108 1.8866 -2.8648 0
M  V30 5 C -0.6262 -0.0155 -2.5514 0
M  V30 6 C -1.8551 -1.0461 -0.5996 0
M  V30 7 N -0.5985 1.0214 -3.3323 0
M  V30 8 C -1.1689 3.2487 -2.4214 0
M  V30 9 C -2.703 2.1468 -4.0015 0
M  V30 10 C 0.3621 -1.1511 -2.677 0
M  V30 11 C -0.9787 -0.8975 0.6227 0
M  V30 12 C -2.1114 4.2629 -3.0577 0
M  V30 13 C -2.4938 3.6099 -4.3746 0
M  V30 14 C 1.2746 -1.0345 -3.8964 0
M  V30 15 C -2.0E-4 -1.8539 0.9243 0
M  V30 16 C -1.1394 0.1965 1.4838 0
M  V30 17 C 2.2421 -2.2146 -3.9798 0
M  V30 18 C 0.8052 -1.7137 2.0582 0
M  V30 19 C -0.3352 0.3332 2.6184 0
M  V30 20 C 3.1541 -2.1026 -5.191 0
M  V30 21 C 0.6448 -0.6218 2.9227 0
M  V30 22 C 1.4943 -0.4732 4.1144 0
M  V30 23 C 1.0526 -0.752 5.4289 0
M  V30 24 C 2.8072 0.0106 3.9324 0
M  V30 25 C -0.2756 -1.286 5.7197 0
M  V30 26 C 1.926 -0.5178 6.5106 0
M  V30 27 C 3.6612 0.2249 5.0148 0
M  V30 28 N -0.9445 -2.1653 4.8983 0
M  V30 29 N -0.9646 -1.0218 6.8475 0
M  V30 30 C 3.2191 -0.0354 6.3054 0
M  V30 31 N -2.0947 -2.4514 5.4909 0
M  V30 32 N -2.0676 -1.7506 6.6273 0
M  V30 33 H -2.9055 -0.9848 -0.2899 0
M  V30 34 H -1.711 -2.0337 -1.0501 0
M  V30 35 H -1.137 3.3717 -1.3335 0
M  V30 36 H -0.1523 3.4096 -2.8013 0
M  V30 37 H -2.5472 1.4961 -4.8686 0
M  V30 38 H -3.7372 2.0034 -3.6657 0
M  V30 39 H -0.1938 -2.0941 -2.7205 0
M  V30 40 H 0.9693 -1.1695 -1.7656 0
M  V30 41 H -2.9998 4.3997 -2.4297 0
M  V30 42 H -1.6372 5.2385 -3.1978 0
M  V30 43 H -3.3884 4.0567 -4.8178 0
M  V30 44 H -1.6723 3.7013 -5.0951 0
M  V30 45 H 1.8429 -0.0973 -3.8466 0
M  V30 46 H 0.6678 -0.99 -4.8094 0
M  V30 47 H 0.143 -2.7226 0.2857 0
M  V30 48 H -1.9006 0.9493 1.2841 0
M  V30 49 H 2.8543 -2.2591 -3.0715 0
M  V30 50 H 1.6799 -3.1538 -4.0387 0
M  V30 51 H 1.5525 -2.4741 2.2763 0
M  V30 52 H -0.4826 1.1919 3.2708 0
M  V30 53 H 3.8374 -2.9566 -5.2312 0
M  V30 54 H 2.5737 -2.0877 -6.119 0
M  V30 55 H 3.7549 -1.1885 -5.1465 0
M  V30 56 H 3.165 0.2373 2.9288 0
M  V30 57 H 1.5986 -0.7205 7.5295 0
M  V30 58 H 4.6666 0.6027 4.8473 0
M  V30 59 H 3.8768 0.1349 7.154 0
M  V30 60 H -2.84 -1.7765 7.2869 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 29 32
M  V30 32 2 5 7
M  V30 33 1 12 13
M  V30 34 1 19 21
M  V30 35 1 27 30
M  V30 36 1 31 32
M  V30 37 1 6 33
M  V30 38 1 6 34
M  V30 39 1 8 35
M  V30 40 1 8 36
M  V30 41 1 9 37
M  V30 42 1 9 38
M  V30 43 1 10 39
M  V30 44 1 10 40
M  V30 45 1 12 41
M  V30 46 1 12 42
M  V30 47 1 13 43
M  V30 48 1 13 44
M  V30 49 1 14 45
M  V30 50 1 14 46
M  V30 51 1 15 47
M  V30 52 1 16 48
M  V30 53 1 17 49
M  V30 54 1 17 50
M  V30 55 1 18 51
M  V30 56 1 19 52
M  V30 57 1 20 53
M  V30 58 1 20 54
M  V30 59 1 20 55
M  V30 60 1 24 56
M  V30 61 1 26 57
M  V30 62 1 27 58
M  V30 63 1 30 59
M  V30 64 1 32 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01029

>  <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

$$$$
DB01128
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4815 3.1296 0.1645 0
M  V30 2 O -2.4446 2.0491 0.0174 0
M  V30 3 O -1.918 4.5096 0.0689 0
M  V30 4 C -0.2334 2.9217 -1.0792 0
M  V30 5 C -0.7032 2.917 1.7474 0
M  V30 6 C 0.799 3.8625 -1.1736 0
M  V30 7 C -0.3171 1.8545 -1.9819 0
M  V30 8 C -0.6862 1.4648 2.2315 0 CFG=1
M  V30 9 C 1.7755 3.7089 -2.1582 0
M  V30 10 C 0.6641 1.7095 -2.9628 0
M  V30 11 O -2.0105 0.9466 2.422 0
M  V30 12 C 0.1471 0.5742 1.2879 0
M  V30 13 C -0.0174 1.398 3.6105 0
M  V30 14 C 1.7022 2.6333 -3.0389 0
M  V30 15 O 1.1734 0.9954 0.7667 0
M  V30 16 N -0.384 -0.6961 1.1688 0
M  V30 17 F 2.642 2.49 -3.982 0
M  V30 18 C 0.0891 -1.7594 0.3816 0
M  V30 19 C -0.5888 -2.9806 0.4805 0
M  V30 20 C 1.1726 -1.6591 -0.4892 0
M  V30 21 C -0.1937 -4.1033 -0.2758 0
M  V30 22 C 1.5771 -2.763 -1.2474 0
M  V30 23 C 0.9018 -3.9852 -1.1464 0
M  V30 24 C -0.9433 -5.4064 -0.1444 0
M  V30 25 C 1.3544 -5.0906 -1.9447 0
M  V30 26 F -1.9752 -5.3424 0.7434 0
M  V30 27 F -1.4934 -5.8111 -1.3193 0
M  V30 28 F -0.1503 -6.4225 0.2856 0
M  V30 29 N 1.721 -5.9806 -2.5911 0
M  V30 30 H -1.3052 3.52 2.4389 0
M  V30 31 H 0.2945 3.3637 1.6992 0
M  V30 32 H 0.8463 4.7143 -0.4993 0
M  V30 33 H -1.1307 1.1348 -1.9304 0
M  V30 34 H 2.5897 4.4213 -2.2503 0
M  V30 35 H 0.6258 0.8866 -3.6697 0
M  V30 36 H -2.523 1.1059 1.5963 0
M  V30 37 H 1.015 1.7623 3.5798 0
M  V30 38 H 0.0 0.3687 3.9882 0
M  V30 39 H -0.575 1.9906 4.3449 0
M  V30 40 H -1.2208 -0.8565 1.7281 0
M  V30 41 H -1.4397 -3.0724 1.1562 0
M  V30 42 H 1.7301 -0.7341 -0.6074 0
M  V30 43 H 2.4291 -2.6558 -1.9186 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 3 25 29
M  V30 29 1 10 14
M  V30 30 1 22 23
M  V30 31 1 5 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 7 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 13 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 16 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01128

>  <SMILES>
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

$$$$
DB01222
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4677 0.726 -1.7754 0
M  V30 2 C -5.5217 0.8198 -1.0038 0
M  V30 3 C -5.0363 -0.3444 -0.2365 0
M  V30 4 C -4.8143 2.0989 -0.8103 0
M  V30 5 C -3.9972 -0.2521 0.6122 0
M  V30 6 C -3.7801 2.1933 0.0355 0
M  V30 7 C -3.2232 1.0489 0.8766 0 CFG=2
M  V30 8 C -3.489 -1.4754 1.3305 0
M  V30 9 C -1.7165 0.7759 0.4969 0 CFG=1
M  V30 10 C -3.4443 1.4503 2.3522 0
M  V30 11 C -2.029 -1.7252 0.973 0
M  V30 12 C -0.7553 1.9972 0.6103 0 CFG=1
M  V30 13 C -1.1434 -0.4909 1.2239 0 CFG=1
M  V30 14 O -0.8015 2.5648 1.9112 0
M  V30 15 C 0.7103 1.6636 0.2518 0
M  V30 16 C 0.283 -0.7408 0.715 0 CFG=1
M  V30 17 C 1.2577 0.4281 0.9962 0 CFG=1
M  V30 18 C 1.0447 -1.9673 1.215 0
M  V30 19 C 2.5733 -0.1846 0.4277 0 CFG=1
M  V30 20 C 1.4297 0.7301 2.509 0
M  V30 21 C 2.5131 -1.6615 0.8519 0 CFG=2
M  V30 22 O 2.5431 -0.2294 -1.0014 0
M  V30 23 C 3.8561 0.5139 0.8977 0
M  V30 24 O 2.8986 -2.4261 -0.2892 0
M  V30 25 C 3.0424 -1.5144 -1.372 0 CFG=1
M  V30 26 O 4.465 0.1823 1.9196 0
M  V30 27 C 4.3668 1.6717 0.0485 0
M  V30 28 C 2.2909 -2.0459 -2.588 0
M  V30 29 O 5.3139 2.4579 0.7581 0
M  V30 30 C 2.4417 -1.139 -3.809 0
M  V30 31 C 1.711 -1.7066 -5.0155 0
M  V30 32 H -5.5646 -1.2727 -0.4211 0
M  V30 33 H -5.1865 2.9457 -1.3738 0
M  V30 34 H -3.3207 3.1712 0.163 0
M  V30 35 H -4.0756 -2.3644 1.069 0
M  V30 36 H -3.5976 -1.3459 2.4133 0
M  V30 37 H -1.7166 0.5246 -0.5777 0
M  V30 38 H -2.9012 0.8064 3.0502 0
M  V30 39 H -4.5071 1.3911 2.6221 0
M  V30 40 H -3.1377 2.4823 2.5542 0
M  V30 41 H -1.9609 -2.0225 -0.0819 0
M  V30 42 H -1.6641 -2.5742 1.563 0
M  V30 43 H -1.0871 2.7781 -0.083 0
M  V30 44 H -1.1242 -0.318 2.3046 0
M  V30 45 H -0.2596 3.3735 1.9074 0
M  V30 46 H 1.3441 2.5313 0.4688 0
M  V30 47 H 0.7573 1.4991 -0.8316 0
M  V30 48 H 0.1922 -0.8661 -0.376 0
M  V30 49 H 0.9344 -2.0667 2.3006 0
M  V30 50 H 0.6846 -2.8894 0.7478 0
M  V30 51 H 1.9401 -0.0792 3.0413 0
M  V30 52 H 2.0268 1.6376 2.6549 0
M  V30 53 H 0.4834 0.8829 3.0304 0
M  V30 54 H 3.165 -1.9338 1.6874 0
M  V30 55 H 4.1113 -1.4188 -1.5954 0
M  V30 56 H 4.8491 1.2696 -0.8463 0
M  V30 57 H 3.541 2.3235 -0.2401 0
M  V30 58 H 1.2258 -2.1427 -2.3412 0
M  V30 59 H 2.6448 -3.0579 -2.8196 0
M  V30 60 H 5.7668 1.8501 1.377 0
M  V30 61 H 2.045 -0.1409 -3.5906 0
M  V30 62 H 3.5032 -1.0205 -4.0544 0
M  V30 63 H 1.8319 -1.0439 -5.878 0
M  V30 64 H 2.1056 -2.6912 -5.2857 0
M  V30 65 H 0.6401 -1.8088 -4.813 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 6 7
M  V30 32 1 11 13
M  V30 33 1 16 17
M  V30 34 1 19 21
M  V30 35 1 24 25
M  V30 36 1 3 32
M  V30 37 1 4 33
M  V30 38 1 6 34
M  V30 39 1 8 35
M  V30 40 1 8 36
M  V30 41 1 9 37
M  V30 42 1 10 38
M  V30 43 1 10 39
M  V30 44 1 10 40
M  V30 45 1 11 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 13 44
M  V30 49 1 14 45
M  V30 50 1 15 46
M  V30 51 1 15 47
M  V30 52 1 16 48
M  V30 53 1 18 49
M  V30 54 1 18 50
M  V30 55 1 20 51
M  V30 56 1 20 52
M  V30 57 1 20 53
M  V30 58 1 21 54
M  V30 59 1 25 55
M  V30 60 1 27 56
M  V30 61 1 27 57
M  V30 62 1 28 58
M  V30 63 1 28 59
M  V30 64 1 29 60
M  V30 65 1 30 61
M  V30 66 1 30 62
M  V30 67 1 31 63
M  V30 68 1 31 64
M  V30 69 1 31 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 9 12 13 16 17 19 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01222

>  <SMILES>
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01147
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.2289 3.386 -1.3203 0
M  V30 2 C -2.5751 2.248 -0.0656 0
M  V30 3 C -2.9109 0.9113 -0.3312 0
M  V30 4 C -2.5108 2.7065 1.2545 0
M  V30 5 C -2.9883 0.3717 -1.6836 0
M  V30 6 C -3.1951 0.0532 0.7448 0
M  V30 7 C -2.7849 1.8413 2.3145 0
M  V30 8 N -4.1718 -0.0629 -2.1449 0
M  V30 9 C -1.963 0.1989 -2.6655 0
M  V30 10 C -3.129 0.516 2.0601 0
M  V30 11 O -3.9561 -0.4658 -3.4421 0
M  V30 12 C -2.6479 -0.3043 -3.7559 0
M  V30 13 C -0.5358 0.4574 -2.6598 0
M  V30 14 C -2.2533 -0.6991 -5.1235 0
M  V30 15 O 0.1109 0.5639 -3.698 0
M  V30 16 N 0.0701 0.541 -1.4272 0
M  V30 17 C 1.5441 0.7231 -1.3021 0 CFG=2
M  V30 18 C 2.3664 -0.5943 -1.1471 0
M  V30 19 C 2.0834 1.044 0.1195 0 CFG=2
M  V30 20 O 2.4489 -1.6701 -1.6896 0
M  V30 21 N 2.8862 -0.1676 0.0319 0
M  V30 22 S 0.9404 0.7256 1.5289 0
M  V30 23 C 3.0731 -0.9783 1.2187 0 CFG=2
M  V30 24 C 1.7473 -0.8873 2.0096 0
M  V30 25 C 4.2837 -0.4372 1.972 0
M  V30 26 C 1.9043 -0.9143 3.5338 0
M  V30 27 C 0.7848 -2.0125 1.5917 0
M  V30 28 O 4.6454 0.7261 2.0538 0
M  V30 29 O 4.9592 -1.4036 2.6295 0
M  V30 30 H -2.2494 3.741 1.4656 0
M  V30 31 H -3.4796 -0.9819 0.5604 0
M  V30 32 H -2.734 2.2039 3.3387 0
M  V30 33 H -3.3528 -0.1562 2.8853 0
M  V30 34 H -3.0886 -1.1579 -5.6621 0
M  V30 35 H -1.9237 0.1748 -5.6935 0
M  V30 36 H -1.4346 -1.4245 -5.0938 0
M  V30 37 H -0.4694 0.387 -0.5842 0
M  V30 38 H 1.9459 1.3907 -2.0733 0
M  V30 39 H 2.6796 1.9569 0.2031 0
M  V30 40 H 3.2911 -2.0065 0.9058 0
M  V30 41 H 2.4014 -1.8367 3.8551 0
M  V30 42 H 0.9313 -0.8809 4.039 0
M  V30 43 H 2.4929 -0.0695 3.9086 0
M  V30 44 H -0.1777 -1.9364 2.1117 0
M  V30 45 H 0.58 -2.013 0.5161 0
M  V30 46 H 1.2103 -2.9917 1.841 0
M  V30 47 H 5.7089 -0.931 3.0518 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 7 10
M  V30 30 1 11 12
M  V30 31 1 19 21
M  V30 32 1 23 24
M  V30 33 1 4 30
M  V30 34 1 6 31
M  V30 35 1 7 32
M  V30 36 1 10 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 14 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 19 39
M  V30 43 1 23 40
M  V30 44 1 26 41
M  V30 45 1 26 42
M  V30 46 1 26 43
M  V30 47 1 27 44
M  V30 48 1 27 45
M  V30 49 1 27 46
M  V30 50 1 29 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 17 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01147

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O

$$$$
DB01153
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.2737 0.0836 -0.5021 0
M  V30 2 C -2.9717 -0.7352 -1.2896 0
M  V30 3 C -1.6424 -0.2879 -1.1807 0
M  V30 4 C -3.2912 -1.8591 -2.0569 0
M  V30 5 C -0.6475 -0.9882 -1.891 0
M  V30 6 C -1.2703 0.9392 -0.3586 0 CFG=1
M  V30 7 C -2.2859 -2.543 -2.7334 0
M  V30 8 C -0.966 -2.111 -2.6571 0
M  V30 9 O 0.0719 0.7928 0.1339 0
M  V30 10 C -1.3243 2.1973 -1.2392 0
M  V30 11 Cl -2.678 -3.9273 -3.6751 0
M  V30 12 C 0.1195 0.2299 1.4456 0
M  V30 13 N -1.3223 3.4078 -0.4363 0
M  V30 14 C 1.532 -0.1226 1.797 0
M  V30 15 C -2.4286 4.0539 0.0353 0
M  V30 16 C -0.2234 4.1023 -0.0168 0
M  V30 17 C 2.1615 -1.4001 1.5253 0
M  V30 18 C 2.4056 0.7512 2.4106 0
M  V30 19 N -2.0979 5.1087 0.7452 0
M  V30 20 C -0.7276 5.1517 0.715 0
M  V30 21 C 3.4947 -1.4318 1.9617 0
M  V30 22 C 1.6395 -2.5669 0.9053 0
M  V30 23 S 3.9395 0.074 2.6788 0
M  V30 24 C 4.288 -2.5887 1.7912 0
M  V30 25 C 2.4251 -3.7091 0.737 0
M  V30 26 Cl 5.93 -2.6575 2.3185 0
M  V30 27 C 3.7388 -3.7179 1.1778 0
M  V30 28 H -4.3216 -2.1981 -2.1305 0
M  V30 29 H 0.3926 -0.6641 -1.8468 0
M  V30 30 H -1.9455 1.0521 0.4981 0
M  V30 31 H -0.1799 -2.6397 -3.1911 0
M  V30 32 H -2.2323 2.2291 -1.8531 0
M  V30 33 H -0.4596 2.2558 -1.9113 0
M  V30 34 H -0.516 -0.6614 1.5017 0
M  V30 35 H -0.2728 0.9647 2.1592 0
M  V30 36 H -3.4399 3.7195 -0.1589 0
M  V30 37 H 0.7872 3.8014 -0.2558 0
M  V30 38 H 2.2096 1.7712 2.7145 0
M  V30 39 H -0.1781 5.9341 1.2223 0
M  V30 40 H 0.6111 -2.5811 0.5514 0
M  V30 41 H 2.0041 -4.5912 0.2605 0
M  V30 42 H 4.3434 -4.6117 1.0434 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 1 7 8
M  V30 28 1 19 20
M  V30 29 1 21 23
M  V30 30 1 25 27
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 12 34
M  V30 38 1 12 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 22 40
M  V30 44 1 25 41
M  V30 45 1 27 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01153

>  <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl

$$$$
DB01682
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0665 1.559 2.0517 0
M  V30 2 C -0.61 1.4574 1.6847 0
M  V30 3 C 1.4644 0.4835 0.7884 0
M  V30 4 C -0.8113 0.5742 0.6335 0
M  V30 5 C -1.5941 2.3039 2.4506 0
M  V30 6 N 0.383 -0.0125 0.21 0 CHG=1
M  V30 7 C -2.0863 0.2712 -0.0659 0
M  V30 8 C -1.793 3.69 1.8307 0
M  V30 9 C 0.5148 -0.9852 -0.8931 0
M  V30 10 O -2.5934 3.5778 0.6656 0
M  V30 11 C 1.1374 -2.2712 -0.4058 0
M  V30 12 P -1.99 4.1534 -0.7179 0 CFG=1
M  V30 13 C 2.4968 -2.5157 -0.5566 0
M  V30 14 C 0.4245 -3.2708 0.2467 0
M  V30 15 O -1.6908 5.6157 -0.7135 0
M  V30 16 O -0.7591 3.1722 -0.9366 0
M  V30 17 O -3.0817 3.6471 -1.7764 0
M  V30 18 N 3.1035 -3.6019 -0.0648 0
M  V30 19 N 3.3601 -1.6191 -1.1557 0
M  V30 20 N 1.0166 -4.3824 0.7304 0
M  V30 21 C -1.0514 -3.1991 0.4948 0
M  V30 22 P -0.2251 2.7647 -2.3804 0 CFG=2
M  V30 23 C 2.3405 -4.5048 0.564 0
M  V30 24 O 0.2382 1.3364 -2.3365 0
M  V30 25 O 1.0463 3.729 -2.5007 0
M  V30 26 O -1.2317 3.2528 -3.3828 0 CHG=-1
M  V30 27 C 2.9998 -5.7471 1.0738 0
M  V30 28 H 2.484 0.2353 0.5255 0
M  V30 29 H -2.5544 1.7766 2.502 0
M  V30 30 H -1.2438 2.4223 3.4836 0
M  V30 31 H -2.9087 0.8834 0.3159 0
M  V30 32 H -2.0117 0.4736 -1.1375 0
M  V30 33 H -2.3773 -0.7706 0.0748 0
M  V30 34 H -0.8364 4.1787 1.6139 0
M  V30 35 H -2.3391 4.3267 2.5343 0
M  V30 36 H 1.1464 -0.5641 -1.676 0
M  V30 37 H -0.4488 -1.1963 -1.3634 0
M  V30 38 H -2.6379 3.6151 -2.6749 0
M  V30 39 H 4.3203 -1.9544 -1.1222 0
M  V30 40 H 3.1084 -1.1952 -2.0417 0
M  V30 41 H -1.269 -2.4288 1.2393 0
M  V30 42 H -1.5938 -2.9951 -0.4324 0
M  V30 43 H -1.4266 -4.1513 0.8862 0
M  V30 44 H 0.8107 4.4362 -3.1299 0
M  V30 45 H 4.0364 -5.5435 1.3593 0
M  V30 46 H 2.9923 -6.5144 0.2944 0
M  V30 47 H 2.4717 -6.1306 1.9522 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 4 6
M  V30 28 1 20 23
M  V30 29 1 3 28
M  V30 30 1 5 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 7 33
M  V30 35 1 8 34
M  V30 36 1 8 35
M  V30 37 1 9 36
M  V30 38 1 9 37
M  V30 39 1 17 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 45 1 25 44
M  V30 46 1 27 45
M  V30 47 1 27 46
M  V30 48 1 27 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01682

>  <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(C)N=C(C)N=C1N

$$$$
DB01605
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.7227 1.687 2.1694 0
M  V30 2 C -1.0261 -0.1455 2.1369 0
M  V30 3 C 0.6109 1.6406 0.902 0 CFG=1
M  V30 4 C 0.1867 -0.7795 1.4196 0 CFG=1
M  V30 5 C -2.3201 -0.3851 1.3396 0
M  V30 6 C -1.2419 -0.6264 3.5766 0
M  V30 7 N 0.6953 0.2321 0.5151 0
M  V30 8 C 0.2669 1.9695 -0.5808 0 CFG=1
M  V30 9 C 1.3212 -1.198 2.3569 0
M  V30 10 C 0.286 0.418 -0.7644 0
M  V30 11 N -1.0406 2.6157 -0.7737 0
M  V30 12 O 2.2275 -0.471 2.7438 0
M  V30 13 O 1.1542 -2.4983 2.7254 0
M  V30 14 O -0.0204 -0.3862 -1.6139 0
M  V30 15 C -1.4957 2.5287 -1.9783 0
M  V30 16 C 2.1879 -3.0237 3.561 0
M  V30 17 N -2.6968 3.0314 -2.4187 0
M  V30 18 O 3.3153 -3.4518 2.7962 0
M  V30 19 C -3.569 3.7425 -1.485 0
M  V30 20 C -3.1561 2.7779 -3.7778 0
M  V30 21 C 3.2006 -4.6922 2.2497 0
M  V30 22 C -4.54 4.7274 -2.1351 0
M  V30 23 C -2.8095 3.9598 -4.6788 0
M  V30 24 O 2.2426 -5.4361 2.414 0
M  V30 25 C 4.4287 -5.0271 1.3988 0
M  V30 26 C -3.8778 5.7041 -3.1071 0
M  V30 27 C -3.7549 5.1503 -4.5267 0
M  V30 28 C 4.2719 -6.4356 0.804 0
M  V30 29 C 4.546 -4.0114 0.2542 0
M  V30 30 C 5.6865 -4.9927 2.2768 0
M  V30 31 H 1.5693 2.0408 1.2472 0
M  V30 32 H -0.1076 -1.6532 0.8248 0
M  V30 33 H -3.1833 0.0969 1.8143 0
M  V30 34 H -2.5404 -1.4576 1.2821 0
M  V30 35 H -2.2583 -0.0129 0.3119 0
M  V30 36 H -1.3963 -1.7112 3.6032 0
M  V30 37 H -0.3916 -0.3942 4.2276 0
M  V30 38 H -2.1298 -0.165 4.026 0
M  V30 39 H 1.0762 2.4784 -1.1178 0
M  V30 40 H -0.926 2.0198 -2.7785 0
M  V30 41 H 2.5282 -2.2801 4.2916 0
M  V30 42 H 1.7688 -3.8471 4.1518 0
M  V30 43 H -4.139 3.0088 -0.9023 0
M  V30 44 H -2.9596 4.3092 -0.7693 0
M  V30 45 H -2.664 1.8798 -4.172 0
M  V30 46 H -4.2294 2.5563 -3.8015 0
M  V30 47 H -5.3587 4.1921 -2.6308 0
M  V30 48 H -5.0086 5.3055 -1.328 0
M  V30 49 H -1.7778 4.2866 -4.4985 0
M  V30 50 H -2.8553 3.6277 -5.7233 0
M  V30 51 H -2.8982 6.0235 -2.7324 0
M  V30 52 H -4.5015 6.6055 -3.1598 0
M  V30 53 H -3.4034 5.9544 -5.185 0
M  V30 54 H -4.7506 4.8691 -4.8927 0
M  V30 55 H 3.3774 -6.5036 0.1738 0
M  V30 56 H 5.1365 -6.7057 0.1874 0
M  V30 57 H 4.1741 -7.191 1.5925 0
M  V30 58 H 3.6299 -3.9885 -0.3472 0
M  V30 59 H 4.7112 -2.9955 0.631 0
M  V30 60 H 5.3816 -4.2574 -0.4103 0
M  V30 61 H 5.5896 -5.674 3.1301 0
M  V30 62 H 5.8698 -3.9907 2.6811 0
M  V30 63 H 6.5755 -5.2868 1.7078 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 4 7
M  V30 31 1 8 10
M  V30 32 1 26 27
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 5 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 6 38
M  V30 41 1 8 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 16 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 20 45
M  V30 48 1 20 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 27 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 28 56
M  V30 59 1 28 57
M  V30 60 1 29 58
M  V30 61 1 29 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 65 1 30 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01605

>  <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1

$$$$
DB01324
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.7123 -4.113 -2.2264 0
M  V30 2 C 0.8003 -2.6493 -2.1265 0
M  V30 3 C -0.0469 -2.1865 -3.1334 0
M  V30 4 C 0.947 -1.8984 -0.9472 0
M  V30 5 S -0.2949 -3.0876 -4.629 0
M  V30 6 C -0.7441 -0.9863 -2.9561 0
M  V30 7 C 0.2746 -0.6839 -0.7538 0
M  V30 8 O -0.645 -4.4512 -4.3159 0
M  V30 9 O -1.0916 -2.2845 -5.5289 0
M  V30 10 N 1.2328 -3.1077 -5.3221 0
M  V30 11 C -0.566 -0.2579 -1.7745 0
M  V30 12 N 0.4133 -0.0126 0.4381 0
M  V30 13 S -1.4576 1.2305 -1.5368 0
M  V30 14 C -0.1672 1.2877 0.7398 0 CFG=1
M  V30 15 O -2.8114 1.0209 -2.0048 0
M  V30 16 O -0.6488 2.3183 -2.0451 0
M  V30 17 N -1.521 1.3742 0.157 0
M  V30 18 C -0.2087 1.4402 2.2897 0
M  V30 19 C -2.3015 2.56 0.5768 0
M  V30 20 S 1.4363 1.2078 3.0777 0
M  V30 21 C 0.9224 1.3525 4.8349 0
M  V30 22 C 2.0675 1.2156 5.8293 0
M  V30 23 F 2.6755 0.0138 5.7366 0
M  V30 24 F 2.9997 2.1777 5.6604 0
M  V30 25 F 1.5955 1.3313 7.0939 0
M  V30 26 H 1.6 -2.275 -0.1611 0
M  V30 27 H -1.4253 -0.6149 -3.7209 0
M  V30 28 H 1.209 -2.6368 -6.2274 0
M  V30 29 H 1.582 -4.0665 -5.3646 0
M  V30 30 H 1.1543 -0.3031 1.0724 0
M  V30 31 H 0.4713 2.0822 0.3322 0
M  V30 32 H -0.5583 2.4394 2.5669 0
M  V30 33 H -0.8979 0.7026 2.7168 0
M  V30 34 H -2.6425 2.4328 1.6087 0
M  V30 35 H -3.2067 2.6758 -0.0269 0
M  V30 36 H -1.7053 3.4744 0.5026 0
M  V30 37 H 0.4449 2.3279 4.9717 0
M  V30 38 H 0.1787 0.5756 5.0378 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 7 11
M  V30 26 1 14 17
M  V30 27 1 4 26
M  V30 28 1 6 27
M  V30 29 1 10 28
M  V30 30 1 10 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 21 37
M  V30 39 1 21 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01324

>  <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

$$$$
DB01196
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.2291 -2.9194 1.8644 0
M  V30 2 C 6.3446 -1.4349 2.2958 0
M  V30 3 C 6.5248 -0.3354 1.2462 0
M  V30 4 N 5.8669 -0.6203 -0.0325 0
M  V30 5 C 4.5027 -0.4385 -0.231 0
M  V30 6 C 6.6829 -1.083 -1.1572 0
M  V30 7 O 3.9579 -0.6172 -1.3148 0
M  V30 8 O 3.8547 -0.0254 0.9294 0
M  V30 9 C 7.0778 0.0618 -2.0872 0
M  V30 10 C 2.4686 0.1365 0.831 0
M  V30 11 Cl 8.1707 -0.5147 -3.3669 0
M  V30 12 C 1.6327 -0.9557 0.6225 0
M  V30 13 C 1.9455 1.4033 1.046 0
M  V30 14 C 0.239 -0.7785 0.5884 0
M  V30 15 C 0.5622 1.5873 1.0071 0
M  V30 16 C -0.3122 0.5131 0.7537 0
M  V30 17 C -0.615 -1.9934 0.3153 0
M  V30 18 C -1.827 0.7132 0.7506 0 CFG=2
M  V30 19 C -2.1026 -1.7795 0.5778 0
M  V30 20 C -2.5467 -0.4399 -0.0126 0 CFG=1
M  V30 21 C -2.3057 2.1034 0.2518 0
M  V30 22 C -4.057 -0.2264 0.0876 0 CFG=1
M  V30 23 C -3.839 2.2507 0.2112 0
M  V30 24 C -4.5023 1.1017 -0.5579 0 CFG=2
M  V30 25 C -5.0011 -1.2557 -0.5282 0
M  V30 26 C -6.0253 0.9774 -0.3497 0 CFG=2
M  V30 27 C -4.1646 1.2341 -2.0645 0
M  V30 28 C -6.3314 -0.4958 -0.6859 0
M  V30 29 O -6.7911 1.8778 -1.1259 0
M  V30 30 H 5.2931 -1.7055 2.4259 0
M  V30 31 H 6.7362 -1.0979 3.26 0
M  V30 32 H 7.587 -0.1336 1.0651 0
M  V30 33 H 6.0955 0.5924 1.6427 0
M  V30 34 H 7.5721 -1.5874 -0.7645 0
M  V30 35 H 6.1094 -1.8298 -1.7197 0
M  V30 36 H 7.5997 0.8505 -1.5362 0
M  V30 37 H 6.2015 0.5077 -2.5672 0
M  V30 38 H 2.0607 -1.9441 0.4771 0
M  V30 39 H 2.6013 2.2454 1.2425 0
M  V30 40 H 0.1825 2.5891 1.1867 0
M  V30 41 H -0.475 -2.2719 -0.737 0
M  V30 42 H -0.2691 -2.8354 0.927 0
M  V30 43 H -2.1238 0.6471 1.809 0
M  V30 44 H -2.2981 -1.798 1.6578 0
M  V30 45 H -2.662 -2.6128 0.1385 0
M  V30 46 H -2.2441 -0.4286 -1.0675 0
M  V30 47 H -1.9268 2.8929 0.9113 0
M  V30 48 H -1.8839 2.3069 -0.7396 0
M  V30 49 H -4.3032 -0.1941 1.1624 0
M  V30 50 H -4.2108 2.273 1.2441 0
M  V30 51 H -4.1048 3.2181 -0.2313 0
M  V30 52 H -5.1208 -2.1366 0.1104 0
M  V30 53 H -4.6394 -1.5995 -1.5035 0
M  V30 54 H -6.2799 1.1616 0.7015 0
M  V30 55 H -4.6409 0.4565 -2.6696 0
M  V30 56 H -3.0915 1.1793 -2.2647 0
M  V30 57 H -4.5076 2.2004 -2.4525 0
M  V30 58 H -6.7308 -0.6186 -1.6986 0
M  V30 59 H -7.0886 -0.8876 0.0026 0
M  V30 60 H -6.7415 1.605 -2.0572 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 15 16
M  V30 30 1 19 20
M  V30 31 1 23 24
M  V30 32 1 26 28
M  V30 33 1 2 30
M  V30 34 1 2 31
M  V30 35 1 3 32
M  V30 36 1 3 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 9 36
M  V30 40 1 9 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 22 49
M  V30 53 1 23 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 60 1 27 57
M  V30 61 1 28 58
M  V30 62 1 28 59
M  V30 63 1 29 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 18 20 22 24 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01196

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]

$$$$
DB01623
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.5258 0.8957 -3.0968 0
M  V30 2 O 2.8387 2.2513 -3.4976 0
M  V30 3 O 3.1708 0.2902 -1.9508 0
M  V30 4 N 2.7454 -0.1229 -4.4408 0
M  V30 5 C 0.7684 0.8196 -2.8146 0
M  V30 6 C 2.551 -1.5668 -4.2267 0
M  V30 7 C 2.2131 0.3502 -5.7299 0
M  V30 8 C 0.2499 -0.1679 -1.9711 0
M  V30 9 C -0.0672 1.7833 -3.3803 0
M  V30 10 C -1.1239 -0.2071 -1.6923 0
M  V30 11 C -1.4417 1.7163 -3.1502 0
M  V30 12 C -1.9796 0.7096 -2.3339 0
M  V30 13 C -1.7089 -1.2251 -0.7837 0
M  V30 14 S -3.7635 0.6226 -2.1892 0
M  V30 15 C -3.0025 -1.8735 -1.1394 0
M  V30 16 C -1.2242 -1.4603 0.4586 0
M  V30 17 C -4.0073 -1.0981 -1.7488 0
M  V30 18 C -3.2457 -3.2352 -0.8921 0
M  V30 19 C -0.0643 -0.8163 1.1833 0
M  V30 20 C -5.2498 -1.6773 -2.0421 0
M  V30 21 C -4.4815 -3.8055 -1.2024 0
M  V30 22 C -0.507 -0.2149 2.5322 0
M  V30 23 C -5.4858 -3.025 -1.7681 0
M  V30 24 N 0.6197 0.24 3.3671 0
M  V30 25 C 0.1311 0.6159 4.7127 0
M  V30 26 C 1.3222 1.4005 2.7756 0
M  V30 27 C 1.2568 1.1527 5.6251 0
M  V30 28 C 2.4407 1.9502 3.6931 0
M  V30 29 N 1.9398 2.3169 5.0316 0
M  V30 30 C 3.0342 2.7681 5.8869 0
M  V30 31 H 3.0278 -1.8991 -3.3007 0
M  V30 32 H 1.4879 -1.822 -4.2022 0
M  V30 33 H 3.0219 -2.1247 -5.0427 0
M  V30 34 H 2.467 1.3994 -5.9027 0
M  V30 35 H 1.1277 0.2244 -5.7775 0
M  V30 36 H 2.664 -0.2232 -6.5464 0
M  V30 37 H 0.9184 -0.9012 -1.5241 0
M  V30 38 H 0.3368 2.5756 -4.0068 0
M  V30 39 H -2.0941 2.4481 -3.6231 0
M  V30 40 H -1.7479 -2.1781 1.0917 0
M  V30 41 H -2.473 -3.8642 -0.4562 0
M  V30 42 H 0.3959 -0.0287 0.586 0
M  V30 43 H 0.6974 -1.5863 1.3548 0
M  V30 44 H -6.0393 -1.085 -2.4994 0
M  V30 45 H -4.6599 -4.8587 -0.9996 0
M  V30 46 H -1.2185 0.6034 2.3568 0
M  V30 47 H -1.0515 -0.9928 3.0842 0
M  V30 48 H -6.4506 -3.4664 -2.0056 0
M  V30 49 H -0.6595 1.3749 4.6359 0
M  V30 50 H -0.3071 -0.2638 5.1992 0
M  V30 51 H 0.6106 2.2079 2.5562 0
M  V30 52 H 1.7943 1.1117 1.8305 0
M  V30 53 H 1.9721 0.3436 5.8262 0
M  V30 54 H 0.8115 1.4413 6.585 0
M  V30 55 H 3.2375 1.1981 3.772 0
M  V30 56 H 2.8739 2.8352 3.2113 0
M  V30 57 H 3.7957 1.9938 6.0338 0
M  V30 58 H 2.6539 3.0673 6.8699 0
M  V30 59 H 3.5193 3.6505 5.4552 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 11 12
M  V30 31 2 15 17
M  V30 32 1 21 23
M  V30 33 1 28 29
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 7 35
M  V30 39 1 7 36
M  V30 40 1 8 37
M  V30 41 1 9 38
M  V30 42 1 11 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 27 53
M  V30 57 1 27 54
M  V30 58 1 28 55
M  V30 59 1 28 56
M  V30 60 1 30 57
M  V30 61 1 30 58
M  V30 62 1 30 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01623

>  <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1

$$$$
DB01204
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7393 -2.135 1.1066 0
M  V30 2 C 1.2711 -1.0021 1.0331 0
M  V30 3 C 1.8166 0.0952 1.8648 0
M  V30 4 C 0.1674 -0.7176 0.0716 0
M  V30 5 C 1.5797 1.4126 1.4765 0
M  V30 6 C 2.5931 -0.1498 3.0118 0
M  V30 7 C -0.0899 0.6125 -0.3003 0
M  V30 8 C -0.5907 -1.7838 -0.4736 0
M  V30 9 C 0.7235 1.6965 0.311 0
M  V30 10 C 2.1503 2.4677 2.2087 0
M  V30 11 O 2.7972 -1.4238 3.4604 0
M  V30 12 C 3.1469 0.9048 3.7417 0
M  V30 13 C -1.107 0.9242 -1.2366 0
M  V30 14 N -0.3539 -3.0943 -0.0996 0
M  V30 15 C -1.6063 -1.4601 -1.3753 0
M  V30 16 O 0.684 2.854 -0.1077 0
M  V30 17 O 1.9827 3.787 1.8817 0
M  V30 18 C 2.9293 2.2169 3.3333 0
M  V30 19 N -1.3818 2.234 -1.5917 0
M  V30 20 C -1.8589 -0.1368 -1.7473 0
M  V30 21 C -0.9774 -4.2806 -0.6648 0
M  V30 22 C -2.4109 2.6697 -2.5268 0
M  V30 23 C -0.32 -5.5558 -0.0938 0
M  V30 24 C -2.4589 4.2115 -2.5897 0
M  V30 25 N 1.0967 -5.6537 -0.4803 0
M  V30 26 N -2.8112 4.787 -1.2824 0
M  V30 27 C 1.7645 -6.7387 0.2419 0
M  V30 28 C -2.5936 6.2348 -1.267 0
M  V30 29 C 3.2343 -6.8578 -0.1718 0
M  V30 30 C -3.003 6.8444 0.0771 0
M  V30 31 O 3.8561 -7.911 0.5591 0
M  V30 32 O -2.7438 8.2449 0.0671 0
M  V30 33 H 3.4358 -1.4287 4.1913 0
M  V30 34 H 3.7441 0.7234 4.6312 0
M  V30 35 H 0.4459 -3.2321 0.5273 0
M  V30 36 H -2.2294 -2.2369 -1.8105 0
M  V30 37 H 1.4835 3.8283 1.0347 0
M  V30 38 H 3.3586 3.0452 3.892 0
M  V30 39 H -0.6979 2.9311 -1.2837 0
M  V30 40 H -2.6647 0.0417 -2.4544 0
M  V30 41 H -0.8784 -4.281 -1.757 0
M  V30 42 H -2.0447 -4.2913 -0.4163 0
M  V30 43 H -3.3927 2.2929 -2.2157 0
M  V30 44 H -2.1925 2.2802 -3.5276 0
M  V30 45 H -0.861 -6.4316 -0.4698 0
M  V30 46 H -0.4145 -5.5396 0.9992 0
M  V30 47 H -3.2007 4.5166 -3.3363 0
M  V30 48 H -1.4769 4.578 -2.9141 0
M  V30 49 H 1.5595 -4.7656 -0.2708 0
M  V30 50 H -2.2389 4.337 -0.5649 0
M  V30 51 H 1.7126 -6.5736 1.3255 0
M  V30 52 H 1.2641 -7.6948 0.0448 0
M  V30 53 H -1.5392 6.47 -1.4585 0
M  V30 54 H -3.1732 6.7182 -2.0632 0
M  V30 55 H 3.3192 -7.0818 -1.2404 0
M  V30 56 H 3.7742 -5.9285 0.0393 0
M  V30 57 H -4.0713 6.6906 0.2634 0
M  V30 58 H -2.4322 6.3964 0.8975 0
M  V30 59 H 4.7778 -7.9546 0.2522 0
M  V30 60 H -3.0394 8.5899 0.9271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 2 10 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 14 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 33 1 12 18
M  V30 34 1 15 20
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 27 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 30 57
M  V30 60 1 30 58
M  V30 61 1 31 59
M  V30 62 1 32 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01204

>  <SMILES>
OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O

$$$$
DB01067
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.4054 -2.887 -1.8437 0
M  V30 2 O -3.7438 -2.359 -1.9796 0
M  V30 3 O -2.1933 -4.3071 -1.6386 0
M  V30 4 N -1.5126 -2.512 -3.1927 0
M  V30 5 C -1.5645 -2.0351 -0.5342 0
M  V30 6 C -1.3717 -1.2441 -3.7254 0
M  V30 7 C -0.5099 -2.6649 0.1331 0
M  V30 8 C -2.0011 -0.7701 -0.1364 0
M  V30 9 O -1.8603 -0.2424 -3.2313 0
M  V30 10 N -0.6126 -1.2454 -4.8594 0
M  V30 11 C 0.1288 -2.0095 1.1874 0
M  V30 12 C -1.3564 -0.1176 0.9153 0
M  V30 13 C -0.3483 -0.0279 -5.6168 0
M  V30 14 C -0.2844 -0.729 1.5819 0
M  V30 15 C 0.9933 -0.1241 -6.3543 0
M  V30 16 C -1.4969 0.2765 -6.5884 0
M  V30 17 C 0.3913 -0.0259 2.7338 0
M  V30 18 C 0.95 -1.0755 -7.5503 0
M  V30 19 C -1.536 -0.6923 -7.7695 0
M  V30 20 C -0.3701 -0.2243 4.0461 0
M  V30 21 C -0.1972 -0.7419 -8.4984 0
M  V30 22 N 0.3048 0.3933 5.1675 0
M  V30 23 C 0.242 1.7469 5.4236 0
M  V30 24 O -0.3637 2.55 4.7244 0
M  V30 25 C 0.9858 2.1803 6.6392 0
M  V30 26 N 1.6416 1.2152 7.3479 0
M  V30 27 C 0.9946 3.5151 7.0096 0
M  V30 28 C 2.2995 1.6674 8.4427 0
M  V30 29 N 1.6595 3.9557 8.1091 0
M  V30 30 C 2.3151 3.0078 8.8251 0
M  V30 31 C 3.0616 3.443 10.0469 0
M  V30 32 H -1.0428 -3.3131 -3.5879 0
M  V30 33 H -0.186 -3.6626 -0.153 0
M  V30 34 H -2.8307 -0.2829 -0.6463 0
M  V30 35 H -0.3109 -2.1289 -5.236 0
M  V30 36 H 0.9484 -2.5057 1.7031 0
M  V30 37 H -1.6964 0.8732 1.2136 0
M  V30 38 H -0.2831 0.7952 -4.8942 0
M  V30 39 H 1.2704 0.8752 -6.7137 0
M  V30 40 H 1.7841 -0.4431 -5.6647 0
M  V30 41 H -1.3734 1.2966 -6.9743 0
M  V30 42 H -2.4611 0.251 -6.0669 0
M  V30 43 H 0.4862 1.0421 2.5004 0
M  V30 44 H 1.4202 -0.3938 2.8396 0
M  V30 45 H 1.9007 -1.023 -8.093 0
M  V30 46 H 0.8455 -2.1092 -7.2001 0
M  V30 47 H -1.7999 -1.6966 -7.4169 0
M  V30 48 H -2.3224 -0.3853 -8.4684 0
M  V30 49 H -1.3798 0.1968 3.9747 0
M  V30 50 H -0.4687 -1.2901 4.28 0
M  V30 51 H -0.2412 -1.4873 -9.3003 0
M  V30 52 H -0.0056 0.2276 -8.9745 0
M  V30 53 H 0.8386 -0.1713 5.8239 0
M  V30 54 H 0.469 4.272 6.4371 0
M  V30 55 H 2.8246 0.9109 9.0174 0
M  V30 56 H 2.6628 2.9402 10.9333 0
M  V30 57 H 4.1248 3.2044 9.9457 0
M  V30 58 H 2.9674 4.5234 10.1965 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 12 14
M  V30 32 1 19 21
M  V30 33 1 29 30
M  V30 34 1 4 32
M  V30 35 1 7 33
M  V30 36 1 8 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 15 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 16 42
M  V30 45 1 17 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 20 50
M  V30 53 1 21 51
M  V30 54 1 21 52
M  V30 55 1 22 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 60 1 31 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01067

>  <SMILES>
CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

$$$$
DB01622
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.8696 -0.2437 3.7418 0
M  V30 2 O 2.4309 0.4629 2.6086 0
M  V30 3 O 1.339 0.4691 4.8837 0
M  V30 4 N 3.06 -1.3437 4.2946 0
M  V30 5 C 0.5848 -1.3184 3.1548 0
M  V30 6 C 3.6827 -2.1755 3.2402 0
M  V30 7 C 4.0829 -0.7005 5.1511 0
M  V30 8 C 0.216 -1.2976 1.8024 0
M  V30 9 C -0.0493 -2.163 4.0541 0
M  V30 10 C -0.7979 -2.1374 1.2904 0
M  V30 11 C -1.0558 -2.996 3.5826 0
M  V30 12 N -1.1724 -2.1213 -0.0852 0
M  V30 13 C -1.4336 -2.9865 2.2226 0
M  V30 14 C -2.3181 -2.7666 -0.638 0
M  V30 15 C -0.2617 -1.4337 -1.0316 0
M  V30 16 S -2.7312 -4.1214 1.7946 0
M  V30 17 C -3.0883 -3.6789 0.1118 0
M  V30 18 C -2.7595 -2.5226 -1.9594 0
M  V30 19 C -0.6296 0.0468 -1.2086 0
M  V30 20 C -4.2106 -4.3199 -0.4517 0
M  V30 21 C -3.8785 -3.1573 -2.5132 0
M  V30 22 C 0.377 0.7392 -2.1351 0
M  V30 23 C -4.6043 -4.0624 -1.759 0
M  V30 24 N 0.0057 2.1278 -2.4467 0
M  V30 25 C 0.1414 3.0197 -1.2722 0
M  V30 26 C 0.8597 2.6504 -3.5372 0
M  V30 27 C -0.1525 4.5005 -1.6125 0
M  V30 28 C 0.5512 4.1257 -3.8787 0
M  V30 29 N 0.7001 5.0055 -2.7053 0
M  V30 30 C 0.3493 6.383 -3.0408 0
M  V30 31 H 2.926 -2.7144 2.6647 0
M  V30 32 H 4.2916 -1.5668 2.5651 0
M  V30 33 H 4.3273 -2.931 3.7017 0
M  V30 34 H 3.6152 -0.2337 6.0229 0
M  V30 35 H 4.6491 0.0493 4.5905 0
M  V30 36 H 4.7816 -1.4544 5.5284 0
M  V30 37 H 0.7344 -0.5894 1.1648 0
M  V30 38 H 0.2281 -2.1729 5.1053 0
M  V30 39 H -1.5578 -3.6585 4.2862 0
M  V30 40 H -0.2452 -1.9421 -2.0043 0
M  V30 41 H 0.7828 -1.5319 -0.7083 0
M  V30 42 H -2.2569 -1.8113 -2.6066 0
M  V30 43 H -0.6552 0.5427 -0.2333 0
M  V30 44 H -1.6392 0.1432 -1.624 0
M  V30 45 H -4.791 -5.0274 0.1376 0
M  V30 46 H -4.1784 -2.9331 -3.5339 0
M  V30 47 H 1.3837 0.6915 -1.6994 0
M  V30 48 H 0.4088 0.1664 -3.0713 0
M  V30 49 H -5.4741 -4.5597 -2.1786 0
M  V30 50 H -0.565 2.7212 -0.4903 0
M  V30 51 H 1.1521 2.9444 -0.8488 0
M  V30 52 H 0.6975 2.0536 -4.4431 0
M  V30 53 H 1.9215 2.5583 -3.2706 0
M  V30 54 H 0.0192 5.0994 -0.7097 0
M  V30 55 H -1.2149 4.6012 -1.874 0
M  V30 56 H -0.4655 4.1941 -4.289 0
M  V30 57 H 1.2437 4.447 -4.6661 0
M  V30 58 H -0.6889 6.4788 -3.3789 0
M  V30 59 H 0.4902 7.0369 -2.1729 0
M  V30 60 H 1.0051 6.7637 -3.8316 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 11 13
M  V30 31 1 16 17
M  V30 32 1 21 23
M  V30 33 1 28 29
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 7 35
M  V30 39 1 7 36
M  V30 40 1 8 37
M  V30 41 1 9 38
M  V30 42 1 11 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 21 46
M  V30 50 1 22 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 55 1 26 52
M  V30 56 1 26 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 60 1 28 57
M  V30 61 1 30 58
M  V30 62 1 30 59
M  V30 63 1 30 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01622

>  <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

$$$$
DB01238
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -6.1521 0.1615 -2.1014 0
M  V30 2 C -6.6048 -0.741 -0.6807 0
M  V30 3 C -7.8999 -0.6119 -0.1501 0
M  V30 4 C -5.6755 -1.6366 -0.094 0
M  V30 5 Cl -9.0814 0.4626 -0.8192 0
M  V30 6 C -8.2854 -1.3669 0.9596 0
M  V30 7 N -4.3744 -1.773 -0.5793 0
M  V30 8 C -6.0988 -2.3842 1.0195 0
M  V30 9 C -7.3867 -2.2535 1.5426 0
M  V30 10 C -3.4238 -0.7088 -0.2151 0
M  V30 11 C -3.7737 -3.1073 -0.6999 0
M  V30 12 C -2.1992 -0.7259 -1.1603 0
M  V30 13 C -2.5518 -3.0603 -1.6458 0
M  V30 14 N -1.5402 -2.054 -1.2364 0
M  V30 15 C -0.4176 -2.0557 -2.1871 0
M  V30 16 C 0.7768 -1.1878 -1.7636 0
M  V30 17 C 1.3332 -1.565 -0.3855 0
M  V30 18 C 2.5852 -0.7635 -0.0319 0
M  V30 19 O 2.2429 0.62 0.0424 0
M  V30 20 C 3.2453 1.4997 0.3448 0
M  V30 21 C 4.576 1.1714 0.6063 0
M  V30 22 C 2.8487 2.8402 0.3799 0
M  V30 23 C 5.4906 2.1833 0.9089 0
M  V30 24 C 3.7665 3.8514 0.6713 0
M  V30 25 N 6.8286 1.8572 1.1552 0
M  V30 26 C 5.0951 3.5246 0.9474 0
M  V30 27 C 7.7456 2.7303 1.6781 0
M  V30 28 C 6.1275 4.5865 1.2021 0
M  V30 29 O 8.9171 2.3962 1.838 0
M  V30 30 C 7.2157 4.0712 2.131 0
M  V30 31 H -9.2865 -1.2687 1.3724 0
M  V30 32 H -5.4115 -3.069 1.5102 0
M  V30 33 H -7.6831 -2.8406 2.4085 0
M  V30 34 H -3.8863 0.2835 -0.2643 0
M  V30 35 H -3.0911 -0.8597 0.8201 0
M  V30 36 H -3.4562 -3.4717 0.2849 0
M  V30 37 H -4.502 -3.8185 -1.1081 0
M  V30 38 H -1.493 0.0235 -0.7875 0
M  V30 39 H -2.5205 -0.4081 -2.1612 0
M  V30 40 H -2.9004 -2.8501 -2.6661 0
M  V30 41 H -2.0936 -4.0566 -1.6541 0
M  V30 42 H -0.752 -1.7392 -3.1837 0
M  V30 43 H -0.0467 -3.0835 -2.2945 0
M  V30 44 H 0.5002 -0.1277 -1.7846 0
M  V30 45 H 1.568 -1.3106 -2.514 0
M  V30 46 H 1.5746 -2.6338 -0.3642 0
M  V30 47 H 0.5689 -1.3796 0.3782 0
M  V30 48 H 2.9566 -1.1074 0.9407 0
M  V30 49 H 3.3519 -0.926 -0.7989 0
M  V30 50 H 4.9166 0.1431 0.5857 0
M  V30 51 H 1.8132 3.0989 0.1702 0
M  V30 52 H 3.4368 4.8874 0.6757 0
M  V30 53 H 7.1774 0.9336 0.9347 0
M  V30 54 H 6.5617 4.8829 0.2394 0
M  V30 55 H 5.6648 5.4743 1.6484 0
M  V30 56 H 8.0423 4.7885 2.1708 0
M  V30 57 H 6.8262 3.9443 3.1484 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 8 9
M  V30 31 1 13 14
M  V30 32 1 24 26
M  V30 33 1 28 30
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 28 54
M  V30 58 1 28 55
M  V30 59 1 30 56
M  V30 60 1 30 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01238

>  <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl

$$$$
DB01289
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.0124 -2.3257 -1.042 0
M  V30 2 O -5.1347 -1.4488 -1.2871 0
M  V30 3 O -4.2267 -3.7334 -0.7669 0
M  V30 4 N -2.9898 -2.3012 -2.3485 0
M  V30 5 C -3.0263 -1.6747 0.2802 0
M  V30 6 C -2.4332 -1.1551 -2.9015 0
M  V30 7 C -2.1869 -2.5293 1.0 0
M  V30 8 C -3.1357 -0.327 0.6288 0
M  V30 9 O -2.619 -0.0397 -2.4407 0
M  V30 10 N -1.6496 -1.4383 -4.0031 0
M  V30 11 C -1.4302 -2.0211 2.057 0
M  V30 12 C -2.376 0.1761 1.6857 0
M  V30 13 N -0.9707 -0.4095 -4.6839 0
M  V30 14 C -1.5196 -0.6661 2.4085 0
M  V30 15 C -1.592 -0.1099 -5.9754 0
M  V30 16 C 0.4727 -0.6527 -4.7137 0
M  V30 17 C -0.6786 -0.117 3.5343 0
M  V30 18 C -1.2317 1.2675 -6.5635 0
M  V30 19 C 1.3 0.3157 -5.5608 0
M  V30 20 C 0.6835 0.3688 3.0355 0
M  V30 21 C -0.4814 2.1985 -5.6096 0
M  V30 22 C 0.9745 1.7939 -5.3508 0
M  V30 23 N 1.4997 0.8936 4.1082 0
M  V30 24 C 2.2197 0.0835 4.9605 0
M  V30 25 O 2.2189 -1.1417 4.8856 0
M  V30 26 C 2.9866 0.8105 5.9739 0
M  V30 27 N 2.975 2.1545 6.048 0
M  V30 28 C 3.8155 0.26 6.9837 0
M  V30 29 O 3.7995 2.4822 7.1097 0
M  V30 30 C 4.2991 1.3473 7.6656 0
M  V30 31 C 5.2014 1.5236 8.8165 0
M  V30 32 H -2.7658 -3.2247 -2.6885 0
M  V30 33 H -2.1191 -3.5855 0.7511 0
M  V30 34 H -3.7944 0.3377 0.0724 0
M  V30 35 H -1.5795 -2.3872 -4.3434 0
M  V30 36 H -0.7718 -2.6882 2.6114 0
M  V30 37 H -2.4579 1.2312 1.9392 0
M  V30 38 H -2.6837 -0.1171 -5.849 0
M  V30 39 H -1.3752 -0.8984 -6.7075 0
M  V30 40 H 0.677 -1.6698 -5.0737 0
M  V30 41 H 0.8465 -0.6066 -3.6826 0
M  V30 42 H -0.5539 -0.8876 4.3057 0
M  V30 43 H -1.2131 0.705 4.0277 0
M  V30 44 H -0.6508 1.1379 -7.4847 0
M  V30 45 H -2.163 1.7641 -6.8647 0
M  V30 46 H 2.361 0.1574 -5.3292 0
M  V30 47 H 1.1935 0.0603 -6.6221 0
M  V30 48 H 1.2304 -0.4474 2.5493 0
M  V30 49 H 0.5631 1.1727 2.3008 0
M  V30 50 H -0.487 3.2149 -6.023 0
M  V30 51 H -1.0222 2.267 -4.6572 0
M  V30 52 H 1.2538 2.0968 -4.3343 0
M  V30 53 H 1.618 2.3737 -6.0248 0
M  V30 54 H 1.5681 1.8961 4.2585 0
M  V30 55 H 4.0185 -0.7838 7.1718 0
M  V30 56 H 6.0771 2.1141 8.5306 0
M  V30 57 H 4.6867 2.041 9.6319 0
M  V30 58 H 5.5506 0.5574 9.1934 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 12 14
M  V30 32 1 21 22
M  V30 33 1 29 30
M  V30 34 1 4 32
M  V30 35 1 7 33
M  V30 36 1 8 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 15 38
M  V30 41 1 15 39
M  V30 42 1 16 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 20 48
M  V30 51 1 20 49
M  V30 52 1 21 50
M  V30 53 1 21 51
M  V30 54 1 22 52
M  V30 55 1 22 53
M  V30 56 1 23 54
M  V30 57 1 28 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 60 1 31 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01289

>  <SMILES>
CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

$$$$
DB01022
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4565 0.4708 -6.4493 0
M  V30 2 C -2.5657 0.7049 -7.2583 0
M  V30 3 C -2.8353 1.5995 -8.3963 0
M  V30 4 C -1.2056 0.0977 -7.1313 0
M  V30 5 C -1.8691 1.8137 -9.3701 0
M  V30 6 C -4.0827 2.2325 -8.5007 0
M  V30 7 C -0.2729 0.2994 -8.0848 0
M  V30 8 C -1.0061 -0.7571 -5.8988 0
M  V30 9 C -0.5588 1.1529 -9.276 0
M  V30 10 C -2.1423 2.6613 -10.4536 0
M  V30 11 C -4.3537 3.0775 -9.5783 0
M  V30 12 C 1.1233 -0.2618 -8.0734 0
M  V30 13 C -0.3825 0.0269 -4.7723 0
M  V30 14 O 0.2766 1.3098 -10.1597 0
M  V30 15 C -3.3833 3.2919 -10.555 0
M  V30 16 C -0.9336 0.3812 -3.5931 0
M  V30 17 C -0.1277 1.1838 -2.5876 0
M  V30 18 C -2.349 0.0783 -3.1762 0
M  V30 19 C 0.3268 0.3394 -1.3907 0
M  V30 20 C 1.1772 1.1722 -0.4241 0
M  V30 21 C 1.7078 0.4174 0.8158 0 CFG=1
M  V30 22 C 0.5586 -0.0426 1.736 0
M  V30 23 C 2.628 -0.7391 0.4187 0
M  V30 24 C 0.9823 -0.6842 3.066 0
M  V30 25 C 1.788 0.2572 3.9679 0
M  V30 26 C 2.1272 -0.3027 5.368 0 CFG=1
M  V30 27 C 0.8586 -0.53 6.2146 0
M  V30 28 C 2.9905 -1.5635 5.2712 0
M  V30 29 C 1.1602 -0.8 7.6941 0
M  V30 30 C -0.1329 -0.9175 8.5085 0
M  V30 31 C 0.1063 -1.0681 10.0224 0
M  V30 32 C 0.8495 -2.3582 10.3719 0
M  V30 33 C -1.2313 -1.0261 10.7654 0
M  V30 34 H -4.8473 2.069 -7.7426 0
M  V30 35 H -0.349 -1.6051 -6.1271 0
M  V30 36 H -1.9416 -1.2404 -5.6028 0
M  V30 37 H -1.3893 2.8324 -11.2213 0
M  V30 38 H -5.3223 3.5666 -9.6549 0
M  V30 39 H 1.3663 -0.8127 -7.1623 0
M  V30 40 H 1.8593 0.5456 -8.1563 0
M  V30 41 H 1.2627 -0.9465 -8.9168 0
M  V30 42 H 0.6521 0.3173 -4.9554 0
M  V30 43 H -3.592 3.949 -11.3964 0
M  V30 44 H -0.7292 2.034 -2.2417 0
M  V30 45 H 0.7547 1.6209 -3.0726 0
M  V30 46 H -2.8735 1.0067 -2.9262 0
M  V30 47 H -2.9355 -0.4212 -3.9485 0
M  V30 48 H -2.3571 -0.5702 -2.2947 0
M  V30 49 H 0.9029 -0.5192 -1.7538 0
M  V30 50 H -0.55 -0.0547 -0.867 0
M  V30 51 H 0.5899 2.0354 -0.0847 0
M  V30 52 H 2.0349 1.5841 -0.9718 0
M  V30 53 H 2.3178 1.1453 1.3651 0
M  V30 54 H -0.065 -0.7731 1.2069 0
M  V30 55 H -0.0891 0.8157 1.9554 0
M  V30 56 H 3.3664 -0.4136 -0.3216 0
M  V30 57 H 2.065 -1.5768 -0.0047 0
M  V30 58 H 3.183 -1.1136 1.2848 0
M  V30 59 H 1.5486 -1.6 2.8683 0
M  V30 60 H 0.0669 -0.9929 3.5834 0
M  V30 61 H 1.236 1.1981 4.0894 0
M  V30 62 H 2.7315 0.5159 3.4729 0
M  V30 63 H 2.73 0.4673 5.8686 0
M  V30 64 H 0.2798 -1.37 5.8127 0
M  V30 65 H 0.2203 0.3598 6.1429 0
M  V30 66 H 3.8268 -1.411 4.5806 0
M  V30 67 H 2.4113 -2.4241 4.9216 0
M  V30 68 H 3.4191 -1.8224 6.2444 0
M  V30 69 H 1.7749 0.013 8.0979 0
M  V30 70 H 1.7359 -1.7259 7.7858 0
M  V30 71 H -0.7399 -0.0192 8.3359 0
M  V30 72 H -0.7195 -1.7682 8.1387 0
M  V30 73 H 0.7095 -0.2195 10.3694 0
M  V30 74 H 1.8635 -2.3582 9.9611 0
M  V30 75 H 0.3232 -3.237 9.9844 0
M  V30 76 H 0.9413 -2.4712 11.4576 0
M  V30 77 H -1.7607 -0.0891 10.5622 0
M  V30 78 H -1.8803 -1.8551 10.4632 0
M  V30 79 H -1.078 -1.0927 11.8479 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 7 9
M  V30 34 1 11 15
M  V30 35 1 6 34
M  V30 36 1 8 35
M  V30 37 1 8 36
M  V30 38 1 10 37
M  V30 39 1 11 38
M  V30 40 1 12 39
M  V30 41 1 12 40
M  V30 42 1 12 41
M  V30 43 1 13 42
M  V30 44 1 15 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 18 48
M  V30 50 1 19 49
M  V30 51 1 19 50
M  V30 52 1 20 51
M  V30 53 1 20 52
M  V30 54 1 21 53
M  V30 55 1 22 54
M  V30 56 1 22 55
M  V30 57 1 23 56
M  V30 58 1 23 57
M  V30 59 1 23 58
M  V30 60 1 24 59
M  V30 61 1 24 60
M  V30 62 1 25 61
M  V30 63 1 25 62
M  V30 64 1 26 63
M  V30 65 1 27 64
M  V30 66 1 27 65
M  V30 67 1 28 66
M  V30 68 1 28 67
M  V30 69 1 28 68
M  V30 70 1 29 69
M  V30 71 1 29 70
M  V30 72 1 30 71
M  V30 73 1 30 72
M  V30 74 1 31 73
M  V30 75 1 32 74
M  V30 76 1 32 75
M  V30 77 1 32 76
M  V30 78 1 33 77
M  V30 79 1 33 78
M  V30 80 1 33 79
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 21 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01022

>  <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

$$$$
DB00912
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.0854 1.8147 -0.1577 0
M  V30 2 C -5.1612 2.0515 0.5952 0
M  V30 3 O -5.3355 1.9666 1.9306 0
M  V30 4 C -3.7678 2.4435 0.2518 0
M  V30 5 C -3.1931 2.0662 -0.9734 0
M  V30 6 C -3.0289 3.2159 1.1643 0
M  V30 7 O -3.9418 1.2748 -1.801 0
M  V30 8 C -1.8863 2.4814 -1.263 0
M  V30 9 C -1.7229 3.6081 0.8705 0
M  V30 10 C -3.3788 0.8676 -3.0457 0
M  V30 11 C -1.1377 3.2373 -0.3422 0
M  V30 12 C -4.3998 -0.0024 -3.7559 0
M  V30 13 C 0.2892 3.6244 -0.6607 0
M  V30 14 C 1.1618 2.4071 -0.915 0
M  V30 15 O 1.4674 2.0495 -2.0489 0
M  V30 16 N 1.5303 1.7355 0.2277 0
M  V30 17 C 2.2285 0.4528 0.19 0 CFG=2
M  V30 18 C 1.9725 -0.2793 1.5059 0
M  V30 19 C 3.7284 0.658 -0.1387 0
M  V30 20 C 1.0865 -1.3806 1.5782 0
M  V30 21 C 2.637 0.1474 2.6776 0
M  V30 22 C 4.5594 -0.638 -0.2521 0
M  V30 23 N 0.3424 -1.797 0.4867 0
M  V30 24 C 0.95 -2.0441 2.8099 0
M  V30 25 C 2.4713 -0.5215 3.888 0
M  V30 26 C 6.0324 -0.2864 -0.4797 0
M  V30 27 C 4.0686 -1.548 -1.3788 0
M  V30 28 C -0.755 -0.9533 0.013 0
M  V30 29 C 0.3763 -3.184 0.0335 0
M  V30 30 C 1.6331 -1.6246 3.9522 0
M  V30 31 C -2.0946 -1.6265 0.3076 0
M  V30 32 C -0.9614 -3.8732 0.2982 0
M  V30 33 C -2.1315 -3.0514 -0.2408 0
M  V30 34 H -6.2707 1.6839 2.013 0
M  V30 35 H -3.4697 3.5182 2.1121 0
M  V30 36 H -1.4094 2.2093 -2.2019 0
M  V30 37 H -1.1727 4.2011 1.598 0
M  V30 38 H -2.4682 0.2813 -2.8781 0
M  V30 39 H -3.1577 1.7426 -3.6673 0
M  V30 40 H -4.0171 -0.3434 -4.7218 0
M  V30 41 H -4.651 -0.8767 -3.1462 0
M  V30 42 H -5.3309 0.5504 -3.919 0
M  V30 43 H 0.3042 4.266 -1.5493 0
M  V30 44 H 0.7299 4.2062 0.1579 0
M  V30 45 H 1.1742 2.0468 1.1215 0
M  V30 46 H 1.7978 -0.107 -0.6456 0
M  V30 47 H 3.8123 1.2076 -1.0861 0
M  V30 48 H 4.1875 1.316 0.6104 0
M  V30 49 H 3.3039 1.0058 2.6509 0
M  V30 50 H 4.4981 -1.1952 0.6899 0
M  V30 51 H 0.2753 -2.891 2.8957 0
M  V30 52 H 2.9999 -0.1847 4.7757 0
M  V30 53 H 6.4156 0.3318 0.3389 0
M  V30 54 H 6.1698 0.2656 -1.4156 0
M  V30 55 H 6.6459 -1.1922 -0.5272 0
M  V30 56 H 3.0609 -1.9228 -1.1799 0
M  V30 57 H 4.0532 -1.0194 -2.3378 0
M  V30 58 H 4.7219 -2.4207 -1.4851 0
M  V30 59 H -0.6466 -0.801 -1.0674 0
M  V30 60 H -0.7453 0.0367 0.4819 0
M  V30 61 H 0.5765 -3.1887 -1.045 0
M  V30 62 H 1.1925 -3.748 0.5008 0
M  V30 63 H 1.4971 -2.1554 4.8903 0
M  V30 64 H -2.2621 -1.6519 1.3916 0
M  V30 65 H -2.9097 -1.0405 -0.1303 0
M  V30 66 H -1.0976 -4.0238 1.3754 0
M  V30 67 H -0.9623 -4.8667 -0.1639 0
M  V30 68 H -3.0782 -3.5303 0.033 0
M  V30 69 H -2.0884 -3.0245 -1.3364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 25 30
M  V30 35 1 32 33
M  V30 36 1 3 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 10 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 13 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 21 49
M  V30 52 1 22 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 27 56
M  V30 59 1 27 57
M  V30 60 1 27 58
M  V30 61 1 28 59
M  V30 62 1 28 60
M  V30 63 1 29 61
M  V30 64 1 29 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 31 65
M  V30 68 1 32 66
M  V30 69 1 32 67
M  V30 70 1 33 68
M  V30 71 1 33 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00912

>  <SMILES>
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O

$$$$
DB01081
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4001 -0.4796 -3.5217 0
M  V30 2 C 2.0036 -1.4507 -2.8866 0
M  V30 3 O 1.2511 -2.456 -3.4214 0
M  V30 4 C 2.3285 -1.7222 -1.3992 0
M  V30 5 C 0.9534 -2.2987 -4.8133 0
M  V30 6 C 3.463 -2.7708 -1.3401 0
M  V30 7 C 1.0349 -2.1522 -0.6595 0
M  V30 8 C 2.8096 -0.4091 -0.7264 0
M  V30 9 C 0.118 -3.4847 -5.2533 0
M  V30 10 C 3.3134 -4.024 -0.7229 0
M  V30 11 C 4.7053 -2.4893 -1.9449 0
M  V30 12 C -0.0138 -1.0387 -0.61 0
M  V30 13 C 1.709 0.6517 -0.6277 0
M  V30 14 C 4.3628 -4.9486 -0.6997 0
M  V30 15 C 5.7525 -3.4135 -1.9216 0
M  V30 16 N 0.5218 0.1437 0.0772 0
M  V30 17 C 5.5815 -4.6433 -1.2967 0
M  V30 18 C -0.4892 1.2161 0.1918 0
M  V30 19 C -1.5067 0.9216 1.3148 0
M  V30 20 C -2.6229 2.0124 1.495 0
M  V30 21 C -3.4261 1.9979 0.2297 0
M  V30 22 C -1.9393 3.3802 1.7727 0
M  V30 23 C -3.6067 1.6826 2.6573 0
M  V30 24 N -4.0239 1.983 -0.7673 0
M  V30 25 C -2.01 4.4633 0.8757 0
M  V30 26 C -1.2035 3.5634 2.9629 0
M  V30 27 C -3.5192 0.5138 3.4352 0
M  V30 28 C -4.6492 2.5881 2.9582 0
M  V30 29 C -1.3703 5.6739 1.1584 0
M  V30 30 C -0.5665 4.7743 3.2416 0
M  V30 31 C -4.4299 0.2642 4.4672 0
M  V30 32 C -5.5566 2.3357 3.9893 0
M  V30 33 C -0.6496 5.8288 2.3387 0
M  V30 34 C -5.4464 1.1733 4.7439 0
M  V30 35 H 1.8848 -2.2675 -5.3893 0
M  V30 36 H 0.3904 -1.3715 -4.9685 0
M  V30 37 H 1.2728 -2.4359 0.3755 0
M  V30 38 H 0.5824 -3.0377 -1.1231 0
M  V30 39 H 3.1786 -0.6302 0.2853 0
M  V30 40 H 3.6554 0.0333 -1.2672 0
M  V30 41 H -0.1367 -3.4106 -6.3141 0
M  V30 42 H 0.6592 -4.4213 -5.0838 0
M  V30 43 H -0.8071 -3.5418 -4.6703 0
M  V30 44 H 2.3815 -4.3175 -0.2477 0
M  V30 45 H 4.8729 -1.5407 -2.4536 0
M  V30 46 H -0.359 -0.7888 -1.6211 0
M  V30 47 H -0.8784 -1.4368 -0.0688 0
M  V30 48 H 1.44 1.0231 -1.6241 0
M  V30 49 H 2.1253 1.5035 -0.0749 0
M  V30 50 H 4.224 -5.9113 -0.2141 0
M  V30 51 H 6.7001 -3.1705 -2.3952 0
M  V30 52 H 6.3944 -5.3638 -1.2778 0
M  V30 53 H -0.9862 1.3771 -0.7721 0
M  V30 54 H 0.0234 2.1518 0.4435 0
M  V30 55 H -0.9452 0.7942 2.2506 0
M  V30 56 H -1.9925 -0.0412 1.1113 0
M  V30 57 H -2.5586 4.3964 -0.0619 0
M  V30 58 H -1.1242 2.76 3.694 0
M  V30 59 H -2.7477 -0.2321 3.2652 0
M  V30 60 H -4.7639 3.5099 2.3885 0
M  V30 61 H -1.4365 6.4985 0.4524 0
M  V30 62 H -0.0072 4.893 4.1662 0
M  V30 63 H -4.3444 -0.6458 5.0563 0
M  V30 64 H -6.3492 3.0491 4.2009 0
M  V30 65 H -0.1544 6.7719 2.555 0
M  V30 66 H -6.1525 0.9751 5.5459 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 3 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 2 29 33
M  V30 33 2 31 34
M  V30 34 1 13 16
M  V30 35 1 15 17
M  V30 36 1 30 33
M  V30 37 1 32 34
M  V30 38 1 5 35
M  V30 39 1 5 36
M  V30 40 1 7 37
M  V30 41 1 7 38
M  V30 42 1 8 39
M  V30 43 1 8 40
M  V30 44 1 9 41
M  V30 45 1 9 42
M  V30 46 1 9 43
M  V30 47 1 10 44
M  V30 48 1 11 45
M  V30 49 1 12 46
M  V30 50 1 12 47
M  V30 51 1 13 48
M  V30 52 1 13 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 17 52
M  V30 56 1 18 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 19 56
M  V30 60 1 25 57
M  V30 61 1 26 58
M  V30 62 1 27 59
M  V30 63 1 28 60
M  V30 64 1 29 61
M  V30 65 1 30 62
M  V30 66 1 31 63
M  V30 67 1 32 64
M  V30 68 1 33 65
M  V30 69 1 34 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01081

>  <SMILES>
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

$$$$
DB01469
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2931 2.9112 -3.4781 0
M  V30 2 C -2.4433 2.5637 -3.7119 0
M  V30 3 O -3.4574 2.3244 -2.7937 0
M  V30 4 C -2.9917 2.3576 -5.0929 0
M  V30 5 C -3.0105 2.3734 -1.4795 0
M  V30 6 C -2.3612 1.2999 -0.9096 0
M  V30 7 C -3.2513 3.5168 -0.706 0
M  V30 8 O -1.9161 0.1697 -1.541 0
M  V30 9 C -1.9918 1.3592 0.4112 0
M  V30 10 C -2.7495 3.6019 0.6088 0
M  V30 11 C -1.0728 -0.5338 -0.5644 0 CFG=2
M  V30 12 C -2.0693 2.5182 1.1695 0
M  V30 13 C -1.2942 0.1135 0.8158 0 CFG=1
M  V30 14 C 0.4837 -0.5585 -0.8718 0 CFG=1
M  V30 15 C -1.2658 2.5956 2.4515 0
M  V30 16 C 0.0278 0.5428 1.4933 0 CFG=2
M  V30 17 C -2.1904 -0.7446 1.7295 0
M  V30 18 O 0.7881 -1.1345 -2.1339 0
M  V30 19 C 1.0835 0.824 -0.6871 0
M  V30 20 C 1.141 -1.4507 0.2939 0 CFG=2
M  V30 21 C -0.4068 1.3042 2.7907 0 CFG=2
M  V30 22 C 0.8773 1.3812 0.5201 0
M  V30 23 C 0.8891 -0.7311 1.689 0
M  V30 24 C -2.3691 -0.1427 3.1287 0
M  V30 25 C 0.2297 -0.5199 -3.2842 0
M  V30 26 C 2.6463 -1.927 0.1393 0 CFG=2
M  V30 27 N -1.0969 0.3348 3.6831 0
M  V30 28 O 3.5548 -0.82 0.1154 0
M  V30 29 C 2.8929 -2.7176 -1.1748 0
M  V30 30 C 3.0387 -2.8007 1.3513 0
M  V30 31 C -1.2677 0.8335 5.0455 0
M  V30 32 C 4.2436 -3.4446 -1.2732 0
M  V30 33 C 4.4564 -4.0307 -2.6623 0
M  V30 34 H -3.3808 1.3407 -5.1894 0
M  V30 35 H -3.776 3.0918 -5.2937 0
M  V30 36 H -2.1895 2.4907 -5.8244 0
M  V30 37 H -3.7686 4.3674 -1.1412 0
M  V30 38 H -2.8523 4.5335 1.1603 0
M  V30 39 H -1.4327 -1.5709 -0.5873 0
M  V30 40 H -1.9276 2.87 3.2789 0
M  V30 41 H -0.5571 3.4269 2.3356 0
M  V30 42 H -1.7551 -1.7467 1.8335 0
M  V30 43 H -3.1811 -0.8923 1.2793 0
M  V30 44 H 1.6718 1.2975 -1.4633 0
M  V30 45 H 0.5585 -2.3853 0.3139 0
M  V30 46 H 0.5033 1.6373 3.3083 0
M  V30 47 H 1.2778 2.3522 0.7885 0
M  V30 48 H 0.421 -1.4514 2.3695 0
M  V30 49 H 1.8262 -0.4373 2.1755 0
M  V30 50 H -3.118 0.6582 3.1002 0
M  V30 51 H -2.7834 -0.9243 3.7782 0
M  V30 52 H 0.8138 -0.8434 -4.1509 0
M  V30 53 H -0.7948 -0.8666 -3.439 0
M  V30 54 H 0.2681 0.5709 -3.2394 0
M  V30 55 H 3.2902 -0.1726 0.7872 0
M  V30 56 H 2.0894 -3.4493 -1.3241 0
M  V30 57 H 2.8794 -2.0166 -2.0158 0
M  V30 58 H 2.4544 -3.7262 1.3799 0
M  V30 59 H 2.9013 -2.2806 2.3036 0
M  V30 60 H 4.1043 -3.054 1.3363 0
M  V30 61 H -1.631 0.0315 5.6982 0
M  V30 62 H -0.3088 1.1608 5.462 0
M  V30 63 H -1.9759 1.6654 5.1119 0
M  V30 64 H 5.0638 -2.7538 -1.0481 0
M  V30 65 H 4.2884 -4.264 -0.5479 0
M  V30 66 H 5.4155 -4.5561 -2.7085 0
M  V30 67 H 3.6649 -4.7446 -2.9119 0
M  V30 68 H 4.4637 -3.2444 -3.424 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 10 12
M  V30 34 1 11 13
M  V30 35 1 16 21
M  V30 36 2 19 22
M  V30 37 1 20 23
M  V30 38 1 24 27
M  V30 39 1 4 34
M  V30 40 1 4 35
M  V30 41 1 4 36
M  V30 42 1 7 37
M  V30 43 1 10 38
M  V30 44 1 11 39
M  V30 45 1 15 40
M  V30 46 1 15 41
M  V30 47 1 17 42
M  V30 48 1 17 43
M  V30 49 1 19 44
M  V30 50 1 20 45
M  V30 51 1 21 46
M  V30 52 1 22 47
M  V30 53 1 23 48
M  V30 54 1 23 49
M  V30 55 1 24 50
M  V30 56 1 24 51
M  V30 57 1 25 52
M  V30 58 1 25 53
M  V30 59 1 25 54
M  V30 60 1 28 55
M  V30 61 1 29 56
M  V30 62 1 29 57
M  V30 63 1 30 58
M  V30 64 1 30 59
M  V30 65 1 30 60
M  V30 66 1 31 61
M  V30 67 1 31 62
M  V30 68 1 31 63
M  V30 69 1 32 64
M  V30 70 1 32 65
M  V30 71 1 33 66
M  V30 72 1 33 67
M  V30 73 1 33 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 11 13 14 16 20 21 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01469

>  <SMILES>
[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1

$$$$
DB01327
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8418 -0.6734 1.6841 0
M  V30 2 C -0.9904 -1.9025 0.3597 0 CFG=1
M  V30 3 C -1.7243 0.6113 0.7381 0
M  V30 4 N -0.3092 -1.3847 -0.799 0
M  V30 5 C 0.0428 -3.0706 0.3499 0 CFG=1
M  V30 6 C -1.2029 0.7968 -0.6773 0
M  V30 7 C -0.5247 -0.1631 -1.3511 0
M  V30 8 C 0.5357 -2.4179 -0.9945 0
M  V30 9 N 1.0513 -3.0891 1.4512 0
M  V30 10 C -1.5444 2.1481 -1.2746 0
M  V30 11 C 0.0421 0.0901 -2.7055 0
M  V30 12 O 1.3853 -2.6297 -1.826 0
M  V30 13 C 1.8872 -4.1646 1.6454 0
M  V30 14 S -0.3724 3.4057 -0.6885 0
M  V30 15 O 0.697 1.054 -3.055 0
M  V30 16 O -0.3203 -0.8801 -3.5638 0
M  V30 17 O 1.8057 -5.1981 0.9867 0
M  V30 18 C 2.8985 -4.0057 2.7504 0
M  V30 19 C -0.9638 4.8007 -1.5581 0
M  V30 20 N 2.381 -4.563 3.9693 0
M  V30 21 S -0.0718 6.2562 -1.7023 0
M  V30 22 N -2.1417 4.827 -2.1432 0
M  V30 23 N 1.8794 -3.7732 4.9316 0
M  V30 24 C 2.3056 -5.8635 4.3484 0
M  V30 25 C -1.389 6.8799 -2.6129 0
M  V30 26 N -2.3897 6.037 -2.7604 0
M  V30 27 N 1.5063 -4.6059 5.8944 0
M  V30 28 N 1.7662 -5.911 5.5449 0
M  V30 29 C -1.3492 8.2587 -3.1604 0
M  V30 30 H -2.0168 -2.2241 0.1473 0
M  V30 31 H -1.6185 1.536 1.3137 0
M  V30 32 H -2.7913 0.3649 0.7053 0
M  V30 33 H -0.4253 -4.0516 0.2085 0
M  V30 34 H 1.1072 -2.2846 2.0737 0
M  V30 35 H -1.5434 2.1218 -2.3688 0
M  V30 36 H -2.5627 2.4248 -0.9759 0
M  V30 37 H 0.1629 -0.6663 -4.3883 0
M  V30 38 H 3.1459 -2.9518 2.9137 0
M  V30 39 H 3.8178 -4.5379 2.4867 0
M  V30 40 H 2.6333 -6.6988 3.7474 0
M  V30 41 H -0.5086 8.3797 -3.8509 0
M  V30 42 H -2.2701 8.4795 -3.7095 0
M  V30 43 H -1.2524 8.9948 -2.3561 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 1 5 8
M  V30 30 2 6 7
M  V30 31 2 25 26
M  V30 32 1 27 28
M  V30 33 1 2 30
M  V30 34 1 3 31
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 16 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 24 40
M  V30 44 1 29 41
M  V30 45 1 29 42
M  V30 46 1 29 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01327

>  <SMILES>
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O

$$$$
DB01061
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9732 -1.2166 -1.9471 0
M  V30 2 C -2.6674 -1.2796 -1.1622 0
M  V30 3 C -1.2815 0.392 -2.8134 0 CFG=1
M  V30 4 C -3.5105 -0.157 -1.811 0 CFG=1
M  V30 5 C -3.2303 -2.6935 -1.3433 0
M  V30 6 C -2.4725 -1.0144 0.3409 0
M  V30 7 N -2.5644 0.8335 -2.2809 0
M  V30 8 C -0.644 1.6577 -2.1697 0 CFG=1
M  V30 9 C -4.3452 -0.6166 -3.0017 0
M  V30 10 C -2.0605 1.8578 -1.5444 0
M  V30 11 N 0.4457 1.4046 -1.2012 0
M  V30 12 O -3.9791 -0.7388 -4.1599 0
M  V30 13 O -5.6068 -0.9476 -2.6527 0
M  V30 14 O -2.5676 2.4918 -0.6493 0
M  V30 15 C 1.2301 2.4068 -0.67 0
M  V30 16 O 1.1031 3.5813 -1.0097 0
M  V30 17 C 2.1932 1.9427 0.4604 0 CFG=2
M  V30 18 N 2.2537 0.481 0.5909 0
M  V30 19 C 1.821 2.523 1.8178 0
M  V30 20 C 3.0063 -0.28 -0.2743 0
M  V30 21 C 0.4847 2.6711 2.2253 0
M  V30 22 C 2.8411 2.8514 2.7269 0
M  V30 23 O 3.5932 0.2529 -1.2093 0
M  V30 24 N 2.949 -1.6361 -0.0476 0
M  V30 25 C 0.1806 3.1574 3.4985 0
M  V30 26 C 2.5331 3.3348 3.9996 0
M  V30 27 C 3.7655 -2.576 -0.7018 0
M  V30 28 C 2.091 -2.3226 0.9016 0
M  V30 29 C 1.2034 3.4887 4.3843 0
M  V30 30 O 4.6843 -2.402 -1.4822 0
M  V30 31 N 3.3691 -3.8435 -0.2891 0
M  V30 32 C 2.2083 -3.7923 0.5418 0
M  V30 33 H -1.2509 0.345 -3.9052 0
M  V30 34 H -4.1796 0.3203 -1.0847 0
M  V30 35 H -4.2371 -2.7667 -0.9163 0
M  V30 36 H -2.6105 -3.4414 -0.8341 0
M  V30 37 H -3.2919 -2.9869 -2.397 0
M  V30 38 H -1.8448 -1.7817 0.8098 0
M  V30 39 H -2.0091 -0.0424 0.5402 0
M  V30 40 H -3.4383 -1.0257 0.8598 0
M  V30 41 H -0.3831 2.4336 -2.8984 0
M  V30 42 H 0.6509 0.4567 -0.9047 0
M  V30 43 H -6.0318 -1.2027 -3.5002 0
M  V30 44 H 3.1877 2.3048 0.1683 0
M  V30 45 H 1.9694 0.096 1.4775 0
M  V30 46 H -0.3385 2.4296 1.5545 0
M  V30 47 H 3.8864 2.7371 2.4447 0
M  V30 48 H -0.8578 3.2875 3.794 0
M  V30 49 H 3.3317 3.5974 4.6889 0
M  V30 50 H 1.0619 -1.9544 0.8481 0
M  V30 51 H 2.4787 -2.1282 1.9082 0
M  V30 52 H 0.9635 3.8746 5.3718 0
M  V30 53 H 3.8164 -4.6674 -0.6714 0
M  V30 54 H 1.3529 -4.1337 -0.0492 0
M  V30 55 H 2.3328 -4.4394 1.4134 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 4 7
M  V30 33 1 8 10
M  V30 34 1 26 29
M  V30 35 1 31 32
M  V30 36 1 3 33
M  V30 37 1 4 34
M  V30 38 1 5 35
M  V30 39 1 5 36
M  V30 40 1 5 37
M  V30 41 1 6 38
M  V30 42 1 6 39
M  V30 43 1 6 40
M  V30 44 1 8 41
M  V30 45 1 11 42
M  V30 46 1 13 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 21 46
M  V30 50 1 22 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 29 52
M  V30 56 1 31 53
M  V30 57 1 32 54
M  V30 58 1 32 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01061

>  <SMILES>
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

$$$$
DB01100
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.1381 -2.4862 5.1381 0
M  V30 2 C 4.5941 -1.9844 4.0218 0
M  V30 3 C 4.3312 -0.6235 3.9402 0
M  V30 4 C 4.304 -2.8303 2.961 0
M  V30 5 C 3.7639 -0.0955 2.7774 0
M  V30 6 C 3.7367 -2.3051 1.7988 0
M  V30 7 C 3.45 -0.9294 1.6904 0
M  V30 8 C 2.8384 -0.407 0.3853 0
M  V30 9 C 3.885 -0.2972 -0.7203 0
M  V30 10 C 2.0291 0.906 0.5437 0
M  V30 11 C 3.7425 -1.0534 -1.8974 0
M  V30 12 C 4.9965 0.5548 -0.5948 0
M  V30 13 C 1.1955 1.3229 -0.6813 0
M  V30 14 C 4.6874 -0.959 -2.9204 0
M  V30 15 C 5.9407 0.6456 -1.6188 0
M  V30 16 C 0.0364 0.3617 -0.9845 0
M  V30 17 C 5.7773 -0.1114 -2.7713 0
M  V30 18 N -0.7299 0.7443 -2.1808 0
M  V30 19 F 6.6838 -0.0228 -3.7534 0
M  V30 20 C -1.6062 -0.3444 -2.6439 0
M  V30 21 C -1.4981 1.9908 -2.0438 0
M  V30 22 C -2.82 -0.5843 -1.7448 0
M  V30 23 C -2.7074 1.8755 -1.1147 0
M  V30 24 C -3.6093 0.7139 -1.5457 0
M  V30 25 N -4.7708 0.5481 -0.6926 0
M  V30 26 C -6.1024 0.7208 -1.1394 0
M  V30 27 C -4.8036 0.2012 0.6708 0
M  V30 28 O -6.4859 1.0226 -2.2571 0
M  V30 29 N -6.9315 0.4761 -0.037 0
M  V30 30 C -6.1441 0.1607 1.0614 0
M  V30 31 C -3.7991 -0.0741 1.5741 0
M  V30 32 C -6.5427 -0.149 2.3423 0
M  V30 33 C -4.1759 -0.3928 2.8855 0
M  V30 34 C -5.5331 -0.4298 3.2655 0
M  V30 35 H 4.5732 0.0198 4.7802 0
M  V30 36 H 4.5247 -3.8897 3.0414 0
M  V30 37 H 3.5807 0.9748 2.7379 0
M  V30 38 H 3.5241 -2.9762 0.9686 0
M  V30 39 H 2.1149 -1.1805 0.0961 0
M  V30 40 H 1.35 0.8138 1.402 0
M  V30 41 H 2.7056 1.7389 0.7754 0
M  V30 42 H 2.8905 -1.7168 -2.0294 0
M  V30 43 H 5.1382 1.1505 0.304 0
M  V30 44 H 0.7999 2.3221 -0.4663 0
M  V30 45 H 1.8395 1.4265 -1.562 0
M  V30 46 H 4.5787 -1.5384 -3.8314 0
M  V30 47 H 6.801 1.3001 -1.5235 0
M  V30 48 H 0.4629 -0.6307 -1.1645 0
M  V30 49 H -0.6058 0.2702 -0.1017 0
M  V30 50 H -1.9531 -0.1034 -3.6575 0
M  V30 51 H -1.0345 -1.2745 -2.7503 0
M  V30 52 H -0.8601 2.8188 -1.7193 0
M  V30 53 H -1.8479 2.2871 -3.042 0
M  V30 54 H -3.4672 -1.3433 -2.2017 0
M  V30 55 H -2.4916 -1.003 -0.7883 0
M  V30 56 H -2.3683 1.7584 -0.0808 0
M  V30 57 H -3.2773 2.8127 -1.1415 0
M  V30 58 H -3.999 0.9857 -2.5372 0
M  V30 59 H -7.9358 0.5298 -0.0739 0
M  V30 60 H -2.7521 -0.0511 1.3031 0
M  V30 61 H -7.5875 -0.1755 2.6269 0
M  V30 62 H -3.4093 -0.616 3.6253 0
M  V30 63 H -5.7949 -0.6806 4.2916 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 6 7
M  V30 35 1 15 17
M  V30 36 1 23 24
M  V30 37 1 29 30
M  V30 38 1 33 34
M  V30 39 1 3 35
M  V30 40 1 4 36
M  V30 41 1 5 37
M  V30 42 1 6 38
M  V30 43 1 8 39
M  V30 44 1 10 40
M  V30 45 1 10 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 13 44
M  V30 49 1 13 45
M  V30 50 1 14 46
M  V30 51 1 15 47
M  V30 52 1 16 48
M  V30 53 1 16 49
M  V30 54 1 20 50
M  V30 55 1 20 51
M  V30 56 1 21 52
M  V30 57 1 21 53
M  V30 58 1 22 54
M  V30 59 1 22 55
M  V30 60 1 23 56
M  V30 61 1 23 57
M  V30 62 1 24 58
M  V30 63 1 29 59
M  V30 64 1 31 60
M  V30 65 1 32 61
M  V30 66 1 33 62
M  V30 67 1 34 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01100

>  <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1

$$$$
DB00901
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7132 -1.2683 1.4269 0
M  V30 2 C -0.2014 -0.2357 1.8336 0
M  V30 3 O -0.1838 0.9976 1.2058 0
M  V30 4 C 0.5173 -0.1358 3.1355 0
M  V30 5 C -0.5591 1.0385 -0.1452 0
M  V30 6 C 0.6116 -1.2886 3.9254 0
M  V30 7 C 1.1094 1.052 3.5863 0
M  V30 8 C 0.3208 1.6462 -1.0444 0
M  V30 9 C -1.7927 0.5605 -0.5849 0
M  V30 10 C 1.2901 -1.2562 5.1467 0
M  V30 11 C 1.7899 1.0806 4.8075 0
M  V30 12 O 1.5172 2.2263 -0.608 0
M  V30 13 C -0.0169 1.7762 -2.3873 0
M  V30 14 C -2.1408 0.6604 -1.9428 0
M  V30 15 C 1.8956 -0.0749 5.5902 0
M  V30 16 C 2.4658 1.3153 -0.1837 0
M  V30 17 C -1.2395 1.27 -2.835 0
M  V30 18 C -3.4491 0.0705 -2.421 0 CFG=1
M  V30 19 C 2.5987 -0.033 6.915 0
M  V30 20 O 2.4204 0.0986 -0.283 0
M  V30 21 C 3.5822 2.0343 0.4884 0
M  V30 22 O -3.9491 0.7993 -3.549 0
M  V30 23 C -3.2951 -1.4202 -2.8159 0
M  V30 24 C 4.516 1.2744 1.2043 0
M  V30 25 C 3.7235 3.4269 0.4397 0
M  V30 26 N -4.5736 -1.9132 -3.3723 0
M  V30 27 C 5.5733 1.899 1.8704 0
M  V30 28 C 4.7837 4.0488 1.1063 0
M  V30 29 C -4.5426 -3.2888 -3.9108 0
M  V30 30 C 5.7073 3.2917 1.837 0
M  V30 31 C -3.5963 -3.4063 -5.1168 0
M  V30 32 C -5.9757 -3.5905 -4.3917 0
M  V30 33 C -4.1606 -4.3228 -2.839 0
M  V30 34 C 6.8632 3.9591 2.523 0
M  V30 35 H 0.1595 -2.2209 3.5912 0
M  V30 36 H 1.0555 1.9674 3.0027 0
M  V30 37 H -2.4783 0.1008 0.1222 0
M  V30 38 H 1.3463 -2.1625 5.7464 0
M  V30 39 H 2.2408 2.0131 5.142 0
M  V30 40 H 0.6589 2.2625 -3.0833 0
M  V30 41 H -1.4983 1.3599 -3.889 0
M  V30 42 H -4.2041 0.172 -1.6314 0
M  V30 43 H 1.8916 0.2368 7.7055 0
M  V30 44 H 3.0419 -1.0057 7.153 0
M  V30 45 H 3.4124 0.6996 6.9021 0
M  V30 46 H -4.5179 0.1524 -4.0145 0
M  V30 47 H -2.5085 -1.4963 -3.5738 0
M  V30 48 H -2.9919 -2.0033 -1.9398 0
M  V30 49 H 4.4237 0.1903 1.2491 0
M  V30 50 H 3.0228 4.0456 -0.1156 0
M  V30 51 H -5.2797 -1.8684 -2.6339 0
M  V30 52 H 6.2908 1.2891 2.4157 0
M  V30 53 H 4.8841 5.1312 1.051 0
M  V30 54 H -2.5448 -3.3092 -4.8273 0
M  V30 55 H -3.704 -4.3824 -5.6043 0
M  V30 56 H -3.8129 -2.6387 -5.8689 0
M  V30 57 H -6.297 -2.8797 -5.1625 0
M  V30 58 H -6.0449 -4.5961 -4.8226 0
M  V30 59 H -6.6965 -3.5375 -3.5668 0
M  V30 60 H -3.1191 -4.2141 -2.5182 0
M  V30 61 H -4.7987 -4.2326 -1.9523 0
M  V30 62 H -4.274 -5.3435 -3.2226 0
M  V30 63 H 7.7148 4.0278 1.8393 0
M  V30 64 H 6.5918 4.9673 2.8536 0
M  V30 65 H 7.1668 3.397 3.4123 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 11 15
M  V30 35 1 14 17
M  V30 36 1 28 30
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 9 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 13 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 22 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 27 52
M  V30 55 1 28 53
M  V30 56 1 31 54
M  V30 57 1 31 55
M  V30 58 1 31 56
M  V30 59 1 32 57
M  V30 60 1 32 58
M  V30 61 1 32 59
M  V30 62 1 33 60
M  V30 63 1 33 61
M  V30 64 1 33 62
M  V30 65 1 34 63
M  V30 66 1 34 64
M  V30 67 1 34 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00901

>  <SMILES>
CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C

$$$$
DB01326
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4024 -0.7423 -0.4123 0
M  V30 2 C -0.2654 -1.6222 -1.5185 0 CFG=1
M  V30 3 C -1.6437 0.6372 -1.579 0
M  V30 4 N 0.8749 -0.7706 -1.7427 0
M  V30 5 C 0.7208 -2.6428 -0.8716 0 CFG=1
M  V30 6 C -0.3474 1.2121 -2.1243 0
M  V30 7 C 0.8166 0.5199 -2.1601 0
M  V30 8 C 1.8321 -1.6326 -1.341 0
M  V30 9 N 0.6185 -2.8325 0.6016 0
M  V30 10 C -0.4884 2.6254 -2.6519 0
M  V30 11 C 2.0844 1.1548 -2.619 0
M  V30 12 O 3.0353 -1.5434 -1.2885 0
M  V30 13 C 1.2206 -3.8878 1.2471 0
M  V30 14 S -0.3663 3.8156 -1.2833 0
M  V30 15 O 2.5246 2.2366 -2.2764 0
M  V30 16 O 2.6889 0.3947 -3.5497 0
M  V30 17 O 1.8519 -4.7577 0.6446 0
M  V30 18 C 1.1199 -3.8989 2.791 0 CFG=2
M  V30 19 C -0.433 5.2911 -2.1725 0
M  V30 20 O 1.5072 -5.1684 3.313 0
M  V30 21 C -0.2664 -3.5644 3.2998 0
M  V30 22 N -0.9703 5.4806 -3.3552 0
M  V30 23 N 0.0799 6.4741 -1.7308 0
M  V30 24 C -1.3332 -4.4585 3.1175 0
M  V30 25 C -0.5155 -2.3342 3.929 0
M  V30 26 N -0.7834 6.8138 -3.6398 0
M  V30 27 N -0.1435 7.4284 -2.6524 0
M  V30 28 C 0.7795 6.7757 -0.5141 0
M  V30 29 C -2.619 -4.1268 3.5462 0
M  V30 30 C -1.8032 -2.0046 4.3557 0
M  V30 31 C -2.854 -2.8992 4.162 0
M  V30 32 H -0.7215 -1.9837 -2.4477 0
M  V30 33 H -2.2037 1.4018 -1.0315 0
M  V30 34 H -2.273 0.3001 -2.4101 0
M  V30 35 H 0.7533 -3.5983 -1.408 0
M  V30 36 H 0.0582 -2.1795 1.1455 0
M  V30 37 H 0.2688 2.8528 -3.4093 0
M  V30 38 H -1.4597 2.7344 -3.1492 0
M  V30 39 H 3.5404 0.8472 -3.7207 0
M  V30 40 H 1.8474 -3.1668 3.161 0
M  V30 41 H 2.1405 -5.5349 2.6647 0
M  V30 42 H -1.1606 -5.4252 2.647 0
M  V30 43 H 0.2916 -1.6241 4.0969 0
M  V30 44 H 1.0584 7.8329 -0.5038 0
M  V30 45 H 0.1205 6.5638 0.3313 0
M  V30 46 H 1.6809 6.16 -0.4653 0
M  V30 47 H -3.4359 -4.83 3.4052 0
M  V30 48 H -1.9868 -1.0514 4.8453 0
M  V30 49 H -3.8552 -2.6437 4.4995 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 29 31
M  V30 31 1 5 8
M  V30 32 2 6 7
M  V30 33 2 26 27
M  V30 34 1 30 31
M  V30 35 1 2 32
M  V30 36 1 3 33
M  V30 37 1 3 34
M  V30 38 1 5 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 20 41
M  V30 45 1 24 42
M  V30 46 1 25 43
M  V30 47 1 28 44
M  V30 48 1 28 45
M  V30 49 1 28 46
M  V30 50 1 29 47
M  V30 51 1 30 48
M  V30 52 1 31 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01326

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

$$$$
DB01604
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.644 0.644 -1.0467 0
M  V30 2 C 0.2515 -0.7088 -0.1374 0
M  V30 3 C 0.5371 0.6955 -2.458 0 CFG=1
M  V30 4 C 1.617 -0.8901 -0.8383 0 CFG=1
M  V30 5 C 0.3339 -0.3207 1.3424 0
M  V30 6 C -0.6017 -1.9821 -0.2679 0
M  V30 7 N 1.4356 -0.4294 -2.2009 0
M  V30 8 C 0.1329 -0.0175 -3.7811 0 CFG=1
M  V30 9 C 2.7568 -0.0912 -0.2035 0
M  V30 10 C 1.0022 -1.1831 -3.2401 0
M  V30 11 N -1.3013 -0.342 -3.9933 0
M  V30 12 O 3.0316 1.0748 -0.4554 0
M  V30 13 O 3.4006 -0.8646 0.7125 0
M  V30 14 O 1.1567 -2.3558 -3.4881 0
M  V30 15 C -2.2213 0.6446 -4.2846 0
M  V30 16 C 4.4707 -0.2167 1.403 0
M  V30 17 O -1.8951 1.8278 -4.3874 0
M  V30 18 C -3.6806 0.1398 -4.4423 0 CFG=2
M  V30 19 O 4.0087 0.5854 2.4916 0
M  V30 20 N -4.431 1.0419 -5.3331 0
M  V30 21 C -4.375 -0.0108 -3.1014 0
M  V30 22 C 3.7046 -0.1037 3.6239 0
M  V30 23 C -4.3501 1.0133 -2.1412 0
M  V30 24 C -5.0885 -1.1854 -2.812 0
M  V30 25 O 3.7707 -1.3212 3.7311 0
M  V30 26 C 3.2635 0.8462 4.7415 0
M  V30 27 C -4.9979 0.8549 -0.9149 0
M  V30 28 C -5.7381 -1.34 -1.5859 0
M  V30 29 C 3.0164 0.0431 6.0287 0
M  V30 30 C 4.3664 1.8805 5.0059 0
M  V30 31 C 1.9625 1.5465 4.3308 0
M  V30 32 C -5.6896 -0.3215 -0.6368 0
M  V30 33 H 1.0626 1.6466 -2.5825 0
M  V30 34 H 1.9152 -1.9454 -0.8739 0
M  V30 35 H 0.8781 -1.0813 1.9138 0
M  V30 36 H -0.6623 -0.234 1.7928 0
M  V30 37 H 0.8417 0.6381 1.4926 0
M  V30 38 H -1.5917 -1.8553 0.1866 0
M  V30 39 H -0.7528 -2.2815 -1.3104 0
M  V30 40 H -0.1164 -2.8216 0.2435 0
M  V30 41 H 0.5702 0.4322 -4.6813 0
M  V30 42 H -1.6257 -1.2963 -3.8804 0
M  V30 43 H 5.1699 -0.9857 1.7532 0
M  V30 44 H 5.0489 0.4228 0.7254 0
M  V30 45 H -3.6312 -0.8373 -4.9385 0
M  V30 46 H -5.4278 0.9133 -5.1687 0
M  V30 47 H -4.2168 2.0005 -5.0475 0
M  V30 48 H -3.8161 1.9427 -2.3353 0
M  V30 49 H -5.1474 -1.9901 -3.5421 0
M  V30 50 H -4.9598 1.6521 -0.1765 0
M  V30 51 H -6.2854 -2.2545 -1.3717 0
M  V30 52 H 3.9233 -0.4832 6.3482 0
M  V30 53 H 2.7008 0.6957 6.8506 0
M  V30 54 H 2.2348 -0.7115 5.8829 0
M  V30 55 H 5.3187 1.3899 5.2374 0
M  V30 56 H 4.5353 2.5233 4.1346 0
M  V30 57 H 4.1068 2.5306 5.849 0
M  V30 58 H 1.1721 0.8167 4.1226 0
M  V30 59 H 2.0965 2.1485 3.425 0
M  V30 60 H 1.6041 2.2139 5.1226 0
M  V30 61 H -6.1943 -0.4419 0.3181 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 4 7
M  V30 33 1 8 10
M  V30 34 1 28 32
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 5 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 6 39
M  V30 42 1 6 40
M  V30 43 1 8 41
M  V30 44 1 11 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 20 46
M  V30 49 1 20 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 27 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 57 1 30 55
M  V30 58 1 30 56
M  V30 59 1 30 57
M  V30 60 1 31 58
M  V30 61 1 31 59
M  V30 62 1 31 60
M  V30 63 1 32 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01604

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C

$$$$
DB01602
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8549 0.6449 2.097 0
M  V30 2 C -0.5236 -0.6349 1.8288 0
M  V30 3 C -1.0054 1.9466 1.1048 0 CFG=1
M  V30 4 C 0.6861 0.1009 1.2055 0 CFG=1
M  V30 5 C -0.2389 -1.3225 3.1689 0
M  V30 6 C -1.0897 -1.6782 0.8499 0
M  V30 7 N 0.1408 1.258 0.5248 0
M  V30 8 C -1.5242 2.1828 -0.3405 0 CFG=1
M  V30 9 C 1.7124 0.583 2.232 0
M  V30 10 C -0.3187 1.2815 -0.7527 0
M  V30 11 N -2.8594 1.636 -0.6654 0
M  V30 12 O 1.6429 1.6268 2.8688 0
M  V30 13 O 2.6931 -0.351 2.3774 0
M  V30 14 O 0.0505 0.6644 -1.7237 0
M  V30 15 C -3.5286 1.9353 -1.8343 0
M  V30 16 C 3.7473 0.0111 3.2791 0 CFG=2
M  V30 17 O -3.1254 2.7838 -2.6244 0
M  V30 18 C -4.8386 1.1211 -2.0161 0 CFG=2
M  V30 19 O 4.9263 -0.7441 2.9781 0
M  V30 20 C 3.3399 -0.3697 4.6984 0
M  V30 21 N -4.8536 -0.0403 -1.0818 0
M  V30 22 C -5.0772 0.6387 -3.434 0
M  V30 23 C 5.5801 -0.3206 1.8718 0
M  V30 24 C -4.042 0.0943 -4.212 0
M  V30 25 C -6.3746 0.6722 -3.9718 0
M  V30 26 O 5.2551 0.6156 1.1585 0
M  V30 27 O 6.664 -1.1158 1.693 0
M  V30 28 C -4.2955 -0.3835 -5.4991 0
M  V30 29 C -6.6252 0.1922 -5.2587 0
M  V30 30 C 7.4512 -0.7806 0.546 0
M  V30 31 C -5.5858 -0.3343 -6.0218 0
M  V30 32 C 8.6163 -1.7482 0.4712 0
M  V30 33 H -0.7353 2.8485 1.6612 0
M  V30 34 H 1.2021 -0.5218 0.4645 0
M  V30 35 H 0.5612 -2.0637 3.0618 0
M  V30 36 H -1.1216 -1.8554 3.543 0
M  V30 37 H 0.0638 -0.613 3.9469 0
M  V30 38 H -1.973 -2.1818 1.2607 0
M  V30 39 H -1.3769 -1.2411 -0.1119 0
M  V30 40 H -0.3425 -2.4535 0.6436 0
M  V30 41 H -1.4108 3.2213 -0.6737 0
M  V30 42 H -3.3109 0.9334 -0.0778 0
M  V30 43 H 3.9775 1.0845 3.2381 0
M  V30 44 H -5.6437 1.803 -1.714 0
M  V30 45 H 2.4476 0.1748 5.0212 0
M  V30 46 H 4.1532 -0.1711 5.4038 0
M  V30 47 H 3.1081 -1.4393 4.7574 0
M  V30 48 H -5.7713 -0.481 -1.1688 0
M  V30 49 H -4.2043 -0.7352 -1.4582 0
M  V30 50 H -3.023 0.05 -3.8302 0
M  V30 51 H -7.2011 1.0777 -3.3918 0
M  V30 52 H -3.4819 -0.7886 -6.0956 0
M  V30 53 H -7.6317 0.2318 -5.6672 0
M  V30 54 H 7.8278 0.244 0.6417 0
M  V30 55 H 6.8411 -0.8665 -0.3602 0
M  V30 56 H -5.7796 -0.7028 -7.0256 0
M  V30 57 H 9.2493 -1.5305 -0.3934 0
M  V30 58 H 9.2254 -1.689 1.3794 0
M  V30 59 H 8.2565 -2.7796 0.3957 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 4 7
M  V30 33 1 8 10
M  V30 34 1 29 31
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 5 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 6 39
M  V30 42 1 6 40
M  V30 43 1 8 41
M  V30 44 1 11 42
M  V30 45 1 16 43
M  V30 46 1 18 44
M  V30 47 1 20 45
M  V30 48 1 20 46
M  V30 49 1 20 47
M  V30 50 1 21 48
M  V30 51 1 21 49
M  V30 52 1 24 50
M  V30 53 1 25 51
M  V30 54 1 28 52
M  V30 55 1 29 53
M  V30 56 1 30 54
M  V30 57 1 30 55
M  V30 58 1 31 56
M  V30 59 1 32 57
M  V30 60 1 32 58
M  V30 61 1 32 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 4 8 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01602

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC

$$$$
DB01348
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.9241 0.1622 -3.3307 0
M  V30 2 C -2.0053 1.6896 -2.9264 0
M  V30 3 C -4.4354 0.9876 -3.8771 0
M  V30 4 S -3.2338 3.0073 -2.5256 0
M  V30 5 C -0.9958 1.4813 -1.784 0
M  V30 6 C -1.1062 2.121 -4.0972 0
M  V30 7 C -4.7424 2.0496 -2.843 0
M  V30 8 N 0.1285 2.3613 -2.0924 0
M  V30 9 C 0.0158 2.9291 -3.4346 0 CFG=2
M  V30 10 C 1.2597 2.5726 -1.3295 0
M  V30 11 C -0.293 4.4308 -3.4711 0
M  V30 12 O 2.2103 3.2208 -1.7741 0
M  V30 13 C 1.2804 1.9626 0.0987 0 CFG=1
M  V30 14 O -0.4561 5.0905 -4.4885 0
M  V30 15 O -0.4011 5.0221 -2.2638 0
M  V30 16 N 1.4284 0.4971 -0.0302 0
M  V30 17 C 2.3928 2.6105 0.9247 0
M  V30 18 C 1.2208 -0.2488 1.235 0 CFG=2
M  V30 19 C 2.5544 -0.4079 1.981 0
M  V30 20 C 0.6639 -1.6322 0.8656 0
M  V30 21 O 3.6454 -0.5187 1.4346 0
M  V30 22 O 2.3462 -0.4125 3.3278 0
M  V30 23 C 0.2267 -2.4406 2.0926 0
M  V30 24 C 3.5414 -0.5567 4.1045 0
M  V30 25 C -0.4323 -3.738 1.6947 0
M  V30 26 C 3.1541 -0.5578 5.5704 0
M  V30 27 C -1.8229 -3.8113 1.5393 0
M  V30 28 C 0.3413 -4.8797 1.4465 0
M  V30 29 C -2.4288 -5.0081 1.1537 0
M  V30 30 C -0.2665 -6.0754 1.061 0
M  V30 31 C -1.651 -6.1397 0.9158 0
M  V30 32 H -4.2781 1.422 -4.8703 0
M  V30 33 H -5.2524 0.2639 -3.9514 0
M  V30 34 H -1.3965 1.6966 -0.7887 0
M  V30 35 H -0.5995 0.4596 -1.7815 0
M  V30 36 H -1.6364 2.6675 -4.8854 0
M  V30 37 H -0.647 1.24 -4.5671 0
M  V30 38 H -5.5344 2.7185 -3.1933 0
M  V30 39 H -5.0806 1.6027 -1.9013 0
M  V30 40 H 0.969 2.7951 -3.9597 0
M  V30 41 H 0.3187 2.2058 0.5657 0
M  V30 42 H -0.5817 5.9608 -2.4734 0
M  V30 43 H 2.3696 0.2871 -0.3838 0
M  V30 44 H 2.3158 3.7032 0.8859 0
M  V30 45 H 3.3855 2.3406 0.5473 0
M  V30 46 H 2.3323 2.3202 1.9779 0
M  V30 47 H 0.5015 0.284 1.8684 0
M  V30 48 H 1.4124 -2.2043 0.3002 0
M  V30 49 H -0.2005 -1.5057 0.199 0
M  V30 50 H 1.0847 -2.6668 2.7366 0
M  V30 51 H -0.4678 -1.8524 2.7057 0
M  V30 52 H 4.2176 0.2809 3.9004 0
M  V30 53 H 4.0351 -1.5016 3.8519 0
M  V30 54 H 4.0364 -0.6664 6.2072 0
M  V30 55 H 2.6397 0.3723 5.834 0
M  V30 56 H 2.4597 -1.3772 5.7848 0
M  V30 57 H -2.4435 -2.9357 1.7154 0
M  V30 58 H 1.4235 -4.8438 1.5495 0
M  V30 59 H -3.5081 -5.0568 1.0359 0
M  V30 60 H 0.341 -6.9562 0.8711 0
M  V30 61 H -2.1233 -7.0706 0.614 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 4 7
M  V30 32 1 8 9
M  V30 33 1 30 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 5 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 7 38
M  V30 41 1 7 39
M  V30 42 1 9 40
M  V30 43 1 13 41
M  V30 44 1 15 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 17 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 20 48
M  V30 51 1 20 49
M  V30 52 1 23 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 30 60
M  V30 63 1 31 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01348

>  <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2

$$$$
DB01013
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3957 -2.9288 0.2438 0
M  V30 2 C 2.7441 -3.5565 0.4133 0
M  V30 3 C 2.0421 -2.8578 1.5625 0
M  V30 4 O 2.5646 -2.8202 2.6801 0
M  V30 5 C 0.6933 -2.132 1.2486 0 CFG=2
M  V30 6 O -0.0509 -2.7944 0.1825 0
M  V30 7 C 0.9593 -0.6446 0.7549 0 CFG=2
M  V30 8 C -0.3356 -1.9279 2.4394 0 CFG=2
M  V30 9 C -0.3881 -4.1033 0.3373 0
M  V30 10 C -0.4442 -0.0262 0.9556 0 CFG=1
M  V30 11 C 1.3231 -0.489 -0.7407 0
M  V30 12 C 2.0419 0.0266 1.6445 0
M  V30 13 C -0.7983 -0.4493 2.3741 0
M  V30 14 C 0.0911 -2.295 3.8548 0
M  V30 15 O -0.0127 -4.8093 1.2598 0
M  V30 16 C -1.2481 -4.569 -0.8054 0
M  V30 17 C -0.53 1.4651 0.5858 0 CFG=1
M  V30 18 C 1.1734 0.9462 -1.2973 0 CFG=1
M  V30 19 C -0.4195 -4.7767 -2.0572 0
M  V30 20 C -0.181 1.6299 -0.9302 0 CFG=1
M  V30 21 C -1.9382 2.0123 0.892 0
M  V30 22 O 2.3349 1.7086 -0.9928 0
M  V30 23 F -1.1389 0.8853 -1.6064 0
M  V30 24 C -0.3539 3.1234 -1.4274 0 CFG=2
M  V30 25 C -2.1199 3.4533 0.4269 0
M  V30 26 C -1.7679 3.5861 -1.0321 0
M  V30 27 C -0.1517 3.2199 -2.9382 0
M  V30 28 C 0.654 4.1132 -0.7985 0
M  V30 29 C -2.6779 4.0388 -1.9132 0
M  V30 30 C -1.0618 3.6704 -3.812 0
M  V30 31 C -2.3898 4.125 -3.3595 0
M  V30 32 O -3.2201 4.5556 -4.1497 0
M  V30 33 H 2.2395 -3.3859 -0.538 0
M  V30 34 H 2.7863 -4.6303 0.6122 0
M  V30 35 H -1.231 -2.5297 2.2318 0
M  V30 36 H -1.1569 -0.5464 0.2956 0
M  V30 37 H 2.3474 -0.8394 -0.9101 0
M  V30 38 H 0.6704 -1.1294 -1.3463 0
M  V30 39 H 2.0026 1.1154 1.6307 0
M  V30 40 H 3.0477 -0.2641 1.3232 0
M  V30 41 H 1.951 -0.2505 2.6983 0
M  V30 42 H -1.8739 -0.3738 2.5677 0
M  V30 43 H -0.2877 0.1746 3.1163 0
M  V30 44 H 0.3639 -3.3527 3.9207 0
M  V30 45 H 0.9296 -1.6877 4.207 0
M  V30 46 H -0.7381 -2.1316 4.5527 0
M  V30 47 H -2.0461 -3.8377 -0.9739 0
M  V30 48 H -1.7328 -5.5061 -0.51 0
M  V30 49 H 0.1782 2.0383 1.1913 0
M  V30 50 H 1.1942 0.8284 -2.3874 0
M  V30 51 H -1.0456 -5.1529 -2.8719 0
M  V30 52 H 0.3851 -5.4978 -1.8794 0
M  V30 53 H 0.0418 -3.8394 -2.3857 0
M  V30 54 H -2.1294 1.9695 1.9708 0
M  V30 55 H -2.6967 1.379 0.4129 0
M  V30 56 H 2.3352 1.9701 -0.0601 0
M  V30 57 H -3.1563 3.7587 0.6167 0
M  V30 58 H -1.4902 4.1236 1.0232 0
M  V30 59 H 0.8188 2.9203 -3.3299 0
M  V30 60 H 0.3462 5.1534 -0.9709 0
M  V30 61 H 1.656 4.0207 -1.2305 0
M  V30 62 H 0.7516 3.985 0.2835 0
M  V30 63 H -3.6757 4.3485 -1.6232 0
M  V30 64 H -0.8684 3.7313 -4.8761 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 2 31 32
M  V30 32 1 10 13
M  V30 33 1 18 20
M  V30 34 1 25 26
M  V30 35 1 30 31
M  V30 36 1 2 33
M  V30 37 1 2 34
M  V30 38 1 8 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 14 45
M  V30 49 1 14 46
M  V30 50 1 16 47
M  V30 51 1 16 48
M  V30 52 1 17 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 19 52
M  V30 56 1 19 53
M  V30 57 1 21 54
M  V30 58 1 21 55
M  V30 59 1 22 56
M  V30 60 1 25 57
M  V30 61 1 25 58
M  V30 62 1 27 59
M  V30 63 1 28 60
M  V30 64 1 28 61
M  V30 65 1 28 62
M  V30 66 1 29 63
M  V30 67 1 30 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 5 7 8 10 17 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01013

>  <SMILES>
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB00921
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3714 -0.2419 -3.3099 0
M  V30 2 C 0.0778 -0.3167 -3.7544 0
M  V30 3 C 1.3192 -0.3593 -1.8519 0 CFG=1
M  V30 4 C -0.3657 -0.1248 -5.045 0
M  V30 5 C -0.8281 -0.4659 -2.7325 0
M  V30 6 C 1.8127 0.9101 -1.0553 0 CFG=2
M  V30 7 C -0.1352 -0.6499 -1.436 0 CFG=2
M  V30 8 O 0.5323 0.0084 -6.0591 0
M  V30 9 C -1.7444 -0.0313 -5.2737 0
M  V30 10 C -2.1857 -0.2318 -2.8911 0
M  V30 11 O 3.1968 1.2253 -1.2658 0
M  V30 12 C 1.6377 0.5237 0.4955 0 CFG=1
M  V30 13 C 0.9048 2.1085 -1.4181 0
M  V30 14 C -0.7207 0.4013 -0.4694 0 CFG=1
M  V30 15 C -0.3018 -2.0895 -0.9121 0
M  V30 16 C -2.6525 -0.0554 -4.1944 0
M  V30 17 C -3.024 0.0243 -1.6552 0
M  V30 18 C 3.6389 1.3652 -2.6089 0
M  V30 19 C 2.5114 1.2914 1.5743 0 CFG=2
M  V30 20 C 0.1253 0.4095 0.8295 0
M  V30 21 C -0.5523 1.8527 -1.0182 0
M  V30 22 C -2.2244 0.0024 -0.2865 0 CFG=1
M  V30 23 C -1.7234 -2.3988 -0.4296 0
M  V30 24 O 3.8931 1.1153 1.1879 0
M  V30 25 C 2.4373 0.7139 3.0684 0
M  V30 26 C 2.2601 2.8073 1.5335 0
M  V30 27 N -2.2711 -1.3153 0.3975 0
M  V30 28 C 2.6279 -0.8219 3.0837 0
M  V30 29 C 1.1268 1.0408 3.8142 0
M  V30 30 C 3.589 1.291 3.9441 0
M  V30 31 C -3.6042 -1.6315 0.9231 0
M  V30 32 C -3.4844 -2.606 2.0611 0
M  V30 33 C -4.3187 -2.4367 3.3076 0
M  V30 34 C -2.8368 -2.1931 3.3604 0
M  V30 35 H 1.9891 -1.1966 -1.616 0
M  V30 36 H 0.0493 0.1244 -6.892 0
M  V30 37 H -2.1303 0.1261 -6.2767 0
M  V30 38 H 2.0436 -0.4979 0.5359 0
M  V30 39 H 0.9423 2.3023 -2.4966 0
M  V30 40 H 1.2593 3.0411 -0.9727 0
M  V30 41 H -0.0253 -2.8195 -1.6842 0
M  V30 42 H 0.3897 -2.2577 -0.0765 0
M  V30 43 H -3.7093 0.1206 -4.3813 0
M  V30 44 H -3.4492 1.032 -1.7573 0
M  V30 45 H -3.8736 -0.6661 -1.6391 0
M  V30 46 H 4.6335 1.8202 -2.5838 0
M  V30 47 H 2.9877 2.0165 -3.1953 0
M  V30 48 H 3.7432 0.3851 -3.08 0
M  V30 49 H -0.04 -0.4957 1.4215 0
M  V30 50 H -0.206 1.2474 1.4511 0
M  V30 51 H -0.853 2.5787 -0.251 0
M  V30 52 H -1.2004 2.0723 -1.8723 0
M  V30 53 H -2.6826 0.7434 0.3825 0
M  V30 54 H -2.3718 -2.6106 -1.2883 0
M  V30 55 H -1.6717 -3.3295 0.1469 0
M  V30 56 H 3.9463 1.2847 0.2233 0
M  V30 57 H 2.8055 3.3348 2.3207 0
M  V30 58 H 2.6429 3.246 0.6073 0
M  V30 59 H 1.2012 3.0583 1.6343 0
M  V30 60 H 3.5481 -1.1168 2.5683 0
M  V30 61 H 2.6922 -1.2015 4.1105 0
M  V30 62 H 1.7911 -1.3439 2.6109 0
M  V30 63 H 0.2741 0.4737 3.4374 0
M  V30 64 H 1.2082 0.779 4.8766 0
M  V30 65 H 0.8848 2.1066 3.769 0
M  V30 66 H 3.5759 0.8509 4.9491 0
M  V30 67 H 4.5758 1.0763 3.5215 0
M  V30 68 H 3.5023 2.3731 4.0773 0
M  V30 69 H -4.266 -2.0419 0.1515 0
M  V30 70 H -4.0855 -0.7198 1.2988 0
M  V30 71 H -3.3209 -3.6206 1.7168 0
M  V30 72 H -4.9738 -1.5771 3.3898 0
M  V30 73 H -4.7014 -3.331 3.7864 0
M  V30 74 H -2.4867 -1.1713 3.4558 0
M  V30 75 H -2.2136 -2.922 3.8649 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 5 7
M  V30 35 1 10 16
M  V30 36 1 14 20
M  V30 37 1 14 21
M  V30 38 1 17 22
M  V30 39 1 23 27
M  V30 40 1 33 34
M  V30 41 1 3 35
M  V30 42 1 8 36
M  V30 43 1 9 37
M  V30 44 1 12 38
M  V30 45 1 13 39
M  V30 46 1 13 40
M  V30 47 1 15 41
M  V30 48 1 15 42
M  V30 49 1 16 43
M  V30 50 1 17 44
M  V30 51 1 17 45
M  V30 52 1 18 46
M  V30 53 1 18 47
M  V30 54 1 18 48
M  V30 55 1 20 49
M  V30 56 1 20 50
M  V30 57 1 21 51
M  V30 58 1 21 52
M  V30 59 1 22 53
M  V30 60 1 23 54
M  V30 61 1 23 55
M  V30 62 1 24 56
M  V30 63 1 26 57
M  V30 64 1 26 58
M  V30 65 1 26 59
M  V30 66 1 28 60
M  V30 67 1 28 61
M  V30 68 1 28 62
M  V30 69 1 29 63
M  V30 70 1 29 64
M  V30 71 1 29 65
M  V30 72 1 30 66
M  V30 73 1 30 67
M  V30 74 1 30 68
M  V30 75 1 31 69
M  V30 76 1 31 70
M  V30 77 1 32 71
M  V30 78 1 33 72
M  V30 79 1 33 73
M  V30 80 1 34 74
M  V30 81 1 34 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 6 7 12 14 19 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00921

>  <SMILES>
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

$$$$
DB01003
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.6468 -2.0248 -0.6475 0
M  V30 2 C -3.0845 -3.0123 -1.1045 0
M  V30 3 C -1.7889 -2.9675 -1.8124 0
M  V30 4 C -3.6978 -4.339 -0.9329 0
M  V30 5 C -1.2122 -4.1791 -2.1941 0
M  V30 6 C -1.118 -1.7691 -2.0841 0
M  V30 7 C -3.0466 -5.4287 -1.361 0
M  V30 8 O -1.8039 -5.3969 -1.9723 0
M  V30 9 C 0.0264 -4.2009 -2.839 0
M  V30 10 O -1.708 -0.5729 -1.7821 0
M  V30 11 C 0.1156 -1.7899 -2.7432 0
M  V30 12 C -3.6441 -6.7759 -1.1865 0
M  V30 13 C 0.6906 -3.0059 -3.1124 0
M  V30 14 C -0.9337 0.2046 -0.851 0
M  V30 15 O -3.1277 -7.8246 -1.5319 0
M  V30 16 O -4.8522 -6.7696 -0.5952 0
M  V30 17 C -1.9179 1.024 -0.0069 0
M  V30 18 O -2.7278 0.1497 0.7918 0
M  V30 19 C -1.1923 1.9965 0.9246 0
M  V30 20 O -0.4465 2.9444 0.1486 0
M  V30 21 C 0.2957 3.7547 0.965 0
M  V30 22 C 1.6365 3.4878 1.2691 0
M  V30 23 C -0.3122 4.9275 1.426 0
M  V30 24 C 2.3503 2.2845 0.794 0
M  V30 25 C 2.346 4.3922 2.0619 0
M  V30 26 C 0.4026 5.8212 2.2216 0
M  V30 27 O 1.8337 1.3998 0.1247 0
M  V30 28 C 3.7663 2.1601 1.1759 0
M  V30 29 O 3.6609 4.2179 2.4136 0
M  V30 30 C 1.7318 5.5522 2.5421 0
M  V30 31 C 4.331 3.102 1.9425 0
M  V30 32 C 5.7556 2.9893 2.3425 0
M  V30 33 O 6.3565 3.7898 3.038 0
M  V30 34 O 6.3754 1.8945 1.8665 0
M  V30 35 H -4.6646 -4.3618 -0.4455 0
M  V30 36 H 0.4717 -5.1486 -3.1327 0
M  V30 37 H 0.6264 -0.8602 -2.9822 0
M  V30 38 H 1.6511 -3.0198 -3.622 0
M  V30 39 H -0.3422 -0.4466 -0.1939 0
M  V30 40 H -0.2715 0.8594 -1.4261 0
M  V30 41 H -5.0981 -7.7181 -0.5577 0
M  V30 42 H -2.5925 1.5763 -0.6718 0
M  V30 43 H -3.1103 -0.5208 0.1781 0
M  V30 44 H -0.5361 1.4377 1.6056 0
M  V30 45 H -1.934 2.5193 1.5431 0
M  V30 46 H -1.344 5.1452 1.1597 0
M  V30 47 H -0.0735 6.7292 2.584 0
M  V30 48 H 4.2871 1.2842 0.8097 0
M  V30 49 H 2.2928 6.2508 3.159 0
M  V30 50 H 7.2879 1.9738 2.2175 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 8
M  V30 35 1 11 13
M  V30 36 1 26 30
M  V30 37 1 29 31
M  V30 38 1 4 35
M  V30 39 1 9 36
M  V30 40 1 11 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 23 46
M  V30 50 1 26 47
M  V30 51 1 28 48
M  V30 52 1 30 49
M  V30 53 1 34 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01003

>  <SMILES>
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O

$$$$
DB01149
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6321 5.1084 1.8335 0
M  V30 2 C 6.9521 5.1542 2.2125 0
M  V30 3 C 6.1626 4.02 1.9973 0
M  V30 4 C 6.3972 6.3186 2.7308 0
M  V30 5 C 4.7931 4.0161 2.3027 0
M  V30 6 C 5.0405 6.3469 3.0314 0
M  V30 7 N 3.9805 2.906 2.093 0
M  V30 8 C 4.2542 5.2091 2.8157 0
M  V30 9 C 4.4047 1.8324 1.1786 0
M  V30 10 C 3.1302 2.4461 3.2082 0
M  V30 11 C 3.2037 0.9675 0.7279 0
M  V30 12 C 1.9678 1.5653 2.6971 0
M  V30 13 N 2.4167 0.426 1.8606 0
M  V30 14 C 1.2452 -0.3424 1.3993 0
M  V30 15 C 1.6336 -1.6771 0.7502 0
M  V30 16 C 0.4122 -2.5466 0.4508 0
M  V30 17 N -0.4507 -1.97 -0.5526 0
M  V30 18 N -0.123 -1.9371 -1.8847 0
M  V30 19 C -1.6749 -1.3362 -0.3355 0
M  V30 20 C -1.1291 -1.3246 -2.4411 0
M  V30 21 O -2.2253 -1.1437 0.7365 0
M  V30 22 N -2.0971 -0.9405 -1.5829 0
M  V30 23 C -1.2296 -1.0325 -3.914 0
M  V30 24 C -3.3562 -0.2575 -1.8381 0
M  V30 25 C -0.0857 -1.6132 -4.7246 0
M  V30 26 C -4.4786 -1.2315 -2.2127 0
M  V30 27 O -4.8172 -2.0127 -1.0687 0
M  V30 28 C -5.77 -2.9792 -1.2268 0
M  V30 29 C -6.51 -3.2244 -2.3842 0
M  V30 30 C -5.9921 -3.7658 -0.0934 0
M  V30 31 C -7.4596 -4.2512 -2.4047 0
M  V30 32 C -6.9392 -4.7907 -0.1129 0
M  V30 33 C -7.6736 -5.0337 -1.2709 0
M  V30 34 H 6.6417 3.128 1.6063 0
M  V30 35 H 7.01 7.1999 2.8962 0
M  V30 36 H 4.5862 7.2524 3.4249 0
M  V30 37 H 3.1896 5.2778 3.0266 0
M  V30 38 H 5.1482 1.1961 1.6754 0
M  V30 39 H 4.8633 2.2544 0.2757 0
M  V30 40 H 2.6914 3.2789 3.7677 0
M  V30 41 H 3.7458 1.8718 3.9127 0
M  V30 42 H 3.6061 0.1489 0.122 0
M  V30 43 H 2.5586 1.5721 0.0758 0
M  V30 44 H 1.2697 2.1968 2.1304 0
M  V30 45 H 1.4267 1.1841 3.5719 0
M  V30 46 H 0.6385 0.2582 0.71 0
M  V30 47 H 0.6115 -0.5703 2.2665 0
M  V30 48 H 2.1885 -1.5068 -0.1789 0
M  V30 49 H 2.2953 -2.2313 1.4274 0
M  V30 50 H -0.1678 -2.7107 1.3659 0
M  V30 51 H 0.7361 -3.5263 0.0822 0
M  V30 52 H -1.2574 0.0552 -4.0445 0
M  V30 53 H -2.1807 -1.4269 -4.2863 0
M  V30 54 H -3.2033 0.4497 -2.6591 0
M  V30 55 H -3.6348 0.2984 -0.936 0
M  V30 56 H -0.2125 -1.3754 -5.7854 0
M  V30 57 H -0.0433 -2.7026 -4.6218 0
M  V30 58 H 0.8767 -1.2058 -4.3977 0
M  V30 59 H -5.3523 -0.6481 -2.5267 0
M  V30 60 H -4.1521 -1.8821 -3.032 0
M  V30 61 H -6.3777 -2.6364 -3.2854 0
M  V30 62 H -5.419 -3.5773 0.8119 0
M  V30 63 H -8.0345 -4.4399 -3.3078 0
M  V30 64 H -7.1011 -5.3959 0.775 0
M  V30 65 H -8.4122 -5.8309 -1.2895 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 6 8
M  V30 34 1 12 13
M  V30 35 1 20 22
M  V30 36 1 32 33
M  V30 37 1 3 34
M  V30 38 1 4 35
M  V30 39 1 6 36
M  V30 40 1 8 37
M  V30 41 1 9 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 12 45
M  V30 49 1 14 46
M  V30 50 1 14 47
M  V30 51 1 15 48
M  V30 52 1 15 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 23 52
M  V30 56 1 23 53
M  V30 57 1 24 54
M  V30 58 1 24 55
M  V30 59 1 25 56
M  V30 60 1 25 57
M  V30 61 1 25 58
M  V30 62 1 26 59
M  V30 63 1 26 60
M  V30 64 1 29 61
M  V30 65 1 30 62
M  V30 66 1 31 63
M  V30 67 1 32 64
M  V30 68 1 33 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01149

>  <SMILES>
CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1

$$$$
DB00955
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1579 2.1333 -4.4285 0
M  V30 2 C 0.7849 3.3042 -4.8173 0
M  V30 3 C 1.0262 1.0427 -4.0807 0 CFG=2
M  V30 4 C 2.073 3.3526 -5.1967 0
M  V30 5 C -0.0943 4.5297 -4.7462 0
M  V30 6 O 1.6575 1.2293 -2.7995 0
M  V30 7 C 2.1245 0.8422 -5.1599 0 CFG=1
M  V30 8 C 2.944 2.1363 -5.2792 0
M  V30 9 N -0.8152 4.6104 -3.4767 0
M  V30 10 C 0.7152 1.2428 -1.7091 0 CFG=1
M  V30 11 N 3.0266 -0.3004 -4.8902 0
M  V30 12 C 0.6512 -0.1482 -1.0548 0 CFG=2
M  V30 13 C 1.2298 2.2815 -0.6846 0 CFG=1
M  V30 14 O 0.1232 -1.11 -1.984 0
M  V30 15 C -0.221 -0.1376 0.2161 0 CFG=1
M  V30 16 N 1.2759 3.6272 -1.2826 0
M  V30 17 C 0.3594 2.3106 0.5719 0
M  V30 18 O -0.1001 -1.4392 0.823 0
M  V30 19 C 0.2849 0.9241 1.2299 0 CFG=1
M  V30 20 C -1.2415 -2.2826 0.6418 0 CFG=1
M  V30 21 N -0.6112 0.9522 2.4095 0
M  V30 22 O -0.7885 -3.6158 0.3743 0
M  V30 23 C -2.1707 -2.2596 1.8753 0 CFG=2
M  V30 24 C 0.0743 1.3977 3.6242 0
M  V30 25 C -0.0093 -4.1545 1.4524 0
M  V30 26 O -2.6567 -0.9342 2.1163 0
M  V30 27 C -1.4189 -2.8403 3.1054 0 CFG=2
M  V30 28 C -0.9018 1.3906 4.7909 0
M  V30 29 C -0.8414 -4.2525 2.7487 0 CFG=1
M  V30 30 N -2.1738 -2.7376 4.3826 0
M  V30 31 O -1.9028 -5.1944 2.5117 0
M  V30 32 C 0.0249 -4.8283 3.8709 0
M  V30 33 C -3.5014 -3.3327 4.3722 0
M  V30 34 H 0.407 0.1406 -4.0533 0
M  V30 35 H 2.5284 4.3016 -5.467 0
M  V30 36 H 0.4942 5.4449 -4.8723 0
M  V30 37 H -0.8217 4.4973 -5.5648 0
M  V30 38 H 1.6296 0.664 -6.1236 0
M  V30 39 H 3.695 2.2033 -4.4816 0
M  V30 40 H 3.4875 2.139 -6.2316 0
M  V30 41 H -1.3823 3.7656 -3.4002 0
M  V30 42 H -0.1372 4.5161 -2.7106 0
M  V30 43 H -0.282 1.5325 -2.0663 0
M  V30 44 H 3.4102 -0.164 -3.9512 0
M  V30 45 H 2.4597 -1.1459 -4.8119 0
M  V30 46 H 1.6666 -0.4931 -0.8206 0
M  V30 47 H 2.2605 2.0215 -0.4089 0
M  V30 48 H 0.2028 -1.9803 -1.5464 0
M  V30 49 H -1.2659 0.073 -0.0498 0
M  V30 50 H 1.8098 4.2521 -0.6783 0
M  V30 51 H 1.8158 3.5501 -2.1515 0
M  V30 52 H -0.6516 2.6546 0.3122 0
M  V30 53 H 0.7682 3.0409 1.2815 0
M  V30 54 H 1.2876 0.6141 1.5551 0
M  V30 55 H -1.8096 -1.9698 -0.2415 0
M  V30 56 H -1.4011 1.5789 2.2251 0
M  V30 57 H -3.0426 -2.8841 1.6498 0
M  V30 58 H 0.4765 2.4087 3.501 0
M  V30 59 H 0.906 0.7234 3.857 0
M  V30 60 H 0.3003 -5.1551 1.1299 0
M  V30 61 H 0.9001 -3.5589 1.5918 0
M  V30 62 H -1.9056 -0.4411 2.5159 0
M  V30 63 H -0.5544 -2.1849 3.283 0
M  V30 64 H -1.7403 2.0722 4.6117 0
M  V30 65 H -1.3058 0.3873 4.9633 0
M  V30 66 H -0.3962 1.7119 5.7072 0
M  V30 67 H -1.6338 -3.16 5.1353 0
M  V30 68 H -2.1913 -5.0873 1.5861 0
M  V30 69 H 0.4717 -5.7813 3.564 0
M  V30 70 H -0.5703 -5.0519 4.7626 0
M  V30 71 H 0.8332 -4.144 4.1481 0
M  V30 72 H -3.9704 -3.16 5.3469 0
M  V30 73 H -4.1574 -2.8747 3.6273 0
M  V30 74 H -3.4734 -4.414 4.2205 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 7 8
M  V30 34 1 17 19
M  V30 35 1 27 29
M  V30 36 1 3 34
M  V30 37 1 4 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 7 38
M  V30 41 1 8 39
M  V30 42 1 8 40
M  V30 43 1 9 41
M  V30 44 1 9 42
M  V30 45 1 10 43
M  V30 46 1 11 44
M  V30 47 1 11 45
M  V30 48 1 12 46
M  V30 49 1 13 47
M  V30 50 1 14 48
M  V30 51 1 15 49
M  V30 52 1 16 50
M  V30 53 1 16 51
M  V30 54 1 17 52
M  V30 55 1 17 53
M  V30 56 1 19 54
M  V30 57 1 20 55
M  V30 58 1 21 56
M  V30 59 1 23 57
M  V30 60 1 24 58
M  V30 61 1 24 59
M  V30 62 1 25 60
M  V30 63 1 25 61
M  V30 64 1 26 62
M  V30 65 1 27 63
M  V30 66 1 28 64
M  V30 67 1 28 65
M  V30 68 1 28 66
M  V30 69 1 30 67
M  V30 70 1 31 68
M  V30 71 1 32 69
M  V30 72 1 32 70
M  V30 73 1 32 71
M  V30 74 1 33 72
M  V30 75 1 33 73
M  V30 76 1 33 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 3 7 10 12 13 15 19 20 23 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00955

>  <SMILES>
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O

$$$$
DB01621
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3779 2.108 -2.6761 0
M  V30 2 O 1.6173 2.0268 -1.2496 0
M  V30 3 O 2.4564 1.9514 -3.6277 0
M  V30 4 N 0.6112 3.6117 -2.9714 0
M  V30 5 C 0.1187 0.9366 -3.1141 0
M  V30 6 C -0.5425 3.9088 -2.0922 0
M  V30 7 C 1.5638 4.7441 -3.0172 0
M  V30 8 C -0.392 0.0572 -2.1499 0
M  V30 9 C -0.3521 0.9141 -4.4188 0
M  V30 10 C -1.413 -0.872 -2.4492 0
M  V30 11 C -1.3603 0.0159 -4.7435 0
M  V30 12 N -1.9407 -1.7611 -1.467 0
M  V30 13 C -1.8965 -0.8602 -3.7756 0
M  V30 14 C -3.0998 -2.5768 -1.6252 0
M  V30 15 C -1.1681 -1.9181 -0.2072 0
M  V30 16 S -3.1877 -1.9287 -4.3632 0
M  V30 17 C -3.7398 -2.7214 -2.8729 0
M  V30 18 C -3.6854 -3.2762 -0.5441 0
M  V30 19 C -1.6434 -0.9324 0.8719 0
M  V30 20 C -4.8798 -3.5388 -3.0159 0
M  V30 21 C -4.8208 -4.0833 -0.6899 0
M  V30 22 C -0.9401 -1.1627 2.2157 0
M  V30 23 C -5.4185 -4.2183 -1.9303 0
M  V30 24 N 0.525 -1.0658 2.1367 0
M  V30 25 C 1.1446 -1.6627 3.3316 0
M  V30 26 C 0.9765 0.3258 1.9642 0
M  V30 27 C 2.6724 -1.6492 3.2307 0
M  V30 28 C 2.4979 0.3925 1.8084 0
M  V30 29 C 3.2392 -0.2404 2.9943 0
M  V30 30 C 3.1778 0.6022 4.2832 0
M  V30 31 C 3.8973 1.9417 4.1709 0
M  V30 32 O 3.8652 2.5816 5.4412 0
M  V30 33 H -1.284 3.1071 -2.129 0
M  V30 34 H -0.2213 4.0631 -1.0578 0
M  V30 35 H -1.043 4.8192 -2.4386 0
M  V30 36 H 2.3148 4.5828 -3.7957 0
M  V30 37 H 2.0581 4.8806 -2.0505 0
M  V30 38 H 1.0336 5.668 -3.2707 0
M  V30 39 H 0.0248 0.1283 -1.1518 0
M  V30 40 H 0.0507 1.5869 -5.1717 0
M  V30 41 H -1.7365 1.0E-4 -5.7653 0
M  V30 42 H -0.093 -1.8091 -0.3952 0
M  V30 43 H -1.2288 -2.9493 0.1636 0
M  V30 44 H -3.2846 -3.2088 0.4615 0
M  V30 45 H -2.7226 -1.0414 1.0322 0
M  V30 46 H -1.5103 0.1026 0.5413 0
M  V30 47 H -5.3576 -3.6473 -3.9878 0
M  V30 48 H -5.232 -4.6014 0.1728 0
M  V30 49 H -1.3371 -0.4642 2.9636 0
M  V30 50 H -1.2219 -2.1691 2.5529 0
M  V30 51 H -6.2981 -4.8431 -2.0552 0
M  V30 52 H 0.8286 -2.709 3.4256 0
M  V30 53 H 0.8178 -1.1462 4.2428 0
M  V30 54 H 0.5373 0.7603 1.0619 0
M  V30 55 H 0.6524 0.9512 2.8052 0
M  V30 56 H 3.1057 -2.0892 4.1367 0
M  V30 57 H 2.977 -2.2967 2.3974 0
M  V30 58 H 2.8085 1.4308 1.6549 0
M  V30 59 H 2.7799 -0.1432 0.8916 0
M  V30 60 H 4.2972 -0.3458 2.7209 0
M  V30 61 H 2.1429 0.7796 4.5982 0
M  V30 62 H 3.6339 0.0372 5.1072 0
M  V30 63 H 4.9428 1.8006 3.8798 0
M  V30 64 H 3.4088 2.6022 3.4498 0
M  V30 65 H 4.3538 3.4175 5.3499 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 11 13
M  V30 33 1 16 17
M  V30 34 1 21 23
M  V30 35 1 28 29
M  V30 36 1 6 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 7 36
M  V30 40 1 7 37
M  V30 41 1 7 38
M  V30 42 1 8 39
M  V30 43 1 9 40
M  V30 44 1 11 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 22 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 60 1 27 57
M  V30 61 1 28 58
M  V30 62 1 28 59
M  V30 63 1 29 60
M  V30 64 1 30 61
M  V30 65 1 30 62
M  V30 66 1 31 63
M  V30 67 1 31 64
M  V30 68 1 32 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01621

>  <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1

$$$$
DB01712
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.8691 -0.4061 -2.0318 0
M  V30 2 O 2.547 -0.1111 -3.2752 0
M  V30 3 O 0.4859 -0.8313 -2.0078 0
M  V30 4 N 2.0299 0.9126 -0.9962 0
M  V30 5 C 2.8214 -1.6621 -1.2 0
M  V30 6 C 1.206 0.9191 0.2443 0 CFG=2
M  V30 7 C 3.2873 1.6815 -0.9895 0
M  V30 8 C 4.2065 -1.7047 -1.3766 0
M  V30 9 C 2.1734 -2.6228 -0.4183 0
M  V30 10 C -0.1833 1.4984 -0.0552 0
M  V30 11 C 1.8488 1.6326 1.4382 0
M  V30 12 C 3.0284 3.1331 -0.5921 0
M  V30 13 C 4.9516 -2.6947 -0.7344 0
M  V30 14 C 2.9248 -3.6102 0.2205 0
M  V30 15 O -0.3793 2.4362 -0.8249 0
M  V30 16 N -1.2166 0.881 0.6197 0
M  V30 17 S 2.5032 3.312 1.1455 0
M  V30 18 C 4.3165 -3.6581 0.0614 0
M  V30 19 C -2.6085 1.2654 0.3728 0 CFG=2
M  V30 20 C 5.1243 -4.7049 0.772 0
M  V30 21 C -2.9185 2.5467 1.1518 0
M  V30 22 C -3.6014 0.1827 0.8267 0
M  V30 23 O -2.4796 2.8041 2.268 0
M  V30 24 O -3.8062 3.319 0.4631 0
M  V30 25 C -3.3571 -1.2234 0.3181 0
M  V30 26 C -4.1338 4.5544 1.1093 0
M  V30 27 C -2.7691 -1.4862 -0.9261 0
M  V30 28 C -3.7709 -2.3112 1.104 0
M  V30 29 C -5.0855 5.3203 0.2113 0
M  V30 30 C -2.5632 -2.7999 -1.354 0
M  V30 31 C -3.571 -3.6239 0.6719 0
M  V30 32 C -2.9621 -3.8682 -0.5557 0
M  V30 33 H 1.0602 -0.1197 0.5658 0
M  V30 34 H 4.0199 1.2103 -0.3249 0
M  V30 35 H 3.7218 1.6925 -1.9945 0
M  V30 36 H 4.709 -0.9802 -2.0133 0
M  V30 37 H 1.091 -2.6164 -0.3062 0
M  V30 38 H 2.6922 1.0327 1.7999 0
M  V30 39 H 1.1377 1.7027 2.2688 0
M  V30 40 H 3.9412 3.7229 -0.7234 0
M  V30 41 H 2.2557 3.5758 -1.2295 0
M  V30 42 H 6.0315 -2.7192 -0.8679 0
M  V30 43 H 2.4171 -4.3517 0.8345 0
M  V30 44 H -1.0394 0.1235 1.2659 0
M  V30 45 H -2.7138 1.4728 -0.6988 0
M  V30 46 H 4.546 -5.6262 0.8974 0
M  V30 47 H 6.0221 -4.9607 0.1997 0
M  V30 48 H 5.4252 -4.3386 1.7583 0
M  V30 49 H -4.6179 0.4768 0.5338 0
M  V30 50 H -3.596 0.1508 1.9256 0
M  V30 51 H -3.2231 5.1422 1.2701 0
M  V30 52 H -4.6168 4.3503 2.0714 0
M  V30 53 H -2.4461 -0.6811 -1.5838 0
M  V30 54 H -4.2555 -2.144 2.0641 0
M  V30 55 H -5.3667 6.275 0.6646 0
M  V30 56 H -4.6248 5.5133 -0.7629 0
M  V30 57 H -5.993 4.7366 0.0244 0
M  V30 58 H -2.0891 -2.982 -2.316 0
M  V30 59 H -3.8951 -4.4555 1.2922 0
M  V30 60 H -2.8056 -4.8884 -0.8952 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 12 17
M  V30 33 1 14 18
M  V30 34 1 31 32
M  V30 35 1 6 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 11 38
M  V30 41 1 11 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 16 44
M  V30 47 1 19 45
M  V30 48 1 20 46
M  V30 49 1 20 47
M  V30 50 1 20 48
M  V30 51 1 22 49
M  V30 52 1 22 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 27 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 29 57
M  V30 60 1 30 58
M  V30 61 1 31 59
M  V30 62 1 32 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01712

>  <SMILES>
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)C1=CC=C(C)C=C1

$$$$
DB01430
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.7022 -3.1797 6.5268 0
M  V30 2 C 2.3116 -3.1029 5.2479 0
M  V30 3 C 3.211 -3.421 4.2381 0
M  V30 4 C 1.0142 -2.7069 4.9512 0
M  V30 5 C 2.8073 -3.3409 2.904 0
M  V30 6 C 0.6075 -2.6263 3.6186 0
M  V30 7 C 1.5001 -2.9361 2.5745 0
M  V30 8 C 1.0692 -2.8751 1.1006 0
M  V30 9 N 0.3239 -1.6287 0.7501 0
M  V30 10 C 0.3072 -4.1626 0.7489 0
M  V30 11 C 0.0032 -1.5901 -0.7036 0
M  V30 12 C 1.1423 -0.4186 1.0398 0
M  V30 13 C -1.0508 -4.3315 1.0809 0
M  V30 14 C 0.9798 -5.2193 0.1073 0
M  V30 15 C -0.7562 -0.3152 -1.1325 0
M  V30 16 C 0.4307 0.9054 0.6837 0
M  V30 17 C -1.7186 -5.5166 0.7693 0
M  V30 18 C 0.3092 -6.4039 -0.2028 0
M  V30 19 N -0.0607 0.8903 -0.691 0
M  V30 20 C -1.0324 -6.5407 0.1303 0
M  V30 21 C -0.4444 2.0975 -1.2523 0
M  V30 22 F -1.6734 -7.678 -0.1695 0
M  V30 23 N -0.0512 3.2243 -0.6705 0
M  V30 24 N -1.1807 2.0827 -2.3567 0
M  V30 25 C -0.4305 4.356 -1.245 0
M  V30 26 C -1.5123 3.2582 -2.869 0
M  V30 27 N -1.1622 4.4214 -2.3448 0
M  V30 28 N -0.0693 5.5584 -0.7011 0
M  V30 29 N -2.2668 3.3288 -4.008 0
M  V30 30 C 0.6276 5.681 0.5451 0
M  V30 31 C -2.6237 2.1808 -4.7891 0
M  V30 32 C -0.3867 5.7772 1.6439 0
M  V30 33 C -1.6949 1.9855 -5.9564 0
M  V30 34 C -0.5977 6.8608 2.4036 0
M  V30 35 C -0.5906 2.6807 -6.267 0
M  V30 36 H 4.2181 -3.7321 4.496 0
M  V30 37 H 0.3276 -2.4647 5.7558 0
M  V30 38 H 3.5182 -3.5995 2.1227 0
M  V30 39 H -0.4086 -2.311 3.392 0
M  V30 40 H 1.9882 -2.8677 0.4952 0
M  V30 41 H 0.9276 -1.665 -1.2928 0
M  V30 42 H -0.6275 -2.4392 -0.9863 0
M  V30 43 H 2.0916 -0.4681 0.4888 0
M  V30 44 H 1.3915 -0.3623 2.1046 0
M  V30 45 H -1.5946 -3.5307 1.5774 0
M  V30 46 H 2.0321 -5.1268 -0.1517 0
M  V30 47 H -0.8497 -0.3485 -2.2251 0
M  V30 48 H -1.7681 -0.3318 -0.7075 0
M  V30 49 H -0.4091 1.066 1.3719 0
M  V30 50 H 1.1551 1.7135 0.8436 0
M  V30 51 H -2.7659 -5.6457 1.0219 0
M  V30 52 H 0.8244 -7.2205 -0.6978 0
M  V30 53 H -0.4649 6.3672 -1.1516 0
M  V30 54 H -2.424 4.2586 -4.3602 0
M  V30 55 H 1.3188 4.8514 0.7319 0
M  V30 56 H 1.2399 6.5898 0.5139 0
M  V30 57 H -2.6768 1.261 -4.1955 0
M  V30 58 H -3.6307 2.3434 -5.191 0
M  V30 59 H -0.9786 4.8823 1.8248 0
M  V30 60 H -1.9755 1.1664 -6.6159 0
M  V30 61 H -0.0331 7.777 2.2633 0
M  V30 62 H -1.353 6.8505 3.1836 0
M  V30 63 H -0.2351 3.5036 -5.6548 0
M  V30 64 H -0.0045 2.4278 -7.1446 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 6 7
M  V30 36 1 16 19
M  V30 37 1 18 20
M  V30 38 1 26 27
M  V30 39 1 3 36
M  V30 40 1 4 37
M  V30 41 1 5 38
M  V30 42 1 6 39
M  V30 43 1 8 40
M  V30 44 1 11 41
M  V30 45 1 11 42
M  V30 46 1 12 43
M  V30 47 1 12 44
M  V30 48 1 13 45
M  V30 49 1 14 46
M  V30 50 1 15 47
M  V30 51 1 15 48
M  V30 52 1 16 49
M  V30 53 1 16 50
M  V30 54 1 17 51
M  V30 55 1 18 52
M  V30 56 1 28 53
M  V30 57 1 29 54
M  V30 58 1 30 55
M  V30 59 1 30 56
M  V30 60 1 31 57
M  V30 61 1 31 58
M  V30 62 1 32 59
M  V30 63 1 33 60
M  V30 64 1 34 61
M  V30 65 1 34 62
M  V30 66 1 35 63
M  V30 67 1 35 64
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01430

>  <SMILES>
FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1

$$$$
DB01413
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.9015 -0.1638 0.6556 0
M  V30 2 C 1.0939 -0.3689 -1.1392 0 CFG=1
M  V30 3 C -0.3505 -1.4774 0.7782 0
M  V30 4 N -0.1856 -0.098 -1.7457 0
M  V30 5 C 1.6503 0.8185 -1.9792 0 CFG=1
M  V30 6 C -1.4803 -1.3725 -0.2299 0
M  V30 7 C -1.3691 -0.6623 -1.3819 0
M  V30 8 C 0.2221 0.8508 -2.6133 0
M  V30 9 N 2.0571 2.0557 -1.2678 0
M  V30 10 C -2.8036 -1.9561 0.2326 0
M  V30 11 C -2.6339 -0.4602 -2.2723 0
M  V30 12 O -0.3271 1.5172 -3.4568 0
M  V30 13 C 3.2651 2.1502 -0.6137 0
M  V30 14 N -3.1311 -3.4243 -0.1582 0 CHG=1
M  V30 15 O -2.6532 -1.1985 -3.2977 0
M  V30 16 O -3.5506 0.2197 -1.7347 0 CHG=-1
M  V30 17 O 4.0986 1.2564 -0.5601 0
M  V30 18 C 3.4872 3.4689 0.1248 0
M  V30 19 C -2.144 -4.4483 0.3453 0
M  V30 20 C -4.4319 -3.8357 0.5296 0
M  V30 21 C -3.296 -3.5278 -1.6727 0
M  V30 22 N 3.4921 4.6187 -0.4914 0
M  V30 23 C 3.6694 3.4703 1.5785 0
M  V30 24 C -2.5002 -4.6177 1.8082 0
M  V30 25 C -4.0027 -4.3778 1.8884 0
M  V30 26 O 3.327 4.4798 -1.8774 0
M  V30 27 N 3.7955 4.6625 2.2969 0
M  V30 28 C 3.7231 2.3387 2.3745 0
M  V30 29 C 3.3665 5.7756 -2.4656 0
M  V30 30 C 3.942 4.4254 3.5744 0
M  V30 31 S 3.9345 2.7706 4.0186 0
M  V30 32 N 4.0865 5.3931 4.4837 0
M  V30 33 H 1.5102 -1.3389 -1.4363 0
M  V30 34 H -0.7441 -1.4185 1.7979 0
M  V30 35 H 0.1563 -2.4407 0.6765 0
M  V30 36 H 2.4136 0.5192 -2.7082 0
M  V30 37 H 1.4728 2.8877 -1.305 0
M  V30 38 H -3.6673 -1.3688 -0.0847 0
M  V30 39 H -2.8465 -1.9127 1.3281 0
M  V30 40 H -1.1202 -4.1244 0.1583 0
M  V30 41 H -2.3246 -5.3842 -0.1976 0
M  V30 42 H -5.1146 -2.9822 0.5874 0
M  V30 43 H -4.8939 -4.6327 -0.0644 0
M  V30 44 H -2.3234 -3.3535 -2.1351 0
M  V30 45 H -4.0703 -2.8235 -1.9828 0
M  V30 46 H -3.6197 -4.5457 -1.9142 0
M  V30 47 H -2.2212 -5.6073 2.1825 0
M  V30 48 H -1.9695 -3.8791 2.42 0
M  V30 49 H -4.5439 -5.3012 2.1207 0
M  V30 50 H -4.2323 -3.6624 2.6858 0
M  V30 51 H 3.6565 1.2994 2.0849 0
M  V30 52 H 4.3326 6.2508 -2.2701 0
M  V30 53 H 2.554 6.3945 -2.0726 0
M  V30 54 H 3.2378 5.6684 -3.5456 0
M  V30 55 H 4.2033 5.2017 5.4681 0
M  V30 56 H 4.088 6.359 4.182 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 5 8
M  V30 33 2 6 7
M  V30 34 1 24 25
M  V30 35 1 30 31
M  V30 36 1 2 33
M  V30 37 1 3 34
M  V30 38 1 3 35
M  V30 39 1 5 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 10 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 20 43
M  V30 47 1 21 44
M  V30 48 1 21 45
M  V30 49 1 21 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 28 51
M  V30 55 1 29 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 32 55
M  V30 59 1 32 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01413

>  <SMILES>
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1

$$$$
DB01411
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4816 9.1015 -3.2145 0
M  V30 2 C -0.3041 8.0133 -2.6831 0
M  V30 3 C -1.3996 7.0585 -2.4678 0
M  V30 4 C 1.0321 7.5992 -2.2362 0
M  V30 5 C -1.1121 5.8354 -1.8679 0
M  V30 6 C -2.703 7.3707 -2.8693 0
M  V30 7 C 1.2027 6.3798 -1.7041 0
M  V30 8 O 0.1691 5.469 -1.5361 0
M  V30 9 C -2.1511 4.9211 -1.6377 0
M  V30 10 C -3.7266 6.4442 -2.6729 0
M  V30 11 C 2.4707 5.8786 -1.2591 0
M  V30 12 N -1.9287 3.6771 -1.0176 0
M  V30 13 C -3.4505 5.2184 -2.0628 0
M  V30 14 N 3.572 6.7056 -1.2312 0
M  V30 15 N 2.7603 4.6293 -0.8533 0
M  V30 16 C -1.3066 3.5573 0.2143 0
M  V30 17 N 4.5838 5.9819 -0.7741 0
M  V30 18 N 4.0567 4.7737 -0.5478 0
M  V30 19 O -1.0072 4.4935 0.9476 0
M  V30 20 C -1.0702 2.1616 0.6743 0
M  V30 21 C -0.7748 1.1299 -0.2253 0
M  V30 22 C -1.1176 1.8893 2.0443 0
M  V30 23 C -0.5561 -0.172 0.2427 0
M  V30 24 C -0.901 0.5884 2.5049 0
M  V30 25 C -0.6234 -0.4482 1.6096 0
M  V30 26 O -0.4326 -1.669 2.1943 0
M  V30 27 C -0.137 -2.7677 1.332 0
M  V30 28 C 0.0296 -4.011 2.2023 0
M  V30 29 C 0.3496 -5.2463 1.3639 0
M  V30 30 C 0.5153 -6.487 2.2438 0
M  V30 31 C 0.8309 -7.7107 1.4207 0
M  V30 32 C -0.201 -8.5131 0.916 0
M  V30 33 C 2.1592 -8.0454 1.1257 0
M  V30 34 C 0.0914 -9.6354 0.1393 0
M  V30 35 C 2.4496 -9.168 0.3489 0
M  V30 36 C 1.4161 -9.9629 -0.1433 0
M  V30 37 H 1.8367 8.3112 -2.3727 0
M  V30 38 H -2.9182 8.3295 -3.3374 0
M  V30 39 H -4.741 6.682 -2.9853 0
M  V30 40 H -2.377 2.866 -1.4217 0
M  V30 41 H -4.2622 4.5145 -1.8965 0
M  V30 42 H 4.6122 4.0112 -0.1704 0
M  V30 43 H -0.6782 1.3274 -1.2897 0
M  V30 44 H -1.3238 2.6867 2.7557 0
M  V30 45 H -0.3245 -0.9433 -0.4845 0
M  V30 46 H -0.9444 0.3826 3.5722 0
M  V30 47 H 0.7945 -2.5766 0.7859 0
M  V30 48 H -0.9615 -2.924 0.6259 0
M  V30 49 H 0.8243 -3.8348 2.9382 0
M  V30 50 H -0.8872 -4.173 2.783 0
M  V30 51 H 1.268 -5.0713 0.7892 0
M  V30 52 H -0.4527 -5.4115 0.6336 0
M  V30 53 H 1.314 -6.3264 2.9791 0
M  V30 54 H -0.3985 -6.6644 2.825 0
M  V30 55 H -1.2398 -8.2687 1.1261 0
M  V30 56 H 2.9762 -7.4331 1.5008 0
M  V30 57 H -0.7149 -10.2543 -0.2452 0
M  V30 58 H 3.4828 -9.4223 0.1277 0
M  V30 59 H 1.6431 -10.8373 -0.7473 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 7 8
M  V30 37 1 10 13
M  V30 38 1 17 18
M  V30 39 1 24 25
M  V30 40 1 35 36
M  V30 41 1 4 37
M  V30 42 1 6 38
M  V30 43 1 10 39
M  V30 44 1 12 40
M  V30 45 1 13 41
M  V30 46 1 18 42
M  V30 47 1 21 43
M  V30 48 1 22 44
M  V30 49 1 23 45
M  V30 50 1 24 46
M  V30 51 1 27 47
M  V30 52 1 27 48
M  V30 53 1 28 49
M  V30 54 1 28 50
M  V30 55 1 29 51
M  V30 56 1 29 52
M  V30 57 1 30 53
M  V30 58 1 30 54
M  V30 59 1 32 55
M  V30 60 1 33 56
M  V30 61 1 34 57
M  V30 62 1 35 58
M  V30 63 1 36 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01411

>  <SMILES>
O=C(NC1=C2OC(=CC(=O)C2=CC=C1)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

$$$$
DB01098
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.4403 3.9211 -1.9191 0
M  V30 2 O -3.9255 4.7113 -3.0363 0
M  V30 3 O -4.3853 3.3002 -1.0131 0
M  V30 4 N -2.4032 2.7699 -2.5399 0
M  V30 5 C -2.3836 5.0057 -0.9727 0
M  V30 6 C -2.0479 1.732 -1.6621 0
M  V30 7 C -1.364 3.1848 -3.4827 0
M  V30 8 N -2.0051 0.5195 -2.2122 0
M  V30 9 N -1.5035 2.0731 -0.4921 0
M  V30 10 C -1.5048 -0.4732 -1.4442 0
M  V30 11 C -1.0002 1.0717 0.2714 0
M  V30 12 C -1.5567 -1.7993 -2.0881 0
M  V30 13 C -0.9722 -0.2518 -0.1696 0
M  V30 14 C -0.4266 1.4943 1.6162 0
M  V30 15 C -2.2995 -2.857 -1.5303 0
M  V30 16 C -0.8689 -2.0321 -3.2937 0
M  V30 17 C -0.3703 -1.3291 0.6255 0
M  V30 18 C -1.4519 2.2871 2.432 0
M  V30 19 C 0.8535 2.3068 1.4151 0
M  V30 20 C -2.3329 -4.1114 -2.1447 0
M  V30 21 C -0.9012 -3.2864 -3.908 0
M  V30 22 C 0.8578 -1.8005 0.3588 0
M  V30 23 C -1.6308 -4.3143 -3.3257 0
M  V30 24 C 1.5131 -2.9055 1.1326 0 CFG=1
M  V30 25 F -1.6611 -5.5177 -3.9125 0
M  V30 26 O 1.8483 -3.9273 0.1961 0
M  V30 27 C 2.8063 -2.4631 1.8267 0
M  V30 28 C 2.5753 -1.4436 2.9489 0 CFG=1
M  V30 29 O 1.7602 -2.039 3.9651 0
M  V30 30 C 3.8827 -0.9684 3.5834 0
M  V30 31 C 4.6046 0.0148 2.7065 0
M  V30 32 O 4.1864 0.5528 1.6961 0
M  V30 33 O 5.8397 0.2883 3.1703 0
M  V30 34 H -1.9901 4.4891 -0.1 0
M  V30 35 H -2.9961 5.848 -0.6399 0
M  V30 36 H -1.5807 5.3771 -1.6111 0
M  V30 37 H -0.4913 3.5864 -2.958 0
M  V30 38 H -1.0416 2.3345 -4.0935 0
M  V30 39 H -1.7372 3.9428 -4.1777 0
M  V30 40 H -0.1713 0.6151 2.2167 0
M  V30 41 H -2.8697 -2.7033 -0.616 0
M  V30 42 H -0.3046 -1.2264 -3.76 0
M  V30 43 H -0.9668 -1.7167 1.4479 0
M  V30 44 H -1.718 3.2333 1.9497 0
M  V30 45 H -2.3736 1.7102 2.5674 0
M  V30 46 H -1.0537 2.5221 3.4251 0
M  V30 47 H 0.6619 3.2378 0.8696 0
M  V30 48 H 1.3007 2.569 2.3801 0
M  V30 49 H 1.5947 1.7347 0.8462 0
M  V30 50 H -2.9088 -4.925 -1.7152 0
M  V30 51 H -0.3683 -3.4627 -4.8368 0
M  V30 52 H 1.4406 -1.3843 -0.4621 0
M  V30 53 H 0.825 -3.3481 1.8617 0
M  V30 54 H 1.0371 -4.1359 -0.3005 0
M  V30 55 H 3.2907 -3.3587 2.2392 0
M  V30 56 H 3.5052 -2.0651 1.0799 0
M  V30 57 H 2.0186 -0.5806 2.5702 0
M  V30 58 H 2.2499 -2.7887 4.3486 0
M  V30 59 H 3.6729 -0.4756 4.54 0
M  V30 60 H 4.5366 -1.8241 3.7872 0
M  V30 61 H 6.2044 0.9385 2.5331 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 11 13
M  V30 34 1 21 23
M  V30 35 1 5 34
M  V30 36 1 5 35
M  V30 37 1 5 36
M  V30 38 1 7 37
M  V30 39 1 7 38
M  V30 40 1 7 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 18 45
M  V30 47 1 18 46
M  V30 48 1 19 47
M  V30 49 1 19 48
M  V30 50 1 19 49
M  V30 51 1 20 50
M  V30 52 1 21 51
M  V30 53 1 22 52
M  V30 54 1 24 53
M  V30 55 1 26 54
M  V30 56 1 27 55
M  V30 57 1 27 56
M  V30 58 1 28 57
M  V30 59 1 29 58
M  V30 60 1 30 59
M  V30 61 1 30 60
M  V30 62 1 33 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 24 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01098

>  <SMILES>
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O

$$$$
DB01172
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1587 3.656 1.5088 0
M  V30 2 C 0.163 3.0557 0.2142 0 CFG=2
M  V30 3 C 1.0623 3.031 2.4393 0 CFG=1
M  V30 4 O -0.2626 1.6913 0.242 0
M  V30 5 C 1.5746 3.1371 -0.4112 0 CFG=2
M  V30 6 C 2.5067 3.1208 1.9296 0 CFG=2
M  V30 7 C 0.9114 3.7246 3.8024 0
M  V30 8 C -1.5868 1.4851 0.771 0 CFG=2
M  V30 9 O 1.6247 2.5149 -1.701 0
M  V30 10 C 2.6018 2.4867 0.5318 0 CFG=2
M  V30 11 O 3.412 2.4475 2.8064 0
M  V30 12 O -0.4159 3.5783 4.3161 0
M  V30 13 C -1.6532 0.0179 1.259 0 CFG=1
M  V30 14 C -2.6887 1.8457 -0.2703 0 CFG=2
M  V30 15 N 3.9945 2.5814 0.0209 0
M  V30 16 O -2.7094 -0.152 2.2143 0
M  V30 17 C -1.772 -1.0022 0.0988 0 CFG=2
M  V30 18 N -4.0174 2.0397 0.3466 0
M  V30 19 C -2.7976 0.7828 -1.3769 0
M  V30 20 O -0.6168 -1.0569 -0.7566 0
M  V30 21 C -2.965 -0.6479 -0.8284 0 CFG=2
M  V30 22 C 0.5487 -1.6328 -0.1698 0 CFG=1
M  V30 23 N -4.2667 -0.8105 -0.15 0
M  V30 24 O 0.3447 -3.0016 0.1929 0
M  V30 25 C 1.7313 -1.5213 -1.1563 0 CFG=2
M  V30 26 C 0.033 -3.8491 -0.9303 0 CFG=1
M  V30 27 O 1.9835 -0.1709 -1.5802 0
M  V30 28 C 1.4608 -2.393 -2.384 0 CFG=2
M  V30 29 C 1.1945 -3.8358 -1.9449 0 CFG=2
M  V30 30 C -0.2529 -5.2643 -0.3829 0
M  V30 31 O 2.6075 -2.3403 -3.2535 0
M  V30 32 O 0.9313 -4.642 -3.0983 0
M  V30 33 N -0.8568 -6.1623 -1.3657 0
M  V30 34 H -0.5171 3.6248 -0.4261 0
M  V30 35 H 0.7662 1.9822 2.57 0
M  V30 36 H 1.8361 4.1941 -0.5479 0
M  V30 37 H 2.8138 4.1735 1.8748 0
M  V30 38 H 1.6024 3.3109 4.543 0
M  V30 39 H 1.0986 4.7994 3.7108 0
M  V30 40 H -1.718 2.1276 1.6513 0
M  V30 41 H 1.4398 1.5575 -1.5519 0
M  V30 42 H 2.4027 1.4107 0.6152 0
M  V30 43 H 4.2045 2.2703 2.2556 0
M  V30 44 H -0.6371 2.6312 4.2977 0
M  V30 45 H -0.7338 -0.1831 1.8172 0
M  V30 46 H -2.4332 2.7938 -0.7537 0
M  V30 47 H 3.9887 2.1529 -0.9112 0
M  V30 48 H 4.2113 3.5624 -0.1681 0
M  V30 49 H -3.5056 -0.4193 1.7067 0
M  V30 50 H -1.9561 -2.0026 0.5117 0
M  V30 51 H -4.6119 2.5595 -0.3021 0
M  V30 52 H -3.9206 2.6448 1.1671 0
M  V30 53 H -3.6298 1.0228 -2.0528 0
M  V30 54 H -1.8933 0.8285 -1.9981 0
M  V30 55 H -2.9473 -1.3361 -1.6835 0
M  V30 56 H 0.8173 -1.0733 0.7304 0
M  V30 57 H -4.9588 -1.0941 -0.8465 0
M  V30 58 H -4.5896 0.1316 0.1305 0
M  V30 59 H 2.6477 -1.8708 -0.6641 0
M  V30 60 H -0.8882 -3.4877 -1.4068 0
M  V30 61 H 2.6154 -0.2665 -2.3233 0
M  V30 62 H 0.6213 -1.9925 -2.9663 0
M  V30 63 H 2.0992 -4.2409 -1.4725 0
M  V30 64 H 0.6794 -5.7036 -0.0079 0
M  V30 65 H -0.923 -5.1922 0.4817 0
M  V30 66 H 2.2834 -2.5761 -4.1429 0
M  V30 67 H 1.7827 -4.7394 -3.5632 0
M  V30 68 H -0.7772 -7.1257 -1.0465 0
M  V30 69 H -0.3318 -6.0933 -2.2435 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 6 10
M  V30 34 1 19 21
M  V30 35 1 28 29
M  V30 36 1 2 34
M  V30 37 1 3 35
M  V30 38 1 5 36
M  V30 39 1 6 37
M  V30 40 1 7 38
M  V30 41 1 7 39
M  V30 42 1 8 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 11 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 17 50
M  V30 53 1 18 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 19 54
M  V30 57 1 21 55
M  V30 58 1 22 56
M  V30 59 1 23 57
M  V30 60 1 23 58
M  V30 61 1 25 59
M  V30 62 1 26 60
M  V30 63 1 27 61
M  V30 64 1 28 62
M  V30 65 1 29 63
M  V30 66 1 30 64
M  V30 67 1 30 65
M  V30 68 1 31 66
M  V30 69 1 32 67
M  V30 70 1 33 68
M  V30 71 1 33 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 2 3 5 6 8 10 13 14 17 21 22 25 26 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01172

>  <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

$$$$
DB01254
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.1989 -6.3034 -0.6451 0
M  V30 2 C 5.751 -5.5409 -0.708 0
M  V30 3 C 5.9398 -4.1975 -0.3347 0
M  V30 4 C 6.843 -6.3239 -1.0863 0
M  V30 5 N 4.8572 -3.3889 0.0621 0
M  V30 6 C 7.2364 -3.6496 -0.3086 0
M  V30 7 C 8.1255 -5.7794 -1.0829 0
M  V30 8 C 3.8702 -2.9714 -0.8153 0
M  V30 9 C 8.321 -4.4538 -0.6925 0
M  V30 10 C 7.4819 -2.2199 0.0877 0
M  V30 11 O 3.8859 -3.2419 -2.0139 0
M  V30 12 C 2.8238 -2.1572 -0.2279 0
M  V30 13 S 2.7582 -1.7343 1.4285 0
M  V30 14 C 1.7403 -1.6037 -0.8751 0
M  V30 15 C 1.2972 -0.8439 1.1604 0
M  V30 16 N 0.883 -0.8617 -0.0867 0
M  V30 17 N 0.7176 -0.2284 2.208 0
M  V30 18 C -0.4346 0.5497 2.2783 0
M  V30 19 N -0.7361 0.9711 3.5167 0
M  V30 20 C -1.2232 0.8851 1.1952 0
M  V30 21 C -1.8264 1.7408 3.6478 0
M  V30 22 C -2.3527 1.6567 1.4064 0
M  V30 23 N -2.6426 2.0929 2.6442 0
M  V30 24 C -2.1878 2.2031 5.024 0
M  V30 25 N -3.1891 2.0302 0.3564 0
M  V30 26 C -3.5169 1.0473 -0.6858 0
M  V30 27 C -4.2815 2.9581 0.6936 0
M  V30 28 C -4.1684 1.7275 -1.9108 0
M  V30 29 C -4.9255 3.5694 -0.5726 0
M  V30 30 N -5.3479 2.5548 -1.5671 0
M  V30 31 C -5.8898 3.1831 -2.7921 0
M  V30 32 C -7.202 3.9576 -2.5811 0
M  V30 33 O -6.9472 5.29 -2.1431 0
M  V30 34 H 6.7008 -7.3614 -1.3773 0
M  V30 35 H 4.8476 -3.043 1.0122 0
M  V30 36 H 8.975 -6.3894 -1.3804 0
M  V30 37 H 9.3317 -4.0493 -0.6963 0
M  V30 38 H 7.1323 -2.0427 1.1099 0
M  V30 39 H 6.9637 -1.5418 -0.5979 0
M  V30 40 H 8.5479 -1.9712 0.0574 0
M  V30 41 H 1.5296 -1.7129 -1.9333 0
M  V30 42 H 1.125 -0.3194 3.129 0
M  V30 43 H -0.9485 0.5764 0.1993 0
M  V30 44 H -1.2909 2.3188 5.6401 0
M  V30 45 H -2.7019 3.1684 4.9838 0
M  V30 46 H -2.8486 1.4709 5.4969 0
M  V30 47 H -2.6309 0.5182 -1.0497 0
M  V30 48 H -4.2033 0.2969 -0.2732 0
M  V30 49 H -3.9126 3.7922 1.304 0
M  V30 50 H -5.0499 2.4273 1.271 0
M  V30 51 H -3.4105 2.3421 -2.4158 0
M  V30 52 H -4.4682 0.9394 -2.6122 0
M  V30 53 H -4.2124 4.2696 -1.0281 0
M  V30 54 H -5.7913 4.1493 -0.2367 0
M  V30 55 H -6.1124 2.3781 -3.5037 0
M  V30 56 H -5.141 3.8393 -3.2537 0
M  V30 57 H -7.7412 4.025 -3.5319 0
M  V30 58 H -7.8497 3.4556 -1.8544 0
M  V30 59 H -7.8127 5.6961 -1.966 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 7 9
M  V30 34 2 15 16
M  V30 35 1 22 23
M  V30 36 1 29 30
M  V30 37 1 4 34
M  V30 38 1 5 35
M  V30 39 1 7 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 14 41
M  V30 45 1 17 42
M  V30 46 1 20 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 26 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 31 55
M  V30 59 1 31 56
M  V30 60 1 32 57
M  V30 61 1 32 58
M  V30 62 1 33 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01254

>  <SMILES>
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1

$$$$
DB01130
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.6014 -4.0213 1.3658 0
M  V30 2 C 5.9725 -3.0347 1.005 0
M  V30 3 C 5.4881 -2.8982 -0.3835 0
M  V30 4 C 5.6585 -1.939 1.9405 0
M  V30 5 C 4.7989 -1.818 -0.7927 0
M  V30 6 C 4.9737 -0.8618 1.5342 0
M  V30 7 C 4.4565 -0.6304 0.1195 0 CFG=2
M  V30 8 C 4.2658 -1.7422 -2.2 0
M  V30 9 C 2.8852 -0.4927 0.1284 0 CFG=1
M  V30 10 C 5.1996 0.6143 -0.4145 0
M  V30 11 C 2.7488 -1.5945 -2.1811 0
M  V30 12 C 2.2995 0.5986 1.0733 0 CFG=1
M  V30 13 C 2.2824 -0.4076 -1.3155 0 CFG=1
M  V30 14 O 2.8831 1.8774 0.8858 0
M  V30 15 C 0.7585 0.6988 1.0213 0
M  V30 16 C 0.7465 -0.3896 -1.2153 0 CFG=1
M  V30 17 C 0.1687 0.7951 -0.4008 0 CFG=1
M  V30 18 C -0.0652 -0.3546 -2.505 0
M  V30 19 C -1.3779 0.4914 -0.5494 0 CFG=1
M  V30 20 C 0.5175 2.1713 -1.0414 0
M  V30 21 C -1.465 0.1212 -2.0687 0
M  V30 22 O -1.741 -0.7379 0.1277 0
M  V30 23 C -2.3582 1.6692 -0.2652 0
M  V30 24 C -2.1198 -0.7145 1.4271 0
M  V30 25 O -1.9734 2.758 0.1647 0
M  V30 26 C -3.8358 1.4057 -0.5655 0
M  V30 27 O -2.243 0.2817 2.1171 0
M  V30 28 O -2.3489 -1.9898 1.8186 0
M  V30 29 O -4.6349 2.5388 -0.2259 0
M  V30 30 C -2.7603 -2.117 3.1836 0
M  V30 31 C -5.967 2.3558 -0.4315 0
M  V30 32 C -2.9688 -3.5892 3.4804 0
M  V30 33 O -6.4657 1.3352 -0.8842 0
M  V30 34 C -6.7183 3.5987 -0.0209 0
M  V30 35 C -8.2164 3.4505 -0.2202 0
M  V30 36 H 5.7132 -3.7348 -1.035 0
M  V30 37 H 6.0204 -2.0509 2.9552 0
M  V30 38 H 4.7984 -0.0705 2.2617 0
M  V30 39 H 4.5277 -2.6387 -2.775 0
M  V30 40 H 4.7219 -0.8971 -2.7278 0
M  V30 41 H 2.5045 -1.4423 0.5437 0
M  V30 42 H 6.2523 0.3847 -0.6258 0
M  V30 43 H 5.2086 1.4373 0.3081 0
M  V30 44 H 4.7644 0.9992 -1.3415 0
M  V30 45 H 2.3004 -2.5247 -1.8072 0
M  V30 46 H 2.3963 -1.4679 -3.2115 0
M  V30 47 H 2.5446 0.3236 2.1057 0
M  V30 48 H 2.6346 0.5045 -1.8055 0
M  V30 49 H 2.8823 2.1038 -0.0555 0
M  V30 50 H 0.3841 -0.2036 1.515 0
M  V30 51 H 0.4196 1.5541 1.6185 0
M  V30 52 H 0.4733 -1.3286 -0.7073 0
M  V30 53 H 0.3641 0.3444 -3.2315 0
M  V30 54 H -0.1155 -1.3387 -2.9822 0
M  V30 55 H 0.4511 2.978 -0.3032 0
M  V30 56 H -0.154 2.4365 -1.8644 0
M  V30 57 H 1.5207 2.2122 -1.4656 0
M  V30 58 H -2.1984 -0.6753 -2.243 0
M  V30 59 H -1.7607 0.9763 -2.688 0
M  V30 60 H -3.9401 1.2064 -1.6365 0
M  V30 61 H -4.1641 0.5413 0.0194 0
M  V30 62 H -3.6981 -1.572 3.3399 0
M  V30 63 H -1.9843 -1.7133 3.8438 0
M  V30 64 H -3.2855 -3.7373 4.5167 0
M  V30 65 H -3.7278 -4.0129 2.8145 0
M  V30 66 H -2.045 -4.1515 3.309 0
M  V30 67 H -6.3533 4.4387 -0.6212 0
M  V30 68 H -6.5109 3.7959 1.0361 0
M  V30 69 H -8.7342 4.3647 0.0861 0
M  V30 70 H -8.6114 2.6183 0.3717 0
M  V30 71 H -8.456 3.257 -1.271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 6 7
M  V30 36 1 11 13
M  V30 37 1 16 17
M  V30 38 1 19 21
M  V30 39 1 3 36
M  V30 40 1 4 37
M  V30 41 1 6 38
M  V30 42 1 8 39
M  V30 43 1 8 40
M  V30 44 1 9 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 10 44
M  V30 48 1 11 45
M  V30 49 1 11 46
M  V30 50 1 12 47
M  V30 51 1 13 48
M  V30 52 1 14 49
M  V30 53 1 15 50
M  V30 54 1 15 51
M  V30 55 1 16 52
M  V30 56 1 18 53
M  V30 57 1 18 54
M  V30 58 1 20 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 21 58
M  V30 62 1 21 59
M  V30 63 1 26 60
M  V30 64 1 26 61
M  V30 65 1 30 62
M  V30 66 1 30 63
M  V30 67 1 32 64
M  V30 68 1 32 65
M  V30 69 1 32 66
M  V30 70 1 34 67
M  V30 71 1 34 68
M  V30 72 1 35 69
M  V30 73 1 35 70
M  V30 74 1 35 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01130

>  <SMILES>
[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

$$$$
DB01459
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6408 0.5606 -1.8431 0
M  V30 2 C 0.9367 -0.362 -2.5868 0
M  V30 3 N 1.6211 -0.2984 -3.8343 0
M  V30 4 N 0.6848 -1.7337 -2.3268 0
M  V30 5 C 1.7827 -1.619 -4.3074 0
M  V30 6 C 2.1734 0.8737 -4.303 0
M  V30 7 C 1.2151 -2.4947 -3.3761 0
M  V30 8 C 0.0336 -2.2603 -1.1348 0
M  V30 9 C 2.3065 -2.0992 -5.4953 0
M  V30 10 O 1.6046 1.9645 -4.2162 0
M  V30 11 C 3.5181 0.7771 -5.0058 0
M  V30 12 C 1.2069 -3.864 -3.5686 0
M  V30 13 C -1.3865 -1.7079 -0.9593 0
M  V30 14 C 0.8783 -2.0287 0.1235 0
M  V30 15 C 2.3068 -3.4826 -5.7056 0
M  V30 16 C 4.3366 2.047 -4.8291 0
M  V30 17 C 1.7694 -4.3571 -4.7477 0
M  V30 18 C -2.0148 -2.229 0.3328 0
M  V30 19 C 0.1447 -2.5226 1.3719 0
M  V30 20 N -1.2079 -1.9671 1.5363 0
M  V30 21 C -1.2176 -0.5323 1.8911 0
M  V30 22 C -0.7387 -0.2962 3.3362 0
M  V30 23 C -0.9869 1.1438 3.9142 0
M  V30 24 C -0.3655 1.1332 5.2853 0
M  V30 25 C -0.247 2.1449 2.9771 0
M  V30 26 C -2.4787 1.5124 4.1455 0
M  V30 27 N 0.1359 1.1066 6.3343 0
M  V30 28 C -0.9033 2.7285 1.873 0
M  V30 29 C 1.1224 2.4357 3.1448 0
M  V30 30 C -2.8245 2.8387 4.4912 0
M  V30 31 C -3.5189 0.5662 4.105 0
M  V30 32 C -0.2271 3.5743 0.9911 0
M  V30 33 C 1.7942 3.2882 2.2643 0
M  V30 34 C -4.1492 3.2071 4.7364 0
M  V30 35 C -4.845 0.9374 4.3508 0
M  V30 36 C 1.12 3.856 1.1886 0
M  V30 37 C -5.1603 2.2565 4.6608 0
M  V30 38 H -0.0687 -3.345 -1.2556 0
M  V30 39 H 2.6924 -1.4521 -6.2721 0
M  V30 40 H 3.3406 0.6181 -6.0733 0
M  V30 41 H 4.0929 -0.0642 -4.6064 0
M  V30 42 H 0.7756 -4.5506 -2.8505 0
M  V30 43 H -2.0059 -2.0081 -1.8135 0
M  V30 44 H -1.3908 -0.6127 -0.9519 0
M  V30 45 H 1.137 -0.97 0.2355 0
M  V30 46 H 1.8318 -2.5629 0.0282 0
M  V30 47 H 2.7177 -3.8877 -6.6287 0
M  V30 48 H 5.3153 1.938 -5.3061 0
M  V30 49 H 4.4926 2.2676 -3.768 0
M  V30 50 H 3.834 2.9088 -5.2805 0
M  V30 51 H 1.7769 -5.4291 -4.9353 0
M  V30 52 H -2.1649 -3.3132 0.2462 0
M  V30 53 H -3.0214 -1.8092 0.4516 0
M  V30 54 H 0.7587 -2.3352 2.2589 0
M  V30 55 H 0.0583 -3.6162 1.3189 0
M  V30 56 H -2.2419 -0.1585 1.7947 0
M  V30 57 H -0.6102 0.0459 1.1888 0
M  V30 58 H -1.1955 -1.0443 3.9998 0
M  V30 59 H 0.3405 -0.5024 3.3752 0
M  V30 60 H -1.9518 2.5171 1.6686 0
M  V30 61 H 1.7005 1.9978 3.9569 0
M  V30 62 H -2.0556 3.607 4.5749 0
M  V30 63 H -3.3309 -0.4827 3.8903 0
M  V30 64 H -0.7497 3.9995 0.1375 0
M  V30 65 H 2.8503 3.4987 2.4128 0
M  V30 66 H -4.387 4.2363 4.9932 0
M  V30 67 H -5.6326 0.1889 4.3079 0
M  V30 68 H 1.6462 4.5054 0.494 0
M  V30 69 H -6.1912 2.5402 4.855 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 3 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 32 36
M  V30 36 2 34 37
M  V30 37 2 5 7
M  V30 38 1 15 17
M  V30 39 1 19 20
M  V30 40 1 33 36
M  V30 41 1 35 37
M  V30 42 1 8 38
M  V30 43 1 9 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 12 42
M  V30 47 1 13 43
M  V30 48 1 13 44
M  V30 49 1 14 45
M  V30 50 1 14 46
M  V30 51 1 15 47
M  V30 52 1 16 48
M  V30 53 1 16 49
M  V30 54 1 16 50
M  V30 55 1 17 51
M  V30 56 1 18 52
M  V30 57 1 18 53
M  V30 58 1 19 54
M  V30 59 1 19 55
M  V30 60 1 21 56
M  V30 61 1 21 57
M  V30 62 1 22 58
M  V30 63 1 22 59
M  V30 64 1 28 60
M  V30 65 1 29 61
M  V30 66 1 30 62
M  V30 67 1 31 63
M  V30 68 1 32 64
M  V30 69 1 33 65
M  V30 70 1 34 66
M  V30 71 1 35 67
M  V30 72 1 36 68
M  V30 73 1 37 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01459

>  <SMILES>
CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C12

$$$$
DB01016
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.3221 2.7404 10.0221 0
M  V30 2 C 0.7362 3.2431 8.4299 0
M  V30 3 C 0.0404 2.7233 7.3404 0
M  V30 4 C 1.7688 4.1625 8.2426 0
M  V30 5 C 0.3827 3.1346 6.0461 0
M  V30 6 C 2.1075 4.5739 6.9521 0
M  V30 7 C 1.4021 4.0744 5.8547 0
M  V30 8 C -0.3706 2.5856 4.898 0
M  V30 9 O 1.8021 4.4352 4.5965 0
M  V30 10 O -0.9328 3.3291 4.1047 0
M  V30 11 N -0.3938 1.2091 4.8226 0
M  V30 12 C 1.2667 5.7141 4.2501 0
M  V30 13 C -1.1094 0.5232 3.7641 0
M  V30 14 C -0.3285 0.5205 2.448 0
M  V30 15 C -1.0694 -0.219 1.3613 0
M  V30 16 C -0.7996 -1.5713 1.109 0
M  V30 17 C -2.06 0.4355 0.6143 0
M  V30 18 C -1.5007 -2.2584 0.117 0
M  V30 19 C -2.7628 -0.2462 -0.3801 0
M  V30 20 C -2.4686 -1.5885 -0.6343 0
M  V30 21 S -3.3871 -2.4672 -1.8717 0
M  V30 22 O -4.6657 -1.7984 -2.0162 0
M  V30 23 O -3.329 -3.8848 -1.5958 0
M  V30 24 N -2.5666 -2.1344 -3.2765 0
M  V30 25 C -1.2659 -2.517 -3.5463 0
M  V30 26 O -0.5594 -3.1225 -2.7586 0
M  V30 27 N -0.8637 -2.1265 -4.7903 0
M  V30 28 C 0.459 -2.4395 -5.3096 0
M  V30 29 C 0.4687 -3.832 -5.9531 0
M  V30 30 C 0.9038 -1.3675 -6.3106 0
M  V30 31 C 1.8264 -4.1584 -6.5695 0
M  V30 32 C 2.2619 -1.6976 -6.9236 0
M  V30 33 C 2.2691 -3.0847 -7.5589 0
M  V30 34 H -0.7723 2.0189 7.496 0
M  V30 35 H 2.3166 4.5571 9.0948 0
M  V30 36 H 2.9269 5.2723 6.8028 0
M  V30 37 H 0.1367 0.6591 5.4856 0
M  V30 38 H 0.1914 5.7789 4.4504 0
M  V30 39 H 1.4225 5.863 3.1776 0
M  V30 40 H 1.7978 6.5092 4.7841 0
M  V30 41 H -2.0851 1.0064 3.6348 0
M  V30 42 H -1.2887 -0.5006 4.1103 0
M  V30 43 H -0.1278 1.5466 2.1146 0
M  V30 44 H 0.6586 0.0654 2.6003 0
M  V30 45 H -0.0402 -2.0997 1.6814 0
M  V30 46 H -2.2909 1.4816 0.8109 0
M  V30 47 H -1.2789 -3.3069 -0.0739 0
M  V30 48 H -3.5362 0.2724 -0.9413 0
M  V30 49 H -3.1025 -1.5713 -3.9205 0
M  V30 50 H -1.5356 -1.6955 -5.4046 0
M  V30 51 H 1.1614 -2.4412 -4.4658 0
M  V30 52 H -0.3062 -3.8881 -6.7289 0
M  V30 53 H 0.2147 -4.5951 -5.2075 0
M  V30 54 H 0.9531 -0.3905 -5.8144 0
M  V30 55 H 0.1586 -1.2707 -7.1112 0
M  V30 56 H 1.7771 -5.1286 -7.0763 0
M  V30 57 H 2.5748 -4.2516 -5.773 0
M  V30 58 H 2.5183 -0.9454 -7.678 0
M  V30 59 H 3.0346 -1.6475 -6.1467 0
M  V30 60 H 1.5995 -3.0912 -8.4277 0
M  V30 61 H 3.2744 -3.3158 -7.9285 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 6 7
M  V30 34 1 19 20
M  V30 35 1 32 33
M  V30 36 1 3 34
M  V30 37 1 4 35
M  V30 38 1 6 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 24 49
M  V30 52 1 27 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 30 54
M  V30 57 1 30 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 60 1 32 58
M  V30 61 1 32 59
M  V30 62 1 33 60
M  V30 63 1 33 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01016

>  <SMILES>
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

$$$$
DB01047
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.0566 -0.5688 2.2769 0
M  V30 2 C 1.4085 -1.218 1.1027 0 CFG=2
M  V30 3 C 2.4287 -2.3566 1.52 0 CFG=2
M  V30 4 C 1.985 -0.0935 0.1855 0 CFG=1
M  V30 5 C 0.0721 -1.8103 0.5371 0 CFG=2
M  V30 6 C 1.696 -3.3162 2.4758 0
M  V30 7 C 3.6631 -1.7578 2.1941 0
M  V30 8 C 2.9598 -3.1895 0.3303 0
M  V30 9 O 2.5993 -0.6182 -0.9861 0
M  V30 10 C 0.9298 0.9649 -0.2119 0
M  V30 11 C -0.8962 -0.6553 0.2395 0 CFG=1
M  V30 12 C -0.5557 -2.7972 1.5357 0
M  V30 13 C 2.1188 -3.5955 3.7224 0
M  V30 14 C 0.4114 -3.8995 1.9466 0 CFG=2
M  V30 15 C 4.0781 -2.0392 3.4363 0
M  V30 16 C -0.3559 0.3528 -0.8015 0 CFG=1
M  V30 17 C -2.3007 -0.9735 -0.2732 0
M  V30 18 C 3.3403 -2.9907 4.288 0
M  V30 19 F -0.2123 -4.6675 2.8853 0
M  V30 20 C -1.583 1.3131 -0.9096 0 CFG=1
M  V30 21 C -0.0741 -0.3055 -2.1804 0
M  V30 22 C -2.7917 0.3636 -0.8742 0 CFG=2
M  V30 23 O 3.7286 -3.2663 5.4158 0
M  V30 24 O -1.7309 2.1171 0.2665 0
M  V30 25 C -1.5532 2.2143 -2.1552 0
M  V30 26 O -3.7532 0.9615 -0.0074 0
M  V30 27 C -3.1047 2.0363 0.6647 0
M  V30 28 O -2.029 1.8539 -3.2353 0
M  V30 29 C -0.8827 3.5799 -1.995 0
M  V30 30 C -3.1714 1.8047 2.1693 0
M  V30 31 C -3.8177 3.3342 0.2964 0
M  V30 32 O -0.5581 4.1832 -3.248 0
M  V30 33 C 0.5516 3.6692 -3.8438 0
M  V30 34 O 1.2906 2.8277 -3.3502 0
M  V30 35 C 0.753 4.2947 -5.1892 0
M  V30 36 H 2.7661 0.4423 0.7368 0
M  V30 37 H 0.2739 -2.3647 -0.3843 0
M  V30 38 H 4.266 -1.0684 1.6063 0
M  V30 39 H 3.4647 -4.0998 0.6803 0
M  V30 40 H 2.1652 -3.5083 -0.3505 0
M  V30 41 H 3.7001 -2.6434 -0.264 0
M  V30 42 H 2.9017 0.1334 -1.5301 0
M  V30 43 H 0.6874 1.5495 0.6843 0
M  V30 44 H 1.3694 1.6621 -0.9327 0
M  V30 45 H -1.0341 -0.1288 1.1954 0
M  V30 46 H -0.9031 -2.2663 2.4323 0
M  V30 47 H -1.4494 -3.2623 1.1023 0
M  V30 48 H 1.5797 -4.2628 4.3868 0
M  V30 49 H 0.6208 -4.5581 1.0977 0
M  V30 50 H 4.9684 -1.5985 3.8681 0
M  V30 51 H -2.2558 -1.744 -1.0509 0
M  V30 52 H -2.9546 -1.3343 0.5272 0
M  V30 53 H 0.5634 -1.1887 -2.1171 0
M  V30 54 H -0.9902 -0.6315 -2.6838 0
M  V30 55 H 0.4264 0.3985 -2.8522 0
M  V30 56 H -3.2667 0.1804 -1.8426 0
M  V30 57 H -1.5909 4.2462 -1.4939 0
M  V30 58 H 0.0072 3.5084 -1.3627 0
M  V30 59 H -2.6917 0.8585 2.4402 0
M  V30 60 H -2.653 2.5985 2.7173 0
M  V30 61 H -4.2083 1.7449 2.5168 0
M  V30 62 H -4.8617 3.321 0.6276 0
M  V30 63 H -3.835 3.4753 -0.7895 0
M  V30 64 H -3.313 4.2031 0.7316 0
M  V30 65 H -0.1217 4.111 -5.818 0
M  V30 66 H 0.9281 5.3675 -5.0764 0
M  V30 67 H 1.6262 3.8452 -5.6703 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 11 16
M  V30 36 1 12 14
M  V30 37 1 15 18
M  V30 38 1 20 22
M  V30 39 1 26 27
M  V30 40 1 4 36
M  V30 41 1 5 37
M  V30 42 1 7 38
M  V30 43 1 8 39
M  V30 44 1 8 40
M  V30 45 1 8 41
M  V30 46 1 9 42
M  V30 47 1 10 43
M  V30 48 1 10 44
M  V30 49 1 11 45
M  V30 50 1 12 46
M  V30 51 1 12 47
M  V30 52 1 13 48
M  V30 53 1 14 49
M  V30 54 1 15 50
M  V30 55 1 17 51
M  V30 56 1 17 52
M  V30 57 1 21 53
M  V30 58 1 21 54
M  V30 59 1 21 55
M  V30 60 1 22 56
M  V30 61 1 29 57
M  V30 62 1 29 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 30 61
M  V30 66 1 31 62
M  V30 67 1 31 63
M  V30 68 1 31 64
M  V30 69 1 35 65
M  V30 70 1 35 66
M  V30 71 1 35 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 4 5 11 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01047

>  <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O

$$$$
DB01388
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -6.2134 3.581 -3.342 0
M  V30 2 C -5.0043 3.3923 -2.7971 0
M  V30 3 C -4.0646 2.6187 -3.468 0
M  V30 4 C -4.7152 3.9556 -1.5629 0
M  V30 5 C -2.7957 2.4057 -2.9081 0
M  V30 6 C -3.4563 3.7589 -0.9975 0
M  V30 7 C -2.4789 3.006 -1.6724 0
M  V30 8 C -1.8539 1.4516 -3.6026 0
M  V30 9 C -1.0832 2.8414 -1.0712 0 CFG=1
M  V30 10 C -0.5155 1.2088 -2.8998 0
M  V30 11 C -0.5868 1.3695 -1.3652 0 CFG=1
M  V30 12 C -0.1639 4.0209 -1.5924 0
M  V30 13 O 0.7448 1.2379 -0.7787 0
M  V30 14 C -1.5227 0.2975 -0.718 0
M  V30 15 C 1.3164 3.901 -1.2125 0
M  V30 16 C -0.6494 5.3942 -1.0881 0
M  V30 17 C 1.489 0.096 -0.8768 0
M  V30 18 C -1.5258 0.3225 0.8229 0
M  V30 19 O 1.1392 -0.9432 -1.4174 0
M  V30 20 C 2.8259 0.3276 -0.1751 0
M  V30 21 N -2.1266 -0.8942 1.4114 0
M  V30 22 O 3.733 -0.7579 -0.3279 0
M  V30 23 C -1.1915 -2.0342 1.2972 0
M  V30 24 C -2.4707 -0.6405 2.8159 0
M  V30 25 C 4.9442 -0.5262 0.38 0
M  V30 26 C -1.7705 -3.3738 1.7736 0
M  V30 27 C -0.9647 -4.567 1.2502 0
M  V30 28 C 0.4596 -4.5401 1.6887 0
M  V30 29 N 0.9216 -4.8708 2.8771 0
M  V30 30 N 1.4796 -4.1381 0.8576 0
M  V30 31 C 2.2824 -4.7006 2.805 0
M  V30 32 C 2.6592 -4.2454 1.5477 0
M  V30 33 C 3.2683 -4.9166 3.7784 0
M  V30 34 C 3.9836 -3.9908 1.1885 0
M  V30 35 C 4.6067 -4.6685 3.4461 0
M  V30 36 C 4.955 -4.2141 2.1713 0
M  V30 37 H -4.3402 2.1655 -4.4161 0
M  V30 38 H -5.4691 4.5446 -1.0506 0
M  V30 39 H -3.2366 4.2086 -0.0314 0
M  V30 40 H -1.6633 1.8055 -4.6229 0
M  V30 41 H -2.3693 0.4857 -3.6884 0
M  V30 42 H -1.1414 2.9539 0.0197 0
M  V30 43 H -0.1483 0.2159 -3.1832 0
M  V30 44 H 0.2386 1.8946 -3.3055 0
M  V30 45 H -0.2138 4.0587 -2.6886 0
M  V30 46 H -1.213 -0.683 -1.0859 0
M  V30 47 H -2.5584 0.3978 -1.062 0
M  V30 48 H 1.8611 4.8225 -1.4484 0
M  V30 49 H 1.812 3.1109 -1.7826 0
M  V30 50 H 1.4397 3.7091 -0.1416 0
M  V30 51 H -1.6169 5.6655 -1.5188 0
M  V30 52 H 0.0462 6.1893 -1.3797 0
M  V30 53 H -0.7349 5.4074 0.0036 0
M  V30 54 H -0.5194 0.476 1.2298 0
M  V30 55 H -2.1194 1.1948 1.1247 0
M  V30 56 H 3.2792 1.2287 -0.603 0
M  V30 57 H 2.617 0.4789 0.8901 0
M  V30 58 H -0.2652 -1.8165 1.8456 0
M  V30 59 H -0.9116 -2.1696 0.2488 0
M  V30 60 H -3.0078 -1.4886 3.2525 0
M  V30 61 H -1.5848 -0.4337 3.4271 0
M  V30 62 H -3.1511 0.2151 2.897 0
M  V30 63 H 5.6198 -1.365 0.1939 0
M  V30 64 H 4.7513 -0.4634 1.4554 0
M  V30 65 H 5.426 0.3915 0.0289 0
M  V30 66 H -2.8033 -3.4793 1.4185 0
M  V30 67 H -1.7988 -3.4021 2.8697 0
M  V30 68 H -1.4256 -5.4932 1.6143 0
M  V30 69 H -1.0221 -4.602 0.1552 0
M  V30 70 H 1.3802 -3.8098 -0.0938 0
M  V30 71 H 2.9892 -5.273 4.7634 0
M  V30 72 H 4.2488 -3.6371 0.1977 0
M  V30 73 H 5.3813 -4.8365 4.1905 0
M  V30 74 H 6.0016 -4.0331 1.9359 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 6 7
M  V30 37 1 10 11
M  V30 38 2 31 32
M  V30 39 1 35 36
M  V30 40 1 3 37
M  V30 41 1 4 38
M  V30 42 1 6 39
M  V30 43 1 8 40
M  V30 44 1 8 41
M  V30 45 1 9 42
M  V30 46 1 10 43
M  V30 47 1 10 44
M  V30 48 1 12 45
M  V30 49 1 14 46
M  V30 50 1 14 47
M  V30 51 1 15 48
M  V30 52 1 15 49
M  V30 53 1 15 50
M  V30 54 1 16 51
M  V30 55 1 16 52
M  V30 56 1 16 53
M  V30 57 1 18 54
M  V30 58 1 18 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 24 61
M  V30 65 1 24 62
M  V30 66 1 25 63
M  V30 67 1 25 64
M  V30 68 1 25 65
M  V30 69 1 26 66
M  V30 70 1 26 67
M  V30 71 1 27 68
M  V30 72 1 27 69
M  V30 73 1 30 70
M  V30 74 1 33 71
M  V30 75 1 34 72
M  V30 76 1 35 73
M  V30 77 1 36 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01388

>  <SMILES>
COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C

$$$$
DB01177
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7176 -2.585 0.0807 0
M  V30 2 C 3.5204 -2.1425 -1.0477 0
M  V30 3 C 2.2074 -1.5496 -1.3812 0
M  V30 4 C 4.5823 -2.1988 -2.0673 0
M  V30 5 C 1.1852 -1.4911 -0.4182 0
M  V30 6 C 1.9771 -1.0457 -2.6591 0
M  V30 7 C 4.3508 -1.6975 -3.3446 0
M  V30 8 C 5.8261 -2.7586 -1.7495 0
M  V30 9 O 1.3633 -1.9928 0.8495 0
M  V30 10 C -0.0697 -0.9225 -0.7142 0
M  V30 11 C 3.043 -1.1086 -3.6817 0
M  V30 12 C 0.7257 -0.4876 -2.9668 0
M  V30 13 C 5.3615 -1.7529 -4.3124 0
M  V30 14 C 6.833 -2.8132 -2.7146 0
M  V30 15 C -0.299 -0.4094 -2.0055 0
M  V30 16 C -1.1246 -0.8257 0.3704 0 CFG=1
M  V30 17 O 2.8308 -0.6691 -4.8084 0
M  V30 18 O 0.4403 0.0018 -4.2178 0
M  V30 19 C 6.6009 -2.3108 -3.9947 0
M  V30 20 C -1.6495 0.1531 -2.4068 0
M  V30 21 O -0.7213 0.2459 1.228 0
M  V30 22 C -2.535 -0.5833 -0.176 0
M  V30 23 C -2.5817 0.52 -1.2362 0 CFG=1
M  V30 24 C -0.8266 -0.0671 2.6131 0 CFG=2
M  V30 25 O -2.2047 1.7822 -0.6723 0
M  V30 26 C -4.0281 0.7023 -1.7481 0
M  V30 27 O -2.1712 0.008 3.0772 0
M  V30 28 C 0.0872 0.8674 3.4048 0
M  V30 29 O -4.3215 0.6172 -2.9429 0
M  V30 30 C -5.1016 1.0026 -0.7282 0
M  V30 31 C -2.7298 1.3291 3.0075 0 CFG=2
M  V30 32 C -0.425 2.3079 3.3485 0 CFG=1
M  V30 33 C -1.9007 2.3668 3.7852 0 CFG=2
M  V30 34 C -4.1616 1.2363 3.5233 0
M  V30 35 N 0.4104 3.1815 4.2055 0
M  V30 36 O -1.9805 2.1435 5.2012 0
M  V30 37 H 6.0164 -3.1535 -0.7529 0
M  V30 38 H 2.2805 -2.3432 0.9252 0
M  V30 39 H 5.1894 -1.3634 -5.3145 0
M  V30 40 H 7.7992 -3.2483 -2.4676 0
M  V30 41 H -1.1524 -1.7806 0.9123 0
M  V30 42 H 1.2325 -0.1066 -4.7919 0
M  V30 43 H 7.386 -2.3538 -4.7468 0
M  V30 44 H -1.4947 1.0463 -3.0258 0
M  V30 45 H -2.1253 -0.6101 -3.0372 0
M  V30 46 H -3.1973 -0.336 0.659 0
M  V30 47 H -2.9156 -1.5152 -0.6163 0
M  V30 48 H -0.4729 -1.0892 2.792 0
M  V30 49 H -2.0139 2.3934 -1.4067 0
M  V30 50 H 0.1207 0.5263 4.4477 0
M  V30 51 H 1.1068 0.8221 3.003 0
M  V30 52 H -5.9918 1.3808 -1.2395 0
M  V30 53 H -5.3658 0.0909 -0.188 0
M  V30 54 H -4.7598 1.7709 -0.0307 0
M  V30 55 H -2.771 1.6314 1.9555 0
M  V30 56 H -0.354 2.6796 2.3188 0
M  V30 57 H -2.309 3.3684 3.6014 0
M  V30 58 H -4.7408 0.5404 2.9061 0
M  V30 59 H -4.6564 2.212 3.5022 0
M  V30 60 H -4.1935 0.8438 4.5455 0
M  V30 61 H 1.3158 3.3022 3.7479 0
M  V30 62 H 0.6269 2.6833 5.0709 0
M  V30 63 H -1.4258 2.8479 5.5858 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 7 11
M  V30 37 1 12 15
M  V30 38 1 14 19
M  V30 39 1 22 23
M  V30 40 1 32 33
M  V30 41 1 8 37
M  V30 42 1 9 38
M  V30 43 1 13 39
M  V30 44 1 14 40
M  V30 45 1 16 41
M  V30 46 1 18 42
M  V30 47 1 19 43
M  V30 48 1 20 44
M  V30 49 1 20 45
M  V30 50 1 22 46
M  V30 51 1 22 47
M  V30 52 1 24 48
M  V30 53 1 25 49
M  V30 54 1 28 50
M  V30 55 1 28 51
M  V30 56 1 30 52
M  V30 57 1 30 53
M  V30 58 1 30 54
M  V30 59 1 31 55
M  V30 60 1 32 56
M  V30 61 1 33 57
M  V30 62 1 34 58
M  V30 63 1 34 59
M  V30 64 1 34 60
M  V30 65 1 35 61
M  V30 66 1 35 62
M  V30 67 1 36 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 16 23 24 31 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01177

>  <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

$$$$
DB01218
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.0707 -5.0137 -0.3228 0
M  V30 2 C 1.6936 -5.1527 -1.3725 0
M  V30 3 C 0.5521 -4.3118 -1.2469 0
M  V30 4 C 1.7722 -6.1402 -2.3511 0
M  V30 5 C -0.5381 -4.4702 -2.1393 0
M  V30 6 C 0.4576 -3.3161 -0.2586 0
M  V30 7 C 0.7132 -6.3046 -3.2208 0
M  V30 8 C -1.6947 -3.6112 -2.0248 0
M  V30 9 C -0.4155 -5.4907 -3.1201 0
M  V30 10 C -0.6633 -2.4797 -0.1086 0
M  V30 11 Cl 0.7865 -7.5191 -4.4377 0
M  V30 12 C -1.7472 -2.6107 -1.0122 0
M  V30 13 C -2.8143 -3.7077 -2.8974 0
M  V30 14 C -0.6419 -1.4355 1.0064 0 CFG=1
M  V30 15 C -2.8866 -1.77 -0.9483 0
M  V30 16 C -3.9437 -2.877 -2.8069 0
M  V30 17 O 0.1627 -1.9003 2.0945 0
M  V30 18 C -0.0908 -0.0975 0.492 0
M  V30 19 C -3.9626 -1.8955 -1.8259 0
M  V30 20 C -5.085 -3.0219 -3.7825 0
M  V30 21 C -0.1492 0.9972 1.5669 0
M  V30 22 F -4.8738 -2.3249 -4.9322 0
M  V30 23 F -5.299 -4.3129 -4.1613 0
M  V30 24 F -6.2743 -2.5786 -3.2877 0
M  V30 25 N 0.1252 2.3558 1.0604 0
M  V30 26 C 1.4323 2.4943 0.3946 0
M  V30 27 C -0.1129 3.3448 2.1294 0
M  V30 28 C 2.6713 2.2649 1.2722 0
M  V30 29 C -0.0428 4.8054 1.6617 0
M  V30 30 C 3.9567 2.4309 0.4581 0
M  V30 31 C -0.4705 5.7623 2.7772 0
M  V30 32 C 5.192 2.2052 1.3152 0
M  V30 33 C -0.3968 7.2124 2.326 0
M  V30 34 H 2.6518 -6.7724 -2.43 0
M  V30 35 H 1.2843 -3.1751 0.4382 0
M  V30 36 H -1.211 -5.6741 -3.8363 0
M  V30 37 H -2.8305 -4.4524 -3.6908 0
M  V30 38 H -1.6502 -1.3191 1.4168 0
M  V30 39 H -2.961 -0.9763 -0.2086 0
M  V30 40 H -0.1623 -1.4738 2.9046 0
M  V30 41 H 0.9504 -0.241 0.1777 0
M  V30 42 H -0.6575 0.2271 -0.3893 0
M  V30 43 H -4.8113 -1.2193 -1.7339 0
M  V30 44 H -1.165 0.9883 1.9836 0
M  V30 45 H 0.5278 0.7483 2.393 0
M  V30 46 H 1.4974 3.4865 -0.0676 0
M  V30 47 H 1.4704 1.815 -0.4653 0
M  V30 48 H 0.5781 3.1907 2.9674 0
M  V30 49 H -1.1231 3.1824 2.5285 0
M  V30 50 H 2.652 1.2575 1.7026 0
M  V30 51 H 2.6847 2.9768 2.1051 0
M  V30 52 H -0.6934 4.9467 0.7899 0
M  V30 53 H 0.978 5.0609 1.3566 0
M  V30 54 H 3.9635 1.7198 -0.376 0
M  V30 55 H 3.9973 3.4381 0.0274 0
M  V30 56 H -1.4964 5.536 3.0902 0
M  V30 57 H 0.1742 5.6245 3.6529 0
M  V30 58 H 6.0981 2.3286 0.714 0
M  V30 59 H 5.2324 2.9219 2.1417 0
M  V30 60 H 5.1983 1.1946 1.7357 0
M  V30 61 H -0.7075 7.878 3.1374 0
M  V30 62 H 0.6239 7.4821 2.0375 0
M  V30 63 H -1.0548 7.3906 1.4695 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 7 9
M  V30 34 2 10 12
M  V30 35 1 16 19
M  V30 36 1 4 34
M  V30 37 1 6 35
M  V30 38 1 9 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 15 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 52 1 28 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 30 54
M  V30 57 1 30 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 60 1 32 58
M  V30 61 1 32 59
M  V30 62 1 32 60
M  V30 63 1 33 61
M  V30 64 1 33 62
M  V30 65 1 33 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01218

>  <SMILES>
CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

$$$$
DB00950
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.489 4.3766 5.493 0
M  V30 2 C -6.8589 3.552 6.1396 0
M  V30 3 O -6.2476 3.9426 7.2771 0
M  V30 4 C -6.6526 2.0731 5.7751 0
M  V30 5 C -5.5758 1.9526 4.6833 0
M  V30 6 C -8.0454 1.5519 5.3509 0
M  V30 7 C -6.2288 1.2369 7.0034 0
M  V30 8 C -5.8185 1.3646 3.4326 0
M  V30 9 C -4.2793 2.4443 4.9265 0
M  V30 10 C -4.8094 1.274 2.4655 0
M  V30 11 C -3.2714 2.3524 3.9618 0
M  V30 12 C -3.5246 1.7711 2.7153 0
M  V30 13 C -2.4411 1.6376 1.6665 0 CFG=1
M  V30 14 O -1.575 2.7696 1.7297 0
M  V30 15 C -1.6348 0.3483 1.8718 0
M  V30 16 C -0.5912 0.1287 0.7687 0
M  V30 17 C 0.1383 -1.2082 0.9666 0
M  V30 18 N 1.1775 -1.5386 -0.0155 0
M  V30 19 C 2.3235 -0.6316 0.0258 0
M  V30 20 C 0.6616 -1.7046 -1.3744 0
M  V30 21 C 3.455 -1.1565 -0.8616 0
M  V30 22 C 1.7459 -2.2415 -2.3122 0
M  V30 23 C 2.9937 -1.3233 -2.3301 0
M  V30 24 C 4.13 -1.8675 -3.2769 0
M  V30 25 O 4.5345 -3.1319 -2.713 0
M  V30 26 C 5.3966 -0.986 -3.3666 0
M  V30 27 C 3.5837 -2.107 -4.7001 0
M  V30 28 C 6.6158 -1.5649 -3.7777 0
M  V30 29 C 5.3879 0.3983 -3.1216 0
M  V30 30 C 3.5303 -3.3955 -5.2617 0
M  V30 31 C 3.1188 -1.0313 -5.482 0
M  V30 32 C 7.7806 -0.8036 -3.8945 0
M  V30 33 C 6.5547 1.1605 -3.2374 0
M  V30 34 C 3.0291 -3.6015 -6.5495 0
M  V30 35 C 2.6192 -1.2383 -6.7701 0
M  V30 36 C 7.7506 0.559 -3.618 0
M  V30 37 C 2.5736 -2.5233 -7.3028 0
M  V30 38 H -6.4543 4.8998 7.3292 0
M  V30 39 H -8.427 2.0789 4.4682 0
M  V30 40 H -8.0249 0.4802 5.1216 0
M  V30 41 H -8.7812 1.7022 6.1508 0
M  V30 42 H -6.9701 1.3128 7.808 0
M  V30 43 H -6.1244 0.177 6.7421 0
M  V30 44 H -5.2701 1.5617 7.4232 0
M  V30 45 H -6.795 0.9636 3.1745 0
M  V30 46 H -4.0328 2.9121 5.8784 0
M  V30 47 H -5.041 0.8089 1.5096 0
M  V30 48 H -2.2818 2.7459 4.187 0
M  V30 49 H -2.9077 1.6438 0.6735 0
M  V30 50 H -1.1427 2.8479 0.8639 0
M  V30 51 H -1.1155 0.3857 2.8386 0
M  V30 52 H -2.3147 -0.5124 1.9036 0
M  V30 53 H -1.0952 0.1459 -0.2038 0
M  V30 54 H 0.1288 0.9537 0.7821 0
M  V30 55 H 0.5885 -1.2266 1.9678 0
M  V30 56 H -0.6003 -2.0204 0.9727 0
M  V30 57 H 2.7038 -0.5546 1.0515 0
M  V30 58 H 2.0485 0.3793 -0.2986 0
M  V30 59 H 0.2809 -0.7568 -1.7745 0
M  V30 60 H -0.1717 -2.4174 -1.374 0
M  V30 61 H 3.8032 -2.1161 -0.4588 0
M  V30 62 H 4.2979 -0.4633 -0.7877 0
M  V30 63 H 1.3114 -2.3246 -3.3143 0
M  V30 64 H 2.0247 -3.256 -1.9997 0
M  V30 65 H 2.6596 -0.3421 -2.694 0
M  V30 66 H 5.1969 -2.9363 -2.0293 0
M  V30 67 H 6.6583 -2.6249 -4.0268 0
M  V30 68 H 4.4741 0.9156 -2.8431 0
M  V30 69 H 3.8767 -4.2571 -4.6942 0
M  V30 70 H 3.1486 -0.0154 -5.096 0
M  V30 71 H 8.7068 -1.2754 -4.2119 0
M  V30 72 H 6.5266 2.2288 -3.0375 0
M  V30 73 H 2.9966 -4.6066 -6.9616 0
M  V30 74 H 2.2696 -0.3941 -7.3586 0
M  V30 75 H 8.655 1.154 -3.7124 0
M  V30 76 H 2.1866 -2.6848 -8.3051 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 32 36
M  V30 36 2 34 37
M  V30 37 1 11 12
M  V30 38 1 22 23
M  V30 39 1 33 36
M  V30 40 1 35 37
M  V30 41 1 3 38
M  V30 42 1 6 39
M  V30 43 1 6 40
M  V30 44 1 6 41
M  V30 45 1 7 42
M  V30 46 1 7 43
M  V30 47 1 7 44
M  V30 48 1 8 45
M  V30 49 1 9 46
M  V30 50 1 10 47
M  V30 51 1 11 48
M  V30 52 1 13 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 15 52
M  V30 56 1 16 53
M  V30 57 1 16 54
M  V30 58 1 17 55
M  V30 59 1 17 56
M  V30 60 1 19 57
M  V30 61 1 19 58
M  V30 62 1 20 59
M  V30 63 1 20 60
M  V30 64 1 21 61
M  V30 65 1 21 62
M  V30 66 1 22 63
M  V30 67 1 22 64
M  V30 68 1 23 65
M  V30 69 1 25 66
M  V30 70 1 28 67
M  V30 71 1 29 68
M  V30 72 1 30 69
M  V30 73 1 31 70
M  V30 74 1 32 71
M  V30 75 1 33 72
M  V30 76 1 34 73
M  V30 77 1 35 74
M  V30 78 1 36 75
M  V30 79 1 37 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00950

>  <SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

$$$$
DB00941
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.3544 -0.3191 -2.9546 0 CHG=1
M  V30 2 C -4.5803 -1.3101 -3.1967 0
M  V30 3 C -2.5556 -0.7768 -1.7147 0
M  V30 4 C -3.8937 1.0955 -2.7667 0
M  V30 5 C -2.474 -0.3101 -4.2004 0
M  V30 6 C -5.5478 -1.4213 -2.0118 0
M  V30 7 C -4.1787 -2.777 -3.3945 0
M  V30 8 C -1.3475 0.1147 -1.3925 0
M  V30 9 C -5.5229 -2.7355 -1.4925 0
M  V30 10 C -6.4104 -0.4716 -1.4774 0
M  V30 11 C -4.6882 -3.5619 -2.3354 0
M  V30 12 C -3.4797 -3.3734 -4.4371 0
M  V30 13 C -0.6054 -0.4027 -0.1502 0
M  V30 14 C -6.294 -3.0833 -0.3943 0
M  V30 15 C -7.188 -0.8225 -0.3708 0
M  V30 16 C -4.4357 -4.9234 -2.271 0
M  V30 17 C -3.2258 -4.7457 -4.3723 0
M  V30 18 C 0.607 0.4697 0.1948 0
M  V30 19 C -7.1205 -2.1124 0.1739 0
M  V30 20 C -3.688 -5.5112 -3.2926 0
M  V30 21 C 1.3491 -0.0478 1.437 0
M  V30 22 C 2.5576 0.8433 1.7589 0
M  V30 23 N 3.3565 0.3853 2.9987 0 CHG=1
M  V30 24 C 4.5829 1.3758 3.2405 0
M  V30 25 C 2.4763 0.3771 4.2447 0
M  V30 26 C 3.8949 -1.0294 2.8111 0
M  V30 27 C 4.182 2.843 3.4383 0
M  V30 28 C 5.55 1.4865 2.0553 0
M  V30 29 C 4.6916 3.6277 2.3791 0
M  V30 30 C 3.4837 3.44 4.4811 0
M  V30 31 C 5.5256 2.8007 1.536 0
M  V30 32 C 6.4118 0.5363 1.5207 0
M  V30 33 C 4.4397 4.9894 2.3148 0
M  V30 34 C 3.2305 4.8126 4.4165 0
M  V30 35 C 6.2965 3.1481 0.4375 0
M  V30 36 C 7.1891 0.8868 0.414 0
M  V30 37 C 3.6926 5.5778 3.3366 0
M  V30 38 C 7.1221 2.1768 -0.1308 0
M  V30 39 H -5.1209 -0.9527 -4.0823 0
M  V30 40 H -2.214 -1.7997 -1.9027 0
M  V30 41 H -3.2436 -0.7803 -0.863 0
M  V30 42 H -4.6478 1.2884 -3.5351 0
M  V30 43 H -3.072 1.8095 -2.8768 0
M  V30 44 H -4.3092 1.1906 -1.7616 0
M  V30 45 H -1.8732 -1.2212 -4.2216 0
M  V30 46 H -1.803 0.5531 -4.1583 0
M  V30 47 H -3.1155 -0.2287 -5.0826 0
M  V30 48 H -0.6491 0.1346 -2.2356 0
M  V30 49 H -1.6693 1.1447 -1.2053 0
M  V30 50 H -6.5222 0.5198 -1.903 0
M  V30 51 H -3.1491 -2.8199 -5.3094 0
M  V30 52 H -0.275 -1.4337 -0.3257 0
M  V30 53 H -1.2939 -0.4246 0.7033 0
M  V30 54 H -6.2943 -4.0935 0.0052 0
M  V30 55 H -7.8744 -0.0974 0.065 0
M  V30 56 H -4.8337 -5.5397 -1.4699 0
M  V30 57 H -2.6826 -5.238 -5.1781 0
M  V30 58 H 0.2766 1.5008 0.3704 0
M  V30 59 H 1.2954 0.4917 -0.6586 0
M  V30 60 H -7.7488 -2.3699 1.0256 0
M  V30 61 H -3.4941 -6.5827 -3.2712 0
M  V30 62 H 1.6704 -1.0778 1.25 0
M  V30 63 H 0.6507 -0.0672 2.2804 0
M  V30 64 H 2.2163 1.8665 1.947 0
M  V30 65 H 3.2453 0.8466 0.9072 0
M  V30 66 H 5.1236 1.0184 4.126 0
M  V30 67 H 1.876 1.2887 4.2661 0
M  V30 68 H 3.1179 0.2956 5.1269 0
M  V30 69 H 1.8048 -0.4856 4.2031 0
M  V30 70 H 3.0728 -1.7429 2.9217 0
M  V30 71 H 4.3099 -1.1249 1.806 0
M  V30 72 H 4.6491 -1.2225 3.5794 0
M  V30 73 H 3.153 2.8869 5.3537 0
M  V30 74 H 6.5231 -0.4551 1.9465 0
M  V30 75 H 4.8377 5.6056 1.5135 0
M  V30 76 H 2.6878 5.3054 5.2225 0
M  V30 77 H 6.297 4.1583 0.038 0
M  V30 78 H 7.8749 0.1613 -0.022 0
M  V30 79 H 3.4993 6.6495 3.3153 0
M  V30 80 H 7.7501 2.434 -0.9826 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 2 33 37
M  V30 37 2 35 38
M  V30 38 1 9 11
M  V30 39 1 15 19
M  V30 40 1 17 20
M  V30 41 1 29 31
M  V30 42 1 34 37
M  V30 43 1 36 38
M  V30 44 1 2 39
M  V30 45 1 3 40
M  V30 46 1 3 41
M  V30 47 1 4 42
M  V30 48 1 4 43
M  V30 49 1 4 44
M  V30 50 1 5 45
M  V30 51 1 5 46
M  V30 52 1 5 47
M  V30 53 1 8 48
M  V30 54 1 8 49
M  V30 55 1 10 50
M  V30 56 1 12 51
M  V30 57 1 13 52
M  V30 58 1 13 53
M  V30 59 1 14 54
M  V30 60 1 15 55
M  V30 61 1 16 56
M  V30 62 1 17 57
M  V30 63 1 18 58
M  V30 64 1 18 59
M  V30 65 1 19 60
M  V30 66 1 20 61
M  V30 67 1 21 62
M  V30 68 1 21 63
M  V30 69 1 22 64
M  V30 70 1 22 65
M  V30 71 1 24 66
M  V30 72 1 25 67
M  V30 73 1 25 68
M  V30 74 1 25 69
M  V30 75 1 26 70
M  V30 76 1 26 71
M  V30 77 1 26 72
M  V30 78 1 30 73
M  V30 79 1 32 74
M  V30 80 1 33 75
M  V30 81 1 34 76
M  V30 82 1 35 77
M  V30 83 1 36 78
M  V30 84 1 37 79
M  V30 85 1 38 80
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00941

>  <SMILES>
C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2

$$$$
DB01697
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6391 1.1187 0.1597 0
M  V30 2 C 1.3192 0.2942 1.0985 0 CFG=1
M  V30 3 C 0.2818 0.3871 -1.0249 0 CFG=1
M  V30 4 O 1.7224 1.0914 2.2212 0
M  V30 5 C 0.3529 -0.7869 1.6042 0 CFG=2
M  V30 6 C -0.7435 -0.7133 -0.6917 0 CFG=2
M  V30 7 C -0.2753 1.4015 -2.0301 0
M  V30 8 C 2.7682 2.0295 1.8903 0 CFG=1
M  V30 9 O 0.9869 -1.6674 2.5451 0
M  V30 10 C -0.1712 -1.6155 0.4258 0 CFG=2
M  V30 11 O -0.9655 -1.4977 -1.8732 0
M  V30 12 O 0.7233 2.3731 -2.3438 0
M  V30 13 C 2.1801 3.4541 1.8156 0 CFG=2
M  V30 14 C 3.8472 1.9666 2.9868 0 CFG=2
M  V30 15 O -1.1613 -2.529 0.9317 0
M  V30 16 C -2.3546 -1.6524 -2.2118 0 CFG=2
M  V30 17 O 1.3372 3.5699 0.6538 0
M  V30 18 C 3.285 4.5137 1.7385 0 CFG=1
M  V30 19 O 4.8694 2.9464 2.7508 0
M  V30 20 C 4.5345 0.5955 3.0244 0
M  V30 21 O -3.0786 -2.1651 -1.1076 0
M  V30 22 C -2.4105 -2.5961 -3.4303 0 CFG=2
M  V30 23 O 2.7294 5.8266 1.9228 0
M  V30 24 C 4.3535 4.2655 2.8142 0 CFG=1
M  V30 25 O 5.1577 0.3133 1.7729 0
M  V30 26 C -4.4573 -2.4203 -1.3876 0 CFG=1
M  V30 27 O -1.8227 -1.9377 -4.5663 0
M  V30 28 C -3.854 -2.9998 -3.7435 0 CFG=2
M  V30 29 O 5.4287 5.168 2.5867 0
M  V30 30 C -4.5753 -3.4878 -2.4808 0 CFG=2
M  V30 31 C -5.0851 -2.8681 -0.0642 0
M  V30 32 O -3.8789 -4.059 -4.7156 0
M  V30 33 O -5.9425 -3.7519 -2.8174 0
M  V30 34 O -4.3727 -3.9884 0.4602 0
M  V30 35 H 2.212 -0.1677 0.6562 0
M  V30 36 H 1.1946 -0.0452 -1.457 0
M  V30 37 H -0.4909 -0.3261 2.1334 0
M  V30 38 H -1.6745 -0.2507 -0.3366 0
M  V30 39 H -0.5735 0.9172 -2.9642 0
M  V30 40 H -1.1376 1.9365 -1.6185 0
M  V30 41 H 3.2125 1.7908 0.9142 0
M  V30 42 H 1.3623 -1.0897 3.237 0
M  V30 43 H 0.6287 -2.2464 0.018 0
M  V30 44 H 0.9695 2.8179 -1.5072 0
M  V30 45 H 1.5298 3.6455 2.6781 0
M  V30 46 H 3.4004 2.1401 3.975 0
M  V30 47 H -0.7281 -2.9797 1.6845 0
M  V30 48 H -2.7417 -0.6611 -2.4819 0
M  V30 49 H 0.7198 2.8114 0.6993 0
M  V30 50 H 3.7355 4.5002 0.738 0
M  V30 51 H 5.3169 0.579 3.7903 0
M  V30 52 H 3.8221 -0.2055 3.2415 0
M  V30 53 H -1.8124 -3.4975 -3.2457 0
M  V30 54 H 3.478 6.4418 1.8014 0
M  V30 55 H 3.9569 4.4748 3.8157 0
M  V30 56 H 5.7841 1.0469 1.6149 0
M  V30 57 H -4.9516 -1.4914 -1.7007 0
M  V30 58 H -0.8786 -1.8276 -4.3493 0
M  V30 59 H -4.3926 -2.1601 -4.2004 0
M  V30 60 H 6.0251 5.049 3.3448 0
M  V30 61 H -4.1209 -4.4361 -2.1658 0
M  V30 62 H -5.0179 -2.0672 0.6798 0
M  V30 63 H -6.1372 -3.1428 -0.1808 0
M  V30 64 H -4.8219 -4.2888 -4.8214 0
M  V30 65 H -6.2682 -4.4052 -2.1692 0
M  V30 66 H -3.4362 -3.6946 0.5087 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 6 10
M  V30 35 1 19 24
M  V30 36 1 28 30
M  V30 37 1 2 35
M  V30 38 1 3 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 7 39
M  V30 42 1 7 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 10 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 16 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 20 51
M  V30 54 1 20 52
M  V30 55 1 22 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 25 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 31 62
M  V30 65 1 31 63
M  V30 66 1 32 64
M  V30 67 1 33 65
M  V30 68 1 34 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 2 3 5 6 8 10 13 14 16 18 22 24 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01697

>  <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

$$$$
DB00975
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8921 4.2612 -0.8668 0
M  V30 2 C -1.1229 4.7014 -1.9806 0
M  V30 3 C 0.1398 3.8509 -2.1769 0
M  V30 4 N -0.1579 2.5152 -2.69 0
M  V30 5 C -0.153 1.4226 -1.8516 0
M  V30 6 C -0.4222 2.3215 -4.1089 0
M  V30 7 N -0.3606 0.2163 -2.3764 0
M  V30 8 N 0.0903 1.5822 -0.5548 0
M  V30 9 C -1.8972 2.0247 -4.4102 0
M  V30 10 C -0.2905 -0.874 -1.5799 0
M  V30 11 C 0.1025 0.5024 0.2721 0
M  V30 12 O -2.084 1.7949 -5.8072 0
M  V30 13 N -0.481 -2.1096 -2.2129 0
M  V30 14 C -0.0604 -0.7911 -0.1974 0
M  V30 15 C 0.3053 0.5805 1.6621 0
M  V30 16 C 0.5677 -3.1207 -2.0999 0
M  V30 17 C -1.2892 -2.1564 -3.4279 0
M  V30 18 N -0.0261 -1.8858 0.6059 0
M  V30 19 N 0.3736 -0.5244 2.4415 0
M  V30 20 N 0.425 1.7838 2.3641 0
M  V30 21 C 1.4931 -3.0427 -3.3177 0
M  V30 22 C -0.4016 -2.0711 -4.6695 0
M  V30 23 C 0.1917 -1.7272 1.9074 0
M  V30 24 C 1.4937 1.8562 3.3595 0
M  V30 25 C -0.1046 3.0342 1.827 0
M  V30 26 C 0.7064 -3.1233 -4.626 0
M  V30 27 N 0.2199 -2.8323 2.7232 0
M  V30 28 C 1.1243 2.8221 4.4828 0
M  V30 29 C -0.4608 4.0004 2.9573 0
M  V30 30 C 0.5662 -2.6867 4.1327 0
M  V30 31 C 0.0395 -4.1666 2.1609 0
M  V30 32 C 0.6942 4.1769 3.9343 0
M  V30 33 C -0.6106 -2.1549 4.9583 0
M  V30 34 C 1.3545 -4.7253 1.6019 0
M  V30 35 O -0.3 -2.1979 6.3514 0
M  V30 36 O 2.217 -5.1449 2.6604 0
M  V30 37 H -2.7576 4.6996 -0.9227 0
M  V30 38 H -0.8349 5.7401 -1.7884 0
M  V30 39 H -1.7548 4.6833 -2.8732 0
M  V30 40 H 0.7871 4.3625 -2.9001 0
M  V30 41 H 0.7124 3.8143 -1.2437 0
M  V30 42 H 0.2157 1.529 -4.5219 0
M  V30 43 H -0.1351 3.2177 -4.6745 0
M  V30 44 H -2.271 1.1501 -3.8709 0
M  V30 45 H -2.5261 2.874 -4.1279 0
M  V30 46 H -1.6529 0.9459 -6.0086 0
M  V30 47 H 1.1742 -3.0256 -1.1953 0
M  V30 48 H 0.0994 -4.1118 -2.0596 0
M  V30 49 H -1.8311 -3.1108 -3.4439 0
M  V30 50 H -2.0602 -1.3767 -3.4445 0
M  V30 51 H 2.2267 -3.8555 -3.2767 0
M  V30 52 H 2.0542 -2.1001 -3.2924 0
M  V30 53 H 0.0513 -1.0757 -4.7423 0
M  V30 54 H -1.0103 -2.2111 -5.5697 0
M  V30 55 H 1.7179 0.8867 3.8194 0
M  V30 56 H 2.4148 2.1935 2.8676 0
M  V30 57 H 0.6359 3.5011 1.1681 0
M  V30 58 H -1.0278 2.8622 1.2634 0
M  V30 59 H 1.3834 -2.9851 -5.4762 0
M  V30 60 H 0.2651 -4.1225 -4.725 0
M  V30 61 H 1.9781 2.9483 5.1578 0
M  V30 62 H 0.3056 2.395 5.0758 0
M  V30 63 H -1.3346 3.6175 3.5 0
M  V30 64 H -0.7462 4.9711 2.5365 0
M  V30 65 H 1.4464 -2.0442 4.2665 0
M  V30 66 H 0.8687 -3.6548 4.5523 0
M  V30 67 H -0.7245 -4.1556 1.3742 0
M  V30 68 H -0.3371 -4.8397 2.9413 0
M  V30 69 H 1.5389 4.6609 3.4299 0
M  V30 70 H 0.3886 4.8319 4.7577 0
M  V30 71 H -0.8494 -1.1203 4.6948 0
M  V30 72 H -1.5035 -2.7667 4.7914 0
M  V30 73 H 1.1484 -5.6031 0.9818 0
M  V30 74 H 1.8847 -3.9845 0.9959 0
M  V30 75 H -1.0521 -1.7872 6.8113 0
M  V30 76 H 3.0931 -5.2942 2.2673 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 11 14
M  V30 37 2 19 23
M  V30 38 1 22 26
M  V30 39 1 29 32
M  V30 40 1 1 37
M  V30 41 1 2 38
M  V30 42 1 2 39
M  V30 43 1 3 40
M  V30 44 1 3 41
M  V30 45 1 6 42
M  V30 46 1 6 43
M  V30 47 1 9 44
M  V30 48 1 9 45
M  V30 49 1 12 46
M  V30 50 1 16 47
M  V30 51 1 16 48
M  V30 52 1 17 49
M  V30 53 1 17 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 24 55
M  V30 59 1 24 56
M  V30 60 1 25 57
M  V30 61 1 25 58
M  V30 62 1 26 59
M  V30 63 1 26 60
M  V30 64 1 28 61
M  V30 65 1 28 62
M  V30 66 1 29 63
M  V30 67 1 29 64
M  V30 68 1 30 65
M  V30 69 1 30 66
M  V30 70 1 31 67
M  V30 71 1 31 68
M  V30 72 1 32 69
M  V30 73 1 32 70
M  V30 74 1 33 71
M  V30 75 1 33 72
M  V30 76 1 34 73
M  V30 77 1 34 74
M  V30 78 1 35 75
M  V30 79 1 36 76
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00975

>  <SMILES>
OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1

$$$$
DB01633
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.4004 4.6523 1.9231 0
M  V30 2 C 1.7277 4.9407 1.7597 0 CFG=1
M  V30 3 C 2.385 5.03 3.1388 0 CFG=2
M  V30 4 C 2.3741 3.8628 0.8935 0 CFG=1
M  V30 5 O 2.4676 3.7747 3.8031 0
M  V30 6 O 1.6466 5.9106 3.9769 0
M  V30 7 O 3.6445 4.3183 0.4165 0
M  V30 8 C 2.5366 2.538 1.6571 0 CFG=1
M  V30 9 C 3.1491 2.75 3.057 0 CFG=1
M  V30 10 O 1.241 1.9432 1.8444 0
M  V30 11 C 4.6634 3.0065 3.0434 0
M  V30 12 C 0.9696 0.861 0.9501 0 CFG=2
M  V30 13 O 5.1536 3.0359 4.3841 0
M  V30 14 O 0.9627 1.3109 -0.3995 0
M  V30 15 C -0.416 0.32 1.3163 0 CFG=2
M  V30 16 C 0.725 0.2256 -1.315 0 CFG=1
M  V30 17 O -0.4593 -0.1422 2.6753 0
M  V30 18 C -0.8013 -0.8391 0.3941 0 CFG=2
M  V30 19 C -0.6446 -0.4542 -1.0923 0 CFG=2
M  V30 20 C 0.8274 0.8025 -2.7337 0
M  V30 21 O -2.1648 -1.1886 0.6987 0
M  V30 22 O -0.6864 -1.5747 -1.9926 0
M  V30 23 O 2.077 1.4802 -2.8811 0
M  V30 24 C -1.9339 -2.2773 -2.0257 0 CFG=2
M  V30 25 O -1.8996 -3.3286 -1.0665 0
M  V30 26 C -2.0953 -2.8689 -3.4416 0 CFG=2
M  V30 27 C -3.1497 -4.0364 -1.0188 0 CFG=1
M  V30 28 O -2.2041 -1.8019 -4.3995 0
M  V30 29 C -3.3411 -3.7612 -3.5032 0 CFG=2
M  V30 30 C -3.377 -4.7693 -2.3435 0 CFG=2
M  V30 31 C -3.0648 -4.9906 0.1744 0
M  V30 32 O -3.3665 -4.4985 -4.7377 0
M  V30 33 O -4.6405 -5.4411 -2.3799 0
M  V30 34 O -2.8488 -4.2371 1.3694 0
M  V30 35 H 1.7739 5.9203 1.2715 0
M  V30 36 H 3.3894 5.4553 3.0529 0
M  V30 37 H 1.7308 3.7164 0.019 0
M  V30 38 H 0.7206 5.6196 3.8876 0
M  V30 39 H 3.8522 3.8268 -0.3999 0
M  V30 40 H 3.1886 1.8549 1.0972 0
M  V30 41 H 2.9806 1.8374 3.6433 0
M  V30 42 H 5.1897 2.2082 2.5119 0
M  V30 43 H 4.9321 3.9601 2.5848 0
M  V30 44 H 1.7372 0.0909 1.1034 0
M  V30 45 H 4.5178 3.5679 4.9025 0
M  V30 46 H -1.1668 1.1172 1.2387 0
M  V30 47 H 1.5399 -0.501 -1.1929 0
M  V30 48 H -0.1459 0.6107 3.2174 0
M  V30 49 H -0.2029 -1.7299 0.62 0
M  V30 50 H -1.4474 0.243 -1.3671 0
M  V30 51 H 0.7697 0.021 -3.4964 0
M  V30 52 H 0.0364 1.5368 -2.9194 0
M  V30 53 H -2.2164 -1.2076 1.678 0
M  V30 54 H 2.1045 2.1192 -2.1461 0
M  V30 55 H -2.7566 -1.5786 -1.8227 0
M  V30 56 H -1.211 -3.456 -3.7195 0
M  V30 57 H -3.9579 -3.3195 -0.82 0
M  V30 58 H -1.3198 -1.3968 -4.4455 0
M  V30 59 H -4.2464 -3.1408 -3.505 0
M  V30 60 H -2.5966 -5.5228 -2.5105 0
M  V30 61 H -3.9838 -5.5695 0.2998 0
M  V30 62 H -2.2205 -5.6794 0.0685 0
M  V30 63 H -4.19 -5.0218 -4.7083 0
M  V30 64 H -4.5541 -6.2744 -1.8831 0
M  V30 65 H -2.2476 -3.5078 1.1124 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 8 9
M  V30 35 1 18 19
M  V30 36 1 29 30
M  V30 37 1 2 35
M  V30 38 1 3 36
M  V30 39 1 4 37
M  V30 40 1 6 38
M  V30 41 1 7 39
M  V30 42 1 8 40
M  V30 43 1 9 41
M  V30 44 1 11 42
M  V30 45 1 11 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 19 50
M  V30 53 1 20 51
M  V30 54 1 20 52
M  V30 55 1 21 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 30 60
M  V30 63 1 31 61
M  V30 64 1 31 62
M  V30 65 1 32 63
M  V30 66 1 33 64
M  V30 67 1 34 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 2 3 4 8 9 12 15 16 18 19 24 26 27 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01633

>  <SMILES>
[H][C@]1(F)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O

$$$$
DB01066
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.5768 0.1658 -0.0829 0
M  V30 2 C -0.2593 -0.4324 1.0153 0 CFG=1
M  V30 3 C -1.833 -1.47 -0.846 0
M  V30 4 N 0.8138 -0.9067 0.1746 0
M  V30 5 C 0.7595 0.6011 1.5893 0 CFG=1
M  V30 6 C -0.5487 -2.1466 -1.2984 0
M  V30 7 C 0.6771 -1.8154 -0.8268 0
M  V30 8 C 1.7871 -0.1045 0.6475 0
M  V30 9 N 0.5262 2.04 1.3192 0
M  V30 10 C -0.7827 -3.1502 -2.3336 0
M  V30 11 C 1.9201 -2.4005 -1.4047 0
M  V30 12 O 2.949 0.0488 0.3545 0
M  V30 13 C -0.4113 2.7613 2.0273 0
M  V30 14 C -0.5433 -4.4715 -2.2881 0
M  V30 15 O 2.1887 -2.5388 -2.5845 0
M  V30 16 O 2.7469 -2.823 -0.4293 0
M  V30 17 O -1.1068 2.3008 2.9215 0
M  V30 18 C -0.5767 4.2099 1.5709 0
M  V30 19 C -0.0028 -5.1758 -1.1754 0
M  V30 20 N 0.4147 5.058 1.5824 0
M  V30 21 C -1.8698 4.6744 1.0635 0
M  V30 22 S -0.7152 -5.113 0.3965 0
M  V30 23 C 1.078 -6.053 -1.14 0
M  V30 24 O 1.5906 4.5001 2.1053 0
M  V30 25 N -2.0289 5.9638 0.5485 0
M  V30 26 C -3.0285 3.9175 1.0243 0
M  V30 27 C 0.4775 -6.1897 0.9777 0
M  V30 28 N 1.3508 -6.6169 0.0968 0
M  V30 29 C 1.9589 -6.4184 -2.2831 0
M  V30 30 C 2.5836 5.5195 2.157 0
M  V30 31 C -3.259 6.1594 0.1498 0
M  V30 32 S -4.315 4.8246 0.3481 0
M  V30 33 N -3.6803 7.3111 -0.3794 0
M  V30 34 H -0.587 -1.1736 1.7539 0
M  V30 35 H -2.5013 -1.3054 -1.6986 0
M  V30 36 H -2.3597 -2.1139 -0.1327 0
M  V30 37 H 1.0001 0.4374 2.6475 0
M  V30 38 H 1.1023 2.5513 0.6549 0
M  V30 39 H -1.2032 -2.7491 -3.2573 0
M  V30 40 H -0.7307 -5.0555 -3.1873 0
M  V30 41 H 3.537 -3.1521 -0.9029 0
M  V30 42 H -3.1907 2.9011 1.3551 0
M  V30 43 H 0.5027 -6.5042 2.0127 0
M  V30 44 H 1.3786 -6.9038 -3.0739 0
M  V30 45 H 2.7448 -7.1109 -1.9658 0
M  V30 46 H 2.4406 -5.5274 -2.6974 0
M  V30 47 H 2.2563 6.3339 2.8107 0
M  V30 48 H 2.7879 5.8999 1.1515 0
M  V30 49 H 3.5011 5.0869 2.5641 0
M  V30 50 H -4.6339 7.454 -0.6795 0
M  V30 51 H -3.0301 8.0802 -0.4764 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 5 8
M  V30 34 2 6 7
M  V30 35 2 27 28
M  V30 36 1 31 32
M  V30 37 1 2 34
M  V30 38 1 3 35
M  V30 39 1 3 36
M  V30 40 1 5 37
M  V30 41 1 9 38
M  V30 42 1 10 39
M  V30 43 1 14 40
M  V30 44 1 16 41
M  V30 45 1 26 42
M  V30 46 1 27 43
M  V30 47 1 29 44
M  V30 48 1 29 45
M  V30 49 1 29 46
M  V30 50 1 30 47
M  V30 51 1 30 48
M  V30 52 1 30 49
M  V30 53 1 33 50
M  V30 54 1 33 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01066

>  <SMILES>
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

$$$$
DB01640
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -6.4029 3.3192 -5.3472 0
M  V30 2 C -4.5721 2.6862 -4.5929 0
M  V30 3 C -4.5262 1.6408 -3.6691 0
M  V30 4 C -3.399 3.3108 -5.011 0
M  V30 5 C -3.2964 1.2044 -3.151 0
M  V30 6 C -2.1731 2.8883 -4.4988 0
M  V30 7 C -2.1213 1.8434 -3.5735 0
M  V30 8 C -3.2531 0.0801 -2.1355 0
M  V30 9 C -3.1627 0.5728 -0.7078 0
M  V30 10 C -2.0417 0.5699 0.0571 0
M  V30 11 C -4.4767 0.9996 -0.1108 0
M  V30 12 N -0.8023 0.1672 -0.4275 0
M  V30 13 C -2.0751 1.1489 1.4663 0
M  V30 14 O -5.5327 0.7863 -0.7079 0
M  V30 15 C -4.5029 1.6263 1.262 0
M  V30 16 C 0.3395 -0.2959 0.2507 0
M  V30 17 C -3.1561 2.2073 1.6313 0
M  V30 18 C 0.2852 -0.9674 1.4773 0
M  V30 19 C 1.6015 -0.0303 -0.3043 0
M  V30 20 C 1.4538 -1.3758 2.1284 0
M  V30 21 C 2.7762 -0.4328 0.3391 0
M  V30 22 C 2.6974 -1.1212 1.5493 0
M  V30 23 C 3.9276 -1.5431 2.2679 0
M  V30 24 N 4.0467 -1.1763 3.5097 0
M  V30 25 C 5.0221 -2.3008 1.5171 0 CFG=1
M  V30 26 N 5.1893 -1.4903 4.1724 0
M  V30 27 C 5.8176 -3.14 2.5118 0
M  V30 28 C 4.5102 -3.2243 0.4103 0
M  V30 29 C 6.1517 -2.3684 3.7539 0
M  V30 30 O 7.179 -2.5653 4.3975 0
M  V30 31 H -5.4478 1.1637 -3.3383 0
M  V30 32 H -3.4243 4.1262 -5.729 0
M  V30 33 H -1.2561 3.3762 -4.8198 0
M  V30 34 H -1.1533 1.5377 -3.1877 0
M  V30 35 H -2.4148 -0.5807 -2.3875 0
M  V30 36 H -4.1317 -0.5668 -2.2594 0
M  V30 37 H -0.706 0.1365 -1.436 0
M  V30 38 H -2.2425 0.3435 2.1903 0
M  V30 39 H -1.1163 1.6229 1.7083 0
M  V30 40 H -5.2556 2.4221 1.2681 0
M  V30 41 H -4.8046 0.8564 1.9808 0
M  V30 42 H -3.1741 2.5681 2.6658 0
M  V30 43 H -2.9313 3.0709 0.9919 0
M  V30 44 H -0.6696 -1.213 1.9316 0
M  V30 45 H 1.6796 0.519 -1.2398 0
M  V30 46 H 1.3865 -1.8933 3.0827 0
M  V30 47 H 3.7378 -0.1869 -0.1025 0
M  V30 48 H 5.687 -1.5439 1.0808 0
M  V30 49 H 5.3372 -1.0297 5.0652 0
M  V30 50 H 6.7499 -3.4876 2.0525 0
M  V30 51 H 5.2454 -4.0217 2.8269 0
M  V30 52 H 3.7154 -3.8833 0.7771 0
M  V30 53 H 5.3192 -3.8517 0.0203 0
M  V30 54 H 4.1113 -2.6617 -0.438 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 6 7
M  V30 31 1 15 17
M  V30 32 1 21 22
M  V30 33 1 27 29
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 8 35
M  V30 39 1 8 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 27 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 56 1 28 53
M  V30 57 1 28 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01640

>  <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC(I)=CC=C3)C(=O)CCC2)C=C1

$$$$
DB00966
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.0424 2.3187 -4.4812 0
M  V30 2 C -4.2127 2.7534 -3.7052 0
M  V30 3 O -2.9114 2.4314 -3.7847 0
M  V30 4 C -4.4603 3.7519 -2.6477 0
M  V30 5 C -4.0738 3.5465 -1.3079 0
M  V30 6 C -5.1191 4.928 -3.0379 0
M  V30 7 C -3.46 2.2984 -0.8303 0
M  V30 8 C -4.3348 4.5788 -0.3869 0
M  V30 9 C -5.3704 5.9312 -2.1039 0
M  V30 10 C -2.125 2.2695 -0.4045 0
M  V30 11 C -4.1999 1.1078 -0.7806 0
M  V30 12 C -4.9725 5.7591 -0.7808 0
M  V30 13 C -1.5398 1.0816 0.0434 0
M  V30 14 C -3.618 -0.0812 -0.3314 0
M  V30 15 C -2.2766 -0.1105 0.0733 0
M  V30 16 C -1.6549 -1.3988 0.5537 0
M  V30 17 N -0.4994 -1.7916 -0.2417 0
M  V30 18 C 0.8152 -1.7195 0.1673 0
M  V30 19 C -0.5248 -2.3419 -1.5085 0
M  V30 20 C 1.5396 -2.2204 -0.9071 0
M  V30 21 C 1.4305 -1.2573 1.3385 0
M  V30 22 N 0.6995 -2.6052 -1.9208 0
M  V30 23 C -1.7801 -2.5675 -2.294 0
M  V30 24 C 2.9458 -2.259 -0.8515 0
M  V30 25 C 2.8296 -1.3431 1.4375 0
M  V30 26 C -1.5514 -3.4477 -3.5241 0
M  V30 27 C 3.5653 -1.7902 0.3293 0
M  V30 28 C 3.7941 -2.7393 -1.9919 0
M  V30 29 C 3.477 -0.7797 2.6333 0
M  V30 30 C -2.8433 -3.6714 -4.2946 0
M  V30 31 N 3.0062 0.264 3.2975 0
M  V30 32 N 4.6388 -1.2318 3.2354 0
M  V30 33 C 3.9105 0.5349 4.289 0
M  V30 34 C 4.9551 -0.3802 4.2718 0
M  V30 35 C 5.359 -2.4453 2.9295 0
M  V30 36 C 3.8998 1.5567 5.25 0
M  V30 37 C 6.0174 -0.3283 5.1842 0
M  V30 38 C 4.9521 1.6283 6.1702 0
M  V30 39 C 5.9931 0.6996 6.1345 0
M  V30 40 H -2.8551 1.784 -4.5164 0
M  V30 41 H -5.4283 5.0634 -4.0723 0
M  V30 42 H -4.0528 4.4577 0.6581 0
M  V30 43 H -5.8744 6.8453 -2.4079 0
M  V30 44 H -1.5221 3.1754 -0.4357 0
M  V30 45 H -5.2429 1.1 -1.0934 0
M  V30 46 H -5.1667 6.5395 -0.0486 0
M  V30 47 H -0.4972 1.0992 0.3574 0
M  V30 48 H -4.2251 -0.9838 -0.3088 0
M  V30 49 H -2.3669 -2.2312 0.518 0
M  V30 50 H -1.3523 -1.2934 1.6007 0
M  V30 51 H 0.8515 -0.8429 2.1596 0
M  V30 52 H -2.1758 -1.5967 -2.6144 0
M  V30 53 H -2.5347 -3.041 -1.6555 0
M  V30 54 H -0.8145 -2.9825 -4.1903 0
M  V30 55 H -1.1403 -4.4185 -3.2212 0
M  V30 56 H 4.6521 -1.7586 0.3504 0
M  V30 57 H 3.1818 -3.1262 -2.8124 0
M  V30 58 H 4.4551 -3.545 -1.6568 0
M  V30 59 H 4.4022 -1.9161 -2.38 0
M  V30 60 H -2.6581 -4.3009 -5.1705 0
M  V30 61 H -3.5915 -4.17 -3.67 0
M  V30 62 H -3.2626 -2.7213 -4.6413 0
M  V30 63 H 4.6663 -3.2017 2.5536 0
M  V30 64 H 5.825 -2.8327 3.8392 0
M  V30 65 H 6.1262 -2.2118 2.1878 0
M  V30 66 H 3.0875 2.2745 5.2689 0
M  V30 67 H 6.8304 -1.0456 5.1638 0
M  V30 68 H 4.9558 2.4174 6.9183 0
M  V30 69 H 6.8012 0.7751 6.8594 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 2 36 38
M  V30 38 2 37 39
M  V30 39 1 9 12
M  V30 40 1 14 15
M  V30 41 1 20 22
M  V30 42 1 25 27
M  V30 43 2 33 34
M  V30 44 1 38 39
M  V30 45 1 3 40
M  V30 46 1 6 41
M  V30 47 1 8 42
M  V30 48 1 9 43
M  V30 49 1 10 44
M  V30 50 1 11 45
M  V30 51 1 12 46
M  V30 52 1 13 47
M  V30 53 1 14 48
M  V30 54 1 16 49
M  V30 55 1 16 50
M  V30 56 1 21 51
M  V30 57 1 23 52
M  V30 58 1 23 53
M  V30 59 1 26 54
M  V30 60 1 26 55
M  V30 61 1 27 56
M  V30 62 1 28 57
M  V30 63 1 28 58
M  V30 64 1 28 59
M  V30 65 1 30 60
M  V30 66 1 30 61
M  V30 67 1 30 62
M  V30 68 1 35 63
M  V30 69 1 35 64
M  V30 70 1 35 65
M  V30 71 1 36 66
M  V30 72 1 37 67
M  V30 73 1 38 68
M  V30 74 1 39 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00966

>  <SMILES>
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O

$$$$
DB01599
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.9563 -0.1593 -3.7495 0
M  V30 2 C 1.1097 -1.5698 -2.6637 0
M  V30 3 C 0.507 1.2117 -2.5574 0
M  V30 4 C -0.0164 -2.2632 -2.2233 0
M  V30 5 C 2.3802 -1.9917 -2.2643 0
M  V30 6 S -1.2964 1.0371 -2.1323 0
M  V30 7 C 0.6795 2.5217 -3.3421 0
M  V30 8 C 1.4546 1.2138 -1.351 0
M  V30 9 C 0.0853 -3.3634 -1.3553 0
M  V30 10 C 2.5675 -3.0765 -1.3863 0
M  V30 11 C -1.418 1.9138 -0.5875 0
M  V30 12 C 1.3941 -3.7603 -0.9791 0
M  V30 13 C -1.1863 -4.0946 -0.8573 0
M  V30 14 C 3.9987 -3.4472 -0.9206 0
M  V30 15 C -1.65 3.2894 -0.5664 0
M  V30 16 C -1.3266 1.2075 0.6117 0
M  V30 17 O 1.4931 -4.8795 -0.1994 0
M  V30 18 C -2.5097 -3.4398 -1.3359 0
M  V30 19 C -1.211 -5.5478 -1.3788 0
M  V30 20 C -1.2498 -4.0854 0.6873 0
M  V30 21 C 5.0208 -2.2925 -1.1164 0
M  V30 22 C 4.0638 -3.7876 0.5879 0
M  V30 23 C 4.5121 -4.6421 -1.7492 0
M  V30 24 C -1.7605 4.0095 0.639 0
M  V30 25 C -1.3977 1.8557 1.8556 0
M  V30 26 C -1.5843 3.2627 1.8326 0
M  V30 27 C -2.0686 5.5286 0.5969 0
M  V30 28 C -1.2606 1.0506 3.1723 0
M  V30 29 O -1.5746 3.8967 3.0445 0
M  V30 30 C -2.6621 5.9941 -0.7625 0
M  V30 31 C -3.1154 5.9518 1.6556 0
M  V30 32 C -0.7615 6.3214 0.8027 0
M  V30 33 C -1.1214 -0.4798 2.9551 0
M  V30 34 C 0.0048 1.4897 3.9419 0
M  V30 35 C -2.5117 1.2386 4.0601 0
M  V30 36 H -0.9841 -1.9256 -2.5811 0
M  V30 37 H 3.2288 -1.4355 -2.6515 0
M  V30 38 H 0.451 3.3956 -2.7212 0
M  V30 39 H 1.7151 2.6479 -3.6822 0
M  V30 40 H 0.0337 2.569 -4.2277 0
M  V30 41 H 1.2951 0.3587 -0.6861 0
M  V30 42 H 1.3372 2.122 -0.7486 0
M  V30 43 H 2.5038 1.1993 -1.6703 0
M  V30 44 H -1.7545 3.7873 -1.5256 0
M  V30 45 H -1.1824 0.1324 0.5479 0
M  V30 46 H 2.1725 -5.4471 -0.5939 0
M  V30 47 H -2.5983 -3.455 -2.4284 0
M  V30 48 H -3.3819 -3.9757 -0.9417 0
M  V30 49 H -2.5923 -2.4006 -0.9959 0
M  V30 50 H -0.3956 -6.1577 -0.9803 0
M  V30 51 H -2.1436 -6.0513 -1.0976 0
M  V30 52 H -1.1358 -5.5738 -2.4723 0
M  V30 53 H -1.1785 -3.063 1.076 0
M  V30 54 H -0.4526 -4.6703 1.1534 0
M  V30 55 H -2.1943 -4.512 1.0461 0
M  V30 56 H 4.6857 -1.3735 -0.6209 0
M  V30 57 H 6.0003 -2.553 -0.6968 0
M  V30 58 H 5.1961 -2.0707 -2.175 0
M  V30 59 H 3.6106 -4.7514 0.8319 0
M  V30 60 H 5.1022 -3.859 0.934 0
M  V30 61 H 3.5679 -3.0162 1.1886 0
M  V30 62 H 4.5137 -4.4078 -2.8204 0
M  V30 63 H 3.9017 -5.5397 -1.6172 0
M  V30 64 H 5.5379 -4.9057 -1.466 0
M  V30 65 H -1.0518 4.7065 2.9526 0
M  V30 66 H -3.5591 5.4208 -1.0245 0
M  V30 67 H -2.9478 7.0529 -0.7301 0
M  V30 68 H -1.9403 5.9017 -1.5817 0
M  V30 69 H -2.728 5.9369 2.677 0
M  V30 70 H -3.4543 6.9817 1.4885 0
M  V30 71 H -3.9986 5.3036 1.618 0
M  V30 72 H -0.0209 6.0665 0.0351 0
M  V30 73 H -0.2972 6.1276 1.7734 0
M  V30 74 H -0.9426 7.4011 0.743 0
M  V30 75 H -0.2215 -0.7283 2.3803 0
M  V30 76 H -1.0415 -1.0102 3.9119 0
M  V30 77 H -1.9917 -0.8938 2.4323 0
M  V30 78 H -0.0436 2.5259 4.2878 0
M  V30 79 H 0.158 0.8707 4.8339 0
M  V30 80 H 0.8986 1.395 3.314 0
M  V30 81 H -3.4246 0.9762 3.5124 0
M  V30 82 H -2.63 2.2631 4.4232 0
M  V30 83 H -2.4631 0.5999 4.9502 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 15 24
M  V30 24 2 16 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 10 12
M  V30 36 1 25 26
M  V30 37 1 4 36
M  V30 38 1 5 37
M  V30 39 1 7 38
M  V30 40 1 7 39
M  V30 41 1 7 40
M  V30 42 1 8 41
M  V30 43 1 8 42
M  V30 44 1 8 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 18 48
M  V30 50 1 18 49
M  V30 51 1 19 50
M  V30 52 1 19 51
M  V30 53 1 19 52
M  V30 54 1 20 53
M  V30 55 1 20 54
M  V30 56 1 20 55
M  V30 57 1 21 56
M  V30 58 1 21 57
M  V30 59 1 21 58
M  V30 60 1 22 59
M  V30 61 1 22 60
M  V30 62 1 22 61
M  V30 63 1 23 62
M  V30 64 1 23 63
M  V30 65 1 23 64
M  V30 66 1 29 65
M  V30 67 1 30 66
M  V30 68 1 30 67
M  V30 69 1 30 68
M  V30 70 1 31 69
M  V30 71 1 31 70
M  V30 72 1 31 71
M  V30 73 1 32 72
M  V30 74 1 32 73
M  V30 75 1 32 74
M  V30 76 1 33 75
M  V30 77 1 33 76
M  V30 78 1 33 77
M  V30 79 1 34 78
M  V30 80 1 34 79
M  V30 81 1 34 80
M  V30 82 1 35 81
M  V30 83 1 35 82
M  V30 84 1 35 83
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01599

>  <SMILES>
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

$$$$
DB00923
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2301 -0.2459 0.4099 0
M  V30 2 C 0.1299 -0.8195 -0.6396 0 CFG=1
M  V30 3 C -1.661 1.1266 -0.7108 0
M  V30 4 N 1.0915 0.2499 -0.7322 0
M  V30 5 C 1.2605 -1.6775 0.0016 0 CFG=1
M  V30 6 C -0.4721 1.9718 -1.1371 0
M  V30 7 C 0.8063 1.5277 -1.0876 0
M  V30 8 C 2.18 -0.449 -0.3512 0
M  V30 9 N 1.1679 -1.9932 1.4511 0
M  V30 10 C -0.855 3.3681 -1.5873 0
M  V30 11 C 1.9527 2.419 -1.4063 0
M  V30 12 O 3.3455 -0.1466 -0.2602 0
M  V30 13 C 1.8316 -3.0642 2.0076 0
M  V30 14 S -1.3812 3.2985 -3.3307 0
M  V30 15 O 2.2166 3.4784 -0.869 0
M  V30 16 O 2.6721 1.926 -2.4298 0
M  V30 17 O 2.4393 -3.8897 1.3303 0
M  V30 18 C 1.7706 -3.1266 3.521 0
M  V30 19 C -1.7583 4.9609 -3.5958 0
M  V30 20 C 0.8555 -4.2026 4.0688 0
M  V30 21 N -2.1094 5.8448 -2.6915 0
M  V30 22 N -1.7654 5.5628 -4.8205 0
M  V30 23 C -0.5561 -4.1568 3.978 0
M  V30 24 C 1.4616 -5.293 4.7263 0
M  V30 25 N -2.3453 7.0118 -3.3794 0
M  V30 26 N -2.1526 6.846 -4.6818 0
M  V30 27 C -1.5141 5.0152 -6.1297 0
M  V30 28 C -1.3029 -5.2088 4.5497 0
M  V30 29 C -1.33 -3.0863 3.2393 0
M  V30 30 C 0.7012 -6.3172 5.2877 0
M  V30 31 C -0.051 4.7857 -6.3634 0
M  V30 32 C -0.6827 -6.274 5.2018 0
M  V30 33 N -0.9552 -1.7264 3.6227 0
M  V30 34 O 0.8719 4.9635 -5.5876 0
M  V30 35 O 0.1923 4.3088 -7.604 0
M  V30 36 H -0.1879 -1.192 -1.6212 0
M  V30 37 H -2.3853 1.7415 -0.1663 0
M  V30 38 H -2.1662 0.7191 -1.5929 0
M  V30 39 H 1.4951 -2.5652 -0.5978 0
M  V30 40 H 0.5733 -1.4403 2.072 0
M  V30 41 H -1.6704 3.7531 -0.9642 0
M  V30 42 H -0.0364 4.0852 -1.4983 0
M  V30 43 H 3.431 2.5412 -2.5026 0
M  V30 44 H 1.5144 -2.1535 3.9516 0
M  V30 45 H 2.8019 -3.3015 3.8567 0
M  V30 46 H 2.5464 -5.3528 4.8016 0
M  V30 47 H -2.0604 4.0714 -6.2149 0
M  V30 48 H -1.8918 5.7227 -6.8752 0
M  V30 49 H -2.3896 -5.2097 4.4836 0
M  V30 50 H -1.1919 -3.2305 2.1628 0
M  V30 51 H -2.4043 -3.1977 3.43 0
M  V30 52 H 1.1929 -7.1476 5.7871 0
M  V30 53 H -1.2807 -7.0722 5.6332 0
M  V30 54 H -1.1111 -1.63 4.6279 0
M  V30 55 H -1.6116 -1.0784 3.1819 0
M  V30 56 H 1.1685 4.205 -7.643 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 5 8
M  V30 36 2 6 7
M  V30 37 2 25 26
M  V30 38 1 30 32
M  V30 39 1 2 36
M  V30 40 1 3 37
M  V30 41 1 3 38
M  V30 42 1 5 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 10 42
M  V30 46 1 16 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 24 46
M  V30 50 1 27 47
M  V30 51 1 27 48
M  V30 52 1 28 49
M  V30 53 1 29 50
M  V30 54 1 29 51
M  V30 55 1 30 52
M  V30 56 1 32 53
M  V30 57 1 33 54
M  V30 58 1 33 55
M  V30 59 1 35 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00923

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

$$$$
DB01669
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3964 -1.5071 2.1422 0
M  V30 2 C -1.1597 -2.3553 1.7109 0
M  V30 3 O -2.376 -2.1314 1.1478 0
M  V30 4 C -0.8867 -3.8193 1.7694 0
M  V30 5 C -2.8084 -0.7473 1.0363 0 CFG=1
M  V30 6 N 0.3615 -4.421 1.7598 0
M  V30 7 C -1.8476 -4.7247 2.0145 0
M  V30 8 C -3.3104 -0.5168 -0.4198 0 CFG=1
M  V30 9 C -3.8856 -0.4872 2.1282 0
M  V30 10 C 1.6274 -3.9125 1.4669 0
M  V30 11 C 0.2317 -5.8084 2.207 0
M  V30 12 C -1.2687 -6.092 2.1948 0
M  V30 13 C -2.1825 -0.6683 -1.425 0
M  V30 14 C -4.4553 -1.4616 -0.8143 0
M  V30 15 C -4.4782 0.922 2.0446 0
M  V30 16 C -3.3209 -0.7032 3.5392 0
M  V30 17 O 2.6445 -4.4959 1.8454 0
M  V30 18 C 1.7159 -2.7527 0.5906 0
M  V30 19 C -1.3129 0.269 -1.841 0
M  V30 20 N 2.5317 -1.6555 0.8102 0
M  V30 21 C 1.0465 -2.5793 -0.6001 0
M  V30 22 C -1.2248 1.6688 -1.3406 0
M  V30 23 C 2.2139 -0.825 -0.1623 0
M  V30 24 O 1.3393 -1.3432 -1.0778 0
M  V30 25 O -1.9954 2.1398 -0.5154 0
M  V30 26 N -0.1653 2.356 -1.8776 0
M  V30 27 C 2.6016 0.5925 -0.3136 0
M  V30 28 C 0.1683 3.6823 -1.429 0
M  V30 29 C 2.9617 0.9007 -1.7479 0
M  V30 30 C 0.9644 4.3528 -2.5022 0
M  V30 31 O 2.1166 0.914 -2.6501 0
M  V30 32 C 4.3989 1.2533 -2.043 0
M  V30 33 C 2.2473 4.7479 -2.4652 0
M  V30 34 C 4.5019 2.7097 -2.4797 0 CFG=2
M  V30 35 C 3.1709 4.5854 -1.3604 0
M  V30 36 O 5.8591 2.9609 -2.842 0
M  V30 37 C 4.1656 3.6766 -1.3752 0
M  V30 38 C 2.9883 5.5399 -0.2095 0
M  V30 39 H -1.9664 -0.0656 1.2139 0
M  V30 40 H -2.9011 -4.5046 2.1204 0
M  V30 41 H -3.7109 0.4967 -0.5126 0
M  V30 42 H -4.6982 -1.2146 2.0105 0
M  V30 43 H 0.7902 -6.4761 1.5421 0
M  V30 44 H 0.6537 -5.8896 3.2159 0
M  V30 45 H -1.594 -6.5565 3.13 0
M  V30 46 H -1.5498 -6.7401 1.3588 0
M  V30 47 H -2.0704 -1.6615 -1.8574 0
M  V30 48 H -5.3383 -1.2965 -0.1896 0
M  V30 49 H -4.1674 -2.5145 -0.7228 0
M  V30 50 H -4.7603 -1.2901 -1.8533 0
M  V30 51 H -5.0594 1.0599 1.1285 0
M  V30 52 H -3.6922 1.684 2.073 0
M  V30 53 H -5.1597 1.1098 2.8817 0
M  V30 54 H -2.4558 -0.0574 3.7231 0
M  V30 55 H -4.0767 -0.4784 4.2997 0
M  V30 56 H -3.0154 -1.7425 3.6923 0
M  V30 57 H -0.5692 -0.0146 -2.5803 0
M  V30 58 H 0.3534 -3.1693 -1.1803 0
M  V30 59 H 0.5042 1.8679 -2.4712 0
M  V30 60 H 3.444 0.8255 0.3447 0
M  V30 61 H 1.7786 1.2479 -0.0136 0
M  V30 62 H 0.7159 3.5794 -0.4883 0
M  V30 63 H -0.7449 4.2517 -1.2268 0
M  V30 64 H 0.4054 4.5562 -3.4149 0
M  V30 65 H 4.7588 0.5857 -2.8351 0
M  V30 66 H 5.038 1.0498 -1.1763 0
M  V30 67 H 2.6608 5.2426 -3.344 0
M  V30 68 H 3.892 2.8736 -3.3742 0
M  V30 69 H 5.8989 3.8834 -3.1498 0
M  V30 70 H 4.836 3.63 -0.5168 0
M  V30 71 H 3.7522 5.3987 0.5628 0
M  V30 72 H 3.0619 6.5763 -0.557 0
M  V30 73 H 2.0128 5.405 0.2678 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 10 18
M  V30 18 2 13 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 11 12
M  V30 39 1 23 24
M  V30 40 2 35 37
M  V30 41 1 5 39
M  V30 42 1 7 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 11 43
M  V30 46 1 11 44
M  V30 47 1 12 45
M  V30 48 1 12 46
M  V30 49 1 13 47
M  V30 50 1 14 48
M  V30 51 1 14 49
M  V30 52 1 14 50
M  V30 53 1 15 51
M  V30 54 1 15 52
M  V30 55 1 15 53
M  V30 56 1 16 54
M  V30 57 1 16 55
M  V30 58 1 16 56
M  V30 59 1 19 57
M  V30 60 1 21 58
M  V30 61 1 26 59
M  V30 62 1 27 60
M  V30 63 1 27 61
M  V30 64 1 28 62
M  V30 65 1 28 63
M  V30 66 1 30 64
M  V30 67 1 32 65
M  V30 68 1 32 66
M  V30 69 1 33 67
M  V30 70 1 34 68
M  V30 71 1 36 69
M  V30 72 1 37 70
M  V30 73 1 38 71
M  V30 74 1 38 72
M  V30 75 1 38 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01669

>  <SMILES>
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)C2=COC(=N2)CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C

$$$$
DB01251
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.6882 -0.8036 -1.7686 0
M  V30 2 O -2.9663 -0.1366 -1.8673 0
M  V30 3 O -1.6144 -2.202 -1.3895 0
M  V30 4 N -0.8968 -0.7145 -3.2267 0
M  V30 5 C -0.6274 0.0971 -0.6687 0
M  V30 6 C -0.6562 0.4523 -3.9279 0
M  V30 7 C 0.4424 -0.5592 -0.0547 0
M  V30 8 C -0.9012 1.4346 -0.3774 0
M  V30 9 O -0.9789 1.5601 -3.534 0
M  V30 10 N 0.0073 0.2209 -5.0978 0
M  V30 11 C 1.2536 0.1371 0.8416 0
M  V30 12 C -0.0851 2.1275 0.5184 0
M  V30 13 C 0.416 1.304 -5.984 0
M  V30 14 C 0.995 1.4846 1.1386 0
M  V30 15 C 1.7436 1.9217 -5.5226 0
M  V30 16 C 0.5051 0.8182 -7.4365 0
M  V30 17 C 1.8367 2.2072 2.1664 0
M  V30 18 C 2.9347 0.9961 -5.7666 0
M  V30 19 C 1.7093 -0.0893 -7.689 0
M  V30 20 C 1.1163 2.4497 3.5073 0
M  V30 21 C 3.0116 0.5545 -7.2244 0
M  V30 22 N 0.4679 1.2485 4.0347 0
M  V30 23 C -0.9054 1.1253 3.8352 0
M  V30 24 C 1.2708 0.2667 4.6042 0
M  V30 25 O -1.6432 2.0634 3.5461 0
M  V30 26 C -1.4702 -0.2371 3.949 0
M  V30 27 O 2.502 0.3487 4.596 0
M  V30 28 C 0.5431 -0.891 5.3178 0
M  V30 29 C -0.7662 -1.2412 4.6243 0
M  V30 30 C -2.7047 -0.5028 3.3406 0
M  V30 31 C 1.5166 -2.0871 5.394 0
M  V30 32 C 0.2317 -0.4185 6.7516 0
M  V30 33 C -1.3476 -2.5184 4.6854 0
M  V30 34 C -3.256 -1.7808 3.3856 0
M  V30 35 C -2.5755 -2.7868 4.0656 0
M  V30 36 O -4.4559 -1.912 2.7463 0
M  V30 37 C -4.9529 -3.2331 2.575 0
M  V30 38 H -0.5745 -1.613 -3.554 0
M  V30 39 H 0.6429 -1.6083 -0.257 0
M  V30 40 H -1.7439 1.9431 -0.843 0
M  V30 41 H 0.2629 -0.7243 -5.3306 0
M  V30 42 H 2.0794 -0.3824 1.3249 0
M  V30 43 H -0.3173 3.1659 0.7482 0
M  V30 44 H -0.3603 2.0774 -5.9283 0
M  V30 45 H 1.9078 2.8585 -6.0704 0
M  V30 46 H 1.6998 2.1824 -4.4584 0
M  V30 47 H 0.5823 1.6919 -8.0964 0
M  V30 48 H -0.4136 0.2893 -7.7174 0
M  V30 49 H 2.162 3.169 1.7503 0
M  V30 50 H 2.7584 1.6387 2.3413 0
M  V30 51 H 3.8613 1.5121 -5.4907 0
M  V30 52 H 2.8581 0.1143 -5.1189 0
M  V30 53 H 1.57 -1.0457 -7.1711 0
M  V30 54 H 1.7754 -0.3188 -8.7587 0
M  V30 55 H 0.3793 3.2506 3.3806 0
M  V30 56 H 1.848 2.8044 4.2435 0
M  V30 57 H 3.8387 -0.1527 -7.3525 0
M  V30 58 H 3.2339 1.423 -7.8567 0
M  V30 59 H -3.235 0.2872 2.811 0
M  V30 60 H 1.1227 -2.9043 6.0077 0
M  V30 61 H 1.7305 -2.4848 4.3948 0
M  V30 62 H 2.475 -1.8007 5.8436 0
M  V30 63 H 1.1483 -0.1289 7.2791 0
M  V30 64 H -0.4317 0.4546 6.76 0
M  V30 65 H -0.2567 -1.207 7.3361 0
M  V30 66 H -0.8676 -3.3326 5.2228 0
M  V30 67 H -2.9781 -3.792 4.144 0
M  V30 68 H -4.2321 -3.864 2.0442 0
M  V30 69 H -5.8581 -3.1733 1.963 0
M  V30 70 H -5.2304 -3.6743 3.5378 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 12 14
M  V30 38 1 19 21
M  V30 39 1 28 29
M  V30 40 1 34 35
M  V30 41 1 4 38
M  V30 42 1 7 39
M  V30 43 1 8 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 12 43
M  V30 47 1 13 44
M  V30 48 1 15 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 16 48
M  V30 52 1 17 49
M  V30 53 1 17 50
M  V30 54 1 18 51
M  V30 55 1 18 52
M  V30 56 1 19 53
M  V30 57 1 19 54
M  V30 58 1 20 55
M  V30 59 1 20 56
M  V30 60 1 21 57
M  V30 61 1 21 58
M  V30 62 1 30 59
M  V30 63 1 31 60
M  V30 64 1 31 61
M  V30 65 1 31 62
M  V30 66 1 32 63
M  V30 67 1 32 64
M  V30 68 1 32 65
M  V30 69 1 33 66
M  V30 70 1 35 67
M  V30 71 1 37 68
M  V30 72 1 37 69
M  V30 73 1 37 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01251

>  <SMILES>
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O

$$$$
DB01126
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.8568 2.6895 1.0588 0
M  V30 2 C 5.8008 2.1274 0.3913 0
M  V30 3 F 6.0285 2.4042 -0.9203 0
M  V30 4 F 4.7248 2.8732 0.7724 0
M  V30 5 C 5.6898 0.649 0.6858 0
M  V30 6 C 4.476 -0.0281 0.8789 0
M  V30 7 C 6.8876 -0.0872 0.7972 0
M  V30 8 N 3.2161 0.5834 0.7686 0
M  V30 9 C 4.4727 -1.386 1.2311 0
M  V30 10 C 6.8796 -1.4449 1.1233 0
M  V30 11 C 2.7772 1.1986 -0.3918 0
M  V30 12 C 5.6694 -2.1097 1.3434 0
M  V30 13 O 3.4529 1.2888 -1.411 0
M  V30 14 C 1.352 1.7317 -0.2822 0 CFG=2
M  V30 15 C 5.6464 -3.569 1.7251 0
M  V30 16 C 0.2392 0.6638 -0.4522 0 CFG=2
M  V30 17 C 1.0128 2.7964 -1.3549 0
M  V30 18 F 5.6306 -3.7447 3.0749 0
M  V30 19 F 4.5502 -4.2241 1.2512 0
M  V30 20 F 6.7239 -4.2633 1.2675 0
M  V30 21 C -0.9691 1.5963 -0.697 0 CFG=1
M  V30 22 C -0.0681 -0.1772 0.7958 0
M  V30 23 C 0.5623 -0.2742 -1.644 0
M  V30 24 C -0.4577 2.5758 -1.7455 0
M  V30 25 C -2.2724 0.8355 -0.969 0 CFG=1
M  V30 26 C -1.3906 -0.9541 0.6559 0
M  V30 27 C -2.5968 -0.0537 0.2795 0 CFG=2
M  V30 28 C -3.426 1.7946 -1.3055 0
M  V30 29 C -3.9546 -0.8204 0.1014 0 CFG=1
M  V30 30 C -4.7674 1.0759 -1.4384 0
M  V30 31 C -4.3995 -1.5639 1.3589 0
M  V30 32 C -5.0513 0.2558 -0.1838 0 CFG=1
M  V30 33 C -3.8698 -1.8774 -1.0259 0
M  V30 34 C -5.6975 -1.712 1.6782 0
M  V30 35 N -6.3819 -0.3176 -0.1762 0
M  V30 36 C -6.7775 -1.1853 0.8041 0
M  V30 37 O -7.9445 -1.5166 0.961 0
M  V30 38 H 7.8452 0.4107 0.6391 0
M  V30 39 H 2.5519 0.4277 1.5167 0
M  V30 40 H 3.526 -1.902 1.3905 0
M  V30 41 H 7.8254 -1.9795 1.2068 0
M  V30 42 H 1.2556 2.2109 0.703 0
M  V30 43 H 1.151 3.7995 -0.9346 0
M  V30 44 H 1.647 2.7366 -2.2453 0
M  V30 45 H -1.1379 2.1906 0.217 0
M  V30 46 H 0.7415 -0.8888 0.9935 0
M  V30 47 H -0.135 0.4713 1.6789 0
M  V30 48 H 0.844 0.2773 -2.5464 0
M  V30 49 H 1.3994 -0.9376 -1.3974 0
M  V30 50 H -0.2767 -0.9196 -1.9157 0
M  V30 51 H -1.0153 3.5179 -1.7377 0
M  V30 52 H -0.5288 2.1572 -2.7554 0
M  V30 53 H -2.1292 0.1948 -1.845 0
M  V30 54 H -1.2615 -1.7479 -0.0862 0
M  V30 55 H -1.5783 -1.4556 1.6111 0
M  V30 56 H -2.7308 0.6314 1.132 0
M  V30 57 H -3.5077 2.5611 -0.5239 0
M  V30 58 H -3.2155 2.323 -2.2425 0
M  V30 59 H -4.7757 0.4431 -2.333 0
M  V30 60 H -5.5589 1.8212 -1.5863 0
M  V30 61 H -3.6564 -2.0362 1.9925 0
M  V30 62 H -5.062 0.9621 0.6616 0
M  V30 63 H -4.8443 -2.3402 -1.2223 0
M  V30 64 H -3.5256 -1.4581 -1.9745 0
M  V30 65 H -3.186 -2.692 -0.762 0
M  V30 66 H -6.0225 -2.278 2.5429 0
M  V30 67 H -7.1275 0.0668 -0.7429 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 31 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 2 36 37
M  V30 37 1 10 12
M  V30 38 1 21 24
M  V30 39 1 26 27
M  V30 40 1 30 32
M  V30 41 1 35 36
M  V30 42 1 7 38
M  V30 43 1 8 39
M  V30 44 1 9 40
M  V30 45 1 10 41
M  V30 46 1 14 42
M  V30 47 1 17 43
M  V30 48 1 17 44
M  V30 49 1 21 45
M  V30 50 1 22 46
M  V30 51 1 22 47
M  V30 52 1 23 48
M  V30 53 1 23 49
M  V30 54 1 23 50
M  V30 55 1 24 51
M  V30 56 1 24 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 26 55
M  V30 60 1 27 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 31 61
M  V30 66 1 32 62
M  V30 67 1 33 63
M  V30 68 1 33 64
M  V30 69 1 33 65
M  V30 70 1 34 66
M  V30 71 1 35 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 14 16 21 25 27 29 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01126

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F

$$$$
DB01026
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.5965 4.1405 0.4053 0
M  V30 2 C -3.1462 4.1228 -1.2343 0
M  V30 3 C -3.818 3.0236 -1.8073 0
M  V30 4 C -2.9039 5.2879 -1.9743 0
M  V30 5 C -4.2527 3.1571 -3.1451 0
M  V30 6 C -4.1156 1.7273 -1.0461 0 CFG=2
M  V30 7 C -3.3352 5.3796 -3.2922 0
M  V30 8 C -4.0129 4.3207 -3.8808 0
M  V30 9 O -2.9023 1.2552 -0.4181 0
M  V30 10 O -4.5488 0.6894 -1.9658 0
M  V30 11 C -5.1929 1.8843 0.051 0
M  V30 12 Cl -3.034 6.8118 -4.1953 0
M  V30 13 C -2.3906 0.2441 -1.2952 0 CFG=2
M  V30 14 C -3.6578 -0.4087 -1.7721 0
M  V30 15 N -6.4359 2.4724 -0.4038 0
M  V30 16 C -1.4569 -0.7134 -0.5636 0
M  V30 17 C -6.8196 3.7706 -0.2221 0
M  V30 18 C -7.4552 1.8253 -1.0444 0
M  V30 19 O -0.2149 -0.0412 -0.3371 0
M  V30 20 N -8.0098 3.9932 -0.732 0
M  V30 21 C -8.415 2.7891 -1.2463 0
M  V30 22 C 0.751 -0.7275 0.3414 0
M  V30 23 C 0.6716 -2.0419 0.7847 0
M  V30 24 C 1.9136 -0.0058 0.5954 0
M  V30 25 C 1.7521 -2.62 1.4691 0
M  V30 26 C 2.9856 -0.5903 1.2835 0
M  V30 27 C 2.9389 -1.9168 1.7298 0
M  V30 28 N 3.9832 -2.5155 2.4126 0
M  V30 29 C 4.4161 -3.8792 2.0568 0
M  V30 30 C 5.0208 -1.7366 3.114 0
M  V30 31 C 5.6987 -3.8194 1.1978 0
M  V30 32 C 6.3041 -1.6619 2.2668 0
M  V30 33 N 6.7475 -2.9925 1.8205 0
M  V30 34 C 8.0871 -3.3228 1.9098 0
M  V30 35 O 8.9249 -2.5718 2.4098 0
M  V30 36 C 8.5063 -4.6661 1.3708 0
M  V30 37 H -2.3821 6.1261 -1.5187 0
M  V30 38 H -4.8006 2.3511 -3.6326 0
M  V30 39 H -4.3644 4.3913 -4.9072 0
M  V30 40 H -4.8333 2.4827 0.8947 0
M  V30 41 H -5.4456 0.9007 0.4683 0
M  V30 42 H -1.8664 0.7538 -2.1132 0
M  V30 43 H -4.0991 -1.0663 -1.0148 0
M  V30 44 H -3.5341 -0.9671 -2.7035 0
M  V30 45 H -1.2827 -1.5984 -1.1867 0
M  V30 46 H -1.8994 -0.9989 0.3985 0
M  V30 47 H -6.204 4.5069 0.2791 0
M  V30 48 H -7.4138 0.777 -1.3048 0
M  V30 49 H -9.3761 2.6801 -1.7317 0
M  V30 50 H -0.2123 -2.6498 0.63 0
M  V30 51 H 1.9922 1.0253 0.2595 0
M  V30 52 H 1.6332 -3.6368 1.8352 0
M  V30 53 H 3.868 0.022 1.4399 0
M  V30 54 H 3.6529 -4.4527 1.5215 0
M  V30 55 H 4.6305 -4.4254 2.9839 0
M  V30 56 H 4.676 -0.7364 3.3986 0
M  V30 57 H 5.2512 -2.2544 4.0542 0
M  V30 58 H 5.4768 -3.3619 0.2262 0
M  V30 59 H 6.0506 -4.8358 1.01 0
M  V30 60 H 7.0889 -1.157 2.8387 0
M  V30 61 H 6.128 -1.0719 1.3599 0
M  V30 62 H 8.0303 -5.4656 1.9448 0
M  V30 63 H 8.2446 -4.7482 0.3126 0
M  V30 64 H 9.5912 -4.7736 1.4641 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 13 14
M  V30 38 1 20 21
M  V30 39 1 26 27
M  V30 40 1 32 33
M  V30 41 1 4 37
M  V30 42 1 5 38
M  V30 43 1 8 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 13 42
M  V30 47 1 14 43
M  V30 48 1 14 44
M  V30 49 1 16 45
M  V30 50 1 16 46
M  V30 51 1 17 47
M  V30 52 1 18 48
M  V30 53 1 21 49
M  V30 54 1 23 50
M  V30 55 1 24 51
M  V30 56 1 25 52
M  V30 57 1 26 53
M  V30 58 1 29 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 30 57
M  V30 62 1 31 58
M  V30 63 1 31 59
M  V30 64 1 32 60
M  V30 65 1 32 61
M  V30 66 1 36 62
M  V30 67 1 36 63
M  V30 68 1 36 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01026

>  <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

$$$$
DB01713
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.9827 1.3924 1.6382 0 CFG=1
M  V30 2 O 0.53 2.4407 0.6817 0
M  V30 3 O 0.6938 -0.1108 1.2279 0
M  V30 4 O 2.5582 1.3851 1.9529 0
M  V30 5 O 0.3429 1.5097 3.0987 0
M  V30 6 P -0.6794 -0.6078 0.6196 0 CFG=1
M  V30 7 C 3.1221 2.6447 2.2778 0 CFG=1
M  V30 8 O -1.9441 -0.2331 1.323 0
M  V30 9 O -0.6444 -0.2611 -0.946 0
M  V30 10 O -0.4877 -2.2004 0.592 0
M  V30 11 O 2.7048 3.077 3.5748 0
M  V30 12 C 4.6553 2.5656 2.1621 0 CFG=2
M  V30 13 C -1.3575 0.8881 -1.3905 0
M  V30 14 C 3.2138 2.2584 4.6363 0
M  V30 15 O 5.0716 2.0303 0.897 0
M  V30 16 C 5.2351 1.6978 3.2786 0 CFG=2
M  V30 17 C -2.6607 0.5099 -2.0942 0 CFG=1
M  V30 18 C 4.7383 2.1869 4.6379 0 CFG=2
M  V30 19 O 6.6705 1.7545 3.2596 0
M  V30 20 O -2.3932 -0.1048 -3.3709 0
M  V30 21 C -3.5379 -0.4905 -1.3498 0 CFG=1
M  V30 22 O 5.1935 1.3026 5.6612 0
M  V30 23 C -3.4957 -1.0032 -3.6616 0 CFG=2
M  V30 24 O -4.2521 0.076 -0.2585 0
M  V30 25 C -4.4685 -0.9308 -2.4653 0 CFG=2
M  V30 26 N -2.9906 -2.3591 -3.9078 0
M  V30 27 O -5.4756 0.0762 -2.6603 0
M  V30 28 C -3.8544 -3.2382 -4.5518 0
M  V30 29 C -1.7285 -2.7562 -3.5059 0
M  V30 30 O -4.9952 -2.9488 -4.9035 0
M  V30 31 N -3.3676 -4.5004 -4.7696 0
M  V30 32 C -1.2729 -3.9929 -3.7166 0
M  V30 33 C -2.1403 -4.9639 -4.398 0
M  V30 34 O -1.7672 -6.1126 -4.6021 0
M  V30 35 H 0.4569 2.4062 3.4738 0
M  V30 36 H 2.7684 3.3813 1.548 0
M  V30 37 H -0.7831 -2.6096 1.4264 0
M  V30 38 H 5.0835 3.5724 2.239 0
M  V30 39 H -1.5732 1.5526 -0.5482 0
M  V30 40 H -0.7001 1.4227 -2.0837 0
M  V30 41 H 2.772 1.2562 4.575 0
M  V30 42 H 2.8627 2.6835 5.5832 0
M  V30 43 H 4.5189 1.2442 0.7217 0
M  V30 44 H 4.9792 0.6417 3.1292 0
M  V30 45 H -3.2099 1.4403 -2.2906 0
M  V30 46 H 5.1591 3.1776 4.8491 0
M  V30 47 H 6.9292 1.6808 2.3187 0
M  V30 48 H -2.9736 -1.3635 -1.0036 0
M  V30 49 H 6.153 1.1943 5.5005 0
M  V30 50 H -3.9793 -0.6394 -4.5762 0
M  V30 51 H -3.6353 0.0948 0.5082 0
M  V30 52 H -4.9874 -1.8684 -2.2457 0
M  V30 53 H -5.7602 0.3272 -1.7572 0
M  V30 54 H -1.0974 -2.024 -3.0107 0
M  V30 55 H -3.9825 -5.147 -5.2382 0
M  V30 56 H -0.2881 -4.3211 -3.4129 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 16 18
M  V30 35 1 23 25
M  V30 36 1 32 33
M  V30 37 1 5 35
M  V30 38 1 7 36
M  V30 39 1 10 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 27 53
M  V30 56 1 29 54
M  V30 57 1 31 55
M  V30 58 1 32 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 7 12 16 17 18 21 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01713

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

$$$$
DB00948
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9375 -4.2662 0.0819 0
M  V30 2 O 3.5039 -5.3993 0.8766 0
M  V30 3 O 3.9358 -4.3395 -1.3611 0
M  V30 4 N 3.0407 -2.9578 0.5667 0
M  V30 5 C 5.5766 -3.8327 0.6285 0
M  V30 6 C 3.1976 -1.642 0.0922 0
M  V30 7 C 2.2634 -3.0166 1.8035 0
M  V30 8 O 3.9913 -1.3246 -0.771 0
M  V30 9 N 2.3429 -0.8396 0.8419 0
M  V30 10 C 1.5673 -1.6583 1.7645 0
M  V30 11 C 2.2195 0.5129 0.6427 0
M  V30 12 O 2.9758 1.1899 -0.0437 0
M  V30 13 N 1.1522 1.1034 1.2746 0
M  V30 14 C 0.9336 2.556 1.2224 0 CFG=2
M  V30 15 C 0.1454 2.9521 2.4625 0
M  V30 16 C 0.2493 3.0251 -0.0943 0
M  V30 17 C -1.2578 2.8911 2.5024 0
M  V30 18 C 0.836 3.3166 3.6305 0
M  V30 19 O 0.0143 4.2043 -0.3488 0
M  V30 20 N -0.1441 2.0057 -0.9333 0
M  V30 21 C -1.9489 3.209 3.6732 0
M  V30 22 C 0.1416 3.6318 4.7996 0
M  V30 23 C -0.9484 2.2257 -2.1575 0 CFG=2
M  V30 24 C -1.25 3.5786 4.8202 0
M  V30 25 C -2.4912 2.072 -1.9772 0
M  V30 26 C -1.0952 0.9896 -3.0918 0 CFG=2
M  V30 27 O -3.3485 2.4602 -1.2192 0
M  V30 28 N -2.5359 1.1023 -2.9263 0
M  V30 29 S -0.6958 -0.6531 -2.3453 0
M  V30 30 C -3.3454 -0.1007 -2.8783 0 CFG=2
M  V30 31 C -2.4855 -1.1439 -2.1155 0
M  V30 32 C -3.7717 -0.5427 -4.2807 0
M  V30 33 C -2.6344 -2.5961 -2.5806 0
M  V30 34 C -2.7727 -1.0824 -0.6041 0
M  V30 35 O -4.5616 -1.4421 -4.5288 0
M  V30 36 O -3.1834 0.1222 -5.2959 0
M  V30 37 H 5.9236 -2.9552 0.0819 0
M  V30 38 H 6.2334 -4.6794 0.417 0
M  V30 39 H 5.5535 -3.6442 1.7035 0
M  V30 40 H 2.9317 -3.0848 2.6677 0
M  V30 41 H 1.5365 -3.8321 1.8178 0
M  V30 42 H 0.5513 -1.7455 1.3613 0
M  V30 43 H 1.5106 -1.1919 2.7531 0
M  V30 44 H 0.5117 0.575 1.8443 0
M  V30 45 H 1.9125 3.0531 1.2362 0
M  V30 46 H -1.8349 2.6156 1.6206 0
M  V30 47 H 1.9235 3.3638 3.6343 0
M  V30 48 H 0.1521 1.066 -0.6951 0
M  V30 49 H -3.0359 3.1785 3.6854 0
M  V30 50 H 0.6865 3.9258 5.6933 0
M  V30 51 H -0.6659 3.1432 -2.6859 0
M  V30 52 H -1.7913 3.834 5.7276 0
M  V30 53 H -0.7559 1.1288 -4.1216 0
M  V30 54 H -4.2684 0.1312 -2.3327 0
M  V30 55 H -3.6718 -2.9332 -2.4745 0
M  V30 56 H -2.0167 -3.2762 -1.9813 0
M  V30 57 H -2.3398 -2.7308 -3.6272 0
M  V30 58 H -2.1427 -1.7827 -0.0425 0
M  V30 59 H -2.6096 -0.0843 -0.1842 0
M  V30 60 H -3.8158 -1.3528 -0.4022 0
M  V30 61 H -3.567 -0.2757 -6.106 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 9 10
M  V30 37 1 22 24
M  V30 38 1 26 28
M  V30 39 1 30 31
M  V30 40 1 5 37
M  V30 41 1 5 38
M  V30 42 1 5 39
M  V30 43 1 7 40
M  V30 44 1 7 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 13 44
M  V30 48 1 14 45
M  V30 49 1 17 46
M  V30 50 1 18 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 55 1 24 52
M  V30 56 1 26 53
M  V30 57 1 30 54
M  V30 58 1 33 55
M  V30 59 1 33 56
M  V30 60 1 33 57
M  V30 61 1 34 58
M  V30 62 1 34 59
M  V30 63 1 34 60
M  V30 64 1 36 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 14 23 26 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00948

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

$$$$
DB01410
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.4095 0.8059 5.8141 0
M  V30 2 C 4.2912 1.0185 5.3629 0
M  V30 3 C 4.0429 2.1149 4.4057 0
M  V30 4 C 3.1384 0.1838 5.7478 0
M  V30 5 C 2.8179 2.3575 3.9062 0
M  V30 6 C 1.9174 0.4244 5.2524 0
M  V30 7 C 1.5684 1.5423 4.2747 0 CFG=2
M  V30 8 C 2.6139 3.4451 2.8834 0
M  V30 9 C 0.9992 0.9369 2.9338 0 CFG=1
M  V30 10 C 0.5858 2.4746 5.0181 0
M  V30 11 C 2.047 2.8576 1.5968 0
M  V30 12 C -0.2315 -0.0071 3.0827 0 CFG=1
M  V30 13 C 0.7669 2.0372 1.84 0 CFG=1
M  V30 14 O -1.2905 0.6354 3.7773 0
M  V30 15 C -0.7623 -0.546 1.7353 0
M  V30 16 C 0.3153 1.3484 0.5448 0 CFG=1
M  V30 17 C -1.0086 0.5595 0.6867 0 CFG=1
M  V30 18 C 0.093 2.1947 -0.706 0
M  V30 19 C -1.1956 0.0742 -0.7834 0 CFG=1
M  V30 20 C -2.2081 1.4546 1.0978 0
M  V30 21 C -0.6723 1.2444 -1.646 0 CFG=2
M  V30 22 O -0.305 -1.0039 -1.0925 0
M  V30 23 C -2.6362 -0.3279 -1.1445 0
M  V30 24 O 0.2446 0.6752 -2.5858 0
M  V30 25 C 0.154 -0.7348 -2.42 0 CFG=1
M  V30 26 O -3.4189 0.4573 -1.6873 0
M  V30 27 C -3.0832 -1.7301 -0.7293 0
M  V30 28 C 1.4969 -1.431 -2.6825 0
M  V30 29 O -4.2764 -2.1422 -1.3977 0
M  V30 30 C 2.5939 -0.97 -1.706 0
M  V30 31 C 1.9506 -1.2162 -4.1354 0
M  V30 32 C -4.0932 -2.4289 -2.7198 0
M  V30 33 C 3.9329 -1.645 -1.9962 0
M  V30 34 C 3.2871 -1.8973 -4.4189 0
M  V30 35 O -3.0059 -2.4364 -3.2816 0
M  V30 36 C -5.426 -2.7326 -3.3766 0
M  V30 37 C 4.3664 -1.4408 -3.4435 0
M  V30 38 C -5.223 -3.4867 -4.6879 0
M  V30 39 C -6.1922 -1.4352 -3.6072 0
M  V30 40 H 4.917 2.6917 4.126 0
M  V30 41 H 3.3349 -0.6122 6.4552 0
M  V30 42 H 1.0997 -0.2026 5.6008 0
M  V30 43 H 1.9375 4.2103 3.2809 0
M  V30 44 H 3.5552 3.9592 2.654 0
M  V30 45 H 1.7966 0.2872 2.5335 0
M  V30 46 H -0.2107 1.921 5.5268 0
M  V30 47 H 1.1018 3.0496 5.7985 0
M  V30 48 H 0.106 3.1984 4.3528 0
M  V30 49 H 2.8086 2.2249 1.1217 0
M  V30 50 H 1.8395 3.6776 0.8994 0
M  V30 51 H 0.0568 -0.875 3.6861 0
M  V30 52 H -0.0071 2.734 2.1764 0
M  V30 53 H -1.9771 -0.029 3.9617 0
M  V30 54 H -0.0261 -1.2648 1.355 0
M  V30 55 H -1.6896 -1.1042 1.9059 0
M  V30 56 H 1.1171 0.6388 0.2904 0
M  V30 57 H 1.0378 2.5346 -1.1417 0
M  V30 58 H -0.5146 3.0751 -0.4703 0
M  V30 59 H -3.0908 0.8419 1.3136 0
M  V30 60 H -2.4912 2.1593 0.3087 0
M  V30 61 H -2.0146 2.0581 1.9862 0
M  V30 62 H -1.4357 1.7985 -2.1997 0
M  V30 63 H -0.5966 -1.1125 -3.1251 0
M  V30 64 H -2.292 -2.4684 -0.8914 0
M  V30 65 H -3.3075 -1.7063 0.3406 0
M  V30 66 H 1.3487 -2.5075 -2.5179 0
M  V30 67 H 2.3017 -1.2015 -0.6753 0
M  V30 68 H 2.7212 0.1179 -1.7668 0
M  V30 69 H 1.1934 -1.6107 -4.8234 0
M  V30 70 H 2.0451 -0.1438 -4.3477 0
M  V30 71 H 4.6993 -1.2462 -1.3221 0
M  V30 72 H 3.8519 -2.7188 -1.7873 0
M  V30 73 H 3.1651 -2.9851 -4.3475 0
M  V30 74 H 3.6016 -1.6779 -5.4453 0
M  V30 75 H -5.993 -3.3846 -2.7007 0
M  V30 76 H 5.2931 -1.9937 -3.6328 0
M  V30 77 H 4.5866 -0.3795 -3.6125 0
M  V30 78 H -4.6561 -4.4093 -4.5223 0
M  V30 79 H -4.6681 -2.8838 -5.4153 0
M  V30 80 H -6.1856 -3.7564 -5.1345 0
M  V30 81 H -7.1623 -1.6316 -4.0751 0
M  V30 82 H -6.3743 -0.9127 -2.6618 0
M  V30 83 H -5.6308 -0.7527 -4.255 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 6 7
M  V30 40 1 11 13
M  V30 41 1 16 17
M  V30 42 1 19 21
M  V30 43 1 24 25
M  V30 44 1 34 37
M  V30 45 1 3 40
M  V30 46 1 4 41
M  V30 47 1 6 42
M  V30 48 1 8 43
M  V30 49 1 8 44
M  V30 50 1 9 45
M  V30 51 1 10 46
M  V30 52 1 10 47
M  V30 53 1 10 48
M  V30 54 1 11 49
M  V30 55 1 11 50
M  V30 56 1 12 51
M  V30 57 1 13 52
M  V30 58 1 14 53
M  V30 59 1 15 54
M  V30 60 1 15 55
M  V30 61 1 16 56
M  V30 62 1 18 57
M  V30 63 1 18 58
M  V30 64 1 20 59
M  V30 65 1 20 60
M  V30 66 1 20 61
M  V30 67 1 21 62
M  V30 68 1 25 63
M  V30 69 1 27 64
M  V30 70 1 27 65
M  V30 71 1 28 66
M  V30 72 1 30 67
M  V30 73 1 30 68
M  V30 74 1 31 69
M  V30 75 1 31 70
M  V30 76 1 33 71
M  V30 77 1 33 72
M  V30 78 1 34 73
M  V30 79 1 34 74
M  V30 80 1 36 75
M  V30 81 1 37 76
M  V30 82 1 37 77
M  V30 83 1 38 78
M  V30 84 1 38 79
M  V30 85 1 38 80
M  V30 86 1 39 81
M  V30 87 1 39 82
M  V30 88 1 39 83
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 9 12 13 16 17 19 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01410

>  <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C

$$$$
DB01328
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.513 2.2546 -6.4397 0
M  V30 2 O -4.3105 1.8221 -7.8055 0
M  V30 3 O -4.5896 1.3088 -5.3512 0
M  V30 4 O -5.8867 3.1014 -6.4597 0
M  V30 5 C -3.3593 3.5563 -6.0655 0
M  V30 6 N -3.5615 4.1725 -4.7868 0
M  V30 7 N -4.2062 5.3524 -4.6972 0
M  V30 8 C -3.0994 3.8192 -3.553 0
M  V30 9 N -4.1712 5.6713 -3.4104 0
M  V30 10 S -2.142 2.4209 -3.238 0
M  V30 11 N -3.4809 4.7289 -2.6872 0
M  V30 12 C -1.7355 2.6866 -1.4863 0
M  V30 13 C -0.889 1.5319 -0.9923 0
M  V30 14 C 0.4556 1.6072 -0.8542 0
M  V30 15 C -1.6949 0.3084 -0.5869 0
M  V30 16 N 1.181 0.5513 -0.4107 0
M  V30 17 C 1.1776 2.8723 -1.1374 0
M  V30 18 S -0.8571 -0.7258 0.6611 0
M  V30 19 C 2.44 0.3093 2.0E-4 0
M  V30 20 C 0.6817 -0.8004 -0.2906 0 CFG=2
M  V30 21 O 1.3081 3.3929 -2.2301 0
M  V30 22 O 1.6399 3.427 -0.0051 0
M  V30 23 O 3.4366 0.9896 0.0453 0
M  V30 24 C 2.017 -1.1355 0.4397 0 CFG=2
M  V30 25 N 1.9729 -1.3712 1.9012 0
M  V30 26 C 1.7017 -2.6155 2.4343 0
M  V30 27 O 1.5194 -3.6036 1.7285 0
M  V30 28 C 1.6353 -2.6144 3.9805 0 CFG=2
M  V30 29 O 2.1183 -1.3725 4.5129 0
M  V30 30 C 2.3997 -3.7535 4.6264 0
M  V30 31 C 3.6724 -4.1388 4.1753 0
M  V30 32 C 1.8613 -4.3988 5.7511 0
M  V30 33 C 4.3748 -5.1601 4.8178 0
M  V30 34 C 2.5663 -5.4189 6.3922 0
M  V30 35 C 3.8214 -5.8001 5.9243 0
M  V30 36 H -6.3831 2.8816 -7.2782 0
M  V30 37 H -3.4414 4.315 -6.8503 0
M  V30 38 H -2.3522 3.1332 -6.1092 0
M  V30 39 H -2.656 2.7568 -0.8955 0
M  V30 40 H -1.2273 3.6494 -1.3764 0
M  V30 41 H -2.6458 0.611 -0.1366 0
M  V30 42 H -1.9217 -0.3007 -1.4682 0
M  V30 43 H 0.5858 -1.3053 -1.2598 0
M  V30 44 H 2.1603 4.2014 -0.3009 0
M  V30 45 H 2.6121 -1.9047 -0.0678 0
M  V30 46 H 2.0798 -0.6128 2.574 0
M  V30 47 H 0.5701 -2.6796 4.2324 0
M  V30 48 H 2.9726 -1.5565 4.9433 0
M  V30 49 H 4.1277 -3.6559 3.3128 0
M  V30 50 H 0.8856 -4.1098 6.1373 0
M  V30 51 H 5.3539 -5.4588 4.4519 0
M  V30 52 H 2.1354 -5.9161 7.2575 0
M  V30 53 H 4.3683 -6.5969 6.4217 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 9 11
M  V30 36 1 18 20
M  V30 37 1 20 24
M  V30 38 1 34 35
M  V30 39 1 4 36
M  V30 40 1 5 37
M  V30 41 1 5 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 20 43
M  V30 47 1 22 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 28 47
M  V30 51 1 29 48
M  V30 52 1 31 49
M  V30 53 1 32 50
M  V30 54 1 33 51
M  V30 55 1 34 52
M  V30 56 1 35 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 24 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01328

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

$$$$
DB00997
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3224 -3.5512 -2.0165 0
M  V30 2 C -0.7084 -3.5569 -1.3501 0
M  V30 3 C -0.8299 -2.5332 -0.2855 0
M  V30 4 C -1.8041 -4.5382 -1.5795 0
M  V30 5 C 0.1999 -1.5979 -0.0672 0
M  V30 6 C -1.9655 -2.4872 0.5139 0
M  V30 7 C -1.7349 -5.5234 -2.5898 0
M  V30 8 C -2.9356 -4.4765 -0.7609 0
M  V30 9 O 1.3536 -1.6101 -0.8164 0
M  V30 10 C 0.1021 -0.61 0.9338 0
M  V30 11 C -3.0477 -3.4634 0.3029 0
M  V30 12 C -2.0686 -1.5143 1.5235 0
M  V30 13 O -0.6145 -5.5517 -3.3744 0
M  V30 14 C -2.8026 -6.4191 -2.7502 0
M  V30 15 C -3.9936 -5.3789 -0.9329 0
M  V30 16 C -1.0523 -0.5663 1.7368 0
M  V30 17 C 1.2108 0.4121 1.0903 0 CFG=1
M  V30 18 O -4.0432 -3.4242 1.0216 0
M  V30 19 O -3.1614 -1.4445 2.3531 0
M  V30 20 C -0.5078 -6.5485 -4.3811 0
M  V30 21 C -3.9253 -6.3477 -1.9262 0
M  V30 22 C -1.1886 0.4252 2.8759 0
M  V30 23 O 1.0604 1.3365 0.009 0
M  V30 24 C 1.1742 1.1454 2.4353 0
M  V30 25 C -0.2291 1.6286 2.8105 0 CFG=1
M  V30 26 C 2.2892 1.6561 -0.6359 0 CFG=2
M  V30 27 O -0.701 2.5953 1.8662 0
M  V30 28 C -0.1859 2.3446 4.1758 0
M  V30 29 O 3.0505 2.6004 0.1108 0
M  V30 30 C 1.9937 2.1677 -2.0451 0
M  V30 31 O -0.8028 1.9389 5.1668 0
M  V30 32 C 0.6697 3.6061 4.2851 0
M  V30 33 C 2.4169 3.8834 0.2318 0 CFG=2
M  V30 34 C 1.2828 3.5213 -1.9967 0 CFG=1
M  V30 35 O 0.427 4.2926 5.5081 0
M  V30 36 C 2.0833 4.5131 -1.1324 0 CFG=2
M  V30 37 C 3.3473 4.7647 1.0579 0
M  V30 38 N 1.0981 4.0508 -3.3679 0
M  V30 39 O 3.275 4.8936 -1.8361 0
M  V30 40 H 1.286 -2.3362 -1.4801 0
M  V30 41 H -2.7922 -7.1906 -3.5145 0
M  V30 42 H -4.8746 -5.3302 -0.2943 0
M  V30 43 H 2.1748 -0.1111 1.0379 0
M  V30 44 H -3.7958 -2.1547 2.1037 0
M  V30 45 H -0.5175 -7.5527 -3.9451 0
M  V30 46 H 0.4545 -6.4138 -4.884 0
M  V30 47 H -1.2948 -6.4342 -5.1336 0
M  V30 48 H -4.7466 -7.0486 -2.0611 0
M  V30 49 H -1.0155 -0.1428 3.7998 0
M  V30 50 H -2.22 0.7996 2.9054 0
M  V30 51 H 1.5411 0.4726 3.2226 0
M  V30 52 H 1.8681 1.9902 2.3943 0
M  V30 53 H 2.9 0.7523 -0.7445 0
M  V30 54 H -1.6715 2.648 1.9376 0
M  V30 55 H 2.9419 2.2661 -2.5893 0
M  V30 56 H 1.3709 1.4424 -2.583 0
M  V30 57 H 1.7264 3.3305 4.2581 0
M  V30 58 H 0.4401 4.2897 3.4649 0
M  V30 59 H 1.4866 3.7563 0.7962 0
M  V30 60 H 0.2895 3.3952 -1.5483 0
M  V30 61 H 0.0334 3.6356 6.1177 0
M  V30 62 H 1.5034 5.4312 -0.9757 0
M  V30 63 H 3.5095 4.3202 2.0462 0
M  V30 64 H 2.9298 5.767 1.1936 0
M  V30 65 H 4.3344 4.8511 0.5914 0
M  V30 66 H 0.3825 3.4879 -3.8316 0
M  V30 67 H 1.9487 3.874 -3.9056 0
M  V30 68 H 2.9478 5.2809 -2.6695 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 8 11
M  V30 40 1 12 16
M  V30 41 1 15 21
M  V30 42 1 24 25
M  V30 43 1 34 36
M  V30 44 1 9 40
M  V30 45 1 14 41
M  V30 46 1 15 42
M  V30 47 1 17 43
M  V30 48 1 19 44
M  V30 49 1 20 45
M  V30 50 1 20 46
M  V30 51 1 20 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 24 51
M  V30 56 1 24 52
M  V30 57 1 26 53
M  V30 58 1 27 54
M  V30 59 1 30 55
M  V30 60 1 30 56
M  V30 61 1 32 57
M  V30 62 1 32 58
M  V30 63 1 33 59
M  V30 64 1 34 60
M  V30 65 1 35 61
M  V30 66 1 36 62
M  V30 67 1 37 63
M  V30 68 1 37 64
M  V30 69 1 37 65
M  V30 70 1 38 66
M  V30 71 1 38 67
M  V30 72 1 39 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 17 25 26 33 34 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00997

>  <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O

$$$$
DB01264
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.9615 -3.6094 0.9615 0
M  V30 2 O -0.3894 -4.0332 1.2687 0
M  V30 3 O 2.094 -4.4861 1.1596 0
M  V30 4 N 1.2324 -2.1566 1.8657 0
M  V30 5 C 1.0157 -3.0585 -0.723 0
M  V30 6 C 0.0981 -1.1606 1.7403 0
M  V30 7 C 1.5928 -2.4373 3.2991 0
M  V30 8 C -0.0589 -3.3097 -1.5773 0
M  V30 9 C 2.1462 -2.383 -1.1836 0
M  V30 10 C 0.6249 0.2691 1.9695 0 CFG=1
M  V30 11 C 2.9765 -1.8543 3.6352 0
M  V30 12 C -0.0064 -2.8526 -2.8971 0
M  V30 13 C 2.1792 -1.9234 -2.5018 0
M  V30 14 O 1.7417 0.4853 1.0949 0
M  V30 15 C -0.4373 1.3868 1.7633 0 CFG=1
M  V30 16 C 3.2317 -1.9606 5.1405 0
M  V30 17 C 4.1014 -2.5526 2.8706 0
M  V30 18 C 1.0897 -2.1171 -3.3572 0
M  V30 19 N -1.013 1.3547 0.4207 0
M  V30 20 C -1.5413 1.3106 2.8395 0
M  V30 21 N 1.1506 -1.6878 -4.6715 0
M  V30 22 C -0.522 2.0806 -0.6186 0
M  V30 23 C -2.5117 2.4703 2.8068 0
M  V30 24 O 0.3811 2.8985 -0.5762 0
M  V30 25 O -1.201 1.7317 -1.738 0
M  V30 26 C -2.0797 3.7729 3.0933 0
M  V30 27 C -3.8631 2.2577 2.4989 0
M  V30 28 C -0.692 2.2835 -2.9558 0 CFG=2
M  V30 29 C -2.9785 4.8406 3.0626 0
M  V30 30 C -4.7603 3.327 2.4704 0
M  V30 31 C -1.5494 1.8571 -4.1236 0 CFG=1
M  V30 32 C 0.6815 1.7437 -3.3357 0
M  V30 33 C -4.3179 4.6179 2.751 0
M  V30 34 C -0.5825 1.8098 -5.2878 0 CFG=1
M  V30 35 C -2.1011 0.4459 -4.0829 0
M  V30 36 O 0.7348 1.6339 -4.7639 0
M  V30 37 O -0.9522 0.7026 -6.1165 0
M  V30 38 C -2.1066 0.0788 -5.5466 0
M  V30 39 H -0.3124 -1.2178 0.7277 0
M  V30 40 H -0.7021 -1.4145 2.4428 0
M  V30 41 H 0.8368 -1.9999 3.9629 0
M  V30 42 H 1.581 -3.5131 3.5097 0
M  V30 43 H -0.9287 -3.8649 -1.2346 0
M  V30 44 H 3.0008 -2.2173 -0.5334 0
M  V30 45 H 1.014 0.3578 2.99 0
M  V30 46 H 3.0018 -0.7918 3.3686 0
M  V30 47 H -0.837 -3.0646 -3.5656 0
M  V30 48 H 3.0637 -1.4011 -2.8593 0
M  V30 49 H 2.2614 -0.341 1.1177 0
M  V30 50 H 0.091 2.3445 1.8567 0
M  V30 51 H 3.2285 -3.0047 5.4718 0
M  V30 52 H 2.4621 -1.4228 5.7045 0
M  V30 53 H 4.2015 -1.5246 5.403 0
M  V30 54 H 4.118 -3.6273 3.0803 0
M  V30 55 H 3.9913 -2.4144 1.791 0
M  V30 56 H 5.0759 -2.1402 3.1536 0
M  V30 57 H -1.7879 0.7481 0.1953 0
M  V30 58 H -1.0877 1.2801 3.8388 0
M  V30 59 H -2.1034 0.3749 2.7307 0
M  V30 60 H 1.8262 -0.9736 -4.9237 0
M  V30 61 H 0.3216 -1.7005 -5.2515 0
M  V30 62 H -1.0384 3.9703 3.3386 0
M  V30 63 H -4.2314 1.2586 2.2788 0
M  V30 64 H -0.6757 3.3801 -2.9024 0
M  V30 65 H -2.6316 5.8476 3.2805 0
M  V30 66 H -5.8059 3.1532 2.2296 0
M  V30 67 H -2.3732 2.5563 -4.3092 0
M  V30 68 H 1.4864 2.4077 -3.0057 0
M  V30 69 H 0.8676 0.7594 -2.8994 0
M  V30 70 H -5.0161 5.4505 2.7272 0
M  V30 71 H -0.5964 2.7281 -5.8837 0
M  V30 72 H -1.4328 -0.2263 -3.5352 0
M  V30 73 H -3.0924 0.3806 -3.6254 0
M  V30 74 H -2.9928 0.4763 -6.0535 0
M  V30 75 H -2.0646 -1.0011 -5.7119 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 13 18
M  V30 39 1 30 33
M  V30 40 1 34 36
M  V30 41 1 37 38
M  V30 42 1 6 39
M  V30 43 1 6 40
M  V30 44 1 7 41
M  V30 45 1 7 42
M  V30 46 1 8 43
M  V30 47 1 9 44
M  V30 48 1 10 45
M  V30 49 1 11 46
M  V30 50 1 12 47
M  V30 51 1 13 48
M  V30 52 1 14 49
M  V30 53 1 15 50
M  V30 54 1 16 51
M  V30 55 1 16 52
M  V30 56 1 16 53
M  V30 57 1 17 54
M  V30 58 1 17 55
M  V30 59 1 17 56
M  V30 60 1 19 57
M  V30 61 1 20 58
M  V30 62 1 20 59
M  V30 63 1 21 60
M  V30 64 1 21 61
M  V30 65 1 26 62
M  V30 66 1 27 63
M  V30 67 1 28 64
M  V30 68 1 29 65
M  V30 69 1 30 66
M  V30 70 1 31 67
M  V30 71 1 32 68
M  V30 72 1 32 69
M  V30 73 1 33 70
M  V30 74 1 34 71
M  V30 75 1 35 72
M  V30 76 1 35 73
M  V30 77 1 38 74
M  V30 78 1 38 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 15 28 31 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01264

>  <SMILES>
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

$$$$
DB01212
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2463 -1.4125 -0.4983 0
M  V30 2 C 0.3325 -1.7474 -1.3183 0 CFG=1
M  V30 3 C -1.8007 -0.2524 -1.7872 0
M  V30 4 N 1.0501 -0.4965 -1.3984 0
M  V30 5 C 1.5279 -2.283 -0.4709 0 CFG=1
M  V30 6 C -0.773 0.8131 -2.1278 0
M  V30 7 C 0.5545 0.663 -1.9029 0
M  V30 8 C 2.1627 -0.881 -0.7435 0
M  V30 9 N 1.2988 -2.6153 0.9558 0
M  V30 10 C -1.3719 2.0515 -2.7608 0
M  V30 11 C 1.5193 1.7704 -2.1654 0
M  V30 12 O 3.175 -0.3013 -0.4286 0
M  V30 13 C 0.7618 -3.826 1.3389 0
M  V30 14 S -1.9997 3.1603 -1.4662 0
M  V30 15 O 1.3902 2.9437 -1.8656 0
M  V30 16 O 2.5781 1.325 -2.8665 0
M  V30 17 O 0.4438 -4.7119 0.5578 0
M  V30 18 C 0.6459 -4.0303 2.8526 0
M  V30 19 C -2.0498 4.6576 -2.4036 0
M  V30 20 N 0.0478 -3.1718 3.633 0
M  V30 21 C 1.2531 -5.2063 3.4846 0
M  V30 22 N -2.6287 4.5561 -3.5532 0
M  V30 23 N -1.4906 5.7929 -1.8386 0
M  V30 24 O -0.5113 -2.0979 2.9286 0
M  V30 25 N 1.2642 -5.3576 4.8745 0
M  V30 26 C 1.8699 -6.2481 2.8131 0
M  V30 27 C -2.6671 5.7062 -4.3121 0
M  V30 28 N -1.7137 7.021 -2.4729 0
M  V30 29 C -0.7266 5.8347 -0.6001 0
M  V30 30 C -1.2856 -1.3196 3.8349 0
M  V30 31 C 1.8557 -6.4713 5.2203 0
M  V30 32 S 2.4529 -7.4168 3.9224 0
M  V30 33 O -2.9863 5.6754 -5.4962 0
M  V30 34 C -2.3037 7.0857 -3.7138 0
M  V30 35 N 1.9963 -6.8594 6.4904 0
M  V30 36 O -2.5239 8.1432 -4.2844 0
M  V30 37 H 0.238 -2.2473 -2.2898 0
M  V30 38 H -2.7197 0.2054 -1.4082 0
M  V30 39 H -2.0611 -0.813 -2.6916 0
M  V30 40 H 2.0908 -3.0823 -0.9699 0
M  V30 41 H 1.4247 -1.9204 1.6886 0
M  V30 42 H -0.6399 2.5734 -3.3856 0
M  V30 43 H -2.1938 1.7683 -3.4285 0
M  V30 44 H 3.1807 2.0944 -2.9226 0
M  V30 45 H 2.0009 -6.3931 1.7499 0
M  V30 46 H -1.461 7.8833 -2.0038 0
M  V30 47 H -1.3746 5.6278 0.2577 0
M  V30 48 H -0.2719 6.819 -0.4403 0
M  V30 49 H 0.0903 5.107 -0.6193 0
M  V30 50 H -0.6505 -0.9265 4.6346 0
M  V30 51 H -2.095 -1.9235 4.2565 0
M  V30 52 H -1.7204 -0.4809 3.285 0
M  V30 53 H 2.4493 -7.7249 6.7468 0
M  V30 54 H 1.6252 -6.2788 7.2315 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 31 35
M  V30 35 2 34 36
M  V30 36 1 5 8
M  V30 37 2 6 7
M  V30 38 1 28 34
M  V30 39 1 31 32
M  V30 40 1 2 37
M  V30 41 1 3 38
M  V30 42 1 3 39
M  V30 43 1 5 40
M  V30 44 1 9 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 16 44
M  V30 48 1 26 45
M  V30 49 1 28 46
M  V30 50 1 29 47
M  V30 51 1 29 48
M  V30 52 1 29 49
M  V30 53 1 30 50
M  V30 54 1 30 51
M  V30 55 1 30 52
M  V30 56 1 35 53
M  V30 57 1 35 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01212

>  <SMILES>
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

$$$$
DB01339
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 97 102 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7992 6.9701 -2.1591 0
M  V30 2 C -0.4383 6.4159 -1.1322 0
M  V30 3 O 0.2091 5.2213 -1.0622 0
M  V30 4 C -0.6579 6.9588 0.2461 0
M  V30 5 C 0.5085 4.5748 -2.3295 0 CFG=2
M  V30 6 C -0.7523 3.8147 -2.8607 0 CFG=1
M  V30 7 C 1.6898 3.625 -2.0779 0
M  V30 8 N -0.6461 3.2976 -4.2557 0
M  V30 9 C -1.08 2.6795 -1.8338 0
M  V30 10 C 1.3155 2.5247 -1.0718 0 CFG=1
M  V30 11 C -0.1038 4.2569 -5.2375 0
M  V30 12 C -1.9172 2.765 -4.7932 0
M  V30 13 C 0.083 1.6821 -1.523 0 CFG=1
M  V30 14 C 2.5161 1.6494 -0.6992 0
M  V30 15 C -1.0503 5.4158 -5.5549 0
M  V30 16 C -2.9617 3.8382 -5.1168 0
M  V30 17 C -0.2959 0.7473 -0.3096 0 CFG=2
M  V30 18 C 0.389 0.8242 -2.776 0
M  V30 19 C 2.1559 0.7064 0.4489 0
M  V30 20 C -2.3966 4.9008 -6.0531 0
M  V30 21 C 0.9113 -0.1409 0.1471 0 CFG=1
M  V30 22 C -1.5835 -0.0915 -0.5241 0
M  V30 23 C 0.472 -0.9614 1.3647 0 CFG=1
M  V30 24 C -1.9116 -1.0231 0.6583 0
M  V30 25 C -0.709 -1.899 1.0502 0 CFG=2
M  V30 26 C 1.4761 -1.8886 2.0412 0
M  V30 27 C -0.8747 -2.6301 2.4167 0 CFG=2
M  V30 28 C -0.4453 -2.9146 -0.0902 0
M  V30 29 C 0.5839 -2.6995 3.0202 0 CFG=1
M  V30 30 O -1.5952 -3.8515 2.241 0
M  V30 31 N 1.217 -4.07 3.451 0 CHG=1
M  V30 32 C -2.6037 -4.0775 3.1308 0
M  V30 33 C 2.6544 -3.7731 3.9584 0
M  V30 34 C 0.3859 -4.6458 4.6209 0
M  V30 35 C 1.272 -5.0646 2.2944 0
M  V30 36 O -2.7311 -3.4822 4.1902 0
M  V30 37 C -3.4693 -5.2073 2.6675 0
M  V30 38 C 3.3058 -4.9636 4.6485 0
M  V30 39 C 1.0634 -5.8182 5.3224 0
M  V30 40 C 2.4616 -5.476 5.7996 0
M  V30 41 H -1.288 6.2728 0.8179 0
M  V30 42 H 0.3035 7.1051 0.7446 0
M  V30 43 H -1.1654 7.9254 0.1786 0
M  V30 44 H 0.8388 5.3576 -3.0189 0
M  V30 45 H -1.593 4.5162 -2.8125 0
M  V30 46 H 2.0467 3.1957 -3.0196 0
M  V30 47 H 2.5219 4.2069 -1.6606 0
M  V30 48 H -1.3772 3.1636 -0.8921 0
M  V30 49 H -1.9737 2.1334 -2.1462 0
M  V30 50 H 1.0312 3.0451 -0.144 0
M  V30 51 H 0.1023 3.7099 -6.1682 0
M  V30 52 H 0.8778 4.6338 -4.9372 0
M  V30 53 H -1.6886 2.2117 -5.7146 0
M  V30 54 H -2.3575 2.0127 -4.1338 0
M  V30 55 H 2.8679 1.0762 -1.5642 0
M  V30 56 H 3.3551 2.281 -0.3828 0
M  V30 57 H -1.1996 6.0403 -4.6678 0
M  V30 58 H -0.6007 6.0582 -6.3206 0
M  V30 59 H -3.3209 4.3106 -4.1953 0
M  V30 60 H -3.8345 3.369 -5.5856 0
M  V30 61 H -0.5244 1.4156 0.5361 0
M  V30 62 H 0.8769 1.395 -3.5686 0
M  V30 63 H -0.5279 0.3986 -3.197 0
M  V30 64 H 1.0594 -0.0121 -2.5666 0
M  V30 65 H 1.9881 1.2982 1.3581 0
M  V30 66 H 3.014 0.0553 0.6523 0
M  V30 67 H -2.2684 4.4676 -7.0529 0
M  V30 68 H -3.1048 5.7306 -6.1541 0
M  V30 69 H 1.1885 -0.8321 -0.654 0
M  V30 70 H -1.5041 -0.6847 -1.4401 0
M  V30 71 H -2.4426 0.5737 -0.664 0
M  V30 72 H 0.1532 -0.2386 2.1345 0
M  V30 73 H -2.2176 -0.4024 1.5106 0
M  V30 74 H -2.7778 -1.6468 0.4062 0
M  V30 75 H 2.2372 -1.3175 2.5837 0
M  V30 76 H 1.9881 -2.5103 1.3028 0
M  V30 77 H -1.4407 -1.9495 3.0692 0
M  V30 78 H -0.2162 -2.4333 -1.0444 0
M  V30 79 H -1.3266 -3.5431 -0.2631 0
M  V30 80 H 0.3894 -3.5819 0.1277 0
M  V30 81 H 0.5486 -2.1182 3.9537 0
M  V30 82 H 3.2581 -3.4707 3.0967 0
M  V30 83 H 2.5789 -2.9305 4.6563 0
M  V30 84 H 0.2091 -3.8293 5.33 0
M  V30 85 H -0.5625 -4.9914 4.2171 0
M  V30 86 H 1.7085 -6.0027 2.642 0
M  V30 87 H 1.9015 -4.6555 1.5024 0
M  V30 88 H 0.264 -5.2608 1.9316 0
M  V30 89 H -3.798 -5.0263 1.6408 0
M  V30 90 H -2.9155 -6.1467 2.7332 0
M  V30 91 H -4.3565 -5.2677 3.3041 0
M  V30 92 H 4.2879 -4.6603 5.0303 0
M  V30 93 H 3.4944 -5.7704 3.9319 0
M  V30 94 H 1.0997 -6.6903 4.6598 0
M  V30 95 H 0.4528 -6.118 6.1826 0
M  V30 96 H 2.9319 -6.3607 6.243 0
M  V30 97 H 2.4074 -4.7142 6.5871 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 38 40
M  V30 40 1 10 13
M  V30 41 1 16 20
M  V30 42 1 19 21
M  V30 43 1 24 25
M  V30 44 1 27 29
M  V30 45 1 39 40
M  V30 46 1 4 41
M  V30 47 1 4 42
M  V30 48 1 4 43
M  V30 49 1 5 44
M  V30 50 1 6 45
M  V30 51 1 7 46
M  V30 52 1 7 47
M  V30 53 1 9 48
M  V30 54 1 9 49
M  V30 55 1 10 50
M  V30 56 1 11 51
M  V30 57 1 11 52
M  V30 58 1 12 53
M  V30 59 1 12 54
M  V30 60 1 14 55
M  V30 61 1 14 56
M  V30 62 1 15 57
M  V30 63 1 15 58
M  V30 64 1 16 59
M  V30 65 1 16 60
M  V30 66 1 17 61
M  V30 67 1 18 62
M  V30 68 1 18 63
M  V30 69 1 18 64
M  V30 70 1 19 65
M  V30 71 1 19 66
M  V30 72 1 20 67
M  V30 73 1 20 68
M  V30 74 1 21 69
M  V30 75 1 22 70
M  V30 76 1 22 71
M  V30 77 1 23 72
M  V30 78 1 24 73
M  V30 79 1 24 74
M  V30 80 1 26 75
M  V30 81 1 26 76
M  V30 82 1 27 77
M  V30 83 1 28 78
M  V30 84 1 28 79
M  V30 85 1 28 80
M  V30 86 1 29 81
M  V30 87 1 33 82
M  V30 88 1 33 83
M  V30 89 1 34 84
M  V30 90 1 34 85
M  V30 91 1 35 86
M  V30 92 1 35 87
M  V30 93 1 35 88
M  V30 94 1 37 89
M  V30 95 1 37 90
M  V30 96 1 37 91
M  V30 97 1 38 92
M  V30 98 1 38 93
M  V30 99 1 39 94
M  V30 100 1 39 95
M  V30 101 1 40 96
M  V30 102 1 40 97
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 6 10 13 17 21 23 25 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01339

>  <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

$$$$
DB01076
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.6202 0.7934 6.3613 0
M  V30 2 C 2.0445 0.9477 5.162 0
M  V30 3 C 0.8085 1.577 5.0722 0
M  V30 4 C 2.6917 0.4743 4.027 0
M  V30 5 C 0.2067 1.7353 3.8228 0
M  V30 6 C 2.0898 0.6308 2.7776 0
M  V30 7 C 0.844 1.265 2.666 0
M  V30 8 C 0.2016 1.3986 1.352 0
M  V30 9 N -0.9406 0.7028 0.9633 0
M  V30 10 C 0.6022 2.1657 0.2661 0
M  V30 11 C -1.3307 1.1023 -0.3091 0
M  V30 12 C -1.5628 -0.3376 1.779 0
M  V30 13 C 1.8039 2.9889 0.255 0
M  V30 14 C -0.334 1.9595 -0.7868 0
M  V30 15 C -2.6203 0.7214 -1.0175 0
M  V30 16 C -0.8199 -1.6744 1.6791 0
M  V30 17 C 1.9376 4.0669 1.1379 0
M  V30 18 C 2.8361 2.7092 -0.6487 0
M  V30 19 C -0.2826 2.5736 -2.117 0
M  V30 20 C -3.8632 1.2699 -0.3155 0
M  V30 21 C -2.7291 -0.7662 -1.3383 0
M  V30 22 C -1.4719 -2.7349 2.5671 0 CFG=1
M  V30 23 C 3.0946 4.8482 1.1251 0
M  V30 24 C 3.9917 3.493 -0.6612 0
M  V30 25 O -0.2429 3.7881 -2.2593 0
M  V30 26 N -0.2528 1.6198 -3.117 0
M  V30 27 O -2.7778 -3.0399 2.0832 0
M  V30 28 C -0.6572 -4.0291 2.7393 0
M  V30 29 C 4.121 4.5602 0.2268 0
M  V30 30 C -0.2027 1.8238 -4.5082 0
M  V30 31 C -0.3922 -4.8298 1.4549 0 CFG=1
M  V30 32 C -0.1698 3.0814 -5.1124 0
M  V30 33 C -0.1875 0.6821 -5.3203 0
M  V30 34 O 0.5175 -4.1056 0.6242 0
M  V30 35 C 0.2075 -6.1999 1.7769 0
M  V30 36 C -0.1221 3.1965 -6.5055 0
M  V30 37 C -0.1401 0.7971 -6.7119 0
M  V30 38 C 0.0725 -7.1286 0.6024 0
M  V30 39 C -0.1074 2.0561 -7.3048 0
M  V30 40 O -0.907 -7.2722 -0.109 0
M  V30 41 O 1.1725 -7.8835 0.4151 0
M  V30 42 H 0.3249 1.9447 5.9714 0
M  V30 43 H 3.6601 -0.0056 4.1196 0
M  V30 44 H -0.7541 2.2402 3.7513 0
M  V30 45 H 2.599 0.2671 1.8881 0
M  V30 46 H -1.5992 0.0169 2.8129 0
M  V30 47 H -2.6015 -0.4516 1.475 0
M  V30 48 H -2.6112 1.2254 -1.9925 0
M  V30 49 H 0.2277 -1.5483 1.971 0
M  V30 50 H -0.8296 -1.9934 0.6313 0
M  V30 51 H 1.1383 4.3081 1.834 0
M  V30 52 H 2.7483 1.8823 -1.348 0
M  V30 53 H -3.7714 2.3492 -0.149 0
M  V30 54 H -4.0487 0.8033 0.6544 0
M  V30 55 H -4.7534 1.1033 -0.932 0
M  V30 56 H -3.5423 -0.9398 -2.052 0
M  V30 57 H -1.8048 -1.1432 -1.7891 0
M  V30 58 H -2.9481 -1.3734 -0.4575 0
M  V30 59 H -1.6088 -2.3116 3.5698 0
M  V30 60 H 3.19 5.685 1.8115 0
M  V30 61 H 4.7874 3.2746 -1.3679 0
M  V30 62 H -0.2569 0.6597 -2.7997 0
M  V30 63 H -2.7071 -3.3028 1.1483 0
M  V30 64 H 0.2984 -3.7748 3.2149 0
M  V30 65 H -1.2116 -4.6723 3.4347 0
M  V30 66 H 5.0183 5.173 0.2133 0
M  V30 67 H -1.3233 -4.9466 0.8919 0
M  V30 68 H -0.179 3.9966 -4.5284 0
M  V30 69 H -0.2129 -0.3122 -4.8826 0
M  V30 70 H 1.3645 -4.0116 1.0955 0
M  V30 71 H 1.2686 -6.098 2.0324 0
M  V30 72 H -0.3067 -6.6793 2.6169 0
M  V30 73 H -0.0964 4.1827 -6.9622 0
M  V30 74 H -0.1289 -0.0955 -7.3314 0
M  V30 75 H -0.0705 2.1504 -8.3867 0
M  V30 76 H 0.9481 -8.4436 -0.3579 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 6 7
M  V30 42 2 11 14
M  V30 43 1 24 29
M  V30 44 1 37 39
M  V30 45 1 3 42
M  V30 46 1 4 43
M  V30 47 1 5 44
M  V30 48 1 6 45
M  V30 49 1 12 46
M  V30 50 1 12 47
M  V30 51 1 15 48
M  V30 52 1 16 49
M  V30 53 1 16 50
M  V30 54 1 17 51
M  V30 55 1 18 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 20 55
M  V30 59 1 21 56
M  V30 60 1 21 57
M  V30 61 1 21 58
M  V30 62 1 22 59
M  V30 63 1 23 60
M  V30 64 1 24 61
M  V30 65 1 26 62
M  V30 66 1 27 63
M  V30 67 1 28 64
M  V30 68 1 28 65
M  V30 69 1 29 66
M  V30 70 1 31 67
M  V30 71 1 32 68
M  V30 72 1 33 69
M  V30 73 1 34 70
M  V30 74 1 35 71
M  V30 75 1 35 72
M  V30 76 1 36 73
M  V30 77 1 37 74
M  V30 78 1 39 75
M  V30 79 1 41 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01076

>  <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

$$$$
DB01337
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 101 106 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0388 -6.1649 -1.2786 0
M  V30 2 C -2.2769 -6.6543 -0.4598 0
M  V30 3 O -1.1475 -6.0406 0.0075 0
M  V30 4 C -2.4244 -8.0135 0.1499 0
M  V30 5 C -0.9652 -4.6774 -0.4306 0 CFG=2
M  V30 6 C 0.5347 -4.2761 -0.439 0 CFG=1
M  V30 7 C -1.7888 -3.7931 0.5273 0
M  V30 8 N 1.4639 -5.2138 -1.3864 0 CHG=1
M  V30 9 C 0.7254 -2.7695 -0.7872 0
M  V30 10 C -1.15 -2.4397 0.8689 0 CFG=1
M  V30 11 C 2.9075 -4.6501 -1.4139 0
M  V30 12 C 0.8936 -5.3002 -2.8144 0
M  V30 13 C 1.5146 -6.6283 -0.7631 0
M  V30 14 C -0.4166 -1.7978 -0.337 0 CFG=1
M  V30 15 C -2.1886 -1.5102 1.5135 0
M  V30 16 C 3.8206 -5.3837 -2.3915 0
M  V30 17 C 1.8238 -6.0539 -3.7583 0
M  V30 18 C 0.1978 -0.4186 0.1296 0 CFG=2
M  V30 19 C -1.3818 -1.5746 -1.5319 0
M  V30 20 C -1.5756 -0.1803 1.9387 0
M  V30 21 C 3.2197 -5.4525 -3.7867 0
M  V30 22 C -0.8684 0.5244 0.7745 0 CFG=1
M  V30 23 C 1.0291 0.308 -0.9602 0
M  V30 24 C -0.1734 1.8137 1.2359 0 CFG=1
M  V30 25 C 1.5977 1.6625 -0.4972 0
M  V30 26 C 0.5047 2.579 0.0816 0 CFG=2
M  V30 27 C -0.9944 2.8973 1.9325 0
M  V30 28 C 1.0385 3.8415 0.8303 0 CFG=2
M  V30 29 C -0.4559 2.9949 -1.0617 0
M  V30 30 C 0.0142 4.0704 2.0147 0 CFG=1
M  V30 31 O 1.2071 4.957 -0.0489 0
M  V30 32 N -0.6319 5.4818 2.2198 0 CHG=1
M  V30 33 C 2.4359 5.0675 -0.6359 0
M  V30 34 C -1.4638 5.941 1.0125 0
M  V30 35 C -1.5447 5.415 3.4741 0
M  V30 36 C 0.5128 6.4783 2.5018 0
M  V30 37 O 3.3826 4.3307 -0.4106 0
M  V30 38 C 2.4558 6.2274 -1.5823 0
M  V30 39 C -2.2044 7.2485 1.2795 0
M  V30 40 C -2.2965 6.7161 3.732 0
M  V30 41 C -3.0878 7.1643 2.5139 0
M  V30 42 H -1.6021 -8.6555 -0.1744 0
M  V30 43 H -2.4417 -7.9309 1.2396 0
M  V30 44 H -3.3692 -8.4565 -0.1776 0
M  V30 45 H -1.3483 -4.5593 -1.4495 0
M  V30 46 H 0.9459 -4.4481 0.5646 0
M  V30 47 H -2.7823 -3.6436 0.0836 0
M  V30 48 H -1.9799 -4.3295 1.4671 0
M  V30 49 H 0.8953 -2.6255 -1.8587 0
M  V30 50 H 1.6544 -2.4594 -0.2906 0
M  V30 51 H -0.3913 -2.6371 1.6421 0
M  V30 52 H 3.2946 -4.692 -0.39 0
M  V30 53 H 2.8541 -3.6067 -1.7332 0
M  V30 54 H 0.7394 -4.279 -3.1733 0
M  V30 55 H -0.0745 -5.8071 -2.7618 0
M  V30 56 H 2.3408 -7.1945 -1.1932 0
M  V30 57 H 1.6621 -6.5294 0.3154 0
M  V30 58 H 0.5916 -7.1577 -1.0001 0
M  V30 59 H -3.0211 -1.3255 0.8241 0
M  V30 60 H -2.6214 -1.9973 2.3962 0
M  V30 61 H 4.7807 -4.8557 -2.4419 0
M  V30 62 H 4.0573 -6.3909 -2.0344 0
M  V30 63 H 1.8801 -7.1115 -3.476 0
M  V30 64 H 1.4008 -6.0297 -4.7695 0
M  V30 65 H 0.9144 -0.6587 0.9316 0
M  V30 66 H -2.1849 -0.8724 -1.2935 0
M  V30 67 H -0.855 -1.1817 -2.4072 0
M  V30 68 H -1.8627 -2.4981 -1.8616 0
M  V30 69 H -0.8655 -0.3555 2.757 0
M  V30 70 H -2.3697 0.4592 2.3411 0
M  V30 71 H 3.8676 -6.0471 -4.4403 0
M  V30 72 H 3.1745 -4.4439 -4.216 0
M  V30 73 H -1.6345 0.779 0.035 0
M  V30 74 H 1.8703 -0.322 -1.2703 0
M  V30 75 H 0.4264 0.4702 -1.8583 0
M  V30 76 H 0.6051 1.5082 1.9553 0
M  V30 77 H 2.371 1.4764 0.2591 0
M  V30 78 H 2.1001 2.1452 -1.3434 0
M  V30 79 H -1.3029 2.5729 2.932 0
M  V30 80 H -1.8961 3.1331 1.3628 0
M  V30 81 H 1.9943 3.6033 1.3184 0
M  V30 82 H -0.975 2.1457 -1.513 0
M  V30 83 H 0.0942 3.4903 -1.87 0
M  V30 84 H -1.228 3.6902 -0.7261 0
M  V30 85 H 0.5863 3.907 2.9407 0
M  V30 86 H -0.8024 6.0656 0.1545 0
M  V30 87 H -2.1899 5.154 0.7941 0
M  V30 88 H -2.2734 4.6161 3.3048 0
M  V30 89 H -0.9129 5.1466 4.328 0
M  V30 90 H 0.1013 7.4468 2.7876 0
M  V30 91 H 1.1138 6.6067 1.6026 0
M  V30 92 H 1.121 6.0811 3.3197 0
M  V30 93 H 1.6998 6.0842 -2.3585 0
M  V30 94 H 2.2738 7.1552 -1.0341 0
M  V30 95 H 3.4377 6.2887 -2.0597 0
M  V30 96 H -2.8276 7.4876 0.4095 0
M  V30 97 H -1.4966 8.0786 1.3815 0
M  V30 98 H -1.6107 7.5092 4.0476 0
M  V30 99 H -2.9862 6.5668 4.5715 0
M  V30 100 H -3.5505 8.1384 2.7084 0
M  V30 101 H -3.9052 6.4561 2.3293 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 39 41
M  V30 41 1 10 14
M  V30 42 1 17 21
M  V30 43 1 20 22
M  V30 44 1 25 26
M  V30 45 1 28 30
M  V30 46 1 40 41
M  V30 47 1 4 42
M  V30 48 1 4 43
M  V30 49 1 4 44
M  V30 50 1 5 45
M  V30 51 1 6 46
M  V30 52 1 7 47
M  V30 53 1 7 48
M  V30 54 1 9 49
M  V30 55 1 9 50
M  V30 56 1 10 51
M  V30 57 1 11 52
M  V30 58 1 11 53
M  V30 59 1 12 54
M  V30 60 1 12 55
M  V30 61 1 13 56
M  V30 62 1 13 57
M  V30 63 1 13 58
M  V30 64 1 15 59
M  V30 65 1 15 60
M  V30 66 1 16 61
M  V30 67 1 16 62
M  V30 68 1 17 63
M  V30 69 1 17 64
M  V30 70 1 18 65
M  V30 71 1 19 66
M  V30 72 1 19 67
M  V30 73 1 19 68
M  V30 74 1 20 69
M  V30 75 1 20 70
M  V30 76 1 21 71
M  V30 77 1 21 72
M  V30 78 1 22 73
M  V30 79 1 23 74
M  V30 80 1 23 75
M  V30 81 1 24 76
M  V30 82 1 25 77
M  V30 83 1 25 78
M  V30 84 1 27 79
M  V30 85 1 27 80
M  V30 86 1 28 81
M  V30 87 1 29 82
M  V30 88 1 29 83
M  V30 89 1 29 84
M  V30 90 1 30 85
M  V30 91 1 34 86
M  V30 92 1 34 87
M  V30 93 1 35 88
M  V30 94 1 35 89
M  V30 95 1 36 90
M  V30 96 1 36 91
M  V30 97 1 36 92
M  V30 98 1 38 93
M  V30 99 1 38 94
M  V30 100 1 38 95
M  V30 101 1 39 96
M  V30 102 1 39 97
M  V30 103 1 40 98
M  V30 104 1 40 99
M  V30 105 1 41 100
M  V30 106 1 41 101
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 6 10 14 18 22 24 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01337

>  <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

$$$$
DB01089
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4062 2.0851 -2.888 0
M  V30 2 C -1.4085 1.3827 -2.9071 0
M  V30 3 O -1.0571 0.4695 -1.9694 0
M  V30 4 C -0.403 1.4174 -4.0041 0
M  V30 5 C -1.9695 0.3135 -0.8579 0 CFG=1
M  V30 6 C -0.7124 2.1675 -5.1497 0
M  V30 7 C 0.8216 0.7378 -3.9143 0
M  V30 8 C -1.8387 -1.1227 -0.3176 0 CFG=2
M  V30 9 C -1.5994 1.3428 0.2027 0
M  V30 10 C 0.1877 2.2347 -6.2133 0
M  V30 11 C 1.7353 0.7963 -4.9678 0
M  V30 12 O -2.3355 -2.0215 -1.3315 0
M  V30 13 C -2.7293 -1.2983 0.917 0 CFG=1
M  V30 14 C -2.3606 1.1716 1.5259 0 CFG=1
M  V30 15 O -0.0213 2.9353 -7.3727 0
M  V30 16 C 1.3991 1.5276 -6.1209 0
M  V30 17 O 2.9527 0.166 -4.9805 0
M  V30 18 C -1.2994 -2.7081 -2.0233 0
M  V30 19 C -2.6474 -2.7314 1.4142 0
M  V30 20 C -2.4674 -0.2806 2.0505 0 CFG=2
M  V30 21 C -1.759 2.0667 2.623 0
M  V30 22 C -1.1582 3.787 -7.4273 0
M  V30 23 O 2.3145 1.6213 -7.1467 0
M  V30 24 C 3.4319 -0.3555 -3.748 0
M  V30 25 O -1.6459 -3.4351 1.3619 0
M  V30 26 O -3.8298 -3.0964 1.9861 0
M  V30 27 C -1.3269 -0.6235 3.0438 0
M  V30 28 N -0.3838 1.7006 3.0062 0
M  V30 29 C 2.0865 0.5806 -8.0953 0
M  V30 30 C -3.8425 -4.4297 2.4971 0
M  V30 31 C -0.0825 0.2508 2.8692 0 CFG=1
M  V30 32 C -0.0789 2.2695 4.3455 0
M  V30 33 C 1.0406 -0.1757 3.7654 0
M  V30 34 C 1.3771 2.0495 4.8122 0
M  V30 35 N 1.5897 -1.4298 3.8112 0
M  V30 36 C 1.7287 0.6171 4.658 0
M  V30 37 C 2.6091 -1.4629 4.7397 0
M  V30 38 C 2.7196 -0.1812 5.2855 0
M  V30 39 C 3.4376 -2.5221 5.1293 0
M  V30 40 C 3.7055 0.0555 6.2628 0
M  V30 41 C 4.4066 -2.2625 6.1035 0
M  V30 42 C 4.5412 -0.9937 6.663 0
M  V30 43 H -3.0008 0.4646 -1.2045 0
M  V30 44 H -1.6666 2.6855 -5.1862 0
M  V30 45 H 1.0466 0.169 -3.0189 0
M  V30 46 H -0.791 -1.355 -0.0839 0
M  V30 47 H -1.7947 2.3507 -0.1877 0
M  V30 48 H -0.5137 1.3229 0.3431 0
M  V30 49 H -3.7661 -1.1603 0.5714 0
M  V30 50 H -3.3874 1.5176 1.3383 0
M  V30 51 H -0.7339 -3.3407 -1.3327 0
M  V30 52 H -1.7603 -3.348 -2.7804 0
M  V30 53 H -0.6276 -2.0067 -2.5242 0
M  V30 54 H -3.3758 -0.3167 2.6734 0
M  V30 55 H -2.4276 2.016 3.494 0
M  V30 56 H -1.7636 3.1111 2.2872 0
M  V30 57 H -2.0852 3.2049 -7.406 0
M  V30 58 H -1.1264 4.3262 -8.379 0
M  V30 59 H -1.1379 4.5301 -6.6229 0
M  V30 60 H 3.4579 0.4157 -2.9707 0
M  V30 61 H 4.4573 -0.7022 -3.9078 0
M  V30 62 H 2.8353 -1.2169 -3.4306 0
M  V30 63 H -1.7105 -0.4827 4.0658 0
M  V30 64 H -1.0541 -1.6802 2.9998 0
M  V30 65 H 2.2098 -0.4084 -7.6408 0
M  V30 66 H 2.8329 0.6822 -8.8888 0
M  V30 67 H 1.0945 0.666 -8.5523 0
M  V30 68 H -4.837 -4.626 2.9074 0
M  V30 69 H -3.6497 -5.1501 1.696 0
M  V30 70 H -3.1081 -4.5371 3.3016 0
M  V30 71 H 0.294 0.0906 1.8518 0
M  V30 72 H -0.7582 1.8348 5.0925 0
M  V30 73 H -0.265 3.3509 4.3325 0
M  V30 74 H 2.0583 2.6583 4.2059 0
M  V30 75 H 1.4804 2.3661 5.8559 0
M  V30 76 H 1.2969 -2.2233 3.2572 0
M  V30 77 H 3.3375 -3.5109 4.6942 0
M  V30 78 H 3.8183 1.0415 6.7028 0
M  V30 79 H 5.0662 -3.0642 6.4275 0
M  V30 80 H 5.3029 -0.8138 7.4175 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 11 16
M  V30 43 1 14 20
M  V30 44 1 28 31
M  V30 45 1 34 36
M  V30 46 2 37 38
M  V30 47 1 41 42
M  V30 48 1 5 43
M  V30 49 1 6 44
M  V30 50 1 7 45
M  V30 51 1 8 46
M  V30 52 1 9 47
M  V30 53 1 9 48
M  V30 54 1 13 49
M  V30 55 1 14 50
M  V30 56 1 18 51
M  V30 57 1 18 52
M  V30 58 1 18 53
M  V30 59 1 20 54
M  V30 60 1 21 55
M  V30 61 1 21 56
M  V30 62 1 22 57
M  V30 63 1 22 58
M  V30 64 1 22 59
M  V30 65 1 24 60
M  V30 66 1 24 61
M  V30 67 1 24 62
M  V30 68 1 27 63
M  V30 69 1 27 64
M  V30 70 1 29 65
M  V30 71 1 29 66
M  V30 72 1 29 67
M  V30 73 1 30 68
M  V30 74 1 30 69
M  V30 75 1 30 70
M  V30 76 1 31 71
M  V30 77 1 32 72
M  V30 78 1 32 73
M  V30 79 1 34 74
M  V30 80 1 34 75
M  V30 81 1 35 76
M  V30 82 1 39 77
M  V30 83 1 40 78
M  V30 84 1 41 79
M  V30 85 1 42 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 13 14 20 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01089

>  <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

$$$$
DB01259
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.3254 -3.9102 5.0529 0
M  V30 2 C -0.3894 -3.2144 3.4684 0
M  V30 3 C -1.5047 -3.4006 2.6391 0
M  V30 4 C 0.7025 -2.4467 3.0456 0
M  V30 5 O -2.5224 -4.171 3.1343 0
M  V30 6 C -1.5018 -2.8023 1.3787 0
M  V30 7 C 0.7186 -1.8552 1.7803 0
M  V30 8 C -3.73 -4.2507 2.3798 0
M  V30 9 C -0.4053 -2.0353 0.9614 0
M  V30 10 N 1.7775 -1.0558 1.3162 0
M  V30 11 C -4.7636 -5.0409 3.1506 0
M  V30 12 C 3.106 -0.9246 1.7812 0
M  V30 13 C -5.6714 -5.863 2.4682 0
M  V30 14 C -4.8793 -4.9245 4.5461 0
M  V30 15 N 3.647 -1.9348 2.4861 0
M  V30 16 C 3.8252 0.2561 1.5017 0
M  V30 17 C -6.6464 -6.5618 3.1744 0
M  V30 18 C -5.8618 -5.6316 5.2452 0
M  V30 19 C 4.9114 -1.785 2.8869 0
M  V30 20 C 5.1426 0.2836 1.9762 0
M  V30 21 C 3.3168 1.3869 0.8039 0
M  V30 22 F -7.5034 -7.3471 2.5087 0
M  V30 23 C -6.7486 -6.4549 4.5557 0
M  V30 24 N 5.6907 -0.724 2.6579 0
M  V30 25 C 5.9143 1.4101 1.7302 0
M  V30 26 C 4.1023 2.5214 0.5579 0
M  V30 27 C 5.4143 2.5159 1.0317 0
M  V30 28 C 3.57 3.6738 -0.164 0
M  V30 29 O 2.3367 3.5135 -0.7335 0
M  V30 30 C 4.0338 4.9474 -0.4327 0
M  V30 31 C 2.014 4.6841 -1.3551 0
M  V30 32 C 3.0342 5.5963 -1.1981 0
M  V30 33 C 0.7001 4.7266 -2.0497 0
M  V30 34 N 0.8581 4.2878 -3.4408 0
M  V30 35 C -0.4474 4.189 -4.1042 0
M  V30 36 C -0.258 3.8462 -5.5742 0
M  V30 37 S -1.8393 3.6488 -6.3719 0
M  V30 38 O -2.4593 2.4492 -5.8425 0
M  V30 39 O -2.5306 4.9226 -6.3363 0
M  V30 40 C -1.3938 3.3247 -8.0601 0
M  V30 41 H 1.5391 -2.3102 3.7247 0
M  V30 42 H -2.3313 -2.9111 0.688 0
M  V30 43 H -3.5256 -4.7559 1.4282 0
M  V30 44 H -4.1383 -3.2493 2.1961 0
M  V30 45 H -0.44 -1.5818 -0.0267 0
M  V30 46 H 1.6634 -0.7114 0.3727 0
M  V30 47 H -5.631 -5.9722 1.3886 0
M  V30 48 H -4.1937 -4.2839 5.0997 0
M  V30 49 H -5.9315 -5.5381 6.326 0
M  V30 50 H 5.3473 -2.603 3.4501 0
M  V30 51 H 2.2827 1.3863 0.4664 0
M  V30 52 H -7.5164 -7.0105 5.0838 0
M  V30 53 H 6.9395 1.4331 2.0949 0
M  V30 54 H 6.0719 3.3666 0.8705 0
M  V30 55 H 4.9788 5.365 -0.1162 0
M  V30 56 H 3.0531 6.6024 -1.5936 0
M  V30 57 H 0.3081 5.7499 -2.0209 0
M  V30 58 H -0.0088 4.0805 -1.5178 0
M  V30 59 H 1.3076 3.371 -3.4231 0
M  V30 60 H -1.0594 3.4233 -3.6126 0
M  V30 61 H -0.9826 5.1426 -4.0206 0
M  V30 62 H 0.2779 4.6438 -6.0986 0
M  V30 63 H 0.2862 2.9043 -5.6973 0
M  V30 64 H -0.8392 4.1803 -8.4491 0
M  V30 65 H -2.3122 3.1823 -8.6333 0
M  V30 66 H -0.7859 2.419 -8.0967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 2 37 39
M  V30 39 1 37 40
M  V30 40 1 7 9
M  V30 41 1 18 23
M  V30 42 1 20 24
M  V30 43 2 26 27
M  V30 44 2 31 32
M  V30 45 1 4 41
M  V30 46 1 6 42
M  V30 47 1 8 43
M  V30 48 1 8 44
M  V30 49 1 9 45
M  V30 50 1 10 46
M  V30 51 1 13 47
M  V30 52 1 14 48
M  V30 53 1 18 49
M  V30 54 1 19 50
M  V30 55 1 21 51
M  V30 56 1 23 52
M  V30 57 1 25 53
M  V30 58 1 27 54
M  V30 59 1 30 55
M  V30 60 1 32 56
M  V30 61 1 33 57
M  V30 62 1 33 58
M  V30 63 1 34 59
M  V30 64 1 35 60
M  V30 65 1 35 61
M  V30 66 1 36 62
M  V30 67 1 36 63
M  V30 68 1 40 64
M  V30 69 1 40 65
M  V30 70 1 40 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01259

>  <SMILES>
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1

$$$$
DB01082
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8965 3.5582 -2.8458 0
M  V30 2 C 0.7682 3.2511 -2.4595 0
M  V30 3 C 0.3274 3.4556 -1.0116 0 CFG=2
M  V30 4 O 1.1392 4.4929 -0.456 0
M  V30 5 C 0.4543 2.1313 -0.2625 0 CFG=1
M  V30 6 C -1.1673 3.7556 -0.9622 0 CFG=1
M  V30 7 O 0.594 2.3769 1.1497 0
M  V30 8 C -0.8817 1.457 -0.6094 0 CFG=1
M  V30 9 O -1.8422 2.4852 -0.8989 0
M  V30 10 C -1.6177 4.5927 0.23 0
M  V30 11 C 1.1074 1.2535 1.8733 0 CFG=2
M  V30 12 O -0.7047 0.6574 -1.7811 0
M  V30 13 O 0.0767 0.3053 2.1531 0
M  V30 14 C 1.8335 1.7433 3.1642 0 CFG=1
M  V30 15 C -1.389 -0.6114 -1.6823 0 CFG=1
M  V30 16 C -0.9321 0.8203 3.0394 0 CFG=2
M  V30 17 N 2.8117 2.8353 2.9139 0
M  V30 18 C 0.7874 2.2087 4.2051 0 CFG=1
M  V30 19 C -1.6591 -1.138 -3.1029 0 CFG=2
M  V30 20 C -0.546 -1.604 -0.8403 0 CFG=1
M  V30 21 C -0.3073 1.1495 4.3969 0 CFG=1
M  V30 22 C -2.053 -0.2215 3.1444 0
M  V30 23 C 3.9635 2.4071 2.1387 0
M  V30 24 O 1.4037 2.4328 5.486 0
M  V30 25 O -2.5823 -2.2308 -3.0704 0
M  V30 26 C -0.3661 -1.5384 -3.8338 0 CFG=1
M  V30 27 N -1.4071 -2.7072 -0.3964 0
M  V30 28 C 0.7097 -2.1146 -1.5802 0 CFG=1
M  V30 29 O -1.2742 1.6618 5.3227 0
M  V30 30 O -1.5699 -1.4377 3.7118 0
M  V30 31 O 0.4435 -0.3906 -4.1309 0
M  V30 32 C 0.4756 -2.5583 -3.0435 0 CFG=1
M  V30 33 C -1.1659 -3.2907 0.7165 0
M  V30 34 O 1.7051 -1.0696 -1.5317 0
M  V30 35 N -0.1573 -3.8827 -3.039 0
M  V30 36 N -0.182 -3.0672 1.6108 0
M  V30 37 N -1.9828 -4.2703 1.133 0
M  V30 38 C -0.0221 -4.6547 -4.0517 0
M  V30 39 N 0.6347 -4.4413 -5.2044 0
M  V30 40 N -0.5963 -5.867 -4.0223 0
M  V30 41 H 0.0465 2.7684 -3.1409 0
M  V30 42 H 2.0329 4.3835 -0.8392 0
M  V30 43 H 1.3206 1.5623 -0.6193 0
M  V30 44 H -1.5057 4.26 -1.8749 0
M  V30 45 H -1.2857 0.8774 0.2208 0
M  V30 46 H -1.3761 4.1075 1.1807 0
M  V30 47 H -1.1645 5.5881 0.2154 0
M  V30 48 H -2.7069 4.7111 0.2149 0
M  V30 49 H 1.8481 0.7295 1.2585 0
M  V30 50 H 2.3668 0.8944 3.6139 0
M  V30 51 H -2.3632 -0.4549 -1.1976 0
M  V30 52 H -1.3809 1.7215 2.6019 0
M  V30 53 H 2.3284 3.5918 2.4218 0
M  V30 54 H 0.337 3.1632 3.9026 0
M  V30 55 H -2.1357 -0.3336 -3.6766 0
M  V30 56 H -0.1946 -1.0456 0.0311 0
M  V30 57 H 0.1462 0.2602 4.853 0
M  V30 58 H -2.4579 -0.4551 2.1537 0
M  V30 59 H -2.8738 0.1423 3.7694 0
M  V30 60 H 4.679 3.2324 2.0698 0
M  V30 61 H 4.4771 1.5683 2.619 0
M  V30 62 H 3.6898 2.1241 1.1182 0
M  V30 63 H 0.6683 2.6705 6.0824 0
M  V30 64 H -2.1458 -2.9477 -2.5579 0
M  V30 65 H -0.6415 -1.9716 -4.8017 0
M  V30 66 H 1.1412 -2.9535 -1.0204 0
M  V30 67 H -1.7453 0.889 5.688 0
M  V30 68 H -1.0639 -1.8718 2.9939 0
M  V30 69 H 0.5659 0.0882 -3.2863 0
M  V30 70 H 1.4688 -2.6195 -3.5089 0
M  V30 71 H 2.4988 -1.4196 -1.9779 0
M  V30 72 H 0.0646 -3.8034 2.2587 0
M  V30 73 H 0.5486 -2.3971 1.4085 0
M  V30 74 H -2.0369 -4.5563 2.0974 0
M  V30 75 H -2.7665 -4.494 0.5329 0
M  V30 76 H 0.711 -5.1587 -5.9073 0
M  V30 77 H 1.081 -3.5577 -5.4032 0
M  V30 78 H -0.6936 -6.4517 -4.8345 0
M  V30 79 H -1.129 -6.1022 -3.1955 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 1 22 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 28 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 35 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 8 9
M  V30 41 1 18 21
M  V30 42 1 28 32
M  V30 43 1 2 41
M  V30 44 1 4 42
M  V30 45 1 5 43
M  V30 46 1 6 44
M  V30 47 1 8 45
M  V30 48 1 10 46
M  V30 49 1 10 47
M  V30 50 1 10 48
M  V30 51 1 11 49
M  V30 52 1 14 50
M  V30 53 1 15 51
M  V30 54 1 16 52
M  V30 55 1 17 53
M  V30 56 1 18 54
M  V30 57 1 19 55
M  V30 58 1 20 56
M  V30 59 1 21 57
M  V30 60 1 22 58
M  V30 61 1 22 59
M  V30 62 1 23 60
M  V30 63 1 23 61
M  V30 64 1 23 62
M  V30 65 1 24 63
M  V30 66 1 25 64
M  V30 67 1 26 65
M  V30 68 1 28 66
M  V30 69 1 29 67
M  V30 70 1 30 68
M  V30 71 1 31 69
M  V30 72 1 32 70
M  V30 73 1 34 71
M  V30 74 1 36 72
M  V30 75 1 36 73
M  V30 76 1 37 74
M  V30 77 1 37 75
M  V30 78 1 39 76
M  V30 79 1 39 77
M  V30 80 1 40 78
M  V30 81 1 40 79
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 3 5 6 8 11 14 15 16 18 19 20 21 26 28 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01082

>  <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

$$$$
DB01092
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 90 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8936 7.0269 1.3701 0
M  V30 2 C 5.9566 5.8722 0.992 0
M  V30 3 O 6.9275 5.3445 0.2008 0
M  V30 4 C 4.9914 4.8281 1.3246 0
M  V30 5 C 6.6504 3.9633 -0.0208 0
M  V30 6 C 5.3886 3.7091 0.7178 0
M  V30 7 C 4.7728 2.3317 0.746 0 CFG=2
M  V30 8 C 3.6803 2.0089 -0.3343 0 CFG=2
M  V30 9 C 4.0777 2.0033 2.0898 0
M  V30 10 C 2.3549 2.3728 0.3786 0 CFG=1
M  V30 11 C 3.7075 0.4874 -0.6139 0
M  V30 12 C 3.8874 2.761 -1.6619 0
M  V30 13 C 2.5745 1.873 1.8156 0
M  V30 14 O 2.2149 3.7959 0.4735 0
M  V30 15 C 1.0792 1.816 -0.3139 0 CFG=1
M  V30 16 C 2.4872 -0.0389 -1.3767 0 CFG=2
M  V30 17 C 1.1385 0.3017 -0.6873 0 CFG=2
M  V30 18 C -0.1724 2.1333 0.5281 0
M  V30 19 O 2.659 -1.4509 -1.4763 0
M  V30 20 C -0.2023 -0.1611 -1.4627 0 CFG=2
M  V30 21 C -1.4598 1.6737 -0.134 0
M  V30 22 C -1.451 0.1908 -0.5497 0 CFG=1
M  V30 23 C -0.2209 -1.702 -1.7475 0 CFG=2
M  V30 24 C -0.3513 0.5756 -2.8358 0
M  V30 25 O -2.6995 -0.0306 -1.2379 0
M  V30 26 C -1.5082 -0.7107 0.7152 0
M  V30 27 O -1.3128 -2.04 -2.6145 0
M  V30 28 C -0.2913 -2.5657 -0.4808 0
M  V30 29 O 0.686 0.2745 -3.7551 0
M  V30 30 C -1.4902 -2.2152 0.4032 0 CFG=2
M  V30 31 O -2.6708 -2.5987 -0.3048 0
M  V30 32 C -3.7947 -2.869 0.5457 0 CFG=2
M  V30 33 O -3.7018 -4.2003 1.0308 0
M  V30 34 C -5.0419 -2.6543 -0.3255 0 CFG=2
M  V30 35 C -4.832 -4.6291 1.8054 0 CFG=2
M  V30 36 O -5.1578 -1.2663 -0.7062 0
M  V30 37 C -6.3075 -3.0472 0.4345 0 CFG=1
M  V30 38 C -6.1747 -4.4361 1.0644 0 CFG=1
M  V30 39 C -4.8016 -3.9951 3.195 0
M  V30 40 O -6.5947 -2.0607 1.4345 0
M  V30 41 O -6.2651 -5.4237 0.026 0
M  V30 42 H 4.1289 5.0036 1.943 0
M  V30 43 H 7.481 3.3681 0.3704 0
M  V30 44 H 6.5523 3.7924 -1.0956 0
M  V30 45 H 5.6114 1.6293 0.6369 0
M  V30 46 H 4.454 1.049 2.4796 0
M  V30 47 H 4.2695 2.7425 2.8745 0
M  V30 48 H 3.8042 -0.0799 0.3214 0
M  V30 49 H 4.6161 0.228 -1.1753 0
M  V30 50 H 3.0788 2.5623 -2.372 0
M  V30 51 H 4.8239 2.4549 -2.1405 0
M  V30 52 H 3.9234 3.8466 -1.5296 0
M  V30 53 H 2.0108 2.4607 2.5492 0
M  V30 54 H 2.281 0.8249 1.9365 0
M  V30 55 H 2.0284 4.1551 -0.4113 0
M  V30 56 H 0.9745 2.3854 -1.2457 0
M  V30 57 H 2.524 0.3617 -2.3891 0
M  V30 58 H 1.154 -0.2582 0.2551 0
M  V30 59 H -0.2455 3.2136 0.7022 0
M  V30 60 H -0.0932 1.6719 1.5184 0
M  V30 61 H 2.8746 -1.8121 -0.6002 0
M  V30 62 H -2.3041 1.8641 0.542 0
M  V30 63 H -1.6618 2.3097 -1.0051 0
M  V30 64 H 0.6564 -2.0003 -2.3206 0
M  V30 65 H -1.295 0.3309 -3.3341 0
M  V30 66 H -0.3566 1.6607 -2.7148 0
M  V30 67 H -2.8216 0.6684 -1.9062 0
M  V30 68 H -2.4266 -0.4722 1.2649 0
M  V30 69 H -0.6767 -0.4936 1.393 0
M  V30 70 H -2.1064 -2.1371 -2.0445 0
M  V30 71 H -0.3766 -3.6176 -0.7818 0
M  V30 72 H 0.6308 -2.4646 0.0999 0
M  V30 73 H 0.5284 -0.6388 -4.0643 0
M  V30 74 H -1.4176 -2.792 1.3336 0
M  V30 75 H -3.7963 -2.1579 1.3784 0
M  V30 76 H -4.9596 -3.2442 -1.2461 0
M  V30 77 H -4.6816 -5.7068 1.9455 0
M  V30 78 H -4.2503 -0.989 -0.9751 0
M  V30 79 H -7.1551 -3.0286 -0.261 0
M  V30 80 H -6.9994 -4.6249 1.7617 0
M  V30 81 H -3.8375 -4.1922 3.6763 0
M  V30 82 H -4.9152 -2.9087 3.1656 0
M  V30 83 H -5.5946 -4.4043 3.8285 0
M  V30 84 H -6.5007 -1.2042 0.9655 0
M  V30 85 H -7.1796 -5.4171 -0.3071 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 5 6
M  V30 42 1 10 13
M  V30 43 1 16 17
M  V30 44 1 21 22
M  V30 45 1 28 30
M  V30 46 1 37 38
M  V30 47 1 4 42
M  V30 48 1 5 43
M  V30 49 1 5 44
M  V30 50 1 7 45
M  V30 51 1 9 46
M  V30 52 1 9 47
M  V30 53 1 11 48
M  V30 54 1 11 49
M  V30 55 1 12 50
M  V30 56 1 12 51
M  V30 57 1 12 52
M  V30 58 1 13 53
M  V30 59 1 13 54
M  V30 60 1 14 55
M  V30 61 1 15 56
M  V30 62 1 16 57
M  V30 63 1 17 58
M  V30 64 1 18 59
M  V30 65 1 18 60
M  V30 66 1 19 61
M  V30 67 1 21 62
M  V30 68 1 21 63
M  V30 69 1 23 64
M  V30 70 1 24 65
M  V30 71 1 24 66
M  V30 72 1 25 67
M  V30 73 1 26 68
M  V30 74 1 26 69
M  V30 75 1 27 70
M  V30 76 1 28 71
M  V30 77 1 28 72
M  V30 78 1 29 73
M  V30 79 1 30 74
M  V30 80 1 32 75
M  V30 81 1 34 76
M  V30 82 1 35 77
M  V30 83 1 36 78
M  V30 84 1 37 79
M  V30 85 1 38 80
M  V30 86 1 39 81
M  V30 87 1 39 82
M  V30 88 1 39 83
M  V30 89 1 40 84
M  V30 90 1 41 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 7 8 10 15 16 17 20 22 23 30 32 34 35 37 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01092

>  <SMILES>
[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

$$$$
DB01319
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.5927 0.4022 -0.5631 0
M  V30 2 O 4.6547 1.7973 -0.1787 0
M  V30 3 O 5.6397 -0.1941 -1.3648 0
M  V30 4 N 3.0983 0.1288 -1.315 0
M  V30 5 C 4.4527 -0.5597 0.9221 0
M  V30 6 C 1.9048 0.8732 -0.8212 0
M  V30 7 C 2.9096 -1.1128 -2.0951 0
M  V30 8 C 4.1423 0.0668 2.1297 0
M  V30 9 C 4.6605 -1.9384 0.8691 0
M  V30 10 C 0.7388 0.0145 -0.2852 0 CFG=1
M  V30 11 C 2.2317 -0.8282 -3.4465 0
M  V30 12 C 3.9875 -0.7055 3.281 0
M  V30 13 C 4.4984 -2.7004 2.0262 0
M  V30 14 O 1.097 -0.5599 0.9733 0
M  V30 15 C -0.5294 0.9032 -0.119 0 CFG=1
M  V30 16 C 3.1193 0.0328 -4.3483 0
M  V30 17 C 1.8973 -2.1458 -4.1481 0
M  V30 18 C 4.1724 -2.0912 3.2413 0
M  V30 19 P 0.6861 -2.0733 1.2864 0
M  V30 20 N -1.7229 0.062 -0.1282 0
M  V30 21 C -0.4917 1.7659 1.1643 0
M  V30 22 N 3.8088 -2.8703 4.3322 0
M  V30 23 O 1.3232 -3.1427 0.4729 0
M  V30 24 O -0.9125 -2.0951 1.2156 0
M  V30 25 O 0.8918 -2.2187 2.8594 0
M  V30 26 C -2.7922 0.2704 -0.9379 0
M  V30 27 C -1.5972 2.7963 1.2217 0
M  V30 28 O -2.859 1.1008 -1.8305 0
M  V30 29 O -3.7795 -0.594 -0.6004 0
M  V30 30 C -1.4589 4.025 0.5625 0
M  V30 31 C -2.7881 2.524 1.9096 0
M  V30 32 C -5.0119 -0.409 -1.3214 0 CFG=2
M  V30 33 C -2.4918 4.9635 0.5941 0
M  V30 34 C -3.8204 3.4623 1.9368 0
M  V30 35 C -5.7924 0.7901 -0.7923 0
M  V30 36 C -5.9311 -1.5551 -0.967 0
M  V30 37 C -3.6718 4.6819 1.2802 0
M  V30 38 O -6.6024 0.3218 0.306 0
M  V30 39 C -6.4965 -1.1054 0.3634 0
M  V30 40 H 2.2117 1.572 -0.0366 0
M  V30 41 H 1.5609 1.4884 -1.6617 0
M  V30 42 H 3.8708 -1.6012 -2.2885 0
M  V30 43 H 2.3299 -1.8315 -1.5123 0
M  V30 44 H 3.99 1.1427 2.1787 0
M  V30 45 H 4.9177 -2.4284 -0.0668 0
M  V30 46 H 0.5056 -0.7835 -0.9978 0
M  V30 47 H 1.2897 -0.2908 -3.2854 0
M  V30 48 H 3.6952 -0.2154 4.2071 0
M  V30 49 H 4.6071 -3.7807 1.9623 0
M  V30 50 H -0.6008 1.564 -0.9919 0
M  V30 51 H 4.0822 -0.453 -4.539 0
M  V30 52 H 3.3162 1.0096 -3.8949 0
M  V30 53 H 2.6337 0.2101 -5.3139 0
M  V30 54 H 2.8012 -2.7303 -4.3501 0
M  V30 55 H 1.2294 -2.7555 -3.5302 0
M  V30 56 H 1.3926 -1.9612 -5.1023 0
M  V30 57 H -1.7995 -0.6966 0.5464 0
M  V30 58 H 0.4656 2.2946 1.2431 0
M  V30 59 H -0.5558 1.1278 2.0558 0
M  V30 60 H 4.1211 -3.836 4.3515 0
M  V30 61 H 3.7528 -2.421 5.2411 0
M  V30 62 H -1.2319 -2.9997 1.3987 0
M  V30 63 H 1.8135 -2.4407 3.1041 0
M  V30 64 H -0.5494 4.2594 0.0149 0
M  V30 65 H -2.9257 1.5725 2.4181 0
M  V30 66 H -4.8104 -0.3596 -2.3969 0
M  V30 67 H -2.3784 5.9127 0.0772 0
M  V30 68 H -4.7445 3.2369 2.463 0
M  V30 69 H -6.4802 1.174 -1.5527 0
M  V30 70 H -5.1641 1.6085 -0.4324 0
M  V30 71 H -5.4324 -2.5253 -0.8907 0
M  V30 72 H -6.7391 -1.6252 -1.7046 0
M  V30 73 H -4.478 5.4103 1.2981 0
M  V30 74 H -5.8246 -1.3603 1.1901 0
M  V30 75 H -7.4791 -1.5392 0.5691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 13 18
M  V30 40 1 34 37
M  V30 41 1 38 39
M  V30 42 1 6 40
M  V30 43 1 6 41
M  V30 44 1 7 42
M  V30 45 1 7 43
M  V30 46 1 8 44
M  V30 47 1 9 45
M  V30 48 1 10 46
M  V30 49 1 11 47
M  V30 50 1 12 48
M  V30 51 1 13 49
M  V30 52 1 15 50
M  V30 53 1 16 51
M  V30 54 1 16 52
M  V30 55 1 16 53
M  V30 56 1 17 54
M  V30 57 1 17 55
M  V30 58 1 17 56
M  V30 59 1 20 57
M  V30 60 1 21 58
M  V30 61 1 21 59
M  V30 62 1 22 60
M  V30 63 1 22 61
M  V30 64 1 24 62
M  V30 65 1 25 63
M  V30 66 1 30 64
M  V30 67 1 31 65
M  V30 68 1 32 66
M  V30 69 1 33 67
M  V30 70 1 34 68
M  V30 71 1 35 69
M  V30 72 1 35 70
M  V30 73 1 36 71
M  V30 74 1 36 72
M  V30 75 1 37 73
M  V30 76 1 39 74
M  V30 77 1 39 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 15 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01319

>  <SMILES>
CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1

$$$$
DB01419
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.135 -2.4335 10.0874 0
M  V30 2 C 0.8325 -3.3924 9.17 0
M  V30 3 F 0.2002 -4.3838 9.8571 0
M  V30 4 F 2.0252 -3.9194 8.7742 0
M  V30 5 C 0.0149 -2.8523 8.0254 0
M  V30 6 C -1.3779 -2.7262 8.1484 0
M  V30 7 C 0.6208 -2.4294 6.8417 0
M  V30 8 C -2.172 -2.2147 7.1312 0
M  V30 9 C -0.1575 -1.9135 5.8045 0
M  V30 10 N -3.4914 -2.1308 7.3518 0
M  V30 11 C -1.5645 -1.8039 5.9233 0
M  V30 12 C -4.2655 -1.6302 6.3702 0
M  V30 13 C -2.4103 -1.2897 4.9028 0
M  V30 14 C -3.7803 -1.2 5.1523 0
M  V30 15 N -1.8696 -0.8553 3.6721 0
M  V30 16 C -2.2513 0.154 2.7601 0
M  V30 17 C -1.8751 0.0876 1.3967 0
M  V30 18 C -3.0359 1.2443 3.1718 0
M  V30 19 C -1.0097 -1.0291 0.9197 0
M  V30 20 C -2.2898 1.0865 0.4955 0
M  V30 21 C -3.4457 2.2309 2.2704 0
M  V30 22 O -0.3441 -1.7363 1.6636 0
M  V30 23 O -1.0843 -1.1486 -0.4261 0
M  V30 24 C -3.0765 2.1506 0.9327 0
M  V30 25 C -0.2455 -2.1684 -0.9881 0
M  V30 26 C -0.2559 -2.0466 -2.5212 0
M  V30 27 N 0.2023 -0.7408 -3.042 0
M  V30 28 C 1.6383 -0.5037 -2.7727 0
M  V30 29 C -0.0167 -0.6764 -4.5061 0
M  V30 30 C 2.1593 0.8311 -3.3573 0
M  V30 31 C 0.4439 0.6586 -5.133 0
M  V30 32 N 1.8472 0.9463 -4.7945 0
M  V30 33 C 2.5868 1.8468 -5.553 0
M  V30 34 C 1.9873 2.8046 -6.3851 0
M  V30 35 C 3.9898 1.8172 -5.5319 0
M  V30 36 C 2.7441 3.7064 -7.1594 0
M  V30 37 C 4.7609 2.7071 -6.2861 0
M  V30 38 C 4.1402 3.6536 -7.0935 0
M  V30 39 C 2.0507 4.7376 -8.0117 0
M  V30 40 F 0.877 4.2915 -8.5423 0
M  V30 41 F 1.7386 5.8641 -7.3126 0
M  V30 42 F 2.8003 5.1524 -9.0717 0
M  V30 43 H -1.8656 -3.0373 9.0726 0
M  V30 44 H 1.7008 -2.4966 6.7176 0
M  V30 45 H 0.3499 -1.585 4.8999 0
M  V30 46 H -5.3277 -1.5886 6.5943 0
M  V30 47 H -4.4717 -0.8376 4.4005 0
M  V30 48 H -1.1042 -1.442 3.3271 0
M  V30 49 H -3.3142 1.3567 4.217 0
M  V30 50 H -1.9961 1.05 -0.5517 0
M  V30 51 H -4.0468 3.067 2.6204 0
M  V30 52 H -3.3909 2.9203 0.2319 0
M  V30 53 H -0.6525 -3.1467 -0.7065 0
M  V30 54 H 0.7742 -2.0893 -0.5957 0
M  V30 55 H 0.3346 -2.8652 -2.9512 0
M  V30 56 H -1.2959 -2.1898 -2.8425 0
M  V30 57 H 1.8176 -0.473 -1.6927 0
M  V30 58 H 2.2386 -1.3268 -3.183 0
M  V30 59 H 0.5129 -1.5013 -5.002 0
M  V30 60 H -1.0852 -0.7979 -4.7222 0
M  V30 61 H 1.695 1.6711 -2.8242 0
M  V30 62 H 3.2354 0.8793 -3.16 0
M  V30 63 H 0.318 0.5739 -6.2195 0
M  V30 64 H -0.1983 1.4735 -4.7756 0
M  V30 65 H 0.9028 2.8815 -6.4303 0
M  V30 66 H 4.5089 1.0672 -4.9405 0
M  V30 67 H 5.8457 2.6511 -6.2445 0
M  V30 68 H 4.7476 4.3445 -7.6755 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 9 11
M  V30 43 1 13 14
M  V30 44 1 21 24
M  V30 45 1 31 32
M  V30 46 1 37 38
M  V30 47 1 6 43
M  V30 48 1 7 44
M  V30 49 1 9 45
M  V30 50 1 12 46
M  V30 51 1 14 47
M  V30 52 1 15 48
M  V30 53 1 18 49
M  V30 54 1 20 50
M  V30 55 1 21 51
M  V30 56 1 24 52
M  V30 57 1 25 53
M  V30 58 1 25 54
M  V30 59 1 26 55
M  V30 60 1 26 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 29 59
M  V30 64 1 29 60
M  V30 65 1 30 61
M  V30 66 1 30 62
M  V30 67 1 31 63
M  V30 68 1 31 64
M  V30 69 1 34 65
M  V30 70 1 35 66
M  V30 71 1 37 67
M  V30 72 1 38 68
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01419

>  <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1

$$$$
DB00932
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.6473 -6.3254 -0.6473 0
M  V30 2 O 0.3423 -7.3727 -0.799 0
M  V30 3 O -2.05 -6.5894 -0.9055 0
M  V30 4 N -0.4685 -5.6892 0.93 0
M  V30 5 C -0.1399 -4.9527 -1.6779 0
M  V30 6 C -1.3025 -4.5826 1.2904 0
M  V30 7 N 1.0421 -4.3919 -1.298 0
M  V30 8 C -0.9539 -4.4875 -2.6965 0
M  V30 9 C -0.7265 -3.3294 1.5317 0
M  V30 10 C -2.678 -4.7532 1.4233 0
M  V30 11 C 1.4237 -3.2966 -1.9928 0
M  V30 12 C -0.5224 -3.359 -3.3866 0
M  V30 13 C -1.5183 -2.2317 1.9138 0
M  V30 14 C -3.4823 -3.6724 1.7742 0
M  V30 15 C 0.6846 -2.738 -3.0296 0
M  V30 16 C -2.9085 -2.423 2.0141 0
M  V30 17 C -0.9329 -0.8506 2.2168 0 CFG=2
M  V30 18 C 1.1717 -1.5132 -3.7428 0
M  V30 19 C -0.9708 0.0714 0.9963 0
M  V30 20 C 0.4356 -0.8439 2.9496 0
M  V30 21 F 2.2392 -0.9101 -3.154 0
M  V30 22 F 1.56 -1.7874 -5.02 0
M  V30 23 F 0.2075 -0.5564 -3.8517 0
M  V30 24 C 0.1008 -0.1151 -0.0217 0
M  V30 25 C -1.8962 1.0286 0.7723 0
M  V30 26 C 0.3643 -1.4552 4.3465 0
M  V30 27 O 0.8482 -1.085 -0.0054 0
M  V30 28 O 0.2541 0.8238 -0.9827 0
M  V30 29 O -2.9548 1.3235 1.6054 0
M  V30 30 C -1.8662 1.9059 -0.441 0
M  V30 31 C -0.454 2.0846 -1.0092 0 CFG=1
M  V30 32 C 0.3887 3.1771 -0.2954 0
M  V30 33 C -0.605 2.4548 -2.5165 0
M  V30 34 C 0.5548 3.0545 1.2225 0
M  V30 35 C 0.7122 2.642 -3.2815 0
M  V30 36 C 1.4209 4.1631 1.7735 0
M  V30 37 C 0.4647 2.8174 -4.7731 0
M  V30 38 C 2.8135 4.0151 1.827 0
M  V30 39 C 0.8461 5.3634 2.2127 0
M  V30 40 C 3.615 5.0454 2.3208 0
M  V30 41 C 1.6498 6.3923 2.7064 0
M  V30 42 C 3.0332 6.2329 2.7612 0
M  V30 43 H 0.531 -5.5322 1.0787 0
M  V30 44 H -1.8947 -4.9712 -2.9374 0
M  V30 45 H 0.3481 -3.2113 1.415 0
M  V30 46 H -3.1334 -5.7273 1.2622 0
M  V30 47 H 2.3621 -2.8526 -1.6635 0
M  V30 48 H -1.1308 -2.953 -4.1933 0
M  V30 49 H -4.557 -3.808 1.8691 0
M  V30 50 H -3.5655 -1.6026 2.2928 0
M  V30 51 H -1.6033 -0.4212 2.9729 0
M  V30 52 H 0.7804 0.1925 3.0564 0
M  V30 53 H 1.2109 -1.3714 2.3859 0
M  V30 54 H 1.3391 -1.3774 4.8388 0
M  V30 55 H 0.0922 -2.514 4.3112 0
M  V30 56 H -0.3684 -0.9307 4.9681 0
M  V30 57 H -3.0054 0.7123 2.3556 0
M  V30 58 H -2.5268 1.4331 -1.1802 0
M  V30 59 H -2.3 2.8895 -0.2202 0
M  V30 60 H 1.3994 3.1722 -0.7236 0
M  V30 61 H -0.0448 4.1608 -0.5215 0
M  V30 62 H -1.2067 3.368 -2.6128 0
M  V30 63 H -1.1625 1.6507 -3.0162 0
M  V30 64 H -0.4159 3.0937 1.7278 0
M  V30 65 H 1.014 2.096 1.4845 0
M  V30 66 H 1.2412 3.5282 -2.9154 0
M  V30 67 H 1.3705 1.7801 -3.1295 0
M  V30 68 H 1.4132 2.9624 -5.2996 0
M  V30 69 H -0.0262 1.9352 -5.1963 0
M  V30 70 H -0.1681 3.6896 -4.9656 0
M  V30 71 H 3.2828 3.0963 1.482 0
M  V30 72 H -0.2314 5.5048 2.1732 0
M  V30 73 H 4.6941 4.922 2.36 0
M  V30 74 H 1.1965 7.3196 3.0472 0
M  V30 75 H 3.6583 7.0348 3.145 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 12 15
M  V30 43 1 14 16
M  V30 44 1 30 31
M  V30 45 1 41 42
M  V30 46 1 4 43
M  V30 47 1 8 44
M  V30 48 1 9 45
M  V30 49 1 10 46
M  V30 50 1 11 47
M  V30 51 1 12 48
M  V30 52 1 14 49
M  V30 53 1 16 50
M  V30 54 1 17 51
M  V30 55 1 20 52
M  V30 56 1 20 53
M  V30 57 1 26 54
M  V30 58 1 26 55
M  V30 59 1 26 56
M  V30 60 1 29 57
M  V30 61 1 30 58
M  V30 62 1 30 59
M  V30 63 1 32 60
M  V30 64 1 32 61
M  V30 65 1 33 62
M  V30 66 1 33 63
M  V30 67 1 34 64
M  V30 68 1 34 65
M  V30 69 1 35 66
M  V30 70 1 35 67
M  V30 71 1 37 68
M  V30 72 1 37 69
M  V30 73 1 37 70
M  V30 74 1 38 71
M  V30 75 1 39 72
M  V30 76 1 40 73
M  V30 77 1 41 74
M  V30 78 1 42 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00932

>  <SMILES>
[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O

$$$$
DB01338
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 105 110 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.278 0.8776 1.596 0
M  V30 2 C -7.0829 1.7029 0.7139 0
M  V30 3 O -5.9314 1.8737 0.0135 0
M  V30 4 C -8.1038 2.701 0.2581 0
M  V30 5 C -4.8256 0.9726 0.2789 0 CFG=2
M  V30 6 C -3.8309 1.6259 1.2799 0 CFG=1
M  V30 7 C -4.1786 0.6992 -1.0904 0
M  V30 8 N -4.4746 1.9886 2.5667 0
M  V30 9 C -2.512 0.8251 1.4385 0
M  V30 10 C -2.6421 0.7208 -1.0885 0 CFG=1
M  V30 11 C -3.7792 3.0379 3.3225 0
M  V30 12 C -4.8328 0.8618 3.4443 0
M  V30 13 C -2.0276 0.049 0.1702 0 CFG=1
M  V30 14 C -2.106 0.145 -2.407 0
M  V30 15 C -4.6517 3.5749 4.4843 0
M  V30 16 C -5.7753 1.3166 4.5799 0
M  V30 17 C -0.4559 0.125 0.0614 0 CFG=2
M  V30 18 C -2.4906 -1.4272 0.2955 0
M  V30 19 C -0.5853 0.2178 -2.4795 0
M  V30 20 N -5.1454 2.4542 5.4272 0 CHG=1
M  V30 21 C 0.0798 -0.4676 -1.2798 0 CFG=1
M  V30 22 C 0.2961 -0.4573 1.2875 0
M  V30 23 C -4.013 1.9299 6.2947 0
M  V30 24 C -6.2268 3.0233 6.3418 0
M  V30 25 C 1.6051 -0.3014 -1.3169 0 CFG=1
M  V30 26 C 1.8277 -0.3795 1.1551 0
M  V30 27 C 2.3191 -1.0165 -0.1548 0 CFG=2
M  V30 28 C 2.3738 -0.8026 -2.5326 0
M  V30 29 C 3.8073 -0.7263 -0.5041 0 CFG=2
M  V30 30 C 2.0747 -2.5487 -0.0977 0
M  V30 31 C 3.8584 -0.6571 -2.091 0 CFG=1
M  V30 32 O 4.6815 -1.7327 0.0331 0
M  V30 33 N 4.8241 -1.5422 -2.788 0
M  V30 34 C 5.1721 -1.493 1.2802 0
M  V30 35 C 4.5864 -1.637 -4.2434 0
M  V30 36 C 6.2184 -1.1029 -2.5449 0
M  V30 37 O 4.9814 -0.4791 1.9346 0
M  V30 38 C 5.9982 -2.6557 1.7366 0
M  V30 39 C 5.5785 -2.5854 -4.9584 0
M  V30 40 C 7.2648 -2.0401 -3.1882 0
M  V30 41 N 7.0486 -2.2 -4.7061 0 CHG=1
M  V30 42 C 7.4217 -0.9289 -5.4555 0
M  V30 43 C 7.9443 -3.3295 -5.2107 0
M  V30 44 H -7.7519 3.7135 0.4711 0
M  V30 45 H -8.2943 2.5756 -0.8106 0
M  V30 46 H -9.04 2.5347 0.7988 0
M  V30 47 H -5.2055 0.0234 0.6729 0
M  V30 48 H -3.5653 2.5848 0.81 0
M  V30 49 H -4.5441 -0.2712 -1.4516 0
M  V30 50 H -4.5341 1.4258 -1.8338 0
M  V30 51 H -2.5771 0.1152 2.2694 0
M  V30 52 H -1.7458 1.5512 1.742 0
M  V30 53 H -2.3409 1.7797 -1.0719 0
M  V30 54 H -3.5595 3.8881 2.6655 0
M  V30 55 H -2.8189 2.6748 3.7061 0
M  V30 56 H -5.3404 0.0686 2.8891 0
M  V30 57 H -3.9404 0.4012 3.8811 0
M  V30 58 H -2.4302 -0.8944 -2.535 0
M  V30 59 H -2.5263 0.705 -3.2517 0
M  V30 60 H -5.5457 4.0643 4.0784 0
M  V30 61 H -4.098 4.298 5.0934 0
M  V30 62 H -6.7116 1.7091 4.1661 0
M  V30 63 H -6.004 0.49 5.2615 0
M  V30 64 H -0.2024 1.1974 0.044 0
M  V30 65 H -2.0952 -1.8993 1.2003 0
M  V30 66 H -2.1742 -2.0376 -0.5541 0
M  V30 67 H -3.5781 -1.5159 0.3632 0
M  V30 68 H -0.2764 1.2699 -2.5281 0
M  V30 69 H -0.2562 -0.2516 -3.4135 0
M  V30 70 H -0.166 -1.5329 -1.337 0
M  V30 71 H 0.0085 0.083 2.1964 0
M  V30 72 H 0.0117 -1.5006 1.4518 0
M  V30 73 H -3.2161 1.5371 5.6608 0
M  V30 74 H -4.4082 1.1384 6.9383 0
M  V30 75 H -3.6324 2.757 6.9016 0
M  V30 76 H -7.048 3.3991 5.7243 0
M  V30 77 H -5.7892 3.8369 6.9279 0
M  V30 78 H -6.5799 2.2226 6.9985 0
M  V30 79 H 1.8074 0.7802 -1.2417 0
M  V30 80 H 2.1301 0.6748 1.1972 0
M  V30 81 H 2.2868 -0.8693 2.0215 0
M  V30 82 H 2.1693 -0.2023 -3.4255 0
M  V30 83 H 2.1078 -1.8408 -2.7583 0
M  V30 84 H 4.1116 0.266 -0.1433 0
M  V30 85 H 1.0142 -2.8109 -0.0683 0
M  V30 86 H 2.5108 -3.0715 -0.9549 0
M  V30 87 H 2.5289 -2.9794 0.8023 0
M  V30 88 H 4.125 0.3822 -2.34 0
M  V30 89 H 3.5889 -2.0453 -4.4375 0
M  V30 90 H 4.6193 -0.6423 -4.7042 0
M  V30 91 H 6.4373 -1.0766 -1.4738 0
M  V30 92 H 6.3649 -0.0791 -2.911 0
M  V30 93 H 5.383 -3.5587 1.764 0
M  V30 94 H 6.8504 -2.7901 1.0658 0
M  V30 95 H 6.3737 -2.4601 2.7451 0
M  V30 96 H 5.447 -3.6085 -4.5851 0
M  V30 97 H 5.417 -2.5804 -6.0421 0
M  V30 98 H 7.1918 -3.0408 -2.7451 0
M  V30 99 H 8.281 -1.6588 -3.0388 0
M  V30 100 H 6.7889 -0.1053 -5.1203 0
M  V30 101 H 8.4723 -0.7034 -5.2501 0
M  V30 102 H 7.2729 -1.1035 -6.5253 0
M  V30 103 H 7.6849 -4.2486 -4.677 0
M  V30 104 H 7.7731 -3.4517 -6.2843 0
M  V30 105 H 8.9856 -3.0569 -5.0149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 39 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 10 13
M  V30 44 1 16 20
M  V30 45 1 19 21
M  V30 46 1 26 27
M  V30 47 1 29 31
M  V30 48 1 40 41
M  V30 49 1 4 44
M  V30 50 1 4 45
M  V30 51 1 4 46
M  V30 52 1 5 47
M  V30 53 1 6 48
M  V30 54 1 7 49
M  V30 55 1 7 50
M  V30 56 1 9 51
M  V30 57 1 9 52
M  V30 58 1 10 53
M  V30 59 1 11 54
M  V30 60 1 11 55
M  V30 61 1 12 56
M  V30 62 1 12 57
M  V30 63 1 14 58
M  V30 64 1 14 59
M  V30 65 1 15 60
M  V30 66 1 15 61
M  V30 67 1 16 62
M  V30 68 1 16 63
M  V30 69 1 17 64
M  V30 70 1 18 65
M  V30 71 1 18 66
M  V30 72 1 18 67
M  V30 73 1 19 68
M  V30 74 1 19 69
M  V30 75 1 21 70
M  V30 76 1 22 71
M  V30 77 1 22 72
M  V30 78 1 23 73
M  V30 79 1 23 74
M  V30 80 1 23 75
M  V30 81 1 24 76
M  V30 82 1 24 77
M  V30 83 1 24 78
M  V30 84 1 25 79
M  V30 85 1 26 80
M  V30 86 1 26 81
M  V30 87 1 28 82
M  V30 88 1 28 83
M  V30 89 1 29 84
M  V30 90 1 30 85
M  V30 91 1 30 86
M  V30 92 1 30 87
M  V30 93 1 31 88
M  V30 94 1 35 89
M  V30 95 1 35 90
M  V30 96 1 36 91
M  V30 97 1 36 92
M  V30 98 1 38 93
M  V30 99 1 38 94
M  V30 100 1 38 95
M  V30 101 1 39 96
M  V30 102 1 39 97
M  V30 103 1 40 98
M  V30 104 1 40 99
M  V30 105 1 42 100
M  V30 106 1 42 101
M  V30 107 1 42 102
M  V30 108 1 43 103
M  V30 109 1 43 104
M  V30 110 1 43 105
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 6 10 13 17 21 25 27 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01338

>  <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

$$$$
DB00947
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 91 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -6.869 0.9675 -2.6625 0 CFG=1
M  V30 2 O -5.7778 1.7646 -3.3128 0
M  V30 3 C -8.1307 0.6309 -3.9331 0
M  V30 4 C -6.2866 -0.7546 -2.5205 0
M  V30 5 C -8.7872 1.9121 -4.4432 0
M  V30 6 C -5.1787 -0.8568 -1.4769 0
M  V30 7 C -9.6497 2.6189 -3.3889 0
M  V30 8 C -4.6824 -2.2979 -1.3427 0
M  V30 9 C -10.4087 3.8041 -3.9843 0
M  V30 10 C -3.6528 -2.4867 -0.225 0
M  V30 11 F -9.5189 4.6601 -4.5577 0
M  V30 12 F -11.2019 3.3465 -4.9953 0
M  V30 13 C -11.2526 4.5297 -2.934 0
M  V30 14 C -2.3374 -1.7467 -0.4772 0
M  V30 15 F -12.1629 3.6957 -2.37 0
M  V30 16 F -10.4888 5.0126 -1.9234 0
M  V30 17 F -11.9367 5.574 -3.4563 0
M  V30 18 C -1.3048 -2.0681 0.6055 0
M  V30 19 C 0.0065 -1.3192 0.3626 0
M  V30 20 C 1.0422 -1.6447 1.4421 0
M  V30 21 C 2.3508 -0.8814 1.2006 0
M  V30 22 C 3.4775 -1.2751 2.1847 0 CFG=1
M  V30 23 C 4.8716 -0.7209 1.8057 0 CFG=2
M  V30 24 C 3.1934 -0.8328 3.6321 0
M  V30 25 C 4.8774 0.8385 1.7852 0 CFG=1
M  V30 26 C 5.42 -1.2248 0.4681 0 CFG=1
M  V30 27 C 3.4403 0.6352 3.891 0
M  V30 28 C 4.2617 1.4221 3.0546 0
M  V30 29 C 6.2949 1.3797 1.4489 0
M  V30 30 C 6.8804 -0.7831 0.2339 0 CFG=2
M  V30 31 C 5.4527 -2.724 0.1899 0
M  V30 32 C 2.8634 1.2045 5.0396 0
M  V30 33 C 4.4234 2.7842 3.3709 0
M  V30 34 C 6.9108 0.7499 0.1837 0
M  V30 35 C 7.1357 -1.4834 -1.1157 0 CFG=2
M  V30 36 C 7.894 -1.2806 1.2957 0
M  V30 37 C 6.4804 -2.868 -0.9472 0
M  V30 38 C 3.0633 2.5446 5.3381 0
M  V30 39 C 3.8349 3.343 4.5086 0
M  V30 40 O 8.5051 -1.6101 -1.4445 0
M  V30 41 O 2.4734 3.0433 6.4612 0
M  V30 42 H -7.6385 0.1198 -4.7669 0
M  V30 43 H -8.8776 -0.0447 -3.5045 0
M  V30 44 H -5.926 -1.0791 -3.5018 0
M  V30 45 H -7.1416 -1.3753 -2.2341 0
M  V30 46 H -8.024 2.6048 -4.8183 0
M  V30 47 H -9.4194 1.6467 -5.2995 0
M  V30 48 H -4.3487 -0.1998 -1.761 0
M  V30 49 H -5.5477 -0.5025 -0.5062 0
M  V30 50 H -10.3658 1.9008 -2.9726 0
M  V30 51 H -9.0128 2.9743 -2.5715 0
M  V30 52 H -4.2554 -2.6323 -2.2959 0
M  V30 53 H -5.5372 -2.9528 -1.1327 0
M  V30 54 H -3.4473 -3.56 -0.1288 0
M  V30 55 H -4.0833 -2.1614 0.7299 0
M  V30 56 H -2.5122 -0.6652 -0.4944 0
M  V30 57 H -1.9389 -2.0284 -1.4592 0
M  V30 58 H -1.1133 -3.1478 0.6222 0
M  V30 59 H -1.7069 -1.7954 1.5889 0
M  V30 60 H -0.1839 -0.2391 0.3508 0
M  V30 61 H 0.4053 -1.5884 -0.6228 0
M  V30 62 H 1.24 -2.7232 1.4448 0
M  V30 63 H 0.6262 -1.3862 2.4214 0
M  V30 64 H 2.1459 0.1938 1.2535 0
M  V30 65 H 2.674 -1.0903 0.1753 0
M  V30 66 H 3.5347 -2.3718 2.1905 0
M  V30 67 H 5.5513 -1.0568 2.6006 0
M  V30 68 H 3.8563 -1.3934 4.3055 0
M  V30 69 H 2.1705 -1.0958 3.9202 0
M  V30 70 H 4.2227 1.1699 0.966 0
M  V30 71 H 4.8024 -0.7785 -0.3275 0
M  V30 72 H 6.9616 1.2272 2.3062 0
M  V30 73 H 6.26 2.4624 1.2824 0
M  V30 74 H 5.7762 -3.2895 1.0707 0
M  V30 75 H 4.4719 -3.1079 -0.1084 0
M  V30 76 H 2.25 0.6011 5.7045 0
M  V30 77 H 5.0043 3.4408 2.7292 0
M  V30 78 H 6.3467 1.1061 -0.688 0
M  V30 79 H 7.9372 1.1134 0.0546 0
M  V30 80 H 6.6394 -0.9491 -1.9357 0
M  V30 81 H 7.9277 -2.3723 1.3629 0
M  V30 82 H 7.6758 -0.9063 2.2993 0
M  V30 83 H 8.9072 -0.9423 1.0491 0
M  V30 84 H 5.9889 -3.1664 -1.8801 0
M  V30 85 H 7.2144 -3.6468 -0.7117 0
M  V30 86 H 3.9881 4.3959 4.7219 0
M  V30 87 H 8.8776 -0.7135 -1.4958 0
M  V30 88 H 2.7009 3.9843 6.536 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 32 38
M  V30 38 2 33 39
M  V30 39 1 35 40
M  V30 40 1 38 41
M  V30 41 2 27 28
M  V30 42 1 30 34
M  V30 43 1 35 37
M  V30 44 1 38 39
M  V30 45 1 3 42
M  V30 46 1 3 43
M  V30 47 1 4 44
M  V30 48 1 4 45
M  V30 49 1 5 46
M  V30 50 1 5 47
M  V30 51 1 6 48
M  V30 52 1 6 49
M  V30 53 1 7 50
M  V30 54 1 7 51
M  V30 55 1 8 52
M  V30 56 1 8 53
M  V30 57 1 10 54
M  V30 58 1 10 55
M  V30 59 1 14 56
M  V30 60 1 14 57
M  V30 61 1 18 58
M  V30 62 1 18 59
M  V30 63 1 19 60
M  V30 64 1 19 61
M  V30 65 1 20 62
M  V30 66 1 20 63
M  V30 67 1 21 64
M  V30 68 1 21 65
M  V30 69 1 22 66
M  V30 70 1 23 67
M  V30 71 1 24 68
M  V30 72 1 24 69
M  V30 73 1 25 70
M  V30 74 1 26 71
M  V30 75 1 29 72
M  V30 76 1 29 73
M  V30 77 1 31 74
M  V30 78 1 31 75
M  V30 79 1 32 76
M  V30 80 1 33 77
M  V30 81 1 34 78
M  V30 82 1 34 79
M  V30 83 1 35 80
M  V30 84 1 36 81
M  V30 85 1 36 82
M  V30 86 1 36 83
M  V30 87 1 37 84
M  V30 88 1 37 85
M  V30 89 1 39 86
M  V30 90 1 40 87
M  V30 91 1 41 88
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 1 22 23 25 26 30 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB00947

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]

$$$$
DB01678
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.652 -4.3425 -2.9739 0
M  V30 2 O 1.7483 -4.7974 -4.0697 0
M  V30 3 O 3.3378 -2.8888 -3.16 0
M  V30 4 O 1.9677 -4.3401 -1.5287 0
M  V30 5 O 3.8857 -5.3342 -2.7469 0
M  V30 6 C 2.5196 -1.8044 -2.9971 0
M  V30 7 C 1.6347 -1.3884 -3.9919 0
M  V30 8 C 2.4778 -1.2442 -1.7204 0
M  V30 9 C 0.5884 -0.5291 -3.6524 0
M  V30 10 C 1.7301 -1.8981 -5.3748 0
M  V30 11 C 1.4277 -0.3993 -1.3806 0
M  V30 12 C 0.4347 -0.1046 -2.3243 0
M  V30 13 O 0.9287 -1.562 -6.24 0
M  V30 14 C -0.8832 0.4716 -1.8691 0
M  V30 15 C -1.743 -0.6116 -1.1751 0 CFG=2
M  V30 16 N -2.1675 -1.6818 -2.0818 0
M  V30 17 C -3.0058 0.0554 -0.6061 0
M  V30 18 C -1.4831 -2.8613 -2.2601 0
M  V30 19 O -4.0935 0.0024 -1.1754 0
M  V30 20 N -2.7975 0.7354 0.5699 0
M  V30 21 O -0.4386 -3.1611 -1.6826 0
M  V30 22 C -2.1132 -3.7689 -3.282 0
M  V30 23 C -3.8391 1.5044 1.2486 0 CFG=2
M  V30 24 C -3.1682 2.4102 2.2949 0
M  V30 25 C -4.9981 0.6849 1.8147 0
M  V30 26 O -3.2245 3.6362 2.1644 0
M  V30 27 N -2.4452 1.8129 3.3232 0
M  V30 28 C -4.6121 -0.5247 2.6562 0
M  V30 29 C -2.4537 0.3854 3.6463 0
M  V30 30 C -1.4479 2.6421 4.0019 0
M  V30 31 C -3.8435 -0.1731 3.9221 0
M  V30 32 C -0.1185 2.5607 3.2807 0
M  V30 33 C 0.1687 3.4403 2.2295 0
M  V30 34 C 0.8184 1.5726 3.6009 0
M  V30 35 C 1.3698 3.338 1.5198 0
M  V30 36 C 2.0159 1.4693 2.8833 0
M  V30 37 C 2.317 2.3495 1.8297 0
M  V30 38 C 3.5808 2.2352 1.075 0
M  V30 39 C 3.6002 2.3007 -0.3293 0
M  V30 40 C 4.8089 2.0515 1.7342 0
M  V30 41 C 4.7935 2.1727 -1.0461 0
M  V30 42 C 6.0044 1.9271 1.0199 0
M  V30 43 C 5.9953 1.9848 -0.3704 0
M  V30 44 H 1.0734 -3.913 -1.5473 0
M  V30 45 H 3.5931 -6.2598 -2.8173 0
M  V30 46 H 3.1897 -1.5554 -0.9591 0
M  V30 47 H -0.164 -0.2789 -4.3991 0
M  V30 48 H 2.5633 -2.5827 -5.6029 0
M  V30 49 H 1.3368 -0.061 -0.3503 0
M  V30 50 H -0.6853 1.3088 -1.1874 0
M  V30 51 H -1.4245 0.8999 -2.7229 0
M  V30 52 H -1.1935 -1.0705 -0.3435 0
M  V30 53 H -3.0535 -1.5364 -2.5591 0
M  V30 54 H -1.8514 0.8305 0.924 0
M  V30 55 H -3.2043 -3.7275 -3.2188 0
M  V30 56 H -1.7934 -4.7989 -3.1015 0
M  V30 57 H -1.7952 -3.4596 -4.2813 0
M  V30 58 H -4.2602 2.1776 0.4892 0
M  V30 59 H -5.6476 1.341 2.4087 0
M  V30 60 H -5.6139 0.3224 0.9821 0
M  V30 61 H -5.5335 -1.0444 2.948 0
M  V30 62 H -4.0383 -1.2399 2.055 0
M  V30 63 H -1.8656 0.2446 4.561 0
M  V30 64 H -1.9391 -0.1723 2.8584 0
M  V30 65 H -1.7769 3.6875 4.0397 0
M  V30 66 H -1.3491 2.3195 5.0452 0
M  V30 67 H -4.4239 0.5215 4.5412 0
M  V30 68 H -3.7303 -1.0965 4.504 0
M  V30 69 H -0.5446 4.2171 1.9548 0
M  V30 70 H 0.6263 0.8699 4.4084 0
M  V30 71 H 1.5652 4.0549 0.7241 0
M  V30 72 H 2.716 0.6797 3.1511 0
M  V30 73 H 2.676 2.4374 -0.887 0
M  V30 74 H 4.848 2.017 2.8212 0
M  V30 75 H 4.7805 2.2173 -2.1322 0
M  V30 76 H 6.9419 1.7881 1.552 0
M  V30 77 H 6.9237 1.8863 -0.9268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 11 12
M  V30 44 1 29 31
M  V30 45 1 36 37
M  V30 46 1 42 43
M  V30 47 1 4 44
M  V30 48 1 5 45
M  V30 49 1 8 46
M  V30 50 1 9 47
M  V30 51 1 10 48
M  V30 52 1 11 49
M  V30 53 1 14 50
M  V30 54 1 14 51
M  V30 55 1 15 52
M  V30 56 1 16 53
M  V30 57 1 20 54
M  V30 58 1 22 55
M  V30 59 1 22 56
M  V30 60 1 22 57
M  V30 61 1 23 58
M  V30 62 1 25 59
M  V30 63 1 25 60
M  V30 64 1 28 61
M  V30 65 1 28 62
M  V30 66 1 29 63
M  V30 67 1 29 64
M  V30 68 1 30 65
M  V30 69 1 30 66
M  V30 70 1 31 67
M  V30 71 1 31 68
M  V30 72 1 33 69
M  V30 73 1 34 70
M  V30 74 1 35 71
M  V30 75 1 36 72
M  V30 76 1 39 73
M  V30 77 1 40 74
M  V30 78 1 41 75
M  V30 79 1 42 76
M  V30 80 1 43 77
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01678

>  <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

$$$$
DB01199
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 92 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.5311 -0.5611 2.0051 0
M  V30 2 C -2.7935 -1.5852 1.4492 0
M  V30 3 C -3.3899 0.6816 1.415 0
M  V30 4 C -2.977 -2.0281 0.138 0
M  V30 5 C -1.8181 -2.1785 2.2562 0
M  V30 6 C -4.5278 1.4791 1.3212 0
M  V30 7 C -2.1687 1.1638 0.9247 0
M  V30 8 O -3.9154 -1.4903 -0.7029 0
M  V30 9 C -2.1239 -2.9914 -0.3913 0
M  V30 10 C -0.9127 -3.1202 1.7291 0
M  V30 11 O -5.7298 1.0657 1.8192 0
M  V30 12 C -4.4711 2.7212 0.7028 0
M  V30 13 C -2.1031 2.384 0.2304 0
M  V30 14 C -5.2108 -2.0153 -0.3977 0
M  V30 15 C -1.0981 -3.5404 0.3952 0
M  V30 16 C 0.2327 -3.7011 2.5897 0 CFG=1
M  V30 17 C -3.266 3.1701 0.1555 0
M  V30 18 C -0.8241 2.8919 -0.4158 0
M  V30 19 C -0.1674 -4.5485 -0.2231 0
M  V30 20 N 1.2612 -4.4248 1.7752 0
M  V30 21 C 0.8683 -2.635 3.55 0
M  V30 22 C 0.1537 1.8369 -1.0357 0 CFG=1
M  V30 23 C 0.6001 -5.3411 0.83 0
M  V30 24 C 2.1805 -5.2066 2.6138 0
M  V30 25 C 1.2383 -1.2936 2.9478 0
M  V30 26 N -0.3545 1.2254 -2.4092 0 CHG=1
M  V30 27 C 1.5684 2.4198 -1.1555 0
M  V30 28 C 0.7194 -0.1211 3.5155 0
M  V30 29 C 2.0925 -1.1864 1.8431 0
M  V30 30 C -0.0868 2.2141 -3.5379 0
M  V30 31 C 0.369 -0.1125 -2.6375 0
M  V30 32 C -1.8475 0.8917 -2.418 0
M  V30 33 C 2.3555 2.6439 -0.005 0
M  V30 34 C 2.1287 2.7565 -2.4084 0
M  V30 35 C 0.976 1.1183 2.9361 0
M  V30 36 C 2.3623 0.0603 1.2681 0
M  V30 37 C 1.3966 2.5134 -3.7031 0
M  V30 38 O 1.8476 2.4742 1.2607 0
M  V30 39 C 3.6399 3.1882 -0.1078 0
M  V30 40 C 3.4379 3.2826 -2.4922 0
M  V30 41 C 1.7651 1.2082 1.7897 0
M  V30 42 O 4.3645 3.4206 1.0327 0
M  V30 43 C 4.1966 3.5032 -1.3463 0
M  V30 44 O 5.4656 4.0143 -1.2988 0
M  V30 45 C 6.0656 4.3841 -2.5356 0
M  V30 46 H -1.743 -1.8503 3.2895 0
M  V30 47 H -1.2806 0.5575 1.0702 0
M  V30 48 H -2.2589 -3.3184 -1.4195 0
M  V30 49 H -5.5661 0.2329 2.2988 0
M  V30 50 H -5.3654 3.3368 0.6433 0
M  V30 51 H -5.2244 -3.1066 -0.4962 0
M  V30 52 H -5.9172 -1.6003 -1.1228 0
M  V30 53 H -5.5418 -1.7202 0.6029 0
M  V30 54 H -0.2518 -4.4499 3.2352 0
M  V30 55 H -3.2495 4.1452 -0.329 0
M  V30 56 H -0.315 3.4607 0.372 0
M  V30 57 H -1.0763 3.6337 -1.1839 0
M  V30 58 H 0.5362 -4.0148 -0.8745 0
M  V30 59 H -0.7363 -5.2489 -0.8463 0
M  V30 60 H 1.7489 -3.0248 4.0705 0
M  V30 61 H 0.1484 -2.4651 4.3635 0
M  V30 62 H 0.2122 0.9611 -0.3872 0
M  V30 63 H -0.0708 -6.0327 1.3579 0
M  V30 64 H 1.3437 -5.9528 0.3035 0
M  V30 65 H 2.8274 -4.5617 3.2141 0
M  V30 66 H 1.6495 -5.8962 3.2796 0
M  V30 67 H 2.8637 -5.7954 1.99 0
M  V30 68 H 0.0895 -0.1639 4.4021 0
M  V30 69 H 2.5511 -2.0773 1.4182 0
M  V30 70 H -0.6445 3.1292 -3.3094 0
M  V30 71 H -0.4943 1.7902 -4.4636 0
M  V30 72 H 0.0992 -0.4825 -3.6312 0
M  V30 73 H 0.0417 -0.8169 -1.8663 0
M  V30 74 H 1.4492 0.031 -2.5683 0
M  V30 75 H -2.4238 1.817 -2.3643 0
M  V30 76 H -2.0784 0.3891 -3.3635 0
M  V30 77 H -2.0556 0.2161 -1.591 0
M  V30 78 H 0.5426 2.0157 3.3725 0
M  V30 79 H 3.0377 0.1077 0.4198 0
M  V30 80 H 1.4976 3.3929 -4.3513 0
M  V30 81 H 1.8839 1.6786 -4.222 0
M  V30 82 H 3.8439 3.5132 -3.4743 0
M  V30 83 H 5.2141 3.8047 0.74 0
M  V30 84 H 6.189 3.5134 -3.1879 0
M  V30 85 H 7.0611 4.7828 -2.3182 0
M  V30 86 H 5.4904 5.1726 -3.0321 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 2 29 36
M  V30 36 1 30 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 2 35 41
M  V30 41 1 39 42
M  V30 42 2 39 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 10 15
M  V30 46 1 13 17
M  V30 47 1 20 23
M  V30 48 1 34 37
M  V30 49 1 36 41
M  V30 50 1 38 41
M  V30 51 1 40 43
M  V30 52 1 5 46
M  V30 53 1 7 47
M  V30 54 1 9 48
M  V30 55 1 11 49
M  V30 56 1 12 50
M  V30 57 1 14 51
M  V30 58 1 14 52
M  V30 59 1 14 53
M  V30 60 1 16 54
M  V30 61 1 17 55
M  V30 62 1 18 56
M  V30 63 1 18 57
M  V30 64 1 19 58
M  V30 65 1 19 59
M  V30 66 1 21 60
M  V30 67 1 21 61
M  V30 68 1 22 62
M  V30 69 1 23 63
M  V30 70 1 23 64
M  V30 71 1 24 65
M  V30 72 1 24 66
M  V30 73 1 24 67
M  V30 74 1 28 68
M  V30 75 1 29 69
M  V30 76 1 30 70
M  V30 77 1 30 71
M  V30 78 1 31 72
M  V30 79 1 31 73
M  V30 80 1 31 74
M  V30 81 1 32 75
M  V30 82 1 32 76
M  V30 83 1 32 77
M  V30 84 1 35 78
M  V30 85 1 36 79
M  V30 86 1 37 80
M  V30 87 1 37 81
M  V30 88 1 40 82
M  V30 89 1 42 83
M  V30 90 1 45 84
M  V30 91 1 45 85
M  V30 92 1 45 86
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01199

>  <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3

$$$$
DB01698
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2062 -3.3802 -1.6085 0
M  V30 2 C 2.0695 -2.5112 -1.6574 0
M  V30 3 C 1.7646 -1.1145 -1.2247 0
M  V30 4 C 3.4384 -2.7651 -2.1597 0
M  V30 5 O 0.5386 -0.8248 -0.6587 0
M  V30 6 C 2.6706 -0.1502 -1.4759 0
M  V30 7 C 4.2771 -1.6653 -2.3436 0
M  V30 8 C 3.9213 -4.0448 -2.4688 0
M  V30 9 C 0.2264 -1.5234 0.5552 0 CFG=2
M  V30 10 O 3.9038 -0.3773 -2.0626 0
M  V30 11 C 2.4694 1.2718 -1.1 0
M  V30 12 C 5.5743 -1.8254 -2.8404 0
M  V30 13 O 3.1465 -5.1542 -2.2832 0
M  V30 14 C 5.218 -4.2115 -2.9627 0
M  V30 15 O -1.1761 -1.3039 0.7525 0
M  V30 16 C 1.0374 -0.9477 1.7397 0 CFG=2
M  V30 17 C 1.26 1.9518 -1.3367 0
M  V30 18 C 3.5345 1.9753 -0.5017 0
M  V30 19 C 6.032 -3.1 -3.1462 0
M  V30 20 C -1.7134 -1.8443 1.9606 0 CFG=1
M  V30 21 O 2.4295 -1.3051 1.6726 0
M  V30 22 C 0.4803 -1.4698 3.0641 0 CFG=2
M  V30 23 C 1.1331 3.2868 -0.9649 0
M  V30 24 C 3.4032 3.3197 -0.1453 0
M  V30 25 O 7.2883 -3.3084 -3.6316 0
M  V30 26 C -1.0217 -1.2043 3.1697 0 CFG=2
M  V30 27 C -3.2261 -1.5726 1.9329 0
M  V30 28 O 1.1725 -0.8284 4.1495 0
M  V30 29 O -0.0255 3.9892 -1.1498 0
M  V30 30 C 2.2015 3.9636 -0.3836 0
M  V30 31 O -1.488 -1.7489 4.4087 0
M  V30 32 O -3.4642 -0.16 2.0213 0
M  V30 33 O 2.0662 5.2771 -0.0358 0
M  V30 34 C -4.626 0.2442 1.3034 0 CFG=2
M  V30 35 O -4.4851 0.0876 -0.1156 0
M  V30 36 C -4.9591 1.7166 1.6126 0 CFG=2
M  V30 37 C -3.4069 0.8602 -0.6698 0 CFG=2
M  V30 38 O -6.2267 2.0985 1.0375 0
M  V30 39 C -3.8786 2.6379 1.0369 0 CFG=1
M  V30 40 C -3.6406 2.3593 -0.4526 0 CFG=1
M  V30 41 C -3.3082 0.5176 -2.1519 0
M  V30 42 O -4.2682 4.0165 1.1739 0
M  V30 43 O -2.5237 3.1406 -0.9032 0
M  V30 44 H 0.3919 -2.6002 0.4534 0
M  V30 45 H 6.2041 -0.9518 -2.9778 0
M  V30 46 H 3.6141 -5.9456 -2.594 0
M  V30 47 H 5.608 -5.1954 -3.2052 0
M  V30 48 H 0.9982 0.1487 1.7223 0
M  V30 49 H 0.4275 1.4433 -1.8146 0
M  V30 50 H 4.4798 1.4744 -0.3017 0
M  V30 51 H -1.5694 -2.9324 1.9617 0
M  V30 52 H 2.8023 -1.0101 2.5286 0
M  V30 53 H 0.6934 -2.5409 3.1727 0
M  V30 54 H 4.2282 3.8545 0.3143 0
M  V30 55 H 7.7441 -2.4535 -3.714 0
M  V30 56 H -1.1795 -0.1189 3.2032 0
M  V30 57 H -3.6416 -1.9794 1.0032 0
M  V30 58 H -3.7274 -2.0551 2.7782 0
M  V30 59 H 0.683 -1.0939 4.954 0
M  V30 60 H -0.7647 3.3573 -1.2934 0
M  V30 61 H -2.3282 -1.299 4.616 0
M  V30 62 H 1.1564 5.5051 -0.3149 0
M  V30 63 H -5.4762 -0.3773 1.61 0
M  V30 64 H -5.0382 1.8823 2.6925 0
M  V30 65 H -2.4606 0.5676 -0.2061 0
M  V30 66 H -6.3531 1.5559 0.2337 0
M  V30 67 H -2.9386 2.5226 1.5893 0
M  V30 68 H -4.5122 2.6945 -1.029 0
M  V30 69 H -3.1547 -0.5591 -2.2825 0
M  V30 70 H -2.48 1.0461 -2.6335 0
M  V30 71 H -4.2378 0.7684 -2.6745 0
M  V30 72 H -5.2478 4.0195 1.1383 0
M  V30 73 H -2.6985 4.0371 -0.5392 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 7 10
M  V30 44 1 14 19
M  V30 45 1 22 26
M  V30 46 1 24 30
M  V30 47 1 39 40
M  V30 48 1 9 44
M  V30 49 1 12 45
M  V30 50 1 13 46
M  V30 51 1 14 47
M  V30 52 1 16 48
M  V30 53 1 17 49
M  V30 54 1 18 50
M  V30 55 1 20 51
M  V30 56 1 21 52
M  V30 57 1 22 53
M  V30 58 1 24 54
M  V30 59 1 25 55
M  V30 60 1 26 56
M  V30 61 1 27 57
M  V30 62 1 27 58
M  V30 63 1 28 59
M  V30 64 1 29 60
M  V30 65 1 31 61
M  V30 66 1 33 62
M  V30 67 1 34 63
M  V30 68 1 36 64
M  V30 69 1 37 65
M  V30 70 1 38 66
M  V30 71 1 39 67
M  V30 72 1 40 68
M  V30 73 1 41 69
M  V30 74 1 41 70
M  V30 75 1 41 71
M  V30 76 1 42 72
M  V30 77 1 43 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 9 16 20 22 26 34 36 37 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01698

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

$$$$
DB01347
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -2.8025 3.5453 0.7412 0
M  V30 2 C -1.4755 2.4368 1.4719 0
M  V30 3 C -0.4977 2.7686 2.3844 0
M  V30 4 C -1.332 1.0616 1.1647 0
M  V30 5 O 0.2295 1.6513 2.6909 0
M  V30 6 C -0.0804 3.9802 3.0741 0
M  V30 7 C -0.2677 0.627 1.9447 0
M  V30 8 C -1.9689 0.1274 0.3238 0
M  V30 9 C 0.2231 5.1743 2.3961 0
M  V30 10 C -0.0034 3.9645 4.4769 0
M  V30 11 C 0.2121 -0.6779 1.9532 0
M  V30 12 C -1.4973 -1.2018 0.2761 0
M  V30 13 N 0.2264 5.2375 0.9644 0
M  V30 14 C 0.5619 6.3268 3.1155 0
M  V30 15 C 0.3442 5.1139 5.1893 0
M  V30 16 C -0.428 -1.5869 1.1029 0
M  V30 17 C -2.1668 -2.1986 -0.644 0
M  V30 18 S 1.7383 5.1734 0.172 0
M  V30 19 C 0.6216 6.2958 4.5086 0
M  V30 20 N -1.2366 -2.8093 -1.5908 0
M  V30 21 O 1.4782 5.8706 -1.0789 0
M  V30 22 O 2.7485 5.7046 1.0699 0
M  V30 23 C 2.0246 3.3642 -0.1755 0
M  V30 24 C -0.8072 -4.1323 -1.5808 0
M  V30 25 C -0.7164 -2.1971 -2.7169 0
M  V30 26 F 2.3524 2.6675 0.9468 0
M  V30 27 F 3.0415 3.1745 -1.0644 0
M  V30 28 F 0.9213 2.7676 -0.7117 0
M  V30 29 C -0.0045 -4.2129 -2.7045 0
M  V30 30 C -1.1308 -5.1118 -0.5748 0
M  V30 31 N 0.0206 -3.0427 -3.4039 0
M  V30 32 C -0.9396 -0.773 -3.114 0
M  V30 33 C 0.8317 -5.4338 -3.173 0
M  V30 34 O -1.4029 -4.8469 0.5921 0
M  V30 35 N -1.1713 -6.4112 -0.9819 0
M  V30 36 C 0.2644 0.0932 -2.7775 0
M  V30 37 C 1.9016 -5.9988 -2.2747 0
M  V30 38 C 2.2894 -5.2144 -3.4923 0
M  V30 39 H -2.8058 0.4429 -0.2937 0
M  V30 40 H -0.2232 3.0494 5.0249 0
M  V30 41 H 1.0427 -0.9713 2.5842 0
M  V30 42 H -0.3229 6.0007 0.5634 0
M  V30 43 H 0.8104 7.25 2.5973 0
M  V30 44 H 0.3995 5.0841 6.2751 0
M  V30 45 H -0.0724 -2.6172 1.0931 0
M  V30 46 H -2.9514 -1.7223 -1.2442 0
M  V30 47 H -2.6726 -2.9707 -0.0601 0
M  V30 48 H 0.9001 7.1903 5.0607 0
M  V30 49 H -1.8387 -0.3555 -2.6535 0
M  V30 50 H -1.1096 -0.7378 -4.197 0
M  V30 51 H 0.2997 -6.1108 -3.832 0
M  V30 52 H -1.0133 -6.6943 -1.936 0
M  V30 53 H -1.4008 -7.1119 -0.2917 0
M  V30 54 H 0.0794 1.1309 -3.0731 0
M  V30 55 H 1.1598 -0.254 -3.3045 0
M  V30 56 H 0.4847 0.0792 -1.7056 0
M  V30 57 H 2.0639 -7.0697 -2.2891 0
M  V30 58 H 2.0708 -5.5374 -1.3081 0
M  V30 59 H 2.6975 -4.2187 -3.3537 0
M  V30 60 H 2.7052 -5.7477 -4.3384 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 5 7
M  V30 39 1 12 16
M  V30 40 1 15 19
M  V30 41 1 29 31
M  V30 42 1 37 38
M  V30 43 1 8 39
M  V30 44 1 10 40
M  V30 45 1 11 41
M  V30 46 1 13 42
M  V30 47 1 14 43
M  V30 48 1 15 44
M  V30 49 1 16 45
M  V30 50 1 17 46
M  V30 51 1 17 47
M  V30 52 1 19 48
M  V30 53 1 32 49
M  V30 54 1 32 50
M  V30 55 1 33 51
M  V30 56 1 35 52
M  V30 57 1 35 53
M  V30 58 1 36 54
M  V30 59 1 36 55
M  V30 60 1 36 56
M  V30 61 1 37 57
M  V30 62 1 37 58
M  V30 63 1 38 59
M  V30 64 1 38 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01347

>  <SMILES>
CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O

$$$$
DB01051
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6711 3.1848 0.3976 0
M  V30 2 C 0.9438 2.1986 0.3415 0
M  V30 3 O 1.1362 1.2324 -0.6399 0
M  V30 4 C -0.1217 1.9087 1.3588 0
M  V30 5 C 0.641 -0.0821 -0.5084 0
M  V30 6 N -0.5145 2.8861 2.2614 0
M  V30 7 C -0.6145 0.6633 1.4666 0
M  V30 8 C -0.1953 -0.4011 0.5586 0
M  V30 9 C 1.0459 -1.0345 -1.4597 0
M  V30 10 C -0.6028 4.2345 1.9637 0
M  V30 11 O -1.6105 0.3255 2.3674 0
M  V30 12 C -0.6216 -1.7241 0.6918 0
M  V30 13 C 0.6097 -2.362 -1.3032 0
M  V30 14 C 1.9791 -0.6576 -2.5796 0
M  V30 15 O -0.6577 4.6872 0.8264 0
M  V30 16 C -0.7869 5.1389 3.1326 0
M  V30 17 C -0.2145 -2.6992 -0.2249 0
M  V30 18 O 1.0803 -3.2598 -2.2238 0
M  V30 19 C -1.5223 6.3197 2.9578 0
M  V30 20 C -0.232 4.8479 4.3823 0
M  V30 21 C 0.3896 -4.4961 -2.3738 0 CFG=2
M  V30 22 C -1.7364 7.2118 4.0261 0
M  V30 23 C -0.4478 5.717 5.452 0
M  V30 24 O 0.7061 -5.4813 -1.377 0
M  V30 25 C 0.6712 -5.0794 -3.7679 0 CFG=2
M  V30 26 C -1.2014 6.8789 5.2771 0
M  V30 27 C -2.5499 8.4583 3.7665 0
M  V30 28 C 2.0573 -5.9813 -1.3737 0
M  V30 29 O -0.1915 -6.2134 -4.0089 0
M  V30 30 C 2.1464 -5.5032 -3.8759 0 CFG=1
M  V30 31 O -1.3654 7.6443 6.396 0
M  V30 32 C -4.0079 8.2604 4.0834 0
M  V30 33 C 2.4858 -6.522 -2.7703 0 CFG=1
M  V30 34 C 3.0346 -4.9344 -0.8082 0
M  V30 35 C 2.0346 -7.1565 -0.3771 0
M  V30 36 O 2.3813 -6.1213 -5.1654 0
M  V30 37 C -5.0444 8.2014 3.2231 0
M  V30 38 O 3.8967 -6.805 -2.7453 0
M  V30 39 C 2.5124 -5.2661 -6.2015 0
M  V30 40 C -4.9408 8.2921 1.725 0
M  V30 41 C -6.4519 8.018 3.7307 0
M  V30 42 C 4.2589 -7.9651 -3.4816 0
M  V30 43 O 2.4645 -4.0485 -6.1466 0
M  V30 44 N 2.7076 -5.9559 -7.3456 0
M  V30 45 H -0.8201 2.5801 3.1758 0
M  V30 46 H -2.155 1.1197 2.5117 0
M  V30 47 H -1.2676 -2.0154 1.5176 0
M  V30 48 H 1.75 -1.2174 -3.4925 0
M  V30 49 H 1.8906 0.4013 -2.8421 0
M  V30 50 H 3.0133 -0.8621 -2.2859 0
M  V30 51 H -0.5426 -3.7206 -0.0548 0
M  V30 52 H -1.9351 6.5456 1.9745 0
M  V30 53 H 0.3902 3.9713 4.5366 0
M  V30 54 H -0.6941 -4.3291 -2.3139 0
M  V30 55 H -0.0211 5.4956 6.4276 0
M  V30 56 H 0.4354 -4.3395 -4.5394 0
M  V30 57 H -2.3922 8.7871 2.7341 0
M  V30 58 H -2.1639 9.2905 4.3676 0
M  V30 59 H -0.3306 -6.664 -3.1547 0
M  V30 60 H 2.8179 -4.6405 -3.7784 0
M  V30 61 H -1.9447 8.3962 6.2012 0
M  V30 62 H -4.2252 8.1681 5.1475 0
M  V30 63 H 1.9351 -7.4509 -2.9756 0
M  V30 64 H 2.6186 -4.4581 0.0866 0
M  V30 65 H 3.2485 -4.1374 -1.5253 0
M  V30 66 H 3.9966 -5.3834 -0.5372 0
M  V30 67 H 1.3108 -7.9178 -0.691 0
M  V30 68 H 1.7127 -6.819 0.6153 0
M  V30 69 H 3.0157 -7.6324 -0.2787 0
M  V30 70 H -3.9133 8.3395 1.3595 0
M  V30 71 H -5.4035 7.4132 1.2634 0
M  V30 72 H -5.4636 9.1848 1.366 0
M  V30 73 H -7.0794 8.8594 3.4185 0
M  V30 74 H -6.4964 7.9586 4.8234 0
M  V30 75 H -6.8824 7.0944 3.3301 0
M  V30 76 H 4.0235 -7.8556 -4.5422 0
M  V30 77 H 5.3387 -8.1062 -3.3834 0
M  V30 78 H 3.7583 -8.848 -3.0727 0
M  V30 79 H 2.8167 -5.4486 -8.2103 0
M  V30 80 H 2.7169 -6.963 -7.3312 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 39 44
M  V30 44 1 7 8
M  V30 45 1 13 17
M  V30 46 1 23 26
M  V30 47 1 30 33
M  V30 48 1 6 45
M  V30 49 1 11 46
M  V30 50 1 12 47
M  V30 51 1 14 48
M  V30 52 1 14 49
M  V30 53 1 14 50
M  V30 54 1 17 51
M  V30 55 1 19 52
M  V30 56 1 20 53
M  V30 57 1 21 54
M  V30 58 1 23 55
M  V30 59 1 25 56
M  V30 60 1 27 57
M  V30 61 1 27 58
M  V30 62 1 29 59
M  V30 63 1 30 60
M  V30 64 1 31 61
M  V30 65 1 32 62
M  V30 66 1 33 63
M  V30 67 1 34 64
M  V30 68 1 34 65
M  V30 69 1 34 66
M  V30 70 1 35 67
M  V30 71 1 35 68
M  V30 72 1 35 69
M  V30 73 1 40 70
M  V30 74 1 40 71
M  V30 75 1 40 72
M  V30 76 1 41 73
M  V30 77 1 41 74
M  V30 78 1 41 75
M  V30 79 1 42 76
M  V30 80 1 42 77
M  V30 81 1 42 78
M  V30 82 1 44 79
M  V30 83 1 44 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 21 25 30 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01051

>  <SMILES>
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C

$$$$
DB01421
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 90 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.787 -2.1494 3.9034 0
M  V30 2 C 1.8335 -2.0742 2.8391 0 CFG=2
M  V30 3 C 2.2413 -2.7598 5.0939 0 CFG=1
M  V30 4 O 0.7054 -1.3035 3.2487 0
M  V30 5 C 1.3784 -3.4957 2.417 0 CFG=2
M  V30 6 C 1.7778 -4.1944 4.8138 0 CFG=2
M  V30 7 C 3.339 -2.7272 6.164 0
M  V30 8 C 0.7059 0.0384 2.7383 0 CFG=1
M  V30 9 N 0.4154 -3.502 1.2854 0
M  V30 10 C 0.7856 -4.2188 3.6411 0 CFG=2
M  V30 11 O 1.1737 -4.7806 5.9676 0
M  V30 12 O 3.7738 -1.3796 6.3665 0
M  V30 13 C 0.1384 0.0621 1.2953 0 CFG=2
M  V30 14 C -0.0997 0.9198 3.7391 0 CFG=1
M  V30 15 O 0.4774 -5.59 3.3171 0
M  V30 16 O 0.4712 1.3243 0.7064 0
M  V30 17 C -1.3907 -0.2144 1.2878 0 CFG=1
M  V30 18 N 0.1648 2.3636 3.5842 0
M  V30 19 C -1.6144 0.6622 3.6439 0
M  V30 20 C 0.354 1.341 -0.7097 0 CFG=2
M  V30 21 O -1.7082 -1.5578 1.6802 0
M  V30 22 C -2.1667 0.7557 2.2092 0 CFG=1
M  V30 23 O 1.6249 1.0565 -1.3116 0
M  V30 24 C -0.026 2.7528 -1.1533 0 CFG=2
M  V30 25 N -2.1362 2.1485 1.7086 0
M  V30 26 C 1.752 1.9287 -2.4713 0 CFG=1
M  V30 27 O -1.4118 3.0613 -1.0157 0
M  V30 28 C 0.4482 2.7272 -2.596 0 CFG=1
M  V30 29 C 2.9679 2.825 -2.2259 0
M  V30 30 O -0.517 2.0039 -3.3746 0
M  V30 31 O 4.1375 2.0181 -2.0855 0
M  V30 32 C -0.3316 2.1288 -4.781 0 CFG=1
M  V30 33 O -0.1674 0.8415 -5.3839 0
M  V30 34 C -1.5193 2.9146 -5.3927 0 CFG=2
M  V30 35 C -1.3244 -0.0085 -5.3711 0 CFG=2
M  V30 36 N -1.7422 4.2372 -4.756 0
M  V30 37 C -2.7916 2.0535 -5.313 0 CFG=2
M  V30 38 C -2.5396 0.7038 -5.9916 0 CFG=2
M  V30 39 C -1.6264 -0.6533 -3.9912 0
M  V30 40 O -3.8755 2.7224 -5.9837 0
M  V30 41 O -3.7365 -0.0805 -5.9316 0
M  V30 42 N -0.4821 -1.3838 -3.4295 0
M  V30 43 H 2.3451 -1.6113 1.9865 0
M  V30 44 H 1.4102 -2.1425 5.4591 0
M  V30 45 H 2.2584 -4.0663 2.0913 0
M  V30 46 H 2.6404 -4.8221 4.5564 0
M  V30 47 H 2.9847 -3.1198 7.1215 0
M  V30 48 H 4.2143 -3.3032 5.8465 0
M  V30 49 H 1.7397 0.412 2.7367 0
M  V30 50 H 0.9337 -3.4723 0.4052 0
M  V30 51 H -0.0677 -4.4082 1.2949 0
M  V30 52 H -0.1635 -3.7618 3.9476 0
M  V30 53 H 0.5976 -5.5028 5.6464 0
M  V30 54 H 3.8883 -1.0066 5.4716 0
M  V30 55 H 0.6359 -0.7253 0.7172 0
M  V30 56 H 0.215 0.6472 4.7551 0
M  V30 57 H 1.2947 -6.0238 3.0147 0
M  V30 58 H -1.7909 -0.1053 0.2751 0
M  V30 59 H -0.2192 2.8576 4.3916 0
M  V30 60 H 1.1727 2.5257 3.6183 0
M  V30 61 H -1.8226 -0.3412 4.0388 0
M  V30 62 H -2.1599 1.3522 4.302 0
M  V30 63 H -0.3758 0.6109 -1.0733 0
M  V30 64 H -0.936 -2.1399 1.5093 0
M  V30 65 H -3.2173 0.4401 2.2355 0
M  V30 66 H 0.5358 3.4972 -0.5763 0
M  V30 67 H -2.7875 2.6966 2.2751 0
M  V30 68 H -1.2128 2.526 1.9899 0
M  V30 69 H 1.9345 1.2756 -3.3311 0
M  V30 70 H -1.6895 2.7486 -0.123 0
M  V30 71 H 0.5686 3.7366 -3.0038 0
M  V30 72 H 3.1259 3.5146 -3.0601 0
M  V30 73 H 2.8643 3.4032 -1.3023 0
M  V30 74 H 3.8744 1.2794 -1.5018 0
M  V30 75 H 0.5924 2.679 -4.9981 0
M  V30 76 H -1.3044 3.1048 -6.4522 0
M  V30 77 H -1.0774 -0.8446 -6.0391 0
M  V30 78 H -2.6422 4.5784 -5.1108 0
M  V30 79 H -1.9133 4.0725 -3.7574 0
M  V30 80 H -3.1159 1.9122 -4.2749 0
M  V30 81 H -2.3438 0.8926 -7.0555 0
M  V30 82 H -2.4529 -1.3644 -4.1031 0
M  V30 83 H -1.9504 0.0899 -3.2589 0
M  V30 84 H -4.5945 2.0607 -6.0185 0
M  V30 85 H -3.6156 -0.8399 -6.5298 0
M  V30 86 H -0.8002 -1.9492 -2.6449 0
M  V30 87 H -0.0998 -2.0198 -4.1261 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 6 10
M  V30 43 1 19 22
M  V30 44 1 26 28
M  V30 45 1 37 38
M  V30 46 1 2 43
M  V30 47 1 3 44
M  V30 48 1 5 45
M  V30 49 1 6 46
M  V30 50 1 7 47
M  V30 51 1 7 48
M  V30 52 1 8 49
M  V30 53 1 9 50
M  V30 54 1 9 51
M  V30 55 1 10 52
M  V30 56 1 11 53
M  V30 57 1 12 54
M  V30 58 1 13 55
M  V30 59 1 14 56
M  V30 60 1 15 57
M  V30 61 1 17 58
M  V30 62 1 18 59
M  V30 63 1 18 60
M  V30 64 1 19 61
M  V30 65 1 19 62
M  V30 66 1 20 63
M  V30 67 1 21 64
M  V30 68 1 22 65
M  V30 69 1 24 66
M  V30 70 1 25 67
M  V30 71 1 25 68
M  V30 72 1 26 69
M  V30 73 1 27 70
M  V30 74 1 28 71
M  V30 75 1 29 72
M  V30 76 1 29 73
M  V30 77 1 31 74
M  V30 78 1 32 75
M  V30 79 1 34 76
M  V30 80 1 35 77
M  V30 81 1 36 78
M  V30 82 1 36 79
M  V30 83 1 37 80
M  V30 84 1 38 81
M  V30 85 1 39 82
M  V30 86 1 39 83
M  V30 87 1 40 84
M  V30 88 1 41 85
M  V30 89 1 42 86
M  V30 90 1 42 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(19 2 3 5 6 8 10 13 14 17 20 22 24 26 28 32 34 35 37 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01421

>  <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

$$$$
DB01180
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 93 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.1635 0.2398 -2.3203 0
M  V30 2 C -2.9803 0.0771 -2.5761 0
M  V30 3 O -2.0711 -0.5552 -1.7977 0
M  V30 4 C -2.3741 0.5886 -3.8228 0
M  V30 5 C -2.5747 -1.1299 -0.5698 0 CFG=1
M  V30 6 C -1.0727 0.4818 -4.1333 0
M  V30 7 C -1.6612 -2.3144 -0.1856 0 CFG=2
M  V30 8 C -2.5907 -0.0369 0.5023 0
M  V30 9 C -0.4949 0.991 -5.3858 0
M  V30 10 O -1.925 -3.3964 -1.1036 0
M  V30 11 C -1.9844 -2.8324 1.2242 0 CFG=1
M  V30 12 C -2.9772 -0.592 1.8793 0 CFG=1
M  V30 13 C -0.8479 2.2458 -5.9065 0
M  V30 14 C 0.4731 0.2159 -6.0421 0
M  V30 15 C -0.9145 -3.5472 -2.0926 0
M  V30 16 C -0.9909 -3.9107 1.6158 0
M  V30 17 C -2.0232 -1.7249 2.2972 0 CFG=2
M  V30 18 C -3.0498 0.5205 2.9519 0
M  V30 19 C -0.2619 2.719 -7.0833 0
M  V30 20 C 1.0714 0.6696 -7.2202 0
M  V30 21 O 0.1915 -3.9203 1.2968 0
M  V30 22 O -1.5912 -4.8324 2.42 0
M  V30 23 C -0.6258 -1.1726 2.6757 0
M  V30 24 N -1.9625 0.4602 3.936 0
M  V30 25 O -0.5451 3.9267 -7.6676 0
M  V30 26 C 0.7103 1.9312 -7.7213 0
M  V30 27 O 2.0185 -0.0195 -7.9325 0
M  V30 28 C -0.7194 -5.8702 2.8682 0
M  V30 29 C -0.659 0.2465 3.2751 0 CFG=1
M  V30 30 C -1.9725 1.6532 4.8152 0
M  V30 31 C -1.6679 4.6447 -7.1747 0
M  V30 32 O 1.2641 2.3705 -8.9041 0
M  V30 33 C 2.2411 -1.3778 -7.5807 0
M  V30 34 C 0.4592 0.4629 4.2491 0
M  V30 35 C -0.965 1.5416 5.987 0
M  V30 36 C 2.4462 3.1219 -8.6345 0
M  V30 37 N 1.7742 0.14 4.0513 0
M  V30 38 C 0.353 1.0699 5.4837 0
M  V30 39 C 2.5185 0.5183 5.1487 0
M  V30 40 C 1.6458 1.1054 6.0667 0
M  V30 41 C 3.8903 0.3848 5.3973 0
M  V30 42 C 2.1686 1.5779 7.2847 0
M  V30 43 C 4.3954 0.8604 6.6143 0
M  V30 44 C 3.5417 1.4502 7.5462 0
M  V30 45 O 5.7464 0.6855 6.7651 0
M  V30 46 C 6.321 1.1338 7.9857 0
M  V30 47 H -3.0876 1.0623 -4.4888 0
M  V30 48 H -3.5892 -1.5166 -0.7377 0
M  V30 49 H -0.3762 -0.018 -3.4644 0
M  V30 50 H -0.6087 -2.0114 -0.2627 0
M  V30 51 H -1.6133 0.459 0.5291 0
M  V30 52 H -3.301 0.7466 0.2103 0
M  V30 53 H -2.9722 -3.3143 1.1754 0
M  V30 54 H -3.9868 -1.0171 1.7853 0
M  V30 55 H -1.5719 2.8502 -5.3701 0
M  V30 56 H 0.7437 -0.7453 -5.6171 0
M  V30 57 H 0.0434 -3.7919 -1.6246 0
M  V30 58 H -1.1999 -4.3734 -2.7491 0
M  V30 59 H -0.8178 -2.642 -2.6971 0
M  V30 60 H -2.4352 -2.1778 3.2119 0
M  V30 61 H -3.0874 1.5052 2.468 0
M  V30 62 H -3.9975 0.4056 3.4934 0
M  V30 63 H 0.0346 -1.1516 1.8004 0
M  V30 64 H -0.1706 -1.8801 3.3825 0
M  V30 65 H -1.3006 -6.5558 3.491 0
M  V30 66 H -0.3195 -6.4299 2.0169 0
M  V30 67 H 0.0908 -5.4535 3.4746 0
M  V30 68 H -0.5301 0.9889 2.4755 0
M  V30 69 H -1.748 2.5526 4.2254 0
M  V30 70 H -2.9718 1.7915 5.2463 0
M  V30 71 H -2.5792 4.0388 -7.2162 0
M  V30 72 H -1.8176 5.5154 -7.8202 0
M  V30 73 H -1.4824 5.0116 -6.1601 0
M  V30 74 H 2.7098 -1.4543 -6.5944 0
M  V30 75 H 2.9353 -1.8031 -8.3118 0
M  V30 76 H 1.3139 -1.9588 -7.6247 0
M  V30 77 H -0.866 2.5149 6.4798 0
M  V30 78 H -1.3408 0.8255 6.7277 0
M  V30 79 H 2.2264 4.0126 -8.0357 0
M  V30 80 H 2.8573 3.4534 -9.5926 0
M  V30 81 H 3.205 2.5088 -8.1361 0
M  V30 82 H 2.1545 -0.3186 3.2351 0
M  V30 83 H 4.552 -0.0758 4.6711 0
M  V30 84 H 1.5151 2.0376 8.0199 0
M  V30 85 H 3.9068 1.8261 8.496 0
M  V30 86 H 6.2044 2.2163 8.1029 0
M  V30 87 H 7.393 0.9173 7.9496 0
M  V30 88 H 5.9017 0.5947 8.8416 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 34 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 43 45
M  V30 45 1 45 46
M  V30 46 1 12 17
M  V30 47 1 20 26
M  V30 48 1 24 29
M  V30 49 1 35 38
M  V30 50 2 39 40
M  V30 51 1 43 44
M  V30 52 1 4 47
M  V30 53 1 5 48
M  V30 54 1 6 49
M  V30 55 1 7 50
M  V30 56 1 8 51
M  V30 57 1 8 52
M  V30 58 1 11 53
M  V30 59 1 12 54
M  V30 60 1 13 55
M  V30 61 1 14 56
M  V30 62 1 15 57
M  V30 63 1 15 58
M  V30 64 1 15 59
M  V30 65 1 17 60
M  V30 66 1 18 61
M  V30 67 1 18 62
M  V30 68 1 23 63
M  V30 69 1 23 64
M  V30 70 1 28 65
M  V30 71 1 28 66
M  V30 72 1 28 67
M  V30 73 1 29 68
M  V30 74 1 30 69
M  V30 75 1 30 70
M  V30 76 1 31 71
M  V30 77 1 31 72
M  V30 78 1 31 73
M  V30 79 1 33 74
M  V30 80 1 33 75
M  V30 81 1 33 76
M  V30 82 1 35 77
M  V30 83 1 35 78
M  V30 84 1 36 79
M  V30 85 1 36 80
M  V30 86 1 36 81
M  V30 87 1 37 82
M  V30 88 1 41 83
M  V30 89 1 42 84
M  V30 90 1 44 85
M  V30 91 1 46 86
M  V30 92 1 46 87
M  V30 93 1 46 88
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 7 11 12 17 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01180

>  <SMILES>
[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

$$$$
DB01118
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.8369 1.4582 3.0803 0
M  V30 2 C 1.3371 0.8163 1.759 0
M  V30 3 C 1.4396 0.9741 0.3671 0
M  V30 4 C 0.1943 0.2408 2.3244 0
M  V30 5 O 2.5569 1.5492 -0.1815 0
M  V30 6 C 0.3468 0.6259 -0.4414 0
M  V30 7 C -0.8625 -0.1667 1.5036 0
M  V30 8 C 3.5471 0.5611 -0.5161 0
M  V30 9 I 0.3107 0.9745 -2.5089 0
M  V30 10 C -0.7991 0.0531 0.1231 0
M  V30 11 C -2.0684 -0.7572 2.1392 0
M  V30 12 C 4.9287 1.235 -0.6521 0
M  V30 13 O -2.4313 -0.3059 3.2223 0
M  V30 14 C -2.7846 -1.8254 1.4603 0
M  V30 15 N 5.0638 2.2386 -1.7281 0
M  V30 16 C -2.2922 -2.9017 0.6496 0
M  V30 17 C -4.1604 -1.9985 1.5176 0
M  V30 18 C 4.7541 1.728 -3.0722 0
M  V30 19 C 6.3724 2.9124 -1.6966 0
M  V30 20 C -3.4144 -3.6133 0.2407 0
M  V30 21 C -1.0295 -3.3665 0.2253 0
M  V30 22 O -4.5416 -3.0643 0.761 0
M  V30 23 C -5.2633 -1.2616 2.1946 0
M  V30 24 C 5.6193 0.5749 -3.5724 0
M  V30 25 C 6.5206 3.8657 -0.5143 0
M  V30 26 C -3.3792 -4.7373 -0.5815 0
M  V30 27 C -0.9608 -4.4962 -0.6036 0
M  V30 28 C -5.6269 0.0162 1.4367 0
M  V30 29 C -2.118 -5.1667 -1.0024 0
M  V30 30 C -6.7637 0.7679 2.1288 0
M  V30 31 C -7.1275 2.04 1.3796 0
M  V30 32 H 0.1103 0.1168 3.4034 0
M  V30 33 H 3.2672 0.043 -1.4385 0
M  V30 34 H 3.6205 -0.1994 0.2724 0
M  V30 35 H -1.6482 -0.2006 -0.5085 0
M  V30 36 H 5.1179 1.7276 0.3076 0
M  V30 37 H 5.6909 0.4543 -0.7628 0
M  V30 38 H 3.7027 1.4265 -3.1163 0
M  V30 39 H 4.8256 2.5547 -3.7911 0
M  V30 40 H 7.1951 2.1873 -1.6907 0
M  V30 41 H 6.492 3.5214 -2.6019 0
M  V30 42 H -0.1119 -2.8746 0.5331 0
M  V30 43 H -4.9707 -1.0213 3.2231 0
M  V30 44 H -6.1454 -1.9098 2.2675 0
M  V30 45 H 5.3196 0.3041 -4.5903 0
M  V30 46 H 5.5059 -0.3175 -2.95 0
M  V30 47 H 6.6786 0.8465 -3.6029 0
M  V30 48 H 7.4407 4.45 -0.6218 0
M  V30 49 H 6.5831 3.3336 0.4391 0
M  V30 50 H 5.6822 4.5689 -0.4664 0
M  V30 51 H -4.2883 -5.2512 -0.8702 0
M  V30 52 H 0.01 -4.8583 -0.9359 0
M  V30 53 H -5.9222 -0.2334 0.4094 0
M  V30 54 H -4.749 0.6703 1.3611 0
M  V30 55 H -2.0392 -6.0423 -1.6435 0
M  V30 56 H -7.649 0.1249 2.1964 0
M  V30 57 H -6.4703 1.0256 3.1532 0
M  V30 58 H -7.9423 2.5617 1.8917 0
M  V30 59 H -6.2715 2.7201 1.3226 0
M  V30 60 H -7.4562 1.8145 0.3601 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 7 10
M  V30 32 1 20 22
M  V30 33 1 27 29
M  V30 34 1 4 32
M  V30 35 1 8 33
M  V30 36 1 8 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 21 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 27 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 30 56
M  V30 59 1 30 57
M  V30 60 1 31 58
M  V30 61 1 31 59
M  V30 62 1 31 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01118

>  <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2

$$$$
DB01329
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8787 1.2249 -1.7152 0
M  V30 2 C -0.65 1.4296 -3.0231 0 CFG=1
M  V30 3 C -3.0607 2.3609 -2.4981 0
M  V30 4 N -0.2796 2.8267 -3.0927 0
M  V30 5 C 0.8543 1.1374 -2.7195 0 CFG=1
M  V30 6 C -2.4521 3.7207 -2.7751 0
M  V30 7 C -1.1377 3.8794 -3.0663 0
M  V30 8 C 1.0538 2.6404 -3.152 0
M  V30 9 N 1.2676 0.8614 -1.3139 0
M  V30 10 C -3.4391 4.8687 -2.6837 0
M  V30 11 C -0.5715 5.2384 -3.2656 0
M  V30 12 O 1.9825 3.3853 -3.3511 0
M  V30 13 C 1.0835 -0.3744 -0.7231 0
M  V30 14 S -3.1914 5.8515 -1.1726 0
M  V30 15 O -0.8549 6.0047 -4.1679 0
M  V30 16 O 0.2833 5.56 -2.2793 0
M  V30 17 O 0.5841 -1.3207 -1.3341 0
M  V30 18 C 1.504 -0.4371 0.7746 0 CFG=2
M  V30 19 C -3.7939 4.8014 0.0527 0
M  V30 20 N 1.5693 -1.8192 1.2096 0
M  V30 21 C 0.5554 0.3559 1.6578 0
M  V30 22 N -4.8129 3.9787 -0.034 0
M  V30 23 N -3.2653 4.7086 1.3072 0
M  V30 24 C 2.6739 -2.5864 0.939 0
M  V30 25 C -0.8373 0.1927 1.5669 0
M  V30 26 C 1.0661 1.276 2.5875 0
M  V30 27 N -4.8965 3.3528 1.1879 0
M  V30 28 N -3.9535 3.788 2.0137 0
M  V30 29 C -2.141 5.3886 1.8876 0
M  V30 30 O 3.6795 -2.0961 0.4338 0
M  V30 31 N 2.5036 -3.9343 1.1604 0
M  V30 32 C -1.6997 0.9796 2.3325 0
M  V30 33 C 0.2032 2.0503 3.3656 0
M  V30 34 C 3.5725 -4.6824 1.6498 0
M  V30 35 C 1.2436 -4.5929 0.8539 0
M  V30 36 C -1.1705 1.9107 3.217 0
M  V30 37 O 4.6039 -4.215 2.1196 0
M  V30 38 C 3.3957 -6.228 1.6504 0
M  V30 39 C 1.5058 -5.8822 0.0928 0
M  V30 40 O -1.98 2.7236 3.9533 0
M  V30 41 O 4.157 -6.9245 2.3115 0
M  V30 42 N 2.3536 -6.7572 0.8821 0
M  V30 43 C 2.2403 -8.2007 0.7096 0
M  V30 44 C 2.9383 -8.6765 -0.5539 0
M  V30 45 H -0.9707 1.0357 -3.9958 0
M  V30 46 H -3.9106 2.433 -1.8173 0
M  V30 47 H -3.4334 1.9263 -3.4322 0
M  V30 48 H 1.3194 0.4312 -3.4166 0
M  V30 49 H 1.6692 1.6084 -0.7553 0
M  V30 50 H -3.325 5.5341 -3.5459 0
M  V30 51 H -4.474 4.5114 -2.7313 0
M  V30 52 H 0.6549 6.4232 -2.5547 0
M  V30 53 H 2.5093 0.0 0.8357 0
M  V30 54 H 0.8086 -2.1914 1.7552 0
M  V30 55 H -1.267 -0.5274 0.872 0
M  V30 56 H 2.1405 1.403 2.7098 0
M  V30 57 H -2.2001 5.3237 2.977 0
M  V30 58 H -1.2267 4.9087 1.5308 0
M  V30 59 H -2.1625 6.441 1.5955 0
M  V30 60 H -2.7738 0.8605 2.2185 0
M  V30 61 H 0.6022 2.7679 4.0771 0
M  V30 62 H 0.5962 -3.9426 0.2566 0
M  V30 63 H 0.743 -4.8034 1.8067 0
M  V30 64 H 0.5572 -6.3877 -0.1153 0
M  V30 65 H 2.0181 -5.6844 -0.8554 0
M  V30 66 H -2.8861 2.6648 3.5896 0
M  V30 67 H 1.1777 -8.4655 0.6859 0
M  V30 68 H 2.6822 -8.7085 1.5737 0
M  V30 69 H 4.0017 -8.4164 -0.5365 0
M  V30 70 H 2.4968 -8.219 -1.4451 0
M  V30 71 H 2.8518 -9.7631 -0.6501 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 2 26 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 5 8
M  V30 45 2 6 7
M  V30 46 2 27 28
M  V30 47 1 33 36
M  V30 48 1 39 42
M  V30 49 1 2 45
M  V30 50 1 3 46
M  V30 51 1 3 47
M  V30 52 1 5 48
M  V30 53 1 9 49
M  V30 54 1 10 50
M  V30 55 1 10 51
M  V30 56 1 16 52
M  V30 57 1 18 53
M  V30 58 1 20 54
M  V30 59 1 25 55
M  V30 60 1 26 56
M  V30 61 1 29 57
M  V30 62 1 29 58
M  V30 63 1 29 59
M  V30 64 1 32 60
M  V30 65 1 33 61
M  V30 66 1 35 62
M  V30 67 1 35 63
M  V30 68 1 39 64
M  V30 69 1 39 65
M  V30 70 1 40 66
M  V30 71 1 43 67
M  V30 72 1 43 68
M  V30 73 1 44 69
M  V30 74 1 44 70
M  V30 75 1 44 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01329

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O

$$$$
DB01336
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 96 102 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.96 1.8407 2.4015 0
M  V30 2 C -0.2208 1.563 3.0689 0
M  V30 3 C 1.6806 0.7877 1.8762 0
M  V30 4 C -0.5607 2.3656 4.1592 0
M  V30 5 C -1.0825 0.5355 2.6591 0
M  V30 6 C 2.0616 -0.3421 2.6064 0
M  V30 7 C 2.084 0.9233 0.5387 0
M  V30 8 O 0.31 3.3771 4.4606 0
M  V30 9 C -1.7235 2.0615 4.8701 0
M  V30 10 C -2.2771 0.2326 3.3366 0
M  V30 11 O 1.7254 -0.5208 3.9215 0
M  V30 12 C 2.7585 -1.3701 1.9777 0
M  V30 13 C 2.7953 -0.0998 -0.1086 0
M  V30 14 C -0.0018 4.2105 5.5703 0
M  V30 15 C -2.5525 0.979 4.4957 0
M  V30 16 C -3.1424 -0.956 2.8867 0 CFG=1
M  V30 17 C 2.629 0.2 4.7635 0
M  V30 18 C 3.1272 -1.2464 0.6359 0
M  V30 19 C 3.3126 -0.0058 -1.5372 0
M  V30 20 C -3.7161 0.6386 5.3855 0
M  V30 21 N -4.4562 -1.1583 3.7615 0 CHG=1
M  V30 22 C -3.5294 -0.9571 1.3636 0
M  V30 23 C 2.5038 0.8531 -2.5711 0 CFG=1
M  V30 24 C -4.1338 -0.8179 5.228 0
M  V30 25 C -5.63 -0.3063 3.2772 0
M  V30 26 C -4.8813 -2.6317 3.7309 0
M  V30 27 C -2.413 -1.1866 0.368 0
M  V30 28 N 3.4468 1.9936 -3.1655 0 CHG=1
M  V30 29 C 1.7445 0.0671 -3.655 0
M  V30 30 C -1.5546 -2.2898 0.4681 0
M  V30 31 C -2.2019 -0.2555 -0.6625 0
M  V30 32 C 2.6547 2.7458 -4.2457 0
M  V30 33 C 3.8024 3.0162 -2.0799 0
M  V30 34 C 4.7461 1.4382 -3.7607 0
M  V30 35 C 1.0007 -1.0944 -3.3538 0
M  V30 36 C 1.6588 0.5463 -4.9818 0
M  V30 37 C -0.4486 -2.3968 -0.3782 0
M  V30 38 C -1.1055 -0.3744 -1.5196 0
M  V30 39 C 2.3078 1.8358 -5.4137 0
M  V30 40 O 0.9669 -1.5697 -2.0625 0
M  V30 41 C 0.3331 -1.8276 -4.3542 0
M  V30 42 C 0.9587 -0.1794 -5.9729 0
M  V30 43 C -0.2132 -1.434 -1.3608 0
M  V30 44 O -0.3489 -2.965 -3.9897 0
M  V30 45 C 0.2939 -1.3655 -5.6715 0
M  V30 46 C 0.3871 -4.1338 -4.3516 0
M  V30 47 O -0.4225 -2.1144 -6.5623 0
M  V30 48 C -0.4936 -1.6682 -7.9105 0
M  V30 49 H -0.7625 -0.0573 1.8128 0
M  V30 50 H 1.8155 1.8464 0.0366 0
M  V30 51 H -1.9939 2.6371 5.7523 0
M  V30 52 H 3.0311 -2.2622 2.5364 0
M  V30 53 H -0.952 4.7326 5.4171 0
M  V30 54 H 0.7847 4.9667 5.652 0
M  V30 55 H -0.0106 3.6363 6.5025 0
M  V30 56 H -2.5434 -1.848 3.1117 0
M  V30 57 H 3.6535 -0.1687 4.6424 0
M  V30 58 H 2.3267 0.0282 5.8009 0
M  V30 59 H 2.5893 1.2776 4.5741 0
M  V30 60 H 3.6906 -2.0597 0.1792 0
M  V30 61 H 3.4454 -1.0183 -1.9401 0
M  V30 62 H 4.331 0.3714 -1.4123 0
M  V30 63 H -3.4346 0.7939 6.4346 0
M  V30 64 H -4.5472 1.3201 5.1742 0
M  V30 65 H -4.0153 -9.0E-4 1.1291 0
M  V30 66 H -4.2685 -1.7374 1.1528 0
M  V30 67 H 1.7184 1.4229 -2.0623 0
M  V30 68 H -3.3326 -1.4972 5.5458 0
M  V30 69 H -5.0288 -1.0291 5.825 0
M  V30 70 H -6.4149 -0.3356 4.0392 0
M  V30 71 H -5.2879 0.7182 3.1139 0
M  V30 72 H -6.0152 -0.7281 2.3449 0
M  V30 73 H -5.1415 -2.9104 2.7079 0
M  V30 74 H -5.7534 -2.7504 4.3814 0
M  V30 75 H -4.0498 -3.2422 4.0948 0
M  V30 76 H -1.7021 -3.0594 1.2216 0
M  V30 77 H -2.8711 0.5939 -0.7904 0
M  V30 78 H 3.2626 3.5933 -4.5834 0
M  V30 79 H 1.7482 3.136 -3.7658 0
M  V30 80 H 2.874 3.4274 -1.6736 0
M  V30 81 H 4.3813 2.5273 -1.294 0
M  V30 82 H 4.3998 3.8093 -2.5401 0
M  V30 83 H 5.4418 1.1966 -2.954 0
M  V30 84 H 4.5226 0.5428 -4.3448 0
M  V30 85 H 5.191 2.213 -4.3926 0
M  V30 86 H 0.24 -3.231 -0.2649 0
M  V30 87 H -0.9618 0.379 -2.2868 0
M  V30 88 H 3.2031 1.6019 -6.0015 0
M  V30 89 H 1.6266 2.3849 -6.0759 0
M  V30 90 H 0.9368 0.2175 -6.9856 0
M  V30 91 H 0.3988 -4.2808 -5.4358 0
M  V30 92 H -0.1142 -4.9955 -3.9009 0
M  V30 93 H 1.4107 -4.0972 -3.9616 0
M  V30 94 H -0.9895 -0.6943 -7.9769 0
M  V30 95 H -1.0971 -2.3891 -8.4702 0
M  V30 96 H 0.5005 -1.6382 -8.3679 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 2 29 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 2 31 38
M  V30 38 1 32 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 2 36 42
M  V30 42 2 37 43
M  V30 43 1 41 44
M  V30 44 2 41 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 47 48
M  V30 48 1 10 15
M  V30 49 1 13 18
M  V30 50 1 21 24
M  V30 51 1 36 39
M  V30 52 1 38 43
M  V30 53 1 40 43
M  V30 54 1 42 45
M  V30 55 1 5 49
M  V30 56 1 7 50
M  V30 57 1 9 51
M  V30 58 1 12 52
M  V30 59 1 14 53
M  V30 60 1 14 54
M  V30 61 1 14 55
M  V30 62 1 16 56
M  V30 63 1 17 57
M  V30 64 1 17 58
M  V30 65 1 17 59
M  V30 66 1 18 60
M  V30 67 1 19 61
M  V30 68 1 19 62
M  V30 69 1 20 63
M  V30 70 1 20 64
M  V30 71 1 22 65
M  V30 72 1 22 66
M  V30 73 1 23 67
M  V30 74 1 24 68
M  V30 75 1 24 69
M  V30 76 1 25 70
M  V30 77 1 25 71
M  V30 78 1 25 72
M  V30 79 1 26 73
M  V30 80 1 26 74
M  V30 81 1 26 75
M  V30 82 1 30 76
M  V30 83 1 31 77
M  V30 84 1 32 78
M  V30 85 1 32 79
M  V30 86 1 33 80
M  V30 87 1 33 81
M  V30 88 1 33 82
M  V30 89 1 34 83
M  V30 90 1 34 84
M  V30 91 1 34 85
M  V30 92 1 37 86
M  V30 93 1 38 87
M  V30 94 1 39 88
M  V30 95 1 39 89
M  V30 96 1 42 90
M  V30 97 1 46 91
M  V30 98 1 46 92
M  V30 99 1 46 93
M  V30 100 1 48 94
M  V30 101 1 48 95
M  V30 102 1 48 96
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01336

>  <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

$$$$
DB01200
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 89 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.5898 5.8343 7.0531 0
M  V30 2 C 2.1023 4.0941 6.4775 0
M  V30 3 N 1.8664 3.0324 7.3147 0
M  V30 4 C 1.9285 3.6718 5.1838 0
M  V30 5 C 1.5418 1.9131 6.5797 0
M  V30 6 C 1.5809 2.3031 5.2502 0
M  V30 7 C 2.0436 4.3319 3.8523 0
M  V30 8 C 1.2202 0.6058 6.9499 0
M  V30 9 C 1.3027 1.4068 4.2101 0
M  V30 10 C 1.2103 3.5542 2.7623 0 CFG=2
M  V30 11 C 0.9333 -0.2941 5.911 0
M  V30 12 C 1.3879 2.0051 2.8586 0
M  V30 13 C 0.971 0.0939 4.564 0
M  V30 14 N 1.5215 4.0934 1.4007 0
M  V30 15 C 1.6278 1.2389 1.7782 0
M  V30 16 C 0.9687 3.2051 0.3579 0
M  V30 17 C 0.9829 5.4452 1.22 0
M  V30 18 C 1.6545 1.8299 0.3918 0 CFG=2
M  V30 19 C 0.947 0.8641 -0.5627 0
M  V30 20 O -0.2408 0.9581 -0.8584 0
M  V30 21 N 1.7568 -0.1551 -1.0131 0
M  V30 22 C 1.3191 -1.2486 -1.8746 0 CFG=2
M  V30 23 O 0.8113 -0.7013 -3.1003 0
M  V30 24 C 0.1455 -2.0259 -1.255 0
M  V30 25 C 2.5338 -2.1657 -2.2093 0
M  V30 26 C -0.5899 -0.9659 -3.1698 0 CFG=1
M  V30 27 O 0.1621 -2.7015 -0.239 0
M  V30 28 N -0.9404 -1.7674 -2.0487 0
M  V30 29 C 2.2343 -3.2054 -3.2949 0
M  V30 30 C 3.1377 -2.872 -0.9878 0
M  V30 31 O -1.3047 0.2421 -3.1067 0
M  V30 32 C -0.9466 -1.7467 -4.4508 0 CFG=1
M  V30 33 C -2.2769 -2.3562 -1.9188 0 CFG=2
M  V30 34 N -2.3046 -2.2889 -4.4284 0
M  V30 35 C -0.9039 -0.9701 -5.7654 0
M  V30 36 C -2.968 -2.6752 -3.2842 0
M  V30 37 C -3.2253 -1.4572 -1.0943 0
M  V30 38 C -2.9036 -2.2975 -5.7469 0
M  V30 39 C -1.7855 -1.8299 -6.6739 0
M  V30 40 O -4.0777 -3.2075 -3.3344 0
M  V30 41 C -2.8357 -1.2505 0.3831 0
M  V30 42 C -2.961 -2.5392 1.1973 0
M  V30 43 C -3.7205 -0.1659 1.0051 0
M  V30 44 H 1.9261 3.0702 8.3217 0
M  V30 45 H 3.102 4.3588 3.563 0
M  V30 46 H 1.6902 5.3656 3.9308 0
M  V30 47 H 1.1863 0.2934 7.988 0
M  V30 48 H 0.1429 3.7314 2.9709 0
M  V30 49 H 0.6695 -1.3209 6.1581 0
M  V30 50 H 0.7228 -0.6379 3.8001 0
M  V30 51 H 1.7987 0.1706 1.874 0
M  V30 52 H 1.1428 3.6407 -0.635 0
M  V30 53 H -0.1208 3.1154 0.473 0
M  V30 54 H 1.4565 6.1589 1.9004 0
M  V30 55 H 1.1981 5.8112 0.2094 0
M  V30 56 H -0.1016 5.4832 1.3721 0
M  V30 57 H 2.7006 1.934 0.0758 0
M  V30 58 H 2.7254 -0.1468 -0.7261 0
M  V30 59 H 3.3205 -1.5186 -2.6243 0
M  V30 60 H 3.1097 -3.8385 -3.4771 0
M  V30 61 H 1.9895 -2.7216 -4.2449 0
M  V30 62 H 1.4036 -3.8588 -3.01 0
M  V30 63 H 4.0863 -3.3492 -1.2586 0
M  V30 64 H 3.3485 -2.1746 -0.1719 0
M  V30 65 H 2.4797 -3.6583 -0.6061 0
M  V30 66 H -1.1503 0.5556 -2.1911 0
M  V30 67 H -0.2897 -2.6209 -4.5401 0
M  V30 68 H -2.1574 -3.322 -1.415 0
M  V30 69 H 0.1124 -0.8549 -6.1521 0
M  V30 70 H -1.3507 0.0254 -5.6617 0
M  V30 71 H -3.2971 -0.4776 -1.584 0
M  V30 72 H -4.2412 -1.8735 -1.127 0
M  V30 73 H -3.276 -3.2958 -5.9943 0
M  V30 74 H -3.7452 -1.5964 -5.7422 0
M  V30 75 H -1.2126 -2.6933 -7.0329 0
M  V30 76 H -2.1615 -1.2847 -7.5439 0
M  V30 77 H -1.8015 -0.8978 0.4467 0
M  V30 78 H -2.2826 -3.3151 0.8333 0
M  V30 79 H -3.9811 -2.936 1.157 0
M  V30 80 H -2.7124 -2.3575 2.2487 0
M  V30 81 H -3.6103 0.7813 0.4667 0
M  V30 82 H -4.7779 -0.4507 0.9793 0
M  V30 83 H -3.4422 0.0119 2.0494 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 37 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 2 5 6
M  V30 44 1 10 12
M  V30 45 1 11 13
M  V30 46 1 16 18
M  V30 47 1 26 28
M  V30 48 1 34 36
M  V30 49 1 38 39
M  V30 50 1 3 44
M  V30 51 1 7 45
M  V30 52 1 7 46
M  V30 53 1 8 47
M  V30 54 1 10 48
M  V30 55 1 11 49
M  V30 56 1 13 50
M  V30 57 1 15 51
M  V30 58 1 16 52
M  V30 59 1 16 53
M  V30 60 1 17 54
M  V30 61 1 17 55
M  V30 62 1 17 56
M  V30 63 1 18 57
M  V30 64 1 21 58
M  V30 65 1 25 59
M  V30 66 1 29 60
M  V30 67 1 29 61
M  V30 68 1 29 62
M  V30 69 1 30 63
M  V30 70 1 30 64
M  V30 71 1 30 65
M  V30 72 1 31 66
M  V30 73 1 32 67
M  V30 74 1 33 68
M  V30 75 1 35 69
M  V30 76 1 35 70
M  V30 77 1 37 71
M  V30 78 1 37 72
M  V30 79 1 38 73
M  V30 80 1 38 74
M  V30 81 1 39 75
M  V30 82 1 39 76
M  V30 83 1 41 77
M  V30 84 1 42 78
M  V30 85 1 42 79
M  V30 86 1 42 80
M  V30 87 1 43 81
M  V30 88 1 43 82
M  V30 89 1 43 83
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 10 18 22 26 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01200

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C

$$$$
DB01167
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 93 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.8296 8.5914 -0.2423 0
M  V30 2 C -6.3042 8.5288 -1.9043 0
M  V30 3 C -6.7357 7.3443 -2.5355 0
M  V30 4 C -6.264 9.7452 -2.5989 0
M  V30 5 C -7.1449 7.4435 -3.8846 0
M  V30 6 C -6.8064 5.9847 -1.83 0 CFG=2
M  V30 7 C -6.6618 9.8027 -3.9295 0
M  V30 8 C -7.1069 8.6576 -4.5752 0
M  V30 9 O -5.5436 5.7465 -1.1581 0
M  V30 10 O -6.9793 4.9292 -2.8055 0
M  V30 11 C -7.9253 5.8852 -0.7736 0
M  V30 12 Cl -6.6111 11.299 -4.7751 0
M  V30 13 C -4.8393 4.8207 -1.9893 0 CFG=2
M  V30 14 C -5.9495 3.9746 -2.5499 0
M  V30 15 N -9.2374 6.2414 -1.2597 0
M  V30 16 C -3.8057 4.0339 -1.1964 0
M  V30 17 N -10.0709 5.3139 -1.7661 0
M  V30 18 C -9.8483 7.4561 -1.1912 0
M  V30 19 O -3.1801 3.0923 -2.065 0
M  V30 20 C -11.1539 6.0488 -2.031 0
M  V30 21 N -11.0584 7.368 -1.6923 0
M  V30 22 C -2.2304 2.2782 -1.5168 0
M  V30 23 C -1.7825 2.3035 -0.2015 0
M  V30 24 C -1.6788 1.3475 -2.3917 0
M  V30 25 C -0.7956 1.4006 0.2256 0
M  V30 26 C -0.693 0.4518 -1.956 0
M  V30 27 C -0.2232 0.4513 -0.635 0
M  V30 28 N 0.7495 -0.4328 -0.2045 0
M  V30 29 C 0.9087 -0.776 1.2187 0
M  V30 30 C 1.6711 -1.0889 -1.1472 0
M  V30 31 C 1.5381 -2.1755 1.4169 0
M  V30 32 C 3.0143 -1.4705 -0.4807 0
M  V30 33 N 2.826 -2.3106 0.7146 0
M  V30 34 C 3.7983 -3.1955 1.1429 0
M  V30 35 C 5.1463 -3.0438 0.789 0
M  V30 36 C 3.4939 -4.2968 1.9549 0
M  V30 37 C 6.1386 -3.9371 1.2229 0
M  V30 38 C 4.4769 -5.198 2.3927 0
M  V30 39 C 5.8138 -5.0268 2.0339 0
M  V30 40 N 6.8069 -5.9171 2.4785 0
M  V30 41 C 6.6596 -7.2552 2.7931 0
M  V30 42 C 8.1112 -5.6418 2.6965 0
M  V30 43 O 5.6556 -7.951 2.7552 0
M  V30 44 N 7.9443 -7.6792 3.1715 0
M  V30 45 N 8.8366 -6.634 3.1057 0
M  V30 46 C 8.3151 -9.0139 3.611 0 CFG=1
M  V30 47 C 9.4502 -9.608 2.7614 0
M  V30 48 C 8.6986 -8.996 5.0909 0
M  V30 49 C 9.057 -9.7894 1.3011 0
M  V30 50 H -5.9259 10.6501 -2.0991 0
M  V30 51 H -7.5111 6.5656 -4.4181 0
M  V30 52 H -7.4301 8.697 -5.6127 0
M  V30 53 H -7.991 4.8582 -0.3916 0
M  V30 54 H -7.7204 6.5152 0.0983 0
M  V30 55 H -4.3528 5.3841 -2.7957 0
M  V30 56 H -6.3343 3.2512 -1.8226 0
M  V30 57 H -5.6789 3.4515 -3.4706 0
M  V30 58 H -4.2964 3.5237 -0.3574 0
M  V30 59 H -3.0659 4.7344 -0.789 0
M  V30 60 H -9.3851 8.3434 -0.7824 0
M  V30 61 H -12.038 5.6116 -2.4771 0
M  V30 62 H -2.1664 3.012 0.5244 0
M  V30 63 H -2.0169 1.3077 -3.424 0
M  V30 64 H -0.463 1.4765 1.2574 0
M  V30 65 H -0.3168 -0.2674 -2.6777 0
M  V30 66 H 1.5406 -0.0183 1.6981 0
M  V30 67 H -0.0623 -0.7824 1.7286 0
M  V30 68 H 1.9051 -0.4258 -1.9889 0
M  V30 69 H 1.1894 -1.9898 -1.5465 0
M  V30 70 H 1.6658 -2.3224 2.4963 0
M  V30 71 H 0.8488 -2.9444 1.0472 0
M  V30 72 H 3.612 -1.9956 -1.2355 0
M  V30 73 H 3.553 -0.5595 -0.1925 0
M  V30 74 H 5.4619 -2.2047 0.1745 0
M  V30 75 H 2.4676 -4.4984 2.2508 0
M  V30 76 H 7.1582 -3.761 0.8921 0
M  V30 77 H 4.1645 -6.0287 3.0215 0
M  V30 78 H 8.4865 -4.6234 2.5361 0
M  V30 79 H 7.4309 -9.655 3.5072 0
M  V30 80 H 9.7325 -10.5873 3.1669 0
M  V30 81 H 10.3426 -8.9727 2.8144 0
M  V30 82 H 8.9129 -10.0076 5.4508 0
M  V30 83 H 7.8835 -8.5865 5.6977 0
M  V30 84 H 9.5854 -8.3774 5.2673 0
M  V30 85 H 8.1708 -10.4255 1.2101 0
M  V30 86 H 9.8735 -10.2648 0.7484 0
M  V30 87 H 8.8432 -8.8294 0.8214 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 2 36 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 44 46
M  V30 46 1 46 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 7 8
M  V30 50 1 13 14
M  V30 51 1 20 21
M  V30 52 1 26 27
M  V30 53 1 32 33
M  V30 54 1 38 39
M  V30 55 1 44 45
M  V30 56 1 4 50
M  V30 57 1 5 51
M  V30 58 1 8 52
M  V30 59 1 11 53
M  V30 60 1 11 54
M  V30 61 1 13 55
M  V30 62 1 14 56
M  V30 63 1 14 57
M  V30 64 1 16 58
M  V30 65 1 16 59
M  V30 66 1 18 60
M  V30 67 1 20 61
M  V30 68 1 23 62
M  V30 69 1 24 63
M  V30 70 1 25 64
M  V30 71 1 26 65
M  V30 72 1 29 66
M  V30 73 1 29 67
M  V30 74 1 30 68
M  V30 75 1 30 69
M  V30 76 1 31 70
M  V30 77 1 31 71
M  V30 78 1 32 72
M  V30 79 1 32 73
M  V30 80 1 35 74
M  V30 81 1 36 75
M  V30 82 1 37 76
M  V30 83 1 38 77
M  V30 84 1 42 78
M  V30 85 1 46 79
M  V30 86 1 47 80
M  V30 87 1 47 81
M  V30 88 1 48 82
M  V30 89 1 48 83
M  V30 90 1 48 84
M  V30 91 1 49 85
M  V30 92 1 49 86
M  V30 93 1 49 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01167

>  <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

$$$$
DB01661
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.247 2.1637 -0.915 0 CFG=1
M  V30 2 O 2.7604 3.5667 -0.8173 0
M  V30 3 O 2.952 1.1445 0.0749 0
M  V30 4 O 0.6877 1.9813 -0.6633 0
M  V30 5 O 2.4584 1.525 -2.3616 0
M  V30 6 P 4.524 1.1868 0.3034 0 CFG=2
M  V30 7 P -0.0256 2.6426 0.584 0
M  V30 8 O 5.3651 0.7881 -0.8601 0
M  V30 9 O 4.7329 0.2685 1.6113 0
M  V30 10 O 4.8181 2.6641 0.8475 0
M  V30 11 O 0.7953 2.9049 1.7965 0
M  V30 12 O -1.2907 1.7135 0.8902 0
M  V30 13 O -0.7389 3.9544 0.0186 0
M  V30 14 C 4.1835 0.6866 2.8531 0
M  V30 15 C 3.1422 -0.3027 3.3635 0 CFG=1
M  V30 16 O 1.9168 -0.1806 2.6187 0
M  V30 17 C 3.521 -1.7721 3.2276 0 CFG=1
M  V30 18 C 1.191 -1.4191 2.8102 0 CFG=2
M  V30 19 O 4.4493 -2.2198 4.208 0
M  V30 20 C 2.1651 -2.4431 3.4161 0 CFG=2
M  V30 21 N 0.6133 -1.7759 1.5333 0
M  V30 22 O 1.9142 -2.6113 4.8224 0
M  V30 23 C -0.6891 -1.5796 1.1607 0
M  V30 24 C 1.2675 -2.2951 0.445 0
M  V30 25 N -1.6764 -1.0322 1.916 0
M  V30 26 C -0.7595 -2.0379 -0.1383 0
M  V30 27 N 0.4578 -2.4894 -0.5752 0
M  V30 28 C -2.7775 -0.925 1.2227 0
M  V30 29 C -2.0146 -1.948 -0.8634 0
M  V30 30 N -2.9684 -1.2346 -0.1294 0
M  V30 31 N -2.0812 -2.4955 -2.0323 0
M  V30 32 C -4.2195 -0.7878 -0.7653 0 CFG=2
M  V30 33 O -4.1717 -0.9607 -2.2044 0
M  V30 34 C -4.5338 0.7038 -0.5473 0 CFG=2
M  V30 35 C -4.0596 0.3395 -2.8352 0 CFG=1
M  V30 36 O -5.9517 0.9362 -0.6215 0
M  V30 37 C -3.8469 1.3653 -1.7238 0 CFG=1
M  V30 38 C -2.9206 0.3219 -3.8605 0
M  V30 39 O -4.455 2.6239 -2.0086 0
M  V30 40 O -1.678 0.2856 -3.1765 0
M  V30 41 P -0.4053 -0.4132 -3.8472 0
M  V30 42 O 0.8731 -0.2715 -3.0889 0
M  V30 43 O -0.3528 0.2524 -5.2989 0
M  V30 44 O -0.8655 -1.8975 -4.1824 0
M  V30 45 H 1.9591 0.6808 -2.5113 0
M  V30 46 H 4.6705 3.3497 0.1595 0
M  V30 47 H -1.0446 0.9962 1.5146 0
M  V30 48 H -0.8102 4.6339 0.7143 0
M  V30 49 H 5.0143 0.749 3.563 0
M  V30 50 H 3.7311 1.6797 2.7698 0
M  V30 51 H 2.9203 -0.0476 4.4083 0
M  V30 52 H 3.9022 -2.0084 2.2283 0
M  V30 53 H 0.3724 -1.2141 3.5094 0
M  V30 54 H 5.329 -1.8903 3.9424 0
M  V30 55 H 2.1147 -3.4392 2.9672 0
M  V30 56 H 2.7828 -2.853 5.2094 0
M  V30 57 H 2.3277 -2.5119 0.4385 0
M  V30 58 H -3.6781 -0.5283 1.7217 0
M  V30 59 H -3.0413 -2.3296 -2.3841 0
M  V30 60 H -5.0383 -1.4181 -0.4002 0
M  V30 61 H -4.2049 1.1246 0.4051 0
M  V30 62 H -5.0035 0.5176 -3.3641 0
M  V30 63 H -6.0397 1.8516 -0.9652 0
M  V30 64 H -2.7919 1.5243 -1.4795 0
M  V30 65 H -2.9449 1.2309 -4.4694 0
M  V30 66 H -3.0194 -0.55 -4.5143 0
M  V30 67 H -3.7993 3.1527 -2.5023 0
M  V30 68 H 0.4634 -0.0108 -5.7616 0
M  V30 69 H -1.0636 -2.3854 -3.3382 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 41 44
M  V30 44 1 18 20
M  V30 45 1 26 27
M  V30 46 1 29 30
M  V30 47 1 35 37
M  V30 48 1 5 45
M  V30 49 1 10 46
M  V30 50 1 12 47
M  V30 51 1 13 48
M  V30 52 1 14 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 17 52
M  V30 56 1 18 53
M  V30 57 1 19 54
M  V30 58 1 20 55
M  V30 59 1 22 56
M  V30 60 1 24 57
M  V30 61 1 28 58
M  V30 62 1 31 59
M  V30 63 1 32 60
M  V30 64 1 34 61
M  V30 65 1 35 62
M  V30 66 1 36 63
M  V30 67 1 37 64
M  V30 68 1 38 65
M  V30 69 1 38 66
M  V30 70 1 39 67
M  V30 71 1 43 68
M  V30 72 1 44 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 15 17 18 20 32 34 35 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01661

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

$$$$
DB01690
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.5764 -4.9489 1.8125 0
M  V30 2 O -0.6609 -6.0709 2.7874 0
M  V30 3 O -1.6915 -3.823 1.9724 0
M  V30 4 O 0.7883 -4.1458 1.7563 0
M  V30 5 O -0.789 -5.4346 0.2934 0
M  V30 6 P -2.0248 -2.8003 0.807 0 CFG=2
M  V30 7 P 2.2167 -4.8309 1.7047 0 CFG=2
M  V30 8 O -0.8509 -2.1855 0.1157 0
M  V30 9 O -3.0519 -1.7541 1.4638 0
M  V30 10 O -2.976 -3.637 -0.1679 0
M  V30 11 O 2.6352 -5.6106 2.9013 0
M  V30 12 O 3.2415 -3.6877 1.2484 0
M  V30 13 O 2.1301 -5.7627 0.3979 0
M  V30 14 C -2.5061 -0.6775 2.2116 0
M  V30 15 C 2.9142 -2.7806 0.203 0
M  V30 16 C -2.7565 0.6516 1.5021 0 CFG=1
M  V30 17 C 2.3116 -1.4997 0.7768 0 CFG=1
M  V30 18 O -2.058 0.7215 0.2375 0
M  V30 19 C -4.2173 0.9119 1.1517 0 CFG=1
M  V30 20 O 3.215 -0.8652 1.7076 0
M  V30 21 C 2.0322 -0.4357 -0.2782 0 CFG=1
M  V30 22 C -2.7956 1.6622 -0.6025 0 CFG=2
M  V30 23 O -5.0103 1.302 2.2663 0
M  V30 24 C -4.066 2.059 0.1649 0 CFG=2
M  V30 25 C 2.971 0.5691 1.6467 0 CFG=2
M  V30 26 O 0.9126 -0.6734 -1.1104 0
M  V30 27 C 1.8626 0.7906 0.6028 0 CFG=2
M  V30 28 N -3.0736 1.0491 -1.8887 0
M  V30 29 O -3.858 3.2803 0.8967 0
M  V30 30 N 4.2156 1.2431 1.3242 0
M  V30 31 O 0.5703 0.7544 1.2359 0
M  V30 32 C -3.5734 1.7182 -2.974 0
M  V30 33 C -2.9009 -0.2557 -2.2602 0
M  V30 34 C 4.3844 2.6012 1.2991 0
M  V30 35 C 5.4225 0.6748 1.0143 0
M  V30 36 N -3.8878 3.0202 -3.0586 0
M  V30 37 C -3.7001 0.7576 -3.9633 0
M  V30 38 N -3.2855 -0.4748 -3.5011 0
M  V30 39 N 3.4644 3.5453 1.5529 0
M  V30 40 C 5.7084 2.7925 0.9407 0
M  V30 41 N 6.3437 1.5807 0.7561 0
M  V30 42 C -4.3601 3.3201 -4.2858 0
M  V30 43 C -4.2092 1.19 -5.1995 0
M  V30 44 C 3.9964 4.7783 1.4218 0
M  V30 45 C 6.1455 4.1235 0.8321 0
M  V30 46 N -4.5377 2.4952 -5.3408 0
M  V30 47 N -4.3918 0.3496 -6.2734 0
M  V30 48 N 5.2593 5.1155 1.0809 0
M  V30 49 N 7.4315 4.4667 0.4843 0
M  V30 50 H -0.212 -6.2049 0.0996 0
M  V30 51 H -2.4676 -4.2879 -0.6926 0
M  V30 52 H 2.8978 -6.3715 0.3954 0
M  V30 53 H -2.9909 -0.6784 3.1931 0
M  V30 54 H -1.4332 -0.8316 2.3679 0
M  V30 55 H 3.8515 -2.5555 -0.316 0
M  V30 56 H 2.2335 -3.252 -0.5134 0
M  V30 57 H -2.3613 1.4497 2.1445 0
M  V30 58 H 1.41 -1.7495 1.3448 0
M  V30 59 H -4.6818 0.0565 0.6471 0
M  V30 60 H 2.9089 -0.2977 -0.9227 0
M  V30 61 H -2.136 2.518 -0.7863 0
M  V30 62 H -5.2774 0.4888 2.7339 0
M  V30 63 H -4.9557 2.2052 -0.4544 0
M  V30 64 H 2.6732 0.8968 2.6492 0
M  V30 65 H 0.2302 -1.1685 -0.6007 0
M  V30 66 H 1.9273 1.7308 0.0483 0
M  V30 67 H -4.5112 3.2548 1.6271 0
M  V30 68 H -0.0915 0.7815 0.5117 0
M  V30 69 H -2.493 -1.0047 -1.5971 0
M  V30 70 H 5.5781 -0.397 0.9922 0
M  V30 71 H -4.6354 4.3586 -4.4481 0
M  V30 72 H 3.3228 5.6092 1.6134 0
M  V30 73 H -4.1389 -0.6236 -6.1843 0
M  V30 74 H -4.7514 0.7401 -7.1291 0
M  V30 75 H 8.1044 3.7354 0.3058 0
M  V30 76 H 7.6687 5.4442 0.4355 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 2 35 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 1 39 44
M  V30 44 2 40 45
M  V30 45 2 42 46
M  V30 46 1 43 47
M  V30 47 2 44 48
M  V30 48 1 45 49
M  V30 49 1 22 24
M  V30 50 1 25 27
M  V30 51 1 37 38
M  V30 52 1 40 41
M  V30 53 1 43 46
M  V30 54 1 45 48
M  V30 55 1 5 50
M  V30 56 1 10 51
M  V30 57 1 13 52
M  V30 58 1 14 53
M  V30 59 1 14 54
M  V30 60 1 15 55
M  V30 61 1 15 56
M  V30 62 1 16 57
M  V30 63 1 17 58
M  V30 64 1 19 59
M  V30 65 1 21 60
M  V30 66 1 22 61
M  V30 67 1 23 62
M  V30 68 1 24 63
M  V30 69 1 25 64
M  V30 70 1 26 65
M  V30 71 1 27 66
M  V30 72 1 29 67
M  V30 73 1 31 68
M  V30 74 1 33 69
M  V30 75 1 35 70
M  V30 76 1 42 71
M  V30 77 1 44 72
M  V30 78 1 47 73
M  V30 79 1 47 74
M  V30 80 1 49 75
M  V30 81 1 49 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 6 7 16 17 19 21 22 24 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01690

>  <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

$$$$
DB01578
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.6168 3.7912 0.4115 0
M  V30 2 C 2.7764 2.808 -0.0892 0
M  V30 3 C 1.6702 2.8606 0.79 0
M  V30 4 C 2.6939 2.1006 -1.3079 0
M  V30 5 N 1.7698 3.5548 2.0271 0
M  V30 6 C 0.4775 2.1884 0.4375 0
M  V30 7 N 3.8405 2.0001 -2.1281 0
M  V30 8 C 1.4795 1.4911 -1.6826 0
M  V30 9 C 1.4328 4.8954 2.1954 0
M  V30 10 C 2.2603 2.811 3.1798 0
M  V30 11 I -1.1845 2.167 1.7945 0
M  V30 12 C 0.3835 1.5213 -0.8008 0
M  V30 13 C 4.5683 0.8244 -2.1911 0
M  V30 14 I 1.2812 0.6146 -3.6271 0
M  V30 15 O 1.542 5.4686 3.2808 0
M  V30 16 C 0.9232 5.6451 0.986 0
M  V30 17 C -0.8854 0.8802 -1.189 0
M  V30 18 O 4.2753 -0.2034 -1.5877 0
M  V30 19 C 5.8017 0.9318 -3.0457 0
M  V30 20 O -1.7653 1.5365 -1.7276 0
M  V30 21 N -0.9761 -0.457 -0.8965 0
M  V30 22 C -2.2403 -1.1944 -0.9981 0 CFG=1
M  V30 23 C -2.6269 -1.3737 -2.4614 0
M  V30 24 C -2.1185 -2.5766 -0.3159 0 CFG=1
M  V30 25 O -3.4475 -2.2034 -2.8509 0
M  V30 26 O -1.1734 -2.4797 0.7794 0
M  V30 27 C -3.4706 -3.0757 0.241 0 CFG=2
M  V30 28 O -3.9717 -2.1332 1.2039 0
M  V30 29 C -3.3685 -4.444 0.9395 0 CFG=2
M  V30 30 O -2.521 -5.3402 0.2128 0
M  V30 31 C -4.75 -5.0875 1.1104 0
M  V30 32 O -4.5805 -6.3577 1.7493 0
M  V30 33 H 4.2647 2.8588 -2.4598 0
M  V30 34 H 2.4828 1.7713 2.9218 0
M  V30 35 H 3.1645 3.2963 3.5606 0
M  V30 36 H 1.5041 2.838 3.971 0
M  V30 37 H 1.6744 5.6555 0.1934 0
M  V30 38 H -0.0025 5.1983 0.6173 0
M  V30 39 H 0.7121 6.6813 1.2679 0
M  V30 40 H 5.6533 1.6467 -3.86 0
M  V30 41 H 6.0281 -0.0455 -3.4802 0
M  V30 42 H 6.6401 1.2598 -2.4258 0
M  V30 43 H -0.2471 -0.9133 -0.3544 0
M  V30 44 H -3.0026 -0.5612 -0.5309 0
M  V30 45 H -2.2075 -0.6429 -3.1726 0
M  V30 46 H -1.7019 -3.2982 -1.0294 0
M  V30 47 H -0.8927 -3.4003 0.9582 0
M  V30 48 H -4.1992 -3.1335 -0.574 0
M  V30 49 H -3.2021 -1.845 1.7347 0
M  V30 50 H -2.9188 -4.3316 1.9337 0
M  V30 51 H -2.819 -6.2403 0.4638 0
M  V30 52 H -5.4289 -4.4707 1.7073 0
M  V30 53 H -5.2087 -5.2832 0.1361 0
M  V30 54 H -4.5525 -6.1926 2.7089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 8 12
M  V30 33 1 7 33
M  V30 34 1 10 34
M  V30 35 1 10 35
M  V30 36 1 10 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 16 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 21 43
M  V30 44 1 22 44
M  V30 45 1 23 45
M  V30 46 1 24 46
M  V30 47 1 26 47
M  V30 48 1 27 48
M  V30 49 1 28 49
M  V30 50 1 29 50
M  V30 51 1 30 51
M  V30 52 1 31 52
M  V30 53 1 31 53
M  V30 54 1 32 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 22 24 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01578

>  <SMILES>
CN(C(C)=O)C1=C(I)C(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(I)C(NC(C)=O)=C1I

$$$$
DB01362
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -1.3895 -2.2893 2.9442 0
M  V30 2 C -0.2486 -1.0528 1.5958 0
M  V30 3 C -0.33 0.3616 1.6792 0
M  V30 4 C 0.6062 -1.6634 0.6543 0
M  V30 5 N -1.2433 0.9766 2.5912 0
M  V30 6 C 0.4888 1.1471 0.8309 0
M  V30 7 C 1.4007 -0.8798 -0.202 0
M  V30 8 C 0.7016 -3.1349 0.6003 0
M  V30 9 C -0.8898 1.3434 3.8903 0
M  V30 10 C -2.6653 1.0193 2.1977 0
M  V30 11 I 0.4844 3.2888 0.9876 0
M  V30 12 C 1.3361 0.5242 -0.1122 0
M  V30 13 I 2.7037 -1.8158 -1.6169 0
M  V30 14 O 1.5514 -3.7153 1.2619 0
M  V30 15 N -0.1992 -3.7541 -0.232 0
M  V30 16 O -1.7048 1.8398 4.6706 0
M  V30 17 C 0.5392 1.1166 4.3299 0
M  V30 18 C -3.1851 2.3567 1.6556 0 CFG=1
M  V30 19 C 2.1999 1.3484 -0.9815 0
M  V30 20 C -0.2975 -5.2084 -0.3376 0
M  V30 21 O -4.4778 2.1308 1.0597 0
M  V30 22 C -3.3389 3.4484 2.7162 0
M  V30 23 O 3.2835 1.7285 -0.5637 0
M  V30 24 N 1.6857 1.6217 -2.2289 0
M  V30 25 C 0.9263 -5.8563 -1.0156 0 CFG=1
M  V30 26 O -3.9667 4.5788 2.095 0
M  V30 27 C 2.4701 2.3218 -3.2323 0
M  V30 28 O 2.0069 -6.012 -0.0905 0
M  V30 29 C 0.5858 -7.2433 -1.5683 0
M  V30 30 C 2.5656 3.8418 -3.026 0 CFG=1
M  V30 31 O -0.4222 -7.1638 -2.5702 0
M  V30 32 O 3.3949 4.3926 -4.0624 0
M  V30 33 C 1.2046 4.5425 -3.0973 0
M  V30 34 O 0.6386 4.3536 -4.3981 0
M  V30 35 H -3.2768 0.7216 3.0599 0
M  V30 36 H -2.8459 0.2498 1.4358 0
M  V30 37 H -0.8667 -3.2064 -0.7601 0
M  V30 38 H 0.8297 0.0726 4.196 0
M  V30 39 H 1.2213 1.7664 3.7797 0
M  V30 40 H 0.6274 1.3546 5.3947 0
M  V30 41 H -2.5568 2.7158 0.8375 0
M  V30 42 H -1.2139 -5.3985 -0.9049 0
M  V30 43 H -0.4239 -5.6022 0.6773 0
M  V30 44 H -4.8626 3.0281 0.9666 0
M  V30 45 H -2.3742 3.7702 3.1146 0
M  V30 46 H -3.9926 3.1192 3.53 0
M  V30 47 H 0.7785 1.2689 -2.5047 0
M  V30 48 H 1.2699 -5.2179 -1.8377 0
M  V30 49 H -4.0503 5.2573 2.7901 0
M  V30 50 H 2.0348 2.0886 -4.2107 0
M  V30 51 H 3.4807 1.8949 -3.2391 0
M  V30 52 H 2.0469 -5.1958 0.456 0
M  V30 53 H 0.2383 -7.9053 -0.7672 0
M  V30 54 H 1.4799 -7.7015 -2.0058 0
M  V30 55 H 3.0416 4.065 -2.0655 0
M  V30 56 H -0.5205 -8.0615 -2.9347 0
M  V30 57 H 2.827 4.4267 -4.8577 0
M  V30 58 H 1.3318 5.6203 -2.9511 0
M  V30 59 H 0.5048 4.1581 -2.3515 0
M  V30 60 H -0.1573 4.9143 -4.4384 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 7 12
M  V30 35 1 10 35
M  V30 36 1 10 36
M  V30 37 1 15 37
M  V30 38 1 17 38
M  V30 39 1 17 39
M  V30 40 1 17 40
M  V30 41 1 18 41
M  V30 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 21 44
M  V30 45 1 22 45
M  V30 46 1 22 46
M  V30 47 1 24 47
M  V30 48 1 25 48
M  V30 49 1 26 49
M  V30 50 1 27 50
M  V30 51 1 27 51
M  V30 52 1 28 52
M  V30 53 1 29 53
M  V30 54 1 29 54
M  V30 55 1 30 55
M  V30 56 1 31 56
M  V30 57 1 32 57
M  V30 58 1 33 58
M  V30 59 1 33 59
M  V30 60 1 34 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 25 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB01362

>  <SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

$$$$
