DB04242
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 1.8059 -1.0989 -2.4346 0
M  V30 2 C 1.8562 -0.6089 -1.3215 0
M  V30 3 O 3.0329 -0.3613 -0.72 0
M  V30 4 C 0.6904 -0.2246 -0.4894 0
M  V30 5 C -0.5945 -0.4348 -1.0099 0
M  V30 6 C 0.8387 0.3354 0.7858 0
M  V30 7 C -1.7232 -0.0883 -0.2624 0
M  V30 8 C -0.2906 0.681 1.5313 0
M  V30 9 C -1.5593 0.4671 1.0029 0
M  V30 10 O -2.6311 0.8201 1.7673 0
M  V30 11 H 3.6988 -0.6597 -1.3742 0
M  V30 12 H -0.7188 -0.8694 -2.0 0
M  V30 13 H 1.8256 0.5067 1.2081 0
M  V30 14 H -2.7102 -0.258 -0.6811 0
M  V30 15 H -0.1806 1.1157 2.5211 0
M  V30 16 H -3.4453 0.6167 1.2781 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 8 9
M  V30 11 1 3 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 16 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04242

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

>  <SYNONYMS>
4-carboxyphenol; p-Hydroxybenzoic acid; p-salicylic acid

$$$$
DB04243
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 -0.2425 4.5351 -0.8087 0
M  V30 2 O -1.4952 4.6222 -0.0134 0
M  V30 3 O 0.419 3.0956 -1.006 0
M  V30 4 O -0.3662 5.1066 -2.2945 0
M  V30 5 O 0.9627 5.4061 -0.2318 0
M  V30 6 C -0.423 2.0636 -1.5021 0
M  V30 7 C 0.4384 0.8493 -1.8561 0 CFG=1
M  V30 8 O 0.9451 0.2389 -0.6434 0
M  V30 9 C -0.344 -0.2287 -2.6076 0 CFG=1
M  V30 10 C 0.4005 -1.0885 -0.5481 0 CFG=2
M  V30 11 O 0.5272 -0.9833 -3.4753 0
M  V30 12 C -0.8027 -1.1632 -1.4999 0 CFG=2
M  V30 13 N 0.1377 -1.408 0.8559 0
M  V30 14 O -1.0407 -2.481 -2.0 0
M  V30 15 C -0.8302 -0.701 1.553 0
M  V30 16 C 0.8833 -2.4 1.4677 0
M  V30 17 O -1.5317 0.1884 1.0767 0
M  V30 18 N -0.9945 -1.0544 2.8662 0
M  V30 19 C 0.7196 -2.7432 2.7511 0
M  V30 20 C -0.3036 -2.0191 3.5378 0
M  V30 21 C 1.5017 -3.8065 3.4484 0
M  V30 22 O -0.5144 -2.2717 4.7189 0
M  V30 23 H -0.7415 6.005 -2.2808 0
M  V30 24 H 1.1266 5.1893 0.7039 0
M  V30 25 H -1.164 1.8276 -0.7359 0
M  V30 26 H -0.9394 2.4303 -2.3954 0
M  V30 27 H 1.3151 1.1764 -2.4266 0
M  V30 28 H -1.1655 0.1471 -3.2239 0
M  V30 29 H 1.1799 -1.7689 -0.9163 0
M  V30 30 H 0.8668 -0.3691 -4.1527 0
M  V30 31 H -1.7287 -0.7932 -1.0553 0
M  V30 32 H -0.4247 -2.5829 -2.7559 0
M  V30 33 H 1.6268 -2.9032 0.8554 0
M  V30 34 H -1.6953 -0.5481 3.3834 0
M  V30 35 H 0.8356 -4.592 3.82 0
M  V30 36 H 2.0513 -3.3854 4.2966 0
M  V30 37 H 2.231 -4.2777 2.7811 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 2 15 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 2 20 22
M  V30 22 1 10 12
M  V30 23 1 19 20
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 18 34
M  V30 36 1 21 35
M  V30 37 1 21 36
M  V30 38 1 21 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>
DB04243

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

>  <SYNONYMS>
5-methyl-5'-uridylic acid; 5-methyluridine 5'-monophosphate; 5-methyluridine 5'-phosphate; ribo-TMP; ribosylthymidine 5'-monophosphate; ribosylthymidine 5'-phosphate; ribosylthymine 5'-monophosphate; ribosylthymine 5'-phosphate; ribothymidine 5'-phosphate; rTMP

$$$$
DB04244
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 S -1.0408 0.5603 6.2575 0
M  V30 2 O -2.1333 -0.3362 6.5782 0
M  V30 3 O 0.0877 0.7399 7.1449 0
M  V30 4 N -0.4296 0.1185 4.7288 0
M  V30 5 C -1.7337 2.1838 5.9591 0
M  V30 6 C -1.4432 -0.3823 3.7605 0
M  V30 7 N -1.1853 2.8374 4.8956 0
M  V30 8 C -2.7847 2.6476 6.7329 0
M  V30 9 C -0.7743 -0.5487 2.3891 0 CFG=2
M  V30 10 C -1.7153 4.0468 4.6224 0
M  V30 11 C -3.302 3.8976 6.4126 0
M  V30 12 O -0.2882 0.7361 1.9549 0
M  V30 13 C -1.7776 -1.0806 1.3556 0
M  V30 14 C -2.7598 4.6112 5.3435 0
M  V30 15 N -1.1817 -1.1833 0.0338 0
M  V30 16 C -0.3335 -2.2203 -0.3015 0
M  V30 17 O -0.075 -3.1338 0.4756 0
M  V30 18 C 0.2747 -2.0875 -1.7061 0 CFG=1
M  V30 19 C 1.241 -0.9052 -1.7457 0
M  V30 20 C 0.9838 -3.3759 -2.17 0
M  V30 21 C 1.0695 0.1118 -2.701 0
M  V30 22 C 2.3048 -0.808 -0.8375 0
M  V30 23 C 0.0437 -4.5718 -2.4374 0
M  V30 24 C 1.9306 1.222 -2.7547 0
M  V30 25 C 3.1658 0.2861 -0.8748 0
M  V30 26 C 0.8762 -5.8255 -2.7225 0
M  V30 27 C -0.9104 -4.3158 -3.6055 0
M  V30 28 C 1.7405 2.2789 -3.7612 0
M  V30 29 C 2.9786 1.2919 -1.8242 0
M  V30 30 C 2.7798 2.6398 -4.6347 0
M  V30 31 C 0.5152 2.9564 -3.8782 0
M  V30 32 C 2.6007 3.6415 -5.5925 0
M  V30 33 C 0.335 3.9592 -4.8348 0
M  V30 34 C 1.3782 4.3007 -5.6918 0
M  V30 35 H 0.0133 0.9593 4.3281 0
M  V30 36 H -1.8367 -1.3432 4.1068 0
M  V30 37 H -2.2581 0.3461 3.6838 0
M  V30 38 H -3.1847 2.0608 7.5528 0
M  V30 39 H 0.0943 -1.212 2.4747 0
M  V30 40 H -1.2693 4.5719 3.7817 0
M  V30 41 H -4.1226 4.3159 6.99 0
M  V30 42 H 0.2614 0.5568 1.1688 0
M  V30 43 H -2.1554 -2.0647 1.6533 0
M  V30 44 H -2.6247 -0.3935 1.2535 0
M  V30 45 H -3.1456 5.59 5.0768 0
M  V30 46 H -1.3362 -0.4316 -0.6274 0
M  V30 47 H -0.5563 -1.8678 -2.3869 0
M  V30 48 H 1.5517 -3.1673 -3.0874 0
M  V30 49 H 1.7261 -3.6744 -1.4171 0
M  V30 50 H 0.2634 0.0351 -3.4297 0
M  V30 51 H 2.4712 -1.5851 -0.0921 0
M  V30 52 H -0.5575 -4.7717 -1.543 0
M  V30 53 H 3.9864 0.3564 -0.1647 0
M  V30 54 H 1.5363 -6.0544 -1.8792 0
M  V30 55 H 1.4975 -5.6959 -3.6152 0
M  V30 56 H 0.2292 -6.6946 -2.8829 0
M  V30 57 H -1.6195 -3.5153 -3.3758 0
M  V30 58 H -0.3628 -4.0384 -4.5124 0
M  V30 59 H -1.4996 -5.2119 -3.8285 0
M  V30 60 H 3.6591 2.1416 -1.8308 0
M  V30 61 H 3.7398 2.13 -4.5807 0
M  V30 62 H -0.3088 2.7144 -3.2108 0
M  V30 63 H 3.4165 3.9038 -6.2611 0
M  V30 64 H -0.6188 4.4751 -4.9076 0
M  V30 65 H 1.239 5.0804 -6.4361 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 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 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 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 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 11 14
M  V30 35 1 25 29
M  V30 36 1 33 34
M  V30 37 1 4 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 13 44
M  V30 47 1 14 45
M  V30 48 1 15 46
M  V30 49 1 18 47
M  V30 50 1 20 48
M  V30 51 1 20 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 25 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 27 58
M  V30 61 1 27 59
M  V30 62 1 29 60
M  V30 63 1 30 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=(2 9 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04244

>  <SMILES>
[H]N(C[C@@H](O)CN([H])S(=O)(=O)C1=CC=CC=N1)C(=O)[C@H](CC(C)C)C1=CC=CC(=C1)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04248
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 0.2396 0.719 0.719 0
M  V30 2 C 0.7958 -0.2867 1.556 0 CFG=1
M  V30 3 C 1.1236 1.095 -0.36 0 CFG=1
M  V30 4 O -0.1078 -0.6582 2.6084 0
M  V30 5 C 1.1011 -1.5661 0.7535 0 CFG=2
M  V30 6 C 1.4361 -0.1047 -1.2738 0 CFG=1
M  V30 7 C 0.4411 2.231 -1.1272 0
M  V30 8 C -0.6629 0.4485 3.3419 0 CFG=2
M  V30 9 O 1.7395 -2.5561 1.5777 0
M  V30 10 C 2.0332 -1.2253 -0.4106 0 CFG=2
M  V30 11 O 0.2071 -0.5475 -1.8754 0
M  V30 12 O 0.2699 3.3479 -0.2505 0
M  V30 13 C 0.3982 1.193 4.1662 0 CFG=2
M  V30 14 C -1.8192 -0.0503 4.2254 0 CFG=2
M  V30 15 O 2.2931 -2.3989 -1.1889 0
M  V30 16 C 0.3728 -0.9845 -3.2318 0 CFG=2
M  V30 17 O 1.1874 0.291 4.9434 0
M  V30 18 C -0.2458 2.2716 5.0451 0 CFG=1
M  V30 19 O -2.4009 1.0082 5.0035 0
M  V30 20 C -1.5021 -1.2854 5.0851 0
M  V30 21 O 0.6803 0.1412 -4.0551 0
M  V30 22 C -0.952 -1.6519 -3.656 0 CFG=2
M  V30 23 O -0.6199 3.3781 4.2041 0
M  V30 24 C -1.4945 1.762 5.8029 0 CFG=1
M  V30 25 O -2.6879 -1.7157 5.7604 0
M  V30 26 C 0.831 -0.2298 -5.4401 0 CFG=1
M  V30 27 O -1.1865 -2.8227 -2.8566 0
M  V30 28 C -0.8936 -2.0294 -5.1428 0 CFG=2
M  V30 29 O -1.1407 1.0189 6.9547 0
M  V30 30 C -0.4717 -0.8258 -5.9945 0 CFG=1
M  V30 31 C 1.2539 1.0317 -6.1961 0
M  V30 32 O -2.1722 -2.4879 -5.6094 0
M  V30 33 O -1.5481 0.1286 -5.9544 0
M  V30 34 O 2.5153 1.4826 -5.7031 0
M  V30 35 H 1.7185 0.0801 2.0217 0
M  V30 36 H 2.0464 1.4814 0.0925 0
M  V30 37 H 0.1768 -2.0227 0.3789 0
M  V30 38 H 2.1545 0.196 -2.0462 0
M  V30 39 H 1.0501 2.5571 -1.9754 0
M  V30 40 H -0.5516 1.9448 -1.489 0
M  V30 41 H -1.108 1.1633 2.6372 0
M  V30 42 H 1.0916 -2.7688 2.2783 0
M  V30 43 H 3.006 -0.9044 -0.017 0
M  V30 44 H -0.3222 3.0311 0.4582 0
M  V30 45 H 1.0992 1.6797 3.4785 0
M  V30 46 H -2.624 -0.3685 3.549 0
M  V30 47 H 2.4642 -3.1107 -0.5387 0
M  V30 48 H 1.1886 -1.7148 -3.2798 0
M  V30 49 H 1.3447 -0.5057 4.4056 0
M  V30 50 H 0.4814 2.6413 5.7781 0
M  V30 51 H -1.1571 -2.1192 4.4667 0
M  V30 52 H -0.7451 -1.0978 5.8477 0
M  V30 53 H -1.798 -0.9783 -3.4718 0
M  V30 54 H 0.1925 3.8773 4.0053 0
M  V30 55 H -2.055 2.6392 6.1478 0
M  V30 56 H -3.0864 -0.9033 6.1254 0
M  V30 57 H 1.6442 -0.965 -5.5002 0
M  V30 58 H -1.1413 -2.5209 -1.9304 0
M  V30 59 H -0.1924 -2.8602 -5.2841 0
M  V30 60 H -1.8697 1.14 7.5855 0
M  V30 61 H -0.3562 -1.135 -7.0397 0
M  V30 62 H 1.359 0.8353 -7.2669 0
M  V30 63 H 0.5401 1.8491 -6.0519 0
M  V30 64 H -2.7586 -1.7073 -5.5738 0
M  V30 65 H -1.4552 0.7218 -6.7209 0
M  V30 66 H 2.3976 1.5847 -4.7396 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>
DB04248

>  <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

>  <SYNONYMS>
beta-1,4-galactotrioside; β-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Gal; β-D-galactosyl-(1→4)-β-D-galactosyl-(1→4)-β-D-galactose; β-D-Galp-(1→4)-β-D-Galp-(1→4)-β-D-Galp

$$$$
DB04250
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 S -1.4919 0.785 -1.2563 0
M  V30 2 C -0.8961 1.6023 0.1921 0
M  V30 3 C -1.2655 -0.9395 -0.7166 0
M  V30 4 O -0.3032 0.9726 1.0617 0
M  V30 5 C -1.121 3.0937 0.2371 0
M  V30 6 C 0.209 -1.367 -0.7937 0
M  V30 7 C 0.1293 3.8348 -0.222 0
M  V30 8 N 0.5595 -2.5828 0.0986 0 CHG=1
M  V30 9 C -0.0572 5.3411 -0.1481 0
M  V30 10 C 0.5038 -2.1906 1.5771 0
M  V30 11 C 1.9966 -3.002 -0.2214 0
M  V30 12 C -0.36 -3.7644 -0.1633 0
M  V30 13 H -1.8601 -1.5721 -1.3845 0
M  V30 14 H -1.6945 -1.0474 0.2823 0
M  V30 15 H -1.3699 3.3599 1.2713 0
M  V30 16 H -1.9876 3.3701 -0.3738 0
M  V30 17 H 0.4496 -1.6578 -1.8241 0
M  V30 18 H 0.9034 -0.572 -0.5012 0
M  V30 19 H 0.9856 3.5445 0.3984 0
M  V30 20 H 0.3778 3.5507 -1.2513 0
M  V30 21 H 0.8512 5.8526 -0.4812 0
M  V30 22 H -0.8838 5.6658 -0.7881 0
M  V30 23 H -0.2701 5.6603 0.8771 0
M  V30 24 H 0.8468 -3.0445 2.1692 0
M  V30 25 H 1.162 -1.3316 1.7338 0
M  V30 26 H -0.5264 -1.9481 1.8452 0
M  V30 27 H 2.6565 -2.1504 -0.031 0
M  V30 28 H 2.2645 -3.8448 0.4225 0
M  V30 29 H 2.0436 -3.2972 -1.2737 0
M  V30 30 H -0.0016 -4.6183 0.4192 0
M  V30 31 H -1.3736 -3.5014 0.1501 0
M  V30 32 H -0.3329 -3.9916 -1.2328 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 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 8 12
M  V30 12 1 3 13
M  V30 13 1 3 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 11 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>
DB04250

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

>  <SYNONYMS>


$$$$
DB04252
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 1.2309 -2.0008 -1.1539 0
M  V30 2 C 1.4535 -0.8536 -1.5099 0
M  V30 3 N 0.7471 0.233 -1.1096 0
M  V30 4 N 2.4667 -0.5503 -2.3503 0
M  V30 5 C -0.4333 0.1229 -0.2412 0 CFG=2
M  V30 6 C -1.1195 1.4904 -0.2935 0
M  V30 7 C -0.0404 -0.2385 1.191 0
M  V30 8 O -0.9412 2.341 -1.1563 0
M  V30 9 O -2.0089 1.7118 0.691 0
M  V30 10 C -1.1969 -0.8658 1.9156 0
M  V30 11 O -2.2295 -1.3021 1.4373 0
M  V30 12 O -0.977 -0.9388 3.2444 0
M  V30 13 H 0.9007 1.1157 -1.5816 0
M  V30 14 H 2.6857 0.3889 -2.6382 0
M  V30 15 H 3.0366 -1.3143 -2.6863 0
M  V30 16 H -1.1036 -0.6152 -0.6955 0
M  V30 17 H 0.2845 0.6532 1.7401 0
M  V30 18 H 0.7777 -0.9662 1.2122 0
M  V30 19 H -2.4 2.5863 0.4807 0
M  V30 20 H -1.7777 -1.3849 3.5924 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 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 9 19
M  V30 19 1 12 20
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>
DB04252

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

>  <SYNONYMS>
2-Ureidobutanedioic acid; L-N-Carbamoylaspartic acid; N-Carbamoyl-S-aspartic acid; N-Carbamoylaspartic acid; Ureidosuccinic acid

$$$$
DB04253
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 0.8834 1.3655 3.4567 0
M  V30 2 N 1.3991 1.5014 2.3403 0 CHG=1
M  V30 3 O 2.4994 2.0157 2.0999 0 CHG=-1
M  V30 4 C 0.611 1.0955 1.1955 0
M  V30 5 C 0.538 -0.2701 0.8534 0
M  V30 6 C -0.0368 2.1053 0.4736 0
M  V30 7 N 1.2387 -1.2185 1.6325 0
M  V30 8 C -0.2453 -0.6034 -0.2667 0
M  V30 9 C -0.7967 1.7285 -0.6347 0
M  V30 10 C 0.6368 -2.5133 1.9739 0
M  V30 11 C 1.809 -2.4408 1.0593 0
M  V30 12 C -0.9091 0.3885 -1.0135 0
M  V30 13 N -1.4012 2.7769 -1.4341 0 CHG=1
M  V30 14 C -1.7933 -0.0182 -2.1202 0
M  V30 15 O -1.0599 2.8392 -2.6222 0
M  V30 16 O -2.1331 3.5795 -0.8416 0 CHG=-1
M  V30 17 O -2.9329 0.414 -2.1895 0
M  V30 18 N -1.2785 -0.8945 -3.0282 0
M  V30 19 H 0.0581 3.15 0.7642 0
M  V30 20 H -0.3742 -1.6448 -0.5527 0
M  V30 21 H 0.8006 -2.7894 3.0075 0
M  V30 22 H -0.3486 -2.7078 1.577 0
M  V30 23 H 1.6775 -2.5883 -0.0016 0
M  V30 24 H 2.7884 -2.673 1.4573 0
M  V30 25 H -0.3199 -1.2128 -3.0373 0
M  V30 26 H -1.8761 -1.1638 -3.8014 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 1 7 11
M  V30 11 2 8 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 2 14 17
M  V30 17 1 14 18
M  V30 18 1 9 12
M  V30 19 1 10 11
M  V30 20 1 6 19
M  V30 21 1 8 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 18 25
M  V30 27 1 18 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04253

>  <SMILES>
NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

>  <SYNONYMS>


$$$$
DB04254
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 F -0.0799 4.9686 -2.9628 0
M  V30 2 C -0.6028 4.1199 -2.0632 0
M  V30 3 N -1.5671 4.6242 -1.2628 0
M  V30 4 N -0.1011 2.8672 -2.0724 0
M  V30 5 C -2.1278 3.8118 -0.3417 0
M  V30 6 C -0.6892 2.104 -1.1386 0
M  V30 7 N -3.1115 4.3255 0.4725 0
M  V30 8 C -1.6839 2.4822 -0.2574 0
M  V30 9 N -0.4419 0.7863 -0.8543 0
M  V30 10 N -2.047 1.4271 0.5496 0
M  V30 11 C -1.2825 0.412 0.1767 0
M  V30 12 C 0.5436 -0.0286 -1.5374 0
M  V30 13 C -1.3299 -0.9608 0.78 0
M  V30 14 C -0.0388 -0.7334 -2.7609 0
M  V30 15 C -0.2002 -1.2455 1.7479 0
M  V30 16 C 1.0125 -1.602 -3.4495 0
M  V30 17 C 0.0695 -0.3666 2.8124 0
M  V30 18 C 0.5685 -2.4262 1.6121 0
M  V30 19 C 0.4408 -2.307 -4.669 0
M  V30 20 C 1.0991 -0.6812 3.6742 0
M  V30 21 C 1.6066 -2.7178 2.5032 0
M  V30 22 O 1.4942 0.0594 4.7439 0
M  V30 23 C 1.8476 -1.8233 3.5223 0
M  V30 24 C 2.5781 -0.7478 5.2476 0
M  V30 25 O 2.8093 -1.9451 4.4757 0
M  V30 26 H -3.3753 5.291 0.3576 0
M  V30 27 H -3.5359 3.7296 1.1691 0
M  V30 28 H 1.3753 0.6247 -1.826 0
M  V30 29 H 0.9462 -0.7518 -0.8233 0
M  V30 30 H -1.3416 -1.7063 -0.0238 0
M  V30 31 H -2.2772 -1.0845 1.3203 0
M  V30 32 H -0.4252 0.0104 -3.469 0
M  V30 33 H -0.8927 -1.3547 -2.4636 0
M  V30 34 H 1.8631 -0.983 -3.7575 0
M  V30 35 H 1.3939 -2.3518 -2.7466 0
M  V30 36 H -0.5105 0.5398 2.9619 0
M  V30 37 H 0.3586 -3.1282 0.8073 0
M  V30 38 H 1.2097 -2.9226 -5.146 0
M  V30 39 H -0.3924 -2.9598 -4.39 0
M  V30 40 H 0.0788 -1.5835 -5.4065 0
M  V30 41 H 2.2002 -3.6193 2.4017 0
M  V30 42 H 2.3507 -1.0354 6.2806 0
M  V30 43 H 3.4945 -0.1463 5.2439 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 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 20 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 6 8
M  V30 26 2 10 11
M  V30 27 1 21 23
M  V30 28 1 24 25
M  V30 29 1 7 26
M  V30 30 1 7 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 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 19 38
M  V30 42 1 19 39
M  V30 43 1 19 40
M  V30 44 1 21 41
M  V30 45 1 24 42
M  V30 46 1 24 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04254

>  <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12

>  <SYNONYMS>


$$$$
DB04256
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 -2.131 3.6328 2.21 0
M  V30 2 C -1.2842 2.8176 2.5268 0
M  V30 3 O -0.7308 2.8274 3.7525 0
M  V30 4 C -0.7512 1.7388 1.6609 0
M  V30 5 C -1.2489 1.6233 0.3604 0
M  V30 6 C 0.2178 0.8371 2.1059 0
M  V30 7 C -0.7747 0.6189 -0.4907 0
M  V30 8 C 0.6896 -0.1662 1.2513 0
M  V30 9 C 0.217 -0.2873 -0.0696 0
M  V30 10 C 0.7154 -1.3984 -1.0089 0 CFG=2
M  V30 11 N 1.9664 -2.0309 -0.4922 0
M  V30 12 C 1.0572 -0.8346 -2.4234 0
M  V30 13 C -0.3366 -2.5144 -1.0989 0
M  V30 14 O 2.1566 -0.4318 -2.7834 0
M  V30 15 O 0.0235 -0.7986 -3.2896 0
M  V30 16 H -1.1712 3.5786 4.2024 0
M  V30 17 H -2.0134 2.3113 0.0035 0
M  V30 18 H 0.6124 0.8982 3.1174 0
M  V30 19 H -1.2049 0.5526 -1.4885 0
M  V30 20 H 1.4313 -0.8627 1.6396 0
M  V30 21 H 2.7057 -1.3257 -0.5701 0
M  V30 22 H 2.2495 -2.7657 -1.1411 0
M  V30 23 H -0.0255 -3.3024 -1.7956 0
M  V30 24 H -1.3022 -2.1361 -1.4553 0
M  V30 25 H -0.5153 -2.9787 -0.1212 0
M  V30 26 H 0.4138 -0.4153 -4.1038 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 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 8 9
M  V30 16 1 3 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 15 26
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>
DB04256

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

>  <SYNONYMS>
(+)-MCPG; (+)-α-methyl-4-carboxyphenylglycine; (S)-(+)-α-amino-4-carboxy-2-methylbenzeneacetic; (S)-(+)-α-methyl-4-carboxyphenylglycine; (S)-a-methyl-4-carboxyphenylglycine; (S)-MCPG; (S)-α-methyl-4-carboxyphenylglycine

$$$$
DB04257
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.7135 -2.8569 -6.7279 0
M  V30 2 C 3.5782 -2.4743 -6.5052 0
M  V30 3 O 2.7266 -2.2302 -7.521 0
M  V30 4 C 2.9437 -2.2052 -5.1669 0
M  V30 5 C 3.8779 -2.5779 -4.0166 0
M  V30 6 C 3.2251 -2.4526 -2.6375 0
M  V30 7 C 2.8617 -1.0134 -2.2662 0
M  V30 8 C 2.3176 -0.9303 -0.8382 0
M  V30 9 C 1.9486 0.507 -0.4658 0
M  V30 10 C 1.4047 0.5885 0.9611 0
M  V30 11 C 1.0621 2.0032 1.333 0
M  V30 12 C -0.164 2.5308 1.4791 0
M  V30 13 C -1.4817 1.846 1.251 0
M  V30 14 C -2.1951 1.5606 2.5744 0
M  V30 15 C -3.5491 0.8872 2.338 0
M  V30 16 C -4.2579 0.474 3.6311 0
M  V30 17 C -4.682 1.6601 4.4979 0
M  V30 18 C -5.4807 1.2035 5.7095 0
M  V30 19 H 3.2513 -2.4341 -8.3234 0
M  V30 20 H 2.0232 -2.7954 -5.1009 0
M  V30 21 H 2.6923 -1.1406 -5.1259 0
M  V30 22 H 4.7817 -1.957 -4.0559 0
M  V30 23 H 4.2125 -3.6152 -4.1449 0
M  V30 24 H 3.9246 -2.8494 -1.8913 0
M  V30 25 H 2.3289 -3.0835 -2.5965 0
M  V30 26 H 2.1069 -0.6258 -2.9596 0
M  V30 27 H 3.7481 -0.3745 -2.3588 0
M  V30 28 H 3.0694 -1.3096 -0.1355 0
M  V30 29 H 1.4335 -1.5726 -0.7445 0
M  V30 30 H 1.1971 0.8858 -1.1702 0
M  V30 31 H 2.833 1.1492 -0.5643 0
M  V30 32 H 0.5423 -0.0767 1.0723 0
M  V30 33 H 2.1608 0.224 1.6674 0
M  V30 34 H 1.9172 2.6521 1.5209 0
M  V30 35 H -0.2321 3.577 1.7765 0
M  V30 36 H -1.3592 0.9182 0.6829 0
M  V30 37 H -2.1037 2.5016 0.6291 0
M  V30 38 H -2.3345 2.5006 3.121 0
M  V30 39 H -1.5682 0.9128 3.1998 0
M  V30 40 H -3.3993 -0.0129 1.7292 0
M  V30 41 H -4.1991 1.5548 1.7595 0
M  V30 42 H -3.6082 -0.1942 4.2093 0
M  V30 43 H -5.148 -0.1078 3.3612 0
M  V30 44 H -3.8025 2.2112 4.847 0
M  V30 45 H -5.2906 2.3549 3.9078 0
M  V30 46 H -5.7714 2.0653 6.3184 0
M  V30 47 H -6.3927 0.6807 5.4044 0
M  V30 48 H -4.8901 0.528 6.3365 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 10 11
M  V30 11 2 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 1 3 19
M  V30 19 1 4 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 5 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 8 28
M  V30 28 1 8 29
M  V30 29 1 9 30
M  V30 30 1 9 31
M  V30 31 1 10 32
M  V30 32 1 10 33
M  V30 33 1 11 34
M  V30 34 1 12 35
M  V30 35 1 13 36
M  V30 36 1 13 37
M  V30 37 1 14 38
M  V30 38 1 14 39
M  V30 39 1 15 40
M  V30 40 1 15 41
M  V30 41 1 16 42
M  V30 42 1 16 43
M  V30 43 1 17 44
M  V30 44 1 17 45
M  V30 45 1 18 46
M  V30 46 1 18 47
M  V30 47 1 18 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04257

>  <SMILES>
CCCCCC\C=C/CCCCCCCC(O)=O

>  <SYNONYMS>
(9Z)-hexadecenoic acid; (Z)-9-hexadecenoic acid; (Z)-hexadec-9-enoic acid; 9-cis-hexadecenoic acid; cis-9-Hexadecenoic acid; palmitolinoleic acid; zoomaric acid

$$$$
DB04258
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 -6.403 -4.0278 -1.9728 0
M  V30 2 C -5.2527 -4.8572 -2.1938 0
M  V30 3 C -4.151 -4.2762 -1.3307 0
M  V30 4 C -4.9935 -4.9057 -3.7206 0
M  V30 5 C -5.6455 -6.2583 -1.6652 0
M  V30 6 C -2.8814 -4.0149 -1.6807 0
M  V30 7 C -4.9227 -3.5456 -4.4121 0
M  V30 8 C -4.5737 -7.3322 -1.8 0
M  V30 9 C -1.9158 -3.4657 -0.757 0
M  V30 10 C -0.6464 -3.2024 -1.1037 0
M  V30 11 C 0.3847 -2.6239 -0.1517 0 CFG=2
M  V30 12 C 0.8985 -1.26 -0.6831 0 CFG=2
M  V30 13 C 1.4909 -3.665 0.0256 0
M  V30 14 C 1.9608 -0.4728 0.1448 0 CFG=2
M  V30 15 C -0.2587 -0.2324 -0.8556 0
M  V30 16 C 1.8306 0.9288 -0.5172 0 CFG=1
M  V30 17 C 3.4192 -0.9433 -0.0505 0
M  V30 18 C 1.6055 -0.4589 1.6517 0
M  V30 19 C 0.3218 1.1571 -0.5675 0
M  V30 20 C 2.7723 1.9458 0.0986 0
M  V30 21 C 4.436 0.0725 0.4952 0
M  V30 22 C 2.3484 3.0943 0.6619 0
M  V30 23 C 4.2165 1.495 -0.0355 0
M  V30 24 C 3.1664 4.1194 1.2809 0
M  V30 25 C 2.7406 5.2979 1.7831 0
M  V30 26 C 1.3647 5.7833 1.7684 0
M  V30 27 C 3.7137 6.2204 2.5035 0
M  V30 28 C 0.7051 6.012 0.6195 0
M  V30 29 C 0.779 6.1549 3.1189 0 CFG=1
M  V30 30 C 3.0728 7.0849 3.6101 0 CFG=2
M  V30 31 O -0.0702 5.1017 3.5789 0
M  V30 32 C 1.8378 6.4131 4.1977 0
M  V30 33 O 2.6988 8.3682 3.1011 0
M  V30 34 H -6.1171 -3.1035 -2.0718 0
M  V30 35 H -4.4564 -4.078 -0.3026 0
M  V30 36 H -5.8133 -5.4566 -4.2007 0
M  V30 37 H -4.0757 -5.4632 -3.9401 0
M  V30 38 H -5.9379 -6.1828 -0.6085 0
M  V30 39 H -6.5536 -6.5979 -2.1814 0
M  V30 40 H -2.5307 -4.2215 -2.6883 0
M  V30 41 H -4.6942 -3.6821 -5.4742 0
M  V30 42 H -5.8794 -3.0178 -4.3491 0
M  V30 43 H -4.1479 -2.9042 -3.9849 0
M  V30 44 H -4.3177 -7.5153 -2.8473 0
M  V30 45 H -3.6613 -7.063 -1.2602 0
M  V30 46 H -4.9397 -8.2755 -1.3813 0
M  V30 47 H -2.2501 -3.2617 0.2584 0
M  V30 48 H -0.3062 -3.4054 -2.1178 0
M  V30 49 H -0.087 -2.4712 0.8275 0
M  V30 50 H 1.3214 -1.4323 -1.6853 0
M  V30 51 H 2.1238 -3.4274 0.884 0
M  V30 52 H 1.0725 -4.6605 0.2165 0
M  V30 53 H 2.1252 -3.7346 -0.8648 0
M  V30 54 H -1.0904 -0.4273 -0.1688 0
M  V30 55 H -0.6576 -0.2803 -1.8753 0
M  V30 56 H 2.1478 0.8455 -1.5707 0
M  V30 57 H 3.6196 -1.0981 -1.1185 0
M  V30 58 H 3.5979 -1.9037 0.4403 0
M  V30 59 H 2.1918 0.2758 2.2116 0
M  V30 60 H 0.551 -0.2237 1.8284 0
M  V30 61 H 1.798 -1.4349 2.1089 0
M  V30 62 H 0.0421 1.8783 -1.3426 0
M  V30 63 H -0.0747 1.5273 0.3844 0
M  V30 64 H 5.4477 -0.2572 0.2304 0
M  V30 65 H 4.3954 0.0831 1.5911 0
M  V30 66 H 1.2801 3.2928 0.6804 0
M  V30 67 H 4.4841 1.5218 -1.0999 0
M  V30 68 H 4.9205 2.1608 0.4692 0
M  V30 69 H 4.2256 3.8967 1.3743 0
M  V30 70 H 4.204 6.8631 1.762 0
M  V30 71 H 4.4944 5.6068 2.9724 0
M  V30 72 H 1.155 5.8038 -0.3467 0
M  V30 73 H -0.2962 6.4308 0.6178 0
M  V30 74 H 0.1551 7.0511 3.0114 0
M  V30 75 H 3.8073 7.2655 4.403 0
M  V30 76 H -0.4819 4.7062 2.7926 0
M  V30 77 H 2.1206 5.4742 4.692 0
M  V30 78 H 1.3928 7.0452 4.9766 0
M  V30 79 H 3.4974 8.7865 2.7362 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 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 9 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 12 15
M  V30 15 1 14 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 2 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 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 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 16 19
M  V30 34 1 21 23
M  V30 35 1 30 32
M  V30 36 1 1 34
M  V30 37 1 3 35
M  V30 38 1 4 36
M  V30 39 1 4 37
M  V30 40 1 5 38
M  V30 41 1 5 39
M  V30 42 1 6 40
M  V30 43 1 7 41
M  V30 44 1 7 42
M  V30 45 1 7 43
M  V30 46 1 8 44
M  V30 47 1 8 45
M  V30 48 1 8 46
M  V30 49 1 9 47
M  V30 50 1 10 48
M  V30 51 1 11 49
M  V30 52 1 12 50
M  V30 53 1 13 51
M  V30 54 1 13 52
M  V30 55 1 13 53
M  V30 56 1 15 54
M  V30 57 1 15 55
M  V30 58 1 16 56
M  V30 59 1 17 57
M  V30 60 1 17 58
M  V30 61 1 18 59
M  V30 62 1 18 60
M  V30 63 1 18 61
M  V30 64 1 19 62
M  V30 65 1 19 63
M  V30 66 1 21 64
M  V30 67 1 21 65
M  V30 68 1 22 66
M  V30 69 1 23 67
M  V30 70 1 23 68
M  V30 71 1 24 69
M  V30 72 1 27 70
M  V30 73 1 27 71
M  V30 74 1 28 72
M  V30 75 1 28 73
M  V30 76 1 29 74
M  V30 77 1 30 75
M  V30 78 1 31 76
M  V30 79 1 32 77
M  V30 80 1 32 78
M  V30 81 1 33 79
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 11 12 14 16 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04258

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\C=C\C=C\C(O)(CC)CC

>  <SYNONYMS>
(5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol; Seocalcitol

$$$$
DB04259
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 P 0.725 2.2569 -2.8218 0
M  V30 2 O 1.4406 0.9486 -2.8886 0
M  V30 3 O -0.8652 2.2135 -2.6864 0
M  V30 4 O 1.2348 3.1788 -1.6249 0
M  V30 5 O 1.0008 3.1626 -4.104 0
M  V30 6 C -1.4408 1.7995 -1.4553 0
M  V30 7 C -1.8808 0.3369 -1.5202 0 CFG=1
M  V30 8 O -0.7277 -0.5222 -1.4351 0
M  V30 9 C -2.7922 -0.0255 -0.3507 0 CFG=1
M  V30 10 C -0.9632 -1.5212 -0.4123 0 CFG=2
M  V30 11 O -4.1794 0.1468 -0.6353 0
M  V30 12 C -2.4754 -1.4943 -0.1495 0 CFG=2
M  V30 13 N -0.1709 -1.1934 0.7553 0
M  V30 14 O -3.1916 -2.2833 -1.1144 0
M  V30 15 C 1.0623 -0.547 0.7789 0
M  V30 16 C -0.395 -1.8702 2.0475 0
M  V30 17 N 1.757 0.0732 -0.2013 0
M  V30 18 C 1.5813 -0.6433 2.0128 0
M  V30 19 N 0.7381 -1.3893 2.8319 0
M  V30 20 C 2.9611 0.6348 0.0725 0
M  V30 21 C 2.9251 -0.0369 2.2833 0
M  V30 22 C 1.0099 -1.8618 4.1607 0
M  V30 23 N 3.5427 0.6307 1.2298 0
M  V30 24 N 3.5146 1.2609 -0.9917 0
M  V30 25 O 3.4376 -0.1406 3.3952 0
M  V30 26 H 2.0549 2.8209 -1.2235 0
M  V30 27 H 0.9221 2.6493 -4.9271 0
M  V30 28 H -0.7352 1.9583 -0.633 0
M  V30 29 H -2.3074 2.4463 -1.2841 0
M  V30 30 H -2.3658 0.1395 -2.4836 0
M  V30 31 H -2.5373 0.5408 0.5532 0
M  V30 32 H -0.6434 -2.4868 -0.8187 0
M  V30 33 H -4.3508 1.1014 -0.7317 0
M  V30 34 H -2.7826 -1.8606 0.8324 0
M  V30 35 H -4.0677 -1.8513 -1.1949 0
M  V30 36 H -0.364 -2.959 1.9315 0
M  V30 37 H -1.3361 -1.5546 2.508 0
M  V30 38 H 1.3733 0.0243 -1.1427 0
M  V30 39 H 1.3149 -1.0382 4.814 0
M  V30 40 H 1.8058 -2.6131 4.1469 0
M  V30 41 H 0.1192 -2.3197 4.6038 0
M  V30 42 H 3.2509 0.9521 -1.9262 0
M  V30 43 H 4.4585 1.6102 -0.8669 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 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 10 12
M  V30 26 1 18 19
M  V30 27 1 21 23
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 7 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 14 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 17 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 24 43
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>
DB04259

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

>  <SYNONYMS>


$$$$
DB04260
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 4.2096 2.0222 0.6467 0
M  V30 2 O 4.0182 3.4657 0.9966 0
M  V30 3 O 5.1344 1.9107 -0.6698 0
M  V30 4 O 5.1694 1.2992 1.7173 0
M  V30 5 C 2.7729 1.0092 0.3755 0
M  V30 6 F 3.2711 -0.22 0.0964 0
M  V30 7 F 2.1837 0.9467 1.5929 0
M  V30 8 C 1.7914 1.4485 -0.6854 0
M  V30 9 C 0.6157 0.4753 -0.7977 0
M  V30 10 C -0.3513 0.8882 -1.9109 0
M  V30 11 C -1.4805 -0.1226 -2.1252 0
M  V30 12 N -2.447 -0.1523 -1.0504 0
M  V30 13 C -2.5169 -1.0071 0.0013 0
M  V30 14 C -3.5304 0.6868 -0.9342 0
M  V30 15 N -1.7122 -2.0169 0.3622 0
M  V30 16 C -3.629 -0.6603 0.7244 0
M  V30 17 N -4.2614 0.4097 0.1282 0
M  V30 18 C -2.0553 -2.6932 1.507 0
M  V30 19 C -3.9705 -1.4162 1.9366 0
M  V30 20 N -3.0888 -2.4538 2.2605 0
M  V30 21 N -1.2057 -3.6906 1.8289 0
M  V30 22 O -4.9573 -1.1572 2.6169 0
M  V30 23 H 5.8521 2.571 -0.6785 0
M  V30 24 H 5.844 1.8953 2.0903 0
M  V30 25 H 1.4174 2.4502 -0.445 0
M  V30 26 H 2.3084 1.5134 -1.6495 0
M  V30 27 H 0.0882 0.4397 0.1621 0
M  V30 28 H 0.9931 -0.5343 -0.9994 0
M  V30 29 H -0.7672 1.8788 -1.6891 0
M  V30 30 H 0.2077 0.9789 -2.8504 0
M  V30 31 H -1.0839 -1.1351 -2.2597 0
M  V30 32 H -2.0305 0.1299 -3.0398 0
M  V30 33 H -3.7377 1.4757 -1.6465 0
M  V30 34 H -0.8929 -2.3071 -0.1506 0
M  V30 35 H -1.4128 -4.2159 2.6704 0
M  V30 36 H -0.32 -3.8511 1.3784 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 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 13 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 16 17
M  V30 23 1 19 20
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 8 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 10 30
M  V30 32 1 11 31
M  V30 33 1 11 32
M  V30 34 1 14 33
M  V30 35 1 15 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>
DB04260

>  <SMILES>
NC1=NC2=C(N=CN2CCCCC(F)(F)P(O)(O)=O)C(=O)N1

>  <SYNONYMS>


$$$$
DB04261
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2155 1.5815 -0.503 0
M  V30 2 C -0.356 0.613 0.2532 0
M  V30 3 O -0.904 0.3946 1.3414 0 CHG=-1
M  V30 4 N 0.2574 -0.5321 -0.2379 0 CHG=1
M  V30 5 H -0.2083 -0.6723 -1.1227 0
M  V30 6 H 0.032 -1.1851 0.5041 0
M  V30 7 H 1.2239 -0.2507 -0.3168 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04261

>  <SMILES>
NC(O)=O

>  <SYNONYMS>


$$$$
DB04263
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 -3.4896 -2.3782 -2.2989 0
M  V30 2 C -3.1685 -1.177 -1.5898 0 CFG=2
M  V30 3 C -3.0975 -3.5888 -1.6151 0 CFG=1
M  V30 4 O -1.7596 -1.1075 -1.3617 0
M  V30 5 C -3.9567 -1.1494 -0.2521 0 CFG=2
M  V30 6 C -3.7764 -3.6847 -0.2366 0 CFG=2
M  V30 7 C -3.4768 -4.7343 -2.5816 0 CFG=2
M  V30 8 C -1.1968 0.204 -1.5686 0 CFG=1
M  V30 9 N -3.784 0.0794 0.557 0
M  V30 10 C -3.5761 -2.3922 0.5682 0 CFG=2
M  V30 11 O -3.2365 -4.7612 0.5401 0
M  V30 12 O -4.8695 -4.6384 -2.9148 0
M  V30 13 C -3.1955 -6.1394 -2.0786 0
M  V30 14 C -0.0165 0.3035 -0.5843 0 CFG=2
M  V30 15 C -0.7091 0.3961 -3.0276 0 CFG=1
M  V30 16 O -4.3584 -2.466 1.7778 0
M  V30 17 O -0.5421 0.1758 0.7526 0
M  V30 18 C 0.7458 1.6304 -0.7302 0 CFG=1
M  V30 19 N -1.8171 0.3984 -3.9963 0
M  V30 20 C 0.0803 1.7047 -3.1803 0
M  V30 21 O 1.8937 1.5936 0.1329 0
M  V30 22 C 1.2445 1.7794 -2.1893 0 CFG=1
M  V30 23 C 2.0757 2.7975 0.8839 0 CFG=1
M  V30 24 N 1.9933 3.0232 -2.4217 0
M  V30 25 O 1.3723 2.7366 2.1279 0
M  V30 26 C 3.5768 3.0405 1.1304 0 CFG=2
M  V30 27 C 1.8067 1.6364 2.9436 0
M  V30 28 O 4.303 3.1069 -0.1079 0
M  V30 29 C 4.1485 1.92 2.0283 0 CFG=2
M  V30 30 C 3.2938 1.7999 3.3301 0 CFG=1
M  V30 31 N 5.6314 2.0451 2.1428 0
M  V30 32 O 3.4054 2.9978 4.1214 0
M  V30 33 C 3.7415 0.6291 4.2044 0
M  V30 34 C 6.0947 3.1569 2.9662 0
M  V30 35 H -3.5171 -0.3492 -2.2153 0
M  V30 36 H -2.0064 -3.6048 -1.4957 0
M  V30 37 H -5.0277 -1.216 -0.4845 0
M  V30 38 H -4.851 -3.8728 -0.3496 0
M  V30 39 H -2.9311 -4.586 -3.5219 0
M  V30 40 H -1.9352 0.9733 -1.3061 0
M  V30 41 H -2.784 0.2324 0.7283 0
M  V30 42 H -4.1653 -0.0999 1.4905 0
M  V30 43 H -2.5324 -2.3306 0.9005 0
M  V30 44 H -3.5797 -4.6389 1.4475 0
M  V30 45 H -4.9811 -3.7289 -3.2546 0
M  V30 46 H -2.1631 -6.2423 -1.7323 0
M  V30 47 H -3.3607 -6.8632 -2.8849 0
M  V30 48 H -3.8814 -6.4273 -1.2756 0
M  V30 49 H 0.6743 -0.5395 -0.7161 0
M  V30 50 H -0.0648 -0.4531 -3.2879 0
M  V30 51 H -5.2974 -2.3846 1.5287 0
M  V30 52 H -0.7585 -0.7705 0.8474 0
M  V30 53 H 0.0757 2.4546 -0.4491 0
M  V30 54 H -2.371 1.2499 -3.9032 0
M  V30 55 H -1.439 0.4178 -4.9446 0
M  V30 56 H 0.4648 1.7818 -4.2065 0
M  V30 57 H -0.5883 2.5641 -3.0284 0
M  V30 58 H 1.9424 0.9596 -2.4051 0
M  V30 59 H 1.6914 3.6568 0.322 0
M  V30 60 H 2.8382 3.0093 -1.8328 0
M  V30 61 H 1.4595 3.8316 -2.1079 0
M  V30 62 H 3.6914 4.012 1.625 0
M  V30 63 H 1.618 0.686 2.4326 0
M  V30 64 H 1.1804 1.6588 3.8426 0
M  V30 65 H 5.2193 2.8623 0.144 0
M  V30 66 H 4.0244 0.978 1.4746 0
M  V30 67 H 5.9961 1.1838 2.5537 0
M  V30 68 H 2.7021 3.6082 3.8276 0
M  V30 69 H 3.107 0.5463 5.0945 0
M  V30 70 H 3.6969 -0.3197 3.6604 0
M  V30 71 H 4.7626 0.773 4.573 0
M  V30 72 H 7.1833 3.2303 2.8727 0
M  V30 73 H 5.6843 4.117 2.6426 0
M  V30 74 H 5.8781 3.0018 4.0263 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 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 10 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 18 21
M  V30 21 1 18 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 26 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 30 33
M  V30 33 1 31 34
M  V30 34 1 6 10
M  V30 35 1 20 22
M  V30 36 1 29 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 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 12 45
M  V30 48 1 13 46
M  V30 49 1 13 47
M  V30 50 1 13 48
M  V30 51 1 14 49
M  V30 52 1 15 50
M  V30 53 1 16 51
M  V30 54 1 17 52
M  V30 55 1 18 53
M  V30 56 1 19 54
M  V30 57 1 19 55
M  V30 58 1 20 56
M  V30 59 1 20 57
M  V30 60 1 22 58
M  V30 61 1 23 59
M  V30 62 1 24 60
M  V30 63 1 24 61
M  V30 64 1 26 62
M  V30 65 1 27 63
M  V30 66 1 27 64
M  V30 67 1 28 65
M  V30 68 1 29 66
M  V30 69 1 31 67
M  V30 70 1 32 68
M  V30 71 1 33 69
M  V30 72 1 33 70
M  V30 73 1 33 71
M  V30 74 1 34 72
M  V30 75 1 34 73
M  V30 76 1 34 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 2 3 5 6 7 8 10 14 15 18 22 23 26 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04263

>  <SMILES>
[H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@]3([H])OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O[C@]([H])([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1N

>  <SYNONYMS>


$$$$
DB04264
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 -6.8595 -0.0795 1.831 0
M  V30 2 C -6.0465 0.5931 2.4585 0
M  V30 3 N -6.1787 0.8426 3.8092 0
M  V30 4 C -4.8802 1.1488 1.7197 0
M  V30 5 C -5.2716 1.5534 4.3947 0
M  V30 6 C -3.9575 1.9045 2.4475 0
M  V30 7 C -4.7054 0.9199 0.35 0
M  V30 8 N -4.1745 2.0985 3.8105 0
M  V30 9 N -5.3735 1.8118 5.7143 0
M  V30 10 C -2.8483 2.4372 1.7904 0
M  V30 11 C -3.5921 1.4543 -0.3104 0
M  V30 12 C -2.6674 2.2135 0.4214 0
M  V30 13 C -3.3741 1.1832 -1.7829 0
M  V30 14 C -2.7071 -0.1808 -2.0539 0 CFG=2
M  V30 15 C -1.2564 -0.2294 -1.5933 0
M  V30 16 C -2.8351 -0.5081 -3.5297 0
M  V30 17 C -0.2562 0.5171 -2.2369 0
M  V30 18 C -0.9076 -1.0025 -0.4757 0
M  V30 19 O -2.7784 0.2797 -4.461 0
M  V30 20 O -3.0034 -1.8258 -3.7631 0
M  V30 21 C 1.0653 0.4832 -1.7815 0
M  V30 22 C 0.4109 -1.0337 -0.0163 0
M  V30 23 C 1.4046 -0.3016 -0.6741 0
M  V30 24 C 2.7929 -0.3625 -0.1429 0
M  V30 25 O 2.9916 -0.5718 1.048 0
M  V30 26 N 3.8074 -0.2025 -1.0561 0
M  V30 27 C 5.2169 -0.178 -0.6684 0 CFG=2
M  V30 28 C 5.9103 0.8393 -1.5718 0
M  V30 29 C 5.8853 -1.5439 -0.8363 0
M  V30 30 O 5.5291 1.1952 -2.6783 0
M  V30 31 O 7.0558 1.3214 -1.0518 0
M  V30 32 C 5.3759 -2.5873 0.158 0
M  V30 33 C 6.1443 -3.8742 0.0377 0
M  V30 34 O 7.0243 -4.137 -0.7638 0
M  V30 35 O 5.7516 -4.7857 0.948 0
M  V30 36 H -5.4382 0.3241 -0.1911 0
M  V30 37 H -3.5145 2.6409 4.3416 0
M  V30 38 H -4.7016 2.3399 6.2453 0
M  V30 39 H -6.1753 1.4261 6.1982 0
M  V30 40 H -2.1111 3.0243 2.3312 0
M  V30 41 H -1.7885 2.6284 -0.0694 0
M  V30 42 H -2.7905 2.0034 -2.2222 0
M  V30 43 H -4.3505 1.2282 -2.2853 0
M  V30 44 H -3.2831 -0.9494 -1.519 0
M  V30 45 H -0.4979 1.1427 -3.0957 0
M  V30 46 H -1.6629 -1.5788 0.0563 0
M  V30 47 H -3.0442 -1.8996 -4.7396 0
M  V30 48 H 1.8054 1.098 -2.2861 0
M  V30 49 H 0.661 -1.6325 0.8575 0
M  V30 50 H 3.604 -0.0763 -2.0414 0
M  V30 51 H 5.2908 0.1775 0.3658 0
M  V30 52 H 5.7358 -1.9116 -1.8606 0
M  V30 53 H 6.9708 -1.4331 -0.713 0
M  V30 54 H 7.3949 1.9397 -1.7329 0
M  V30 55 H 5.4924 -2.2142 1.1813 0
M  V30 56 H 4.3211 -2.8113 -0.03 0
M  V30 57 H 6.3145 -5.5667 0.767 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 2 7 11
M  V30 11 2 10 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 2 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 27 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 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 6 8
M  V30 36 1 11 12
M  V30 37 1 22 23
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 12 41
M  V30 44 1 13 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 20 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 31 54
M  V30 57 1 32 55
M  V30 58 1 32 56
M  V30 59 1 35 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 14 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04264

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(C=CC(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H]

>  <SYNONYMS>


$$$$
DB04265
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 -0.0789 4.4285 -1.4218 0
M  V30 2 C 0.3406 3.6678 -0.5575 0
M  V30 3 O 1.4617 3.9637 0.1298 0
M  V30 4 C -0.313 2.3073 -0.1908 0 CFG=2
M  V30 5 O 0.6025 1.2633 -0.485 0
M  V30 6 O -1.4993 2.1269 -0.9644 0
M  V30 7 C -0.6677 2.2965 1.2876 0
M  V30 8 C 0.1024 -0.0521 -0.2246 0 CFG=2
M  V30 9 C -1.2391 0.9485 1.7011 0 CFG=1
M  V30 10 C -0.3281 -0.2233 1.2564 0 CFG=1
M  V30 11 C 1.1971 -1.0769 -0.6243 0 CFG=2
M  V30 12 O -1.4262 0.9919 3.1215 0
M  V30 13 N -1.0211 -1.5085 1.4646 0
M  V30 14 O 2.3584 -0.8776 0.1971 0
M  V30 15 C 1.6682 -1.0203 -2.0944 0 CFG=2
M  V30 16 C -1.0808 -2.1163 2.6958 0
M  V30 17 O 2.4386 0.1704 -2.3309 0
M  V30 18 C 0.5353 -1.1027 -3.1182 0
M  V30 19 O -0.6296 -1.6008 3.7133 0
M  V30 20 C -1.8059 -3.433 2.7024 0
M  V30 21 O 1.0955 -1.1309 -4.4337 0
M  V30 22 H 1.7758 4.8088 -0.2531 0
M  V30 23 H -1.3915 2.7094 -1.7428 0
M  V30 24 H -1.3935 3.0858 1.5229 0
M  V30 25 H 0.2185 2.504 1.9022 0
M  V30 26 H -0.7712 -0.2285 -0.8644 0
M  V30 27 H -2.2359 0.82 1.2615 0
M  V30 28 H 0.557 -0.2161 1.9057 0
M  V30 29 H 0.8283 -2.0891 -0.423 0
M  V30 30 H -1.1045 0.1483 3.5077 0
M  V30 31 H -1.5704 -1.9006 0.7104 0
M  V30 32 H 2.7704 -0.0622 -0.163 0
M  V30 33 H 2.3724 -1.8437 -2.2659 0
M  V30 34 H 2.4602 0.2878 -3.3016 0
M  V30 35 H -0.0804 -1.9958 -2.9765 0
M  V30 36 H -0.1025 -0.2151 -3.0762 0
M  V30 37 H -2.8681 -3.257 2.8916 0
M  V30 38 H -1.3941 -4.0702 3.4898 0
M  V30 39 H -1.6907 -3.9476 1.7442 0
M  V30 40 H 1.5521 -1.984 -4.5449 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 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 11 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 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 9 10
M  V30 22 1 3 22
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 10 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 17 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 37 1 20 37
M  V30 38 1 20 38
M  V30 39 1 20 39
M  V30 40 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 8 9 10 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04265

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

>  <SYNONYMS>
(-)-N-acetyl-beta-neuraminic acid; beta-sialic acid; N-acetyl-beta-D-neuraminic acid; N-acetyl-β-neuraminic acid; β-Neu5Ac

$$$$
DB04266
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -4.281 -0.7125 -4.281 0
M  V30 2 O -5.256 -1.8375 -4.2127 0
M  V30 3 O -3.3726 -0.7843 -5.5979 0
M  V30 4 O -5.0083 0.6982 -4.4939 0
M  V30 5 C -3.1586 -0.476 -2.9237 0
M  V30 6 C -2.2914 -1.6966 -2.6358 0
M  V30 7 C -1.3477 -1.452 -1.4586 0
M  V30 8 C -0.4765 -2.6801 -1.1804 0
M  V30 9 C 0.5487 -2.4575 -0.0605 0
M  V30 10 C -0.0652 -2.2615 1.3065 0
M  V30 11 C -0.2159 -1.0816 1.9498 0
M  V30 12 C -0.4895 -3.5157 1.9985 0
M  V30 13 N -0.7631 -1.0913 3.2029 0
M  V30 14 N 0.1495 0.1205 1.386 0
M  V30 15 O -0.3614 -4.6217 1.4818 0
M  V30 16 N -1.0238 -3.3777 3.242 0
M  V30 17 C -1.1787 -2.1932 3.8829 0
M  V30 18 C -0.0361 1.4718 1.8965 0
M  V30 19 O -1.6607 -2.1147 5.0084 0
M  V30 20 C 0.9054 2.4496 1.1667 0 CFG=2
M  V30 21 O 0.5808 2.4308 -0.2333 0
M  V30 22 C 2.4063 2.1228 1.3736 0 CFG=2
M  V30 23 O 2.7084 1.8665 2.7456 0
M  V30 24 C 3.2911 3.2808 0.872 0 CFG=2
M  V30 25 O 2.9729 3.6029 -0.493 0
M  V30 26 C 4.7836 2.9444 0.9604 0
M  V30 27 O 5.5266 4.0458 0.4261 0
M  V30 28 H -3.8652 -1.088 -6.382 0
M  V30 29 H -5.7742 0.6434 -5.0941 0
M  V30 30 H -2.5199 0.3884 -3.1375 0
M  V30 31 H -3.7444 -0.2263 -2.0318 0
M  V30 32 H -2.9374 -2.5572 -2.4256 0
M  V30 33 H -1.7143 -1.9493 -3.5329 0
M  V30 34 H -1.9399 -1.2017 -0.5712 0
M  V30 35 H -0.7068 -0.5897 -1.6782 0
M  V30 36 H 0.0701 -2.9433 -2.0946 0
M  V30 37 H -1.1166 -3.5381 -0.942 0
M  V30 38 H 1.2242 -3.3225 -0.0269 0
M  V30 39 H 1.1999 -1.6176 -0.3288 0
M  V30 40 H -0.9013 -0.2194 3.6896 0
M  V30 41 H 0.3536 0.1098 0.3865 0
M  V30 42 H -1.3201 -4.2125 3.7215 0
M  V30 43 H -1.077 1.764 1.7161 0
M  V30 44 H 0.1467 1.5181 2.975 0
M  V30 45 H 0.6918 3.4567 1.5449 0
M  V30 46 H 1.2704 2.9742 -0.6779 0
M  V30 47 H 2.6588 1.2278 0.7899 0
M  V30 48 H 2.3978 0.959 2.9332 0
M  V30 49 H 3.1021 4.1855 1.4627 0
M  V30 50 H 3.7659 4.0723 -0.8325 0
M  V30 51 H 5.1133 2.7534 1.9859 0
M  V30 52 H 5.0204 2.0733 0.3415 0
M  V30 53 H 5.6097 4.7057 1.1383 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 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 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 2 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 16 17
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 7 34
M  V30 35 1 7 35
M  V30 36 1 8 36
M  V30 37 1 8 37
M  V30 38 1 9 38
M  V30 39 1 9 39
M  V30 40 1 13 40
M  V30 41 1 14 41
M  V30 42 1 16 42
M  V30 43 1 18 43
M  V30 44 1 18 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 22 47
M  V30 48 1 23 48
M  V30 49 1 24 49
M  V30 50 1 25 50
M  V30 51 1 26 51
M  V30 52 1 26 52
M  V30 53 1 27 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 22 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04266

>  <SMILES>
[H]N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(CCCCCP(O)(O)=O)C(=O)N([H])C(=O)N1[H]

>  <SYNONYMS>


$$$$
DB04267
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 -0.2385 2.945 -1.4319 0
M  V30 2 C 0.3666 2.4882 -0.4794 0
M  V30 3 O 1.1739 3.287 0.2524 0
M  V30 4 C 0.3371 1.077 0.0223 0
M  V30 5 N -0.4565 0.2237 -0.6715 0
M  V30 6 C 1.0846 0.6875 1.1323 0
M  V30 7 C -0.5049 -1.0621 -0.2419 0
M  V30 8 C 1.0171 -0.6382 1.5526 0
M  V30 9 C -1.3715 -2.0217 -0.989 0
M  V30 10 C 0.2095 -1.5312 0.8561 0
M  V30 11 O -1.5134 -3.2028 -0.7196 0
M  V30 12 O -2.0152 -1.4619 -2.0305 0
M  V30 13 H 1.0848 4.1564 -0.1945 0
M  V30 14 H 1.7105 1.3959 1.6661 0
M  V30 15 H 1.5887 -0.9717 2.4151 0
M  V30 16 H 0.1391 -2.5708 1.1632 0
M  V30 17 H -2.5396 -2.1847 -2.4282 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 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 8 10
M  V30 13 1 3 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 10 16
M  V30 17 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04267

>  <SMILES>
OC(=O)C1=CC=CC(=N1)C(O)=O

>  <SYNONYMS>
2,6-dicarboxypyridine; 2,6-Dipicolinic acid; 2,6-pyridinedicarboxylic acid

$$$$
DB04270
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 -7.583 -1.9912 -0.3183 0
M  V30 2 C -6.713 -1.1842 -0.6031 0
M  V30 3 O -6.9201 -0.3156 -1.619 0
M  V30 4 C -5.3626 -0.9752 0.0849 0 CFG=1
M  V30 5 O -5.245 -1.789 1.2588 0
M  V30 6 C -4.2495 -1.3835 -0.8916 0
M  V30 7 C -5.4518 -1.0897 2.4834 0
M  V30 8 C -2.912 -0.791 -0.504 0
M  V30 9 C -6.9078 -0.7223 2.7048 0
M  V30 10 C -2.1029 -1.4238 0.4452 0
M  V30 11 C -2.4765 0.4142 -1.0687 0
M  V30 12 C -0.8782 -0.8635 0.8134 0
M  V30 13 C -1.2477 0.9727 -0.6986 0
M  V30 14 C -0.4419 0.3332 0.2425 0
M  V30 15 O 0.7701 0.7726 0.6957 0
M  V30 16 C 1.3436 1.9036 0.0367 0
M  V30 17 C 2.7309 2.1648 0.6179 0
M  V30 18 N 3.7451 1.2783 0.0593 0
M  V30 19 C 4.1274 0.07 0.61 0
M  V30 20 C 4.4744 1.5506 -1.0843 0
M  V30 21 C 5.1427 -0.4428 -0.1989 0
M  V30 22 C 3.6661 -0.6195 1.7447 0
M  V30 23 C 5.3593 0.4859 -1.2639 0
M  V30 24 C 4.4325 2.637 -1.976 0
M  V30 25 C 5.7244 -1.6828 0.1426 0
M  V30 26 C 4.2571 -1.8462 2.0602 0
M  V30 27 C 6.2354 0.5083 -2.3704 0
M  V30 28 C 5.3104 2.6344 -3.064 0
M  V30 29 C 5.2747 -2.3726 1.2726 0
M  V30 30 C 6.2016 1.5855 -3.2609 0
M  V30 31 H -7.8142 -0.5562 -1.9443 0
M  V30 32 H -5.2842 0.0888 0.3439 0
M  V30 33 H -4.4812 -1.0696 -1.9172 0
M  V30 34 H -4.1538 -2.4769 -0.927 0
M  V30 35 H -4.8065 -0.205 2.5284 0
M  V30 36 H -5.1317 -1.7611 3.287 0
M  V30 37 H -7.0486 -0.2933 3.7013 0
M  V30 38 H -7.2491 0.0111 1.9683 0
M  V30 39 H -7.5484 -1.6044 2.6068 0
M  V30 40 H -2.4233 -2.3559 0.9068 0
M  V30 41 H -3.0901 0.929 -1.8051 0
M  V30 42 H -0.2563 -1.3687 1.5482 0
M  V30 43 H -0.9539 1.9074 -1.1633 0
M  V30 44 H 0.7176 2.7812 0.2378 0
M  V30 45 H 1.4039 1.7319 -1.0447 0
M  V30 46 H 3.0463 3.1913 0.4024 0
M  V30 47 H 2.7406 2.0447 1.7064 0
M  V30 48 H 2.8645 -0.2262 2.362 0
M  V30 49 H 3.7431 3.4632 -1.8379 0
M  V30 50 H 6.5157 -2.1027 -0.4708 0
M  V30 51 H 3.9118 -2.3966 2.9322 0
M  V30 52 H 6.9324 -0.3084 -2.5313 0
M  V30 53 H 5.2956 3.4649 -3.7659 0
M  V30 54 H 5.7216 -3.3286 1.5322 0
M  V30 55 H 6.8769 1.5997 -4.1124 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 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 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 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 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 13 14
M  V30 31 1 21 23
M  V30 32 1 26 29
M  V30 33 1 28 30
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 6 34
M  V30 38 1 7 35
M  V30 39 1 7 36
M  V30 40 1 9 37
M  V30 41 1 9 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 12 42
M  V30 46 1 13 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 22 48
M  V30 52 1 24 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 28 53
M  V30 57 1 29 54
M  V30 58 1 30 55
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>
DB04270

>  <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C=C1)(OCC)C(O)=O

>  <SYNONYMS>


$$$$
DB04271
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 1.5573 0.7005 -0.7784 0
M  V30 2 C 0.6839 0.2738 -0.0312 0
M  V30 3 O 0.9237 -0.5584 1.023 0
M  V30 4 C -0.727 0.6023 -0.1805 0
M  V30 5 C 2.2936 -0.9273 1.2349 0
M  V30 6 C -1.8545 0.1873 0.5881 0
M  V30 7 C -1.2729 1.4274 -1.1551 0
M  V30 8 C 2.6439 -2.1415 0.3955 0
M  V30 9 N -2.9966 0.7131 0.1262 0
M  V30 10 C -1.8956 -0.7099 1.7718 0
M  V30 11 N -2.6173 1.4538 -0.9215 0
M  V30 12 C -0.6532 2.1826 -2.2706 0
M  V30 13 H 2.3971 -1.1729 2.2969 0
M  V30 14 H 2.9701 -0.089 1.0326 0
M  V30 15 H 3.6684 -2.4681 0.5948 0
M  V30 16 H 1.9603 -2.9689 0.6128 0
M  V30 17 H 2.5486 -1.922 -0.6724 0
M  V30 18 H -1.5052 -1.7 1.5167 0
M  V30 19 H -2.9186 -0.8409 2.1411 0
M  V30 20 H -1.298 -0.2944 2.5894 0
M  V30 21 H -3.3339 1.9552 -1.4367 0
M  V30 22 H -1.4013 2.7378 -2.8462 0
M  V30 23 H 0.0764 2.9025 -1.8865 0
M  V30 24 H -0.1408 1.5004 -2.9562 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 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 9 11
M  V30 13 1 5 13
M  V30 14 1 5 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 10 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04271

>  <SMILES>
CCOC(=O)C1=C(C)NN=C1C

>  <SYNONYMS>


$$$$
DB04272
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 1.7241 -1.6457 0.6266 0
M  V30 2 C 0.5946 -1.3534 0.9794 0
M  V30 3 O 0.0842 -1.8558 2.1295 0
M  V30 4 C -0.3866 -0.3957 0.2813 0
M  V30 5 O -1.7266 -0.7827 0.6535 0
M  V30 6 C -0.2495 -0.6037 -1.2308 0
M  V30 7 C -0.1179 1.0073 0.8271 0
M  V30 8 C -1.0937 0.3168 -2.0661 0
M  V30 9 C 1.2465 1.5075 0.4566 0
M  V30 10 O -1.634 1.3573 -1.737 0
M  V30 11 O -1.1858 -0.116 -3.3417 0
M  V30 12 O 1.6392 1.7802 -0.6637 0
M  V30 13 O 2.066 1.6101 1.5188 0
M  V30 14 H 0.799 -2.4353 2.4731 0
M  V30 15 H -1.6881 -1.0352 1.5986 0
M  V30 16 H 0.7887 -0.4922 -1.5614 0
M  V30 17 H -0.5641 -1.6286 -1.4705 0
M  V30 18 H -0.8616 1.7406 0.5017 0
M  V30 19 H -0.21 1.0047 1.9221 0
M  V30 20 H -1.7298 0.57 -3.7823 0
M  V30 21 H 2.9174 1.9168 1.1391 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 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 3 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 11 20
M  V30 20 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04272

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

>  <SYNONYMS>
2-hydroxy-1,2,3-propanetricarboxyic acid; 2-Hydroxytricarballylic acid; 3-carboxy-3-hydroxypentane-1,5-dioic acid; ácido cítrico; Acidum citricum; Anhydrous citric acid; Citric acid monoglyceride; Citric Acid, Anhydrous; Citric acid,anhydrous; Citronensäure

$$$$
DB04273
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 Cl 0.6579 2.7162 -2.3866 0
M  V30 2 C -0.3851 1.4838 -1.7363 0
M  V30 3 C -1.7384 1.4675 -2.1152 0
M  V30 4 C 0.1191 0.5073 -0.8393 0
M  V30 5 Cl -2.422 2.6202 -3.2126 0
M  V30 6 C -2.5955 0.4919 -1.6137 0
M  V30 7 C -0.7696 -0.4602 -0.3068 0
M  V30 8 C 1.5783 0.4701 -0.4482 0
M  V30 9 C -2.115 -0.4608 -0.7212 0
M  V30 10 C -0.3761 -1.5316 0.6934 0
M  V30 11 N 1.8286 0.8945 0.9285 0
M  V30 12 C 0.8526 -1.3342 1.5897 0
M  V30 13 C 1.1353 0.1191 1.9568 0
M  V30 14 H -3.6419 0.4712 -1.9081 0
M  V30 15 H 1.9785 -0.5329 -0.6421 0
M  V30 16 H 2.1871 1.1058 -1.0962 0
M  V30 17 H -2.8066 -1.2088 -0.3351 0
M  V30 18 H -1.2291 -1.6672 1.3737 0
M  V30 19 H -0.2648 -2.4796 0.1519 0
M  V30 20 H 2.8333 0.8455 1.0943 0
M  V30 21 H 0.6915 -1.908 2.512 0
M  V30 22 H 1.737 -1.7924 1.1297 0
M  V30 23 H 0.203 0.6288 2.2287 0
M  V30 24 H 1.7568 0.1403 2.8603 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 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 7 9
M  V30 14 1 12 13
M  V30 15 1 6 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 10 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 13 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04273

>  <SMILES>
ClC1=CC=C2CCCNCC2=C1Cl

>  <SYNONYMS>


$$$$
DB04274
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 1.3669 2.6548 1.3669 0
M  V30 2 C 0.7836 1.5777 1.4352 0
M  V30 3 C 1.4404 0.3254 1.0192 0
M  V30 4 C -0.5994 1.445 2.0071 0
M  V30 5 C 0.7226 -0.8676 1.1037 0
M  V30 6 C 2.7708 0.3271 0.587 0
M  V30 7 C -1.3252 0.2878 1.3283 0 CFG=2
M  V30 8 O -0.5855 -0.9388 1.5051 0
M  V30 9 C 1.3473 -2.0723 0.7878 0
M  V30 10 C 3.3895 -0.8785 0.2514 0
M  V30 11 C -1.7595 0.4544 -0.1259 0
M  V30 12 C 2.6722 -2.068 0.3601 0
M  V30 13 C -2.3474 -0.6423 -0.7839 0
M  V30 14 C -1.6333 1.658 -0.8366 0
M  V30 15 O 3.2416 -3.2679 0.0511 0
M  V30 16 C -2.7768 -0.545 -2.1087 0
M  V30 17 C -2.0637 1.7539 -2.1636 0
M  V30 18 C -2.6334 0.6541 -2.7991 0
M  V30 19 H -0.4829 1.2479 3.0797 0
M  V30 20 H -1.1425 2.3878 1.8881 0
M  V30 21 H 3.3255 1.2607 0.5215 0
M  V30 22 H -2.2592 0.146 1.8894 0
M  V30 23 H 0.8025 -3.009 0.861 0
M  V30 24 H 4.4229 -0.8705 -0.0814 0
M  V30 25 H -2.468 -1.5905 -0.2619 0
M  V30 26 H -1.1981 2.5464 -0.3852 0
M  V30 27 H 4.1548 -3.1165 -0.2437 0
M  V30 28 H -3.2215 -1.4066 -2.5997 0
M  V30 29 H -1.9524 2.6925 -2.7013 0
M  V30 30 H -2.9655 0.7324 -3.8308 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 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 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 7 8
M  V30 19 1 10 12
M  V30 20 1 17 18
M  V30 21 1 4 19
M  V30 22 1 4 20
M  V30 23 1 6 21
M  V30 24 1 7 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 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>
DB04274

>  <SMILES>
OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC=CC=C1

>  <SYNONYMS>
(-)-7-Hydroxyflavanone

$$$$
DB04275
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 -1.4122 -3.2977 2.1975 0
M  V30 2 C -0.2029 -3.4242 2.0439 0
M  V30 3 N 0.6241 -2.4137 1.6111 0
M  V30 4 C 0.5071 -4.7294 2.2783 0
M  V30 5 C 0.121 -1.0792 1.3379 0
M  V30 6 C -0.5787 -0.9831 -0.0201 0
M  V30 7 C -1.0058 0.4158 -0.335 0
M  V30 8 C -0.2343 1.4277 -0.9936 0
M  V30 9 C -2.2311 0.9785 -0.0352 0
M  V30 10 C -1.0254 2.5758 -1.0633 0
M  V30 11 C 1.0683 1.472 -1.5355 0
M  V30 12 N -2.232 2.2728 -0.4776 0
M  V30 13 C -0.5821 3.7701 -1.6448 0
M  V30 14 C 1.5151 2.6604 -2.1182 0
M  V30 15 C 0.7109 3.7906 -2.173 0
M  V30 16 O 2.7665 2.7517 -2.658 0
M  V30 17 H 1.6128 -2.5924 1.4962 0
M  V30 18 H 0.569 -5.2793 1.3356 0
M  V30 19 H -0.0502 -5.3211 3.0096 0
M  V30 20 H 1.5157 -4.5606 2.6659 0
M  V30 21 H 0.9817 -0.4021 1.3784 0
M  V30 22 H -0.5649 -0.7923 2.1439 0
M  V30 23 H 0.0915 -1.3491 -0.8078 0
M  V30 24 H -1.4533 -1.6454 -0.0396 0
M  V30 25 H -3.1013 0.5634 0.457 0
M  V30 26 H 1.6993 0.5922 -1.4953 0
M  V30 27 H -3.0045 2.9183 -0.389 0
M  V30 28 H -1.2137 4.6511 -1.6885 0
M  V30 29 H 1.0905 4.699 -2.6335 0
M  V30 30 H 3.1996 1.8867 -2.5785 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 10 12
M  V30 17 1 14 15
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 6 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 15 29
M  V30 31 1 16 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04275

>  <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

>  <SYNONYMS>
N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide; N-acetyl serotonin; N-Acetyl-5-hydroxytryptamine

$$$$
DB04276
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3849 -1.2323 -2.3116 0
M  V30 2 C 0.0063 -0.0676 -2.2167 0
M  V30 3 N 1.1985 0.2623 -1.624 0
M  V30 4 C -0.8129 1.109 -2.7842 0 CFG=1
M  V30 5 C 2.0923 -0.7419 -1.0514 0 CFG=2
M  V30 6 O -2.0143 0.6035 -3.3802 0
M  V30 7 C -1.2339 2.0893 -1.6942 0
M  V30 8 C 1.5055 -1.1751 0.3137 0
M  V30 9 C 3.5139 -0.1894 -0.873 0
M  V30 10 C -0.1783 3.1271 -1.4639 0
M  V30 11 O 1.8186 -0.6631 1.3858 0
M  V30 12 N 0.5058 -2.1225 0.2057 0
M  V30 13 C 4.2227 0.206 -2.1849 0
M  V30 14 O 1.0101 3.0116 -1.7154 0
M  V30 15 O -0.6597 4.2285 -0.8613 0
M  V30 16 C -0.1711 -2.6913 1.3458 0
M  V30 17 C 4.4082 -0.9809 -3.1308 0
M  V30 18 C 5.5844 0.8296 -1.8668 0
M  V30 19 C -1.528 -2.035 1.6035 0
M  V30 20 C -1.4144 -0.5613 2.0084 0
M  V30 21 C -2.7725 0.0505 2.3413 0
M  V30 22 N -3.3068 -0.4782 3.6059 0 CHG=1
M  V30 23 C -4.5211 -0.1906 4.0972 0
M  V30 24 N -5.3659 0.6252 3.4628 0
M  V30 25 N -4.905 -0.732 5.2574 0
M  V30 26 H 1.5008 1.2372 -1.6024 0
M  V30 27 H -0.2294 1.5889 -3.5774 0
M  V30 28 H 2.1019 -1.6207 -1.7056 0
M  V30 29 H -1.7828 -0.2596 -3.7783 0
M  V30 30 H -2.1536 2.6037 -1.9989 0
M  V30 31 H -1.4343 1.577 -0.7472 0
M  V30 32 H 4.1219 -0.9354 -0.3437 0
M  V30 33 H 3.4772 0.6918 -0.2177 0
M  V30 34 H 0.1812 -2.3573 -0.7338 0
M  V30 35 H 3.6248 0.966 -2.7025 0
M  V30 36 H 0.1089 4.8325 -0.7689 0
M  V30 37 H 0.4659 -2.6176 2.2337 0
M  V30 38 H -0.3176 -3.7538 1.1252 0
M  V30 39 H 3.4463 -1.3595 -3.489 0
M  V30 40 H 4.9379 -1.8027 -2.6376 0
M  V30 41 H 4.9872 -0.6873 -4.0131 0
M  V30 42 H 5.4694 1.708 -1.2228 0
M  V30 43 H 6.2389 0.1162 -1.3547 0
M  V30 44 H 6.088 1.1538 -2.7837 0
M  V30 45 H -2.0355 -2.5961 2.3969 0
M  V30 46 H -2.151 -2.1163 0.7041 0
M  V30 47 H -0.9758 0.0115 1.1844 0
M  V30 48 H -0.7455 -0.4635 2.8715 0
M  V30 49 H -3.4861 -0.1607 1.5381 0
M  V30 50 H -2.6576 1.1333 2.4576 0
M  V30 51 H -2.7187 -1.095 4.1524 0
M  V30 52 H -6.2815 0.8389 3.8348 0
M  V30 53 H -5.1149 1.0619 2.5858 0
M  V30 54 H -5.8141 -0.5346 5.656 0
M  V30 55 H -4.3029 -1.3542 5.7811 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 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 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 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 2 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 3 26
M  V30 26 1 4 27
M  V30 27 1 5 28
M  V30 28 1 6 29
M  V30 29 1 7 30
M  V30 30 1 7 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 12 34
M  V30 34 1 13 35
M  V30 35 1 15 36
M  V30 36 1 16 37
M  V30 37 1 16 38
M  V30 38 1 17 39
M  V30 39 1 17 40
M  V30 40 1 17 41
M  V30 41 1 18 42
M  V30 42 1 18 43
M  V30 43 1 18 44
M  V30 44 1 19 45
M  V30 45 1 19 46
M  V30 46 1 20 47
M  V30 47 1 20 48
M  V30 48 1 21 49
M  V30 49 1 21 50
M  V30 50 1 22 51
M  V30 51 1 24 52
M  V30 52 1 24 53
M  V30 53 1 25 54
M  V30 54 1 25 55
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>
DB04276

>  <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCC[NH+]=C(N)N

>  <SYNONYMS>


$$$$
DB04277
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 P -1.7633 0.8813 3.5291 0
M  V30 2 O -3.0279 1.6072 3.2444 0
M  V30 3 O -0.4569 1.3163 2.7201 0
M  V30 4 O -1.2861 0.9689 5.0476 0
M  V30 5 O -1.8351 -0.7018 3.3161 0
M  V30 6 C -0.5148 1.3421 1.2978 0
M  V30 7 C 0.0941 0.0536 0.7244 0 CFG=1
M  V30 8 O -0.8496 -1.0251 0.8767 0
M  V30 9 C 0.3628 0.1906 -0.7885 0 CFG=2
M  V30 10 O -0.9088 0.246 -1.4562 0
M  V30 11 C 1.1846 -0.9826 -1.3437 0 CFG=2
M  V30 12 O 2.3772 -1.1418 -0.5619 0
M  V30 13 C 1.6001 -0.7447 -2.7989 0
M  V30 14 O 2.7936 -0.7816 -3.1286 0
M  V30 15 C 0.5122 -0.5195 -3.8397 0
M  V30 16 O 1.0083 -0.757 -5.1524 0
M  V30 17 H -1.2678 1.8918 5.3608 0
M  V30 18 H -2.5879 -1.0698 3.8181 0
M  V30 19 H -1.5512 1.4763 0.9693 0
M  V30 20 H 0.0637 2.2141 0.9774 0
M  V30 21 H 1.0006 -0.2066 1.2808 0
M  V30 22 H -1.0065 -1.1286 1.8427 0
M  V30 23 H 0.8931 1.1294 -0.9881 0
M  V30 24 H -1.4834 -0.3793 -0.9599 0
M  V30 25 H 0.6249 -1.9238 -1.3124 0
M  V30 26 H 3.0774 -1.4403 -1.1796 0
M  V30 27 H -0.3161 -1.2106 -3.666 0
M  V30 28 H 0.1662 0.5153 -3.7874 0
M  V30 29 H 1.9488 -0.489 -5.1431 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 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 4 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 8 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 12 26
M  V30 26 1 15 27
M  V30 27 1 15 28
M  V30 28 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04277

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

>  <SYNONYMS>


$$$$
DB04278
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -7.4009 -1.3353 2.3573 0
M  V30 2 C -7.2179 -0.6083 0.7025 0
M  V30 3 C -5.7509 -0.3461 0.3836 0
M  V30 4 C -5.607 0.302 -0.9915 0
M  V30 5 N -4.2223 0.5678 -1.3043 0
M  V30 6 C -3.3972 -0.3673 -1.897 0
M  V30 7 O -3.7934 -1.4758 -2.2477 0
M  V30 8 C -1.9557 0.1389 -2.1346 0 CFG=1
M  V30 9 N -1.3095 0.4516 -0.8622 0
M  V30 10 C -1.1276 -0.875 -2.912 0
M  V30 11 C -1.4603 1.6505 -0.2101 0
M  V30 12 O -2.268 2.499 -0.5917 0
M  V30 13 C -0.7225 1.775 1.1296 0
M  V30 14 N 0.6501 1.3063 1.1164 0
M  V30 15 C 1.0035 -0.0185 1.1912 0
M  V30 16 O 0.1794 -0.9286 1.1264 0
M  V30 17 C 2.5193 -0.2676 1.2941 0 CFG=2
M  V30 18 N 3.0732 0.7137 2.2514 0
M  V30 19 C 3.2109 -0.0652 -0.0764 0
M  V30 20 C 2.86 0.524 3.5022 0
M  V30 21 C 2.6511 -1.038 -1.1328 0
M  V30 22 C 4.7381 -0.2458 0.0411 0
M  V30 23 N 2.1569 -0.4468 4.1115 0
M  V30 24 N 3.3731 1.3942 4.3862 0
M  V30 25 C 3.3565 -0.8944 -2.479 0
M  V30 26 C 5.4391 -0.1056 -1.3082 0
M  V30 27 C 4.8646 -1.0635 -2.3444 0
M  V30 28 H -6.8682 -0.3105 3.0388 0
M  V30 29 H -7.792 0.3234 0.6724 0
M  V30 30 H -7.6536 -1.2981 -0.0272 0
M  V30 31 H -5.1835 -1.2853 0.4081 0
M  V30 32 H -5.3057 0.3142 1.1392 0
M  V30 33 H -6.0336 -0.3431 -1.7674 0
M  V30 34 H -6.1321 1.2627 -1.02 0
M  V30 35 H -3.8142 1.4711 -1.0583 0
M  V30 36 H -2.0285 1.0637 -2.7207 0
M  V30 37 H -0.8467 -0.3033 -0.3549 0
M  V30 38 H -0.1257 -0.4829 -3.1162 0
M  V30 39 H -1.6001 -1.1161 -3.87 0
M  V30 40 H -1.0115 -1.8093 -2.3509 0
M  V30 41 H -0.6987 2.8313 1.4146 0
M  V30 42 H -1.2829 1.211 1.8828 0
M  V30 43 H 1.4054 1.9665 1.2838 0
M  V30 44 H 2.6897 -1.2945 1.641 0
M  V30 45 H 3.0197 0.9596 -0.425 0
M  V30 46 H 1.5813 -0.8619 -1.2846 0
M  V30 47 H 2.7559 -2.0713 -0.7779 0
M  V30 48 H 5.1594 0.4965 0.7287 0
M  V30 49 H 4.9622 -1.2336 0.4638 0
M  V30 50 H 1.9844 -0.4262 5.1044 0
M  V30 51 H 1.6772 -1.168 3.5894 0
M  V30 52 H 3.4055 1.2155 5.376 0
M  V30 53 H 3.9459 2.1427 4.0195 0
M  V30 54 H 2.9636 -1.6386 -3.1809 0
M  V30 55 H 3.1344 0.0925 -2.9031 0
M  V30 56 H 5.3361 0.926 -1.6666 0
M  V30 57 H 6.5115 -0.2953 -1.1866 0
M  V30 58 H 5.3441 -0.8902 -3.3142 0
M  V30 59 H 5.0927 -2.0964 -2.0543 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 5 6
M  V30 6 2 6 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 11 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 17 18
M  V30 18 1 17 19
M  V30 19 2 18 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 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 27
M  V30 28 1 1 28
M  V30 29 1 2 29
M  V30 30 1 2 30
M  V30 31 1 3 31
M  V30 32 1 3 32
M  V30 33 1 4 33
M  V30 34 1 4 34
M  V30 35 1 5 35
M  V30 36 1 8 36
M  V30 37 1 9 37
M  V30 38 1 10 38
M  V30 39 1 10 39
M  V30 40 1 10 40
M  V30 41 1 13 41
M  V30 42 1 13 42
M  V30 43 1 14 43
M  V30 44 1 17 44
M  V30 45 1 19 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 23 50
M  V30 51 1 23 51
M  V30 52 1 24 52
M  V30 53 1 24 53
M  V30 54 1 25 54
M  V30 55 1 25 55
M  V30 56 1 26 56
M  V30 57 1 26 57
M  V30 58 1 27 58
M  V30 59 1 27 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04278

>  <SMILES>
[H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])CCCS)N([H])[H]

>  <SYNONYMS>
N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide

$$$$
DB04279
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9422 -0.1552 3.1089 0
M  V30 2 C -0.9497 0.3127 2.5754 0
M  V30 3 O 0.2009 0.4281 3.2684 0
M  V30 4 C -0.8415 0.8298 1.1359 0 CFG=2
M  V30 5 O -2.1064 0.8098 0.4813 0
M  V30 6 C 0.2447 0.0747 0.3431 0 CFG=1
M  V30 7 C -0.0861 -1.3991 0.3363 0
M  V30 8 C 0.4903 0.6379 -1.0819 0
M  V30 9 O -1.2039 -1.8883 0.3309 0
M  V30 10 O 1.0051 -2.1853 0.3426 0
M  V30 11 C -0.5641 0.2599 -2.1271 0
M  V30 12 C 1.8744 0.2264 -1.6029 0
M  V30 13 H -0.029 0.0942 4.1623 0
M  V30 14 H -0.563 1.8877 1.2118 0
M  V30 15 H -2.4558 -0.1016 0.5731 0
M  V30 16 H 1.1758 0.184 0.9172 0
M  V30 17 H 0.5003 1.7335 -1.0064 0
M  V30 18 H 0.6517 -3.1001 0.3243 0
M  V30 19 H -0.3169 0.7089 -3.0958 0
M  V30 20 H -1.5585 0.6216 -1.8577 0
M  V30 21 H -0.62 -0.8231 -2.2755 0
M  V30 22 H 2.6596 0.5042 -0.8921 0
M  V30 23 H 2.0948 0.7316 -2.5497 0
M  V30 24 H 1.937 -0.8516 -1.78 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 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 8 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 1 11 20
M  V30 20 1 11 21
M  V30 21 1 12 22
M  V30 22 1 12 23
M  V30 23 1 12 24
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>
DB04279

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

>  <SYNONYMS>


$$$$
DB04280
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 P -3.5496 0.4834 1.0477 0
M  V30 2 O -4.2066 -0.8269 0.7932 0
M  V30 3 O -2.4357 0.5377 2.2015 0
M  V30 4 O -2.8348 1.1399 -0.2163 0
M  V30 5 O -4.5584 1.6456 1.4734 0
M  V30 6 C -1.4428 -0.4724 2.1645 0
M  V30 7 C -0.0291 0.1089 2.2118 0 CFG=1
M  V30 8 O 0.8643 -0.8025 1.5441 0
M  V30 9 C 0.1316 1.4817 1.5601 0 CFG=1
M  V30 10 C 1.7765 -0.0379 0.7482 0 CFG=2
M  V30 11 O -0.013 2.5436 2.4945 0
M  V30 12 C 1.5346 1.4389 1.0115 0
M  V30 13 N 1.6816 -0.4551 -0.6598 0
M  V30 14 C 0.4712 -0.4222 -1.341 0
M  V30 15 C 2.8424 -0.8889 -1.2764 0
M  V30 16 O -0.6107 -0.063 -0.8725 0
M  V30 17 N 0.486 -0.8405 -2.6375 0
M  V30 18 C 2.8489 -1.2486 -2.5612 0
M  V30 19 C 1.6357 -1.1775 -3.3995 0 CFG=1
M  V30 20 O 1.3758 -2.4447 -3.947 0
M  V30 21 H -2.1147 0.5711 -0.5817 0
M  V30 22 H -5.3374 1.6489 0.8905 0
M  V30 23 H -1.5956 -1.1312 3.0269 0
M  V30 24 H -1.5656 -1.1104 1.2819 0
M  V30 25 H 0.2855 0.1664 3.2618 0
M  V30 26 H -0.5709 1.6632 0.7476 0
M  V30 27 H 2.7791 -0.2905 1.1143 0
M  V30 28 H -0.9564 2.5588 2.7494 0
M  V30 29 H 2.2411 1.8036 1.7684 0
M  V30 30 H 1.6684 2.0715 0.128 0
M  V30 31 H 3.7523 -0.9306 -0.684 0
M  V30 32 H -0.3998 -0.8148 -3.1191 0
M  V30 33 H 3.7663 -1.5872 -3.0311 0
M  V30 34 H 1.7511 -0.4507 -4.2086 0
M  V30 35 H 1.0564 -2.9725 -3.1957 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 19 20
M  V30 20 1 10 12
M  V30 21 1 18 19
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 9 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 15 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04280

>  <SMILES>
[H]N1[C@H](O)C=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C1=O

>  <SYNONYMS>


$$$$
DB04282
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 F 3.0174 0.714 0.0 0
M  V30 2 C 1.6675 0.7634 0.1839 0 CFG=1
M  V30 3 C 0.9461 0.9232 -1.1583 0 CFG=2
M  V30 4 C 1.2138 -0.5155 0.8732 0 CFG=1
M  V30 5 O -0.4692 0.9441 -0.9747 0
M  V30 6 O 1.2856 -0.122 -2.0564 0
M  V30 7 O 1.7751 -0.61 2.1955 0
M  V30 8 C -0.3131 -0.5167 1.0026 0 CFG=1
M  V30 9 C -0.9694 -0.2681 -0.3621 0 CFG=1
M  V30 10 O -0.74 -1.758 1.5665 0
M  V30 11 C -2.4896 -0.1164 -0.2258 0
M  V30 12 O -3.0653 0.1531 -1.5068 0
M  V30 13 H 1.4629 1.6241 0.8313 0
M  V30 14 H 1.2511 1.8705 -1.6154 0
M  V30 15 H 1.56 -1.4042 0.3329 0
M  V30 16 H 1.0906 0.2167 -2.9468 0
M  V30 17 H 2.7441 -0.5533 2.0818 0
M  V30 18 H -0.6093 0.2706 1.7081 0
M  V30 19 H -0.7816 -1.1065 -1.0452 0
M  V30 20 H -0.1499 -1.9131 2.3319 0
M  V30 21 H -2.9535 -1.0228 0.1735 0
M  V30 22 H -2.7432 0.7272 0.4245 0
M  V30 23 H -2.5041 0.8455 -1.9039 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 11 12
M  V30 12 1 8 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04282

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

>  <SYNONYMS>
2-deoxy-2-fluoro-alpha-D-glucose; 2-DEOXY-2-FLUORO-GLUCOSE

$$$$
DB04283
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 Br 3.7212 -1.4045 -0.3303 0
M  V30 2 C 1.9415 -0.7952 0.0304 0
M  V30 3 N 1.4771 -1.0722 1.2087 0
M  V30 4 N 1.3335 -0.1241 -0.9973 0
M  V30 5 C 0.198 -0.6604 1.5332 0
M  V30 6 C 0.1002 0.2929 -0.7345 0
M  V30 7 O -0.333 -0.8703 2.6152 0
M  V30 8 C -0.4599 0.0421 0.4796 0
M  V30 9 N -0.7245 0.9748 -1.5606 0
M  V30 10 N -1.7044 0.5971 0.4116 0
M  V30 11 C -1.8184 1.1493 -0.8416 0
M  V30 12 H 1.8028 0.0309 -1.8775 0
M  V30 13 H -2.4024 0.598 1.145 0
M  V30 14 H -2.7159 1.6604 -1.1664 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 8 10
M  V30 10 2 9 11
M  V30 11 2 6 8
M  V30 12 1 10 11
M  V30 13 1 4 12
M  V30 14 1 10 13
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04283

>  <SMILES>
BrC1=NC2=C(NC=N2)C(=O)N1

>  <SYNONYMS>


$$$$
DB04284
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 -0.8682 -1.3421 -2.6066 0
M  V30 2 C -1.4349 -0.9074 -1.5713 0
M  V30 3 O -2.485 -1.2928 -0.9815 0 CHG=-1
M  V30 4 C -0.6656 0.2054 -0.7949 0 CFG=1
M  V30 5 N -0.0159 -0.2133 0.6255 0 CHG=1
M  V30 6 C 0.5147 0.8602 -1.4976 0
M  V30 7 C 1.225 0.6495 0.7761 0
M  V30 8 C 0.3458 -1.6947 0.5711 0
M  V30 9 C -1.0438 0.0075 1.7088 0
M  V30 10 C 1.1916 1.6284 -0.3819 0
M  V30 11 H -1.3954 0.9908 -0.552 0
M  V30 12 H 0.1911 1.5201 -2.3084 0
M  V30 13 H 1.1973 0.115 -1.9222 0
M  V30 14 H 1.2119 1.1463 1.7513 0
M  V30 15 H 2.1069 0.0023 0.7136 0
M  V30 16 H -0.5668 -2.2934 0.5229 0
M  V30 17 H 0.9825 -1.8703 -0.3003 0
M  V30 18 H 0.8905 -1.9363 1.4893 0
M  V30 19 H -0.6005 -0.2907 2.6636 0
M  V30 20 H -1.3012 1.0705 1.7333 0
M  V30 21 H -1.9287 -0.5975 1.4978 0
M  V30 22 H 0.5999 2.5118 -0.1131 0
M  V30 23 H 2.1934 1.9687 -0.6593 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 5 9
M  V30 9 1 6 10
M  V30 10 1 7 10
M  V30 11 1 4 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
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>
DB04284

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

>  <SYNONYMS>
(S)-2-carboxylato-1,1-dimethylpyrrolidinium; L-stachydrine; Methyl hygrate betaine; Methyl hygrate βine; N,N-dimethyl-L-proline; Proline betaine; Stachydrine

$$$$
DB04285
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.4016 -0.7418 3.2177 0
M  V30 2 C 3.0548 -1.1962 3.342 0
M  V30 3 C 1.424 -1.0841 1.521 0
M  V30 4 C 3.5217 -1.5654 2.0811 0
M  V30 5 C 3.8834 -1.2204 4.4764 0
M  V30 6 N 2.5934 -1.4854 1.0571 0
M  V30 7 C 0.1795 -0.8348 0.6306 0 CFG=2
M  V30 8 C 4.8644 -1.9724 1.9468 0
M  V30 9 C 5.2115 -1.6286 4.3179 0
M  V30 10 N -0.9703 -1.5385 1.2405 0
M  V30 11 C 0.4492 -1.4642 -0.7849 0
M  V30 12 C -0.008 0.7179 0.5244 0
M  V30 13 C 5.6988 -2.0006 3.0691 0
M  V30 14 N -0.8037 -2.8465 1.5793 0
M  V30 15 C -2.2722 -1.1429 1.4918 0
M  V30 16 C -0.6651 -1.3257 -1.8056 0
M  V30 17 C 1.2124 1.5065 0.1012 0
M  V30 18 N -1.9347 -3.2967 2.0918 0
M  V30 19 C -2.8477 -2.2878 2.0471 0
M  V30 20 C -3.0265 0.0266 1.3078 0
M  V30 21 C -0.6697 -0.2681 -2.7238 0
M  V30 22 C -1.7096 -2.2584 -1.8477 0
M  V30 23 C 1.7758 2.4632 0.8564 0
M  V30 24 C -4.1906 -2.2834 2.4543 0
M  V30 25 C -4.3676 0.0141 1.7167 0
M  V30 26 C -1.7124 -0.1289 -3.643 0
M  V30 27 C -2.7523 -2.1194 -2.7658 0
M  V30 28 C 2.9914 3.178 0.4542 0
M  V30 29 C -4.9433 -1.1194 2.2847 0
M  V30 30 C -2.7659 -1.0519 -3.6722 0
M  V30 31 C 4.1287 2.4908 0.0099 0
M  V30 32 C 3.0386 4.5721 0.5673 0
M  V30 33 C -3.9033 -0.8902 -4.6447 0
M  V30 34 C 5.2856 3.1904 -0.3401 0
M  V30 35 C 4.196 5.271 0.2156 0
M  V30 36 P -5.4064 -0.0532 -4.0979 0
M  V30 37 F -4.4013 -2.0747 -5.1034 0
M  V30 38 F -3.5767 -0.163 -5.7526 0
M  V30 39 C 5.3176 4.5802 -0.24 0
M  V30 40 O -6.5513 0.1449 -5.046 0
M  V30 41 O -4.9917 1.373 -3.4617 0
M  V30 42 O -5.9412 -0.7853 -2.7619 0
M  V30 43 H 3.5038 -0.9314 5.4518 0
M  V30 44 H 5.2396 -2.264 0.971 0
M  V30 45 H 5.87 -1.6562 5.1837 0
M  V30 46 H 1.3631 -1.0402 -1.2233 0
M  V30 47 H 0.6761 -2.5363 -0.685 0
M  V30 48 H -0.3568 1.1103 1.4895 0
M  V30 49 H -0.7937 0.9553 -0.1995 0
M  V30 50 H 6.7334 -2.3176 2.9619 0
M  V30 51 H 1.6491 1.2647 -0.8657 0
M  V30 52 H -2.628 0.9293 0.8633 0
M  V30 53 H 0.1386 0.4599 -2.7368 0
M  V30 54 H -1.7241 -3.1071 -1.1639 0
M  V30 55 H 1.3544 2.7489 1.8171 0
M  V30 56 H -4.6298 -3.176 2.8869 0
M  V30 57 H -4.9718 0.9102 1.5849 0
M  V30 58 H -1.695 0.7064 -4.3422 0
M  V30 59 H -3.5563 -2.8548 -2.7676 0
M  V30 60 H -5.9857 -1.1033 2.5939 0
M  V30 61 H 4.1273 1.4044 -0.0538 0
M  V30 62 H 2.1728 5.1258 0.9226 0
M  V30 63 H 6.1627 2.6486 -0.6842 0
M  V30 64 H 4.2222 6.3544 0.2995 0
M  V30 65 H 6.2187 5.1242 -0.5114 0
M  V30 66 H -5.7601 1.9675 -3.3767 0
M  V30 67 H -6.865 -0.5497 -2.5577 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 2 5 9
M  V30 9 1 7 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 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 36 42
M  V30 42 1 4 6
M  V30 43 1 9 13
M  V30 44 1 18 19
M  V30 45 1 25 29
M  V30 46 1 27 30
M  V30 47 1 35 39
M  V30 48 1 5 43
M  V30 49 1 8 44
M  V30 50 1 9 45
M  V30 51 1 11 46
M  V30 52 1 11 47
M  V30 53 1 12 48
M  V30 54 1 12 49
M  V30 55 1 13 50
M  V30 56 1 17 51
M  V30 57 1 20 52
M  V30 58 1 21 53
M  V30 59 1 22 54
M  V30 60 1 23 55
M  V30 61 1 24 56
M  V30 62 1 25 57
M  V30 63 1 26 58
M  V30 64 1 27 59
M  V30 65 1 29 60
M  V30 66 1 31 61
M  V30 67 1 32 62
M  V30 68 1 34 63
M  V30 69 1 35 64
M  V30 70 1 39 65
M  V30 71 1 41 66
M  V30 72 1 42 67
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>
DB04285

>  <SMILES>
[H]\C(C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(N1N=NC2=CC=CC=C12)C1=NC2=CC=CC=C2S1)=C(\[H])C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04286
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 -0.7877 1.576 0
M  V30 2 C -1.037 -0.0563 0.9415 0 CFG=1
M  V30 3 C 0.8722 -1.392 0.6171 0
M  V30 4 O -1.868 0.505 1.9507 0
M  V30 5 C -0.4692 1.1042 0.105 0 CFG=2
M  V30 6 C 1.5653 -0.341 -0.2557 0 CFG=2
M  V30 7 O -1.5255 1.7942 -0.5829 0
M  V30 8 C 0.5348 0.5789 -0.9178 0 CFG=1
M  V30 9 O 2.3533 -0.981 -1.2606 0
M  V30 10 O -0.158 -0.164 -1.9422 0
M  V30 11 H -1.665 -0.7202 0.335 0
M  V30 12 H 1.6255 -1.9708 1.1629 0
M  V30 13 H 0.3132 -2.1158 0.0107 0
M  V30 14 H -2.1507 -0.2616 2.4788 0
M  V30 15 H 0.0259 1.8279 0.7641 0
M  V30 16 H 2.2306 0.262 0.3729 0
M  V30 17 H -2.1731 2.0191 0.1163 0
M  V30 18 H 1.0329 1.4039 -1.4392 0
M  V30 19 H 1.7336 -1.1683 -1.9962 0
M  V30 20 H -0.883 0.4319 -2.2279 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 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 6 8
M  V30 11 1 2 11
M  V30 12 1 3 12
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 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 5 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04286

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

>  <SYNONYMS>
β-D-ribopyranose

$$$$
DB04289
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 0.5638 2.7411 2.499 0
M  V30 2 C 0.8182 2.5386 1.3142 0
M  V30 3 N 1.0029 1.2751 0.77 0
M  V30 4 C 0.9282 3.7198 0.4318 0
M  V30 5 C 1.0931 0.9528 -0.6582 0
M  V30 6 C 1.0859 0.1154 1.6592 0
M  V30 7 C 2.1273 3.9761 -0.2508 0
M  V30 8 C -0.1576 4.5935 0.3435 0
M  V30 9 C 0.1242 -0.1858 -1.0432 0
M  V30 10 C 0.1115 -1.0007 1.2382 0
M  V30 11 C 2.2067 5.1154 -1.0731 0
M  V30 12 C -0.0928 5.7313 -0.4659 0
M  V30 13 N 0.2889 -1.3657 -0.1825 0
M  V30 14 C 1.0995 5.961 -1.164 0
M  V30 15 C 3.2247 5.6676 -1.8984 0
M  V30 16 C -0.5001 -2.5258 -0.6225 0
M  V30 17 N 1.4441 6.9867 -2.0164 0
M  V30 18 C 2.7257 6.8162 -2.4684 0
M  V30 19 C -1.9699 -2.5945 -0.204 0
M  V30 20 C 0.0471 -3.828 -0.0322 0
M  V30 21 C -2.2077 -3.7783 0.5346 0
M  V30 22 C -3.0092 -1.7214 -0.4945 0
M  V30 23 C -0.9756 -4.5311 0.6375 0
M  V30 24 C 1.3404 -4.3266 -0.1029 0
M  V30 25 C -3.4741 -4.0713 1.0169 0
M  V30 26 C -4.2846 -2.0174 -0.0068 0
M  V30 27 C -0.7071 -5.7447 1.2497 0
M  V30 28 C 1.6098 -5.5487 0.5147 0
M  V30 29 C -4.5144 -3.1789 0.7459 0
M  V30 30 C 0.5951 -6.2515 1.1853 0
M  V30 31 H 0.8663 1.8222 -1.2795 0
M  V30 32 H 2.1287 0.6529 -0.8576 0
M  V30 33 H 2.1185 -0.2513 1.6079 0
M  V30 34 H 0.8937 0.3992 2.6989 0
M  V30 35 H 2.9794 3.3123 -0.1424 0
M  V30 36 H -1.0612 4.3899 0.9148 0
M  V30 37 H 0.3143 -0.452 -2.0895 0
M  V30 38 H -0.898 0.2014 -0.9804 0
M  V30 39 H -0.9127 -0.6547 1.4245 0
M  V30 40 H 0.2951 -1.8636 1.8879 0
M  V30 41 H -0.9353 6.4117 -0.5374 0
M  V30 42 H 4.2175 5.2665 -2.0549 0
M  V30 43 H -0.4483 -2.6395 -1.7139 0
M  V30 44 H 0.836 7.7553 -2.2635 0
M  V30 45 H 3.1726 7.5278 -3.1497 0
M  V30 46 H -2.852 -0.8286 -1.0876 0
M  V30 47 H 2.1214 -3.7751 -0.616 0
M  V30 48 H -3.6645 -4.9736 1.5881 0
M  V30 49 H -5.1115 -1.342 -0.2151 0
M  V30 50 H -1.4821 -6.2976 1.7694 0
M  V30 51 H 2.6156 -5.9605 0.4792 0
M  V30 52 H -5.5153 -3.3903 1.1152 0
M  V30 53 H 0.8263 -7.2018 1.6608 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 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 1 13 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 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 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 10 13
M  V30 31 1 12 14
M  V30 32 1 17 18
M  V30 33 1 21 23
M  V30 34 1 26 29
M  V30 35 1 28 30
M  V30 36 1 5 31
M  V30 37 1 5 32
M  V30 38 1 6 33
M  V30 39 1 6 34
M  V30 40 1 7 35
M  V30 41 1 8 36
M  V30 42 1 9 37
M  V30 43 1 9 38
M  V30 44 1 10 39
M  V30 45 1 10 40
M  V30 46 1 12 41
M  V30 47 1 15 42
M  V30 48 1 16 43
M  V30 49 1 17 44
M  V30 50 1 18 45
M  V30 51 1 22 46
M  V30 52 1 24 47
M  V30 53 1 25 48
M  V30 54 1 26 49
M  V30 55 1 27 50
M  V30 56 1 28 51
M  V30 57 1 29 52
M  V30 58 1 30 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04289

>  <SMILES>
O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1

>  <SYNONYMS>


$$$$
DB04291
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 2.1212 -2.3571 0.9423 0
M  V30 2 C 0.886 -2.291 1.1133 0
M  V30 3 O 0.1251 -2.6895 2.0629 0 CHG=-1
M  V30 4 C 0.0067 -1.6885 -0.0274 0 CFG=1
M  V30 5 N -1.4446 -2.0365 0.2612 0 CHG=1
M  V30 6 C 0.1374 -0.1902 -0.1755 0
M  V30 7 C 0.2462 0.6565 0.9417 0
M  V30 8 C 0.066 0.3899 -1.4538 0
M  V30 9 C 0.3049 2.0438 0.7843 0
M  V30 10 C 0.1178 1.7763 -1.6088 0
M  V30 11 C 0.2394 2.5914 -0.491 0
M  V30 12 O 0.2912 3.9385 -0.6899 0
M  V30 13 H 0.2556 -2.2002 -0.964 0
M  V30 14 H -2.0747 -1.2379 0.2101 0
M  V30 15 H -1.3605 -2.3405 1.2643 0
M  V30 16 H -1.7546 -2.8583 -0.2535 0
M  V30 17 H 0.3053 0.2455 1.9502 0
M  V30 18 H -0.0179 -0.2301 -2.3441 0
M  V30 19 H 0.405 2.6731 1.6638 0
M  V30 20 H 0.0744 2.2206 -2.5997 0
M  V30 21 H 0.4934 4.3692 0.1573 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 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 11 12
M  V30 12 1 10 11
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 12 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>
DB04291

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

>  <SYNONYMS>
(2S)-Amino(4-Hydroxyphenyl)Acetic Acid; (S)-(4-hydroxyphenyl)glycine; L-2-(p-hydroxyphenyl)glycine; L-4-hydroxyphenylglycine

$$$$
DB04292
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 1.4795 -2.5709 5.7723 0
M  V30 2 C 0.4938 -2.5459 5.0502 0
M  V30 3 O -0.5297 -3.3976 5.2668 0
M  V30 4 C 0.2805 -1.6579 3.8244 0 CFG=1
M  V30 5 N 0.9084 -0.3357 4.0581 0
M  V30 6 C 0.8624 -2.3957 2.6061 0
M  V30 7 C 0.6215 -1.6896 1.2922 0
M  V30 8 C 1.6774 -1.0671 0.6145 0
M  V30 9 C -0.6637 -1.6378 0.7389 0
M  V30 10 C 1.4519 -0.4024 -0.5937 0
M  V30 11 C -0.8878 -0.9739 -0.4688 0
M  V30 12 C 0.1675 -0.3526 -1.15 0
M  V30 13 C -0.0848 0.3668 -2.455 0
M  V30 14 N -0.8665 1.5801 -2.2312 0
M  V30 15 C -1.1661 2.3135 -3.4631 0
M  V30 16 C 0.0518 3.0609 -4.0095 0
M  V30 17 C -2.2857 3.3086 -3.1511 0
M  V30 18 H -0.2643 -3.8774 6.0796 0
M  V30 19 H -0.7958 -1.4878 3.7074 0
M  V30 20 H 1.8886 -0.4801 4.3067 0
M  V30 21 H 0.9053 0.1892 3.1832 0
M  V30 22 H 1.9396 -2.5598 2.7477 0
M  V30 23 H 0.4285 -3.4026 2.536 0
M  V30 24 H 2.6856 -1.0923 1.0222 0
M  V30 25 H -1.5033 -2.1103 1.2441 0
M  V30 26 H 2.2882 0.0758 -1.0982 0
M  V30 27 H -1.8951 -0.9316 -0.8791 0
M  V30 28 H -0.618 -0.3171 -3.1269 0
M  V30 29 H 0.8749 0.5984 -2.9298 0
M  V30 30 H -0.3745 2.1796 -1.5699 0
M  V30 31 H -1.5408 1.6226 -4.2283 0
M  V30 32 H 0.842 2.3713 -4.3217 0
M  V30 33 H 0.4722 3.7435 -3.2624 0
M  V30 34 H -0.2242 3.6563 -4.8867 0
M  V30 35 H -1.9778 4.04 -2.395 0
M  V30 36 H -3.1779 2.7921 -2.7793 0
M  V30 37 H -2.5755 3.8595 -4.0526 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 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 11 12
M  V30 18 1 3 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 6 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 11 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 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 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04292

>  <SMILES>
CC(C)NCC1=CC=C(C[C@H](N)C(O)=O)C=C1

>  <SYNONYMS>


$$$$
DB04293
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 3.6468 5.3521 1.4575 0
M  V30 2 C 2.6329 3.9623 1.2802 0
M  V30 3 C 3.0082 2.7143 1.6233 0
M  V30 4 C 1.2559 4.2612 0.7155 0
M  V30 5 N 2.1509 1.6853 1.3983 0
M  V30 6 C 4.3083 2.432 2.2744 0
M  V30 7 C 0.2602 3.1025 0.9254 0
M  V30 8 C 1.9842 0.404 1.7658 0
M  V30 9 C 0.9692 1.812 0.5592 0 CFG=2
M  V30 10 O 4.7572 2.9625 3.2736 0
M  V30 11 O 4.9869 1.4809 1.6059 0
M  V30 12 O 2.6585 -0.3769 2.393 0
M  V30 13 C 0.548 0.4101 1.1225 0 CFG=1
M  V30 14 N 0.309 -0.6463 0.109 0
M  V30 15 C -0.6672 -0.5095 -0.8567 0
M  V30 16 O -1.3682 0.5017 -0.9284 0
M  V30 17 C -0.8033 -1.7127 -1.827 0 CFG=2
M  V30 18 N -0.9898 -1.2128 -3.2006 0
M  V30 19 C -1.928 -2.6478 -1.4231 0
M  V30 20 C -3.2265 -2.1754 -1.1707 0
M  V30 21 C -1.6872 -4.0284 -1.3286 0
M  V30 22 C -4.2489 -3.0569 -0.8144 0
M  V30 23 C -2.7117 -4.908 -0.9727 0
M  V30 24 C -3.9909 -4.4218 -0.7137 0
M  V30 25 H 0.8371 5.1634 1.1772 0
M  V30 26 H 1.36 4.4604 -0.3585 0
M  V30 27 H -0.6292 3.25 0.3039 0
M  V30 28 H -0.0719 3.0843 1.9713 0
M  V30 29 H 1.2361 1.7854 -0.5077 0
M  V30 30 H 5.7839 1.3312 2.1544 0
M  V30 31 H -0.2505 0.4331 1.873 0
M  V30 32 H 0.8555 -1.5011 0.1394 0
M  V30 33 H 0.1466 -2.2606 -1.8133 0
M  V30 34 H -1.3211 -1.9798 -3.7839 0
M  V30 35 H -1.7501 -0.5294 -3.1786 0
M  V30 36 H -3.4551 -1.1133 -1.2476 0
M  V30 37 H -0.6987 -4.4336 -1.5354 0
M  V30 38 H -5.2482 -2.6766 -0.617 0
M  V30 39 H -2.5125 -5.9743 -0.9003 0
M  V30 40 H -4.7883 -5.1068 -0.4371 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 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 8 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 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 7 9
M  V30 25 1 9 13
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 7 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04293

>  <SMILES>
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04294
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 P 4.1869 2.0918 -2.6781 0
M  V30 2 O 4.8975 2.3996 -1.4087 0
M  V30 3 O 2.8287 1.2575 -2.5768 0
M  V30 4 O 3.7864 3.3747 -3.5387 0
M  V30 5 O 5.0444 1.2528 -3.7282 0
M  V30 6 C 1.8163 1.7801 -1.7281 0
M  V30 7 C 0.7174 0.7287 -1.5512 0 CFG=1
M  V30 8 O 1.2563 -0.3542 -0.7524 0
M  V30 9 C -0.4933 1.2897 -0.8033 0 CFG=1
M  V30 10 C 0.4948 -0.462 0.4621 0 CFG=1
M  V30 11 O -1.7138 0.664 -1.2136 0
M  V30 12 C -0.1975 0.8908 0.6324 0 CFG=2
M  V30 13 O -0.432 -1.5238 0.3334 0
M  V30 14 O -1.3558 0.8575 1.4523 0
M  V30 15 P -0.5331 -2.5755 1.5383 0 CFG=2
M  V30 16 O 0.7913 -3.009 2.0856 0
M  V30 17 O -1.2667 -3.8069 0.8124 0
M  V30 18 C -1.6929 -1.9644 2.7287 0
M  V30 19 P -3.351 -1.5432 2.2992 0
M  V30 20 O -3.614 -0.6329 1.1467 0
M  V30 21 O -4.1757 -2.9106 2.18 0
M  V30 22 O -4.0009 -0.9556 3.6455 0
M  V30 23 H 4.564 3.9402 -3.6922 0
M  V30 24 H 5.395 0.44 -3.3204 0
M  V30 25 H 2.2622 2.0388 -0.7616 0
M  V30 26 H 1.4125 2.6849 -2.1935 0
M  V30 27 H 0.4414 0.3025 -2.5219 0
M  V30 28 H -0.6344 2.3678 -0.9236 0
M  V30 29 H 1.1877 -0.6476 1.2884 0
M  V30 30 H -1.8054 0.7613 -2.1771 0
M  V30 31 H 0.5148 1.6042 1.0634 0
M  V30 32 H -2.0913 0.5603 0.859 0
M  V30 33 H -0.6544 -4.2842 0.2205 0
M  V30 34 H -1.2353 -1.0817 3.188 0
M  V30 35 H -1.7476 -2.7092 3.5312 0
M  V30 36 H -5.0512 -2.7979 1.7667 0
M  V30 37 H -4.8516 -0.5056 3.4894 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 2 15 16
M  V30 16 1 15 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 19 22
M  V30 22 1 10 12
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 6 26
M  V30 27 1 7 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 12 31
M  V30 32 1 14 32
M  V30 33 1 17 33
M  V30 34 1 18 34
M  V30 35 1 18 35
M  V30 36 1 21 36
M  V30 37 1 22 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04294

>  <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@@]([H])(OP(O)(=O)CP(O)(O)=O)O[C@]1([H])COP(O)(O)=O

>  <SYNONYMS>


$$$$
DB04295
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 -1.505 0.5542 -1.188 0
M  V30 2 C -0.6276 0.9025 -0.41 0
M  V30 3 N -0.7305 1.918 0.5121 0
M  V30 4 N 0.578 0.2486 -0.2964 0
M  V30 5 C -1.6613 2.9367 0.4621 0
M  V30 6 C 0.8867 -0.8743 -1.1468 0 CFG=2
M  V30 7 O -2.2464 3.321 -0.5424 0
M  V30 8 C -1.8286 3.6939 1.7336 0
M  V30 9 O 0.0442 -1.9534 -0.746 0
M  V30 10 C 2.3547 -1.3064 -0.9897 0 CFG=2
M  V30 11 C -2.0917 5.0675 1.6669 0
M  V30 12 C -1.7535 3.0599 2.9815 0
M  V30 13 C 0.1703 -3.0866 -1.6235 0 CFG=1
M  V30 14 O 3.2547 -0.251 -1.3504 0
M  V30 15 C 2.6025 -2.5334 -1.8678 0 CFG=2
M  V30 16 C -2.2485 5.8081 2.8394 0
M  V30 17 C -1.9126 3.8055 4.1519 0
M  V30 18 C 1.5979 -3.6513 -1.5517 0 CFG=2
M  V30 19 C -0.8797 -4.1053 -1.1731 0
M  V30 20 O 3.9444 -2.999 -1.6515 0
M  V30 21 C -2.1542 5.1777 4.0799 0
M  V30 22 O 1.8249 -4.7096 -2.4863 0
M  V30 23 O -2.1859 -3.5481 -1.3078 0
M  V30 24 H -0.1208 1.854 1.3081 0
M  V30 25 H 1.3692 0.7734 0.0468 0
M  V30 26 H 0.6659 -0.5764 -2.1802 0
M  V30 27 H 2.5693 -1.5576 0.057 0
M  V30 28 H -2.1759 5.5621 0.7008 0
M  V30 29 H -1.6074 1.9861 3.0604 0
M  V30 30 H -0.0768 -2.7707 -2.6458 0
M  V30 31 H 4.1269 -0.6849 -1.4521 0
M  V30 32 H 2.5529 -2.2574 -2.9288 0
M  V30 33 H -2.4515 6.8749 2.7837 0
M  V30 34 H -1.8632 3.3157 5.1216 0
M  V30 35 H 1.8123 -4.0447 -0.55 0
M  V30 36 H -0.843 -5.0178 -1.7739 0
M  V30 37 H -0.7451 -4.3694 -0.119 0
M  V30 38 H 4.0065 -3.8363 -2.1547 0
M  V30 39 H -2.284 5.7556 4.9922 0
M  V30 40 H 1.3259 -5.4931 -2.1926 0
M  V30 41 H -2.1284 -2.6228 -0.99 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 6 10
M  V30 10 2 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 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 15 18
M  V30 24 1 17 21
M  V30 25 1 3 24
M  V30 26 1 4 25
M  V30 27 1 6 26
M  V30 28 1 10 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 15 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 20 38
M  V30 40 1 21 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04295

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

>  <SYNONYMS>
N-benzoyl-N'-beta-D-glucopyranosyl urea

$$$$
DB04296
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 -2.8579 2.3167 -0.8489 0
M  V30 2 C -1.8484 1.7537 -1.2456 0
M  V30 3 O -1.7183 1.4172 -2.5431 0
M  V30 4 C -0.6207 1.3905 -0.4009 0 CFG=1
M  V30 5 N -0.7656 1.9498 0.9641 0
M  V30 6 C -0.4437 -0.1294 -0.3409 0
M  V30 7 C 0.8069 -0.5504 0.4318 0
M  V30 8 C 1.009 -2.0541 0.4222 0
M  V30 9 O 0.257 -2.8234 -0.1746 0
M  V30 10 C 2.1999 -2.5692 1.1878 0
M  V30 11 H -2.5624 1.7014 -2.9529 0
M  V30 12 H 0.2521 1.8637 -0.8646 0
M  V30 13 H -0.9367 2.9547 0.8756 0
M  V30 14 H -1.64 1.5921 1.3589 0
M  V30 15 H -0.3854 -0.5294 -1.3616 0
M  V30 16 H -1.3315 -0.5953 0.1082 0
M  V30 17 H 0.7359 -0.2355 1.4783 0
M  V30 18 H 1.6947 -0.0895 -0.0147 0
M  V30 19 H 2.2454 -3.659 1.11 0
M  V30 20 H 3.1158 -2.1464 0.768 0
M  V30 21 H 2.1052 -2.2943 2.2412 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 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 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 10 19
M  V30 19 1 10 20
M  V30 20 1 10 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>
DB04296

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

>  <SYNONYMS>


$$$$
DB04297
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 4.7757 -3.5997 0.2344 0
M  V30 2 C 4.3473 -3.3968 1.3654 0
M  V30 3 N 4.575 -4.2566 2.4056 0
M  V30 4 C 3.5397 -2.2112 1.7431 0
M  V30 5 O 5.338 -5.4092 2.1172 0
M  V30 6 C 3.2532 -1.2784 0.8207 0
M  V30 7 C 2.4704 -0.0595 1.0314 0
M  V30 8 C 2.2692 0.7601 -0.022 0
M  V30 9 C 1.9531 0.2143 2.4207 0
M  V30 10 C 1.4787 2.0486 -0.068 0 CFG=2
M  V30 11 C 0.5949 2.0335 -1.3227 0
M  V30 12 C 2.4321 3.244 -0.1109 0
M  V30 13 O 0.9999 2.4552 -2.407 0
M  V30 14 C -0.7924 1.4805 -1.2419 0
M  V30 15 C -1.2419 0.7025 -0.1777 0
M  V30 16 C -1.6759 1.7491 -2.2879 0
M  V30 17 C -2.5598 0.2159 -0.1622 0
M  V30 18 C -2.9896 1.2576 -2.2583 0
M  V30 19 C -3.4754 0.4777 -1.1961 0
M  V30 20 N -4.7777 -0.006 -1.1695 0
M  V30 21 C -5.7028 0.2626 -2.264 0
M  V30 22 C -5.2561 -0.833 -0.0691 0
M  V30 23 H 4.2531 -4.1431 3.3586 0
M  V30 24 H 3.2031 -2.141 2.7679 0
M  V30 25 H 5.5345 -5.2946 1.1609 0
M  V30 26 H 3.6316 -1.4307 -0.1926 0
M  V30 27 H 2.7136 0.4932 -0.9846 0
M  V30 28 H 1.4578 1.1828 2.5167 0
M  V30 29 H 2.7759 0.2195 3.1443 0
M  V30 30 H 1.2283 -0.5514 2.7174 0
M  V30 31 H 0.8327 2.1865 0.8023 0
M  V30 32 H 1.8729 4.1805 -0.2152 0
M  V30 33 H 3.1289 3.182 -0.9548 0
M  V30 34 H 3.0235 3.3046 0.8092 0
M  V30 35 H -0.5951 0.4373 0.6513 0
M  V30 36 H -1.3548 2.3455 -3.1401 0
M  V30 37 H -2.8502 -0.3875 0.6932 0
M  V30 38 H -3.6242 1.5061 -3.1042 0
M  V30 39 H -5.8613 1.3398 -2.3855 0
M  V30 40 H -6.688 -0.1822 -2.0866 0
M  V30 41 H -5.3283 -0.1588 -3.2031 0
M  V30 42 H -4.6751 -1.7589 0.0034 0
M  V30 43 H -6.3037 -1.1249 -0.2002 0
M  V30 44 H -5.1967 -0.2908 0.881 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 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 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 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 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 18 19
M  V30 23 1 3 23
M  V30 24 1 4 24
M  V30 25 1 5 25
M  V30 26 1 6 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 9 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 12 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 21 39
M  V30 40 1 21 40
M  V30 41 1 21 41
M  V30 42 1 22 42
M  V30 43 1 22 43
M  V30 44 1 22 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>
DB04297

>  <SMILES>
C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C

>  <SYNONYMS>
TSA

$$$$
DB04298
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7611 0.0799 -2.7227 0
M  V30 2 C 1.3324 -1.0341 -1.4586 0
M  V30 3 C 1.1255 1.6323 -2.0687 0
M  V30 4 C 1.9575 -0.8746 -0.1115 0
M  V30 5 C 0.5411 -2.094 -1.7007 0
M  V30 6 C 1.8588 2.8437 -1.9983 0
M  V30 7 C -0.2303 1.6153 -1.6701 0
M  V30 8 O 2.8999 -0.1233 0.1057 0
M  V30 9 O 1.4538 -1.6479 0.89 0
M  V30 10 O -0.0401 -2.354 -2.928 0
M  V30 11 C 0.2205 -3.0896 -0.631 0
M  V30 12 C 1.1793 3.9512 -1.4243 0
M  V30 13 C 3.3158 3.0408 -2.5094 0
M  V30 14 C -0.8752 2.736 -1.1303 0
M  V30 15 C 0.2238 -2.4189 0.7554 0 CFG=1
M  V30 16 C -0.1457 3.909 -0.96 0
M  V30 17 C 3.8617 4.4852 -2.3045 0
M  V30 18 C 4.3143 2.1304 -1.7637 0
M  V30 19 C 3.3981 2.7969 -4.0335 0
M  V30 20 C -2.3189 2.6285 -0.7267 0
M  V30 21 C 0.2418 -3.5018 1.8748 0
M  V30 22 C -0.959 -1.4255 0.9518 0
M  V30 23 N -0.7203 5.0642 -0.4501 0
M  V30 24 C 1.4673 -4.4313 1.8632 0
M  V30 25 C 0.2916 -2.9457 3.3037 0
M  V30 26 C -2.3533 -2.0613 1.0039 0
M  V30 27 C 1.5779 -4.9937 3.2804 0
M  V30 28 C 0.6377 -4.1637 4.146 0
M  V30 29 C -3.4437 -1.0177 1.0641 0
M  V30 30 C -3.6432 -0.2616 2.2288 0
M  V30 31 C -4.2687 -0.7881 -0.0454 0
M  V30 32 C -4.6462 0.7087 2.2832 0
M  V30 33 C -5.2725 0.1801 0.0096 0
M  V30 34 C -5.4525 0.9213 1.1706 0
M  V30 35 O -6.441 1.8601 1.1783 0
M  V30 36 H -0.8201 0.7097 -1.8007 0
M  V30 37 H 0.279 -1.6777 -3.5586 0
M  V30 38 H 0.9877 -3.8698 -0.6966 0
M  V30 39 H -0.7398 -3.5771 -0.8262 0
M  V30 40 H 1.6818 4.9082 -1.3208 0
M  V30 41 H 3.8937 4.7596 -1.2434 0
M  V30 42 H 4.8865 4.5805 -2.6849 0
M  V30 43 H 3.2592 5.2277 -2.8409 0
M  V30 44 H 4.1986 1.0733 -2.0051 0
M  V30 45 H 5.3495 2.3825 -2.0241 0
M  V30 46 H 4.2118 2.2419 -0.6781 0
M  V30 47 H 2.6676 3.4142 -4.5697 0
M  V30 48 H 3.2194 1.7586 -4.3167 0
M  V30 49 H 4.3926 3.0499 -4.4203 0
M  V30 50 H -2.4075 2.6415 0.3639 0
M  V30 51 H -2.7662 1.7006 -1.0951 0
M  V30 52 H -2.9022 3.4521 -1.1512 0
M  V30 53 H -0.6517 -4.1337 1.7763 0
M  V30 54 H -0.9455 -0.6699 0.1588 0
M  V30 55 H -0.7836 -0.8412 1.8655 0
M  V30 56 H -0.1375 5.8639 -0.2439 0
M  V30 57 H -1.6269 5.0243 -0.0064 0
M  V30 58 H 2.3852 -3.8841 1.62 0
M  V30 59 H 1.3616 -5.2376 1.1304 0
M  V30 60 H 1.0741 -2.1852 3.4091 0
M  V30 61 H -0.6574 -2.504 3.6207 0
M  V30 62 H -2.5171 -2.7002 0.1299 0
M  V30 63 H -2.4563 -2.7098 1.8813 0
M  V30 64 H 1.2956 -6.0515 3.3118 0
M  V30 65 H 2.6107 -4.9208 3.6381 0
M  V30 66 H 1.0902 -3.8886 5.1034 0
M  V30 67 H -0.2705 -4.7391 4.361 0
M  V30 68 H -3.016 -0.4251 3.1027 0
M  V30 69 H -4.1371 -1.3592 -0.9615 0
M  V30 70 H -4.78 1.2829 3.1943 0
M  V30 71 H -5.9107 0.3562 -0.8514 0
M  V30 72 H -6.4747 2.2661 2.0598 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 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 2 7 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 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 1 16 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 1 11 15
M  V30 36 1 14 16
M  V30 37 1 27 28
M  V30 38 1 33 34
M  V30 39 1 7 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 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 18 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 20 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 58 1 22 55
M  V30 59 1 23 56
M  V30 60 1 23 57
M  V30 61 1 24 58
M  V30 62 1 24 59
M  V30 63 1 25 60
M  V30 64 1 25 61
M  V30 65 1 26 62
M  V30 66 1 26 63
M  V30 67 1 27 64
M  V30 68 1 27 65
M  V30 69 1 28 66
M  V30 70 1 28 67
M  V30 71 1 30 68
M  V30 72 1 31 69
M  V30 73 1 32 70
M  V30 74 1 33 71
M  V30 75 1 35 72
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>
DB04298

>  <SMILES>
CC1=CC(SC2=C(O)C[C@](CCC3=CC=C(O)C=C3)(OC2=O)C2CCCC2)=C(C=C1N)C(C)(C)C

>  <SYNONYMS>


$$$$
DB04299
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 -0.8446 0.3838 1.7667 0
M  V30 2 C -1.3689 0.3197 0.6735 0
M  V30 3 O -2.5188 0.9476 0.3848 0
M  V30 4 C -0.9269 -0.4631 -0.4846 0
M  V30 5 C 0.3585 -0.6422 -0.8129 0
M  V30 6 C 1.471 0.0417 -0.146 0
M  V30 7 O 1.4984 1.1847 0.2625 0
M  V30 8 O 2.5356 -0.7724 -0.0892 0
M  V30 9 H -2.7182 1.4474 1.2043 0
M  V30 10 H -1.7141 -0.9367 -1.0587 0
M  V30 11 H 0.6324 -1.2914 -1.6357 0
M  V30 12 H 3.2085 -0.2361 0.3804 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>
DB04299

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

>  <SYNONYMS>


$$$$
DB04301
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.2258 -0.1571 0.4715 0
M  V30 2 C 2.1985 -0.0373 -0.4955 0
M  V30 3 O 2.7719 0.007 -1.7917 0
M  V30 4 C 1.4844 1.2534 -0.2379 0
M  V30 5 C 1.3158 -1.2461 -0.4236 0
M  V30 6 N 1.0701 2.1366 -1.1317 0
M  V30 7 N 1.252 1.7083 1.0404 0
M  V30 8 N 0.9044 -1.8906 0.656 0
M  V30 9 N 0.8807 -1.8843 -1.5638 0
M  V30 10 C 0.589 3.1963 -0.4071 0
M  V30 11 C 0.7043 2.9643 0.9584 0
M  V30 12 C 0.2111 -2.9807 0.1943 0
M  V30 13 C 0.1917 -3.0112 -1.1948 0
M  V30 14 C 0.0513 4.4112 -0.8514 0
M  V30 15 C 0.3235 3.8971 1.9303 0
M  V30 16 C -0.4203 -4.0076 0.9083 0
M  V30 17 C -0.4195 -4.0311 -1.9332 0
M  V30 18 C -0.3394 5.3657 0.0993 0
M  V30 19 C -0.2031 5.125 1.4782 0
M  V30 20 C -1.0427 -5.0437 0.1954 0
M  V30 21 C -1.044 -5.0687 -1.2109 0
M  V30 22 C -0.5981 6.1614 2.4466 0
M  V30 23 C -1.6878 -6.1832 -1.9264 0
M  V30 24 N 0.2741 6.5714 3.3415 0 CHG=1
M  V30 25 N -1.8125 6.6636 2.3941 0
M  V30 26 N -2.9428 -6.4777 -1.6654 0 CHG=1
M  V30 27 N -0.9956 -6.8639 -2.8136 0
M  V30 28 H 3.3556 -1.113 0.5995 0
M  V30 29 H 2.8456 0.9582 -1.9998 0
M  V30 30 H 1.524 1.2092 1.8781 0
M  V30 31 H 1.1138 -1.5806 -2.5016 0
M  V30 32 H -0.0373 4.6072 -1.916 0
M  V30 33 H 0.4297 3.6717 2.9877 0
M  V30 34 H -0.4062 -4.0008 1.9943 0
M  V30 35 H -0.4136 -4.0098 -3.0195 0
M  V30 36 H -0.7289 6.3166 -0.2632 0
M  V30 37 H -1.5063 -5.8482 0.7657 0
M  V30 38 H 1.2165 6.1933 3.343 0
M  V30 39 H 0.061 7.2858 4.025 0
M  V30 40 H -2.1332 7.384 3.0274 0
M  V30 41 H -2.4762 6.318 1.7077 0
M  V30 42 H -3.4649 -5.9278 -0.9901 0
M  V30 43 H -3.4329 -7.2333 -2.1255 0
M  V30 44 H -1.3849 -7.6413 -3.3304 0
M  V30 45 H -0.0176 -6.6433 -2.9741 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 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 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 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 19 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 2 10 11
M  V30 28 2 12 13
M  V30 29 1 18 19
M  V30 30 1 20 21
M  V30 31 1 1 28
M  V30 32 1 3 29
M  V30 33 1 7 30
M  V30 34 1 9 31
M  V30 35 1 14 32
M  V30 36 1 15 33
M  V30 37 1 16 34
M  V30 38 1 17 35
M  V30 39 1 18 36
M  V30 40 1 20 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 26 42
M  V30 46 1 26 43
M  V30 47 1 27 44
M  V30 48 1 27 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04301

>  <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(O)(O)C1=NC2=C(N1)C=C(C=C2)C([NH3+])=[NH2+]

>  <SYNONYMS>


$$$$
DB04303
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 2.6142 1.346 -1.1084 0
M  V30 2 C 1.6359 0.8587 -1.6561 0
M  V30 3 O 1.3451 1.1882 -2.932 0
M  V30 4 C 0.6435 -0.1114 -1.0416 0 CFG=1
M  V30 5 O 1.4096 -1.2436 -0.6046 0
M  V30 6 C -0.0667 0.5776 0.1343 0 CFG=1
M  V30 7 C 0.6296 -2.2421 0.0368 0 CFG=2
M  V30 8 O -0.9849 1.5963 -0.3056 0
M  V30 9 C -0.913 -0.4634 0.8793 0 CFG=1
M  V30 10 O -0.3242 -2.7948 -0.8623 0
M  V30 11 C -0.0767 -1.6778 1.2766 0 CFG=1
M  V30 12 C -0.5033 2.9174 -0.083 0
M  V30 13 O -1.4806 0.1127 2.0703 0
M  V30 14 O -0.9368 -2.6731 1.8533 0
M  V30 15 H 2.0843 1.771 -3.2039 0
M  V30 16 H -0.0683 -0.4187 -1.8176 0
M  V30 17 H 0.6584 1.0023 0.8427 0
M  V30 18 H 1.2966 -3.0584 0.3327 0
M  V30 19 H -1.7717 -0.7722 0.2694 0
M  V30 20 H -0.9316 -3.305 -0.2901 0
M  V30 21 H 0.6594 -1.39 2.0367 0
M  V30 22 H -0.3532 3.0914 0.9868 0
M  V30 23 H -1.2578 3.6207 -0.4456 0
M  V30 24 H 0.426 3.0951 -0.6289 0
M  V30 25 H -1.9547 0.9119 1.7657 0
M  V30 26 H -1.4561 -2.1918 2.5302 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 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 9 13
M  V30 13 1 11 14
M  V30 14 1 9 11
M  V30 15 1 3 15
M  V30 16 1 4 16
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 12 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04303

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

>  <SYNONYMS>


$$$$
DB04304
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 O 3.4286 1.4794 -0.5448 0
M  V30 2 C 2.313 1.0223 -0.7358 0
M  V30 3 O 1.294 1.8555 -1.0407 0
M  V30 4 C 1.9005 -0.4477 -0.7109 0 CFG=1
M  V30 5 O 3.0688 -1.2817 -0.6887 0
M  V30 6 C 1.0436 -0.7988 0.5127 0 CFG=1
M  V30 7 O 1.8395 -0.6202 1.7069 0
M  V30 8 C -0.2727 -0.015 0.6909 0 CFG=2
M  V30 9 O -0.9027 -0.5546 1.8786 0
M  V30 10 C -1.2393 -0.1682 -0.4938 0 CFG=1
M  V30 11 O -1.6038 -1.5505 -0.6474 0
M  V30 12 C -2.5325 0.6309 -0.3018 0
M  V30 13 O -3.3612 0.481 -1.4532 0
M  V30 14 H 1.7351 2.733 -1.087 0
M  V30 15 H 1.38 -0.6724 -1.6466 0
M  V30 16 H 3.5021 -1.0859 0.1672 0
M  V30 17 H 0.8302 -1.8752 0.4867 0
M  V30 18 H 1.2523 -0.8869 2.4429 0
M  V30 19 H -0.0622 1.0379 0.9062 0
M  V30 20 H -1.3989 0.1704 2.3027 0
M  V30 21 H -0.774 0.1389 -1.4349 0
M  V30 22 H -1.7764 -1.8906 0.2542 0
M  V30 23 H -2.3256 1.6962 -0.1647 0
M  V30 24 H -3.1068 0.2658 0.5554 0
M  V30 25 H -3.3055 -0.4633 -1.7019 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 1 8 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 3 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 11 22
M  V30 22 1 12 23
M  V30 23 1 12 24
M  V30 24 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04304

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

>  <SYNONYMS>
Xylosecarboxylic acid

$$$$
DB04306
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 S 0.4824 -1.6894 0.8846 0
M  V30 2 C -0.6886 -0.3577 1.2002 0
M  V30 3 C 0.5793 -1.7505 -0.8981 0
M  V30 4 C -0.3914 0.7833 2.0246 0
M  V30 5 C -1.972 -0.5156 0.6517 0
M  V30 6 C 0.5379 -0.603 -1.6967 0
M  V30 7 C 0.7515 -2.9951 -1.5127 0
M  V30 8 C 0.8212 1.127 2.661 0
M  V30 9 C -1.4103 1.7203 2.2573 0
M  V30 10 C -2.9552 0.4313 0.8891 0
M  V30 11 C 0.6333 -0.702 -3.0883 0
M  V30 12 C 0.8465 -3.0952 -2.9039 0
M  V30 13 N 0.9848 2.2292 3.4102 0
M  V30 14 N 1.9861 0.4037 2.5037 0
M  V30 15 N -1.2582 2.8137 3.0078 0
M  V30 16 C -2.6619 1.5321 1.6881 0
M  V30 17 C 0.7722 -1.9503 -3.7037 0
M  V30 18 C -0.0671 3.025 3.5579 0
M  V30 19 C 0.9101 -2.0524 -5.1937 0
M  V30 20 N 0.0852 4.1425 4.3239 0
M  V30 21 H -2.2162 -1.384 0.0426 0
M  V30 22 H 0.4493 0.3846 -1.2509 0
M  V30 23 H 0.8114 -3.9016 -0.9147 0
M  V30 24 H -3.9485 0.3129 0.4644 0
M  V30 25 H 0.6051 0.206 -3.687 0
M  V30 26 H 0.9815 -4.0747 -3.3575 0
M  V30 27 H 2.777 0.7636 3.0194 0
M  V30 28 H 1.9246 -0.5898 2.3302 0
M  V30 29 H -3.4402 2.27 1.8767 0
M  V30 30 H 0.51 -3.0042 -5.5585 0
M  V30 31 H 0.3523 -1.2532 -5.6931 0
M  V30 32 H 1.9643 -1.9793 -5.4777 0
M  V30 33 H 0.9866 4.3126 4.7327 0
M  V30 34 H -0.7046 4.7531 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 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 5 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 1 9 16
M  V30 16 2 11 17
M  V30 17 2 13 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 10 16
M  V30 21 1 12 17
M  V30 22 1 15 18
M  V30 23 1 5 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 12 26
M  V30 29 1 14 27
M  V30 30 1 14 28
M  V30 31 1 16 29
M  V30 32 1 19 30
M  V30 33 1 19 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04306

>  <SMILES>
CC1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

>  <SYNONYMS>


$$$$
DB04307
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 O 1.6595 -3.0836 2.3713 0
M  V30 2 C 0.6539 -2.2494 1.9753 0
M  V30 3 C 0.8381 -1.5319 0.797 0
M  V30 4 C -0.5218 -2.1296 2.728 0
M  V30 5 C -0.173 -0.6759 0.3869 0
M  V30 6 C -1.5431 -1.2767 2.301 0
M  V30 7 C -1.3529 -0.5537 1.1345 0
M  V30 8 C -0.2432 0.1654 -0.8612 0 CFG=2
M  V30 9 C -2.3095 0.3833 0.4666 0
M  V30 10 N 1.0265 0.8007 -1.1877 0
M  V30 11 C -1.3614 1.1556 -0.4613 0
M  V30 12 C 0.965 1.5654 -2.4252 0
M  V30 13 C 2.2808 2.1574 -2.6991 0
M  V30 14 C 3.3573 2.6415 -2.9218 0
M  V30 15 H 1.3967 -3.51 3.2026 0
M  V30 16 H 1.7481 -1.6414 0.2161 0
M  V30 17 H -0.6579 -2.6983 3.6425 0
M  V30 18 H -2.4619 -1.1872 2.8716 0
M  V30 19 H -0.5799 -0.482 -1.6812 0
M  V30 20 H -2.8058 1.0517 1.1756 0
M  V30 21 H -3.0541 -0.1801 -0.1046 0
M  V30 22 H 1.3088 1.4131 -0.4244 0
M  V30 23 H -1.8852 1.5692 -1.3294 0
M  V30 24 H -0.9392 2.0052 0.0954 0
M  V30 25 H 0.2216 2.3673 -2.3576 0
M  V30 26 H 0.6826 0.9141 -3.26 0
M  V30 27 H 4.3167 3.0623 -3.1151 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 10 12
M  V30 12 1 12 13
M  V30 13 3 13 14
M  V30 14 1 6 7
M  V30 15 1 9 11
M  V30 16 1 1 15
M  V30 17 1 3 16
M  V30 18 1 4 17
M  V30 19 1 6 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 11 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 14 27
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>
DB04307

>  <SMILES>
[H][C@]1(CCC2=CC=C(O)C=C12)NCC#C

>  <SYNONYMS>


$$$$
DB04308
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 2.1212 -2.3571 -0.9423 0
M  V30 2 C 0.886 -2.291 -1.1132 0
M  V30 3 O 0.1251 -2.6895 -2.0627 0 CHG=-1
M  V30 4 C 0.0067 -1.6885 0.0275 0 CFG=2
M  V30 5 N -1.4446 -2.0365 -0.261 0 CHG=1
M  V30 6 C 0.1374 -0.1902 0.1758 0
M  V30 7 C 0.2462 0.6565 -0.9413 0
M  V30 8 C 0.066 0.3899 1.4541 0
M  V30 9 C 0.3049 2.0438 -0.7839 0
M  V30 10 C 0.1178 1.7763 1.6092 0
M  V30 11 C 0.2394 2.5914 0.4916 0
M  V30 12 O 0.2912 3.9385 0.6906 0
M  V30 13 H 0.2556 -2.2002 0.9643 0
M  V30 14 H -2.0747 -1.2379 -0.2097 0
M  V30 15 H -1.3605 -2.3405 -1.2639 0
M  V30 16 H -1.7546 -2.8583 0.2539 0
M  V30 17 H 0.3053 0.2455 -1.9498 0
M  V30 18 H -0.0179 -0.2301 2.3445 0
M  V30 19 H 0.405 2.6731 -1.6632 0
M  V30 20 H 0.0744 2.2206 2.6002 0
M  V30 21 H 0.4934 4.3692 -0.1566 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 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 11 12
M  V30 12 1 10 11
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 12 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>
DB04308

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

>  <SYNONYMS>
(R)-(4-hydroxyphenyl)glycine; (R)-2-(4-hydroxyphenyl)glycine; (R)-alpha-Amino-4-hydroxybenzeneacetic acid; (R)-ethyl 2-amino-2-(4-hydroxyphenyl)acetate; 4-hydroxy-d-phenylglycine; D-(-)-2-(p-hydroxyphenyl)glycine; D-(-)-4-hydroxyphenylglycine; D-(-)-amino(4-hydroxyphenyl)acetic acid; D-(-)-p-hydroxyphenylglycine; D-2-amino-2-(p-hydroxyphenyl)acetic acid; D-4-hydroxyphenylglycine; D-N-(4-Hydroxyphenyl)glycine; D-p-hydroxyphenylglycine; P-hydroxy-(R)-phenylglycine; P-hydroxy-d-phenylglycine

$$$$
DB04310
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7814 0.3125 1.8761 0
M  V30 2 C 0.3855 0.6931 1.74 0
M  V30 3 N 1.3278 0.579 2.7439 0
M  V30 4 C 0.8337 1.3562 0.4158 0 CFG=1
M  V30 5 C 0.9722 0.1033 4.0857 0 CFG=1
M  V30 6 C 2.7706 0.6831 2.5781 0
M  V30 7 N -0.0625 0.8703 -0.6298 0
M  V30 8 C 0.8265 2.8984 0.5478 0
M  V30 9 C 2.2829 -0.5114 4.5861 0
M  V30 10 C 0.5122 1.2578 5.0032 0
M  V30 11 C 3.3498 0.3752 3.9517 0
M  V30 12 C 0.3557 0.5463 -1.8927 0
M  V30 13 C -0.5803 3.4859 0.7087 0
M  V30 14 C 1.5331 3.5663 -0.6347 0
M  V30 15 O -0.7603 1.7587 4.6133 0
M  V30 16 O 1.5169 0.675 -2.2703 0
M  V30 17 C -0.7415 -0.0137 -2.7883 0 CFG=1
M  V30 18 C -0.4783 0.4672 -4.2236 0
M  V30 19 C -0.7595 -1.553 -2.7183 0
M  V30 20 C -1.7169 0.4379 -5.0898 0
M  V30 21 C -1.2577 -2.0933 -1.3733 0
M  V30 22 O -2.8429 0.1519 -4.6909 0
M  V30 23 N -1.4757 0.7769 -6.3971 0
M  V30 24 C -1.3773 -3.6188 -1.3973 0
M  V30 25 O -2.5855 0.7768 -7.2686 0
M  V30 26 C -1.862 -4.158 -0.0515 0
M  V30 27 C -1.982 -5.6735 -0.0691 0
M  V30 28 H 1.8439 1.0096 0.1755 0
M  V30 29 H 0.1755 -0.6455 4.0138 0
M  V30 30 H 3.0833 -0.0638 1.8404 0
M  V30 31 H 3.0525 1.6765 2.2199 0
M  V30 32 H -1.0111 0.6583 -0.3301 0
M  V30 33 H 1.3889 3.1693 1.4505 0
M  V30 34 H 2.384 -1.5327 4.198 0
M  V30 35 H 2.3607 -0.5544 5.6764 0
M  V30 36 H 1.221 2.0922 4.9805 0
M  V30 37 H 0.4249 0.9019 6.0353 0
M  V30 38 H 3.4656 1.2993 4.53 0
M  V30 39 H 4.3276 -0.1109 3.8938 0
M  V30 40 H -1.0885 3.0682 1.5833 0
M  V30 41 H -0.5279 4.5713 0.8496 0
M  V30 42 H -1.2024 3.2969 -0.1722 0
M  V30 43 H 0.9848 3.4186 -1.5705 0
M  V30 44 H 1.6216 4.6458 -0.4698 0
M  V30 45 H 2.5447 3.1668 -0.7612 0
M  V30 46 H -0.9987 2.4707 5.2296 0
M  V30 47 H -1.7061 0.38 -2.443 0
M  V30 48 H 0.3044 -0.1355 -4.7007 0
M  V30 49 H -0.1269 1.5077 -4.2171 0
M  V30 50 H -1.4085 -1.9438 -3.5117 0
M  V30 51 H 0.247 -1.9467 -2.9104 0
M  V30 52 H -2.2342 -1.6532 -1.1376 0
M  V30 53 H -0.5665 -1.8054 -0.5736 0
M  V30 54 H -0.5728 1.0264 -6.7851 0
M  V30 55 H -0.403 -4.0598 -1.6408 0
M  V30 56 H -2.0758 -3.921 -2.1871 0
M  V30 57 H -3.3197 0.5131 -6.6708 0
M  V30 58 H -1.1653 -3.8617 0.7414 0
M  V30 59 H -2.8376 -3.7228 0.1945 0
M  V30 60 H -2.3299 -6.0375 0.9026 0
M  V30 61 H -2.6968 -6.0016 -0.8306 0
M  V30 62 H -1.0151 -6.1411 -0.2808 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 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 12 16
M  V30 16 1 12 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 2 20 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 26 27
M  V30 27 1 9 11
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 9 35
M  V30 36 1 10 36
M  V30 37 1 10 37
M  V30 38 1 11 38
M  V30 39 1 11 39
M  V30 40 1 13 40
M  V30 41 1 13 41
M  V30 42 1 13 42
M  V30 43 1 14 43
M  V30 44 1 14 44
M  V30 45 1 14 45
M  V30 46 1 15 46
M  V30 47 1 17 47
M  V30 48 1 18 48
M  V30 49 1 18 49
M  V30 50 1 19 50
M  V30 51 1 19 51
M  V30 52 1 21 52
M  V30 53 1 21 53
M  V30 54 1 23 54
M  V30 55 1 24 55
M  V30 56 1 24 56
M  V30 57 1 25 57
M  V30 58 1 26 58
M  V30 59 1 26 59
M  V30 60 1 27 60
M  V30 61 1 27 61
M  V30 62 1 27 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04310

>  <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

>  <SYNONYMS>


$$$$
DB04311
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 3.2536 -2.8658 1.8582 0
M  V30 2 C 2.4969 -2.2304 0.786 0
M  V30 3 C 1.4583 -1.2732 1.3678 0
M  V30 4 C 0.6459 -0.5997 0.26 0
M  V30 5 C -0.4003 0.3538 0.8409 0
M  V30 6 C -1.202 1.027 -0.2447 0
M  V30 7 C -0.7792 2.2475 -0.7881 0
M  V30 8 C -2.3654 0.4267 -0.7445 0
M  V30 9 C -1.5129 2.8609 -1.8049 0
M  V30 10 C -3.0977 1.0415 -1.7614 0
M  V30 11 C -2.672 2.2585 -2.2905 0
M  V30 12 H 3.9687 -3.4696 1.4544 0
M  V30 13 H 3.7503 -2.1564 2.3958 0
M  V30 14 H 3.1848 -1.6897 0.1267 0
M  V30 15 H 2.003 -3.0054 0.1901 0
M  V30 16 H 1.9567 -0.5051 1.9727 0
M  V30 17 H 0.7814 -1.8212 2.0356 0
M  V30 18 H 0.1528 -1.3663 -0.3512 0
M  V30 19 H 1.3216 -0.05 -0.4075 0
M  V30 20 H -1.0792 -0.1902 1.51 0
M  V30 21 H 0.086 1.1174 1.4612 0
M  V30 22 H 0.1251 2.7275 -0.4216 0
M  V30 23 H -2.7074 -0.5248 -0.3437 0
M  V30 24 H -1.1791 3.8088 -2.2187 0
M  V30 25 H -4.0001 0.5698 -2.1412 0
M  V30 26 H -3.2427 2.7366 -3.0822 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 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 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 1 13
M  V30 14 1 2 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 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 END CTAB
M  END
>  <DATABASE_ID>
DB04311

>  <SMILES>
NCCCCC1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04312
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 -1.9947 -1.1964 0.7177 0
M  V30 2 C -1.1994 -0.1982 0.3026 0
M  V30 3 C -1.7486 1.0532 0.0413 0
M  V30 4 C 0.1699 -0.4315 0.1391 0
M  V30 5 F -3.0634 1.2581 0.2038 0
M  V30 6 C -0.9444 2.1018 -0.3893 0
M  V30 7 C 0.9766 0.6314 -0.2961 0
M  V30 8 C 0.7073 -1.8031 0.4364 0
M  V30 9 C 0.4231 1.8901 -0.5587 0
M  V30 10 O 2.1118 -1.8789 0.2223 0
M  V30 11 H -1.3861 3.0727 -0.5895 0
M  V30 12 H 2.047 0.4843 -0.4339 0
M  V30 13 H 0.5106 -2.0583 1.4831 0
M  V30 14 H 0.2255 -2.5384 -0.2164 0
M  V30 15 H 1.0631 2.7026 -0.8953 0
M  V30 16 H 2.3739 -2.7904 0.4357 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 7 9
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 13 1 8 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>
DB04312

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

>  <SYNONYMS>


$$$$
DB04313
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 2.1621 -0.3858 1.6985 0
M  V30 2 C 1.1941 0.3096 1.4291 0
M  V30 3 O 1.2265 1.6392 1.6384 0
M  V30 4 C -0.1364 -0.1817 0.8521 0 CFG=2
M  V30 5 N -0.3947 -1.5534 1.3706 0
M  V30 6 C -0.1075 -0.1818 -0.6838 0 CFG=1
M  V30 7 C -1.497 -0.4603 -1.2001 0
M  V30 8 C 0.3367 1.1472 -1.2984 0
M  V30 9 O -2.5145 0.1549 -0.9241 0
M  V30 10 O -1.5292 -1.4693 -2.0931 0
M  V30 11 H 2.1162 1.8058 2.0157 0
M  V30 12 H -0.936 0.4628 1.237 0
M  V30 13 H -0.4561 -1.5089 2.3896 0
M  V30 14 H 0.4377 -2.1232 1.1902 0
M  V30 15 H 0.5735 -0.9653 -1.0416 0
M  V30 16 H 0.2071 1.1364 -2.3867 0
M  V30 17 H -0.2514 1.9848 -0.9069 0
M  V30 18 H 1.3944 1.3446 -1.098 0
M  V30 19 H -2.4785 -1.5488 -2.3235 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 7 9
M  V30 9 1 7 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 10 19
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>
DB04313

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

>  <SYNONYMS>
3-methyl-beta-D-aspartic acid; D-methyl aspartic acid

$$$$
DB04314
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 1.545 -0.386 -2.0089 0
M  V30 2 C 0.8924 -0.3085 -0.9701 0
M  V30 3 N 1.2134 -1.0881 0.1166 0
M  V30 4 N -0.1923 0.5687 -0.856 0
M  V30 5 C 0.5189 -0.9985 1.2068 0
M  V30 6 C -0.9265 0.6606 0.3028 0
M  V30 7 C -0.5598 1.4077 -1.9848 0
M  V30 8 N 0.8902 -1.7978 2.2432 0
M  V30 9 C -0.6303 -0.086 1.3644 0
M  V30 10 H -1.7534 1.3636 0.316 0
M  V30 11 H -0.492 2.4583 -1.6839 0
M  V30 12 H -1.5894 1.1785 -2.2779 0
M  V30 13 H 0.0912 1.2502 -2.8483 0
M  V30 14 H 1.6835 -2.41 2.0966 0
M  V30 15 H 0.4234 -1.8123 3.137 0
M  V30 16 H -1.1773 -0.0484 2.2941 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 2 6 9
M  V30 10 1 6 10
M  V30 11 1 7 11
M  V30 12 1 7 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04314

>  <SMILES>
CN1C=CC(N)=NC1=O

>  <SYNONYMS>
N-Methylcytosine

$$$$
DB04315
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 P 0.4927 -3.782 2.3008 0 CFG=2
M  V30 2 O -0.1057 -4.4102 3.519 0
M  V30 3 O 0.9622 -2.2847 2.5154 0
M  V30 4 O -0.4123 -3.8317 0.9813 0
M  V30 5 O 1.8332 -4.5411 1.8546 0
M  V30 6 P 0.0517 -1.2931 3.3572 0
M  V30 7 C 0.0965 -3.3226 -0.2444 0
M  V30 8 O -1.3565 -1.0907 2.9206 0
M  V30 9 O 0.9118 0.0505 3.4084 0
M  V30 10 O 0.202 -1.8146 4.8592 0
M  V30 11 C -0.6403 -2.0368 -0.6015 0 CFG=1
M  V30 12 O -0.1402 -0.9465 0.1938 0
M  V30 13 C -0.4015 -1.571 -2.0294 0 CFG=1
M  V30 14 C -0.5694 0.2601 -0.4737 0 CFG=2
M  V30 15 O -1.1912 -2.2417 -3.0039 0
M  V30 16 C -0.7964 -0.099 -1.9509 0 CFG=2
M  V30 17 N 0.4056 1.3166 -0.2969 0
M  V30 18 O -2.177 0.0831 -2.3028 0
M  V30 19 C 0.268 2.6063 -0.7068 0
M  V30 20 C 1.6382 1.2382 0.3006 0
M  V30 21 N -0.7474 3.2092 -1.3425 0
M  V30 22 C 1.4208 3.2621 -0.3684 0
M  V30 23 N 2.284 2.3902 0.2586 0
M  V30 24 C -0.5766 4.5391 -1.6379 0
M  V30 25 C 1.5671 4.6848 -0.7025 0
M  V30 26 N 0.4729 5.2576 -1.3624 0
M  V30 27 N -1.627 5.0961 -2.2749 0
M  V30 28 O 2.5759 5.3247 -0.4269 0
M  V30 29 H 2.2232 -5.0208 2.6095 0
M  V30 30 H 1.1748 -3.1466 -0.1718 0
M  V30 31 H -0.078 -4.0901 -1.0042 0
M  V30 32 H 0.4404 0.7696 3.8653 0
M  V30 33 H -0.3148 -2.6331 5.0143 0
M  V30 34 H -1.7116 -2.1557 -0.3913 0
M  V30 35 H 0.6599 -1.649 -2.2941 0
M  V30 36 H -1.4922 0.5987 0.0133 0
M  V30 37 H -0.8467 -3.1477 -3.1078 0
M  V30 38 H -0.2129 0.5015 -2.6561 0
M  V30 39 H -2.3705 -0.6349 -2.9449 0
M  V30 40 H 2.0159 0.3284 0.7521 0
M  V30 41 H -1.6067 2.7488 -1.6193 0
M  V30 42 H -1.557 6.0776 -2.5153 0
M  V30 43 H -2.4812 4.6109 -2.4958 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 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 17 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 2 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 2 25 28
M  V30 28 1 14 16
M  V30 29 1 22 23
M  V30 30 1 25 26
M  V30 31 1 5 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 11 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 18 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 27 42
M  V30 45 1 27 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04315

>  <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

>  <SYNONYMS>


$$$$
DB04316
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 1.6455 2.4298 -0.94 0
M  V30 2 C 0.7365 2.3266 -0.1219 0
M  V30 3 N -0.1657 3.3296 0.0943 0
M  V30 4 N 0.5164 1.2241 0.651 0
M  V30 5 O -0.0126 4.5031 -0.6756 0
M  V30 6 C 1.3895 0.0512 0.5629 0 CFG=1
M  V30 7 C 2.5702 0.16 1.5324 0
M  V30 8 C 0.6309 -1.2457 0.8843 0
M  V30 9 O 3.5063 -0.6221 1.6071 0
M  V30 10 O 2.4847 1.1854 2.4082 0
M  V30 11 C -0.5377 -1.5167 -0.0358 0
M  V30 12 C -1.8463 -1.5441 0.4667 0
M  V30 13 C -0.3313 -1.7542 -1.4019 0
M  V30 14 C -2.9262 -1.7926 -0.3823 0
M  V30 15 C -1.4129 -2.0011 -2.249 0
M  V30 16 C -2.7096 -2.019 -1.7398 0
M  V30 17 H -1.0251 3.2243 0.6147 0
M  V30 18 H -0.0702 1.3231 1.4651 0
M  V30 19 H 0.7476 4.2689 -1.2526 0
M  V30 20 H 1.8162 0.0165 -0.4464 0
M  V30 21 H 1.3114 -2.1061 0.8313 0
M  V30 22 H 0.2791 -1.2142 1.9247 0
M  V30 23 H 3.3194 1.1305 2.9196 0
M  V30 24 H -2.0374 -1.3752 1.5238 0
M  V30 25 H 0.6731 -1.7488 -1.8198 0
M  V30 26 H -3.9376 -1.8122 0.0154 0
M  V30 27 H -1.2424 -2.18 -3.3076 0
M  V30 28 H -3.5503 -2.2123 -2.4008 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 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
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>
DB04316

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

>  <SYNONYMS>


$$$$
DB04317
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 Cl 0.9434 1.8017 3.176 0
M  V30 2 C 1.1981 0.5601 1.9905 0
M  V30 3 Cl 2.8102 -0.0888 1.9681 0
M  V30 4 C 0.2356 0.0868 1.1813 0
M  V30 5 C -1.1032 0.6982 1.2317 0
M  V30 6 C 0.3828 -1.012 0.1629 0
M  V30 7 O -1.3717 1.8802 1.1566 0
M  V30 8 O -2.0471 -0.2508 1.3233 0
M  V30 9 P -0.1054 -0.4205 -1.4456 0
M  V30 10 O -1.5267 -0.0387 -1.6846 0
M  V30 11 O 0.3821 -1.5393 -2.4839 0
M  V30 12 O 0.9038 0.7714 -1.8006 0
M  V30 13 H -0.2292 -1.8758 0.444 0
M  V30 14 H 1.4105 -1.3767 0.088 0
M  V30 15 H -2.8909 0.2454 1.2474 0
M  V30 16 H 0.0265 -1.4069 -3.3824 0
M  V30 17 H 0.6196 1.3021 -2.5685 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 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 8 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04317

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

>  <SYNONYMS>


$$$$
DB04320
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 Br 0.0 -1.116 1.9137 0
M  V30 2 C -0.0096 -0.5133 0.14 0
M  V30 3 C 0.2906 -1.3376 -0.8729 0
M  V30 4 C -0.3964 0.9279 -0.041 0
M  V30 5 O 0.595 1.7839 0.5147 0
M  V30 6 H 0.5597 -2.3753 -0.7026 0
M  V30 7 H 0.2845 -0.9911 -1.9015 0
M  V30 8 H -1.3556 1.1416 0.443 0
M  V30 9 H -0.5008 1.1861 -1.0999 0
M  V30 10 H 0.8169 1.4254 1.392 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 4 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04320

>  <SMILES>
OCC(Br)=C

>  <SYNONYMS>


$$$$
DB04321
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.2832 0.0786 1.7317 0 CFG=1
M  V30 2 O 2.8878 -0.1908 3.0712 0
M  V30 3 O 1.8133 1.5936 1.4671 0
M  V30 4 O 3.2911 -0.1889 0.5087 0
M  V30 5 C 0.8321 -0.9092 1.3709 0
M  V30 6 C 2.7259 2.6144 1.8379 0
M  V30 7 C 0.1205 -0.5768 0.0634 0
M  V30 8 C 2.1649 3.9499 1.3959 0
M  V30 9 C -1.1117 -1.4577 -0.1438 0
M  V30 10 C -1.8232 -1.1192 -1.4547 0
M  V30 11 C -3.0553 -1.9995 -1.662 0
M  V30 12 C -3.7654 -1.6662 -2.9642 0
M  V30 13 H 2.9104 -0.5876 -0.2923 0
M  V30 14 H 1.1312 -1.9633 1.372 0
M  V30 15 H 0.1309 -0.7761 2.203 0
M  V30 16 H 3.6935 2.4349 1.359 0
M  V30 17 H 2.8587 2.6026 2.9242 0
M  V30 18 H -0.1758 0.4783 0.0677 0
M  V30 19 H 0.8105 -0.7052 -0.7771 0
M  V30 20 H 1.1889 4.1306 1.8584 0
M  V30 21 H 2.0106 3.9634 0.3119 0
M  V30 22 H 2.8404 4.7661 1.6666 0
M  V30 23 H -1.8051 -1.3232 0.6953 0
M  V30 24 H -0.8122 -2.5126 -0.1501 0
M  V30 25 H -1.1302 -1.2536 -2.2941 0
M  V30 26 H -2.1224 -0.064 -1.4487 0
M  V30 27 H -2.7611 -3.0554 -1.6729 0
M  V30 28 H -3.7534 -1.8657 -0.8274 0
M  V30 29 H -4.6431 -2.3073 -3.0922 0
M  V30 30 H -4.1016 -0.6244 -2.9723 0
M  V30 31 H -3.1038 -1.8206 -3.8224 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 5 7
M  V30 7 1 6 8
M  V30 8 1 7 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 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 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 30 1 12 31
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>
DB04321

>  <SMILES>
CCCCCC[P@@](O)(=O)OCC

>  <SYNONYMS>


$$$$
DB04322
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 -3.2483 0.1582 5.3125 0
M  V30 2 C -3.4476 -0.8761 4.6815 0
M  V30 3 N -4.6932 -1.2195 4.1986 0
M  V30 4 C -2.3024 -1.8026 4.4193 0
M  V30 5 C -4.8133 -2.3313 3.5527 0
M  V30 6 C -2.5292 -2.9419 3.7396 0
M  V30 7 C -0.934 -1.4206 4.9083 0
M  V30 8 N -3.7976 -3.193 3.3097 0
M  V30 9 N -6.0082 -2.7149 3.0606 0
M  V30 10 N -1.4935 -3.8105 3.493 0
M  V30 11 C 0.1948 -2.1472 4.1421 0 CFG=1
M  V30 12 C -0.1554 -3.6432 4.0339 0
M  V30 13 C 0.465 -1.5537 2.7388 0
M  V30 14 C 1.0339 -0.1309 2.7788 0
M  V30 15 C 1.3929 0.3568 1.3955 0
M  V30 16 C 2.6844 0.1697 0.8884 0
M  V30 17 C 0.4247 0.9698 0.5887 0
M  V30 18 C 3.0065 0.6032 -0.3996 0
M  V30 19 C 0.745 1.4056 -0.7002 0
M  V30 20 C 2.0431 1.2346 -1.1952 0
M  V30 21 C 2.4376 1.6738 -2.5623 0
M  V30 22 O 3.3661 1.1258 -3.1456 0
M  V30 23 N 1.7293 2.7205 -3.1044 0
M  V30 24 C 2.0332 3.2717 -4.4248 0 CFG=2
M  V30 25 C 1.7717 4.7746 -4.3563 0
M  V30 26 C 1.16 2.6575 -5.521 0
M  V30 27 O 1.0125 5.3361 -3.5789 0
M  V30 28 O 2.4455 5.4777 -5.2872 0
M  V30 29 C 1.4891 1.1908 -5.7991 0
M  V30 30 C 0.6979 0.6679 -6.9659 0
M  V30 31 O -0.1709 1.2517 -7.5909 0
M  V30 32 O 1.0414 -0.5939 -7.287 0
M  V30 33 H -0.7888 -0.3378 4.8551 0
M  V30 34 H -0.8701 -1.6874 5.9715 0
M  V30 35 H -3.9489 -4.0398 2.791 0
M  V30 36 H -6.795 -2.0984 3.2225 0
M  V30 37 H -6.1657 -3.5743 2.5619 0
M  V30 38 H -1.7016 -4.6705 3.0017 0
M  V30 39 H 1.1217 -2.0568 4.7235 0
M  V30 40 H -0.1178 -4.1037 5.0284 0
M  V30 41 H 0.5675 -4.1732 3.4047 0
M  V30 42 H 1.182 -2.2033 2.2188 0
M  V30 43 H -0.4483 -1.5644 2.1312 0
M  V30 44 H 0.3152 0.5689 3.219 0
M  V30 45 H 1.9238 -0.0973 3.4196 0
M  V30 46 H 3.4482 -0.3173 1.4905 0
M  V30 47 H -0.5902 1.104 0.9594 0
M  V30 48 H 4.0138 0.4488 -0.7814 0
M  V30 49 H -0.0386 1.8496 -1.3065 0
M  V30 50 H 1.0554 3.2311 -2.5433 0
M  V30 51 H 3.0989 3.1207 -4.6319 0
M  V30 52 H 0.099 2.7496 -5.2515 0
M  V30 53 H 1.2848 3.2328 -6.4481 0
M  V30 54 H 2.1779 6.4082 -5.1326 0
M  V30 55 H 2.5539 1.0873 -6.0342 0
M  V30 56 H 1.2463 0.5721 -4.9295 0
M  V30 57 H 0.4636 -0.8151 -8.0465 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 1 10 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 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 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 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 6 8
M  V30 33 1 11 12
M  V30 34 1 19 20
M  V30 35 1 7 33
M  V30 36 1 7 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 11 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 18 48
M  V30 51 1 19 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 32 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04322

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CCC3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C2)N1[H]

>  <SYNONYMS>


$$$$
DB04323
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 S 0.2408 1.8478 -0.8834 0
M  V30 2 C -1.0083 0.593 -0.5144 0 CFG=1
M  V30 3 C 1.2194 1.763 0.6564 0
M  V30 4 N -1.9274 0.4365 -1.6321 0
M  V30 5 C -0.4604 -0.8052 -0.3747 0
M  V30 6 C 2.2194 2.9253 0.7756 0 CFG=2
M  V30 7 O -2.5574 -0.8693 -1.4263 0
M  V30 8 C -1.723 -1.6365 -0.5346 0 CFG=1
M  V30 9 N 3.1752 2.696 1.8891 0
M  V30 10 C 1.4632 4.2252 1.0538 0
M  V30 11 C -1.4936 -3.0465 -1.0997 0 CFG=2
M  V30 12 O 0.7279 4.4335 2.0093 0
M  V30 13 O 1.6943 5.1881 0.1405 0
M  V30 14 N -2.7665 -3.8189 -1.1765 0
M  V30 15 C -0.5168 -3.8021 -0.2014 0
M  V30 16 O -0.8098 -4.455 0.7891 0
M  V30 17 O 0.7669 -3.6923 -0.5904 0
M  V30 18 H -1.5647 0.8906 0.3826 0
M  V30 19 H 0.5337 1.7558 1.5113 0
M  V30 20 H 1.7616 0.8113 0.6461 0
M  V30 21 H -2.7086 1.0838 -1.5225 0
M  V30 22 H 0.0266 -0.9884 0.5881 0
M  V30 23 H 0.2565 -1.0322 -1.1748 0
M  V30 24 H 2.8041 3.0298 -0.1452 0
M  V30 25 H -2.2479 -1.6915 0.4287 0
M  V30 26 H 3.6102 1.7812 1.7895 0
M  V30 27 H 2.6612 2.6895 2.7723 0
M  V30 28 H -1.0936 -2.9967 -2.1186 0
M  V30 29 H 1.1741 5.9543 0.4585 0
M  V30 30 H -2.5735 -4.7289 -1.596 0
M  V30 31 H -3.0779 -4.026 -0.2241 0
M  V30 32 H 1.2662 -4.255 0.0391 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 6 9
M  V30 9 1 6 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 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 2 18
M  V30 19 1 3 19
M  V30 20 1 3 20
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 8 25
M  V30 26 1 9 26
M  V30 27 1 9 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 17 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 6 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04323

>  <SMILES>
[H][C@](N)(CS[C@]1([H])C[C@@]([H])(ON1)[C@]([H])(N)C(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04324
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 -1.5848 3.648 1.6641 0
M  V30 2 C -0.5125 3.197 1.2567 0
M  V30 3 C -0.237 1.6896 1.1087 0 CFG=1
M  V30 4 C 0.6443 4.1204 0.9756 0
M  V30 5 O -1.437 0.9023 1.2124 0
M  V30 6 C 0.3706 1.4113 -0.2992 0 CFG=1
M  V30 7 C 1.2258 3.8241 -0.3966 0
M  V30 8 C -1.8629 0.7075 2.5561 0
M  V30 9 O -0.6588 1.7511 -1.2588 0
M  V30 10 C 1.6166 2.3398 -0.5525 0 CFG=1
M  V30 11 C 0.7081 -0.0985 -0.5048 0 CFG=1
M  V30 12 O 2.6309 2.087 0.4333 0
M  V30 13 C 2.2435 2.1621 -1.9431 0
M  V30 14 O 2.0393 -0.482 -0.0832 0
M  V30 15 C 0.9761 -1.0313 0.6909 0 CFG=2
M  V30 16 C 0.3265 -0.7008 -1.8344 0
M  V30 17 C 0.8435 -2.5241 0.6253 0
M  V30 18 C -0.5761 -2.9958 0.7966 0
M  V30 19 C -1.3189 -3.7459 -0.0411 0
M  V30 20 C -0.8621 -4.2958 -1.364 0
M  V30 21 C -2.741 -4.1018 0.3112 0
M  V30 22 H 0.4647 1.4139 1.9042 0
M  V30 23 H 1.3883 3.9941 1.769 0
M  V30 24 H 0.2921 5.157 1.0113 0
M  V30 25 H 0.5033 4.1091 -1.1717 0
M  V30 26 H 2.1093 4.4616 -0.5295 0
M  V30 27 H -1.0994 0.1654 3.122 0
M  V30 28 H -2.7725 0.1009 2.5387 0
M  V30 29 H -2.0902 1.6547 3.0504 0
M  V30 30 H -1.4857 1.3648 -0.8998 0
M  V30 31 H 2.9495 1.1734 0.2779 0
M  V30 32 H 2.6581 1.1585 -2.0774 0
M  V30 33 H 3.0889 2.848 -2.0746 0
M  V30 34 H 1.5217 2.354 -2.7431 0
M  V30 35 H 0.8717 -0.6783 1.7064 0
M  V30 36 H 0.5306 -0.0136 -2.6608 0
M  V30 37 H 0.8826 -1.6173 -2.0517 0
M  V30 38 H -0.7415 -0.9399 -1.8447 0
M  V30 39 H 1.4319 -2.9485 1.4488 0
M  V30 40 H 1.3046 -2.9149 -0.2842 0
M  V30 41 H -1.0354 -2.6686 1.7298 0
M  V30 42 H 0.181 -4.074 -1.5948 0
M  V30 43 H -0.9698 -5.3856 -1.3744 0
M  V30 44 H -1.4732 -3.8819 -2.1729 0
M  V30 45 H -3.4271 -3.7182 -0.451 0
M  V30 46 H -3.049 -3.6833 1.2753 0
M  V30 47 H -2.8565 -5.1891 0.369 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 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 7 10
M  V30 22 1 14 15
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 4 24
M  V30 26 1 7 25
M  V30 27 1 7 26
M  V30 28 1 8 27
M  V30 29 1 8 28
M  V30 30 1 8 29
M  V30 31 1 9 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 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 17 40
M  V30 42 1 18 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 48 1 21 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 10 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04324

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

>  <SYNONYMS>


$$$$
DB04325
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 N -3.33 -0.3094 -0.9284 0
M  V30 2 C -2.0717 -0.3169 -0.1826 0
M  V30 3 C -0.8935 0.0779 -1.079 0
M  V30 4 C 0.4086 0.0842 -0.3154 0
M  V30 5 C 0.8626 1.2539 0.3088 0
M  V30 6 C 1.1665 -1.0885 -0.1967 0
M  V30 7 C 2.0573 1.2517 1.0305 0
M  V30 8 C 2.3608 -1.0885 0.5254 0
M  V30 9 C 2.8061 0.0812 1.1383 0
M  V30 10 H -4.0932 -0.5496 -0.2964 0
M  V30 11 H -3.5241 0.6346 -1.2607 0
M  V30 12 H -2.154 0.3725 0.6656 0
M  V30 13 H -1.913 -1.3199 0.2296 0
M  V30 14 H -0.8127 -0.6132 -1.9281 0
M  V30 15 H -1.0629 1.0714 -1.5146 0
M  V30 16 H 0.2887 2.1749 0.2354 0
M  V30 17 H 0.8296 -2.0094 -0.668 0
M  V30 18 H 2.4041 2.1639 1.5091 0
M  V30 19 H 2.9435 -2.002 0.6098 0
M  V30 20 H 3.7364 0.0805 1.6999 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 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 8 9
M  V30 10 1 1 10
M  V30 11 1 1 11
M  V30 12 1 2 12
M  V30 13 1 2 13
M  V30 14 1 3 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 8 19
M  V30 20 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04325

>  <SMILES>
NCCC1=CC=CC=C1

>  <SYNONYMS>
2-phenylethylamine; benzeneethanamine; beta-Phenylethylamine; Phenylethylamine; β-aminoethylbenzene; β-phenethylamine

$$$$
DB04326
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 P -1.4546 -0.8079 -1.2121 0
M  V30 2 O -2.9237 -0.7125 -1.0148 0
M  V30 3 O -0.561 -1.0482 0.0892 0
M  V30 4 O -0.9882 -1.9733 -2.192 0
M  V30 5 O -0.7883 0.4741 -1.8874 0
M  V30 6 C -0.6548 -0.0855 1.1155 0
M  V30 7 C 0.7196 0.4317 1.4887 0
M  V30 8 O 1.1311 0.4153 2.6527 0
M  V30 9 C 1.573 1.0083 0.3677 0
M  V30 10 O 2.7342 1.6542 0.8742 0
M  V30 11 H -1.4007 -2.8251 -1.959 0
M  V30 12 H -1.2429 0.7047 -2.7188 0
M  V30 13 H -1.2799 0.7673 0.8301 0
M  V30 14 H -1.1039 -0.5621 1.992 0
M  V30 15 H 1.8869 0.2007 -0.2981 0
M  V30 16 H 0.9919 1.7489 -0.1866 0
M  V30 17 H 2.8999 1.2663 1.7573 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 9 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 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04326

>  <SMILES>
OCC(=O)COP(O)(O)=O

>  <SYNONYMS>
1-hydroxy-3-(phosphonooxy)-2-Propanone; 1-Hydroxy-3-(phosphonooxy)acetone; 1,3-Dihydroxy-2-propanone monodihydrogen phosphate; 1,3-Dihydroxy-2-propanone phosphate; 1,3-Dihydroxyacetone 1-phosphate; 3-hydroxy-2-oxopropyl phosphate; DHAP; Dihydroxyacetone monophosphate; Glycerone monophosphate; Glycerone phosphate

$$$$
DB04328
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 P 1.0553 2.9244 -0.3246 0
M  V30 2 O 0.8576 2.999 -1.7981 0
M  V30 3 O 0.0888 1.9611 0.5012 0
M  V30 4 O 2.4998 2.4458 0.1561 0
M  V30 5 O 0.9193 4.3141 0.4477 0
M  V30 6 C -0.459 0.809 -0.1254 0 CFG=2
M  V30 7 C -1.0459 -0.0201 0.9836 0
M  V30 8 C 0.5518 0.0187 -1.0097 0 CFG=1
M  V30 9 C -0.9299 -1.3582 1.0643 0
M  V30 10 O 1.8683 1.0E-4 -0.4191 0
M  V30 11 C 0.0438 -1.4078 -1.2849 0 CFG=1
M  V30 12 C -1.5031 -2.1291 2.1906 0
M  V30 13 C -0.2222 -2.1769 0.0173 0
M  V30 14 O -1.1488 -1.3753 -2.0707 0
M  V30 15 O -1.3439 -3.3231 2.3744 0
M  V30 16 O -2.2455 -1.3911 3.0308 0
M  V30 17 H 2.5601 1.4711 0.0332 0
M  V30 18 H 1.5179 4.9806 0.0695 0
M  V30 19 H -1.2936 1.1424 -0.7545 0
M  V30 20 H -1.5885 0.5336 1.7474 0
M  V30 21 H 0.6567 0.5375 -1.9679 0
M  V30 22 H 2.3909 -0.6718 -0.8988 0
M  V30 23 H 0.7911 -1.9688 -1.8587 0
M  V30 24 H 0.7322 -2.5165 0.4384 0
M  V30 25 H -0.8199 -3.0664 -0.2177 0
M  V30 26 H -0.9245 -1.0396 -2.957 0
M  V30 27 H -2.547 -2.0347 3.7038 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 8 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 2 12 15
M  V30 15 1 12 16
M  V30 16 1 11 13
M  V30 17 1 4 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 10 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 16 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04328

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

>  <SYNONYMS>


$$$$
DB04329
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 2.5467 -1.0339 0.3975 0
M  V30 2 C 1.4672 -0.8169 1.1852 0
M  V30 3 C 2.4207 -0.6922 -0.9008 0
M  V30 4 C 0.2585 -0.2727 0.7433 0
M  V30 5 C 1.2712 -0.1454 -1.4497 0
M  V30 6 C 0.165 0.0717 -0.6194 0
M  V30 7 C -0.8418 -0.0621 1.5934 0
M  V30 8 C -1.0326 0.6219 -1.1052 0
M  V30 9 C -2.0243 0.4853 1.0948 0
M  V30 10 C -2.1193 0.8267 -0.2521 0
M  V30 11 H 1.6063 -1.1043 2.2241 0
M  V30 12 H 3.2986 -0.875 -1.5138 0
M  V30 13 H 1.2447 0.1044 -2.5047 0
M  V30 14 H -0.7818 -0.3239 2.6473 0
M  V30 15 H -1.1278 0.8954 -2.1537 0
M  V30 16 H -2.8712 0.6454 1.7575 0
M  V30 17 H -3.0407 1.2533 -0.6406 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 2 3 5
M  V30 5 1 4 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 5 6
M  V30 11 2 9 10
M  V30 12 1 2 11
M  V30 13 1 3 12
M  V30 14 1 5 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>
DB04329

>  <SMILES>
C1=CC=C2C=NC=CC2=C1

>  <SYNONYMS>


$$$$
DB04330
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.5083 1.917 -3.8368 0
M  V30 2 C -3.7846 1.8048 -3.7658 0
M  V30 3 C -3.0108 1.4298 -4.8675 0
M  V30 4 C -3.166 2.1085 -2.5466 0
M  V30 5 Cl -3.7059 1.043 -6.401 0
M  V30 6 C -1.6223 1.3616 -4.7439 0
M  V30 7 C -1.7696 2.0382 -2.4096 0
M  V30 8 C -1.0078 1.6657 -3.5258 0
M  V30 9 C -1.1281 2.3681 -1.0811 0 CFG=2
M  V30 10 O 0.3076 2.4556 -1.1296 0
M  V30 11 C -1.446 1.4658 0.1146 0 CFG=1
M  V30 12 C 0.8043 2.2634 0.205 0 CFG=1
M  V30 13 C -1.3338 -0.0314 -0.2026 0
M  V30 14 C -0.3999 1.9813 1.1021 0 CFG=2
M  V30 15 C 1.9443 1.2374 0.2159 0
M  V30 16 C 1.5141 3.5546 0.6184 0
M  V30 17 O -0.8032 -0.4513 -1.2227 0
M  V30 18 N -1.9271 -0.829 0.7606 0
M  V30 19 C -0.0822 1.1505 2.3085 0
M  V30 20 O 1.8681 0.0347 0.0454 0
M  V30 21 C 3.1968 1.9406 0.493 0
M  V30 22 O 1.004 4.6424 0.8265 0
M  V30 23 C 2.9466 3.284 0.7306 0
M  V30 24 C -1.9563 -2.236 0.7729 0
M  V30 25 O 1.005 1.065 2.8518 0
M  V30 26 O -1.1753 0.6171 2.8893 0
M  V30 27 C 4.476 1.4169 0.5535 0
M  V30 28 C 3.9632 4.1676 1.0399 0
M  V30 29 C -2.9628 -2.8582 1.5166 0
M  V30 30 C -1.0022 -3.0236 0.1304 0
M  V30 31 C 5.5317 2.2932 0.8487 0
M  V30 32 C 5.2653 3.6596 1.1008 0
M  V30 33 C -3.033 -4.255 1.5913 0
M  V30 34 C -1.0681 -4.42 0.2099 0
M  V30 35 C 6.9356 1.7697 0.9581 0
M  V30 36 C -2.0883 -5.053 0.9321 0
M  V30 37 C -2.1315 -6.5092 0.9923 0
M  V30 38 N -0.9753 -7.27 0.8413 0
M  V30 39 C -3.2854 -7.2527 1.1763 0
M  V30 40 N -1.2195 -8.5672 0.9216 0
M  V30 41 S -2.837 -8.9093 1.1629 0
M  V30 42 H -3.7813 2.4051 -1.6997 0
M  V30 43 H -1.0069 1.0627 -5.5889 0
M  V30 44 H 0.0755 1.584 -3.4478 0
M  V30 45 H -1.4618 3.3894 -0.8414 0
M  V30 46 H -2.4658 1.6516 0.4752 0
M  V30 47 H -0.7824 2.9287 1.511 0
M  V30 48 H -2.3731 -0.3662 1.5467 0
M  V30 49 H -0.8103 0.17 3.688 0
M  V30 50 H 4.6448 0.3577 0.3778 0
M  V30 51 H 3.7577 5.2164 1.2317 0
M  V30 52 H -3.7125 -2.2685 2.0378 0
M  V30 53 H -0.1821 -2.5773 -0.4278 0
M  V30 54 H 6.0843 4.334 1.3489 0
M  V30 55 H -3.828 -4.7006 2.1838 0
M  V30 56 H -0.3082 -5.0065 -0.3046 0
M  V30 57 H 7.6602 2.5331 0.656 0
M  V30 58 H 7.1433 1.471 1.9901 0
M  V30 59 H 7.0822 0.9049 0.3025 0
M  V30 60 H -4.3104 -6.9383 1.2976 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 10 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 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 31 35
M  V30 35 2 33 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 37 39
M  V30 39 2 38 40
M  V30 40 1 39 41
M  V30 41 1 7 8
M  V30 42 1 12 14
M  V30 43 2 21 23
M  V30 44 1 31 32
M  V30 45 1 34 36
M  V30 46 1 40 41
M  V30 47 1 4 42
M  V30 48 1 6 43
M  V30 49 1 8 44
M  V30 50 1 9 45
M  V30 51 1 11 46
M  V30 52 1 14 47
M  V30 53 1 18 48
M  V30 54 1 26 49
M  V30 55 1 27 50
M  V30 56 1 28 51
M  V30 57 1 29 52
M  V30 58 1 30 53
M  V30 59 1 32 54
M  V30 60 1 33 55
M  V30 61 1 34 56
M  V30 62 1 35 57
M  V30 63 1 35 58
M  V30 64 1 35 59
M  V30 65 1 39 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04330

>  <SMILES>
[H][C@]1(O[C@@]2(C(=O)C3=C(C=C(C)C=C3)C2=O)[C@]([H])(C(O)=O)[C@]1([H])C(=O)NC1=CC=C(C=C1)C1=CSN=N1)C1=CC(Cl)=C(Cl)C=C1

>  <SYNONYMS>


$$$$
DB04331
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 0.0801 -4.9772 -1.042 0
M  V30 2 C 0.3944 -3.3486 -0.5074 0
M  V30 3 N 0.0552 -2.3898 -1.2892 0
M  V30 4 N 0.9836 -3.2362 0.7122 0
M  V30 5 C 0.3211 -1.0095 -0.7937 0 CFG=2
M  V30 6 C 1.3162 -2.0196 1.2668 0
M  V30 7 C 1.0135 -0.9127 0.5569 0
M  V30 8 C -0.9829 -0.2179 -0.8355 0
M  V30 9 C 2.0176 -2.05 2.5967 0
M  V30 10 C 1.3072 0.4411 1.0793 0
M  V30 11 C -1.1413 0.839 -1.7466 0
M  V30 12 C -2.0471 -0.5336 0.0272 0
M  V30 13 O 1.1597 0.7758 2.2444 0
M  V30 14 O 1.7766 1.2249 0.0758 0
M  V30 15 C -2.3294 1.5656 -1.7695 0
M  V30 16 C -3.2321 0.2037 -0.0051 0
M  V30 17 C 2.0922 2.5762 0.4421 0
M  V30 18 O -2.5101 2.6014 -2.6384 0
M  V30 19 C -3.3715 1.2588 -0.9039 0
M  V30 20 C 0.8563 3.4498 0.3366 0
M  V30 21 H -0.4966 -4.6002 -2.1913 0
M  V30 22 H 1.1941 -4.083 1.2252 0
M  V30 23 H 1.0104 -0.5793 -1.5328 0
M  V30 24 H 1.2867 -2.1336 3.4071 0
M  V30 25 H 2.6901 -2.9133 2.6549 0
M  V30 26 H 2.6392 -1.1674 2.7697 0
M  V30 27 H -0.3323 1.0879 -2.4269 0
M  V30 28 H -1.9565 -1.3594 0.7297 0
M  V30 29 H -4.047 -0.0459 0.6689 0
M  V30 30 H 2.8533 2.9292 -0.2611 0
M  V30 31 H 2.5336 2.6257 1.4442 0
M  V30 32 H -1.7295 2.6616 -3.2122 0
M  V30 33 H -4.2913 1.8354 -0.9337 0
M  V30 34 H 1.0938 4.4886 0.5825 0
M  V30 35 H 0.4467 3.4144 -0.6779 0
M  V30 36 H 0.0681 3.101 1.0112 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 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 8 11
M  V30 11 1 8 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 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 6 7
M  V30 21 1 16 19
M  V30 22 1 1 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 34 1 19 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=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04331

>  <SMILES>
CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1

>  <SYNONYMS>
(+)-Monastrol; (4S)-Monastrol; (S)-monastrol

$$$$
DB04332
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3901 -0.0771 0.386 0
M  V30 2 C -0.405 -1.0503 0.0423 0
M  V30 3 C -1.4221 0.1658 1.7966 0
M  V30 4 C -0.4414 -1.2908 -1.4654 0
M  V30 5 C -2.4102 1.2921 2.0982 0
M  V30 6 O 0.5141 -2.2733 -1.8636 0
M  V30 7 O -1.8126 2.5522 1.7725 0
M  V30 8 C 1.8079 -1.7132 -2.1173 0
M  V30 9 C -2.7178 3.6389 1.9977 0
M  V30 10 C 2.8111 -2.8432 -2.3425 0
M  V30 11 C -2.0502 4.9465 1.5777 0
M  V30 12 O 3.1643 -3.4209 -1.0796 0
M  V30 13 O -2.0901 5.0885 0.1586 0
M  V30 14 C 4.0267 -4.5385 -1.2404 0
M  V30 15 H -0.6023 -1.9903 0.5712 0
M  V30 16 H 0.5846 -0.6963 0.3508 0
M  V30 17 H -0.4191 0.4392 2.1435 0
M  V30 18 H -1.7491 -0.7518 2.2974 0
M  V30 19 H -1.4334 -1.668 -1.7394 0
M  V30 20 H -0.3065 -0.3561 -2.0237 0
M  V30 21 H -3.3263 1.1614 1.5113 0
M  V30 22 H -2.6517 1.289 3.1668 0
M  V30 23 H 2.1245 -1.0936 -1.2719 0
M  V30 24 H 1.7413 -1.0963 -3.0199 0
M  V30 25 H -2.9541 3.6762 3.0667 0
M  V30 26 H -3.6346 3.4763 1.42 0
M  V30 27 H 2.3766 -3.6149 -2.9879 0
M  V30 28 H 3.719 -2.4412 -2.8054 0
M  V30 29 H -2.5831 5.8 2.007 0
M  V30 30 H -1.0035 4.9689 1.8977 0
M  V30 31 H -1.43 5.7612 -0.0779 0
M  V30 32 H 4.2741 -4.928 -0.2492 0
M  V30 33 H 4.9531 -4.2392 -1.7398 0
M  V30 34 H 3.5283 -5.3279 -1.8111 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 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 2 15
M  V30 15 1 2 16
M  V30 16 1 3 17
M  V30 17 1 3 18
M  V30 18 1 4 19
M  V30 19 1 4 20
M  V30 20 1 5 21
M  V30 21 1 5 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 9 25
M  V30 25 1 9 26
M  V30 26 1 10 27
M  V30 27 1 10 28
M  V30 28 1 11 29
M  V30 29 1 11 30
M  V30 30 1 13 31
M  V30 31 1 14 32
M  V30 32 1 14 33
M  V30 33 1 14 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04332

>  <SMILES>
COCCOCCOCCOCCO

>  <SYNONYMS>


$$$$
DB04333
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 N -1.1401 -0.4559 -4.6429 0
M  V30 2 C -1.9283 -0.3988 -3.4175 0
M  V30 3 C -1.0633 -0.7664 -2.2118 0
M  V30 4 C -1.8779 -0.723 -0.9162 0
M  V30 5 C -1.092 -1.1883 0.3131 0
M  V30 6 C 0.0656 -0.2572 0.6838 0
M  V30 7 C 0.7407 -0.7074 1.9824 0
M  V30 8 C 1.9776 0.1209 2.3446 0
M  V30 9 C 1.6509 1.573 2.6926 0
M  V30 10 N 2.8609 2.2775 3.1031 0
M  V30 11 H -1.7142 -0.1534 -5.4288 0
M  V30 12 H -0.3654 0.2039 -4.5844 0
M  V30 13 H -2.338 0.61 -3.2956 0
M  V30 14 H -2.7708 -1.0933 -3.5035 0
M  V30 15 H -0.2192 -0.0701 -2.1458 0
M  V30 16 H -0.6458 -1.772 -2.3478 0
M  V30 17 H -2.7564 -1.3714 -1.0246 0
M  V30 18 H -2.2549 0.2933 -0.7489 0
M  V30 19 H -0.7126 -2.2034 0.1441 0
M  V30 20 H -1.7871 -1.2481 1.16 0
M  V30 21 H -0.317 0.7634 0.7935 0
M  V30 22 H 0.8095 -0.2444 -0.1202 0
M  V30 23 H 1.0497 -1.7551 1.8794 0
M  V30 24 H 0.0194 -0.6707 2.8081 0
M  V30 25 H 2.4646 -0.3569 3.2047 0
M  V30 26 H 2.6967 0.0862 1.5164 0
M  V30 27 H 0.9154 1.6125 3.5035 0
M  V30 28 H 1.2259 2.0914 1.828 0
M  V30 29 H 2.62 3.2267 3.3856 0
M  V30 30 H 3.258 1.827 3.9268 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 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 1 11
M  V30 11 1 1 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 4 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 6 22
M  V30 22 1 7 23
M  V30 23 1 7 24
M  V30 24 1 8 25
M  V30 25 1 8 26
M  V30 26 1 9 27
M  V30 27 1 9 28
M  V30 28 1 10 29
M  V30 29 1 10 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04333

>  <SMILES>
NCCCCCCCCN

>  <SYNONYMS>
1,8-Diaminooctane; 1,8-Octamethylenediamine; 1,8-Octanediamine; 1,8-Octylenediamine

$$$$
DB04335
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 0.7221 5.3857 1.2038 0
M  V30 2 C 0.2769 4.5551 0.4208 0
M  V30 3 N -0.1339 4.8899 -0.8759 0
M  V30 4 C 0.1414 3.1321 0.7708 0
M  V30 5 C -0.5891 3.9657 -1.6636 0
M  V30 6 N 0.4522 2.4647 1.9353 0
M  V30 7 C -0.3558 2.2468 -0.1519 0
M  V30 8 N -0.7299 2.6233 -1.3844 0
M  V30 9 C 0.1275 1.2061 1.7069 0
M  V30 10 N -0.3546 1.0189 0.4346 0
M  V30 11 C -0.7439 -0.235 -0.1831 0 CFG=2
M  V30 12 O -0.9216 -1.2478 0.8368 0
M  V30 13 C 0.305 -0.748 -1.1766 0 CFG=2
M  V30 14 C -0.1699 -2.409 0.4237 0 CFG=1
M  V30 15 O -0.3375 -1.2701 -2.3506 0
M  V30 16 C 0.9845 -1.8709 -0.4078 0 CFG=1
M  V30 17 C 0.2844 -3.1751 1.6618 0
M  V30 18 O 1.539 -2.8192 -1.3109 0
M  V30 19 O -0.8501 -3.6738 2.3651 0
M  V30 20 H -0.9147 4.2241 -2.6854 0
M  V30 21 H -1.1072 2.0071 -2.099 0
M  V30 22 H 0.2239 0.4001 2.4241 0
M  V30 23 H -1.7191 -0.0709 -0.656 0
M  V30 24 H 1.0169 0.0083 -1.521 0
M  V30 25 H -0.8388 -3.0428 -0.1725 0
M  V30 26 H 0.2638 -1.9739 -2.6788 0
M  V30 27 H 1.7764 -1.4573 0.2282 0
M  V30 28 H 0.9169 -4.0257 1.392 0
M  V30 29 H 0.8368 -2.5265 2.3496 0
M  V30 30 H 2.0124 -3.4964 -0.7928 0
M  V30 31 H -1.4584 -2.9191 2.4844 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 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 1 9 10
M  V30 21 1 14 16
M  V30 22 1 5 20
M  V30 23 1 8 21
M  V30 24 1 9 22
M  V30 25 1 11 23
M  V30 26 1 13 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 17 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04335

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

>  <SYNONYMS>
9-β-D-ribofuranosyl-9H-purin-6-ol; 9-β-D-ribofuranosylhypoxanthine; beta-Inosine; hypoxanthine D-riboside; Hypoxanthosine; INO; Inosin; Inosina; Inosine; Inosinum

$$$$
DB04336
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 2.0661 -5.1716 5.7297 0
M  V30 2 C 1.3583 -4.0428 4.6422 0
M  V30 3 C 1.8687 -3.9051 3.3546 0
M  V30 4 C 0.2726 -3.2734 5.0521 0
M  V30 5 C 1.2914 -2.9881 2.4696 0
M  V30 6 C -0.3032 -2.3571 4.1666 0
M  V30 7 C 0.2091 -2.2011 2.8724 0
M  V30 8 N -0.4322 -1.278 2.0232 0
M  V30 9 C 0.106 -0.6891 0.8883 0
M  V30 10 O 1.2653 -0.8165 0.5164 0
M  V30 11 N -0.8573 0.0646 0.2336 0
M  V30 12 C -0.6503 0.8961 -0.8844 0
M  V30 13 C -1.7634 1.2136 -1.6729 0
M  V30 14 C 0.5931 1.4457 -1.2073 0
M  V30 15 C -1.631 2.0531 -2.7836 0
M  V30 16 C 0.7299 2.2892 -2.3153 0
M  V30 17 C -0.3826 2.5923 -3.1033 0
M  V30 18 C -0.2429 3.4853 -4.2823 0
M  V30 19 N 0.5047 4.5422 -4.2631 0
M  V30 20 N -0.9061 3.2097 -5.4311 0
M  V30 21 H 2.7132 -4.5058 3.0273 0
M  V30 22 H -0.1288 -3.38 6.0563 0
M  V30 23 H 1.7029 -2.9135 1.4665 0
M  V30 24 H -1.1477 -1.7643 4.5079 0
M  V30 25 H -1.3079 -0.9003 2.3504 0
M  V30 26 H -1.8159 -0.1125 0.4907 0
M  V30 27 H -2.7452 0.8103 -1.4392 0
M  V30 28 H 1.4758 1.2363 -0.6084 0
M  V30 29 H -2.5066 2.2994 -3.3781 0
M  V30 30 H 1.7116 2.6843 -2.5639 0
M  V30 31 H 0.9321 4.6742 -3.3417 0
M  V30 32 H -1.4042 2.3474 -5.5925 0
M  V30 33 H -0.7535 3.8388 -6.2091 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 11 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 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 6 7
M  V30 21 1 16 17
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 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 19 31
M  V30 33 1 20 32
M  V30 34 1 20 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04336

>  <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1

>  <SYNONYMS>


$$$$
DB04337
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.1469 -0.8818 0.2938 0 CHG=1
M  V30 2 C -0.3452 -1.9813 0.6448 0 CHG=-1
M  V30 3 C 0.0944 0.4567 -0.1333 0
M  V30 4 H 0.4291 1.0618 0.7136 0
M  V30 5 H -0.8243 0.8877 -0.5399 0
M  V30 6 H 0.8668 0.4656 -0.9069 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04337

>  <SMILES>
C[N+]#[C-]

>  <SYNONYMS>
Methyl isocyanide; Methyl isonitrile; Methylisonitrile

$$$$
DB04338
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 F -0.3189 5.112 -4.8719 0
M  V30 2 C -0.5539 4.1714 -3.9477 0
M  V30 3 C 0.1023 2.9486 -4.0342 0
M  V30 4 C -1.4548 4.4306 -2.921 0
M  V30 5 C -0.1405 1.967 -3.0709 0
M  V30 6 C -1.6985 3.4507 -1.9566 0
M  V30 7 C -1.0302 2.2197 -2.0157 0
M  V30 8 C -1.3027 1.2124 -1.0068 0
M  V30 9 N -2.5873 0.7993 -0.761 0
M  V30 10 C -0.3784 0.5327 -0.2133 0
M  V30 11 C -2.4707 -0.1822 0.0966 0
M  V30 12 N -1.1683 -0.3858 0.4706 0
M  V30 13 C 1.0848 0.6108 -0.1501 0
M  V30 14 C -0.7452 -1.3518 1.4823 0
M  V30 15 N 1.7134 -0.5743 -0.0185 0
M  V30 16 C 1.7689 1.7938 -0.3238 0
M  V30 17 C -0.6877 -2.7718 0.9099 0
M  V30 18 C -1.6029 -1.3223 2.759 0
M  V30 19 C 3.0483 -0.5594 -0.0319 0
M  V30 20 C 3.1375 1.6974 -0.3184 0
M  V30 21 C -0.2334 -3.7604 1.9786 0
M  V30 22 C -1.1023 -2.3629 3.7569 0
M  V30 23 N 3.7968 0.536 -0.172 0
M  V30 24 N 3.6964 -1.7514 0.0989 0
M  V30 25 N -1.0945 -3.6971 3.1593 0
M  V30 26 H 0.7889 2.7631 -4.8539 0
M  V30 27 H -1.9678 5.3861 -2.8816 0
M  V30 28 H 0.3561 1.0027 -3.1553 0
M  V30 29 H -2.4164 3.642 -1.1611 0
M  V30 30 H -3.294 -0.7712 0.4798 0
M  V30 31 H 0.2592 -1.0581 1.8041 0
M  V30 32 H 1.2766 2.7494 -0.4382 0
M  V30 33 H -1.6749 -3.0685 0.5309 0
M  V30 34 H -0.0021 -2.8158 0.0555 0
M  V30 35 H -1.5675 -0.3251 3.2144 0
M  V30 36 H -2.6562 -1.5281 2.5316 0
M  V30 37 H 3.7637 2.5768 -0.4372 0
M  V30 38 H 0.8091 -3.5668 2.2595 0
M  V30 39 H -0.2707 -4.7751 1.5675 0
M  V30 40 H -1.7633 -2.3694 4.6307 0
M  V30 41 H -0.0994 -2.1006 4.1155 0
M  V30 42 H 4.6994 -1.7415 0.0316 0
M  V30 43 H 3.149 -2.5921 0.12 0
M  V30 44 H -0.7695 -4.3748 3.8502 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 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 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 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 6 7
M  V30 26 1 11 12
M  V30 27 1 20 23
M  V30 28 1 22 25
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 11 30
M  V30 34 1 14 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 21 38
M  V30 42 1 21 39
M  V30 43 1 22 40
M  V30 44 1 22 41
M  V30 45 1 24 42
M  V30 46 1 24 43
M  V30 47 1 25 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04338

>  <SMILES>
NC1=NC=CC(=N1)C1=C(N=CN1C1CCNCC1)C1=CC=C(F)C=C1

>  <SYNONYMS>


$$$$
DB04339
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 S -0.8809 1.4419 0.0 0
M  V30 2 C -1.9956 0.78 1.2805 0
M  V30 3 C 0.1381 -0.0499 -0.3174 0
M  V30 4 C -1.3077 0.5191 2.6009 0
M  V30 5 C 1.1074 0.1608 -1.4922 0 CFG=2
M  V30 6 O -0.1147 0.507 2.8518 0
M  V30 7 O -2.1987 0.2365 3.5775 0
M  V30 8 N 0.4216 0.5333 -2.7548 0
M  V30 9 C 1.8705 -1.1462 -1.6944 0
M  V30 10 O 1.4852 -2.1206 -2.3242 0
M  V30 11 O 3.052 -1.1764 -1.0465 0
M  V30 12 H -2.4588 -0.1435 0.9222 0
M  V30 13 H -2.776 1.5295 1.4447 0
M  V30 14 H 0.7079 -0.2992 0.5827 0
M  V30 15 H -0.5353 -0.8888 -0.5288 0
M  V30 16 H 1.8293 0.9532 -1.2622 0
M  V30 17 H -1.6419 0.0921 4.3724 0
M  V30 18 H -0.2415 1.2805 -2.5376 0
M  V30 19 H -0.1405 -0.261 -3.0662 0
M  V30 20 H 3.433 -2.0473 -1.2851 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 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 2 12
M  V30 12 1 2 13
M  V30 13 1 3 14
M  V30 14 1 3 15
M  V30 15 1 5 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 11 20
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>
DB04339

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

>  <SYNONYMS>
(L)-2-Amino-3-(carboxymethylthio)propionic acid; (R)-S-(carboxymethyl)cysteine; carbocisteína; Carbocisteine; L-3-((carboxymethyl)thio)alanine; L-carbocysteine; S-(carboxymethyl)-(R)-cysteine; S-carboxymethyl-L-cysteine; S-carboxymethylcysteine

$$$$
DB04341
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 I -3.803 -5.668 -1.1316 0
M  V30 2 C -1.9756 -5.0696 -1.9215 0
M  V30 3 C -0.8875 -4.8643 -1.0716 0
M  V30 4 C -1.8461 -4.8733 -3.2952 0
M  V30 5 C 0.3503 -4.4547 -1.5932 0
M  V30 6 C -0.6198 -4.4689 -3.822 0
M  V30 7 C 0.4723 -4.2614 -2.9772 0
M  V30 8 C 1.526 -4.2199 -0.6791 0
M  V30 9 S 1.3484 -2.72 0.3392 0
M  V30 10 C 1.5015 -1.4497 -0.9742 0
M  V30 11 C 1.4822 -0.0234 -0.4002 0 CFG=2
M  V30 12 N 0.2477 0.2447 0.3513 0
M  V30 13 C 1.6538 0.9878 -1.5584 0
M  V30 14 C 0.1468 1.2355 1.2969 0
M  V30 15 O 1.7756 0.6497 -2.7343 0
M  V30 16 N 1.7446 2.3015 -1.1611 0
M  V30 17 O 1.039 2.0549 1.4951 0
M  V30 18 C -1.1772 1.2275 2.0323 0
M  V30 19 C 1.9982 3.3767 -2.0979 0
M  V30 20 C -1.2479 2.3223 3.0969 0
M  V30 21 C 3.4843 3.5127 -2.3914 0
M  V30 22 C -2.5455 2.2758 3.9088 0 CFG=2
M  V30 23 O 4.4154 3.1133 -1.7093 0
M  V30 24 O 3.7246 4.2224 -3.515 0
M  V30 25 N -3.717 2.4847 3.0252 0
M  V30 26 C -2.5265 3.3441 5.0095 0
M  V30 27 O -3.2751 4.3063 5.0966 0
M  V30 28 O -1.5873 3.1213 5.9488 0
M  V30 29 H -0.9935 -5.0158 8.0E-4 0
M  V30 30 H -2.6873 -5.0294 -3.9656 0
M  V30 31 H -0.5146 -4.3125 -4.893 0
M  V30 32 H 1.4188 -3.9414 -3.4091 0
M  V30 33 H 1.6281 -5.079 -0.006 0
M  V30 34 H 2.4629 -4.1613 -1.244 0
M  V30 35 H 2.4367 -1.6236 -1.5174 0
M  V30 36 H 0.6678 -1.575 -1.6735 0
M  V30 37 H 2.3333 0.118 0.2789 0
M  V30 38 H -0.5199 -0.4071 0.2386 0
M  V30 39 H 1.7152 2.507 -0.1603 0
M  V30 40 H -1.3031 0.2428 2.498 0
M  V30 41 H -1.9724 1.3561 1.2892 0
M  V30 42 H 1.636 4.3075 -1.6534 0
M  V30 43 H 1.463 3.1707 -3.0301 0
M  V30 44 H -0.3899 2.2187 3.7743 0
M  V30 45 H -1.1332 3.3076 2.6244 0
M  V30 46 H -2.6633 1.3008 4.3951 0
M  V30 47 H 4.7028 4.229 -3.5784 0
M  V30 48 H -4.5564 2.4885 3.6103 0
M  V30 49 H -3.6723 3.4415 2.6634 0
M  V30 50 H -1.6909 3.8666 6.5774 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 1 9 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 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 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 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 6 7
M  V30 29 1 3 29
M  V30 30 1 4 30
M  V30 31 1 6 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 8 34
M  V30 35 1 10 35
M  V30 36 1 10 36
M  V30 37 1 11 37
M  V30 38 1 12 38
M  V30 39 1 16 39
M  V30 40 1 18 40
M  V30 41 1 18 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 22 46
M  V30 47 1 24 47
M  V30 48 1 25 48
M  V30 49 1 25 49
M  V30 50 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04341

>  <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC(I)=CC=C1)C(=O)N([H])CC(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04342
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 1.2218 3.3423 2.6079 0
M  V30 2 C 1.1378 5.0556 2.4216 0
M  V30 3 C 0.0 2.8174 1.363 0
M  V30 4 N 0.4747 5.727 1.5095 0
M  V30 5 N 1.787 5.9432 3.228 0
M  V30 6 C -0.0123 1.3084 1.2962 0
M  V30 7 N 0.7241 7.0552 1.7672 0
M  V30 8 N 1.526 7.1961 2.8151 0
M  V30 9 C 2.6367 5.7068 4.3606 0
M  V30 10 C -0.906 0.5051 1.9201 0
M  V30 11 C 1.0555 0.7217 0.3824 0
M  V30 12 N -0.7626 -0.8436 1.8219 0
M  V30 13 C -2.0543 1.027 2.7099 0
M  V30 14 O 0.7931 -0.6438 0.0452 0
M  V30 15 C -1.6335 -1.8633 1.6853 0
M  V30 16 C 0.3804 -1.4376 1.1733 0 CFG=2
M  V30 17 O -2.7706 1.9689 2.4273 0
M  V30 18 O -2.2142 0.3342 3.8532 0
M  V30 19 O -2.8186 -1.9583 1.9108 0
M  V30 20 C -0.5006 -2.7539 0.9835 0 CFG=1
M  V30 21 O -0.1209 -3.9513 1.7221 0
M  V30 22 N -0.8273 -3.0602 -0.4371 0
M  V30 23 C -0.1446 -3.9162 3.141 0
M  V30 24 C 0.1637 -3.343 -1.3574 0
M  V30 25 O 1.3509 -3.4055 -1.047 0
M  V30 26 C -0.3413 -3.4859 -2.7897 0 CFG=1
M  V30 27 C -0.4845 -2.1085 -3.4358 0
M  V30 28 C 0.4731 -4.4821 -3.5878 0
M  V30 29 C -1.7059 -1.7195 -4.0121 0
M  V30 30 C 0.5925 -1.2059 -3.462 0
M  V30 31 O 0.9327 -5.5366 -3.1742 0
M  V30 32 O 0.5815 -4.2031 -4.904 0
M  V30 33 C -1.8506 -0.4539 -4.5868 0
M  V30 34 C 0.4453 0.0576 -4.035 0
M  V30 35 C -0.773 0.4249 -4.59 0
M  V30 36 O -0.8723 1.6703 -5.1353 0
M  V30 37 H 0.2644 3.2306 0.383 0
M  V30 38 H -0.9704 3.2421 1.6237 0
M  V30 39 H 2.9751 6.6618 4.7714 0
M  V30 40 H 2.0674 5.1646 5.1197 0
M  V30 41 H 3.5007 5.1226 4.035 0
M  V30 42 H 2.0428 0.7823 0.8527 0
M  V30 43 H 1.09 1.2726 -0.5629 0
M  V30 44 H 1.222 -1.5865 1.8613 0
M  V30 45 H -3.0276 0.7123 4.2465 0
M  V30 46 H -1.7897 -2.9893 -0.742 0
M  V30 47 H 0.2784 -4.853 3.5133 0
M  V30 48 H 0.4582 -3.0888 3.5239 0
M  V30 49 H -1.1734 -3.836 3.5023 0
M  V30 50 H -1.3426 -3.9374 -2.7347 0
M  V30 51 H -2.5556 -2.3988 -4.0235 0
M  V30 52 H 1.5549 -1.4751 -3.0284 0
M  V30 53 H 1.1169 -4.9426 -5.2606 0
M  V30 54 H -2.8037 -0.175 -5.025 0
M  V30 55 H 1.2807 0.7518 -4.0482 0
M  V30 56 H -1.7671 1.782 -5.4955 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 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 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 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 15 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 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 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 2 33 35
M  V30 35 1 35 36
M  V30 36 2 7 8
M  V30 37 1 14 16
M  V30 38 1 16 20
M  V30 39 1 34 35
M  V30 40 1 3 37
M  V30 41 1 3 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 9 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 22 46
M  V30 50 1 23 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 26 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 34 55
M  V30 59 1 36 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 16 20 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04342

>  <SMILES>
CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04343
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6916 1.1528 0.8453 0
M  V30 2 C -0.233 0.1564 0.3208 0
M  V30 3 O -0.4903 -1.0801 0.75 0
M  V30 4 C 0.6909 0.2185 -0.8918 0
M  V30 5 O 1.1573 -0.7738 -1.4268 0
M  V30 6 H -1.085 -0.9745 1.5195 0
M  V30 7 H 0.893 1.2456 -1.2331 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 3 6
M  V30 6 1 4 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04343

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

>  <SYNONYMS>


$$$$
DB04345
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 O -0.64 -0.56 5.8521 0
M  V30 2 C -0.5045 -0.0736 4.7351 0
M  V30 3 N -0.437 1.2775 4.5409 0
M  V30 4 N -0.4128 -0.8467 3.6206 0
M  V30 5 C -0.2862 1.9212 3.3309 0
M  V30 6 C -0.259 -0.324 2.3435 0
M  V30 7 O -0.2368 3.1443 3.2653 0
M  V30 8 C -0.1902 1.0445 2.1416 0
M  V30 9 N -0.1806 -1.1979 1.3206 0
M  V30 10 N -0.0407 1.6021 0.9162 0
M  V30 11 C -0.0311 -0.6644 0.0879 0
M  V30 12 C 0.0386 0.7381 -0.113 0
M  V30 13 C 0.0567 -1.5046 -1.0141 0
M  V30 14 C 0.1926 1.2275 -1.4029 0
M  V30 15 C 0.2126 -1.0102 -2.3196 0
M  V30 16 C 0.2815 0.3774 -2.5169 0
M  V30 17 C 0.3013 -1.976 -3.4695 0
M  V30 18 C 0.4479 0.9731 -3.8882 0
M  V30 19 H -0.5042 1.8607 5.3627 0
M  V30 20 H -0.4583 -1.851 3.7208 0
M  V30 21 H 0.0014 -2.5787 -0.8446 0
M  V30 22 H 0.2443 2.3071 -1.537 0
M  V30 23 H 1.2597 -1.8646 -3.9863 0
M  V30 24 H 0.229 -3.0144 -3.1291 0
M  V30 25 H -0.5173 -1.8029 -4.1752 0
M  V30 26 H 0.4817 2.0672 -3.8502 0
M  V30 27 H 1.3836 0.6301 -4.3406 0
M  V30 28 H -0.3933 0.6918 -4.5294 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 2 8 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 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 6 8
M  V30 19 1 11 12
M  V30 20 2 15 16
M  V30 21 1 3 19
M  V30 22 1 4 20
M  V30 23 1 13 21
M  V30 24 1 14 22
M  V30 25 1 17 23
M  V30 26 1 17 24
M  V30 27 1 17 25
M  V30 28 1 18 26
M  V30 29 1 18 27
M  V30 30 1 18 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04345

>  <SMILES>
CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

>  <SYNONYMS>
7,8-dimethylalloxazine; 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione; Lumichrome; Riboflavin lumichrome

$$$$
DB04346
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 -1.2596 -0.0786 1.0233 0
M  V30 2 C -0.8088 0.0449 -0.3284 0 CFG=1
M  V30 3 C -0.1052 -0.2415 1.87 0
M  V30 4 O -1.0865 1.3779 -0.7638 0
M  V30 5 C 0.7362 -0.1771 -0.3415 0
M  V30 6 C -1.5891 -0.9177 -1.212 0
M  V30 7 C 1.124 0.1954 1.0871 0 CFG=1
M  V30 8 O 1.4094 0.6516 -1.2833 0
M  V30 9 O 1.0936 -1.5183 -0.6286 0
M  V30 10 O 1.3355 1.6045 1.2385 0
M  V30 11 H -0.2594 0.3408 2.783 0
M  V30 12 H -0.0466 -1.3042 2.1288 0
M  V30 13 H -2.0111 1.5222 -0.4928 0
M  V30 14 H -1.2663 -0.8467 -2.2558 0
M  V30 15 H -2.6589 -0.6794 -1.187 0
M  V30 16 H -1.4865 -1.9524 -0.8696 0
M  V30 17 H 2.0264 -0.3118 1.4413 0
M  V30 18 H 0.6909 1.1659 -1.7086 0
M  V30 19 H 2.0614 -1.493 -0.727 0
M  V30 20 H 1.7401 1.9035 0.3999 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 5 9
M  V30 9 1 7 10
M  V30 10 1 5 7
M  V30 11 1 3 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 6 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 9 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04346

>  <SMILES>
[H][C@]1(O)CO[C@@](C)(O)C1(O)O

>  <SYNONYMS>


$$$$
DB04347
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 -1.1136 -2.6266 -0.8749 0
M  V30 2 C -0.7687 -1.5258 -0.4412 0
M  V30 3 C 0.4452 -0.8874 -0.9975 0
M  V30 4 C -1.4944 -0.8746 0.7325 0 CFG=1
M  V30 5 C 0.9624 0.2076 -0.4202 0
M  V30 6 O -1.1329 -1.5576 1.9327 0
M  V30 7 C -1.1708 0.615 0.8558 0 CFG=1
M  V30 8 C 2.2013 0.8223 -0.9396 0
M  V30 9 C 0.3317 0.8922 0.7622 0
M  V30 10 O -1.8645 1.3468 -0.1621 0
M  V30 11 O 2.7424 1.8087 -0.4732 0
M  V30 12 O 2.7129 0.1897 -2.0065 0
M  V30 13 H 0.8904 -1.3885 -1.8494 0
M  V30 14 H -2.5714 -0.999 0.568 0
M  V30 15 H -1.3834 -2.4917 1.793 0
M  V30 16 H -1.5364 0.986 1.8211 0
M  V30 17 H 0.4778 1.9766 0.6867 0
M  V30 18 H 0.8356 0.5511 1.6745 0
M  V30 19 H -1.7479 2.296 0.0244 0
M  V30 20 H 3.5162 0.7059 -2.227 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 2 8 11
M  V30 11 1 8 12
M  V30 12 1 7 9
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 9 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04347

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

>  <SYNONYMS>


$$$$
DB04348
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 S 9.6662 -4.18 1.5257 0
M  V30 2 O 9.4164 -4.8898 2.7568 0
M  V30 3 O 10.4135 -4.7638 0.4341 0
M  V30 4 O 10.4299 -2.8043 1.8865 0
M  V30 5 C 8.1558 -3.4761 0.8975 0
M  V30 6 C 7.2086 -4.5907 0.4919 0
M  V30 7 N 6.0289 -4.1045 -0.2061 0
M  V30 8 C 5.0363 -3.4018 0.445 0
M  V30 9 O 5.105 -3.0978 1.6295 0
M  V30 10 C 3.8677 -3.053 -0.4593 0
M  V30 11 C 2.8229 -2.1859 0.2478 0
M  V30 12 C 1.7238 -1.6214 -0.6931 0 CFG=2
M  V30 13 C 0.8141 -0.6198 0.0813 0 CFG=2
M  V30 14 C 0.9213 -2.766 -1.3189 0
M  V30 15 C -0.3647 0.0928 -0.6649 0 CFG=1
M  V30 16 C 1.6294 0.5736 0.6643 0
M  V30 17 C -1.671 -0.7136 -0.8558 0 CFG=1
M  V30 18 C -0.6719 1.2095 0.3725 0 CFG=1
M  V30 19 C 0.1142 0.6398 -2.034 0
M  V30 20 C 0.695 1.7874 0.7066 0
M  V30 21 O -2.0275 -1.375 0.3574 0
M  V30 22 C -2.8455 0.1898 -1.2856 0
M  V30 23 C -1.7685 2.191 -0.0752 0 CFG=1
M  V30 24 C -3.0903 1.4011 -0.3448 0 CFG=1
M  V30 25 C -1.9763 3.3495 0.9247 0 CFG=2
M  V30 26 C -4.2553 2.352 -0.8213 0 CFG=2
M  V30 27 O -2.1112 2.9113 2.2729 0
M  V30 28 C -3.1683 4.2392 0.5624 0
M  V30 29 C -4.4705 3.4791 0.2421 0 CFG=2
M  V30 30 C -5.6023 1.597 -1.0242 0
M  V30 31 C -3.9264 3.0001 -2.1932 0
M  V30 32 C -5.1523 2.9711 1.5299 0
M  V30 33 C -6.2282 1.085 0.2654 0
M  V30 34 C -6.4533 2.2259 1.2483 0 CFG=1
M  V30 35 O -6.9679 1.681 2.4584 0
M  V30 36 H 11.324 -2.8364 1.484 0
M  V30 37 H 7.7289 -2.8487 1.6851 0
M  V30 38 H 8.4152 -2.8455 0.0412 0
M  V30 39 H 7.7013 -5.2973 -0.1845 0
M  V30 40 H 6.8772 -5.1528 1.3727 0
M  V30 41 H 5.8954 -4.3589 -1.1773 0
M  V30 42 H 3.4271 -3.9972 -0.7955 0
M  V30 43 H 4.2606 -2.5255 -1.3363 0
M  V30 44 H 2.3564 -2.7646 1.0558 0
M  V30 45 H 3.3516 -1.3571 0.732 0
M  V30 46 H 2.2303 -1.083 -1.5041 0
M  V30 47 H 0.397 -1.1652 0.9408 0
M  V30 48 H 0.2727 -2.405 -2.1187 0
M  V30 49 H 1.5687 -3.5119 -1.7874 0
M  V30 50 H 0.3056 -3.2752 -0.5704 0
M  V30 51 H 2.507 0.8096 0.0518 0
M  V30 52 H 1.9862 0.332 1.6721 0
M  V30 53 H -1.5452 -1.4894 -1.6145 0
M  V30 54 H -1.0266 0.7258 1.2957 0
M  V30 55 H 1.0607 1.1841 -1.9598 0
M  V30 56 H -0.6051 1.3216 -2.4945 0
M  V30 57 H 0.27 -0.176 -2.7471 0
M  V30 58 H 0.7116 2.266 1.6911 0
M  V30 59 H 1.0066 2.5372 -0.029 0
M  V30 60 H -2.8168 -1.9156 0.1813 0
M  V30 61 H -3.7486 -0.4302 -1.3058 0
M  V30 62 H -2.675 0.532 -2.3103 0
M  V30 63 H -1.4432 2.6547 -1.0122 0
M  V30 64 H -3.397 0.964 0.6141 0
M  V30 65 H -1.0815 3.9831 0.9148 0
M  V30 66 H -2.3989 1.9835 2.285 0
M  V30 67 H -3.3585 4.9496 1.377 0
M  V30 68 H -2.8949 4.8433 -0.3113 0
M  V30 69 H -5.1626 4.2182 -0.1884 0
M  V30 70 H -5.4886 0.7674 -1.7299 0
M  V30 71 H -6.3255 2.278 -1.4954 0
M  V30 72 H -4.7029 3.7202 -2.4784 0
M  V30 73 H -3.882 2.2522 -2.9914 0
M  V30 74 H -2.9787 3.5429 -2.1967 0
M  V30 75 H -5.362 3.8174 2.1971 0
M  V30 76 H -4.4976 2.3109 2.105 0
M  V30 77 H -7.1871 0.5995 0.0454 0
M  V30 78 H -5.6057 0.3047 0.7193 0
M  V30 79 H -7.2034 2.9183 0.8482 0
M  V30 80 H -7.0606 2.4117 3.094 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 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 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 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 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 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 18 20
M  V30 36 1 23 24
M  V30 37 1 28 29
M  V30 38 1 33 34
M  V30 39 1 4 36
M  V30 40 1 5 37
M  V30 41 1 5 38
M  V30 42 1 6 39
M  V30 43 1 6 40
M  V30 44 1 7 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 11 44
M  V30 48 1 11 45
M  V30 49 1 12 46
M  V30 50 1 13 47
M  V30 51 1 14 48
M  V30 52 1 14 49
M  V30 53 1 14 50
M  V30 54 1 16 51
M  V30 55 1 16 52
M  V30 56 1 17 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 19 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 22 61
M  V30 65 1 22 62
M  V30 66 1 23 63
M  V30 67 1 24 64
M  V30 68 1 25 65
M  V30 69 1 27 66
M  V30 70 1 28 67
M  V30 71 1 28 68
M  V30 72 1 29 69
M  V30 73 1 30 70
M  V30 74 1 30 71
M  V30 75 1 31 72
M  V30 76 1 31 73
M  V30 77 1 31 74
M  V30 78 1 32 75
M  V30 79 1 32 76
M  V30 80 1 33 77
M  V30 81 1 33 78
M  V30 82 1 34 79
M  V30 83 1 35 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 12 13 15 17 18 23 24 25 26 29 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04348

>  <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])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

>  <SYNONYMS>


$$$$
DB04349
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3006 1.504 -0.1503 0
M  V30 2 C 0.2389 0.1021 -0.4418 0 CFG=2
M  V30 3 C -1.1331 -0.4229 -0.0112 0
M  V30 4 C 1.3766 -0.619 0.2608 0
M  V30 5 O -2.1563 0.2928 -0.7016 0
M  V30 6 H 0.3509 1.6071 0.8165 0
M  V30 7 H 0.3454 0.0065 -1.5276 0
M  V30 8 H -1.2438 -1.4877 -0.2353 0
M  V30 9 H -1.2949 -0.266 1.0601 0
M  V30 10 H 1.309 -0.4974 1.3475 0
M  V30 11 H 1.3723 -1.6878 0.0277 0
M  V30 12 H 2.3406 -0.1975 -0.0432 0
M  V30 13 H -1.8333 1.2125 -0.7789 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 1 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
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>
DB04349

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

>  <SYNONYMS>
(S)-1,2-Propanediol; (S)-propane-1,2-diol; (S)-Propylene glycol; S-1,2-Propanediol

$$$$
DB04350
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 90 93 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5381 -0.3962 1.7444 0
M  V30 2 C 1.793 -1.3715 1.8779 0
M  V30 3 N 1.1721 -1.5872 3.0939 0
M  V30 4 C 1.3816 -2.2704 0.6904 0 CFG=1
M  V30 5 C 1.302 -0.6389 4.212 0 CFG=1
M  V30 6 C 0.3978 -2.7565 3.4827 0
M  V30 7 N 0.0021 -1.8744 0.4047 0
M  V30 8 C 2.2197 -2.0365 -0.5694 0
M  V30 9 C 0.4027 0.6155 4.0021 0
M  V30 10 C 0.8891 -1.4617 5.4312 0
M  V30 11 C -0.1519 -2.4195 4.8616 0
M  V30 12 C -0.9935 -2.7506 0.0543 0
M  V30 13 C 3.7005 -2.3936 -0.4155 0
M  V30 14 O -0.2994 1.1018 4.8843 0
M  V30 15 N 0.5719 1.2207 2.7796 0
M  V30 16 O -0.7889 -3.9555 -0.0793 0
M  V30 17 C -2.4135 -2.1298 0.0375 0 CFG=1
M  V30 18 C 4.5315 -1.8609 -1.587 0
M  V30 19 C -0.186 2.36 2.3018 0 CFG=2
M  V30 20 N -2.4093 -0.6654 0.03 0
M  V30 21 C -3.2985 -2.7857 -1.0335 0
M  V30 22 N 4.4445 -0.4047 -1.5947 0
M  V30 23 C -1.4714 1.9132 1.5864 0
M  V30 24 C 0.5645 3.0798 1.1776 0
M  V30 25 C -2.145 0.1206 -1.0719 0
M  V30 26 C -4.7482 -2.2838 -1.0013 0
M  V30 27 C 5.1582 0.2887 -2.3923 0
M  V30 28 O -2.4554 1.3857 2.0872 0
M  V30 29 N -1.283 2.058 0.2171 0
M  V30 30 C 0.0837 2.3662 -0.0765 0 CFG=2
M  V30 31 O -1.9141 -0.3442 -2.1844 0
M  V30 32 C -2.2633 1.6388 -0.7967 0 CFG=1
M  V30 33 C -5.6327 -3.0053 -2.0185 0
M  V30 34 N 5.05 1.6591 -2.3639 0
M  V30 35 N 6.06 -0.1858 -3.2842 0
M  V30 36 O 0.7299 1.1277 -0.2513 0
M  V30 37 C -2.1944 2.4174 -2.1225 0
M  V30 38 C -5.9607 -4.4155 -1.6061 0
M  V30 39 C 4.1541 2.4362 -1.6336 0
M  V30 40 C -2.3694 3.8968 -1.9863 0
M  V30 41 O -5.8525 -4.9074 -0.4962 0
M  V30 42 O -6.4551 -5.1389 -2.6299 0
M  V30 43 O 3.0589 2.0992 -1.1907 0
M  V30 44 C 4.6083 3.8714 -1.5398 0
M  V30 45 N -1.991 4.7696 -2.9785 0
M  V30 46 C -2.8895 4.7062 -0.9976 0
M  V30 47 C -2.2683 6.0346 -2.5479 0
M  V30 48 N -2.805 6.0274 -1.3509 0
M  V30 49 H 1.4224 -3.3231 0.9875 0
M  V30 50 H 2.3378 -0.2898 4.2936 0
M  V30 51 H -0.3993 -2.9733 2.7711 0
M  V30 52 H 1.0812 -3.6116 3.5199 0
M  V30 53 H -0.2017 -0.8771 0.3709 0
M  V30 54 H 1.8015 -2.6228 -1.3985 0
M  V30 55 H 2.1185 -0.9885 -0.8713 0
M  V30 56 H 1.7481 -2.038 5.7968 0
M  V30 57 H 0.4992 -0.8706 6.2644 0
M  V30 58 H -0.2995 -3.3074 5.4824 0
M  V30 59 H -1.1163 -1.9061 4.7655 0
M  V30 60 H 4.1067 -1.9856 0.516 0
M  V30 61 H 3.8061 -3.4833 -0.3587 0
M  V30 62 H 1.2658 0.8204 2.1475 0
M  V30 63 H -2.8335 -2.389 1.0194 0
M  V30 64 H 4.1527 -2.2733 -2.5292 0
M  V30 65 H 5.5688 -2.1885 -1.4519 0
M  V30 66 H -0.4281 3.0308 3.1312 0
M  V30 67 H -2.601 -0.1898 0.9136 0
M  V30 68 H -2.8751 -2.6261 -2.0318 0
M  V30 69 H -3.2885 -3.872 -0.8802 0
M  V30 70 H 0.2423 4.1283 1.147 0
M  V30 71 H 1.6517 3.0469 1.2997 0
M  V30 72 H -4.7682 -1.2129 -1.2343 0
M  V30 73 H -5.1592 -2.3996 0.0087 0
M  V30 74 H 0.1925 2.9869 -0.9686 0
M  V30 75 H -3.2591 1.7839 -0.3545 0
M  V30 76 H -6.5824 -2.4678 -2.1172 0
M  V30 77 H -5.1392 -3.0216 -2.9964 0
M  V30 78 H 5.7453 2.1535 -2.8954 0
M  V30 79 H 6.1893 -1.1839 -3.3775 0
M  V30 80 H 6.5601 0.3986 -3.9345 0
M  V30 81 H 1.6514 1.328 -0.5469 0
M  V30 82 H -2.9774 2.0465 -2.7975 0
M  V30 83 H -1.24 2.2152 -2.6264 0
M  V30 84 H -6.6275 -6.0186 -2.2336 0
M  V30 85 H 5.6941 3.9285 -1.4199 0
M  V30 86 H 4.1404 4.3458 -0.6725 0
M  V30 87 H 4.3157 4.4031 -2.4492 0
M  V30 88 H -1.5819 4.5247 -3.8701 0
M  V30 89 H -3.3135 4.4128 -0.0447 0
M  V30 90 H -2.061 6.9125 -3.1451 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 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 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 2 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 30 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 39 44
M  V30 44 1 40 45
M  V30 45 2 40 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 10 11
M  V30 49 1 29 30
M  V30 50 1 29 32
M  V30 51 2 47 48
M  V30 52 1 4 49
M  V30 53 1 5 50
M  V30 54 1 6 51
M  V30 55 1 6 52
M  V30 56 1 7 53
M  V30 57 1 8 54
M  V30 58 1 8 55
M  V30 59 1 10 56
M  V30 60 1 10 57
M  V30 61 1 11 58
M  V30 62 1 11 59
M  V30 63 1 13 60
M  V30 64 1 13 61
M  V30 65 1 15 62
M  V30 66 1 17 63
M  V30 67 1 18 64
M  V30 68 1 18 65
M  V30 69 1 19 66
M  V30 70 1 20 67
M  V30 71 1 21 68
M  V30 72 1 21 69
M  V30 73 1 24 70
M  V30 74 1 24 71
M  V30 75 1 26 72
M  V30 76 1 26 73
M  V30 77 1 30 74
M  V30 78 1 32 75
M  V30 79 1 33 76
M  V30 80 1 33 77
M  V30 81 1 34 78
M  V30 82 1 35 79
M  V30 83 1 35 80
M  V30 84 1 36 81
M  V30 85 1 37 82
M  V30 86 1 37 83
M  V30 87 1 42 84
M  V30 88 1 44 85
M  V30 89 1 44 86
M  V30 90 1 44 87
M  V30 91 1 45 88
M  V30 92 1 46 89
M  V30 93 1 47 90
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 5 17 19 30 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04350

>  <SMILES>
CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CNC=N2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O

>  <SYNONYMS>


$$$$
DB04351
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 0.3289 2.5514 -0.3289 0
M  V30 2 C -0.5206 1.6058 -0.41 0
M  V30 3 O -1.6945 1.6471 -0.8894 0 CHG=-1
M  V30 4 C -0.0178 0.218 0.0755 0
M  V30 5 C -0.5725 -0.4193 1.134 0
M  V30 6 C 1.227 -0.3241 -0.6139 0
M  V30 7 C -1.7106 0.0136 2.0732 0
M  V30 8 C 1.0776 -1.0935 -1.9344 0
M  V30 9 O -2.5746 -0.8941 2.3071 0
M  V30 10 O -1.5742 1.1158 2.6813 0 CHG=-1
M  V30 11 O 1.4105 -0.4795 -2.9975 0
M  V30 12 O 0.8123 -2.3359 -1.8365 0 CHG=-1
M  V30 13 H -0.1805 -1.3988 1.3954 0
M  V30 14 H 1.9292 0.5036 -0.7797 0
M  V30 15 H 1.7574 -0.9927 0.0791 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 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 5 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04351

>  <SMILES>
[O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O

>  <SYNONYMS>


$$$$
DB04352
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 P 0.9723 0.324 -3.3249 0
M  V30 2 O 1.4577 -1.0095 -3.7716 0
M  V30 3 O 0.923 0.5801 -1.7488 0
M  V30 4 O 1.8411 1.549 -3.861 0
M  V30 5 O -0.4861 0.709 -3.8417 0
M  V30 6 C 0.0999 -0.2925 -0.9857 0
M  V30 7 C 0.3192 -0.034 0.5026 0 CFG=1
M  V30 8 O -0.2529 1.2385 0.8713 0
M  V30 9 C -0.3554 -1.0883 1.3788 0 CFG=1
M  V30 10 C -0.9875 1.0615 2.0875 0 CFG=2
M  V30 11 O 0.4698 -2.2223 1.6408 0
M  V30 12 C -0.6075 -0.3049 2.6556 0 CFG=2
M  V30 13 O -2.3648 1.0798 1.7494 0
M  V30 14 O 0.5992 -0.2415 3.4292 0
M  V30 15 H 2.7853 1.4279 -3.656 0
M  V30 16 H -0.5451 0.6279 -4.8097 0
M  V30 17 H -0.9443 -0.1067 -1.2588 0
M  V30 18 H 0.3593 -1.327 -1.2332 0
M  V30 19 H 1.3956 0.0226 0.7076 0
M  V30 20 H -1.307 -1.4231 0.9483 0
M  V30 21 H -0.7622 1.8824 2.7756 0
M  V30 22 H 0.5509 -2.7303 0.8138 0
M  V30 23 H -1.3856 -0.7567 3.2778 0
M  V30 24 H -2.536 2.0015 1.489 0
M  V30 25 H 0.9953 -1.1332 3.3454 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 10 12
M  V30 15 1 4 15
M  V30 16 1 5 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 10 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 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>
DB04352

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

>  <SYNONYMS>
5-O-phosphono-beta-D-ribofuranose; 5-O-phosphono-β-D-ribofuranose; β-D-ribofuranose 5-phosphate

$$$$
DB04356
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 O -1.9553 -0.469 2.1901 0
M  V30 2 C -1.0952 -0.5335 1.3203 0
M  V30 3 N -0.4122 -1.693 0.999 0
M  V30 4 C -0.703 0.6027 0.535 0
M  V30 5 C 0.4853 -1.6637 0.059 0
M  V30 6 N -1.1771 1.8843 0.5991 0
M  V30 7 C 0.2515 0.5634 -0.441 0
M  V30 8 N 0.8751 -0.5919 -0.7023 0
M  V30 9 N 1.146 -2.8031 -0.2459 0
M  V30 10 C -0.5185 2.6497 -0.3385 0
M  V30 11 C 0.3846 1.8407 -1.0049 0
M  V30 12 H -1.8963 2.202 1.2386 0
M  V30 13 H 1.5885 -0.6969 -1.4066 0
M  V30 14 H 1.8548 -2.8747 -0.9565 0
M  V30 15 H 0.9044 -3.6331 0.2812 0
M  V30 16 H -0.751 3.701 -0.4479 0
M  V30 17 H 1.0489 2.1553 -1.7981 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 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 2 10 11
M  V30 13 1 6 12
M  V30 14 1 8 13
M  V30 15 1 9 14
M  V30 16 1 9 15
M  V30 17 1 10 16
M  V30 18 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04356

>  <SMILES>
NC1=NC2=C(NC=C2)C(=O)N1

>  <SYNONYMS>


$$$$
DB04357
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 1.6658 -3.5723 1.3484 0
M  V30 2 C 1.0561 -3.4637 0.3025 0
M  V30 3 N 1.4636 -4.2445 -0.809 0 CHG=1
M  V30 4 C -0.0943 -2.5734 0.0821 0
M  V30 5 C 0.8834 -4.2238 -2.0084 0
M  V30 6 N -0.5552 -1.7806 1.0823 0
M  V30 7 C -0.646 -2.6082 -1.1888 0
M  V30 8 N -0.1666 -3.4265 -2.2269 0
M  V30 9 N 1.3495 -5.0003 -2.9929 0
M  V30 10 C -1.6073 -0.9816 0.7495 0
M  V30 11 N -1.6983 -1.844 -1.5219 0
M  V30 12 C -2.1601 -1.0258 -0.5332 0
M  V30 13 C -2.1591 -0.0308 1.7947 0
M  V30 14 N -2.2143 1.3387 1.3096 0
M  V30 15 C -1.1174 2.1554 1.1019 0
M  V30 16 C -1.3181 3.4068 0.5013 0
M  V30 17 C 0.1997 1.7789 1.3901 0
M  V30 18 C -0.2475 4.2623 0.2164 0
M  V30 19 C 1.2791 2.6289 1.1126 0
M  V30 20 C 1.0582 3.8756 0.5228 0
M  V30 21 C 2.1652 4.8089 0.2051 0
M  V30 22 O 2.0466 5.9011 -0.3174 0
M  V30 23 O 3.3711 4.3248 0.5512 0
M  V30 24 H 2.258 -4.8435 -0.6275 0
M  V30 25 H -0.6452 -3.3659 -3.1157 0
M  V30 26 H 0.926 -5.0007 -3.9141 0
M  V30 27 H 2.1446 -5.6151 -2.8603 0
M  V30 28 H -2.9933 -0.3831 -0.8093 0
M  V30 29 H -1.5778 -0.0939 2.722 0
M  V30 30 H -3.1754 -0.3597 2.0425 0
M  V30 31 H -3.1218 1.7945 1.3277 0
M  V30 32 H -2.3227 3.7364 0.2438 0
M  V30 33 H 0.4216 0.8256 1.8616 0
M  V30 34 H -0.441 5.2297 -0.2439 0
M  V30 35 H 2.286 2.3082 1.369 0
M  V30 36 H 3.9898 5.0469 0.3089 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 2 7 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 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 1 21 23
M  V30 23 1 7 8
M  V30 24 1 11 12
M  V30 25 1 19 20
M  V30 26 1 3 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 23 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04357

>  <SMILES>
NC1=[NH+]C2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

>  <SYNONYMS>


$$$$
DB04359
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 0.574 -0.738 -0.492 0
M  V30 2 O 0.4312 -0.4423 -1.8994 0
M  V30 3 O 1.6764 -1.5293 0.0082 0
M  V30 4 O -0.7534 -1.5297 -0.0311 0
M  V30 5 C 0.4068 0.6966 0.4584 0
M  V30 6 C -0.6176 1.5354 0.2506 0
M  V30 7 H -0.4999 -2.4645 0.1188 0
M  V30 8 H 1.1614 0.8805 1.2092 0
M  V30 9 H -1.3676 1.3411 -0.5125 0
M  V30 10 H -0.7245 2.4391 0.8412 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 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04359

>  <SMILES>
OS(=O)(=O)C=C

>  <SYNONYMS>
Ethylenesulfonic acid; Vinylsulphonic acid

$$$$
DB04362
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 S 4.7774 1.7581 5.0293 0
M  V30 2 C 4.9021 0.2411 5.8462 0
M  V30 3 C 3.9271 1.008 3.74 0
M  V30 4 N 4.367 -0.7793 5.1897 0
M  V30 5 C 5.6156 0.1247 7.3136 0
M  V30 6 C 3.8107 -0.3495 3.9901 0
M  V30 7 C 3.3943 1.8128 2.5895 0
M  V30 8 O 6.0607 1.2012 7.8392 0
M  V30 9 O 5.6822 -1.0276 7.8589 0 CHG=-1
M  V30 10 C 3.1408 -1.3504 3.1167 0
M  V30 11 C 4.2297 1.6974 1.318 0
M  V30 12 O 3.6696 2.5619 0.3386 0
M  V30 13 P 4.0949 2.3213 -1.2097 0 CFG=2
M  V30 14 O 3.5426 3.4616 -2.0389 0
M  V30 15 O 3.3363 0.9573 -1.5592 0
M  V30 16 O 5.5903 2.0672 -1.2453 0 CHG=-1
M  V30 17 P 1.8557 0.4536 -1.2651 0 CFG=2
M  V30 18 O 1.3609 -0.4291 -2.395 0
M  V30 19 O 0.9936 1.8226 -1.2849 0
M  V30 20 O 1.7214 -0.0996 0.1404 0 CHG=-1
M  V30 21 C -0.2737 1.8096 -1.8917 0
M  V30 22 C -1.4035 1.3702 -0.9583 0 CFG=1
M  V30 23 O -2.6392 1.3925 -1.7236 0
M  V30 24 C -1.289 -0.0287 -0.3488 0 CFG=1
M  V30 25 C -3.4597 0.2921 -1.2869 0 CFG=2
M  V30 26 O -0.6683 -0.0549 0.9374 0
M  V30 27 C -2.7443 -0.4216 -0.1498 0 CFG=2
M  V30 28 N -3.7474 -0.5667 -2.4215 0
M  V30 29 O -3.2062 0.069 1.1279 0
M  V30 30 C -4.9407 -1.2048 -2.6395 0
M  V30 31 C -2.9043 -0.9125 -3.4467 0
M  V30 32 N -6.051 -1.1724 -1.8826 0
M  V30 33 C -4.7595 -1.9057 -3.8194 0
M  V30 34 N -3.4903 -1.7127 -4.3181 0
M  V30 35 C -7.0227 -1.9344 -2.4203 0
M  V30 36 C -5.8499 -2.6625 -4.2814 0
M  V30 37 N -6.9938 -2.6645 -3.5578 0
M  V30 38 N -5.8022 -3.4092 -5.4381 0
M  V30 39 H 2.3633 1.5025 2.376 0
M  V30 40 H 3.3109 2.8717 2.8688 0
M  V30 41 H 3.6688 -1.443 2.1632 0
M  V30 42 H 3.128 -2.336 3.5929 0
M  V30 43 H 2.1046 -1.0583 2.9202 0
M  V30 44 H 4.2479 0.6662 0.9517 0
M  V30 45 H 5.2623 2.0102 1.5078 0
M  V30 46 H -0.483 2.8343 -2.2226 0
M  V30 47 H -0.2749 1.2245 -2.8172 0
M  V30 48 H -1.4955 2.1102 -0.1527 0
M  V30 49 H -0.8121 -0.7431 -1.0259 0
M  V30 50 H -4.411 0.7236 -0.9549 0
M  V30 51 H 0.3195 -0.0632 0.7579 0
M  V30 52 H -2.8899 -1.5063 -0.1358 0
M  V30 53 H -2.3783 0.0898 1.6659 0
M  V30 54 H -1.8801 -0.5572 -3.5094 0
M  V30 55 H -7.9554 -1.966 -1.865 0
M  V30 56 H -4.9299 -3.4286 -5.9497 0
M  V30 57 H -6.6032 -3.9603 -5.6902 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 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 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 17 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 23 25
M  V30 25 1 24 26
M  V30 26 1 24 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 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 2 35 37
M  V30 37 1 36 38
M  V30 38 1 4 6
M  V30 39 1 25 27
M  V30 40 1 33 34
M  V30 41 1 36 37
M  V30 42 1 7 39
M  V30 43 1 7 40
M  V30 44 1 10 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 11 44
M  V30 48 1 11 45
M  V30 49 1 21 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 52 1 24 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 29 53
M  V30 57 1 31 54
M  V30 58 1 35 55
M  V30 59 1 38 56
M  V30 60 1 38 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 17 22 24 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04362

>  <SMILES>
[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCCC2=C(C)N=C(S2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>


$$$$
DB04364
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.686 1.5249 0.8385 0
M  V30 2 C 0.6711 0.3604 0.4381 0
M  V30 3 C -0.5844 -0.2995 -0.1423 0 CFG=2
M  V30 4 C 1.9125 -0.4931 0.4832 0
M  V30 5 O -0.3948 -0.5927 -1.5211 0
M  V30 6 C -1.8238 0.5671 0.0243 0
M  V30 7 H -0.7386 -1.2453 0.388 0
M  V30 8 H 2.7213 0.0595 0.9695 0
M  V30 9 H 2.2206 -0.7503 -0.5329 0
M  V30 10 H 1.7132 -1.4003 1.059 0
M  V30 11 H -0.373 0.2569 -1.9984 0
M  V30 12 H -1.7182 1.5155 -0.5145 0
M  V30 13 H -2.0132 0.7923 1.0787 0
M  V30 14 H -2.7024 0.0627 -0.3916 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 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 6 14
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>
DB04364

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

>  <SYNONYMS>
(R)-2-acetoin; (R)-3-hydroxy-2-butanone; (R)-3-hydroxybutan-2-one; (R)-dimethylketol

$$$$
DB04365
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 -1.0957 -1.4873 -2.0357 0
M  V30 2 C -0.5526 -1.6548 -0.953 0
M  V30 3 O -0.2988 -2.8585 -0.3793 0
M  V30 4 C -0.088 -0.5316 -0.0957 0
M  V30 5 C -0.7182 -3.9754 -1.163 0
M  V30 6 C 0.3945 -0.7059 1.1498 0
M  V30 7 C -0.2002 0.8347 -0.7281 0
M  V30 8 C 0.8175 0.466 1.9898 0
M  V30 9 N 0.5807 1.8798 -0.0285 0
M  V30 10 C 0.3471 1.8158 1.4201 0
M  V30 11 C 0.2526 3.2016 -0.5574 0
M  V30 12 H -0.4644 -4.8874 -0.6157 0
M  V30 13 H -1.802 -3.9527 -1.314 0
M  V30 14 H -0.1923 -3.9901 -2.1227 0
M  V30 15 H 0.4936 -1.6922 1.5925 0
M  V30 16 H 0.1661 0.7855 -1.761 0
M  V30 17 H -1.2635 1.1085 -0.7631 0
M  V30 18 H 0.4155 0.3491 3.0026 0
M  V30 19 H 1.9112 0.456 2.0697 0
M  V30 20 H -0.7172 1.9642 1.648 0
M  V30 21 H 0.9005 2.6128 1.9316 0
M  V30 22 H 0.459 3.2481 -1.6323 0
M  V30 23 H -0.799 3.4644 -0.3957 0
M  V30 24 H 0.8751 3.9691 -0.0844 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 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 10
M  V30 12 1 5 12
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 7 17
M  V30 18 1 8 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04365

>  <SMILES>
COC(=O)C1=CCCN(C)C1

>  <SYNONYMS>


$$$$
DB04366
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 P 1.5604 3.205 -0.6568 0 CFG=2
M  V30 2 O 1.7059 3.8995 -1.9712 0
M  V30 3 O 2.8123 2.3293 -0.2384 0
M  V30 4 O 0.2932 2.2276 -0.5449 0
M  V30 5 O 1.3544 4.202 0.581 0
M  V30 6 P 3.0375 1.5123 1.0896 0
M  V30 7 C -0.9342 2.6946 -1.0949 0
M  V30 8 O 4.4152 1.0269 1.3716 0
M  V30 9 O 1.9281 0.375 1.1363 0
M  V30 10 O 2.5087 2.5028 2.2398 0
M  V30 11 C -1.9461 1.5507 -1.1585 0 CFG=1
M  V30 12 O -1.4856 0.5318 -2.0775 0
M  V30 13 C -2.1946 0.8554 0.1882 0 CFG=1
M  V30 14 C -1.7377 -0.7716 -1.4902 0 CFG=2
M  V30 15 N -3.2047 1.5076 1.0378 0
M  V30 16 C -2.6454 -0.5259 -0.2778 0 CFG=2
M  V30 17 N -0.4567 -1.3764 -1.1589 0
M  V30 18 O -4.0269 -0.462 -0.6777 0
M  V30 19 C -0.2748 -2.5592 -0.4948 0
M  V30 20 C 0.7889 -0.8754 -1.4388 0
M  V30 21 N -1.2144 -3.4269 -0.0889 0
M  V30 22 C 1.094 -2.6577 -0.3024 0
M  V30 23 N 1.7459 -1.561 -0.8409 0
M  V30 24 C -0.659 -4.473 0.5553 0
M  V30 25 C 1.5543 -3.7878 0.3943 0
M  V30 26 N 0.6466 -4.6948 0.8204 0
M  V30 27 N 2.883 -4.0161 0.6671 0
M  V30 28 H 1.5095 3.7534 1.4421 0
M  V30 29 H -1.3105 3.5122 -0.472 0
M  V30 30 H -0.7499 3.0686 -2.1073 0
M  V30 31 H 2.1699 -0.3963 0.5705 0
M  V30 32 H 2.9367 2.244 3.0832 0
M  V30 33 H -2.8858 1.9351 -1.5754 0
M  V30 34 H -1.2604 0.7528 0.7529 0
M  V30 35 H -2.207 -1.4026 -2.2524 0
M  V30 36 H -3.2898 0.9891 1.9159 0
M  V30 37 H -2.8761 2.437 1.308 0
M  V30 38 H -2.5766 -1.2751 0.5147 0
M  V30 39 H -4.4285 0.2199 -0.0984 0
M  V30 40 H 0.9369 0.0135 -2.0415 0
M  V30 41 H -1.3487 -5.2338 0.9107 0
M  V30 42 H 3.5894 -3.3944 0.3024 0
M  V30 43 H 3.1249 -4.8738 1.1387 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 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 17 20
M  V30 20 2 19 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 2 24 26
M  V30 26 1 25 27
M  V30 27 1 14 16
M  V30 28 1 22 23
M  V30 29 1 25 26
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 10 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 15 37
M  V30 40 1 16 38
M  V30 41 1 18 39
M  V30 42 1 20 40
M  V30 43 1 24 41
M  V30 44 1 27 42
M  V30 45 1 27 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04366

>  <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])N

>  <SYNONYMS>


$$$$
DB04367
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 0.4759 -0.9519 4.0508 0
M  V30 2 C 0.128 -0.9598 2.8687 0
M  V30 3 N 0.007 -2.1767 2.2587 0
M  V30 4 C -0.1772 0.2697 2.1716 0
M  V30 5 C -0.2912 -2.5342 0.8831 0
M  V30 6 N -0.1878 1.4628 2.8732 0
M  V30 7 C -0.494 0.5935 0.86 0
M  V30 8 C -1.2663 -1.6108 0.1655 0
M  V30 9 C -0.5481 2.5013 2.0612 0
M  V30 10 C -0.5657 -0.3329 -0.2306 0
M  V30 11 C -0.7569 1.991 0.8029 0
M  V30 12 C -0.0379 -0.0885 -1.4453 0
M  V30 13 N 0.6476 1.0008 -1.9102 0
M  V30 14 C -0.0137 -1.0368 -2.6356 0
M  V30 15 C 1.0185 0.7783 -3.1861 0
M  V30 16 O -0.461 -2.1698 -2.6694 0
M  V30 17 N 0.6567 -0.3764 -3.6634 0
M  V30 18 N 1.6995 1.7293 -3.8369 0
M  V30 19 H 0.2643 -2.9321 2.8815 0
M  V30 20 H -0.7178 -3.5428 0.9242 0
M  V30 21 H 0.6644 -2.6095 0.3516 0
M  V30 22 H 0.0179 1.5217 3.8641 0
M  V30 23 H -2.1401 -1.3994 0.7975 0
M  V30 24 H -1.6794 -2.1244 -0.7062 0
M  V30 25 H -0.6368 3.5065 2.4521 0
M  V30 26 H -1.0769 2.5654 -0.0575 0
M  V30 27 H 0.8947 1.7789 -1.3239 0
M  V30 28 H 1.9405 2.6184 -3.4282 0
M  V30 29 H 1.9699 1.5518 -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 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 1 7 10
M  V30 10 1 7 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 12 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 8 10
M  V30 19 2 9 11
M  V30 20 2 15 17
M  V30 21 1 3 19
M  V30 22 1 5 20
M  V30 23 1 5 21
M  V30 24 1 6 22
M  V30 25 1 8 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 18 28
M  V30 31 1 18 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04367

>  <SMILES>
NC1=NC(=O)\C(N1)=C1/CCNC(=O)C2=C1C=CN2

>  <SYNONYMS>


$$$$
DB04368
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.3285 1.0861 1.2413 0
M  V30 2 C 2.6136 0.5233 0.1746 0
M  V30 3 N 3.8627 -0.0492 -0.0269 0
M  V30 4 C 1.5417 0.4722 -0.9479 0 CFG=1
M  V30 5 C 4.2714 -0.8434 -1.1769 0
M  V30 6 C 4.8467 0.0364 1.043 0
M  V30 7 N 0.2751 0.2651 -0.2323 0
M  V30 8 C 1.5054 1.7619 -1.8337 0
M  V30 9 C -0.6872 -0.6277 -0.6275 0
M  V30 10 C 0.4156 1.6216 -2.9196 0
M  V30 11 C 1.198 3.0289 -1.0094 0
M  V30 12 C 2.8497 1.975 -2.5561 0
M  V30 13 O -0.5848 -1.3109 -1.6441 0
M  V30 14 C -1.9023 -0.6815 0.2925 0 CFG=1
M  V30 15 C -3.0871 -1.3576 -0.417 0
M  V30 16 C -1.5131 -1.4141 1.5922 0
M  V30 17 N -3.489 -0.6622 -1.6374 0
M  V30 18 C -2.5783 -1.3142 2.6881 0
M  V30 19 O -3.0059 -1.2075 -2.8404 0
M  V30 20 C -4.2346 0.4762 -1.7049 0
M  V30 21 C -2.0922 -1.9504 3.9915 0
M  V30 22 O -4.6702 1.0959 -0.7413 0
M  V30 23 C -3.1465 -1.859 5.0832 0
M  V30 24 H 1.6912 -0.4068 -1.5761 0
M  V30 25 H 3.5579 -0.8262 -1.9967 0
M  V30 26 H 5.2271 -0.4597 -1.5469 0
M  V30 27 H 4.4015 -1.8797 -0.851 0
M  V30 28 H 4.5284 0.6928 1.8566 0
M  V30 29 H 5.7839 0.4232 0.6316 0
M  V30 30 H 5.013 -0.9673 1.4453 0
M  V30 31 H 0.1809 0.7655 0.648 0
M  V30 32 H 0.4289 2.4761 -3.6063 0
M  V30 33 H -0.5884 1.5764 -2.4848 0
M  V30 34 H 0.5681 0.7159 -3.517 0
M  V30 35 H 1.1349 3.9114 -1.6572 0
M  V30 36 H 1.9795 3.2298 -0.2697 0
M  V30 37 H 0.2425 2.9475 -0.4807 0
M  V30 38 H 3.099 1.1192 -3.1917 0
M  V30 39 H 2.8131 2.859 -3.2037 0
M  V30 40 H 3.6711 2.131 -1.8495 0
M  V30 41 H -2.1735 0.3558 0.5309 0
M  V30 42 H -3.9598 -1.3436 0.2439 0
M  V30 43 H -2.8678 -2.4016 -0.6685 0
M  V30 44 H -1.3083 -2.47 1.3724 0
M  V30 45 H -0.5745 -1.0008 1.9827 0
M  V30 46 H -3.4978 -1.8165 2.3689 0
M  V30 47 H -2.826 -0.2606 2.8651 0
M  V30 48 H -2.0377 -1.278 -2.6785 0
M  V30 49 H -4.4079 0.8088 -2.7416 0
M  V30 50 H -1.8416 -3.0038 3.8204 0
M  V30 51 H -1.1784 -1.4503 4.3326 0
M  V30 52 H -2.7779 -2.3188 6.0055 0
M  V30 53 H -3.397 -0.8157 5.3002 0
M  V30 54 H -4.0636 -2.3785 4.7876 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 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 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 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 6 28
M  V30 28 1 6 29
M  V30 29 1 6 30
M  V30 30 1 7 31
M  V30 31 1 10 32
M  V30 32 1 10 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 12 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 15 43
M  V30 43 1 16 44
M  V30 44 1 16 45
M  V30 45 1 18 46
M  V30 46 1 18 47
M  V30 47 1 19 48
M  V30 48 1 20 49
M  V30 49 1 21 50
M  V30 50 1 21 51
M  V30 51 1 23 52
M  V30 52 1 23 53
M  V30 53 1 23 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04368

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

>  <SYNONYMS>


$$$$
DB04370
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 -1.4307 2.273 -0.9255 0
M  V30 2 S -0.546 0.9962 0.4517 0
M  V30 3 O -0.3883 2.819 -1.7614 0
M  V30 4 O -2.5616 1.5616 -1.4758 0
M  V30 5 O -1.9862 3.5042 -0.0507 0
M  V30 6 C 0.2277 -0.2076 -0.6791 0
M  V30 7 C 0.7399 -1.4504 0.0352 0 CFG=2
M  V30 8 N -0.3117 -2.0247 0.9773 0 CHG=1
M  V30 9 C 2.0543 -1.2275 0.8261 0
M  V30 10 O 2.9518 -0.5511 0.2857 0
M  V30 11 O 1.9632 -1.8107 1.957 0 CHG=-1
M  V30 12 H -1.417 4.2812 -0.2368 0
M  V30 13 H -0.5314 -0.5116 -1.4084 0
M  V30 14 H 1.0278 0.2938 -1.2327 0
M  V30 15 H 0.9428 -2.2463 -0.6908 0
M  V30 16 H -0.8732 -1.2845 1.4088 0
M  V30 17 H 0.3064 -2.3648 1.7586 0
M  V30 18 H -0.8577 -2.803 0.6129 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 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 7 9
M  V30 9 2 9 10
M  V30 10 1 9 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 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
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>
DB04370

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

>  <SYNONYMS>
Cysteine-S-sulfate; Cysteine-S-sulfonate; Cysteinyl-S-sulfonate; Cysteinyl-S-sulfonic acid; L-cysteine S-sulfate; S-sulfo-L-cysteine; S-sulfocysteine; S-sulpho-L-cysteine

$$$$
DB04371
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 S 1.0142 -0.4225 0.1689 0
M  V30 2 O 2.2901 -0.7981 -0.4 0
M  V30 3 O 0.8989 0.2926 1.424 0
M  V30 4 N 0.0616 0.3389 -1.0199 0
M  V30 5 C 0.1412 -1.921 0.4345 0
M  V30 6 C 0.4568 1.6524 -1.4244 0
M  V30 7 C -1.3305 0.0064 -1.1697 0
M  V30 8 S 0.8243 -3.1999 1.2997 0
M  V30 9 C -1.1348 -2.1683 0.0056 0
M  V30 10 C 0.3114 2.7488 -0.5656 0
M  V30 11 C 0.9306 1.8328 -2.7253 0
M  V30 12 C -1.8362 -1.1582 -0.7212 0
M  V30 13 C -0.6071 -4.1352 1.1181 0
M  V30 14 C -1.581 -3.4551 0.4009 0
M  V30 15 C 0.6674 4.0256 -1.0011 0
M  V30 16 C 1.2787 3.1078 -3.1647 0
M  V30 17 S -0.5893 -5.7532 1.853 0
M  V30 18 O 0.5846 5.1761 -0.2655 0
M  V30 19 C 1.1451 4.198 -2.3035 0
M  V30 20 O -1.9813 -6.0523 2.0936 0
M  V30 21 O 0.2557 -6.5476 0.9959 0
M  V30 22 N 0.1571 -5.6354 3.3486 0
M  V30 23 C 0.2733 5.0328 1.1156 0
M  V30 24 H -1.9488 0.7083 -1.7243 0
M  V30 25 H -0.0801 2.5834 0.4321 0
M  V30 26 H 1.0376 0.9824 -3.3934 0
M  V30 27 H -2.889 -1.3488 -0.9265 0
M  V30 28 H -2.5537 -3.8848 0.1879 0
M  V30 29 H 1.6564 3.2547 -4.1731 0
M  V30 30 H 1.4207 5.1927 -2.6473 0
M  V30 31 H 1.1466 -5.4051 3.2729 0
M  V30 32 H -0.3747 -5.0783 4.0141 0
M  V30 33 H -0.7475 4.6609 1.2502 0
M  V30 34 H 0.3293 6.0244 1.5752 0
M  V30 35 H 0.9998 4.3889 1.6226 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 2 6 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 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 12
M  V30 24 2 13 14
M  V30 25 1 16 19
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 12 27
M  V30 30 1 14 28
M  V30 31 1 16 29
M  V30 32 1 19 30
M  V30 33 1 22 31
M  V30 34 1 22 32
M  V30 35 1 23 33
M  V30 36 1 23 34
M  V30 37 1 23 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04371

>  <SMILES>
COC1=CC(=CC=C1)N1C=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

>  <SYNONYMS>


$$$$
DB04373
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3374 0.3932 -4.0955 0
M  V30 2 C -0.1517 0.7063 -4.1452 0
M  V30 3 N 0.8337 -0.0122 -3.5093 0
M  V30 4 C 0.2767 1.9446 -4.8458 0
M  V30 5 C 0.5871 -1.2905 -2.8475 0 CFG=2
M  V30 6 C 1.5419 2.0526 -5.441 0
M  V30 7 C -0.6235 3.0118 -4.922 0
M  V30 8 C 0.3245 -1.1029 -1.3358 0
M  V30 9 C 1.8062 -2.2155 -3.0578 0
M  V30 10 C 1.9176 3.2252 -6.101 0
M  V30 11 C -0.2464 4.1916 -5.5594 0
M  V30 12 C -1.152 -0.8423 -0.9775 0 CFG=2
M  V30 13 C 2.1686 -2.4987 -4.5318 0
M  V30 14 N 3.1812 3.3495 -6.6501 0
M  V30 15 C 1.0224 4.2981 -6.1337 0
M  V30 16 O -1.5537 0.4715 -1.3759 0
M  V30 17 C -1.4123 -0.9899 0.5477 0 CFG=1
M  V30 18 C 1.031 -3.1782 -5.2948 0
M  V30 19 C 3.4257 -3.3708 -4.5943 0
M  V30 20 N -0.6644 0.0268 1.293 0
M  V30 21 C -2.924 -0.8653 0.8475 0
M  V30 22 C 0.4944 -0.2479 1.9862 0
M  V30 23 C -3.2789 -1.1844 2.2835 0
M  V30 24 O 1.0211 -1.3579 1.9883 0
M  V30 25 C 1.0688 0.9601 2.7313 0
M  V30 26 C -3.3671 -2.5147 2.7157 0
M  V30 27 C -3.5088 -0.1544 3.2062 0
M  V30 28 O 1.6914 0.613 3.9671 0
M  V30 29 C -3.6846 -2.8079 4.0432 0
M  V30 30 C -3.8251 -0.4498 4.5332 0
M  V30 31 C 0.907 0.9815 5.0324 0
M  V30 32 C -3.9141 -1.7759 4.9513 0
M  V30 33 C 0.9779 2.2969 5.5253 0
M  V30 34 C 0.0956 0.0174 5.651 0
M  V30 35 C 0.145 2.6628 6.5909 0
M  V30 36 C 1.8945 3.3185 4.916 0
M  V30 37 C -0.727 0.4126 6.7143 0
M  V30 38 C 0.0576 -1.408 5.1795 0
M  V30 39 C -0.7069 1.7277 7.1774 0
M  V30 40 H 1.7569 0.3925 -3.4204 0
M  V30 41 H -0.2932 -1.7588 -3.3012 0
M  V30 42 H 2.2316 1.2147 -5.4183 0
M  V30 43 H -1.6127 2.9298 -4.4763 0
M  V30 44 H 0.9534 -0.2848 -0.9629 0
M  V30 45 H 0.6296 -2.0184 -0.8138 0
M  V30 46 H 2.6797 -1.7673 -2.5642 0
M  V30 47 H 1.6189 -3.1717 -2.551 0
M  V30 48 H -0.9377 5.0291 -5.6082 0
M  V30 49 H -1.788 -1.5635 -1.5057 0
M  V30 50 H 2.4011 -1.5521 -5.0349 0
M  V30 51 H 3.4194 4.1713 -7.1897 0
M  V30 52 H 3.795 2.5492 -6.7176 0
M  V30 53 H 1.3031 5.2293 -6.6196 0
M  V30 54 H -1.6726 0.441 -2.3509 0
M  V30 55 H -1.0692 -1.9829 0.8639 0
M  V30 56 H 0.1634 -2.5181 -5.3885 0
M  V30 57 H 0.7098 -4.0972 -4.7932 0
M  V30 58 H 1.3469 -3.4405 -6.3103 0
M  V30 59 H 4.2639 -2.8822 -4.0861 0
M  V30 60 H 3.2596 -4.3431 -4.1179 0
M  V30 61 H 3.7248 -3.5488 -5.6327 0
M  V30 62 H -0.9886 0.9808 1.1971 0
M  V30 63 H -3.49 -1.5467 0.1988 0
M  V30 64 H -3.2814 0.1442 0.6057 0
M  V30 65 H 1.8451 1.3859 2.0849 0
M  V30 66 H 0.2951 1.7314 2.8461 0
M  V30 67 H -3.1856 -3.3319 2.0217 0
M  V30 68 H -3.4385 0.8859 2.8988 0
M  V30 69 H -3.7486 -3.8426 4.3693 0
M  V30 70 H -3.9954 0.3566 5.2416 0
M  V30 71 H -4.1579 -2.0052 5.9849 0
M  V30 72 H 0.1611 3.6793 6.9777 0
M  V30 73 H 2.0918 4.1385 5.615 0
M  V30 74 H 1.444 3.738 4.0113 0
M  V30 75 H 2.8632 2.8745 4.6649 0
M  V30 76 H -1.3861 -0.309 7.1917 0
M  V30 77 H -0.295 -2.0749 5.9737 0
M  V30 78 H 1.0564 -1.7548 4.8962 0
M  V30 79 H -0.617 -1.5058 4.3258 0
M  V30 80 H -1.3463 2.0201 8.0064 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 9 13
M  V30 13 1 10 14
M  V30 14 2 10 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 1 17 20
M  V30 20 1 17 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 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 2 29 32
M  V30 32 2 31 33
M  V30 33 1 31 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 2 35 39
M  V30 39 1 11 15
M  V30 40 1 30 32
M  V30 41 1 37 39
M  V30 42 1 3 40
M  V30 43 1 5 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 8 44
M  V30 47 1 8 45
M  V30 48 1 9 46
M  V30 49 1 9 47
M  V30 50 1 11 48
M  V30 51 1 12 49
M  V30 52 1 13 50
M  V30 53 1 14 51
M  V30 54 1 14 52
M  V30 55 1 15 53
M  V30 56 1 16 54
M  V30 57 1 17 55
M  V30 58 1 18 56
M  V30 59 1 18 57
M  V30 60 1 18 58
M  V30 61 1 19 59
M  V30 62 1 19 60
M  V30 63 1 19 61
M  V30 64 1 20 62
M  V30 65 1 21 63
M  V30 66 1 21 64
M  V30 67 1 25 65
M  V30 68 1 25 66
M  V30 69 1 26 67
M  V30 70 1 27 68
M  V30 71 1 29 69
M  V30 72 1 30 70
M  V30 73 1 32 71
M  V30 74 1 35 72
M  V30 75 1 36 73
M  V30 76 1 36 74
M  V30 77 1 36 75
M  V30 78 1 37 76
M  V30 79 1 38 77
M  V30 80 1 38 78
M  V30 81 1 38 79
M  V30 82 1 39 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 12 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04373

>  <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=CC(N)=C1

>  <SYNONYMS>


$$$$
DB04374
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.1075 -0.9492 -1.7408 0
M  V30 2 C 0.8543 -2.6755 -1.6473 0
M  V30 3 C 0.2247 -0.3173 -0.2579 0
M  V30 4 N 0.4994 -3.2679 -0.5012 0
M  V30 5 C 1.003 -3.6479 -2.6745 0
M  V30 6 C 0.7316 1.1027 0.0781 0
M  V30 7 C -1.292 -0.3283 -0.5453 0
M  V30 8 N 0.4446 -4.5514 -0.8696 0
M  V30 9 N 0.725 -4.8597 -2.1394 0
M  V30 10 C 1.3761 -3.5124 -4.0791 0
M  V30 11 C 2.2014 1.1501 0.5206 0
M  V30 12 C -2.1431 -0.0695 0.7047 0
M  V30 13 O 1.5121 -4.4319 -4.8778 0
M  V30 14 O 1.5794 -2.2493 -4.5203 0
M  V30 15 C 2.603 2.5633 0.9519 0
M  V30 16 C -3.6358 -0.2172 0.3981 0
M  V30 17 C 4.0657 2.6154 1.3926 0
M  V30 18 C -4.4871 0.0438 1.6406 0
M  V30 19 C 4.4682 4.0171 1.8224 0
M  V30 20 C -5.9703 -0.1029 1.3405 0
M  V30 21 H 0.4454 -0.9649 0.5977 0
M  V30 22 H 0.1315 1.513 0.8982 0
M  V30 23 H 0.5798 1.7742 -0.7771 0
M  V30 24 H -1.5921 -1.3019 -0.9525 0
M  V30 25 H -1.5366 0.4217 -1.3089 0
M  V30 26 H 0.1961 -5.277 -0.2003 0
M  V30 27 H 2.8596 0.8285 -0.2934 0
M  V30 28 H 2.3538 0.4563 1.3562 0
M  V30 29 H -1.9589 0.9392 1.0887 0
M  V30 30 H -1.8605 -0.7766 1.4938 0
M  V30 31 H 1.814 -2.3813 -5.4618 0
M  V30 32 H 1.9598 2.8934 1.7768 0
M  V30 33 H 2.4446 3.2598 0.1196 0
M  V30 34 H -3.8363 -1.2279 0.0224 0
M  V30 35 H -3.9187 0.4849 -0.3955 0
M  V30 36 H 4.2283 1.9229 2.2266 0
M  V30 37 H 4.7142 2.2915 0.5705 0
M  V30 38 H -4.2101 -0.6576 2.436 0
M  V30 39 H -4.2952 1.0549 2.0182 0
M  V30 40 H 5.5175 4.0315 2.1333 0
M  V30 41 H 4.3477 4.7294 1.0001 0
M  V30 42 H 3.8594 4.359 2.6656 0
M  V30 43 H -6.5603 0.088 2.2424 0
M  V30 44 H -6.2871 0.6078 0.5706 0
M  V30 45 H -6.2017 -1.1141 0.9911 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 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 10 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 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 8 9
M  V30 21 1 3 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 12 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 19 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04374

>  <SMILES>
CCCCCC(CCCCC)SC1=C(N=NN1)C(O)=O

>  <SYNONYMS>


$$$$
DB04376
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 3.2958 -3.1348 -2.089 0
M  V30 2 C 2.4569 -2.2457 -2.155 0
M  V30 3 C 1.6487 -1.9715 -3.3593 0
M  V30 4 C 2.0196 -1.3787 -0.9844 0 CFG=2
M  V30 5 C 0.8919 -0.9089 -3.062 0
M  V30 6 C 1.7507 -2.765 -4.601 0
M  V30 7 O 1.2603 -2.2748 -0.1464 0
M  V30 8 C 1.1575 -0.3135 -1.698 0 CFG=1
M  V30 9 C 3.2002 -0.7595 -0.2119 0
M  V30 10 C -0.045 0.2113 -0.8467 0 CFG=2
M  V30 11 C 2.9705 0.5836 0.4915 0
M  V30 12 O -0.3625 1.4933 -1.4353 0
M  V30 13 C 0.4312 0.4311 0.6423 0 CFG=1
M  V30 14 C -1.3175 -0.7228 -0.9135 0 CFG=1
M  V30 15 C 1.7684 1.1194 0.806 0
M  V30 16 C 4.2366 1.3402 0.8066 0
M  V30 17 C -0.6894 1.0468 1.4508 0 CFG=1
M  V30 18 C -2.0568 -0.909 0.4467 0 CFG=2
M  V30 19 C -2.3297 -0.3295 -2.0036 0
M  V30 20 O 4.8711 1.6827 -0.4146 0
M  V30 21 C -2.0134 0.3182 1.3593 0 CFG=1
M  V30 22 C -1.2685 0.4426 2.7198 0
M  V30 23 O -1.5712 -2.0827 1.1055 0
M  V30 24 O -3.26 1.0685 1.3494 0
M  V30 25 C -0.6482 -0.7482 3.4114 0
M  V30 26 C -1.8163 1.431 3.7363 0
M  V30 27 C -3.4124 2.1262 0.508 0
M  V30 28 O -2.5681 2.5412 -0.2742 0
M  V30 29 C -4.7753 2.7222 0.6782 0
M  V30 30 H 0.2266 -0.4325 -3.7711 0
M  V30 31 H 1.0749 -2.3843 -5.3736 0
M  V30 32 H 2.77 -2.7295 -4.9978 0
M  V30 33 H 1.4894 -3.8107 -4.4107 0
M  V30 34 H 1.8647 -3.0169 0.0614 0
M  V30 35 H 1.7887 0.5565 -1.9436 0
M  V30 36 H 4.0217 -0.6215 -0.9272 0
M  V30 37 H 3.5648 -1.4702 0.541 0
M  V30 38 H -1.1132 1.9003 -0.952 0
M  V30 39 H 0.6024 -0.5456 1.0852 0
M  V30 40 H -0.9741 -1.724 -1.2049 0
M  V30 41 H 1.7356 2.1055 1.2668 0
M  V30 42 H 4.0393 2.2618 1.3646 0
M  V30 43 H 4.9142 0.7183 1.4006 0
M  V30 44 H -0.6935 2.128 1.3608 0
M  V30 45 H -3.1116 -1.1365 0.2523 0
M  V30 46 H -3.0785 -1.1209 -2.1244 0
M  V30 47 H -1.8525 -0.1918 -2.9761 0
M  V30 48 H -2.8691 0.5873 -1.7637 0
M  V30 49 H 5.6348 2.2384 -0.1869 0
M  V30 50 H -0.6577 -2.2548 0.804 0
M  V30 51 H -0.003 -0.4117 4.2313 0
M  V30 52 H -1.4352 -1.3741 3.8459 0
M  V30 53 H -0.0238 -1.3827 2.7843 0
M  V30 54 H -2.6517 0.9832 4.2846 0
M  V30 55 H -2.1708 2.3584 3.2742 0
M  V30 56 H -1.0391 1.7084 4.4566 0
M  V30 57 H -5.5381 1.9773 0.4381 0
M  V30 58 H -4.8969 3.0821 1.703 0
M  V30 59 H -4.8884 3.5691 -0.0046 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 8 10
M  V30 10 1 9 11
M  V30 11 1 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 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 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 5 8
M  V30 30 1 13 15
M  V30 31 1 18 21
M  V30 32 1 21 22
M  V30 33 1 5 30
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 8 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 14 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 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 23 50
M  V30 54 1 25 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 26 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=(8 4 8 10 13 14 17 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04376

>  <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(OC(C)=O)C2(C)C

>  <SYNONYMS>


$$$$
DB04377
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 2.5604 -0.8529 -0.9304 0
M  V30 2 C 2.3193 -0.0497 -0.0431 0
M  V30 3 O 3.2945 0.7105 0.4859 0
M  V30 4 C 0.9817 0.1839 0.6027 0
M  V30 5 C -0.1936 -0.0088 -0.3747 0
M  V30 6 O -0.2496 -1.3686 -0.8201 0
M  V30 7 C -1.5497 0.3252 0.2757 0
M  V30 8 C -0.046 0.8843 -1.6194 0
M  V30 9 C -1.8624 -0.491 1.4999 0
M  V30 10 O -1.2493 -0.4768 2.5549 0
M  V30 11 O -2.965 -1.2512 1.3626 0
M  V30 12 H 4.109 0.4353 0.0149 0
M  V30 13 H 0.9341 -0.5311 1.4298 0
M  V30 14 H 0.9582 1.2011 1.0107 0
M  V30 15 H 0.6103 -1.5852 -1.2367 0
M  V30 16 H -1.6037 1.3815 0.5656 0
M  V30 17 H -2.3566 0.1563 -0.4497 0
M  V30 18 H 0.0288 1.9422 -1.3468 0
M  V30 19 H -0.9057 0.7607 -2.2887 0
M  V30 20 H 0.8313 0.6156 -2.2162 0
M  V30 21 H -3.0325 -1.7353 2.2112 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 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 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 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04377

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

>  <SYNONYMS>
3-hydroxy-3-methylglutaric acid; Dicrotalic acid; meglutol

$$$$
DB04378
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6292 0.7079 -3.8589 0
M  V30 2 C 0.5576 0.9215 -3.6307 0
M  V30 3 N 1.3742 -0.0019 -3.0202 0
M  V30 4 C 1.165 2.2424 -3.9419 0
M  V30 5 C 0.9478 -1.3658 -2.72 0 CFG=2
M  V30 6 C 2.5217 2.3775 -4.2537 0
M  V30 7 C 0.341 3.3715 -3.9512 0
M  V30 8 C 0.4363 -1.4911 -1.2669 0
M  V30 9 C 2.1339 -2.3298 -2.9434 0
M  V30 10 C 3.0485 3.641 -4.5443 0
M  V30 11 C 0.878 4.6297 -4.2414 0
M  V30 12 C -1.0601 -1.164 -1.0914 0 CFG=2
M  V30 13 C 2.7317 -2.3155 -4.3669 0
M  V30 14 C 2.2372 4.7783 -4.5249 0
M  V30 15 O -1.2996 0.2363 -1.2418 0
M  V30 16 C -1.5858 -1.6135 0.3016 0 CFG=1
M  V30 17 C 1.71 -2.7056 -5.4355 0
M  V30 18 C 3.9327 -3.2632 -4.4302 0
M  V30 19 N 2.7577 6.0186 -4.8405 0
M  V30 20 N -0.885 -0.9053 1.3713 0
M  V30 21 C -3.111 -1.3744 0.4115 0
M  V30 22 C 0.0366 -1.4893 2.2038 0
M  V30 23 C -3.7772 -1.7937 1.709 0
M  V30 24 O 0.3878 -2.6632 2.1034 0
M  V30 25 C 0.592 -0.5658 3.2877 0
M  V30 26 C -3.3777 -2.9244 2.4342 0
M  V30 27 C -4.8752 -1.054 2.1783 0
M  V30 28 O 0.1255 0.7767 3.1165 0
M  V30 29 C -4.0355 -3.2845 3.6132 0
M  V30 30 C -5.5335 -1.4158 3.3553 0
M  V30 31 C 0.0441 1.4144 4.3288 0
M  V30 32 C -5.1108 -2.5297 4.075 0
M  V30 33 C -1.1687 1.3783 5.0377 0
M  V30 34 C 1.147 2.1413 4.8038 0
M  V30 35 C -1.24 2.0207 6.2798 0
M  V30 36 C -2.3652 0.6417 4.5057 0
M  V30 37 C 1.0475 2.7711 6.0511 0
M  V30 38 C 2.4312 2.2223 4.031 0
M  V30 39 C -0.1371 2.7087 6.7851 0
M  V30 40 H 2.2804 0.293 -2.6808 0
M  V30 41 H 0.1361 -1.6414 -3.4021 0
M  V30 42 H 3.1763 1.513 -4.3059 0
M  V30 43 H -0.7202 3.2785 -3.7307 0
M  V30 44 H 1.0414 -0.8452 -0.6182 0
M  V30 45 H 0.5856 -2.5255 -0.9325 0
M  V30 46 H 2.9305 -2.0821 -2.2284 0
M  V30 47 H 1.8106 -3.3524 -2.7072 0
M  V30 48 H 4.1024 3.7289 -4.7955 0
M  V30 49 H 0.2195 5.4945 -4.2448 0
M  V30 50 H -1.642 -1.6878 -1.8601 0
M  V30 51 H 3.0977 -1.307 -4.5948 0
M  V30 52 H -1.2569 0.4255 -2.2044 0
M  V30 53 H -1.3854 -2.6866 0.3989 0
M  V30 54 H 0.9079 -1.9652 -5.5096 0
M  V30 55 H 1.2586 -3.6791 -5.2167 0
M  V30 56 H 2.1835 -2.7669 -6.4214 0
M  V30 57 H 4.6943 -2.9757 -3.6976 0
M  V30 58 H 3.6353 -4.2969 -4.2234 0
M  V30 59 H 4.398 -3.2363 -5.4212 0
M  V30 60 H 2.1817 6.8467 -4.7732 0
M  V30 61 H 3.7496 6.1385 -4.9905 0
M  V30 62 H -1.0419 0.0953 1.4633 0
M  V30 63 H -3.6188 -1.9071 -0.4026 0
M  V30 64 H -3.3073 -0.3043 0.2617 0
M  V30 65 H 0.2986 -0.9937 4.255 0
M  V30 66 H 1.6838 -0.5739 3.2007 0
M  V30 67 H -2.5456 -3.5402 2.1016 0
M  V30 68 H -5.2242 -0.1828 1.6274 0
M  V30 69 H -3.7062 -4.1587 4.1689 0
M  V30 70 H -6.3775 -0.8286 3.7071 0
M  V30 71 H -5.6217 -2.8134 4.9909 0
M  V30 72 H -2.1588 1.9926 6.8614 0
M  V30 73 H -3.2733 0.9032 5.0593 0
M  V30 74 H -2.2127 -0.4379 4.5928 0
M  V30 75 H -2.5411 0.9026 3.4573 0
M  V30 76 H 1.8927 3.3221 6.4576 0
M  V30 77 H 3.0188 3.0958 4.3337 0
M  V30 78 H 2.2383 2.3249 2.9583 0
M  V30 79 H 3.032 1.3247 4.2055 0
M  V30 80 H -0.2038 3.2049 7.7502 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 9 13
M  V30 13 2 10 14
M  V30 14 1 12 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 16 20
M  V30 20 1 16 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 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 2 29 32
M  V30 32 2 31 33
M  V30 33 1 31 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 2 35 39
M  V30 39 1 11 14
M  V30 40 1 30 32
M  V30 41 1 37 39
M  V30 42 1 3 40
M  V30 43 1 5 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 8 44
M  V30 47 1 8 45
M  V30 48 1 9 46
M  V30 49 1 9 47
M  V30 50 1 10 48
M  V30 51 1 11 49
M  V30 52 1 12 50
M  V30 53 1 13 51
M  V30 54 1 15 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 18 57
M  V30 60 1 18 58
M  V30 61 1 18 59
M  V30 62 1 19 60
M  V30 63 1 19 61
M  V30 64 1 20 62
M  V30 65 1 21 63
M  V30 66 1 21 64
M  V30 67 1 25 65
M  V30 68 1 25 66
M  V30 69 1 26 67
M  V30 70 1 27 68
M  V30 71 1 29 69
M  V30 72 1 30 70
M  V30 73 1 32 71
M  V30 74 1 35 72
M  V30 75 1 36 73
M  V30 76 1 36 74
M  V30 77 1 36 75
M  V30 78 1 37 76
M  V30 79 1 38 77
M  V30 80 1 38 78
M  V30 81 1 38 79
M  V30 82 1 39 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 12 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04378

>  <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=C(N)C=C1

>  <SYNONYMS>


$$$$
DB04379
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 1.7942 -0.7797 3.5909 0
M  V30 2 C 0.8414 -0.3715 2.9396 0
M  V30 3 N 0.864 0.0134 1.6134 0
M  V30 4 C -0.3516 0.5285 0.9646 0 CFG=2
M  V30 5 C 2.1185 -0.0221 0.8765 0
M  V30 6 C -0.5921 -0.102 -0.3994 0
M  V30 7 C -0.3618 2.0627 0.9958 0
M  V30 8 C -0.3875 0.5815 -1.6078 0
M  V30 9 C -1.0165 -1.4423 -0.4583 0
M  V30 10 C -0.614 -0.0504 -2.8336 0
M  V30 11 C -1.2417 -2.0724 -1.6835 0
M  V30 12 C -1.0424 -1.3749 -2.8712 0
M  V30 13 H -0.1583 -0.2808 3.3956 0
M  V30 14 H -1.2075 0.2308 1.5873 0
M  V30 15 H 2.3169 0.964 0.4486 0
M  V30 16 H 2.9556 -0.2947 1.525 0
M  V30 17 H 2.0485 -0.7648 0.0773 0
M  V30 18 H -1.2842 2.4602 0.5585 0
M  V30 19 H -0.2964 2.4253 2.0281 0
M  V30 20 H 0.4857 2.4926 0.4518 0
M  V30 21 H -0.0438 1.6125 -1.62 0
M  V30 22 H -1.1666 -2.0083 0.4593 0
M  V30 23 H -0.4521 0.4926 -3.7615 0
M  V30 24 H -1.5683 -3.1088 -1.7092 0
M  V30 25 H -1.2156 -1.8646 -3.8259 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 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 2 10 12
M  V30 12 1 11 12
M  V30 13 1 2 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 7 18
M  V30 19 1 7 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04379

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

>  <SYNONYMS>


$$$$
DB04381
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 O 2.724 -1.4369 0.1511 0
M  V30 2 C 1.9506 -0.5127 0.3687 0
M  V30 3 C 0.5536 -0.5527 -0.1076 0
M  V30 4 C -0.2818 0.4661 0.1377 0
M  V30 5 C -1.7059 0.4885 -0.3157 0
M  V30 6 H 2.2531 0.389 0.9262 0
M  V30 7 H 0.261 -1.4413 -0.6551 0
M  V30 8 H 0.0549 1.3395 0.692 0
M  V30 9 H -1.9796 -0.4173 -0.8658 0
M  V30 10 H -1.8749 1.3494 -0.9697 0
M  V30 11 H -2.3708 0.577 0.5489 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 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 5 10
M  V30 10 1 5 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04381

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

>  <SYNONYMS>
(E)-crotonaldehyde; 1-formylpropene; 2-Butenal; Aldehyde crotonique; crotonal; crotonic aldehyde; crotylaldehyde; methylpropenal; propylene aldehyde; trans-2-butenal; trans-2-butenaldehyde; trans-but-2-enal; trans-crotonaldehyde; β-methylacrolein

$$$$
DB04382
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 -0.3141 -0.2356 -1.257 0
M  V30 2 C -0.0902 -1.5784 -0.8467 0 CFG=2
M  V30 3 C -0.7247 0.6293 -0.1768 0 CFG=1
M  V30 4 O -1.3081 -2.1526 -0.4079 0
M  V30 5 C 0.9597 -1.6751 0.2502 0
M  V30 6 C 0.3117 0.6529 0.9576 0 CFG=1
M  V30 7 C -0.9486 2.0167 -0.7841 0
M  V30 8 C 0.5892 -0.7803 1.4277 0 CFG=2
M  V30 9 O 1.5701 1.2122 0.5335 0
M  V30 10 O -1.9916 1.9552 -1.7573 0
M  V30 11 O 1.6698 -0.7694 2.367 0
M  V30 12 H 0.2553 -2.1431 -1.7193 0
M  V30 13 H -1.6871 0.2598 0.1998 0
M  V30 14 H -1.8017 -2.3674 -1.2174 0
M  V30 15 H 1.9385 -1.3744 -0.1438 0
M  V30 16 H 1.0649 -2.7088 0.6003 0
M  V30 17 H -0.035 1.2603 1.8014 0
M  V30 18 H -1.2402 2.7428 -0.0196 0
M  V30 19 H -0.0533 2.3807 -1.2981 0
M  V30 20 H -0.2909 -1.1828 1.9416 0
M  V30 21 H 1.458 2.1753 0.451 0
M  V30 22 H -1.7583 1.2054 -2.3384 0
M  V30 23 H 2.3434 -0.1798 1.9713 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 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 6 8
M  V30 12 1 2 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 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 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04382

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

>  <SYNONYMS>
2-Deoxy-alpha-D-lyxo-hexopyranose; 2-deoxy-beta-D-galactose; 2-Deoxy-α-D-lyxo-hexopyranose

$$$$
DB04383
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 -1.9725 1.3652 -1.6688 0
M  V30 2 C -1.3356 0.2036 -1.129 0
M  V30 3 C -0.1958 0.6295 -0.1754 0 CFG=1
M  V30 4 N -0.7099 1.6392 0.7729 0
M  V30 5 C 0.4395 -0.5628 0.5822 0
M  V30 6 C 1.5857 -0.1065 1.4957 0
M  V30 7 C 0.9683 -1.6369 -0.3748 0
M  V30 8 H -2.652 1.0509 -2.2897 0
M  V30 9 H -0.9465 -0.3805 -1.9679 0
M  V30 10 H -2.0929 -0.3851 -0.6003 0
M  V30 11 H 0.5746 1.1324 -0.7735 0
M  V30 12 H -1.4539 1.2237 1.3319 0
M  V30 13 H -1.1887 2.3441 0.2004 0
M  V30 14 H -0.3258 -1.031 1.216 0
M  V30 15 H 2.3713 0.3974 0.9223 0
M  V30 16 H 1.2329 0.5823 2.2698 0
M  V30 17 H 2.0384 -0.9625 2.008 0
M  V30 18 H 1.4766 -2.435 0.1772 0
M  V30 19 H 0.1552 -2.1062 -0.9368 0
M  V30 20 H 1.6817 -1.2136 -1.09 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 1 8
M  V30 8 1 2 9
M  V30 9 1 2 10
M  V30 10 1 3 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 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 7 20
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>
DB04383

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

>  <SYNONYMS>
(2S)-2-amino-3-methylbutan-1-ol; (S)-(+)-2-Amino-3-methyl-1-butanol

$$$$
DB04385
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 -1.0295 -2.3771 1.1088 0
M  V30 2 C 0.0692 -1.8244 1.0802 0
M  V30 3 N 0.3978 -0.8029 0.1932 0
M  V30 4 C 1.1135 -2.2241 2.0571 0
M  V30 5 C 1.6355 -0.1847 0.2429 0
M  V30 6 C -0.6188 -0.4284 -0.794 0 CFG=2
M  V30 7 C 2.3053 -1.6105 2.0872 0
M  V30 8 C 2.5609 -0.5494 1.1389 0
M  V30 9 O -0.0886 0.5055 -1.7571 0
M  V30 10 C -1.8541 0.2366 -0.1543 0 CFG=2
M  V30 11 N 3.297 -1.9326 2.9648 0
M  V30 12 C -1.0737 1.5506 -1.9723 0 CFG=1
M  V30 13 O -2.8871 -0.6639 0.2523 0
M  V30 14 C -2.358 1.1072 -1.2883 0 CFG=1
M  V30 15 C -0.5007 2.8397 -1.378 0
M  V30 16 O -3.1389 0.3047 -2.1855 0
M  V30 17 O 0.706 3.1923 -2.0543 0
M  V30 18 H 0.8494 -3.0251 2.7341 0
M  V30 19 H 1.8442 0.6054 -0.4705 0
M  V30 20 H -0.9102 -1.34 -1.3315 0
M  V30 21 H 3.5244 -0.051 1.1543 0
M  V30 22 H -1.5653 0.8533 0.7047 0
M  V30 23 H 3.162 -2.6756 3.6397 0
M  V30 24 H 4.1863 -1.4496 2.9402 0
M  V30 25 H -1.1916 1.6547 -3.0563 0
M  V30 26 H -2.4455 -1.4135 0.7144 0
M  V30 27 H -2.9956 1.931 -0.955 0
M  V30 28 H -1.2041 3.6711 -1.4811 0
M  V30 29 H -0.2498 2.7176 -0.3197 0
M  V30 30 H -3.6861 -0.2659 -1.6044 0
M  V30 31 H 1.164 2.3532 -2.2538 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 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 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 12 14
M  V30 19 1 4 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 11 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=(4 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04385

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=CC(N)=CC2=O)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>


$$$$
DB04386
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 3.3739 -0.3209 0.7222 0
M  V30 2 C 2.538 -0.6466 1.5524 0
M  V30 3 O 2.894 -1.4888 2.5509 0
M  V30 4 C 1.0231 -0.2315 1.5892 0 CFG=1
M  V30 5 O 0.5921 0.6034 0.5149 0
M  V30 6 O 0.1426 -1.3465 1.7432 0
M  V30 7 C 0.8437 0.6228 2.849 0
M  V30 8 C 0.5384 -0.0807 -0.745 0 CFG=2
M  V30 9 C 0.0471 -2.1371 0.558 0
M  V30 10 C 0.0111 0.875 -1.8232 0 CFG=2
M  V30 11 C -0.4014 -1.2895 -0.632 0 CFG=1
M  V30 12 O 0.8306 2.0437 -1.9328 0
M  V30 13 C -1.4336 1.2687 -1.5249 0 CFG=1
M  V30 14 O -1.7615 -0.8817 -0.3863 0
M  V30 15 O -1.9281 2.0891 -2.597 0
M  V30 16 C -2.2704 -0.0106 -1.379 0 CFG=1
M  V30 17 O -3.5937 0.346 -1.0065 0
M  V30 18 H 3.8476 -1.6534 2.3977 0
M  V30 19 H 1.4862 1.51 2.822 0
M  V30 20 H 1.0663 0.0564 3.76 0
M  V30 21 H -0.1923 0.9729 2.9325 0
M  V30 22 H 1.5521 -0.3928 -1.0185 0
M  V30 23 H -0.6859 -2.9251 0.7595 0
M  V30 24 H 1.0119 -2.6179 0.3618 0
M  V30 25 H 0.0598 0.3827 -2.8028 0
M  V30 26 H -0.3848 -1.8928 -1.5474 0
M  V30 27 H 0.2955 2.6929 -2.431 0
M  V30 28 H -1.4883 1.8805 -0.6165 0
M  V30 29 H -2.8944 2.1487 -2.4541 0
M  V30 30 H -2.3442 -0.5394 -2.3363 0
M  V30 31 H -3.5444 0.4338 -0.0373 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 9 11
M  V30 18 1 14 16
M  V30 19 1 3 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 7 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 11 26
M  V30 28 1 12 27
M  V30 29 1 13 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=(6 4 8 10 11 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04386

>  <SMILES>
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O

>  <SYNONYMS>


$$$$
DB04387
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 0.3882 3.1097 3.2653 0
M  V30 2 C 1.108 2.3453 2.2974 0
M  V30 3 C 0.1199 1.5144 1.4505 0 CFG=1
M  V30 4 N -0.9036 2.3932 0.8595 0
M  V30 5 C 0.8723 0.7252 0.3661 0
M  V30 6 C -0.0062 -0.168 -0.5376 0
M  V30 7 C 0.8688 -0.8114 -1.629 0
M  V30 8 C -0.7525 -1.252 0.2574 0
M  V30 9 C 0.0643 -1.7384 -2.536 0
M  V30 10 C -1.5468 -2.1861 -0.6541 0
M  V30 11 C -0.6689 -2.8071 -1.734 0
M  V30 12 H 1.0491 3.5814 3.8008 0
M  V30 13 H 1.8049 1.6871 2.8265 0
M  V30 14 H 1.6808 3.0387 1.6719 0
M  V30 15 H -0.3989 0.8261 2.1266 0
M  V30 16 H -0.4514 3.0801 0.258 0
M  V30 17 H -1.2878 2.9447 1.6342 0
M  V30 18 H 1.6324 0.0992 0.8527 0
M  V30 19 H 1.4224 1.4321 -0.2702 0
M  V30 20 H -0.7508 0.463 -1.0407 0
M  V30 21 H 1.3365 -0.0302 -2.2402 0
M  V30 22 H 1.6838 -1.3813 -1.1644 0
M  V30 23 H -0.0364 -1.8416 0.8436 0
M  V30 24 H -1.448 -0.7946 0.9693 0
M  V30 25 H 0.7332 -2.2159 -3.2608 0
M  V30 26 H -0.6607 -1.1488 -3.1103 0
M  V30 27 H -2.009 -2.9787 -0.0547 0
M  V30 28 H -2.3636 -1.6256 -1.1254 0
M  V30 29 H 0.0608 -3.4814 -1.2693 0
M  V30 30 H -1.2844 -3.4158 -2.4057 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 6 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 10 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 5 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 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 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>
DB04387

>  <SMILES>
N[C@H](CO)CC1CCCCC1

>  <SYNONYMS>


$$$$
DB04388
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 O -0.465 -2.4822 -1.6284 0
M  V30 2 C -1.0819 -1.3678 -1.6145 0
M  V30 3 O -1.8954 -0.8339 -2.3988 0 CHG=-1
M  V30 4 C -0.732 -0.5842 -0.3139 0 CFG=1
M  V30 5 N -0.0072 -1.5119 0.6328 0 CHG=1
M  V30 6 C 0.1728 0.5927 -0.6985 0
M  V30 7 C 0.2185 1.7208 0.3351 0
M  V30 8 C 1.0162 1.3985 1.5741 0
M  V30 9 O 1.3579 0.2577 1.8826 0
M  V30 10 H -1.6444 -0.2593 0.1959 0
M  V30 11 H 0.4034 -2.2129 -0.0253 0
M  V30 12 H 0.7323 -1.0737 1.2037 0
M  V30 13 H -0.6592 -2.0537 1.2002 0
M  V30 14 H 1.1897 0.2353 -0.9079 0
M  V30 15 H -0.1899 1.037 -1.6345 0
M  V30 16 H 0.6996 2.5935 -0.1218 0
M  V30 17 H -0.7891 2.0196 0.6416 0
M  V30 18 H 1.2423 2.2562 2.2315 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 2 8 9
M  V30 9 1 4 10
M  V30 10 1 5 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 8 18
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>
DB04388

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

>  <SYNONYMS>


$$$$
DB04392
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 O -2.4576 -1.0644 2.6216 0
M  V30 2 C -2.416 -1.3039 1.4182 0
M  V30 3 O -3.3469 -2.1643 0.8569 0
M  V30 4 C -1.4543 -0.6283 0.464 0 CFG=2
M  V30 5 C -3.2497 -2.634 -0.4575 0
M  V30 6 C -1.1357 -1.4329 -0.7738 0
M  V30 7 C -0.1515 -0.246 1.2149 0
M  V30 8 C -2.1742 -2.3372 -1.2747 0
M  V30 9 C -4.2725 -3.471 -0.9016 0
M  V30 10 O -0.0996 -1.2965 -1.4186 0
M  V30 11 C 0.6824 0.8861 0.5616 0 CFG=1
M  V30 12 C -2.0993 -2.8873 -2.5579 0
M  V30 13 C -4.2069 -4.0146 -2.1849 0
M  V30 14 C 0.0285 2.233 0.7713 0
M  V30 15 C 2.1096 0.8259 1.0589 0
M  V30 16 C -3.1196 -3.7256 -3.0119 0
M  V30 17 O -1.1817 2.3781 0.9198 0
M  V30 18 O 0.8536 3.3431 0.679 0
M  V30 19 O 2.6437 -0.1877 1.4983 0
M  V30 20 C 2.9078 2.0459 0.9099 0
M  V30 21 C 2.2506 3.244 0.6887 0
M  V30 22 C 4.3031 2.0152 0.9801 0
M  V30 23 C 2.9668 4.4284 0.5227 0
M  V30 24 C 5.0287 3.1963 0.8123 0
M  V30 25 C 4.3608 4.4011 0.5809 0
M  V30 26 H -1.9743 0.2699 0.114 0
M  V30 27 H 0.4516 -1.1587 1.3114 0
M  V30 28 H -0.3765 0.0639 2.244 0
M  V30 29 H -5.1111 -3.7074 -0.2512 0
M  V30 30 H 0.7385 0.7414 -0.5223 0
M  V30 31 H -1.2544 -2.6639 -3.2064 0
M  V30 32 H -4.9995 -4.6703 -2.5386 0
M  V30 33 H -3.0662 -4.1544 -4.0102 0
M  V30 34 H 4.8258 1.0776 1.1596 0
M  V30 35 H 2.446 5.3685 0.3596 0
M  V30 36 H 6.1152 3.1774 0.8635 0
M  V30 37 H 4.9283 5.3205 0.4543 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 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 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 2 23 25
M  V30 25 1 6 8
M  V30 26 1 13 16
M  V30 27 2 20 21
M  V30 28 1 24 25
M  V30 29 1 4 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 9 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 16 33
M  V30 37 1 22 34
M  V30 38 1 23 35
M  V30 39 1 24 36
M  V30 40 1 25 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04392

>  <SMILES>
[H][C@@]1(C[C@@]2([H])C(=O)OC3=C(C=CC=C3)C2=O)C(=O)OC2=CC=CC=C2C1=O

>  <SYNONYMS>


$$$$
DB04393
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 Cl -2.469 -1.5632 -4.365 0
M  V30 2 C -1.5342 -0.7445 -3.1737 0
M  V30 3 C -2.1594 -0.2494 -2.0278 0
M  V30 4 C -0.1629 -0.5766 -3.3698 0
M  V30 5 C -1.3971 0.4129 -1.0672 0
M  V30 6 C 0.597 0.0862 -2.4054 0
M  V30 7 O -1.9959 0.9338 0.0452 0
M  V30 8 C -0.0167 0.5606 -1.244 0
M  V30 9 O 0.7747 1.2333 -0.3433 0
M  V30 10 C 0.9395 0.6633 0.9006 0
M  V30 11 C 1.0838 1.5529 1.9684 0
M  V30 12 C 1.0283 -0.7143 1.1231 0
M  V30 13 C 1.2857 1.0691 3.2625 0
M  V30 14 C 1.2306 -1.1986 2.4183 0
M  V30 15 C 1.3552 -0.3053 3.4818 0
M  V30 16 Cl 1.6043 -0.9048 5.0753 0
M  V30 17 H -3.2295 -0.3778 -1.9012 0
M  V30 18 H 0.3164 -0.9536 -4.2693 0
M  V30 19 H 1.664 0.2296 -2.5532 0
M  V30 20 H -2.9483 0.7484 0.0194 0
M  V30 21 H 1.0276 2.6238 1.7911 0
M  V30 22 H 0.9483 -1.4204 0.3024 0
M  V30 23 H 1.3871 1.7666 4.0891 0
M  V30 24 H 1.2934 -2.2697 2.5888 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 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 15 16
M  V30 16 1 6 8
M  V30 17 1 14 15
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 7 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04393

>  <SMILES>
OC1=C(OC2=CC=C(Cl)C=C2)C=CC(Cl)=C1

>  <SYNONYMS>
5-chloro-2-(p-chlorophenoxy)phenol; Hydroxydichlorodiphenyl ether

$$$$
DB04394
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 -3.2751 2.5375 -0.8998 0
M  V30 2 O -3.9743 2.9506 0.2938 0
M  V30 3 O -2.8235 3.4729 -1.9016 0
M  V30 4 N -4.2862 1.4514 -1.6779 0
M  V30 5 C -1.9135 1.5023 -0.4443 0
M  V30 6 C -0.978 1.1416 -1.4163 0
M  V30 7 C -1.759 1.0923 0.8824 0
M  V30 8 C 0.1104 0.3363 -1.0469 0
M  V30 9 C -0.671 0.2885 1.2388 0
M  V30 10 N 1.1068 0.0484 -2.0736 0 CHG=1
M  V30 11 C 0.2718 -0.1084 0.2786 0
M  V30 12 O 2.3028 0.1545 -1.7617 0
M  V30 13 O 0.6884 -0.2106 -3.2113 0 CHG=-1
M  V30 14 N 1.3063 -0.9678 0.6872 0
M  V30 15 C 1.5289 -2.2335 0.1487 0
M  V30 16 C 2.2282 -0.6529 1.7447 0
M  V30 17 O 0.8647 -2.7921 -0.709 0
M  V30 18 C 2.7156 -2.8263 0.8678 0
M  V30 19 C 3.3828 -1.6041 1.489 0
M  V30 20 H -4.4038 1.7151 -2.6573 0
M  V30 21 H -5.1675 1.3635 -1.1701 0
M  V30 22 H -1.0909 1.4905 -2.4418 0
M  V30 23 H -2.4828 1.3825 1.6425 0
M  V30 24 H -0.5843 -0.0471 2.2703 0
M  V30 25 H 1.7496 -0.8634 2.7074 0
M  V30 26 H 2.54 0.3951 1.7022 0
M  V30 27 H 2.3546 -3.5196 1.6337 0
M  V30 28 H 3.3795 -3.3435 0.1714 0
M  V30 29 H 4.0762 -1.1593 0.764 0
M  V30 30 H 3.9481 -1.8403 2.3947 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 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 11 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 1 16 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 28 1 18 27
M  V30 29 1 18 28
M  V30 30 1 19 29
M  V30 31 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04394

>  <SMILES>
NS(=O)(=O)C1=CC=C(N2CCCC2=O)C(=C1)[N+]([O-])=O

>  <SYNONYMS>


$$$$
DB04395
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 P -3.0653 -0.5793 1.8217 0 CFG=1
M  V30 2 O -3.3896 -1.4252 3.0094 0
M  V30 3 O -3.2509 0.9886 2.0263 0
M  V30 4 O -1.5521 -0.7274 1.3065 0
M  V30 5 O -3.9245 -0.9217 0.5136 0
M  V30 6 P -2.8906 2.0173 0.8651 0 CFG=2
M  V30 7 C -1.0875 -2.0448 1.0401 0
M  V30 8 O -3.1234 1.4193 -0.4876 0
M  V30 9 O -1.3108 2.1735 1.1125 0
M  V30 10 N -3.4675 3.4565 1.2646 0
M  V30 11 C 0.3578 -1.9538 0.5689 0 CFG=2
M  V30 12 P -5.0258 3.5434 0.9352 0
M  V30 13 O 0.4121 -1.2491 -0.6912 0
M  V30 14 C 0.9958 -3.308 0.3036 0 CFG=2
M  V30 15 O -5.8108 4.618 1.6074 0
M  V30 16 O -5.1986 3.6578 -0.6436 0
M  V30 17 O -5.7153 2.1331 1.2106 0
M  V30 18 C 1.5149 -1.8054 -1.4461 0 CFG=2
M  V30 19 O 1.4726 -3.9716 1.4646 0
M  V30 20 C 2.1515 -2.9122 -0.6016 0 CFG=2
M  V30 21 N 2.4206 -0.7366 -1.8111 0
M  V30 22 O 2.5871 -4.023 -1.3847 0
M  V30 23 C 3.0768 0.1168 -0.9661 0
M  V30 24 C 2.7786 -0.4056 -3.0922 0
M  V30 25 N 3.0338 0.1488 0.3769 0
M  V30 26 C 3.8115 0.9459 -1.7994 0
M  V30 27 N 3.6178 0.608 -3.1243 0
M  V30 28 C 3.8177 1.1356 0.8581 0
M  V30 29 C 4.5923 1.9351 -1.178 0
M  V30 30 N 4.5801 2.0136 0.1722 0
M  V30 31 N 5.3711 2.8274 -1.878 0
M  V30 32 H -3.7461 -0.2999 -0.2311 0
M  V30 33 H -1.72 -2.4858 0.2626 0
M  V30 34 H -1.1602 -2.6439 1.953 0
M  V30 35 H -0.8046 1.4143 0.7557 0
M  V30 36 H -3.2376 3.724 2.207 0
M  V30 37 H 0.9368 -1.3768 1.3006 0
M  V30 38 H 0.3179 -3.988 -0.2272 0
M  V30 39 H -6.0756 3.9902 -0.9048 0
M  V30 40 H -6.6888 2.1968 1.2371 0
M  V30 41 H 1.0959 -2.2133 -2.3739 0
M  V30 42 H 0.7085 -4.2621 1.9941 0
M  V30 43 H 3.0123 -2.5676 -0.0177 0
M  V30 44 H 2.9091 -4.6896 -0.7468 0
M  V30 45 H 2.4009 -0.9319 -3.9602 0
M  V30 46 H 3.841 1.2389 1.9394 0
M  V30 47 H 5.3829 2.7824 -2.8866 0
M  V30 48 H 5.8969 3.5124 -1.3603 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 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 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 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 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 18 20
M  V30 32 1 26 27
M  V30 33 1 29 30
M  V30 34 1 5 32
M  V30 35 1 7 33
M  V30 36 1 7 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 16 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 22 44
M  V30 47 1 24 45
M  V30 48 1 28 46
M  V30 49 1 31 47
M  V30 50 1 31 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 11 14 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04395

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

>  <SYNONYMS>


$$$$
DB04396
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 -0.7264 -1.2109 1.2917 0
M  V30 2 C 0.9717 -0.5513 1.1303 0 CFG=2
M  V30 3 C -1.4881 -0.3443 -0.1273 0 CFG=2
M  V30 4 O 1.544 -1.0416 -0.0877 0
M  V30 5 C 1.8208 -0.9483 2.3573 0 CFG=2
M  V30 6 O -1.4976 1.0627 0.1413 0
M  V30 7 C -2.9121 -0.8831 -0.3843 0 CFG=2
M  V30 8 C 2.8787 -0.5599 -0.3189 0 CFG=1
M  V30 9 O 1.3602 -0.3045 3.5572 0
M  V30 10 C 3.2817 -0.5223 2.1416 0 CFG=2
M  V30 11 C -2.0605 1.8388 -0.93 0 CFG=1
M  V30 12 O -2.8937 -2.2468 -0.8384 0
M  V30 13 C -3.5983 -0.0466 -1.4758 0 CFG=2
M  V30 14 C 3.8272 -1.0139 0.8 0 CFG=1
M  V30 15 C 3.3069 -1.079 -1.6931 0
M  V30 16 O 4.0803 -1.0502 3.2147 0
M  V30 17 C -3.5258 1.4516 -1.1768 0 CFG=1
M  V30 18 C -1.9034 3.3109 -0.5428 0
M  V30 19 O -4.9731 -0.4566 -1.5767 0
M  V30 20 O 3.9389 -2.4433 0.8927 0
M  V30 21 O 2.4259 -0.5633 -2.6907 0
M  V30 22 O -4.3673 1.6917 -0.0372 0
M  V30 23 O -0.5172 3.6182 -0.398 0
M  V30 24 H 0.8958 0.5416 1.083 0
M  V30 25 H -0.8634 -0.543 -1.0063 0
M  V30 26 H 1.779 -2.0314 2.529 0
M  V30 27 H -3.5149 -0.8503 0.5323 0
M  V30 28 H 2.8322 0.5363 -0.3584 0
M  V30 29 H 2.0288 -0.5143 4.2387 0
M  V30 30 H 3.3593 0.5698 2.2043 0
M  V30 31 H -1.4586 1.6476 -1.8281 0
M  V30 32 H -3.8157 -2.4493 -1.0923 0
M  V30 33 H -3.1375 -0.2611 -2.4475 0
M  V30 34 H 4.8401 -0.626 0.6447 0
M  V30 35 H 4.324 -0.7597 -1.938 0
M  V30 36 H 3.2521 -2.1706 -1.7502 0
M  V30 37 H 4.2379 -1.9878 2.9763 0
M  V30 38 H -3.9522 2.0195 -2.0112 0
M  V30 39 H -2.3206 3.9693 -1.3104 0
M  V30 40 H -2.3828 3.5325 0.4158 0
M  V30 41 H -5.4282 -0.0037 -0.8358 0
M  V30 42 H 4.3915 -2.7732 0.0967 0
M  V30 43 H 1.5307 -0.8345 -2.4085 0
M  V30 44 H -4.4325 2.6524 0.1058 0
M  V30 45 H -0.1801 2.9811 0.2614 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 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 10 14
M  V30 24 1 13 17
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 5 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 14 34
M  V30 36 1 15 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 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 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 7 8 10 11 13 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04396

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

>  <SYNONYMS>


$$$$
DB04398
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 1.8259 -1.0648 0.5322 0
M  V30 2 C 0.9668 -0.5943 -0.1997 0
M  V30 3 O 1.2372 -0.3291 -1.4911 0
M  V30 4 C -0.4821 -0.3308 0.2035 0 CFG=1
M  V30 5 O -0.6538 -0.4704 1.6148 0
M  V30 6 C -0.9335 1.0662 -0.1848 0
M  V30 7 H 2.1833 -0.5651 -1.5943 0
M  V30 8 H -1.1083 -1.0878 -0.2795 0
M  V30 9 H -0.0154 -1.1493 1.9081 0
M  V30 10 H -0.296 1.8251 0.2828 0
M  V30 11 H -0.9004 1.2158 -1.2683 0
M  V30 12 H -1.9559 1.2515 0.1613 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 3 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 6 12
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>
DB04398

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

>  <SYNONYMS>
(±)-2-hydroxypropanoic acid; 2-Hydroxypropanoic acid; 2-Hydroxypropionic acid; ácido láctico; Acidum lacticum; DL- lactic acid; DL-Lactic Acid; DL-Milchsäure; Lacticum acidum; Milchsäure; Milk acid; rac-lactic acid; α-hydroxypropanoic acid; α-hydroxypropionic acid

$$$$
DB04400
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 0.0 3.5438 0.3932 0
M  V30 2 C -0.1184 2.6854 1.2657 0
M  V30 3 N -0.4336 3.0193 2.5708 0
M  V30 4 C 0.0831 1.2132 0.9089 0
M  V30 5 C -0.5584 2.0706 3.4353 0
M  V30 6 N 0.3995 0.877 -0.4012 0
M  V30 7 C -0.0762 0.3147 1.9118 0
M  V30 8 N -0.3979 0.7562 3.1625 0
M  V30 9 N -0.8678 2.3465 4.7173 0
M  V30 10 C 0.5895 -0.3853 -0.666 0
M  V30 11 N 0.0873 -1.0274 1.6575 0
M  V30 12 C 0.8961 -0.7628 -2.1171 0 CFG=1
M  V30 13 C 0.4701 -1.5257 0.3483 0
M  V30 14 O 1.7433 -1.9035 -2.152 0
M  V30 15 C -0.4409 -1.0089 -2.8453 0 CFG=1
M  V30 16 O -1.1261 0.2239 -3.0914 0
M  V30 17 C -0.2503 -1.6926 -4.1942 0
M  V30 18 H -0.5096 0.0634 3.8818 0
M  V30 19 H -0.9929 1.6533 5.4359 0
M  V30 20 H -0.9976 3.3212 4.9618 0
M  V30 21 H -0.0381 -1.6884 2.4117 0
M  V30 22 H 1.4217 0.0764 -2.59 0
M  V30 23 H -0.2777 -2.2415 -0.0051 0
M  V30 24 H 1.4361 -2.0338 0.4241 0
M  V30 25 H 2.6582 -1.5778 -2.0632 0
M  V30 26 H -1.1028 -1.6335 -2.2347 0
M  V30 27 H -1.0266 0.8046 -2.3105 0
M  V30 28 H 0.1843 -2.6904 -4.0852 0
M  V30 29 H -1.2109 -1.7909 -4.7116 0
M  V30 30 H 0.3973 -1.0952 -4.8453 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 10 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 7 8
M  V30 18 1 11 13
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04400

>  <SMILES>
C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)=NC2=O

>  <SYNONYMS>
Dihydrobiopterin; L-erythro-q-Dihydrobiopterin; q-BH2; Quinonoid dihydrobiopterin

$$$$
DB04401
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 -2.0656 -0.6116 1.5297 0
M  V30 2 C -1.2397 -1.4678 1.232 0
M  V30 3 C -0.0091 -1.214 0.3797 0
M  V30 4 N 0.2081 0.2363 -0.1464 0 CHG=1
M  V30 5 C -0.9566 0.6701 -1.0321 0
M  V30 6 C 1.4898 0.2627 -0.9705 0
M  V30 7 C 0.3482 1.2171 1.0146 0
M  V30 8 H -1.3552 -2.508 1.5837 0
M  V30 9 H -0.0608 -1.8648 -0.4997 0
M  V30 10 H 0.8764 -1.4718 0.9704 0
M  V30 11 H -0.7086 1.6413 -1.4716 0
M  V30 12 H -1.0879 -0.0792 -1.8179 0
M  V30 13 H -1.8627 0.7626 -0.431 0
M  V30 14 H 1.378 -0.4349 -1.8056 0
M  V30 15 H 1.6461 1.2799 -1.342 0
M  V30 16 H 2.3209 -0.0397 -0.3266 0
M  V30 17 H 0.6151 2.1962 0.6047 0
M  V30 18 H -0.5993 1.2921 1.5506 0
M  V30 19 H 1.1399 0.8545 1.6766 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 4 6
M  V30 6 1 4 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 5 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 6 16
M  V30 16 1 7 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>
DB04401

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

>  <SYNONYMS>
Glycine betaine aldehyde

$$$$
DB04404
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 -0.9475 0.6316 -0.6316 0
M  V30 2 C -1.1371 -0.7173 -0.6962 0
M  V30 3 C 0.4511 0.8098 -0.7364 0 CFG=2
M  V30 4 N -0.1154 -1.4693 -0.9522 0
M  V30 5 N -2.4195 -1.1252 -0.4568 0
M  V30 6 C 0.9986 -0.5343 -1.1791 0 CFG=2
M  V30 7 C 1.0822 1.0979 0.6285 0 CFG=1
M  V30 8 C -2.7275 -2.5442 -0.4019 0
M  V30 9 C -3.4562 -0.2017 -0.0342 0
M  V30 10 C 2.1884 -0.8223 -0.2548 0 CFG=2
M  V30 11 C 2.4745 0.5136 0.4486 0 CFG=2
M  V30 12 C 1.0685 2.5829 0.9623 0
M  V30 13 O 3.3393 -1.2384 -0.9872 0
M  V30 14 O 3.1458 0.2839 1.6797 0
M  V30 15 O -0.2546 3.0288 1.2335 0
M  V30 16 H 0.6751 1.5901 -1.4729 0
M  V30 17 H 1.2755 -0.5423 -2.2389 0
M  V30 18 H 0.5374 0.5692 1.4234 0
M  V30 19 H -2.2029 -3.0958 -1.1895 0
M  V30 20 H -2.4334 -2.9563 0.5688 0
M  V30 21 H -3.7973 -2.7308 -0.5439 0
M  V30 22 H -3.5341 0.64 -0.7307 0
M  V30 23 H -3.233 0.1878 0.9645 0
M  V30 24 H -4.4411 -0.679 0.0047 0
M  V30 25 H 1.9566 -1.6145 0.4678 0
M  V30 26 H 3.1165 1.1505 -0.1726 0
M  V30 27 H 1.6689 2.7854 1.8546 0
M  V30 28 H 1.4745 3.187 0.1441 0
M  V30 29 H 4.0192 -1.4344 -0.3159 0
M  V30 30 H 3.2964 1.1411 2.1144 0
M  V30 31 H -0.8554 2.6423 0.5695 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 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 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 4 6
M  V30 16 1 10 11
M  V30 17 1 3 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 9 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 12 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04404

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

>  <SYNONYMS>


$$$$
DB04405
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 -2.3203 -4.2437 -2.6407 0
M  V30 2 C -3.0825 -3.7798 -3.4667 0
M  V30 3 N -3.6419 -2.532 -3.5237 0
M  V30 4 C -3.5847 -4.5123 -4.6277 0
M  V30 5 C -4.4621 -2.3898 -4.6099 0
M  V30 6 C -3.385 -1.4829 -2.557 0
M  V30 7 C -4.4269 -3.6646 -5.3249 0
M  V30 8 C -3.3356 -5.8041 -5.0477 0
M  V30 9 O -5.1146 -1.4253 -4.9605 0
M  V30 10 C -2.2131 -0.5984 -2.9978 0
M  V30 11 C -5.0684 -4.0601 -6.4822 0
M  V30 12 C -3.9735 -6.229 -6.2176 0
M  V30 13 C -1.8625 0.4741 -1.953 0 CFG=2
M  V30 14 C -4.8325 -5.3645 -6.9287 0
M  V30 15 C -2.9899 1.4429 -1.6914 0
M  V30 16 C -0.6284 1.2869 -2.3562 0
M  V30 17 O -3.2644 1.9201 -0.6022 0
M  V30 18 O -3.6545 1.8172 -2.7953 0
M  V30 19 C 0.6396 0.6447 -1.8348 0
M  V30 20 O 1.2507 -0.1696 -2.5256 0
M  V30 21 C 1.1483 0.9856 -0.4702 0
M  V30 22 C 0.4213 1.7571 0.441 0
M  V30 23 C 2.4044 0.4955 -0.0931 0
M  V30 24 C 0.9517 2.0379 1.7074 0
M  V30 25 C 2.9296 0.7804 1.1722 0
M  V30 26 C 2.2132 1.5578 2.0947 0
M  V30 27 C 2.7644 1.8581 3.4262 0
M  V30 28 C 2.0308 1.5927 4.5919 0
M  V30 29 C 4.0426 2.4209 3.5722 0
M  V30 30 C 2.5589 1.8808 5.8546 0
M  V30 31 C 4.5718 2.7107 4.8373 0
M  V30 32 C 3.83 2.4408 5.9852 0
M  V30 33 O 4.2237 2.6724 7.2737 0
M  V30 34 C 5.5195 3.2371 7.4653 0
M  V30 35 C 5.7433 3.3995 8.9582 0
M  V30 36 H -4.2969 -0.8858 -2.4506 0
M  V30 37 H -3.1582 -1.9468 -1.5904 0
M  V30 38 H -2.6716 -6.4574 -4.4909 0
M  V30 39 H -1.3349 -1.2337 -3.1704 0
M  V30 40 H -2.4485 -0.1357 -3.9648 0
M  V30 41 H -5.7258 -3.3842 -7.0193 0
M  V30 42 H -3.8054 -7.2395 -6.5863 0
M  V30 43 H -1.6818 -0.0437 -1.0013 0
M  V30 44 H -5.3165 -5.7191 -7.8372 0
M  V30 45 H -0.6728 2.3262 -2.0105 0
M  V30 46 H -0.5431 1.3614 -3.4481 0
M  V30 47 H -4.3414 2.4462 -2.488 0
M  V30 48 H -0.5634 2.1516 0.2092 0
M  V30 49 H 2.9851 -0.1167 -0.7813 0
M  V30 50 H 0.368 2.6492 2.3948 0
M  V30 51 H 3.904 0.374 1.4379 0
M  V30 52 H 1.0411 1.145 4.5289 0
M  V30 53 H 4.6394 2.6524 2.6918 0
M  V30 54 H 1.9729 1.6628 6.7443 0
M  V30 55 H 5.5632 3.1482 4.8852 0
M  V30 56 H 5.5806 4.2208 6.9856 0
M  V30 57 H 6.2891 2.5707 7.0588 0
M  V30 58 H 6.7276 3.8311 9.1603 0
M  V30 59 H 4.9763 4.048 9.3948 0
M  V30 60 H 5.6699 2.4323 9.4665 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 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 10 13
M  V30 13 2 11 14
M  V30 14 1 13 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 2 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 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 5 7
M  V30 36 1 12 14
M  V30 37 1 25 26
M  V30 38 1 31 32
M  V30 39 1 6 36
M  V30 40 1 6 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 13 43
M  V30 47 1 14 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 18 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 25 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 58 1 31 55
M  V30 59 1 34 56
M  V30 60 1 34 57
M  V30 61 1 35 58
M  V30 62 1 35 59
M  V30 63 1 35 60
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>
DB04405

>  <SMILES>
[H][C@](CCN1C(=O)C2=CC=CC=C2C1=O)(CC(=O)C1=CC=C(C=C1)C1=CC=C(OCC)C=C1)C(O)=O

>  <SYNONYMS>


$$$$
DB04406
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 P -2.206 -0.0816 -0.8166 0
M  V30 2 O -3.3068 0.3444 -1.7287 0
M  V30 3 O -2.2171 0.7275 0.5654 0
M  V30 4 O -2.4616 -1.5718 -0.2751 0
M  V30 5 C -0.5344 -0.0803 -1.4438 0
M  V30 6 C 0.5659 -0.3463 -0.4455 0
M  V30 7 C 1.0745 0.6198 0.4336 0
M  V30 8 C 1.0727 -1.6506 -0.3312 0
M  V30 9 N 2.0394 0.3411 1.3578 0
M  V30 10 C 0.6151 2.0538 0.4005 0
M  V30 11 C 2.0528 -1.9434 0.6101 0
M  V30 12 C 2.5005 -0.9227 1.4249 0
M  V30 13 O -0.0676 2.5863 -0.4575 0
M  V30 14 O 1.0496 2.7725 1.458 0
M  V30 15 H -3.1152 0.9638 0.8617 0
M  V30 16 H -3.4011 -1.7401 -0.076 0
M  V30 17 H -0.3334 0.8523 -1.9789 0
M  V30 18 H -0.4893 -0.8428 -2.2324 0
M  V30 19 H 0.696 -2.449 -0.9678 0
M  V30 20 H 2.4515 -2.947 0.7095 0
M  V30 21 H 3.2632 -1.0984 2.1784 0
M  V30 22 H 0.6896 3.6683 1.3076 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 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 10 14
M  V30 14 1 11 12
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 8 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04406

>  <SMILES>
OC(=O)C1=NC=CC=C1CP(O)(O)=O

>  <SYNONYMS>


$$$$
DB04407
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 S -2.0047 0.2404 -0.4808 0
M  V30 2 C -3.3143 1.2964 -0.8147 0
M  V30 3 C -1.0146 1.049 -1.6415 0
M  V30 4 N -3.0459 2.2214 -1.703 0
M  V30 5 N -4.5304 1.2256 -0.2361 0
M  V30 6 C 0.3611 0.5845 -1.8816 0
M  V30 7 C -1.7408 2.1147 -2.1632 0
M  V30 8 C -4.9114 0.2469 0.7451 0
M  V30 9 N 0.9444 -0.0626 -0.85 0
M  V30 10 C 1.0303 0.8272 -3.0596 0
M  V30 11 C -1.294 3.1558 -3.1276 0
M  V30 12 C 2.2066 -0.4846 -0.9921 0
M  V30 13 C 2.3169 0.3571 -3.1223 0
M  V30 14 N 2.9192 -0.2929 -2.1133 0
M  V30 15 N 2.8811 -1.164 0.0172 0
M  V30 16 C 2.5565 -1.5436 1.3233 0
M  V30 17 C 1.347 -1.2259 1.9517 0
M  V30 18 C 3.49 -2.3 2.053 0
M  V30 19 C 1.0744 -1.6403 3.2615 0
M  V30 20 C 3.2259 -2.7182 3.3606 0
M  V30 21 C 2.019 -2.3843 3.9553 0
M  V30 22 O 1.7961 -2.8081 5.231 0
M  V30 23 H -5.2177 1.9147 -0.5173 0
M  V30 24 H -4.2917 0.3213 1.6448 0
M  V30 25 H -4.8456 -0.769 0.3421 0
M  V30 26 H -5.9505 0.4149 1.0465 0
M  V30 27 H 0.5854 1.3252 -3.9072 0
M  V30 28 H -1.3026 2.7604 -4.1476 0
M  V30 29 H -1.9625 4.0229 -3.099 0
M  V30 30 H -0.2872 3.5106 -2.888 0
M  V30 31 H 2.9214 0.4897 -4.015 0
M  V30 32 H 3.8042 -1.4037 -0.3127 0
M  V30 33 H 0.5897 -0.6424 1.4377 0
M  V30 34 H 4.4417 -2.5753 1.6055 0
M  V30 35 H 0.1247 -1.3697 3.7113 0
M  V30 36 H 3.9602 -3.3015 3.908 0
M  V30 37 H 0.9191 -2.4962 5.5085 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 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 12 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 2 19 21
M  V30 21 1 21 22
M  V30 22 1 4 7
M  V30 23 1 13 14
M  V30 24 1 20 21
M  V30 25 1 5 23
M  V30 26 1 8 24
M  V30 27 1 8 25
M  V30 28 1 8 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 15 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 22 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04407

>  <SMILES>
CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1

>  <SYNONYMS>


$$$$
DB04408
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.0298 1.0516 -1.7802 0
M  V30 2 C 7.4702 0.5441 -2.7362 0
M  V30 3 O 7.3604 -0.8021 -2.9354 0
M  V30 4 O 6.8831 1.245 -3.7489 0
M  V30 5 C 6.4774 -0.9989 -4.0319 0 CFG=2
M  V30 6 C 6.536 0.313 -4.7595 0
M  V30 7 C 5.1085 -1.3794 -3.5455 0 CFG=2
M  V30 8 O 4.3439 -2.1323 -4.4983 0
M  V30 9 C 4.3143 -0.4565 -2.7706 0
M  V30 10 C 4.7592 -2.8714 -3.3417 0 CFG=2
M  V30 11 C 3.4933 -0.0568 -1.9895 0
M  V30 12 C 3.6902 -3.1539 -2.4218 0
M  V30 13 C 2.4586 0.0373 -1.0263 0
M  V30 14 C 2.8107 -2.9754 -1.6221 0
M  V30 15 C 1.719 -1.1024 -0.4857 0
M  V30 16 C 2.0442 1.1907 -0.4988 0
M  V30 17 C 1.8512 -2.425 -0.7257 0
M  V30 18 C 0.6814 -0.5322 0.4724 0 CFG=2
M  V30 19 C 0.9595 0.9948 0.5085 0 CFG=2
M  V30 20 O 0.8547 -1.1661 1.7459 0
M  V30 21 O -0.191 1.719 0.0488 0
M  V30 22 C -0.2183 -0.8876 2.6549 0 CFG=1
M  V30 23 C -0.8325 2.4738 0.9682 0
M  V30 24 O -1.4648 -1.3845 2.1757 0
M  V30 25 C 0.1347 -1.4607 4.0537 0 CFG=2
M  V30 26 O -0.4923 2.6623 2.1271 0
M  V30 27 C -1.9538 3.2074 0.3457 0
M  V30 28 C -1.537 -2.8153 2.0897 0 CFG=1
M  V30 29 N 1.4709 -1.0693 4.5908 0
M  V30 30 C 0.1108 -3.0004 3.9751 0 CFG=2
M  V30 31 C -2.0036 4.5868 0.5899 0
M  V30 32 C -2.9335 2.573 -0.4717 0
M  V30 33 C -1.2297 -3.4974 3.4326 0 CFG=1
M  V30 34 C -2.9304 -3.1608 1.5771 0
M  V30 35 C 1.4936 0.3302 5.0042 0
M  V30 36 O 0.3126 -3.5461 5.2918 0
M  V30 37 O -1.1433 5.2391 1.4331 0
M  V30 38 C -2.9564 5.3709 -0.0354 0
M  V30 39 C -3.9096 3.3811 -1.1155 0
M  V30 40 C -3.0113 1.172 -0.6591 0
M  V30 41 O -2.2506 -3.2227 4.4027 0
M  V30 42 C -3.8864 4.7758 -0.8864 0
M  V30 43 C -4.8806 2.771 -1.9569 0
M  V30 44 C -3.9698 0.5735 -1.477 0
M  V30 45 C -4.8941 1.3755 -2.13 0
M  V30 46 C -5.9283 3.5823 -2.6797 0
M  V30 47 O -3.8867 -0.789 -1.5492 0
M  V30 48 C -4.8891 -1.4583 -2.3033 0
M  V30 49 H 6.8805 -1.795 -4.669 0
M  V30 50 H 5.5962 0.5972 -5.2421 0
M  V30 51 H 7.3325 0.3256 -5.5115 0
M  V30 52 H 5.5396 -3.6113 -3.4606 0
M  V30 53 H 2.4463 2.1634 -0.7457 0
M  V30 54 H 1.1986 -3.1278 -0.217 0
M  V30 55 H -0.3165 -0.7491 0.0723 0
M  V30 56 H 1.3137 1.3293 1.4901 0
M  V30 57 H -0.3293 0.1935 2.7557 0
M  V30 58 H -0.633 -1.1541 4.777 0
M  V30 59 H -0.8077 -3.1488 1.3419 0
M  V30 60 H 2.1526 -1.1914 3.8349 0
M  V30 61 H 0.9246 -3.3703 3.3388 0
M  V30 62 H -1.2065 -4.5864 3.312 0
M  V30 63 H -3.0652 -4.2429 1.4888 0
M  V30 64 H -3.0927 -2.7095 0.5922 0
M  V30 65 H -3.7092 -2.7581 2.2337 0
M  V30 66 H 2.4753 0.5636 5.4278 0
M  V30 67 H 0.7468 0.5263 5.78 0
M  V30 68 H 1.3264 1.0093 4.1633 0
M  V30 69 H 1.0165 -2.9804 5.6759 0
M  V30 70 H -0.7223 4.5825 2.027 0
M  V30 71 H -2.9824 6.4432 0.1394 0
M  V30 72 H -2.3265 0.5045 -0.1423 0
M  V30 73 H -1.8655 -3.5082 5.2568 0
M  V30 74 H -4.6172 5.4296 -1.3582 0
M  V30 75 H -5.6475 0.939 -2.7782 0
M  V30 76 H -6.5733 4.097 -1.9603 0
M  V30 77 H -6.5714 2.9511 -3.3022 0
M  V30 78 H -5.4538 4.3133 -3.3422 0
M  V30 79 H -5.8869 -1.2647 -1.8956 0
M  V30 80 H -4.7016 -2.5336 -2.2276 0
M  V30 81 H -4.8336 -1.1841 -3.3618 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 7 9
M  V30 9 1 7 10
M  V30 10 3 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 3 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 18 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 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 31 38
M  V30 38 1 32 39
M  V30 39 2 32 40
M  V30 40 1 33 41
M  V30 41 2 38 42
M  V30 42 2 39 43
M  V30 43 1 40 44
M  V30 44 1 43 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 47 48
M  V30 48 1 5 6
M  V30 49 1 8 10
M  V30 50 2 15 17
M  V30 51 1 18 19
M  V30 52 1 30 33
M  V30 53 1 39 42
M  V30 54 2 44 45
M  V30 55 1 5 49
M  V30 56 1 6 50
M  V30 57 1 6 51
M  V30 58 1 10 52
M  V30 59 1 16 53
M  V30 60 1 17 54
M  V30 61 1 18 55
M  V30 62 1 19 56
M  V30 63 1 22 57
M  V30 64 1 25 58
M  V30 65 1 28 59
M  V30 66 1 29 60
M  V30 67 1 30 61
M  V30 68 1 33 62
M  V30 69 1 34 63
M  V30 70 1 34 64
M  V30 71 1 34 65
M  V30 72 1 35 66
M  V30 73 1 35 67
M  V30 74 1 35 68
M  V30 75 1 36 69
M  V30 76 1 37 70
M  V30 77 1 38 71
M  V30 78 1 40 72
M  V30 79 1 41 73
M  V30 80 1 42 74
M  V30 81 1 45 75
M  V30 82 1 46 76
M  V30 83 1 46 77
M  V30 84 1 46 78
M  V30 85 1 48 79
M  V30 86 1 48 80
M  V30 87 1 48 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 7 10 18 19 22 25 28 30 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04408

>  <SMILES>
[H]\C1=C2\C(=C[C@@]([H])(OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)[C@]2([H])O[C@@]2([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])NC)C#C[C@@]2(O[C@]2([H])C#C1)[C@@]1([H])COC(=O)O1

>  <SYNONYMS>


$$$$
DB04409
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 S -0.5296 0.8829 -3.2694 0
M  V30 2 O -1.2394 -0.3524 -3.5995 0
M  V30 3 O 0.8906 0.8964 -3.6176 0
M  V30 4 O -1.2453 2.1012 -3.6462 0 CHG=-1
M  V30 5 C -0.5186 0.8893 -1.4393 0
M  V30 6 C 0.119 -0.1641 -0.708 0
M  V30 7 C -1.1536 1.9613 -0.7846 0
M  V30 8 C 0.0916 -0.0929 0.7145 0
M  V30 9 C 0.7819 -1.2829 -1.2819 0
M  V30 10 C -1.1507 2.0061 0.609 0
M  V30 11 C -0.5428 0.9878 1.3516 0
M  V30 12 C 0.6982 -1.101 1.4916 0
M  V30 13 C 1.3823 -2.2799 -0.5026 0
M  V30 14 S -1.9817 3.3635 1.4859 0
M  V30 15 C 1.3286 -2.1895 0.8838 0
M  V30 16 O -0.9248 4.3658 1.6049 0
M  V30 17 O -2.3949 2.7576 2.7524 0
M  V30 18 O -3.0921 3.7293 0.6095 0 CHG=-1
M  V30 19 S 2.1298 -3.4596 1.9026 0
M  V30 20 O 1.0454 -4.408 2.148 0
M  V30 21 O 2.5882 -2.7248 3.0806 0
M  V30 22 O 3.207 -3.9645 1.0512 0 CHG=-1
M  V30 23 H -1.6398 2.752 -1.3498 0
M  V30 24 H 0.8378 -1.3877 -2.364 0
M  V30 25 H -0.569 1.0494 2.4379 0
M  V30 26 H 0.6828 -1.0479 2.5782 0
M  V30 27 H 1.8842 -3.1176 -0.977 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 5 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 10 11
M  V30 23 2 13 15
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04409

>  <SMILES>
[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O

>  <SYNONYMS>


$$$$
DB04410
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 -3.0981 -1.4706 0.9286 0
M  V30 2 C -1.8672 -1.2423 0.1764 0
M  V30 3 C -1.8978 0.1395 -0.477 0
M  V30 4 C -0.6789 0.399 -1.3693 0
M  V30 5 C 0.6247 0.4743 -0.613 0
M  V30 6 C 0.904 1.5693 0.2163 0
M  V30 7 C 1.573 -0.5512 -0.7249 0
M  V30 8 C 2.1063 1.6347 0.9222 0
M  V30 9 C 2.7748 -0.4841 -0.018 0
M  V30 10 C 3.0409 0.608 0.8055 0
M  V30 11 H -3.0409 -2.375 1.3956 0
M  V30 12 H -3.1746 -0.7756 1.6708 0
M  V30 13 H -1.0144 -1.3327 0.857 0
M  V30 14 H -1.7703 -2.0196 -0.5889 0
M  V30 15 H -1.9752 0.9158 0.2948 0
M  V30 16 H -2.7981 0.2244 -1.0997 0
M  V30 17 H -0.6207 -0.3729 -2.147 0
M  V30 18 H -0.8199 1.348 -1.9029 0
M  V30 19 H 0.1854 2.38 0.3153 0
M  V30 20 H 1.382 -1.4109 -1.3632 0
M  V30 21 H 2.3139 2.4884 1.5622 0
M  V30 22 H 3.5044 -1.2842 -0.1113 0
M  V30 23 H 3.9774 0.66 1.3544 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 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 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 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 END CTAB
M  END
>  <DATABASE_ID>
DB04410

>  <SMILES>
NCCCC1=CC=CC=C1

>  <SYNONYMS>
3-phenyl-1-aminopropane; 3-phenyl-1-propylamine; 3-phenyl-N-propylamine; 3-phenylpropanamine; benzenepropanamine; gamma-phenyl-n-propylamine; gamma-phenylpropylamine; hydrocinnamylamine

$$$$
DB04411
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 Cl -4.194 -3.225 1.7727 0
M  V30 2 C -3.1703 -2.5037 3.0332 0
M  V30 3 Cl -1.9445 -3.6672 3.5829 0
M  V30 4 C -2.4711 -1.2675 2.4673 0
M  V30 5 O -2.6414 -0.147 2.9476 0
M  V30 6 N -1.6363 -1.4827 1.3862 0
M  V30 7 C -0.9542 -0.3855 0.6697 0 CFG=1
M  V30 8 C 0.4717 -0.8409 0.2593 0 CFG=2
M  V30 9 C -1.8173 0.0424 -0.5284 0
M  V30 10 O 1.1958 -1.243 1.4341 0
M  V30 11 C 1.2728 0.2392 -0.433 0
M  V30 12 O -1.9463 -1.0412 -1.4513 0
M  V30 13 C 1.7859 1.3341 0.275 0
M  V30 14 C 1.4838 0.1832 -1.8171 0
M  V30 15 C 2.4941 2.343 -0.3858 0
M  V30 16 C 2.1927 1.196 -2.4718 0
M  V30 17 C 2.7218 2.2738 -1.7606 0
M  V30 18 N 3.3771 3.2996 -2.4192 0
M  V30 19 H -3.7987 -2.2231 3.883 0
M  V30 20 H -1.6694 -2.3856 0.9192 0
M  V30 21 H -0.8775 0.4609 1.3633 0
M  V30 22 H 0.4168 -1.7331 -0.3761 0
M  V30 23 H -1.3838 0.8993 -1.0525 0
M  V30 24 H -2.8234 0.3191 -0.1944 0
M  V30 25 H 0.5641 -1.7354 1.9871 0
M  V30 26 H -2.5228 -0.7253 -2.1705 0
M  V30 27 H 1.6427 1.404 1.3517 0
M  V30 28 H 1.0902 -0.6467 -2.4003 0
M  V30 29 H 2.8731 3.1827 0.1902 0
M  V30 30 H 2.3308 1.1315 -3.5475 0
M  V30 31 H 3.6336 3.1902 -3.3905 0
M  V30 32 H 3.8457 4.0183 -1.8846 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 4 5
M  V30 5 1 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 9 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 17 18
M  V30 18 1 16 17
M  V30 19 1 2 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 9 24
M  V30 25 1 10 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 18 31
M  V30 32 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04411

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

>  <SYNONYMS>


$$$$
DB04415
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 Cl 0.476 0.5553 -5.0865 0
M  V30 2 C -0.4404 0.2274 -3.5863 0
M  V30 3 C 0.4983 -0.2183 -2.4591 0 CFG=2
M  V30 4 O 0.9558 -1.5543 -2.7276 0
M  V30 5 C -0.2154 -0.1931 -1.0756 0 CFG=1
M  V30 6 N -1.2562 -1.2403 -1.0017 0
M  V30 7 C 0.8145 -0.4039 0.0623 0
M  V30 8 C 0.357 0.1427 1.396 0
M  V30 9 C 0.8025 1.3947 1.8429 0
M  V30 10 C -0.5288 -0.5868 2.1992 0
M  V30 11 C 0.375 1.901 3.0719 0
M  V30 12 C -0.956 -0.0789 3.427 0
M  V30 13 C -0.5032 1.164 3.8637 0
M  V30 14 H -1.1734 -0.546 -3.8323 0
M  V30 15 H -0.9617 1.1535 -3.3282 0
M  V30 16 H 1.3732 0.4431 -2.4338 0
M  V30 17 H 1.7595 -1.703 -2.1996 0
M  V30 18 H -0.6943 0.7852 -0.9442 0
M  V30 19 H -2.0299 -1.0113 -1.6233 0
M  V30 20 H -0.8559 -2.1028 -1.3846 0
M  V30 21 H 1.0679 -1.4668 0.174 0
M  V30 22 H 1.7606 0.0887 -0.1985 0
M  V30 23 H 1.4874 1.9853 1.2396 0
M  V30 24 H -0.8986 -1.554 1.8648 0
M  V30 25 H 0.7271 2.8714 3.4118 0
M  V30 26 H -1.6456 -0.6535 4.0395 0
M  V30 27 H -0.8369 1.5587 4.8195 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 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 2 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 6 20
M  V30 21 1 7 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 13 27
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>
DB04415

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

>  <SYNONYMS>


$$$$
DB04416
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 1.2052 -1.768 -3.7801 0
M  V30 2 O 1.468 -0.8809 -4.89 0
M  V30 3 O 0.6367 -3.0842 -3.9654 0
M  V30 4 N 2.6503 -1.9394 -2.9476 0
M  V30 5 C 0.2285 -0.8725 -2.6005 0
M  V30 6 C 2.7702 -3.1074 -2.0314 0 CFG=1
M  V30 7 C 0.5385 0.462 -2.3345 0
M  V30 8 C -0.8355 -1.497 -1.9508 0
M  V30 9 C 3.3802 -4.2601 -2.8095 0
M  V30 10 C 3.6808 -2.7561 -0.8522 0
M  V30 11 C -0.2121 1.1688 -1.3913 0
M  V30 12 C -1.5803 -0.7809 -1.0084 0
M  V30 13 O 4.069 -4.162 -3.8147 0
M  V30 14 O 3.1255 -5.4667 -2.2675 0
M  V30 15 C 3.029 -1.7956 0.0557 0
M  V30 16 C -1.2797 0.5602 -0.7059 0
M  V30 17 C 2.4704 -1.0148 0.7784 0
M  V30 18 C -2.0514 1.3033 0.3067 0
M  V30 19 C 1.757 -0.0604 1.6332 0
M  V30 20 C -2.2994 0.7576 1.5756 0
M  V30 21 C -2.5579 2.5856 0.0398 0
M  V30 22 O 2.3318 -0.0727 2.9376 0
M  V30 23 C -3.019 1.4717 2.5392 0
M  V30 24 C -3.2812 3.301 1.0041 0
M  V30 25 C 1.661 0.8301 3.8059 0
M  V30 26 C -3.5134 2.7457 2.2602 0
M  V30 27 O -4.1968 3.3326 3.2882 0
M  V30 28 C -4.7467 4.6208 3.042 0
M  V30 29 H 3.4572 -1.7581 -3.5499 0
M  V30 30 H 1.7806 -3.4054 -1.6654 0
M  V30 31 H 1.3644 0.9504 -2.847 0
M  V30 32 H -1.0927 -2.5317 -2.1655 0
M  V30 33 H 3.9337 -3.662 -0.2879 0
M  V30 34 H 4.629 -2.3371 -1.2116 0
M  V30 35 H 0.0554 2.2031 -1.1816 0
M  V30 36 H -2.4131 -1.2787 -0.5138 0
M  V30 37 H 3.5324 -6.1047 -2.8922 0
M  V30 38 H 1.828 0.948 1.211 0
M  V30 39 H 0.7014 -0.343 1.7002 0
M  V30 40 H -1.9257 -0.2308 1.8339 0
M  V30 41 H -2.4042 3.0406 -0.9371 0
M  V30 42 H -3.1965 1.0282 3.5161 0
M  V30 43 H -3.6489 4.2859 0.7364 0
M  V30 44 H 2.1392 0.7832 4.7879 0
M  V30 45 H 0.6094 0.5474 3.916 0
M  V30 46 H 1.738 1.8545 3.4287 0
M  V30 47 H -3.9592 5.3524 2.8333 0
M  V30 48 H -5.2666 4.9415 3.95 0
M  V30 49 H -5.482 4.5882 2.2312 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 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 1 10 15
M  V30 15 2 11 16
M  V30 16 3 15 17
M  V30 17 1 16 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 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 12 16
M  V30 29 1 24 26
M  V30 30 1 4 29
M  V30 31 1 6 30
M  V30 32 1 7 31
M  V30 33 1 8 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 14 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 23 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 48 1 28 47
M  V30 49 1 28 48
M  V30 50 1 28 49
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>
DB04416

>  <SMILES>
[H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O

>  <SYNONYMS>


$$$$
DB04417
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0616 2.379 1.189 0
M  V30 2 N -0.8547 2.2391 0.9446 0 CHG=1
M  V30 3 O 0.0031 3.1175 1.1148 0 CHG=-1
M  V30 4 C -0.409 0.9432 0.417 0
M  V30 5 C -1.3435 -0.0803 0.2083 0
M  V30 6 C 0.9488 0.7414 0.1265 0
M  V30 7 C -0.9113 -1.3092 -0.2936 0
M  V30 8 C 1.3713 -0.4924 -0.3755 0
M  V30 9 C 0.437 -1.5051 -0.5805 0
M  V30 10 O 0.8067 -2.7227 -1.0683 0
M  V30 11 H -2.3996 0.0604 0.4285 0
M  V30 12 H 1.6829 1.5291 0.2848 0
M  V30 13 H -1.6236 -2.1135 -0.4611 0
M  V30 14 H 2.4234 -0.6438 -0.5988 0
M  V30 15 H 1.7657 -2.7251 -1.2241 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 8 9
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04417

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

>  <SYNONYMS>


$$$$
DB04418
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 P 4.5445 1.3779 2.4326 0
M  V30 2 O 5.1415 2.2571 3.4724 0
M  V30 3 O 4.2877 -0.1549 2.8299 0
M  V30 4 O 3.1289 1.8522 1.8787 0
M  V30 5 O 5.385 1.2572 1.0833 0
M  V30 6 C 3.6795 -0.4041 4.0877 0
M  V30 7 C 2.2355 -0.8544 3.9097 0 CFG=1
M  V30 8 O 1.454 0.1497 3.2212 0
M  V30 9 C 2.0629 -2.1149 3.0707 0 CFG=1
M  V30 10 C 0.304 -0.5573 2.6577 0 CFG=2
M  V30 11 O 2.4149 -3.3101 3.7562 0
M  V30 12 C 0.5648 -2.0648 2.8038 0 CFG=2
M  V30 13 N 0.1142 -0.1525 1.2786 0
M  V30 14 O -0.1317 -2.593 3.9455 0
M  V30 15 C -1.103 0.0562 0.6872 0
M  V30 16 C 1.0706 -0.005 0.3103 0
M  V30 17 N -2.3152 -0.0065 1.2597 0
M  V30 18 C -0.8154 0.3324 -0.6385 0
M  V30 19 N 0.5455 0.2842 -0.8623 0
M  V30 20 C -3.2839 0.2511 0.3591 0
M  V30 21 C -1.9068 0.5869 -1.4915 0
M  V30 22 N -3.1533 0.5353 -0.955 0
M  V30 23 N -1.7249 0.8667 -2.833 0
M  V30 24 C -2.8675 0.8611 -3.7497 0 CFG=2
M  V30 25 C -3.2864 -0.5795 -4.0662 0
M  V30 26 C -2.459 1.5433 -5.0484 0
M  V30 27 O -2.575 -1.5735 -4.0666 0
M  V30 28 O -4.5843 -0.6864 -4.4247 0
M  V30 29 C -3.6796 1.8842 -5.8468 0
M  V30 30 O -4.5588 2.666 -5.5281 0
M  V30 31 O -3.7389 1.2234 -7.0177 0
M  V30 32 H 2.4334 1.8369 2.5666 0
M  V30 33 H 5.623 2.1373 0.7419 0
M  V30 34 H 4.2628 -1.178 4.5962 0
M  V30 35 H 3.7088 0.4979 4.7082 0
M  V30 36 H 1.8044 -0.9932 4.9104 0
M  V30 37 H 2.6093 -2.0568 2.1225 0
M  V30 38 H -0.5725 -0.2388 3.2329 0
M  V30 39 H 3.382 -3.4165 3.6821 0
M  V30 40 H 0.2632 -2.6649 1.9399 0
M  V30 41 H 0.3763 -3.3887 4.2105 0
M  V30 42 H 2.1302 -0.1196 0.503 0
M  V30 43 H -4.3025 0.2261 0.7366 0
M  V30 44 H -0.786 0.7002 -3.1817 0
M  V30 45 H -3.7152 1.3851 -3.2905 0
M  V30 46 H -1.7896 0.9089 -5.6424 0
M  V30 47 H -1.9197 2.4799 -4.8623 0
M  V30 48 H -4.7032 -1.6482 -4.5729 0
M  V30 49 H -4.5767 1.5318 -7.4243 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 2 15 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 2 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 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 10 12
M  V30 32 1 18 19
M  V30 33 1 21 22
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 6 34
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 12 40
M  V30 43 1 14 41
M  V30 44 1 16 42
M  V30 45 1 20 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 28 48
M  V30 51 1 31 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04418

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

>  <SYNONYMS>
Aspartyl adenylate; Succinyl AMP

$$$$
DB04419
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 O -2.2257 -1.5345 -2.6867 0
M  V30 2 C -2.2442 -1.182 -1.4587 0
M  V30 3 O -2.9435 -1.5274 -0.4859 0 CHG=-1
M  V30 4 C -1.1248 -0.1214 -1.2235 0 CFG=2
M  V30 5 N -0.2403 -0.0921 -2.4592 0 CHG=1
M  V30 6 C -0.2785 -0.389 0.0168 0
M  V30 7 C 0.7648 0.703 0.2781 0
M  V30 8 C 1.6442 0.4201 1.4989 0
M  V30 9 C 0.885 0.445 2.8165 0
M  V30 10 H -1.6019 0.8639 -1.178 0
M  V30 11 H -0.877 -0.5755 -3.1463 0
M  V30 12 H 0.5632 -0.7175 -2.3852 0
M  V30 13 H -0.0197 0.8369 -2.8112 0
M  V30 14 H 0.2201 -1.3623 -0.0759 0
M  V30 15 H -0.9439 -0.4665 0.8842 0
M  V30 16 H 0.2627 1.67 0.4037 0
M  V30 17 H 1.424 0.8 -0.5922 0
M  V30 18 H 2.1433 -0.5487 1.3831 0
M  V30 19 H 2.4337 1.18 1.5399 0
M  V30 20 H 1.583 0.3405 3.6534 0
M  V30 21 H 0.3454 1.3889 2.9419 0
M  V30 22 H 0.1664 -0.3768 2.8821 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 4 10
M  V30 10 1 5 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 8 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 9 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>
DB04419

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

>  <SYNONYMS>
D-(−)-norleucine; D-2-aminohexanoic acid

$$$$
DB04421
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 89 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 3.6583 1.2183 -1.2995 0 CFG=1
M  V30 2 O 3.4526 -0.1685 -1.826 0
M  V30 3 O 2.8424 2.398 -1.9508 0
M  V30 4 O 3.5817 1.3661 0.2923 0
M  V30 5 O 5.166 1.7236 -1.5405 0
M  V30 6 P 1.2695 2.5218 -2.1356 0 CFG=2
M  V30 7 C 2.5751 0.6499 0.9905 0
M  V30 8 O 0.5461 2.4285 -0.8213 0
M  V30 9 O 0.9302 1.1558 -2.922 0
M  V30 10 O 0.9699 3.6331 -3.103 0 CHG=-1
M  V30 11 C 3.1674 -0.5801 1.6851 0 CFG=1
M  V30 12 C 1.3159 1.0153 -4.2737 0
M  V30 13 O 2.3912 -0.9048 2.8596 0
M  V30 14 C 3.1651 -1.8506 0.8376 0 CFG=1
M  V30 15 C 0.0958 1.0717 -5.2018 0 CFG=1
M  V30 16 C 2.4683 -2.3415 3.067 0 CFG=2
M  V30 17 O 4.2654 -1.9596 -0.0595 0
M  V30 18 C 3.2837 -2.9227 1.9081 0 CFG=2
M  V30 19 O -1.0202 0.38 -4.5881 0
M  V30 20 C -0.4061 2.466 -5.5706 0 CFG=1
M  V30 21 N 1.1198 -2.8681 3.1813 0
M  V30 22 O 4.6692 -3.0557 2.2843 0
M  V30 23 C -1.9594 1.3653 -4.1214 0 CFG=2
M  V30 24 O -1.0382 2.4246 -6.8719 0
M  V30 25 C -1.5042 2.7549 -4.5686 0 CFG=2
M  V30 26 C 0.7913 -4.1812 3.3838 0
M  V30 27 C -0.0489 -2.1535 3.1915 0
M  V30 28 N -2.1755 1.304 -2.6428 0 CHG=1
M  V30 29 O -2.5989 3.485 -5.1552 0
M  V30 30 N 1.6225 -5.2291 3.4888 0
M  V30 31 C -0.5925 -4.2014 3.4518 0
M  V30 32 N -1.1108 -2.9286 3.306 0
M  V30 33 C -1.7006 0.2666 -1.9127 0
M  V30 34 C -2.89 2.2829 -2.0373 0
M  V30 35 C 0.9362 -6.374 3.6726 0
M  V30 36 C -1.1955 -5.4554 3.6488 0
M  V30 37 C -1.9314 0.1934 -0.5375 0
M  V30 38 C -3.107 2.2692 -0.6636 0
M  V30 39 N -0.4015 -6.5445 3.7541 0
M  V30 40 N -2.5574 -5.6309 3.7484 0
M  V30 41 C -2.6061 1.2276 0.1268 0
M  V30 42 C -1.42 -1.015 0.1312 0
M  V30 43 C -2.7357 1.3052 1.6413 0 CFG=1
M  V30 44 O -0.2614 -1.3754 -0.0077 0
M  V30 45 N -2.3254 -1.7234 0.8643 0
M  V30 46 C -2.173 2.6275 2.1806 0
M  V30 47 C -4.1894 1.1202 2.0866 0
M  V30 48 O -2.9035 3.6014 2.3758 0
M  V30 49 C -0.6829 2.657 2.4723 0
M  V30 50 C -0.1223 4.0663 2.4757 0
M  V30 51 H 5.2937 2.6009 -1.1374 0
M  V30 52 H 2.1625 1.3321 1.7409 0
M  V30 53 H 1.7501 0.3764 0.3266 0
M  V30 54 H 4.1885 -0.3462 2.0139 0
M  V30 55 H 2.0861 1.7369 -4.5658 0
M  V30 56 H 1.7641 0.0188 -4.3522 0
M  V30 57 H 2.2249 -1.9784 0.2922 0
M  V30 58 H 0.3488 0.5235 -6.1172 0
M  V30 59 H 2.9527 -2.5079 4.0361 0
M  V30 60 H 4.0143 -1.4657 -0.8758 0
M  V30 61 H 2.9601 -3.9035 1.5504 0
M  V30 62 H 0.3676 3.2363 -5.6155 0
M  V30 63 H 5.1609 -2.9495 1.4408 0
M  V30 64 H -2.9368 1.1039 -4.5467 0
M  V30 65 H -0.3203 2.3956 -7.5335 0
M  V30 66 H -1.1554 3.3503 -3.7299 0
M  V30 67 H -0.0679 -1.0751 3.0918 0
M  V30 68 H -2.4111 3.4878 -6.1205 0
M  V30 69 H -1.1388 -0.5043 -2.4324 0
M  V30 70 H -3.2721 3.0948 -2.6513 0
M  V30 71 H 1.5343 -7.2761 3.7671 0
M  V30 72 H -3.6353 3.1093 -0.2118 0
M  V30 73 H -3.1625 -4.8245 3.7598 0
M  V30 74 H -2.8947 -6.5608 3.9418 0
M  V30 75 H -2.147 0.5204 2.1281 0
M  V30 76 H -3.3036 -1.4961 0.9592 0
M  V30 77 H -1.9828 -2.5102 1.4155 0
M  V30 78 H -4.5896 0.1578 1.7524 0
M  V30 79 H -4.2639 1.1564 3.1792 0
M  V30 80 H -4.8448 1.9042 1.6902 0
M  V30 81 H -0.1669 2.0669 1.7112 0
M  V30 82 H -0.5185 2.1792 3.4435 0
M  V30 83 H 0.9579 4.046 2.6486 0
M  V30 84 H -0.5825 4.6723 3.2631 0
M  V30 85 H -0.3081 4.5641 1.5181 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 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 14 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 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 49 50
M  V30 50 1 16 18
M  V30 51 1 23 25
M  V30 52 1 31 32
M  V30 53 1 36 39
M  V30 54 1 38 41
M  V30 55 1 5 51
M  V30 56 1 7 52
M  V30 57 1 7 53
M  V30 58 1 11 54
M  V30 59 1 12 55
M  V30 60 1 12 56
M  V30 61 1 14 57
M  V30 62 1 15 58
M  V30 63 1 16 59
M  V30 64 1 17 60
M  V30 65 1 18 61
M  V30 66 1 20 62
M  V30 67 1 22 63
M  V30 68 1 23 64
M  V30 69 1 24 65
M  V30 70 1 25 66
M  V30 71 1 27 67
M  V30 72 1 29 68
M  V30 73 1 33 69
M  V30 74 1 34 70
M  V30 75 1 35 71
M  V30 76 1 38 72
M  V30 77 1 40 73
M  V30 78 1 40 74
M  V30 79 1 43 75
M  V30 80 1 45 76
M  V30 81 1 45 77
M  V30 82 1 47 78
M  V30 83 1 47 79
M  V30 84 1 47 80
M  V30 85 1 49 81
M  V30 86 1 49 82
M  V30 87 1 50 83
M  V30 88 1 50 84
M  V30 89 1 50 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 11 14 15 16 18 20 23 25 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04421

>  <SMILES>
CCC(=O)[C@@H](C)C1=C(C=[N+](C=C1)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O)C(N)=O

>  <SYNONYMS>


$$$$
DB04422
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 S 1.906 -2.7805 0.635 0
M  V30 2 C 1.4824 -1.0145 0.7491 0
M  V30 3 C 0.2078 -0.7185 -0.0383 0
M  V30 4 C -0.133 0.7773 -0.0542 0 CFG=2
M  V30 5 N -0.3777 1.2752 1.3187 0
M  V30 6 C -1.367 1.0345 -0.9281 0
M  V30 7 O -2.4336 1.5007 -0.556 0
M  V30 8 O -1.1744 0.7218 -2.2243 0
M  V30 9 H 2.1314 -2.8025 -0.6867 0
M  V30 10 H 2.3235 -0.4338 0.3573 0
M  V30 11 H 1.3599 -0.7673 1.8079 0
M  V30 12 H 0.3292 -1.0657 -1.0729 0
M  V30 13 H -0.6356 -1.2857 0.3791 0
M  V30 14 H 0.6957 1.3567 -0.477 0
M  V30 15 H -0.659 2.2572 1.2556 0
M  V30 16 H -1.2119 0.8085 1.6853 0
M  V30 17 H -2.0261 0.9488 -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 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 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 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 8 17
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>
DB04422

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

>  <SYNONYMS>
L-2-amino-4-mercaptobutyric acid; L-Homocysteine

$$$$
DB04424
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.08 1.2627 -0.9469 0
M  V30 2 C 1.8815 1.1733 -0.709 0
M  V30 3 N 1.0646 0.213 -1.2715 0
M  V30 4 C 1.2394 2.1059 0.2568 0
M  V30 5 C 1.5737 -0.7662 -2.2377 0 CFG=1
M  V30 6 C 2.0212 2.6311 1.2903 0
M  V30 7 C -0.102 2.4859 0.1475 0
M  V30 8 C 0.7622 -2.0782 -2.1608 0 CFG=2
M  V30 9 C 1.5511 -0.1282 -3.6296 0
M  V30 10 C 1.459 3.5075 2.2239 0
M  V30 11 C -0.6582 3.3661 1.0834 0
M  V30 12 C 0.9962 -2.6848 -0.7871 0
M  V30 13 C 1.1403 -3.1067 -3.2429 0
M  V30 14 C 0.1099 3.8871 2.1382 0
M  V30 15 O 1.9637 -3.3651 -0.4727 0
M  V30 16 O -0.0272 -2.3453 0.0507 0
M  V30 17 C 0.2888 -4.357 -3.1891 0
M  V30 18 C -0.4801 4.8101 3.1206 0
M  V30 19 C 0.1153 -2.8606 1.3751 0
M  V30 20 C 0.7916 -5.5282 -2.6043 0
M  V30 21 C -1.0183 -4.3551 -3.694 0
M  V30 22 C -1.1064 6.0006 2.7098 0
M  V30 23 C -0.4332 4.5266 4.4946 0
M  V30 24 C -0.004 -6.6754 -2.5163 0
M  V30 25 C -1.8111 -5.5013 -3.611 0
M  V30 26 C -1.6713 6.8906 3.6381 0
M  V30 27 C -0.9971 5.3985 5.4275 0
M  V30 28 C 0.5341 -7.898 -1.8615 0
M  V30 29 C -1.308 -6.6606 -3.0195 0
M  V30 30 C -1.6135 6.5729 5.0009 0
M  V30 31 C -2.3305 8.1661 3.181 0
M  V30 32 N 0.2495 -9.0904 -2.2802 0
M  V30 33 N 1.3506 -7.7951 -0.785 0
M  V30 34 N -3.7687 8.1338 3.4152 0
M  V30 35 H 0.0972 0.1519 -0.9803 0
M  V30 36 H 2.6202 -0.9726 -1.9782 0
M  V30 37 H 3.0719 2.359 1.3733 0
M  V30 38 H -0.7242 2.1329 -0.6688 0
M  V30 39 H -0.3086 -1.8513 -2.2591 0
M  V30 40 H 2.0451 0.8498 -3.6237 0
M  V30 41 H 0.523 0.0268 -3.9747 0
M  V30 42 H 2.0758 -0.746 -4.3639 0
M  V30 43 H 2.0902 3.9065 3.0162 0
M  V30 44 H -1.7065 3.6441 0.9873 0
M  V30 45 H 1.0138 -2.6788 -4.2441 0
M  V30 46 H 2.2014 -3.3764 -3.1641 0
M  V30 47 H -0.7508 -2.5375 1.9591 0
M  V30 48 H 0.135 -3.9548 1.3606 0
M  V30 49 H 1.0189 -2.461 1.8458 0
M  V30 50 H 1.8099 -5.5454 -2.2207 0
M  V30 51 H -1.4301 -3.4596 -4.1551 0
M  V30 52 H -1.1414 6.2443 1.6494 0
M  V30 53 H 0.035 3.6107 4.8488 0
M  V30 54 H -2.8267 -5.4887 -3.9996 0
M  V30 55 H -0.96 5.1598 6.4871 0
M  V30 56 H -1.9465 -7.5355 -2.9318 0
M  V30 57 H -2.0591 7.2436 5.7331 0
M  V30 58 H -1.8871 9.0133 3.7164 0
M  V30 59 H -2.142 8.3327 2.1143 0
M  V30 60 H -0.3361 -9.056 -3.1185 0
M  V30 61 H 1.5886 -6.9186 -0.3429 0
M  V30 62 H 1.689 -8.6564 -0.3767 0
M  V30 63 H -4.1628 7.3287 2.9315 0
M  V30 64 H -4.1933 8.9593 2.9982 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 2 10 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 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 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 1 24 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 31 34
M  V30 34 1 11 14
M  V30 35 1 25 29
M  V30 36 1 27 30
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 8 39
M  V30 42 1 9 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 13 45
M  V30 48 1 13 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 20 50
M  V30 53 1 21 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 25 54
M  V30 57 1 27 55
M  V30 58 1 29 56
M  V30 59 1 30 57
M  V30 60 1 31 58
M  V30 61 1 31 59
M  V30 62 1 32 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 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>
DB04424

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

>  <SYNONYMS>


$$$$
DB04425
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 2.8392 1.0245 -1.971 0
M  V30 2 C 1.6712 1.0454 -2.3566 0
M  V30 3 N 1.3502 1.2974 -3.6786 0
M  V30 4 C 0.5429 0.7831 -1.3605 0
M  V30 5 C 0.1069 1.289 -4.0212 0
M  V30 6 N 0.8659 0.5482 -0.0302 0
M  V30 7 C -0.7215 0.7958 -1.8511 0
M  V30 8 N -0.922 1.0489 -3.1773 0
M  V30 9 N -0.255 1.5283 -5.2969 0
M  V30 10 C -0.1246 0.3072 0.7864 0
M  V30 11 N -1.7842 0.5541 -1.0099 0
M  V30 12 C 0.2192 0.0429 2.2512 0 CFG=2
M  V30 13 C -1.6002 0.2432 0.3974 0
M  V30 14 O 1.2893 0.9171 2.6155 0
M  V30 15 C 0.6317 -1.4259 2.4264 0 CFG=2
M  V30 16 O -0.4526 -2.289 2.0367 0
M  V30 17 C 0.9812 -1.7509 3.8847 0
M  V30 18 O -0.1922 -1.6979 4.6983 0
M  V30 19 H -1.8714 1.0539 -3.5065 0
M  V30 20 H -1.2066 1.5613 -5.6225 0
M  V30 21 H 0.4872 1.7156 -5.9604 0
M  V30 22 H -2.7215 0.5633 -1.3874 0
M  V30 23 H -0.6535 0.2887 2.865 0
M  V30 24 H -2.1538 0.9638 1.0077 0
M  V30 25 H -1.9862 -0.7583 0.6038 0
M  V30 26 H 1.8541 0.9999 1.817 0
M  V30 27 H 1.4977 -1.6478 1.7911 0
M  V30 28 H -0.0766 -3.1852 1.9474 0
M  V30 29 H 1.3677 -2.7728 3.9567 0
M  V30 30 H 1.7309 -1.0693 4.296 0
M  V30 31 H -0.8974 -2.1385 4.1875 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 10 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 17 18
M  V30 18 1 7 8
M  V30 19 1 11 13
M  V30 20 1 8 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 13 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 31 1 17 30
M  V30 32 1 18 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04425

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

>  <SYNONYMS>


$$$$
DB04426
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 -0.2356 2.2006 2.7513 0
M  V30 2 C 0.7578 1.4838 2.762 0
M  V30 3 N 0.9673 0.4265 1.9066 0
M  V30 4 C 1.8607 1.6629 3.7702 0
M  V30 5 C 0.0046 0.0723 0.8514 0 CFG=1
M  V30 6 C 0.3164 0.7643 -0.5079 0 CFG=1
M  V30 7 C -0.0092 -1.4511 0.6333 0 CFG=1
M  V30 8 O -0.6029 0.3436 -1.5236 0
M  V30 9 O 0.2286 2.1802 -0.3577 0
M  V30 10 O -0.3928 -2.141 1.8315 0
M  V30 11 C -0.9684 -1.829 -0.5005 0 CFG=1
M  V30 12 C -0.5621 -1.0672 -1.7688 0 CFG=1
M  V30 13 C 0.6894 2.884 -1.4995 0
M  V30 14 O -0.9005 -3.2474 -0.6865 0
M  V30 15 C -1.5026 -1.3547 -2.9439 0
M  V30 16 O -2.8487 -1.0364 -2.5984 0
M  V30 17 H 1.764 -0.1763 2.0605 0
M  V30 18 H 1.6797 1.0031 4.6229 0
M  V30 19 H 1.8785 2.702 4.1106 0
M  V30 20 H 2.8332 1.4264 3.3291 0
M  V30 21 H -0.9876 0.3905 1.1972 0
M  V30 22 H 1.3393 0.5096 -0.8185 0
M  V30 23 H 1.002 -1.8082 0.3978 0
M  V30 24 H -0.5779 -3.0607 1.5561 0
M  V30 25 H -1.9909 -1.5824 -0.1872 0
M  V30 26 H 0.4518 -1.3495 -2.0811 0
M  V30 27 H 0.6237 3.9555 -1.2913 0
M  V30 28 H 0.0669 2.6646 -2.372 0
M  V30 29 H 1.7342 2.636 -1.71 0
M  V30 30 H -1.7255 -3.5069 -1.1416 0
M  V30 31 H -1.2331 -0.7449 -3.8127 0
M  V30 32 H -1.465 -2.4082 -3.2362 0
M  V30 33 H -2.8429 -0.0924 -2.3419 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 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 11 12
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 6 22
M  V30 23 1 7 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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 6 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04426

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

>  <SYNONYMS>


$$$$
DB04429
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 -3.2981 1.6882 -0.1606 0
M  V30 2 C -2.1317 1.3639 0.0364 0
M  V30 3 C -1.3324 2.005 1.0989 0
M  V30 4 C -1.4182 0.3546 -0.8171 0
M  V30 5 C -0.018 1.5815 1.2992 0
M  V30 6 C -1.8676 3.0436 1.8661 0
M  V30 7 C -0.3925 -0.3607 0.0514 0 CFG=2
M  V30 8 O 0.5658 0.5669 0.5886 0
M  V30 9 C 0.7783 2.2214 2.2472 0
M  V30 10 C -1.0734 3.6688 2.8281 0
M  V30 11 C 0.3454 -1.414 -0.7555 0
M  V30 12 C 0.2489 3.2614 3.0146 0
M  V30 13 C 1.4216 -1.0733 -1.5924 0
M  V30 14 C -0.0683 -2.7548 -0.7018 0
M  V30 15 C 2.0761 -2.0493 -2.3478 0
M  V30 16 C 0.5854 -3.7297 -1.4573 0
M  V30 17 C 1.6512 -3.3708 -2.2724 0
M  V30 18 O 2.26 -4.3555 -2.9921 0
M  V30 19 H -2.1512 -0.3558 -1.2152 0
M  V30 20 H -0.9527 0.8911 -1.652 0
M  V30 21 H -2.8925 3.3733 1.709 0
M  V30 22 H -0.8809 -0.8568 0.9034 0
M  V30 23 H 1.8076 1.9052 2.3965 0
M  V30 24 H -1.4826 4.4798 3.4263 0
M  V30 25 H 0.8689 3.7549 3.7596 0
M  V30 26 H 1.7595 -0.0406 -1.6563 0
M  V30 27 H -0.9034 -3.0529 -0.0714 0
M  V30 28 H 2.9073 -1.7596 -2.9825 0
M  V30 29 H 0.2634 -4.7662 -1.4105 0
M  V30 30 H 2.9848 -3.9609 -3.504 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 2 9 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 17 18
M  V30 18 1 7 8
M  V30 19 1 10 12
M  V30 20 1 16 17
M  V30 21 1 4 19
M  V30 22 1 4 20
M  V30 23 1 6 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 13 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 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>
DB04429

>  <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=CC=C2O1

>  <SYNONYMS>


$$$$
DB04430
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 N 3.6662 -3.746 4.9439 0
M  V30 2 C 3.5743 -3.2763 3.8858 0
M  V30 3 C 3.408 -2.6845 2.5976 0
M  V30 4 C 4.5254 -2.7295 1.7018 0
M  V30 5 C 2.2159 -2.1225 2.3034 0
M  V30 6 N 5.705 -3.3237 2.0847 0
M  V30 7 N 4.5865 -2.2357 0.4466 0
M  V30 8 N 1.8376 -1.5021 1.135 0
M  V30 9 N 6.5422 -3.2139 1.0642 0
M  V30 10 N 5.8475 -2.5696 0.1227 0
M  V30 11 C 0.6155 -0.9066 0.7863 0
M  V30 12 C -0.4932 -0.8435 1.6337 0
M  V30 13 C 0.4876 -0.3381 -0.488 0
M  V30 14 C -1.687 -0.2338 1.2194 0
M  V30 15 C -0.7042 0.273 -0.9002 0
M  V30 16 C -1.8127 0.3296 -0.0548 0
M  V30 17 N -3.0175 0.9579 -0.4087 0
M  V30 18 C -3.31 1.9854 -1.3225 0
M  V30 19 C -2.369 2.9415 -1.7211 0
M  V30 20 C -4.5876 2.0375 -1.8991 0
M  V30 21 C -2.6945 3.9272 -2.6581 0
M  V30 22 C -4.9171 3.0196 -2.8378 0
M  V30 23 C -3.9689 3.9652 -3.2172 0
M  V30 24 H 1.4328 -2.1431 3.0574 0
M  V30 25 H 2.564 -1.4744 0.4151 0
M  V30 26 H 6.2551 -2.3484 -0.7821 0
M  V30 27 H -0.463 -1.2583 2.6355 0
M  V30 28 H 1.3202 -0.3671 -1.1866 0
M  V30 29 H -2.5196 -0.1942 1.9177 0
M  V30 30 H -0.7605 0.6747 -1.9081 0
M  V30 31 H -3.8289 0.6056 0.0859 0
M  V30 32 H -1.3764 2.9521 -1.2793 0
M  V30 33 H -5.3391 1.3 -1.6287 0
M  V30 34 H -1.9516 4.6668 -2.9445 0
M  V30 35 H -5.9124 3.0412 -3.2737 0
M  V30 36 H -4.2223 4.7306 -3.9458 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 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 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 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 9 10
M  V30 24 1 15 16
M  V30 25 1 22 23
M  V30 26 1 5 24
M  V30 27 1 8 25
M  V30 28 1 10 26
M  V30 29 1 12 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 17 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 21 34
M  V30 37 1 22 35
M  V30 38 1 23 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04430

>  <SMILES>
N#C\C(=C\NC1=CC=C(NC2=CC=CC=C2)C=C1)C1=NNN=N1

>  <SYNONYMS>


$$$$
DB04432
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 F -3.4113 -0.5547 -3.5702 0
M  V30 2 C -2.0875 -0.5708 -3.3573 0
M  V30 3 C -1.5807 -0.4541 -2.065 0
M  V30 4 C -1.2085 -0.7015 -4.4314 0
M  V30 5 O -2.5109 -0.2907 -1.0401 0
M  V30 6 N -0.2564 -0.4519 -1.7785 0
M  V30 7 C 0.1566 -0.7337 -4.1485 0
M  V30 8 C -1.7125 -0.8676 -5.8294 0
M  V30 9 C -2.0435 -0.3912 0.248 0
M  V30 10 C 0.5888 -0.6078 -2.8298 0
M  V30 11 F 1.0428 -0.8898 -5.1424 0
M  V30 12 C -2.1754 0.723 1.0781 0
M  V30 13 C -1.5206 -1.5853 0.7458 0
M  V30 14 O 1.9677 -0.6554 -2.6212 0
M  V30 15 C -1.7298 0.6635 2.4061 0
M  V30 16 C -1.0781 -1.6509 2.066 0
M  V30 17 C 2.3982 -0.6929 -1.3171 0
M  V30 18 C -1.8145 1.8433 3.2695 0
M  V30 19 C -1.1763 -0.53 2.8922 0
M  V30 20 C 2.2036 0.3866 -0.4559 0
M  V30 21 C 3.0872 -1.8259 -0.8859 0
M  V30 22 N -2.936 2.0755 3.9142 0 CHG=1
M  V30 23 N -0.7756 2.636 3.3767 0
M  V30 24 C 2.6144 0.2881 0.8758 0
M  V30 25 C 3.5359 -1.9053 0.4332 0
M  V30 26 C 2.2762 1.3752 1.8364 0
M  V30 27 C 3.2893 -0.8544 1.3201 0
M  V30 28 N 1.1353 2.0035 1.7779 0
M  V30 29 N 3.1501 1.7246 2.8106 0
M  V30 30 H -1.8606 -1.9289 -6.0511 0
M  V30 31 H -1.0051 -0.4505 -6.5537 0
M  V30 32 H -2.6628 -0.3417 -5.9695 0
M  V30 33 H -2.6041 1.6378 0.675 0
M  V30 34 H -1.4411 -2.461 0.106 0
M  V30 35 H -0.6504 -2.5768 2.4458 0
M  V30 36 H -0.8103 -0.5954 3.9155 0
M  V30 37 H 1.716 1.2821 -0.8286 0
M  V30 38 H 3.2668 -2.65 -1.5721 0
M  V30 39 H -3.7168 1.4364 3.806 0
M  V30 40 H -3.0519 2.873 4.5228 0
M  V30 41 H -0.7519 3.4733 3.935 0
M  V30 42 H 0.0797 2.4229 2.8304 0
M  V30 43 H 4.063 -2.7943 0.7725 0
M  V30 44 H 3.6046 -0.9502 2.3555 0
M  V30 45 H 0.6129 1.6129 0.9722 0
M  V30 46 H 4.0975 1.3652 2.8335 0
M  V30 47 H 2.9552 2.5282 3.3914 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 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 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 1 15 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 7 10
M  V30 30 1 16 19
M  V30 31 1 25 27
M  V30 32 1 8 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 16 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 25 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 48 1 29 46
M  V30 49 1 29 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04432

>  <SMILES>
CC1=C(F)C(OC2=CC(=CC=C2)C(N)=N)=[NH+]C(OC2=CC=CC(=C2)C(N)=N)=C1F

>  <SYNONYMS>


$$$$
DB04433
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 O 0.0783 -2.5106 1.4116 0
M  V30 2 C -0.1166 -2.0665 0.285 0
M  V30 3 N -0.3214 -2.8726 -0.8161 0
M  V30 4 C -0.049 -0.5586 -0.0839 0 CFG=1
M  V30 5 C -0.2449 -2.3637 -2.1808 0 CFG=2
M  V30 6 C -0.6241 -4.2816 -0.7733 0
M  V30 7 N -1.0151 -0.2869 -1.1586 0
M  V30 8 C -0.3021 0.3221 1.1434 0
M  V30 9 C -1.0971 -1.0923 -2.2791 0
M  V30 10 C -0.6849 -3.5358 -3.0552 0
M  V30 11 C -1.369 -4.5009 -2.0814 0
M  V30 12 C 0.041 1.7917 0.8874 0
M  V30 13 O -1.6907 -0.7238 -3.2854 0
M  V30 14 C -0.2175 2.6468 2.1264 0
M  V30 15 N 0.0903 4.0394 1.824 0
M  V30 16 C 1.256 4.5091 2.0652 0
M  V30 17 N 2.3387 3.8921 2.5702 0
M  V30 18 N 1.5071 5.7982 1.7863 0
M  V30 19 H 0.9538 -0.3728 -0.4884 0
M  V30 20 H 0.7927 -2.0812 -2.396 0
M  V30 21 H 0.323 -4.8308 -0.7525 0
M  V30 22 H -1.2113 -4.5384 0.1125 0
M  V30 23 H -1.4966 0.602 -1.2196 0
M  V30 24 H -1.3513 0.2347 1.4539 0
M  V30 25 H 0.305 -0.0325 1.9857 0
M  V30 26 H 0.1993 -4.0257 -3.4808 0
M  V30 27 H -1.3421 -3.2544 -3.8828 0
M  V30 28 H -1.3333 -5.5404 -2.4186 0
M  V30 29 H -2.4212 -4.2137 -1.9647 0
M  V30 30 H 1.0941 1.8758 0.5923 0
M  V30 31 H -0.5506 2.1832 0.0516 0
M  V30 32 H 0.3335 2.269 2.9948 0
M  V30 33 H -1.2783 2.5876 2.3969 0
M  V30 34 H 2.307 2.9171 2.8243 0
M  V30 35 H 3.1509 4.4154 2.8542 0
M  V30 36 H 2.4306 6.1946 1.7798 0
M  V30 37 H 0.7459 6.3344 1.3917 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 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 19 1 10 11
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 8 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 14 32
M  V30 34 1 14 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 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>
DB04433

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O

>  <SYNONYMS>
Cyclo-(L-arginine-L-proline) inhibitor

$$$$
DB04434
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 N -0.5598 -0.4798 -2.1606 0
M  V30 2 C -0.8712 -1.78 -2.3428 0
M  V30 3 C -0.6385 0.0344 -0.9093 0
M  V30 4 C -1.3042 -2.6354 -1.3101 0
M  V30 5 C -0.7748 -2.3389 -3.6073 0
M  V30 6 C -0.3066 1.4538 -0.7942 0
M  V30 7 C -1.0791 -0.7309 0.1605 0
M  V30 8 N -1.6213 -3.9351 -1.4949 0
M  V30 9 C -1.4039 -2.0715 -0.052 0
M  V30 10 C -1.0922 -3.6775 -3.8262 0
M  V30 11 C 0.1904 2.2044 0.2051 0
M  V30 12 C -0.4843 2.3472 -1.988 0
M  V30 13 C -1.5077 -4.4291 -2.745 0
M  V30 14 N 0.3011 3.5233 -0.1977 0
M  V30 15 C 0.6541 1.7979 1.5441 0
M  V30 16 N -0.1003 3.7157 -1.531 0
M  V30 17 N 1.2849 0.6031 1.6435 0
M  V30 18 C 0.466 2.6278 2.6462 0
M  V30 19 C 1.7417 0.2143 2.8571 0
M  V30 20 C 0.9373 2.2154 3.8891 0
M  V30 21 C 1.5863 0.9913 3.9989 0
M  V30 22 C 2.4347 -1.1125 2.9343 0
M  V30 23 H -0.443 -1.7182 -4.4352 0
M  V30 24 H -1.1782 -0.3119 1.1555 0
M  V30 25 H -1.7396 -2.6837 0.7801 0
M  V30 26 H -1.0148 -4.116 -4.8144 0
M  V30 27 H -1.524 2.351 -2.334 0
M  V30 28 H 0.1704 2.0552 -2.8158 0
M  V30 29 H -1.7682 -5.4779 -2.8557 0
M  V30 30 H 0.9797 4.1312 0.2579 0
M  V30 31 H -0.9396 4.2991 -1.5593 0
M  V30 32 H -0.0506 3.577 2.5486 0
M  V30 33 H 0.7988 2.8439 4.7642 0
M  V30 34 H 1.9628 0.6523 4.9586 0
M  V30 35 H 2.4677 -1.5926 1.9509 0
M  V30 36 H 3.463 -0.9822 3.2852 0
M  V30 37 H 1.9014 -1.7781 3.6202 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 2 4 8
M  V30 8 1 4 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 11 15
M  V30 15 1 12 16
M  V30 16 2 15 17
M  V30 17 1 15 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 2 7 9
M  V30 23 2 10 13
M  V30 24 1 14 16
M  V30 25 1 20 21
M  V30 26 1 5 23
M  V30 27 1 7 24
M  V30 28 1 9 25
M  V30 29 1 10 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 18 32
M  V30 36 1 20 33
M  V30 37 1 21 34
M  V30 38 1 22 35
M  V30 39 1 22 36
M  V30 40 1 22 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04434

>  <SMILES>
CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1

>  <SYNONYMS>


$$$$
DB04436
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 F -2.4524 -2.8484 0.9488 0
M  V30 2 C -1.8635 -1.644 0.9623 0
M  V30 3 C -1.7452 -0.9266 2.1491 0
M  V30 4 C -1.3626 -1.1309 -0.232 0
M  V30 5 O -2.2381 -1.4627 3.3033 0
M  V30 6 C -1.1283 0.3204 2.1472 0
M  V30 7 C -0.7249 0.1175 -0.2479 0
M  V30 8 C -0.6229 0.8405 0.951 0
M  V30 9 C -0.1484 0.6708 -1.5327 0
M  V30 10 C 1.3772 0.6333 -1.6258 0 CFG=2
M  V30 11 N 1.924 -0.7474 -1.2877 0 CHG=1
M  V30 12 C 2.1371 1.6888 -0.7763 0
M  V30 13 O 3.1694 1.1444 -0.2603 0
M  V30 14 O 1.6589 2.8391 -0.7017 0 CHG=-1
M  V30 15 H -1.489 -1.7171 -1.1376 0
M  V30 16 H -2.1217 -0.8232 4.0253 0
M  V30 17 H -1.029 0.9047 3.0578 0
M  V30 18 H -0.1526 1.826 0.9668 0
M  V30 19 H -0.5172 1.696 -1.6646 0
M  V30 20 H -0.5626 0.1038 -2.3772 0
M  V30 21 H 1.6824 0.8118 -2.6641 0
M  V30 22 H 2.8544 -0.479 -0.877 0
M  V30 23 H 1.4337 -1.1767 -0.4986 0
M  V30 24 H 2.0669 -1.3731 -2.0771 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 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 8 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>
DB04436

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

>  <SYNONYMS>
3-fluoro-L-tyrosine; L-m-Fluorotyrosine

$$$$
DB04437
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 2.2666 2.5907 0.5663 0
M  V30 2 C 0.66 2.9258 -0.2318 0
M  V30 3 C 3.074 1.5494 -0.7161 0
M  V30 4 C -0.0836 1.6286 -0.4981 0
M  V30 5 C 3.291 2.2084 -2.0876 0 CFG=2
M  V30 6 O -0.1647 1.1614 -1.6308 0
M  V30 7 N -0.5944 1.0511 0.6531 0
M  V30 8 N 3.8523 1.2421 -3.0666 0
M  V30 9 C 4.2358 3.4042 -1.9582 0
M  V30 10 C -1.3162 -0.1635 0.7085 0
M  V30 11 O 3.9129 4.5816 -1.9247 0
M  V30 12 O 5.5368 3.0489 -1.8428 0
M  V30 13 C -1.1659 -1.0371 1.8137 0
M  V30 14 C -2.2275 -0.4714 -0.2971 0
M  V30 15 C -1.9552 -2.2152 1.8921 0
M  V30 16 C -0.2377 -0.8089 2.8589 0
M  V30 17 C -2.9945 -1.6358 -0.2272 0
M  V30 18 N -1.8295 -3.0576 2.95 0
M  V30 19 C -2.8717 -2.5176 0.8685 0
M  V30 20 C -0.1253 -1.6897 3.926 0
M  V30 21 C -3.9055 -1.9386 -1.2503 0
M  V30 22 C -0.9429 -2.7927 3.9279 0
M  V30 23 N -3.6372 -3.6391 0.9162 0
M  V30 24 C -4.6735 -3.0908 -1.1809 0
M  V30 25 C -4.5042 -3.9041 -0.0833 0
M  V30 26 H 0.7921 3.4847 -1.1617 0
M  V30 27 H 0.0622 3.55 0.4407 0
M  V30 28 H 4.0401 1.249 -0.2927 0
M  V30 29 H 2.4874 0.63 -0.8196 0
M  V30 30 H 2.3497 2.5673 -2.5136 0
M  V30 31 H -0.3352 1.4791 1.5342 0
M  V30 32 H 3.2987 0.3863 -3.0605 0
M  V30 33 H 4.7969 0.9915 -2.7663 0
M  V30 34 H 6.0046 3.9092 -1.797 0
M  V30 35 H -2.3594 0.2024 -1.1412 0
M  V30 36 H 0.4288 0.0485 2.8487 0
M  V30 37 H 0.5844 -1.5206 4.7273 0
M  V30 38 H -4.0183 -1.2791 -2.108 0
M  V30 39 H -0.9091 -3.5229 4.731 0
M  V30 40 H -5.3816 -3.3454 -1.9605 0
M  V30 41 H -5.0742 -4.8213 0.0329 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 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 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 2 13 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 1 21 24
M  V30 24 1 23 25
M  V30 25 1 17 19
M  V30 26 2 20 22
M  V30 27 2 24 25
M  V30 28 1 2 26
M  V30 29 1 2 27
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 5 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 12 34
M  V30 37 1 14 35
M  V30 38 1 16 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 42 1 24 40
M  V30 43 1 25 41
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>
DB04437

>  <SMILES>
N[C@@H](CSCC(=O)NC1=CC2=C(N=CC=C2)C2=C1C=CC=N2)C(O)=O

>  <SYNONYMS>


$$$$
DB04438
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 Br 5.7568 4.8505 -1.0672 0
M  V30 2 C 4.4809 3.8753 -0.1296 0
M  V30 3 C 3.6732 2.9746 -0.7038 0
M  V30 4 C 2.6463 2.1621 -0.0625 0
M  V30 5 C 2.3379 2.2138 1.4004 0
M  V30 6 C 1.9158 1.3009 -0.7914 0
M  V30 7 O 2.9261 2.9432 2.1921 0
M  V30 8 N 1.3471 1.3817 1.8395 0
M  V30 9 N 0.9187 0.4938 -0.2686 0
M  V30 10 C 0.6115 0.5142 1.0804 0
M  V30 11 C 0.225 -0.4275 -1.167 0 CFG=2
M  V30 12 O -0.2591 -0.1702 1.6198 0
M  V30 13 O -1.1953 -0.358 -0.975 0
M  V30 14 C 0.6142 -1.8865 -0.9949 0
M  V30 15 C -1.7428 -1.6765 -1.2359 0 CFG=1
M  V30 16 C -0.5653 -2.5675 -1.6476 0 CFG=1
M  V30 17 C -2.4268 -2.2011 0.0284 0
M  V30 18 O -0.3603 -2.5244 -3.0622 0
M  V30 19 O -3.5841 -1.4272 0.3046 0
M  V30 20 P -3.7265 -0.8262 1.7806 0
M  V30 21 O -3.4866 -1.7633 2.9129 0
M  V30 22 O -5.185 -0.1763 1.778 0
M  V30 23 O -2.8007 0.4695 1.7727 0
M  V30 24 H 4.4733 4.1244 0.9242 0
M  V30 25 H 3.7852 2.8227 -1.7773 0
M  V30 26 H 2.0867 1.2055 -1.8617 0
M  V30 27 H 1.1364 1.418 2.8249 0
M  V30 28 H 0.402 -0.114 -2.2043 0
M  V30 29 H 0.6722 -2.1654 0.0628 0
M  V30 30 H 1.5764 -2.1057 -1.4674 0
M  V30 31 H -2.4755 -1.5618 -2.0424 0
M  V30 32 H -0.673 -3.6166 -1.3579 0
M  V30 33 H -1.7403 -2.1811 0.8805 0
M  V30 34 H -2.7551 -3.2351 -0.1179 0
M  V30 35 H -1.1436 -2.915 -3.4907 0
M  V30 36 H -5.4035 0.1694 2.6601 0
M  V30 37 H -1.8499 0.2135 1.7501 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 3 4
M  V30 4 1 4 5
M  V30 5 2 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 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 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 10
M  V30 24 1 15 16
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 11 28
M  V30 30 1 14 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 18 35
M  V30 37 1 22 36
M  V30 38 1 23 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 11 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04438

>  <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(\C=C\Br)C(=O)NC1=O

>  <SYNONYMS>
Bvdu 5'-monophosphate; BVDU-MP

$$$$
DB04440
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 0.4817 1.3655 1.1244 0
M  V30 2 C -0.5303 0.3736 0.792 0 CFG=1
M  V30 3 C 1.6454 0.661 1.6134 0 CFG=1
M  V30 4 N -0.8663 0.5035 -0.6152 0
M  V30 5 C 0.0506 -0.9992 1.155 0 CFG=1
M  V30 6 C 1.5476 -0.7525 1.0566 0 CFG=2
M  V30 7 C 2.8993 1.4005 1.1573 0
M  V30 8 C -1.8663 -0.1843 -1.2478 0
M  V30 9 C -0.2824 1.3192 -1.5477 0
M  V30 10 O -0.278 -1.3468 2.5118 0
M  V30 11 O 2.2648 -1.7211 1.8125 0
M  V30 12 O 2.9341 2.7021 1.7369 0
M  V30 13 N -2.7056 -1.0866 -0.7134 0
M  V30 14 C -1.8162 0.2415 -2.5659 0
M  V30 15 N -0.818 1.1683 -2.742 0
M  V30 16 C -3.5589 -1.564 -1.6427 0
M  V30 17 C -2.7444 -0.3272 -3.4309 0
M  V30 18 N -3.6259 -1.2446 -2.9542 0
M  V30 19 H -1.4321 0.6147 1.3659 0
M  V30 20 H 1.598 0.6702 2.7097 0
M  V30 21 H -0.2827 -1.8274 0.5236 0
M  V30 22 H 1.8662 -0.7963 0.0083 0
M  V30 23 H 3.8063 0.8694 1.4598 0
M  V30 24 H 2.9097 1.5281 0.0699 0
M  V30 25 H 0.5236 2.0025 -1.31 0
M  V30 26 H 0.4135 -1.984 2.7876 0
M  V30 27 H 3.2179 -1.5422 1.7166 0
M  V30 28 H 2.0427 3.0837 1.6187 0
M  V30 29 H -4.2811 -2.2977 -1.2954 0
M  V30 30 H -2.8048 -0.0756 -4.4816 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 5 6
M  V30 19 1 14 15
M  V30 20 1 17 18
M  V30 21 1 2 19
M  V30 22 1 3 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 9 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 16 29
M  V30 32 1 17 30
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>
DB04440

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=CN=CN=C23)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>
N-D-Ribosylpurine; Purine nucleoside; Purine riboside

$$$$
DB04441
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 1.6066 -0.0802 4.8259 0
M  V30 2 C 0.5525 -0.1457 3.9967 0
M  V30 3 N -0.625 -0.4938 4.5609 0
M  V30 4 N 0.7981 0.1521 2.7037 0
M  V30 5 C -1.7189 -0.57 3.7732 0
M  V30 6 C -0.3168 0.0572 1.9648 0
M  V30 7 N -2.9178 -0.9234 4.3497 0
M  V30 8 C -1.5845 -0.285 2.4045 0
M  V30 9 N -0.4558 0.2716 0.6206 0
M  V30 10 N -2.4865 -0.2722 1.36 0
M  V30 11 C -1.7758 0.0789 0.3084 0
M  V30 12 C 0.6154 0.6163 -0.2918 0 CFG=2
M  V30 13 O 0.0894 1.4718 -1.3357 0
M  V30 14 C 1.2241 -0.5995 -0.994 0 CFG=2
M  V30 15 C 0.7047 1.0833 -2.5855 0 CFG=1
M  V30 16 O 2.2489 -1.251 -0.253 0
M  V30 17 C 1.7761 0.043 -2.2543 0 CFG=1
M  V30 18 C -0.3825 0.546 -3.5189 0
M  V30 19 O 3.0171 0.6846 -1.9032 0
M  V30 20 O 0.1859 0.1427 -4.7556 0
M  V30 21 H -3.7444 -0.9831 3.7723 0
M  V30 22 H -2.9372 -1.1142 5.3389 0
M  V30 23 H -2.1641 0.2075 -0.6936 0
M  V30 24 H 1.3633 1.1899 0.2686 0
M  V30 25 H 0.4549 -1.3384 -1.247 0
M  V30 26 H 1.1603 1.9759 -3.0293 0
M  V30 27 H 3.0435 -0.6833 -0.3408 0
M  V30 28 H 1.993 -0.678 -3.0469 0
M  V30 29 H -0.9056 -0.3063 -3.0725 0
M  V30 30 H -1.1308 1.324 -3.7064 0
M  V30 31 H 3.3796 1.0685 -2.7239 0
M  V30 32 H -0.5504 -0.1024 -5.3452 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>
DB04441

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=C(F)N=C23)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>
2-(6-amino-2-fluoro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol; 6-amino-2-fluoro-9-β-D-ribofuranosylpurine

$$$$
DB04442
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 0.5514 1.5762 -3.0754 0
M  V30 2 C 1.6698 1.0619 -3.0714 0
M  V30 3 N 2.5598 1.2536 -4.1036 0
M  V30 4 C 2.1379 0.1885 -1.9364 0
M  V30 5 C 3.8139 0.7019 -4.1441 0
M  V30 6 C 1.3194 -0.092 -0.8065 0
M  V30 7 C 3.3758 -0.3351 -2.013 0
M  V30 8 C 4.2398 -0.0753 -3.1424 0
M  V30 9 N 1.5508 -0.8287 0.2671 0
M  V30 10 N 0.0555 0.4558 -0.7352 0
M  V30 11 C 0.4203 -0.752 1.0352 0
M  V30 12 C -0.5402 0.046 0.4301 0
M  V30 13 C 0.1379 -1.3428 2.2734 0
M  V30 14 C -1.7955 0.3002 0.9909 0
M  V30 15 C -1.1113 -1.1056 2.8644 0
M  V30 16 C -2.0746 -0.2941 2.2381 0
M  V30 17 C -3.3745 -0.0647 2.8851 0
M  V30 18 N -3.4067 0.4103 4.1111 0 CHG=1
M  V30 19 N -4.4782 -0.3365 2.2236 0
M  V30 20 H 2.2441 1.8416 -4.8664 0
M  V30 21 H 4.4251 0.9265 -5.013 0
M  V30 22 H 3.7685 -0.9732 -1.2246 0
M  V30 23 H 5.2291 -0.5221 -3.1546 0
M  V30 24 H -0.3416 1.0604 -1.4475 0
M  V30 25 H 0.8815 -1.9732 2.7519 0
M  V30 26 H -2.508 0.9454 0.485 0
M  V30 27 H -1.3222 -1.584 3.8201 0
M  V30 28 H -2.5379 0.6323 4.5884 0
M  V30 29 H -4.2695 0.5898 4.6058 0
M  V30 30 H -4.4213 -0.7303 1.2892 0
M  V30 31 H -5.399 -0.1992 2.6169 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 2 6 9
M  V30 9 1 6 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 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 2 11 12
M  V30 21 1 15 16
M  V30 22 1 3 20
M  V30 23 1 5 21
M  V30 24 1 7 22
M  V30 25 1 8 23
M  V30 26 1 10 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 18 28
M  V30 31 1 18 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>
DB04442

>  <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=N2)C2=CC=CNC2=O)C=C1

>  <SYNONYMS>


$$$$
DB04446
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 S -0.4008 -1.1227 1.203 0
M  V30 2 C 0.0174 -1.3579 -0.4466 0
M  V30 3 C -0.2322 0.5774 1.1005 0
M  V30 4 C 0.2861 -0.1428 -1.0783 0
M  V30 5 C 0.0984 -2.5826 -1.1361 0
M  V30 6 C -0.4606 1.4585 2.2369 0
M  V30 7 C 0.1374 0.9644 -0.1707 0
M  V30 8 C 0.6475 -0.1652 -2.4468 0
M  V30 9 C 0.4573 -2.5739 -2.4854 0
M  V30 10 N -0.3197 2.7597 2.1138 0 CHG=1
M  V30 11 N -0.81 0.9205 3.3845 0
M  V30 12 C 0.7294 -1.3788 -3.1357 0
M  V30 13 H -0.1131 -3.523 -0.6338 0
M  V30 14 H 0.3072 1.9844 -0.491 0
M  V30 15 H 0.8648 0.7603 -2.9753 0
M  V30 16 H 0.5238 -3.5136 -3.0307 0
M  V30 17 H -0.0512 3.1816 1.2341 0
M  V30 18 H -0.4732 3.3898 2.8893 0
M  V30 19 H -0.9107 -0.089 3.4473 0
M  V30 20 H -0.9864 1.462 4.2185 0
M  V30 21 H 1.0079 -1.3862 -4.1877 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 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 4 7
M  V30 13 1 9 12
M  V30 14 1 5 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 19 1 10 18
M  V30 20 1 11 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04446

>  <SMILES>
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2

>  <SYNONYMS>


$$$$
DB04447
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 1.2332 1.3977 2.8793 0
M  V30 2 C 0.8086 0.177 1.5897 0
M  V30 3 C -0.2969 0.6676 0.6473 0 CFG=2
M  V30 4 O -1.5195 0.8352 1.3842 0
M  V30 5 C -0.5937 -0.3212 -0.5027 0 CFG=1
M  V30 6 O -1.7334 0.2108 -1.2106 0
M  V30 7 C 0.5826 -0.4962 -1.4693 0
M  V30 8 S 0.1482 -1.6573 -2.81 0
M  V30 9 H 1.33 2.4628 2.0709 0
M  V30 10 H 0.4989 -0.74 2.1012 0
M  V30 11 H 1.731 -0.028 1.0414 0
M  V30 12 H -0.0448 1.6489 0.2265 0
M  V30 13 H -2.2117 0.9549 0.7013 0
M  V30 14 H -0.9077 -1.2844 -0.0817 0
M  V30 15 H -1.8378 -0.3312 -2.0173 0
M  V30 16 H 0.8358 0.4595 -1.9391 0
M  V30 17 H 1.4693 -0.8883 -0.9661 0
M  V30 18 H 0.0647 -2.7594 -2.0484 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>
DB04447

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

>  <SYNONYMS>
2,3-dihydroxy-1,4-dithiobutane

$$$$
DB04448
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 0.7171 -0.0796 2.3122 0
M  V30 2 C 0.6977 0.2102 1.003 0
M  V30 3 C -0.3836 -0.2117 0.219 0
M  V30 4 C 1.7588 0.9255 0.4608 0
M  V30 5 C -0.3787 0.1047 -1.1474 0
M  V30 6 C -1.4944 -0.9816 0.8785 0
M  V30 7 C 1.7401 1.226 -0.8926 0
M  V30 8 C 0.6831 0.8234 -1.702 0
M  V30 9 O -2.5145 -1.3371 -0.0472 0
M  V30 10 F 2.7556 1.9147 -1.4293 0
M  V30 11 H 2.5857 1.2429 1.0842 0
M  V30 12 H -1.2025 -0.207 -1.7869 0
M  V30 13 H -1.0964 -1.904 1.314 0
M  V30 14 H -1.9498 -0.3716 1.6657 0
M  V30 15 H 0.6903 1.0702 -2.7592 0
M  V30 16 H -3.1859 -1.8266 0.4571 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 7 10
M  V30 10 1 7 8
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04448

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

>  <SYNONYMS>


$$$$
DB04449
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 0.3895 2.183 2.4952 0
M  V30 2 C -0.2697 1.6224 1.4345 0
M  V30 3 C 1.5217 1.4929 3.0032 0
M  V30 4 C -1.3779 2.3222 0.9515 0
M  V30 5 C 0.0775 0.417 0.813 0
M  V30 6 O -1.7603 3.5084 1.5243 0
M  V30 7 C -2.1245 1.8319 -0.12 0
M  V30 8 C -0.6628 -0.0759 -0.2786 0
M  V30 9 O -3.2002 2.5709 -0.5356 0
M  V30 10 C -1.7797 0.6349 -0.7355 0
M  V30 11 C -0.3247 -1.352 -0.9234 0
M  V30 12 C 0.9304 -1.7163 -1.2336 0
M  V30 13 C 1.2908 -3.0128 -1.8762 0
M  V30 14 O 2.3493 -3.5806 -1.1435 0
M  V30 15 O 1.7506 -2.7951 -3.1878 0
M  V30 16 H 1.2417 0.5097 3.3952 0
M  V30 17 H 1.9258 2.0789 3.8343 0
M  V30 18 H 2.3064 1.408 2.2443 0
M  V30 19 H 0.9202 -0.1656 1.1713 0
M  V30 20 H -2.5465 3.7877 1.0173 0
M  V30 21 H -3.6128 2.1149 -1.2889 0
M  V30 22 H -2.3612 0.2546 -1.5697 0
M  V30 23 H -1.1627 -2.0018 -1.1656 0
M  V30 24 H 1.7638 -1.0566 -1.0056 0
M  V30 25 H 0.4489 -3.7123 -1.899 0
M  V30 26 H 2.4331 -4.4817 -1.4957 0
M  V30 27 H 2.2238 -1.9478 -3.1775 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 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 8 10
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 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 26 1 14 26
M  V30 27 1 15 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04449

>  <SMILES>
COC1=CC(\C=C\C(O)O)=CC(O)=C1O

>  <SYNONYMS>


$$$$
DB04450
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.7468 0.238 1.9057 0
M  V30 2 C -1.8191 0.1714 0.0766 0 CFG=2
M  V30 3 C -0.4006 1.4508 2.1332 0
M  V30 4 O -1.8756 1.4884 -0.467 0
M  V30 5 C -3.0631 -0.639 -0.337 0 CFG=2
M  V30 6 C 0.9526 1.0594 1.5364 0
M  V30 7 C -1.8824 1.494 -1.9079 0 CFG=1
M  V30 8 O -3.0242 -1.9926 0.1411 0
M  V30 9 C -3.1338 -0.6839 -1.8639 0 CFG=2
M  V30 10 C 1.5359 -0.2343 2.1122 0
M  V30 11 C -3.0923 0.7247 -2.46 0 CFG=2
M  V30 12 C -1.8965 2.9632 -2.3492 0
M  V30 13 O -4.3407 -1.3389 -2.2868 0
M  V30 14 C 2.9367 -0.5046 1.5552 0
M  V30 15 O -3.0094 0.612 -3.8843 0
M  V30 16 O -2.9764 3.6615 -1.7263 0
M  V30 17 C 3.518 -1.8008 2.1242 0
M  V30 18 C 4.9581 -2.0655 1.6801 0
M  V30 19 C 5.0962 -2.3193 0.1869 0
M  V30 20 H -0.91 -0.339 -0.2619 0
M  V30 21 H -0.2871 1.5997 3.2129 0
M  V30 22 H -0.7243 2.4126 1.7213 0
M  V30 23 H -3.9848 -0.181 0.0456 0
M  V30 24 H 0.8825 0.9848 0.4452 0
M  V30 25 H 1.6534 1.8803 1.7365 0
M  V30 26 H -0.9509 1.0428 -2.274 0
M  V30 27 H -2.9016 -1.9301 1.1099 0
M  V30 28 H -2.314 -1.2917 -2.2679 0
M  V30 29 H 0.8877 -1.0841 1.871 0
M  V30 30 H 1.5838 -0.1601 3.2054 0
M  V30 31 H -4.0284 1.246 -2.2243 0
M  V30 32 H -0.9732 3.4594 -2.0318 0
M  V30 33 H -1.9885 3.0664 -3.4342 0
M  V30 34 H -4.3918 -2.1525 -1.7445 0
M  V30 35 H 3.5985 0.3343 1.8023 0
M  V30 36 H 2.8813 -0.5654 0.4625 0
M  V30 37 H -3.7502 0.0232 -4.1357 0
M  V30 38 H -2.906 3.4575 -0.7739 0
M  V30 39 H 2.8833 -2.6483 1.8377 0
M  V30 40 H 3.5015 -1.7504 3.2201 0
M  V30 41 H 5.5984 -1.2234 1.9679 0
M  V30 42 H 5.3309 -2.9451 2.2184 0
M  V30 43 H 6.1277 -2.5974 -0.0523 0
M  V30 44 H 4.4419 -3.1353 -0.1353 0
M  V30 45 H 4.8508 -1.4269 -0.3962 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 5 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 10 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 9 11
M  V30 20 1 2 20
M  V30 21 1 3 21
M  V30 22 1 3 22
M  V30 23 1 5 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 10 29
M  V30 30 1 10 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 13 34
M  V30 35 1 14 35
M  V30 36 1 14 36
M  V30 37 1 15 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 18 42
M  V30 43 1 19 43
M  V30 44 1 19 44
M  V30 45 1 19 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 5 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04450

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

>  <SYNONYMS>


$$$$
DB04451
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 2.9605 0.0 1.9469 0
M  V30 2 C 1.8661 -0.5313 1.85 0
M  V30 3 O 1.6437 -1.6958 2.4838 0
M  V30 4 N 0.7889 -0.0739 1.1458 0
M  V30 5 C -0.5135 -0.7375 1.1025 0
M  V30 6 C 0.856 1.2054 0.4487 0
M  V30 7 C -1.0637 -0.8023 -0.3356 0
M  V30 8 C 0.2841 1.1027 -0.9775 0
M  V30 9 N -1.0773 0.5235 -0.9918 0
M  V30 10 C -1.5756 0.4148 -2.3617 0
M  V30 11 H 2.5007 -1.8588 2.927 0
M  V30 12 H -0.4613 -1.7482 1.5177 0
M  V30 13 H -1.1911 -0.1552 1.7389 0
M  V30 14 H 1.8872 1.572 0.4088 0
M  V30 15 H 0.2735 1.9249 1.0374 0
M  V30 16 H -0.4523 -1.5049 -0.9177 0
M  V30 17 H -2.0828 -1.2052 -0.297 0
M  V30 18 H 0.2622 2.1083 -1.4141 0
M  V30 19 H 0.961 0.4911 -1.589 0
M  V30 20 H -1.6183 1.4027 -2.8336 0
M  V30 21 H -2.5972 0.0188 -2.3677 0
M  V30 22 H -0.9496 -0.2367 -2.9818 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 1 7 9
M  V30 9 1 9 10
M  V30 10 1 8 9
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 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04451

>  <SMILES>
CN1CCN(CC1)C(O)=O

>  <SYNONYMS>


$$$$
DB04452
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 -0.3952 0.5534 0.7116 0
M  V30 2 C 0.465 0.2908 -0.119 0
M  V30 3 N 1.1295 -0.9233 -0.213 0
M  V30 4 N 0.912 1.1617 -1.1023 0
M  V30 5 C 1.0254 -2.0023 0.6865 0
M  V30 6 C 0.391 2.4381 -1.3932 0
M  V30 7 C 1.3734 -3.2768 0.2266 0
M  V30 8 C 0.6442 -1.8515 2.0131 0
M  V30 9 C -0.8962 2.8432 -1.0373 0
M  V30 10 C 1.1935 3.3189 -2.1119 0
M  V30 11 C 1.3266 -4.414 1.0743 0
M  V30 12 C 0.6044 -2.9643 2.8589 0
M  V30 13 C -1.3904 4.1326 -1.3657 0
M  V30 14 C 0.7121 4.5867 -2.4512 0
M  V30 15 C 0.94 -4.2362 2.4207 0
M  V30 16 C 1.6465 -5.7303 0.659 0
M  V30 17 C -0.5598 5.0095 -2.096 0
M  V30 18 C -2.6766 4.6044 -1.0061 0
M  V30 19 N 0.8899 -5.2404 3.309 0
M  V30 20 N 2.0755 -6.0324 -0.6336 0
M  V30 21 C 1.6281 -6.7571 1.6036 0
M  V30 22 N -0.941 6.238 -2.477 0
M  V30 23 N -3.6013 3.8205 -0.3171 0
M  V30 24 C -3.0745 5.869 -1.4399 0
M  V30 25 C 1.2386 -6.4793 2.9048 0
M  V30 26 C -2.1851 6.654 -2.1581 0
M  V30 27 C 1.1948 -7.5731 3.9289 0
M  V30 28 C -2.5903 8.0224 -2.6169 0
M  V30 29 H 1.6189 -1.1009 -1.076 0
M  V30 30 H 1.7802 0.9192 -1.5538 0
M  V30 31 H 1.6842 -3.3948 -0.8058 0
M  V30 32 H 0.3857 -0.8804 2.426 0
M  V30 33 H -1.5428 2.1516 -0.509 0
M  V30 34 H 2.1997 3.0461 -2.4163 0
M  V30 35 H 0.3075 -2.8286 3.8968 0
M  V30 36 H 1.3492 5.2665 -3.0127 0
M  V30 37 H 2.2266 -6.9995 -0.8899 0
M  V30 38 H 1.9164 -5.3836 -1.3894 0
M  V30 39 H 1.9058 -7.7688 1.328 0
M  V30 40 H -4.4716 4.2285 -0.0042 0
M  V30 41 H -3.2975 2.9812 0.1591 0
M  V30 42 H -4.0669 6.2439 -1.2135 0
M  V30 43 H 0.8649 -7.1867 4.8987 0
M  V30 44 H 2.1895 -8.0109 4.0572 0
M  V30 45 H 0.4947 -8.3546 3.6179 0
M  V30 46 H -1.7755 8.5076 -3.1638 0
M  V30 47 H -2.8442 8.6502 -1.757 0
M  V30 48 H -3.4561 7.957 -3.2831 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 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 1 11 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 2 13 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 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 12 15
M  V30 29 1 14 17
M  V30 30 2 21 25
M  V30 31 2 24 26
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 12 35
M  V30 39 1 14 36
M  V30 40 1 20 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 24 42
M  V30 46 1 27 43
M  V30 47 1 27 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 END CTAB
M  END
>  <DATABASE_ID>
DB04452

>  <SMILES>
CC1=NC2=CC=C(NC(=O)NC3=CC4=C(C=C3)N=C(C)C=C4N)C=C2C(N)=C1

>  <SYNONYMS>


$$$$
DB04454
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 1.7575 -1.4517 -0.8402 0
M  V30 2 C 0.6713 -1.6242 -0.2547 0
M  V30 3 O -0.0653 -2.6542 -0.0799 0 CHG=-1
M  V30 4 C -0.0227 -0.3923 0.4114 0 CFG=2
M  V30 5 N -1.4519 -0.8123 0.7532 0 CHG=1
M  V30 6 C -0.0996 0.8819 -0.4199 0
M  V30 7 C 1.2098 1.6589 -0.4373 0
M  V30 8 H 0.4565 -0.214 1.3803 0
M  V30 9 H -1.345 -1.8605 0.7112 0
M  V30 10 H -2.1131 -0.6036 0.0036 0
M  V30 11 H -1.7704 -0.5479 1.6828 0
M  V30 12 H -0.8765 1.5447 -0.0187 0
M  V30 13 H -0.3841 0.6425 -1.4515 0
M  V30 14 H 1.5304 1.9091 0.5789 0
M  V30 15 H 1.0817 2.5953 -0.9899 0
M  V30 16 H 2.0112 1.0966 -0.9228 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 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 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 1 7 16
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>
DB04454

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

>  <SYNONYMS>


$$$$
DB04455
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 -2.1429 -0.0764 1.3006 0
M  V30 2 C -1.136 -0.6995 1.5906 0
M  V30 3 O -1.1051 -1.5114 2.6641 0
M  V30 4 C 0.1956 -0.6828 0.8451 0
M  V30 5 N 0.2874 0.2275 -0.4271 0 CHG=1
M  V30 6 C -0.7283 -0.2137 -1.474 0
M  V30 7 C 1.6893 0.0928 -1.0074 0
M  V30 8 C 0.0397 1.6857 -0.0595 0
M  V30 9 H -1.9962 -1.4604 3.0796 0
M  V30 10 H 0.4207 -1.7004 0.5082 0
M  V30 11 H 0.975 -0.3296 1.529 0
M  V30 12 H -0.5602 0.373 -2.3823 0
M  V30 13 H -0.5749 -1.2776 -1.6755 0
M  V30 14 H -1.7386 -0.033 -1.1028 0
M  V30 15 H 1.8552 -0.9555 -1.2719 0
M  V30 16 H 1.7611 0.7261 -1.8967 0
M  V30 17 H 2.4099 0.4161 -0.2504 0
M  V30 18 H 0.218 2.2977 -0.949 0
M  V30 19 H -0.9934 1.8099 0.2696 0
M  V30 20 H 0.7354 1.9629 0.7376 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 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 6 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 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04455

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

>  <SYNONYMS>


$$$$
DB04457
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 P 4.4601 -0.5668 -0.5668 0
M  V30 2 O 3.877 0.79 -0.3953 0
M  V30 3 O 3.4515 -1.805 -0.5471 0
M  V30 4 O 5.2786 -0.7595 -1.9229 0
M  V30 5 O 5.5459 -0.9611 0.5316 0
M  V30 6 C 2.3304 -1.744 -1.417 0
M  V30 7 C 1.0714 -2.1214 -0.6355 0 CFG=1
M  V30 8 O 0.8257 -1.0966 0.3637 0
M  V30 9 C -0.1711 -2.1767 -1.5328 0 CFG=1
M  V30 10 C -0.5126 -0.6132 0.1687 0 CFG=2
M  V30 11 O -1.0676 -3.187 -1.065 0
M  V30 12 C -0.8225 -0.8353 -1.302 0
M  V30 13 N -0.6181 0.7706 0.5765 0
M  V30 14 C -1.7198 1.3995 1.0688 0
M  V30 15 C 0.3557 1.7354 0.4746 0
M  V30 16 N -2.939 0.9248 1.3674 0
M  V30 17 C -1.3889 2.7204 1.2274 0
M  V30 18 N -0.082 2.9248 0.8461 0
M  V30 19 C -3.8491 1.8351 1.8462 0
M  V30 20 C -2.3927 3.6653 1.7343 0
M  V30 21 N -3.6428 3.1067 2.0262 0
M  V30 22 N -5.0556 1.3042 2.1342 0
M  V30 23 O -2.1573 4.8587 1.8876 0
M  V30 24 H 5.9406 -0.0527 -2.026 0
M  V30 25 H 5.2067 -0.7951 1.4302 0
M  V30 26 H 2.2317 -0.739 -1.8424 0
M  V30 27 H 2.5047 -2.4509 -2.234 0
M  V30 28 H 1.2295 -3.0614 -0.0946 0
M  V30 29 H 0.0574 -2.3868 -2.5817 0
M  V30 30 H -1.171 -1.2054 0.816 0
M  V30 31 H -1.6998 -3.3787 -1.7816 0
M  V30 32 H -1.8991 -0.8209 -1.4982 0
M  V30 33 H -0.3395 -0.0728 -1.9249 0
M  V30 34 H 1.3571 1.5201 0.1211 0
M  V30 35 H -3.215 -0.0428 1.2874 0
M  V30 36 H -5.7606 1.937 2.4949 0
M  V30 37 H -5.2693 0.3213 2.111 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 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 10 12
M  V30 24 1 17 18
M  V30 25 1 20 21
M  V30 26 1 4 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 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 15 34
M  V30 37 1 16 35
M  V30 38 1 22 36
M  V30 39 1 22 37
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>
DB04457

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

>  <SYNONYMS>


$$$$
DB04459
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 Cl -4.0053 0.4255 -1.703 0
M  V30 2 C -2.4765 0.3795 -0.8762 0
M  V30 3 O -2.4065 1.1711 0.2881 0
M  V30 4 C -1.4431 -0.3565 -1.3181 0
M  V30 5 C -1.2843 1.248 1.0519 0
M  V30 6 Cl -1.5421 -1.3255 -2.751 0
M  V30 7 C -0.1871 -0.3334 -0.5525 0
M  V30 8 O -1.234 1.9389 2.0618 0
M  V30 9 C -0.1174 0.4532 0.6048 0
M  V30 10 C 0.9575 -1.0634 -0.9206 0
M  V30 11 C 1.0591 0.5092 1.3708 0
M  V30 12 C 2.1287 -1.0074 -0.1576 0
M  V30 13 C 2.1803 -0.2213 0.988 0
M  V30 14 H 0.9674 -1.6929 -1.8082 0
M  V30 15 H 1.1036 1.1239 2.2691 0
M  V30 16 H 3.0017 -1.581 -0.4624 0
M  V30 17 H 3.0903 -0.177 1.5819 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 2 5 8
M  V30 8 1 5 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 2 7 9
M  V30 14 1 12 13
M  V30 15 1 10 14
M  V30 16 1 11 15
M  V30 17 1 12 16
M  V30 18 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04459

>  <SMILES>
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1

>  <SYNONYMS>


$$$$
DB04460
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 P 1.127 2.7388 -5.9683 0
M  V30 2 O 2.5986 2.5699 -6.0997 0
M  V30 3 O 0.4757 2.2639 -4.5854 0
M  V30 4 O 0.6336 4.2484 -6.1027 0
M  V30 5 O 0.2665 2.0068 -7.0915 0
M  V30 6 C 0.695 0.9143 -4.2168 0
M  V30 7 C -0.0714 0.5883 -2.935 0 CFG=1
M  V30 8 O 0.1831 -0.8014 -2.6022 0
M  V30 9 C 0.3728 1.4503 -1.7386 0 CFG=1
M  V30 10 C 0.7298 -0.8376 -1.2957 0 CFG=2
M  V30 11 O -0.7281 1.7153 -0.871 0
M  V30 12 C 1.3731 0.5298 -1.0572 0 CFG=2
M  V30 13 N 1.7077 -1.8847 -1.2345 0
M  V30 14 C -0.2316 -1.3131 -0.1706 0
M  V30 15 O 1.6885 0.8672 0.285 0
M  V30 16 C 1.5114 -2.7218 -0.1654 0
M  V30 17 O -1.3434 -0.8735 0.09 0
M  V30 18 N 0.374 -2.3558 0.4832 0
M  V30 19 O 2.2624 -3.6408 0.114 0
M  V30 20 C -0.1799 -3.0446 1.6315 0
M  V30 21 C 0.3899 -2.5236 2.9554 0
M  V30 22 C 0.0836 -1.0487 3.2747 0
M  V30 23 C -1.4138 -0.7282 3.4929 0 CFG=2
M  V30 24 N -1.7467 0.7091 3.6657 0
M  V30 25 C -2.0125 -1.4869 4.6849 0
M  V30 26 O -0.8004 1.2794 4.6226 0
M  V30 27 C -1.6072 1.4669 2.429 0
M  V30 28 O -3.1597 -1.9063 4.7625 0
M  V30 29 O -1.1751 -1.6592 5.7291 0
M  V30 30 O -1.8895 2.8219 2.7517 0
M  V30 31 H 1.1949 4.8565 -5.5886 0
M  V30 32 H 0.5877 2.2274 -7.9839 0
M  V30 33 H 0.3628 0.2491 -5.0221 0
M  V30 34 H 1.7687 0.7413 -4.0808 0
M  V30 35 H -1.1474 0.7018 -3.1114 0
M  V30 36 H 0.8112 2.4157 -2.0077 0
M  V30 37 H -1.3289 2.3369 -1.318 0
M  V30 38 H 2.3127 0.5887 -1.6243 0
M  V30 39 H 2.4516 -2.0383 -1.8989 0
M  V30 40 H 2.3879 0.2639 0.5929 0
M  V30 41 H -1.2707 -2.9587 1.6171 0
M  V30 42 H 0.0694 -4.1083 1.5412 0
M  V30 43 H 1.4809 -2.6431 2.9398 0
M  V30 44 H 0.0241 -3.1609 3.7685 0
M  V30 45 H 0.6558 -0.7842 4.1733 0
M  V30 46 H 0.4921 -0.4284 2.4715 0
M  V30 47 H -1.9785 -1.0957 2.6286 0
M  V30 48 H -0.7891 2.23 4.3769 0
M  V30 49 H -0.5999 1.4282 2.007 0
M  V30 50 H -2.3291 1.1388 1.6753 0
M  V30 51 H -1.7488 -2.0546 6.4169 0
M  V30 52 H -2.759 2.7637 3.1863 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 10 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 2 16 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 24 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 10 12
M  V30 31 1 16 18
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 6 33
M  V30 35 1 6 34
M  V30 36 1 7 35
M  V30 37 1 9 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 15 40
M  V30 42 1 20 41
M  V30 43 1 20 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 23 47
M  V30 49 1 26 48
M  V30 50 1 27 49
M  V30 51 1 27 50
M  V30 52 1 29 51
M  V30 53 1 30 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04460

>  <SMILES>
[H]N1C(=O)N(CCC[C@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

>  <SYNONYMS>


$$$$
DB04461
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 92 96 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.346 -0.2374 6.4261 0
M  V30 2 C 1.4499 -0.8158 5.3588 0
M  V30 3 O 2.0008 -2.045 5.2976 0
M  V30 4 C 1.0252 -0.3267 4.006 0
M  V30 5 C 0.3849 1.0549 4.0971 0
M  V30 6 C -0.0012 1.5793 2.7449 0
M  V30 7 C -1.1902 1.3381 2.0725 0
M  V30 8 C 0.8041 2.4082 1.8937 0
M  V30 9 N -1.1307 1.9916 0.8675 0
M  V30 10 C -2.3976 0.5296 2.4391 0
M  V30 11 C 0.0701 2.6412 0.7411 0
M  V30 12 C 2.1734 2.9173 2.1895 0
M  V30 13 C -2.6077 -0.6407 1.5257 0
M  V30 14 C 0.3958 3.4029 -0.5075 0
M  V30 15 N -1.5546 -1.4279 1.1353 0
M  V30 16 C -3.7548 -1.1609 0.9449 0
M  V30 17 C 0.7102 2.4998 -1.663 0
M  V30 18 C -1.9847 -2.437 0.3118 0
M  V30 19 C -3.3595 -2.3123 0.1823 0
M  V30 20 C -5.1502 -0.6298 1.0938 0
M  V30 21 N 1.4228 1.3415 -1.4814 0
M  V30 22 C 0.4186 2.6026 -3.0154 0
M  V30 23 C -1.0252 -3.4398 -0.2572 0
M  V30 24 C -4.2592 -3.1989 -0.6077 0
M  V30 25 C -5.8338 -1.1666 2.3468 0
M  V30 26 C 1.5645 0.6729 -2.6703 0
M  V30 27 C 0.9744 1.4447 -3.659 0
M  V30 28 C -0.3332 3.7167 -3.6823 0
M  V30 29 C 0.3262 -2.8543 -0.5368 0
M  V30 30 C -7.2287 -0.6273 2.4679 0
M  V30 31 C 2.2686 -0.6481 -2.7265 0
M  V30 32 C 0.91 1.1233 -5.1124 0
M  V30 33 C 0.5822 4.8781 -4.0548 0
M  V30 34 N 0.5169 -2.0302 -1.6159 0
M  V30 35 C 1.5304 -2.951 0.1438 0
M  V30 36 O -7.8032 0.1272 1.7024 0
M  V30 37 O -7.8486 -1.0777 3.5768 0
M  V30 38 C 1.8131 -1.582 -1.6454 0
M  V30 39 C -0.1909 5.9743 -4.727 0
M  V30 40 C 2.4746 -2.1252 -0.5541 0
M  V30 41 C 1.7804 -3.735 1.3867 0
M  V30 42 O -1.3818 5.9936 -4.9854 0
M  V30 43 O 0.5952 7.0201 -5.0508 0
M  V30 44 C 3.905 -1.8861 -0.1706 0
M  V30 45 C 4.8509 -2.8718 -0.8471 0
M  V30 46 C 6.2715 -2.6119 -0.4401 0
M  V30 47 O 6.6778 -1.7712 0.3432 0
M  V30 48 O 7.1325 -3.4478 -1.0533 0
M  V30 49 H 2.2347 -2.247 6.2281 0
M  V30 50 H 0.3114 -1.0469 3.5918 0
M  V30 51 H 1.9082 -0.2959 3.3576 0
M  V30 52 H -0.4994 1.018 4.7455 0
M  V30 53 H 1.074 1.7587 4.5807 0
M  V30 54 H -1.8454 1.9479 0.1508 0
M  V30 55 H -3.2757 1.186 2.4234 0
M  V30 56 H -2.3089 0.1555 3.4656 0
M  V30 57 H 2.7473 3.0733 1.271 0
M  V30 58 H 2.7344 2.208 2.8056 0
M  V30 59 H 2.1126 3.8694 2.7258 0
M  V30 60 H 1.2509 4.0669 -0.3354 0
M  V30 61 H -0.4527 4.0514 -0.756 0
M  V30 62 H -0.585 -1.2542 1.3725 0
M  V30 63 H -5.7393 -0.8886 0.2049 0
M  V30 64 H -5.1245 0.4669 1.1188 0
M  V30 65 H 1.7334 0.9913 -0.5824 0
M  V30 66 H -1.4294 -3.8524 -1.1899 0
M  V30 67 H -0.9387 -4.2786 0.4427 0
M  V30 68 H -3.819 -4.1905 -0.7507 0
M  V30 69 H -5.2183 -3.3377 -0.099 0
M  V30 70 H -4.4491 -2.7606 -1.5924 0
M  V30 71 H -5.8882 -2.2606 2.3101 0
M  V30 72 H -5.2717 -0.8729 3.2406 0
M  V30 73 H -1.1351 4.067 -3.0202 0
M  V30 74 H -0.8396 3.3351 -4.5778 0
M  V30 75 H 3.3486 -0.4761 -2.6546 0
M  V30 76 H 2.0945 -1.1288 -3.6965 0
M  V30 77 H -0.0042 0.564 -5.3336 0
M  V30 78 H 0.9146 2.0337 -5.7196 0
M  V30 79 H 1.7686 0.5207 -5.4243 0
M  V30 80 H 1.0553 5.2906 -3.1563 0
M  V30 81 H 1.3667 4.5382 -4.7403 0
M  V30 82 H -0.2087 -1.7396 -2.2603 0
M  V30 83 H -8.735 -0.6606 3.5425 0
M  V30 84 H 2.8367 -4.0018 1.4854 0
M  V30 85 H 1.2086 -4.6679 1.3864 0
M  V30 86 H 1.489 -3.1502 2.2647 0
M  V30 87 H -0.0163 7.658 -5.4749 0
M  V30 88 H 4.0085 -1.9516 0.9199 0
M  V30 89 H 4.1863 -0.857 -0.4285 0
M  V30 90 H 4.5937 -3.8995 -0.5669 0
M  V30 91 H 4.7802 -2.7767 -1.9367 0
M  V30 92 H 8.0115 -3.1825 -0.7103 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 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 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 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 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 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 22 28
M  V30 28 1 23 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 29 34
M  V30 34 2 29 35
M  V30 35 2 30 36
M  V30 36 1 30 37
M  V30 37 1 31 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 48 1 9 11
M  V30 49 2 18 19
M  V30 50 2 26 27
M  V30 51 1 34 38
M  V30 52 2 38 40
M  V30 53 1 3 49
M  V30 54 1 4 50
M  V30 55 1 4 51
M  V30 56 1 5 52
M  V30 57 1 5 53
M  V30 58 1 9 54
M  V30 59 1 10 55
M  V30 60 1 10 56
M  V30 61 1 12 57
M  V30 62 1 12 58
M  V30 63 1 12 59
M  V30 64 1 14 60
M  V30 65 1 14 61
M  V30 66 1 15 62
M  V30 67 1 20 63
M  V30 68 1 20 64
M  V30 69 1 21 65
M  V30 70 1 23 66
M  V30 71 1 23 67
M  V30 72 1 24 68
M  V30 73 1 24 69
M  V30 74 1 24 70
M  V30 75 1 25 71
M  V30 76 1 25 72
M  V30 77 1 28 73
M  V30 78 1 28 74
M  V30 79 1 31 75
M  V30 80 1 31 76
M  V30 81 1 32 77
M  V30 82 1 32 78
M  V30 83 1 32 79
M  V30 84 1 33 80
M  V30 85 1 33 81
M  V30 86 1 34 82
M  V30 87 1 37 83
M  V30 88 1 41 84
M  V30 89 1 41 85
M  V30 90 1 41 86
M  V30 91 1 43 87
M  V30 92 1 44 88
M  V30 93 1 44 89
M  V30 94 1 45 90
M  V30 95 1 45 91
M  V30 96 1 48 92
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04461

>  <SMILES>
CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

>  <SYNONYMS>
3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid; 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid

$$$$
DB04462
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 Br 1.9782 -1.0359 3.0155 0
M  V30 2 C 0.9735 -0.6051 1.4287 0
M  V30 3 C 0.9079 -1.5537 0.3459 0
M  V30 4 C 0.3212 0.6548 1.3813 0
M  V30 5 Br 1.8257 -3.2411 0.4983 0
M  V30 6 C 0.1861 -1.2996 -0.8496 0
M  V30 7 Br 0.3595 1.9537 2.7607 0
M  V30 8 C -0.3997 0.917 0.1955 0
M  V30 9 Br 0.0522 -2.4933 -2.3153 0
M  V30 10 C -0.4665 -0.0483 -0.9064 0
M  V30 11 N -1.117 2.0003 -0.1595 0
M  V30 12 N -1.2214 0.4904 -1.883 0
M  V30 13 N -1.56 1.6759 -1.3747 0
M  V30 14 H -2.1448 2.3202 -1.9037 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 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 8 10
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04462

>  <SMILES>
[H]N1N=C2C(=N1)C(Br)=C(Br)C(Br)=C2Br

>  <SYNONYMS>


$$$$
DB04463
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 -3.9611 3.1679 1.7414 0
M  V30 2 C -3.0543 2.2163 2.1039 0
M  V30 3 C -2.2464 1.6809 1.1055 0
M  V30 4 C -2.9398 1.7924 3.4245 0
M  V30 5 C -1.31 0.6911 1.4245 0
M  V30 6 C -1.9957 0.8194 3.7515 0
M  V30 7 C -0.4565 0.1125 0.3924 0
M  V30 8 C -1.1814 0.2731 2.7565 0
M  V30 9 N 0.8764 0.0998 0.5573 0
M  V30 10 C -0.8356 -0.4886 -0.8414 0
M  V30 11 N 1.3591 -0.4478 -0.5819 0
M  V30 12 C -2.0083 -0.8149 -1.5366 0
M  V30 13 C 0.3629 -0.8215 -1.4519 0
M  V30 14 C 2.8137 -0.5971 -0.7752 0
M  V30 15 N -1.8993 -1.3916 -2.7524 0
M  V30 16 N -3.2847 -0.6135 -1.0717 0
M  V30 17 N 0.512 -1.402 -2.6561 0
M  V30 18 C 3.6118 -0.0473 0.4325 0
M  V30 19 C 3.1783 -2.0863 -0.9292 0
M  V30 20 C 3.2672 0.1876 -2.0214 0
M  V30 21 C -0.6711 -1.6458 -3.2379 0
M  V30 22 H -4.4065 3.4947 2.5406 0
M  V30 23 H -2.3459 2.047 0.0866 0
M  V30 24 H -3.5666 2.2085 4.2069 0
M  V30 25 H -1.8877 0.4871 4.7808 0
M  V30 26 H -0.4403 -0.4787 3.0214 0
M  V30 27 H -3.4775 -0.2544 -0.151 0
M  V30 28 H -4.037 -0.9112 -1.6751 0
M  V30 29 H 4.6912 -0.1612 0.2782 0
M  V30 30 H 3.3565 -0.5775 1.3577 0
M  V30 31 H 3.4151 1.0195 0.5917 0
M  V30 32 H 2.7369 -2.5292 -1.8276 0
M  V30 33 H 4.2634 -2.2213 -1.0048 0
M  V30 34 H 2.827 -2.6687 -0.0694 0
M  V30 35 H 2.978 1.2427 -1.9494 0
M  V30 36 H 2.8298 -0.2101 -2.9426 0
M  V30 37 H 4.3561 0.1459 -2.1397 0
M  V30 38 H -0.6356 -2.1085 -4.2194 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 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 1 14 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 6 8
M  V30 22 1 11 13
M  V30 23 1 17 21
M  V30 24 1 1 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 16 27
M  V30 30 1 16 28
M  V30 31 1 18 29
M  V30 32 1 18 30
M  V30 33 1 18 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 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04463

>  <SMILES>
CC(C)(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=CC(O)=C1

>  <SYNONYMS>


$$$$
DB04464
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 S -0.8744 -1.6699 1.6699 0
M  V30 2 C 0.1381 -1.7569 0.1569 0
M  V30 3 C 0.4186 -1.3503 2.8949 0
M  V30 4 C 0.7979 -0.4413 -0.2553 0
M  V30 5 C -0.1829 0.6764 -0.6233 0 CFG=2
M  V30 6 N -0.9324 0.3629 -1.8389 0
M  V30 7 C 0.6086 1.9597 -0.8775 0
M  V30 8 C -2.1983 0.8445 -2.042 0
M  V30 9 O 1.0759 2.3243 -1.9469 0
M  V30 10 O 0.8358 2.673 0.2443 0
M  V30 11 O -2.8399 1.5137 -1.2469 0
M  V30 12 H -0.5087 -2.1183 -0.6493 0
M  V30 13 H 0.9063 -2.5234 0.3061 0
M  V30 14 H -0.017 -1.4108 3.8959 0
M  V30 15 H 0.8346 -0.3485 2.765 0
M  V30 16 H 1.2136 -2.0964 2.8187 0
M  V30 17 H 1.444 -0.6474 -1.12 0
M  V30 18 H 1.4758 -0.1 0.5363 0
M  V30 19 H -0.8932 0.8816 0.1848 0
M  V30 20 H -0.4388 -0.0276 -2.6317 0
M  V30 21 H -2.5897 0.5671 -3.035 0
M  V30 22 H 1.316 3.468 -0.0689 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 2 12
M  V30 12 1 2 13
M  V30 13 1 3 14
M  V30 14 1 3 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 8 21
M  V30 21 1 10 22
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>
DB04464

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

>  <SYNONYMS>
(2S)-2-(formylamino)-4-(methylthio)butanoic acid; Formyl-methionine; L-N-Formylmethionine; N-formyl-L-methionine

$$$$
DB04465
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 -0.3184 -0.0796 -1.5132 0
M  V30 2 C -1.1641 0.312 -0.4391 0 CFG=1
M  V30 3 C -1.0562 -0.6674 -2.6019 0 CFG=1
M  V30 4 O -0.3612 0.8657 0.6143 0
M  V30 5 C -2.1707 1.3904 -0.8879 0 CFG=2
M  V30 6 C -2.0212 0.3643 -3.2036 0 CFG=1
M  V30 7 C -0.0254 -1.1685 -3.6159 0
M  V30 8 C 0.4679 -0.1034 1.2807 0 CFG=1
M  V30 9 O -3.0701 1.6862 0.1922 0
M  V30 10 C -2.9613 0.8899 -2.1086 0 CFG=2
M  V30 11 O -1.3099 1.4955 -3.7374 0
M  V30 12 O 0.7571 -2.2089 -3.0307 0
M  V30 13 C 1.921 0.0199 0.7882 0 CFG=2
M  V30 14 C 0.4399 0.186 2.7906 0 CFG=2
M  V30 15 O -3.7615 1.9442 -2.665 0
M  V30 16 O 2.055 -0.4044 -0.5814 0
M  V30 17 C 2.8797 -0.8255 1.6303 0 CFG=1
M  V30 18 O 1.3045 -0.71 3.5027 0
M  V30 19 C -0.9693 0.0028 3.3661 0
M  V30 20 O 4.2244 -0.5069 1.2327 0
M  V30 21 C 2.67 -0.5643 3.1314 0 CFG=1
M  V30 22 O -0.9511 0.2749 4.7677 0
M  V30 23 O 3.4039 -1.5234 3.8806 0
M  V30 24 H -1.7063 -0.5555 -0.0391 0
M  V30 25 H -1.6104 -1.529 -2.2071 0
M  V30 26 H -1.6544 2.3266 -1.1335 0
M  V30 27 H -2.6091 -0.0645 -4.0231 0
M  V30 28 H -0.5159 -1.5767 -4.5045 0
M  V30 29 H 0.6633 -0.3749 -3.9227 0
M  V30 30 H 0.1078 -1.1234 1.0895 0
M  V30 31 H -2.5323 2.1098 0.8865 0
M  V30 32 H -3.656 0.1012 -1.7962 0
M  V30 33 H -0.9968 1.2606 -4.6296 0
M  V30 34 H 1.2278 -1.8171 -2.2673 0
M  V30 35 H 2.2342 1.0717 0.8003 0
M  V30 36 H 0.7588 1.216 3.0007 0
M  V30 37 H -3.1294 2.5737 -3.0635 0
M  V30 38 H 1.3464 0.0708 -1.068 0
M  V30 39 H 2.7338 -1.8911 1.4127 0
M  V30 40 H -1.6894 0.681 2.8999 0
M  V30 41 H -1.3188 -1.0269 3.2374 0
M  V30 42 H 4.2461 -0.6606 0.2679 0
M  V30 43 H 3.0363 0.4324 3.407 0
M  V30 44 H -0.2348 -0.2805 5.1327 0
M  V30 45 H 3.5512 -1.1245 4.7525 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>
DB04465

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

>  <SYNONYMS>


$$$$
DB04466
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.5137 1.6732 1.0355 0
M  V30 2 O -2.9601 1.6617 0.6172 0
M  V30 3 O -0.5915 2.0138 -0.2565 0
M  V30 4 O -1.1656 2.965 1.9502 0
M  V30 5 C -0.8342 0.3009 1.8405 0
M  V30 6 C 0.7556 2.4209 -0.0938 0
M  V30 7 C -1.928 4.1409 1.7261 0
M  V30 8 P -1.2667 0.4554 3.5239 0
M  V30 9 C -0.1839 -0.7718 1.3522 0
M  V30 10 C 1.4117 2.4789 -1.4583 0
M  V30 11 C -1.3204 5.2666 2.5366 0
M  V30 12 O -2.2689 1.4207 4.09 0
M  V30 13 O -1.6642 -1.0593 3.9667 0
M  V30 14 O 0.1548 0.5685 4.3012 0
M  V30 15 C 0.116 -1.0444 -0.0544 0
M  V30 16 C -3.011 -1.4522 3.7552 0
M  V30 17 C 0.7315 1.8579 4.4175 0
M  V30 18 C 1.4225 -1.3951 -0.4071 0
M  V30 19 C -0.8757 -0.9991 -1.0381 0
M  V30 20 C -3.1057 -2.9559 3.9066 0
M  V30 21 C 1.9855 1.7526 5.2602 0
M  V30 22 C 1.7813 -1.6804 -1.7356 0
M  V30 23 C -0.591 -1.2505 -2.3917 0
M  V30 24 C 0.7431 -1.6144 -2.697 0
M  V30 25 C 3.2444 -2.0253 -2.105 0
M  V30 26 C -1.6936 -1.0944 -3.4681 0
M  V30 27 O 1.0511 -1.9335 -3.9904 0
M  V30 28 C 4.2188 -1.9775 -0.8981 0
M  V30 29 C 3.3382 -3.4577 -2.6741 0
M  V30 30 C 3.7957 -1.0123 -3.1341 0
M  V30 31 C -3.0335 -0.5419 -2.9112 0
M  V30 32 C -1.2519 -0.0935 -4.5608 0
M  V30 33 C -2.0228 -2.4591 -4.1085 0
M  V30 34 H 1.2921 1.7236 0.5547 0
M  V30 35 H 0.7825 3.414 0.3646 0
M  V30 36 H -2.9612 3.9661 2.0416 0
M  V30 37 H -1.915 4.3923 0.6609 0
M  V30 38 H 0.1557 -1.5404 2.0469 0
M  V30 39 H 0.886 3.1869 -2.1075 0
M  V30 40 H 1.3687 1.5048 -1.9539 0
M  V30 41 H 2.4577 2.7866 -1.3753 0
M  V30 42 H -0.279 5.4342 2.2424 0
M  V30 43 H -1.3128 5.0138 3.6021 0
M  V30 44 H -1.8809 6.1951 2.3975 0
M  V30 45 H -3.3339 -1.1544 2.7524 0
M  V30 46 H -3.6477 -0.9566 4.4945 0
M  V30 47 H 0.0196 2.5424 4.8887 0
M  V30 48 H 0.9833 2.233 3.4214 0
M  V30 49 H 2.1621 -1.4282 0.388 0
M  V30 50 H -1.8853 -0.7464 -0.7263 0
M  V30 51 H -2.7717 -3.2655 4.9023 0
M  V30 52 H -2.4552 -3.4571 3.1823 0
M  V30 53 H -4.1328 -3.2996 3.7559 0
M  V30 54 H 2.6992 1.0585 4.8043 0
M  V30 55 H 1.7499 1.3594 6.2547 0
M  V30 56 H 2.4645 2.7294 5.371 0
M  V30 57 H 0.7796 -2.861 -4.0978 0
M  V30 58 H 3.9441 -2.7065 -0.1267 0
M  V30 59 H 5.2442 -2.2144 -1.2071 0
M  V30 60 H 4.2462 -0.9819 -0.4396 0
M  V30 61 H 2.8312 -3.5679 -3.6361 0
M  V30 62 H 4.3824 -3.7479 -2.8408 0
M  V30 63 H 2.8973 -4.1855 -1.9828 0
M  V30 64 H 3.6989 0.0153 -2.7642 0
M  V30 65 H 3.2847 -1.063 -4.0994 0
M  V30 66 H 4.8579 -1.1941 -3.3361 0
M  V30 67 H -2.9005 0.438 -2.4376 0
M  V30 68 H -3.7726 -0.4133 -3.7115 0
M  V30 69 H -3.4807 -1.2235 -2.1782 0
M  V30 70 H -0.4103 -0.4554 -5.1573 0
M  V30 71 H -2.0665 0.1035 -5.2681 0
M  V30 72 H -0.9562 0.8654 -4.1188 0
M  V30 73 H -2.2744 -3.2032 -3.3437 0
M  V30 74 H -1.197 -2.86 -4.701 0
M  V30 75 H -2.8795 -2.3789 -4.7885 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 1 5 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 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 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 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 22 24
M  V30 24 1 22 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 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 26 33
M  V30 33 1 23 24
M  V30 34 1 6 34
M  V30 35 1 6 35
M  V30 36 1 7 36
M  V30 37 1 7 37
M  V30 38 1 9 38
M  V30 39 1 10 39
M  V30 40 1 10 40
M  V30 41 1 10 41
M  V30 42 1 11 42
M  V30 43 1 11 43
M  V30 44 1 11 44
M  V30 45 1 16 45
M  V30 46 1 16 46
M  V30 47 1 17 47
M  V30 48 1 17 48
M  V30 49 1 18 49
M  V30 50 1 19 50
M  V30 51 1 20 51
M  V30 52 1 20 52
M  V30 53 1 20 53
M  V30 54 1 21 54
M  V30 55 1 21 55
M  V30 56 1 21 56
M  V30 57 1 27 57
M  V30 58 1 28 58
M  V30 59 1 28 59
M  V30 60 1 28 60
M  V30 61 1 29 61
M  V30 62 1 29 62
M  V30 63 1 29 63
M  V30 64 1 30 64
M  V30 65 1 30 65
M  V30 66 1 30 66
M  V30 67 1 31 67
M  V30 68 1 31 68
M  V30 69 1 31 69
M  V30 70 1 32 70
M  V30 71 1 32 71
M  V30 72 1 32 72
M  V30 73 1 33 73
M  V30 74 1 33 74
M  V30 75 1 33 75
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04466

>  <SMILES>
CCOP(=O)(OCC)C(=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

>  <SYNONYMS>


$$$$
DB04467
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 P -2.3163 0.399 2.5561 0
M  V30 2 O -3.3868 1.2899 2.0339 0
M  V30 3 O -1.0584 0.1551 1.6045 0
M  V30 4 O -1.6923 0.9206 3.9284 0
M  V30 5 O -2.8524 -1.0515 2.9487 0
M  V30 6 C -0.1596 -0.8766 1.9625 0
M  V30 7 C 1.153 -0.6991 1.2467 0
M  V30 8 C 1.2903 -0.7254 -0.1578 0
M  V30 9 C 2.3101 -0.5244 2.0042 0
M  V30 10 C 2.5757 -0.5694 -0.7018 0
M  V30 11 C 0.0865 -0.8547 -1.069 0
M  V30 12 N 3.5526 -0.3834 1.4943 0
M  V30 13 O 2.7124 -0.5943 -2.0638 0
M  V30 14 C 3.6759 -0.4105 0.1471 0
M  V30 15 N -0.527 0.4509 -1.2875 0
M  V30 16 C 5.0717 -0.2674 -0.3822 0
M  V30 17 C -1.6811 0.4238 -2.2028 0 CFG=2
M  V30 18 C -2.1222 1.8661 -2.4843 0
M  V30 19 C -2.8803 -0.3379 -1.6424 0
M  V30 20 O -1.9751 2.8454 -1.769 0
M  V30 21 O -2.7748 1.9881 -3.6617 0
M  V30 22 H -1.6088 1.8931 3.9168 0
M  V30 23 H -3.7555 -0.9921 3.3114 0
M  V30 24 H -0.5914 -1.8479 1.6974 0
M  V30 25 H -0.0067 -0.8747 3.0478 0
M  V30 26 H 2.274 -0.4938 3.091 0
M  V30 27 H -0.6193 -1.5638 -0.6237 0
M  V30 28 H 0.3834 -1.3007 -2.0254 0
M  V30 29 H 3.5108 -0.1013 -2.3114 0
M  V30 30 H -0.815 0.8441 -0.3873 0
M  V30 31 H 5.1698 0.6655 -0.9454 0
M  V30 32 H 5.7992 -0.2455 0.4358 0
M  V30 33 H 5.3229 -1.1126 -1.0305 0
M  V30 34 H -1.3623 -0.0083 -3.159 0
M  V30 35 H -3.7469 -0.2439 -2.3064 0
M  V30 36 H -3.1804 0.054 -0.6643 0
M  V30 37 H -2.6679 -1.4056 -1.5339 0
M  V30 38 H -2.9885 2.9441 -3.6968 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 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 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 12 14
M  V30 22 1 4 22
M  V30 23 1 5 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 9 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 13 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 34 1 17 34
M  V30 35 1 19 35
M  V30 36 1 19 36
M  V30 37 1 19 37
M  V30 38 1 21 38
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>
DB04467

>  <SMILES>
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

>  <SYNONYMS>


$$$$
DB04468
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 O 1.814 -2.2877 1.814 0
M  V30 2 C 0.978 -1.4105 1.1799 0
M  V30 3 C 2.3615 -3.3494 1.025 0
M  V30 4 C 0.4734 -0.394 1.9942 0
M  V30 5 C 0.6053 -1.4555 -0.163 0
M  V30 6 C 3.2803 -4.1871 1.9297 0
M  V30 7 C -0.3906 0.5737 1.475 0
M  V30 8 C -0.2622 -0.4888 -0.685 0
M  V30 9 N 3.9918 -5.275 1.2302 0
M  V30 10 C -0.758 0.5402 0.1256 0
M  V30 11 C 3.0777 -6.3372 0.8051 0
M  V30 12 C 5.0244 -5.8359 2.1065 0
M  V30 13 C -1.69 1.567 -0.4184 0
M  V30 14 C -3.1046 1.5768 0.035 0
M  V30 15 C -1.2717 2.4942 -1.3255 0
M  V30 16 C -3.5517 2.522 0.9688 0
M  V30 17 C -4.0016 0.6173 -0.4548 0
M  V30 18 C 0.1372 2.5562 -1.7937 0
M  V30 19 C -2.1682 3.53 -1.9938 0
M  V30 20 C -4.8808 2.5154 1.3943 0
M  V30 21 C -5.3318 0.61 -0.0276 0
M  V30 22 C 1.1539 2.994 -0.9342 0
M  V30 23 C 0.4677 2.1831 -3.1035 0
M  V30 24 C -1.9436 4.9384 -1.4548 0
M  V30 25 C -5.7591 1.5617 0.8932 0
M  V30 26 C 2.4773 3.0513 -1.3749 0
M  V30 27 C 1.7916 2.2424 -3.5435 0
M  V30 28 O -7.0481 1.5911 1.3371 0
M  V30 29 C 2.7953 2.6758 -2.6788 0
M  V30 30 H 2.9495 -2.936 0.1966 0
M  V30 31 H 1.5455 -3.9694 0.638 0
M  V30 32 H 0.7557 -0.3537 3.0431 0
M  V30 33 H 0.9713 -2.2241 -0.8348 0
M  V30 34 H 4.0146 -3.4946 2.3638 0
M  V30 35 H 2.7039 -4.5738 2.7814 0
M  V30 36 H -0.7692 1.3538 2.1302 0
M  V30 37 H -0.5426 -0.5396 -1.7341 0
M  V30 38 H 2.3623 -5.9702 0.0628 0
M  V30 39 H 2.5196 -6.7643 1.6462 0
M  V30 40 H 3.6312 -7.1468 0.3156 0
M  V30 41 H 4.6015 -6.2649 3.0223 0
M  V30 42 H 5.7511 -5.0657 2.3886 0
M  V30 43 H 5.588 -6.6185 1.5861 0
M  V30 44 H -2.8669 3.2653 1.3688 0
M  V30 45 H -3.6652 -0.1279 -1.1713 0
M  V30 46 H -3.2284 3.2803 -1.8807 0
M  V30 47 H -2.0005 3.5318 -3.078 0
M  V30 48 H -5.2283 3.2492 2.1158 0
M  V30 49 H -6.0104 -0.1401 -0.42 0
M  V30 50 H 0.9195 3.2888 0.0857 0
M  V30 51 H -0.3033 1.8348 -3.7859 0
M  V30 52 H -2.6451 5.6354 -1.9249 0
M  V30 53 H -0.9305 5.2936 -1.669 0
M  V30 54 H -2.0992 4.9827 -0.3724 0
M  V30 55 H 3.259 3.3858 -0.6982 0
M  V30 56 H 2.0396 1.9474 -4.5594 0
M  V30 57 H -7.5362 0.8644 0.9168 0
M  V30 58 H 3.8262 2.7186 -3.0199 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 2 7 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 2 13 15
M  V30 15 2 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 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 8 10
M  V30 30 1 21 25
M  V30 31 1 27 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 6 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 8 37
M  V30 40 1 11 38
M  V30 41 1 11 39
M  V30 42 1 11 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 12 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 20 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 24 53
M  V30 56 1 24 54
M  V30 57 1 26 55
M  V30 58 1 27 56
M  V30 59 1 28 57
M  V30 60 1 29 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04468

>  <SMILES>
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

>  <SYNONYMS>
4-hydroxytamoxifen; 4-monohydroxytamoxifen; 4-OHT; Afimoxifene

$$$$
DB04469
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 -1.8908 3.074 2.4428 0
M  V30 2 C -1.3964 1.9718 2.2376 0
M  V30 3 O -1.4407 0.94 3.1295 0
M  V30 4 C -0.7203 1.6253 0.9945 0
M  V30 5 C -2.1018 1.2106 4.3736 0
M  V30 6 C -0.6321 2.4305 -0.1727 0
M  V30 7 C -0.0023 0.4755 0.6735 0
M  V30 8 C -3.5911 0.9532 4.2413 0
M  V30 9 N 0.0542 1.83 -1.1475 0
M  V30 10 C -1.1896 3.7904 -0.3953 0
M  V30 11 N 0.3696 0.6132 -0.6541 0
M  V30 12 C 0.3695 -0.6984 1.511 0
M  V30 13 C 1.0115 -0.3292 -1.4914 0
M  V30 14 C 2.0933 0.0802 -2.2756 0
M  V30 15 C 0.5451 -1.6461 -1.5643 0
M  V30 16 C 2.7261 -0.8443 -3.1088 0
M  V30 17 C 1.1855 -2.5645 -2.4044 0
M  V30 18 C 2.2805 -2.1683 -3.1764 0
M  V30 19 O 2.9913 -2.9651 -4.0313 0
M  V30 20 C 2.5613 -4.3139 -4.1628 0
M  V30 21 H -1.8986 2.2299 4.7217 0
M  V30 22 H -1.6757 0.5279 5.1162 0
M  V30 23 H -4.0965 1.0986 5.2004 0
M  V30 24 H -4.0423 1.6241 3.5034 0
M  V30 25 H -3.7752 -0.0694 3.8963 0
M  V30 26 H -0.9857 4.1469 -1.4106 0
M  V30 27 H -2.2752 3.7874 -0.2541 0
M  V30 28 H -0.7466 4.5048 0.3059 0
M  V30 29 H 0.6141 -0.3865 2.5314 0
M  V30 30 H -0.4589 -1.412 1.5567 0
M  V30 31 H 1.2564 -1.2155 1.1336 0
M  V30 32 H 2.4464 1.1089 -2.2455 0
M  V30 33 H -0.3222 -1.9678 -0.9935 0
M  V30 34 H 3.5707 -0.5286 -3.7167 0
M  V30 35 H 0.8001 -3.578 -2.4391 0
M  V30 36 H 2.6463 -4.8496 -3.2115 0
M  V30 37 H 3.222 -4.8068 -4.8824 0
M  V30 38 H 1.541 -4.3667 -4.5572 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 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 11 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 9 11
M  V30 21 1 17 18
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 10 28
M  V30 30 1 12 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 16 34
M  V30 36 1 17 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04469

>  <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(OC)C=C1

>  <SYNONYMS>


$$$$
DB04470
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 1.578 1.0255 -2.9209 0
M  V30 2 C 0.3278 0.8493 -2.3888 0
M  V30 3 C 1.6791 1.6176 -4.2136 0
M  V30 4 C 0.2739 0.3117 -1.0902 0
M  V30 5 C -0.8665 1.1545 -3.0424 0
M  V30 6 C 3.1642 1.7524 -4.582 0
M  V30 7 O 1.4721 0.0076 -0.4792 0
M  V30 8 C -0.9537 0.0939 -0.4279 0
M  V30 9 C -2.0912 0.9233 -2.414 0
M  V30 10 C 3.3145 2.2649 -6.0128 0
M  V30 11 C 3.8992 2.6749 -3.6068 0
M  V30 12 C -0.9815 -0.4941 0.9207 0
M  V30 13 C -2.1358 0.3923 -1.1224 0
M  V30 14 N 0.0751 -0.9667 1.5646 0
M  V30 15 N -2.1017 -0.6114 1.7136 0
M  V30 16 C -0.3799 -1.4103 2.7802 0
M  V30 17 C -1.7451 -1.1924 2.9036 0
M  V30 18 C 0.3215 -2.0102 3.8359 0
M  V30 19 C -2.4789 -1.5378 4.0419 0
M  V30 20 C -0.3846 -2.3768 4.9901 0
M  V30 21 C -1.7625 -2.1437 5.0867 0
M  V30 22 C -2.487 -2.5381 6.323 0
M  V30 23 N -2.2624 -3.6625 6.9237 0
M  V30 24 N -3.4155 -1.7127 6.8631 0
M  V30 25 H 1.1837 0.9737 -4.9505 0
M  V30 26 H 1.2079 2.6086 -4.2143 0
M  V30 27 H -0.8792 1.5647 -4.0464 0
M  V30 28 H 3.6317 0.7619 -4.5122 0
M  V30 29 H 1.2683 -0.42 0.3805 0
M  V30 30 H -3.0161 1.1532 -2.9384 0
M  V30 31 H 2.8668 3.2578 -6.1288 0
M  V30 32 H 2.8263 1.588 -6.7215 0
M  V30 33 H 4.371 2.335 -6.2921 0
M  V30 34 H 3.464 3.68 -3.6073 0
M  V30 35 H 3.8544 2.2867 -2.5842 0
M  V30 36 H 4.956 2.7641 -3.88 0
M  V30 37 H -3.1133 0.2156 -0.6847 0
M  V30 38 H -3.0317 -0.3103 1.4677 0
M  V30 39 H 1.3896 -2.1805 3.7545 0
M  V30 40 H -3.5485 -1.3727 4.1057 0
M  V30 41 H 0.1571 -2.8245 5.8202 0
M  V30 42 H -1.5706 -4.2204 6.4143 0
M  V30 43 H -3.5654 -0.7649 6.552 0
M  V30 44 H -3.8587 -2.0215 7.7193 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 8 12
M  V30 12 2 8 13
M  V30 13 2 12 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 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 13
M  V30 25 2 16 17
M  V30 26 1 20 21
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 5 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 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 11 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 15 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04470

>  <SMILES>
CC(C)COC1=CC=CC(C2=NC3=C(N2)C=CC(=C3)C(N)=[NH2+])=C1[O-]

>  <SYNONYMS>


$$$$
DB04471
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 -0.9567 -0.4782 -2.3932 0
M  V30 2 C -0.6793 0.0407 -1.1599 0
M  V30 3 C -0.3601 0.1634 -3.521 0
M  V30 4 C 0.0487 1.1986 -0.8988 0
M  V30 5 C -1.2038 -0.6838 -0.0904 0
M  V30 6 C -0.7442 -0.5899 -4.811 0
M  V30 7 C 0.2547 1.6193 0.4217 0
M  V30 8 C -0.9967 -0.2665 1.2281 0
M  V30 9 N -0.2826 -1.9903 -4.8962 0
M  V30 10 C -0.2579 0.8922 1.5119 0
M  V30 11 C 1.1767 -2.1511 -4.9042 0
M  V30 12 C -0.8859 -2.6961 -6.0372 0
M  V30 13 C 4.0E-4 1.3864 2.9444 0 CFG=1
M  V30 14 C 1.8388 -1.712 -6.2123 0
M  V30 15 C -0.3056 -2.2884 -7.3943 0
M  V30 16 N -0.9347 0.7899 3.9349 0
M  V30 17 C 1.4629 1.1784 3.3566 0
M  V30 18 C 1.2139 -2.4198 -7.4105 0
M  V30 19 C -2.1821 1.3721 4.1826 0
M  V30 20 C -0.4575 -0.298 4.807 0
M  V30 21 C 1.8536 -0.027 3.9662 0
M  V30 22 C 2.4385 2.1563 3.1021 0
M  V30 23 C -2.8129 2.2219 3.256 0
M  V30 24 C -2.8936 1.1346 5.3739 0
M  V30 25 C 0.7781 -1.0271 4.2715 0
M  V30 26 C 3.1983 -0.2681 4.2719 0
M  V30 27 C 3.776 1.9226 3.4245 0
M  V30 28 C -4.0656 2.802 3.5002 0
M  V30 29 C -4.1457 1.7113 5.6291 0
M  V30 30 C 4.146 0.7124 3.9976 0
M  V30 31 C -4.7328 2.5475 4.6901 0
M  V30 32 O 5.466 0.5246 4.2848 0
M  V30 33 H 0.7285 0.2131 -3.4123 0
M  V30 34 H -0.753 1.1848 -3.602 0
M  V30 35 H 0.4695 1.8014 -1.696 0
M  V30 36 H -1.7816 -1.5843 -0.2839 0
M  V30 37 H -1.8413 -0.5953 -4.8528 0
M  V30 38 H -0.3938 -0.0055 -5.6691 0
M  V30 39 H 0.8252 2.5296 0.5907 0
M  V30 40 H -1.4354 -0.8536 2.0309 0
M  V30 41 H 1.4032 -3.2126 -4.736 0
M  V30 42 H 1.6401 -1.6317 -4.0594 0
M  V30 43 H -1.974 -2.5567 -6.042 0
M  V30 44 H -0.7331 -3.7741 -5.8954 0
M  V30 45 H -0.1567 2.4747 2.9561 0
M  V30 46 H 2.9107 -1.9372 -6.1743 0
M  V30 47 H 1.7499 -0.6262 -6.336 0
M  V30 48 H -0.588 -1.2557 -7.6308 0
M  V30 49 H -0.7355 -2.9189 -8.1811 0
M  V30 50 H 1.6172 -2.0093 -8.3426 0
M  V30 51 H 1.4852 -3.4825 -7.3848 0
M  V30 52 H -0.2185 0.1184 5.7949 0
M  V30 53 H -1.2466 -1.0491 4.9387 0
M  V30 54 H 2.1649 3.1048 2.6471 0
M  V30 55 H -2.3567 2.4413 2.2955 0
M  V30 56 H -2.4816 0.5015 6.1537 0
M  V30 57 H 0.5432 -1.5934 3.3639 0
M  V30 58 H 1.1205 -1.7457 5.0253 0
M  V30 59 H 3.4885 -1.2092 4.7279 0
M  V30 60 H 4.5284 2.6797 3.2227 0
M  V30 61 H -4.5159 3.4463 2.7498 0
M  V30 62 H -4.6549 1.5029 6.5663 0
M  V30 63 H -5.7037 2.9945 4.8822 0
M  V30 64 H 5.5762 -0.3642 4.6597 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 2 7 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 12 15
M  V30 15 1 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 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 8 10
M  V30 33 1 15 18
M  V30 34 1 21 25
M  V30 35 1 27 30
M  V30 36 1 29 31
M  V30 37 1 3 33
M  V30 38 1 3 34
M  V30 39 1 4 35
M  V30 40 1 5 36
M  V30 41 1 6 37
M  V30 42 1 6 38
M  V30 43 1 7 39
M  V30 44 1 8 40
M  V30 45 1 11 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 15 48
M  V30 53 1 15 49
M  V30 54 1 18 50
M  V30 55 1 18 51
M  V30 56 1 20 52
M  V30 57 1 20 53
M  V30 58 1 22 54
M  V30 59 1 23 55
M  V30 60 1 24 56
M  V30 61 1 25 57
M  V30 62 1 25 58
M  V30 63 1 26 59
M  V30 64 1 27 60
M  V30 65 1 28 61
M  V30 66 1 29 62
M  V30 67 1 31 63
M  V30 68 1 32 64
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>
DB04471

>  <SMILES>
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1

>  <SYNONYMS>


$$$$
DB04472
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 -3.0307 1.1157 3.7495 0
M  V30 2 N -1.9819 0.4555 3.7221 0 CHG=1
M  V30 3 O -1.5361 -0.1938 4.679 0 CHG=-1
M  V30 4 C -1.2193 0.4376 2.468 0
M  V30 5 C -1.6948 1.1439 1.3562 0
M  V30 6 C -0.0242 -0.2861 2.3924 0
M  V30 7 C -0.9659 1.1246 0.1637 0
M  V30 8 C 0.6963 -0.2991 1.1955 0
M  V30 9 C 0.2387 0.4078 0.0707 0
M  V30 10 C 1.0008 0.3818 -1.2381 0 CFG=1
M  V30 11 O 2.4064 0.3391 -0.9774 0
M  V30 12 C 0.6069 -0.8319 -2.0963 0
M  V30 13 N 1.3464 -0.766 -3.3722 0
M  V30 14 N 1.1082 -1.6938 -4.1674 0 CHG=1
M  V30 15 N 0.8868 -2.5433 -4.893 0 CHG=-1
M  V30 16 H -2.6219 1.712 1.4017 0
M  V30 17 H 0.361 -0.837 3.2479 0
M  V30 18 H -1.3432 1.6799 -0.6935 0
M  V30 19 H 1.6313 -0.8563 1.1441 0
M  V30 20 H 0.8157 1.3122 -1.7889 0
M  V30 21 H 2.8267 0.224 -1.8501 0
M  V30 22 H -0.4733 -0.8333 -2.2874 0
M  V30 23 H 0.8695 -1.7636 -1.579 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 12 13
M  V30 13 2 13 14
M  V30 14 2 14 15
M  V30 15 1 8 9
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 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
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>
DB04472

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

>  <SYNONYMS>


$$$$
DB04473
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 0.9444 1.1806 -0.1573 0
M  V30 2 C 1.6401 -0.0323 -0.4499 0 CFG=1
M  V30 3 C -0.0479 1.0226 0.8689 0 CFG=2
M  V30 4 O 2.3535 -0.5017 0.6893 0
M  V30 5 C 0.6779 -1.1218 -0.953 0 CFG=1
M  V30 6 C -1.1247 0.0385 0.3855 0 CFG=2
M  V30 7 C -0.622 2.4035 1.1661 0
M  V30 8 O 1.3759 -2.3691 -1.1014 0
M  V30 9 C -0.4787 -1.3061 0.0363 0 CFG=1
M  V30 10 O -1.7878 0.5194 -0.8 0
M  V30 11 O -1.4462 -2.1861 -0.5616 0
M  V30 12 H 2.3854 0.1834 -1.2224 0
M  V30 13 H 0.427 0.6465 1.7833 0
M  V30 14 H 2.5831 -1.4265 0.4678 0
M  V30 15 H 0.2836 -0.8463 -1.9384 0
M  V30 16 H -1.9035 -0.1035 1.1423 0
M  V30 17 H -1.0271 2.8771 0.2657 0
M  V30 18 H -1.4107 2.3502 1.9227 0
M  V30 19 H 0.1677 3.0676 1.5345 0
M  V30 20 H 0.6736 -3.0374 -1.2424 0
M  V30 21 H -0.1205 -1.8057 0.944 0
M  V30 22 H -1.1896 1.1664 -1.2234 0
M  V30 23 H -2.0775 -1.5996 -1.03 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 9 11
M  V30 11 1 6 9
M  V30 12 1 2 12
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 7 17
M  V30 18 1 7 18
M  V30 19 1 7 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 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>
DB04473

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

>  <SYNONYMS>
α-L-Fuc; α-L-fucose; α-L-Fucp

$$$$
DB04474
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 S 1.7936 0.978 -1.6305 0
M  V30 2 O 0.7213 1.9036 -1.9378 0
M  V30 3 O 1.7932 -0.3965 -2.078 0
M  V30 4 O 3.1231 1.607 -2.2984 0
M  V30 5 C 2.064 1.0012 0.1264 0
M  V30 6 C 1.02 0.6678 1.059 0
M  V30 7 C 3.3628 1.3493 0.5438 0
M  V30 8 C -0.3546 0.3142 0.7881 0
M  V30 9 C 1.4102 0.6743 2.4326 0
M  V30 10 C 3.6833 1.3626 1.8902 0
M  V30 11 N -0.8898 0.3233 -0.5179 0
M  V30 12 C -1.224 -0.0315 1.8422 0
M  V30 13 C 2.7139 1.021 2.822 0
M  V30 14 C 0.5074 0.3303 3.4488 0
M  V30 15 C -1.7478 -0.5823 -1.169 0
M  V30 16 C -0.7999 -0.0267 3.1603 0
M  V30 17 C -1.9242 -1.9019 -0.7364 0
M  V30 18 C -2.4698 -0.1513 -2.2908 0
M  V30 19 C -2.7996 -2.7658 -1.4009 0
M  V30 20 C -3.3469 -1.0114 -2.9572 0
M  V30 21 C -3.5129 -2.3193 -2.5103 0
M  V30 22 H 3.3521 1.0364 -3.063 0
M  V30 23 H 4.1389 1.6075 -0.1722 0
M  V30 24 H 4.6856 1.6291 2.2156 0
M  V30 25 H -0.7129 1.1831 -1.0421 0
M  V30 26 H -2.2625 -0.278 1.6294 0
M  V30 27 H 2.9909 1.0269 3.8757 0
M  V30 28 H 0.8188 0.336 4.4924 0
M  V30 29 H -1.4895 -0.2873 3.9582 0
M  V30 30 H -1.3606 -2.281 0.1114 0
M  V30 31 H -2.3546 0.8666 -2.6552 0
M  V30 32 H -2.9161 -3.7887 -1.0536 0
M  V30 33 H -3.8971 -0.6577 -3.8248 0
M  V30 34 H -4.1916 -2.9909 -3.0285 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 5 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 1 8 12
M  V30 12 1 9 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 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 2 10 13
M  V30 22 1 14 16
M  V30 23 1 20 21
M  V30 24 1 4 22
M  V30 25 1 7 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 14 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 36 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04474

>  <SMILES>
OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12

>  <SYNONYMS>
1-(phenylamino)-8-naphthalenesulfonic acid; 1-Anilino-8-naphthalenesulfonate; 1-anilino-8-naphthalenesulfonic acid; 8-Anilino-1-naphthalene sulfonic acid; 8-anilinonaphthalene-1-sulphonic acid

$$$$
DB04476
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6227 0.1556 -2.9605 0
M  V30 2 C -0.431 0.8271 -1.9577 0
M  V30 3 N -0.3543 2.1919 -2.0047 0
M  V30 4 C -0.3164 0.2322 -0.6116 0
M  V30 5 C 0.6808 -0.6909 -0.3089 0
M  V30 6 C -1.2508 0.5939 0.3701 0
M  V30 7 O 1.6363 -1.0447 -1.2206 0
M  V30 8 C 0.7384 -1.2542 0.9671 0
M  V30 9 C -1.1827 0.0259 1.6461 0
M  V30 10 O 1.7385 -2.1557 1.2159 0
M  V30 11 C -0.1853 -0.9037 1.9478 0
M  V30 12 H -0.1524 2.7613 -1.1961 0
M  V30 13 H -0.4228 2.6298 -2.9134 0
M  V30 14 H -2.045 1.2988 0.1354 0
M  V30 15 H 2.1736 -1.73 -0.7771 0
M  V30 16 H -1.915 0.3024 2.4014 0
M  V30 17 H 1.6359 -2.4848 2.1256 0
M  V30 18 H -0.1467 -1.339 2.9416 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 3 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 9 16
M  V30 17 1 10 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04476

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

>  <SYNONYMS>


$$$$
DB04477
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8425 0.6405 -2.7246 0
M  V30 2 C 1.545 1.8071 -2.9455 0
M  V30 3 N 0.6931 2.5233 -2.1368 0
M  V30 4 C 2.0811 2.5171 -4.1359 0
M  V30 5 C 0.0384 1.9189 -0.9631 0 CFG=1
M  V30 6 C 2.3733 1.7647 -5.2781 0
M  V30 7 C 2.3178 3.8985 -4.1241 0
M  V30 8 C 1.0153 1.4416 0.135 0 CFG=1
M  V30 9 C -0.7388 2.9924 -0.2089 0 CFG=2
M  V30 10 C 2.874 2.3846 -6.4226 0
M  V30 11 C 2.8206 4.5227 -5.2656 0
M  V30 12 O 1.3218 2.6247 0.9331 0
M  V30 13 N 0.4748 0.427 1.0326 0
M  V30 14 O -1.4018 3.9019 -1.0806 0
M  V30 15 C 0.3752 3.662 0.5858 0 CFG=2
M  V30 16 O 3.1049 1.5424 -7.4746 0
M  V30 17 C 3.0897 3.7632 -6.4116 0
M  V30 18 O 3.0942 5.8577 -5.3946 0
M  V30 19 C -0.1083 -0.7554 0.6615 0
M  V30 20 C 0.5113 0.4433 2.4046 0
M  V30 21 C -0.1198 4.3433 1.8581 0
M  V30 22 C 3.659 2.1177 -8.6516 0
M  V30 23 C 2.8914 6.6783 -4.2505 0
M  V30 24 N -0.3309 -1.2062 -0.5809 0
M  V30 25 C -0.4331 -1.3903 1.8493 0
M  V30 26 N -0.0578 -0.6201 2.9307 0
M  V30 27 O 0.9779 4.9562 2.5336 0
M  V30 28 C -0.9167 -2.4179 -0.5599 0
M  V30 29 C -1.0623 -2.6478 1.7561 0
M  V30 30 N -1.2961 -3.1438 0.5127 0
M  V30 31 N -1.4274 -3.3512 2.8804 0
M  V30 32 C -2.0841 -4.6407 2.8216 0 CFG=1
M  V30 33 C -1.7689 -5.3866 4.1101 0
M  V30 34 C -3.5956 -4.4627 2.6079 0
M  V30 35 C -2.7197 -5.532 5.1391 0
M  V30 36 C -0.4761 -5.9098 4.2942 0
M  V30 37 C -4.286 -3.9844 3.8814 0
M  V30 38 C -2.3682 -6.221 6.3106 0
M  V30 39 C -4.1304 -5.0183 4.9926 0
M  V30 40 C -0.1371 -6.5825 5.4673 0
M  V30 41 C -1.0842 -6.7401 6.4742 0
M  V30 42 H 0.3478 3.4292 -2.4371 0
M  V30 43 H -0.6251 1.1471 -1.3593 0
M  V30 44 H 2.207 0.6889 -5.2797 0
M  V30 45 H 2.1324 4.4635 -3.2182 0
M  V30 46 H 1.9593 1.0411 -0.2452 0
M  V30 47 H -1.4789 2.5355 0.4592 0
M  V30 48 H -2.1114 3.4075 -1.5324 0
M  V30 49 H 0.9175 4.3978 -0.0213 0
M  V30 50 H 3.4774 4.2827 -7.2825 0
M  V30 51 H 0.9615 1.2499 2.9705 0
M  V30 52 H -0.8588 5.1179 1.6334 0
M  V30 53 H -0.5633 3.6193 2.5492 0
M  V30 54 H 2.9746 2.8506 -9.0914 0
M  V30 55 H 3.8003 1.3147 -9.3813 0
M  V30 56 H 4.6396 2.5618 -8.4507 0
M  V30 57 H 1.8374 6.6866 -3.9538 0
M  V30 58 H 3.1701 7.7018 -4.5192 0
M  V30 59 H 3.5337 6.3645 -3.421 0
M  V30 60 H 1.6901 4.2894 2.5641 0
M  V30 61 H -1.1136 -2.8676 -1.5289 0
M  V30 62 H -1.2213 -2.9313 3.7793 0
M  V30 63 H -1.6874 -5.2396 1.9907 0
M  V30 64 H -4.0346 -5.4233 2.3069 0
M  V30 65 H -3.7968 -3.7569 1.7937 0
M  V30 66 H 0.2743 -5.7828 3.5159 0
M  V30 67 H -5.3512 -3.8123 3.6892 0
M  V30 68 H -3.8618 -3.0241 4.1999 0
M  V30 69 H -3.0987 -6.3559 7.1056 0
M  V30 70 H -4.7826 -5.8755 4.7829 0
M  V30 71 H -4.4652 -4.5722 5.9369 0
M  V30 72 H 0.866 -6.9802 5.5944 0
M  V30 73 H -0.8234 -7.2666 7.3884 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 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 2 38 41
M  V30 41 1 11 17
M  V30 42 1 12 15
M  V30 43 1 25 26
M  V30 44 1 29 30
M  V30 45 1 37 39
M  V30 46 1 40 41
M  V30 47 1 3 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 14 48
M  V30 54 1 15 49
M  V30 55 1 17 50
M  V30 56 1 20 51
M  V30 57 1 21 52
M  V30 58 1 21 53
M  V30 59 1 22 54
M  V30 60 1 22 55
M  V30 61 1 22 56
M  V30 62 1 23 57
M  V30 63 1 23 58
M  V30 64 1 23 59
M  V30 65 1 27 60
M  V30 66 1 28 61
M  V30 67 1 31 62
M  V30 68 1 32 63
M  V30 69 1 34 64
M  V30 70 1 34 65
M  V30 71 1 36 66
M  V30 72 1 37 67
M  V30 73 1 37 68
M  V30 74 1 38 69
M  V30 75 1 39 70
M  V30 76 1 39 71
M  V30 77 1 40 72
M  V30 78 1 41 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 8 9 15 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04477

>  <SMILES>
[H]N([C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N=CN=C12)N([H])[C@@H]1CCCC2=CC=CC=C12)C(=O)C1=CC(OC)=CC(OC)=C1

>  <SYNONYMS>
N-1,2,3,4-Tetrahydronaphth-1-yl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

$$$$
DB04478
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 S -1.767 -2.7318 0.0 0
M  V30 2 O -1.0921 -3.9678 0.319 0
M  V30 3 O -2.5861 -2.0446 0.9714 0
M  V30 4 N -0.6313 -1.6295 -0.5858 0
M  V30 5 N -2.6861 -2.9851 -1.4024 0
M  V30 6 C -1.1919 -0.2949 -0.972 0
M  V30 7 C 0.5886 -1.5264 0.2843 0
M  V30 8 C -3.9768 -3.6572 -1.1359 0
M  V30 9 C -1.9519 -3.6448 -2.5052 0
M  V30 10 C -0.9717 0.7799 0.108 0
M  V30 11 C 1.3389 -0.1948 0.1071 0
M  V30 12 N 0.4549 0.9409 0.4015 0
M  V30 13 C 1.0131 2.117 0.8553 0
M  V30 14 N 2.3491 2.2559 0.767 0
M  V30 15 C 0.2483 3.1339 1.3951 0
M  V30 16 C 2.9136 3.3992 1.2128 0
M  V30 17 C 0.9039 4.2688 1.8179 0
M  V30 18 N 2.2304 4.4357 1.7315 0
M  V30 19 C 4.4173 3.5234 1.1136 0
M  V30 20 O 5.0779 2.9635 2.2506 0
M  V30 21 H -2.2595 -0.3638 -1.2067 0
M  V30 22 H -0.6966 0.0048 -1.9045 0
M  V30 23 H 0.3005 -1.626 1.3386 0
M  V30 24 H 1.2596 -2.3549 0.0322 0
M  V30 25 H -3.8217 -4.6609 -0.7284 0
M  V30 26 H -4.5809 -3.067 -0.4405 0
M  V30 27 H -4.5512 -3.7437 -2.0641 0
M  V30 28 H -1.7239 -4.687 -2.262 0
M  V30 29 H -1.0255 -3.1129 -2.7378 0
M  V30 30 H -2.5638 -3.6274 -3.4134 0
M  V30 31 H -1.5027 0.5147 1.0292 0
M  V30 32 H -1.399 1.7146 -0.2738 0
M  V30 33 H 1.7151 -0.1054 -0.9192 0
M  V30 34 H 2.2027 -0.2174 0.783 0
M  V30 35 H -0.8227 3.0575 1.5141 0
M  V30 36 H 0.3579 5.0984 2.2569 0
M  V30 37 H 4.7714 3.0042 0.2169 0
M  V30 38 H 4.6976 4.5791 1.0357 0
M  V30 39 H 6.0276 3.1098 2.1158 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 5 9
M  V30 9 1 6 10
M  V30 10 1 7 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 2 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 11 12
M  V30 21 1 17 18
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 11 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04478

>  <SMILES>
CN(C)S(=O)(=O)N1CCN(CC1)C1=CC=NC(CO)=N1

>  <SYNONYMS>


$$$$
DB04479
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 O -2.9251 1.0555 -0.2435 0
M  V30 2 N -2.1591 0.8042 -1.1826 0 CHG=1
M  V30 3 O -2.3708 1.0949 -2.3679 0 CHG=-1
M  V30 4 C -0.9222 0.0974 -0.882 0
M  V30 5 C -0.2335 0.3159 0.3032 0
M  V30 6 C -0.4214 -0.822 -1.8257 0
M  V30 7 C 0.9415 -0.4002 0.517 0
M  V30 8 C -0.4479 1.1868 1.4522 0
M  V30 9 C 0.7683 -1.5252 -1.5695 0
M  V30 10 C 1.4725 0.0103 1.8124 0
M  V30 11 C 1.4658 -1.3166 -0.3803 0
M  V30 12 C 0.5377 1.0195 2.3454 0
M  V30 13 O 2.4829 -0.393 2.3467 0
M  V30 14 H -0.9488 -1.001 -2.7622 0
M  V30 15 H -1.2836 1.8624 1.5638 0
M  V30 16 H 1.1475 -2.2342 -2.3035 0
M  V30 17 H 2.3885 -1.8457 -0.1606 0
M  V30 18 H 0.673 1.5067 3.2958 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 2 8 12
M  V30 12 2 10 13
M  V30 13 1 9 11
M  V30 14 1 10 12
M  V30 15 1 6 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 11 17
M  V30 19 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04479

>  <SMILES>
[O-][N+](=O)C1=CC=CC2=C1C=CC2=O

>  <SYNONYMS>


$$$$
DB04480
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.4612 3.2194 2.4943 0
M  V30 2 C 2.7339 2.2628 1.9022 0
M  V30 3 C 2.3455 1.147 2.6349 0
M  V30 4 C 2.3794 2.4017 0.5656 0
M  V30 5 C 1.5866 0.1498 2.0193 0
M  V30 6 C 1.621 1.4052 -0.0516 0
M  V30 7 C 1.2173 0.2751 0.6723 0
M  V30 8 C 0.4416 -0.7646 0.0279 0
M  V30 9 C -0.8518 -0.7605 -0.6353 0
M  V30 10 C 0.8808 -2.0563 -0.1002 0
M  V30 11 N -1.1368 -1.9937 -1.1358 0
M  V30 12 C -1.7999 0.3594 -0.7886 0
M  V30 13 N -0.0841 -2.7102 -0.7772 0
M  V30 14 C 2.0023 -2.9597 0.2095 0
M  V30 15 N -1.5269 1.501 -0.1077 0
M  V30 16 C -2.929 0.2342 -1.5941 0
M  V30 17 C 0.2023 -4.1047 -1.0452 0
M  V30 18 C 1.7071 -4.1675 -0.7217 0
M  V30 19 C -2.3837 2.5417 -0.2256 0
M  V30 20 C -3.8015 1.3127 -1.7075 0
M  V30 21 C -3.527 2.4854 -1.0141 0
M  V30 22 C -2.0536 3.7882 0.5385 0
M  V30 23 H 2.6301 1.0625 3.6783 0
M  V30 24 H 2.6887 3.2827 0.0136 0
M  V30 25 H 1.2739 -0.717 2.5959 0
M  V30 26 H 1.3356 1.5189 -1.0947 0
M  V30 27 H 1.9703 -3.2683 1.2595 0
M  V30 28 H 2.9791 -2.52 -0.0084 0
M  V30 29 H -3.1305 -0.6899 -2.1267 0
M  V30 30 H -0.0215 -4.3343 -2.0892 0
M  V30 31 H -0.3997 -4.7069 -0.3594 0
M  V30 32 H 2.0014 -5.122 -0.2752 0
M  V30 33 H 2.2798 -4.0506 -1.6512 0
M  V30 34 H -4.6878 1.2351 -2.3302 0
M  V30 35 H -4.1955 3.3369 -1.0881 0
M  V30 36 H -1.1268 3.6628 1.1076 0
M  V30 37 H -1.9198 4.6289 -0.1491 0
M  V30 38 H -2.8569 4.0237 1.2436 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 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 2 16 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 6 7
M  V30 23 1 11 13
M  V30 24 1 17 18
M  V30 25 1 20 21
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 6 26
M  V30 30 1 14 27
M  V30 31 1 14 28
M  V30 32 1 16 29
M  V30 33 1 17 30
M  V30 34 1 17 31
M  V30 35 1 18 32
M  V30 36 1 18 33
M  V30 37 1 20 34
M  V30 38 1 21 35
M  V30 39 1 22 36
M  V30 40 1 22 37
M  V30 41 1 22 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04480

>  <SMILES>
CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1

>  <SYNONYMS>


$$$$
DB04481
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 O 0.0 0.8428 1.3028 0
M  V30 2 C 0.8527 0.3617 0.2425 0 CFG=2
M  V30 3 C 0.0756 0.3167 -1.0925 0 CFG=2
M  V30 4 C 1.4248 -0.9959 0.661 0
M  V30 5 O -0.0594 1.6765 -1.5551 0
M  V30 6 C -1.3375 -0.2802 -1.0149 0
M  V30 7 O 0.3909 -1.9116 1.0022 0
M  V30 8 O -2.1744 0.5307 -0.183 0
M  V30 9 H 0.5879 1.2511 1.9667 0
M  V30 10 H 1.6755 1.0803 0.1401 0
M  V30 11 H 0.6668 -0.2155 -1.845 0
M  V30 12 H 2.0529 -0.8788 1.5505 0
M  V30 13 H 2.0339 -1.4343 -0.1348 0
M  V30 14 H -0.8716 2.0171 -1.1267 0
M  V30 15 H -1.7953 -0.2767 -2.0095 0
M  V30 16 H -1.3474 -1.306 -0.6417 0
M  V30 17 H -0.2003 -1.4424 1.6221 0
M  V30 18 H -1.6707 0.6768 0.6468 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 6 8
M  V30 8 1 1 9
M  V30 9 1 2 10
M  V30 10 1 3 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 8 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04481

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

>  <SYNONYMS>
(2R,3S)-butane-1,2,3,4-tetrol; Erythrit; Erythrite; Erythritol; Erythro-tetritol; Erythrol; L-erythritol; Mesoerythritol; Phycite; Phycitol

$$$$
DB04482
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.1614 -0.1614 0.2421 0 CFG=1
M  V30 2 O 1.0912 -1.1644 0.8329 0
M  V30 3 O -0.0383 -0.2069 -1.3428 0
M  V30 4 O -1.3613 -0.239 0.7557 0
M  V30 5 O 0.5007 1.3701 0.5515 0
M  V30 6 C 1.0733 -0.1326 -2.2203 0 CFG=1
M  V30 7 C -1.9291 -1.5174 0.9619 0
M  V30 8 O 0.4901 0.1688 -3.5032 0
M  V30 9 C 2.1005 0.977 -1.7994 0
M  V30 10 C 1.7227 -1.5217 -2.291 0
M  V30 11 C -2.6942 -1.5403 2.286 0 CFG=1
M  V30 12 C 1.3747 0.1334 -4.636 0 CFG=1
M  V30 13 O 2.216 2.0906 -2.2899 0
M  V30 14 O 2.9246 0.6044 -0.7993 0
M  V30 15 C 2.718 -1.6154 -3.439 0 CFG=2
M  V30 16 O -1.7532 -1.4534 3.3843 0
M  V30 17 C -3.692 -0.3856 2.4431 0 CFG=1
M  V30 18 C 2.064 -1.2347 -4.7687 0 CFG=1
M  V30 19 C 0.5143 0.4835 -5.8714 0 CFG=2
M  V30 20 O 3.211 -2.9555 -3.5241 0
M  V30 21 C -2.1513 -0.3525 4.2177 0 CFG=2
M  V30 22 O -4.8662 -0.8319 3.1577 0
M  V30 23 C -2.9635 0.6082 3.3397 0 CFG=2
M  V30 24 O 1.1301 -2.2745 -5.1125 0
M  V30 25 O 1.1749 0.0961 -7.0871 0
M  V30 26 C 0.2115 1.9873 -5.9424 0
M  V30 27 N -0.99 0.1902 4.9229 0
M  V30 28 O -3.8882 1.4019 4.0899 0
M  V30 29 O 1.3905 2.7163 -6.285 0
M  V30 30 C 0.0013 0.8924 4.2347 0
M  V30 31 C -0.8748 -0.0428 6.2788 0
M  V30 32 O -0.0518 1.0926 3.0219 0
M  V30 33 N 1.0714 1.3881 4.9414 0
M  V30 34 C 0.1631 0.4104 6.978 0
M  V30 35 C 1.166 1.1726 6.2149 0
M  V30 36 N 2.2523 1.6857 6.8528 0
M  V30 37 H 0.4436 1.4895 1.533 0
M  V30 38 H -2.6101 -1.7192 0.1291 0
M  V30 39 H -1.1561 -2.2922 0.9681 0
M  V30 40 H 2.2242 -1.792 -1.3554 0
M  V30 41 H 0.9442 -2.2874 -2.416 0
M  V30 42 H -3.1983 -2.5088 2.3816 0
M  V30 43 H 2.1543 0.8935 -4.5122 0
M  V30 44 H 3.4068 1.4244 -0.5603 0
M  V30 45 H 3.5771 -0.9639 -3.2447 0
M  V30 46 H -4.037 0.054 1.5027 0
M  V30 47 H 2.8262 -1.2248 -5.5565 0
M  V30 48 H -0.437 -0.06 -5.8171 0
M  V30 49 H 2.4963 -3.4631 -3.9603 0
M  V30 50 H -2.8318 -0.771 4.9727 0
M  V30 51 H -5.3679 -1.4099 2.5535 0
M  V30 52 H -2.3464 1.2765 2.7379 0
M  V30 53 H 0.8961 -2.1201 -6.0475 0
M  V30 54 H 0.5693 0.3121 -7.8212 0
M  V30 55 H -0.5192 2.1829 -6.7339 0
M  V30 56 H -0.1865 2.3745 -5.0 0
M  V30 57 H -4.6848 0.8396 4.1893 0
M  V30 58 H 1.8952 2.1621 -6.9093 0
M  V30 59 H -1.6593 -0.6153 6.764 0
M  V30 60 H 0.2878 0.2462 8.0376 0
M  V30 61 H 2.9243 2.1976 6.2947 0
M  V30 62 H 2.4289 1.5707 7.8394 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 1 6 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 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 12 19
M  V30 19 1 15 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 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 35 36
M  V30 36 1 15 18
M  V30 37 1 21 23
M  V30 38 1 34 35
M  V30 39 1 5 37
M  V30 40 1 7 38
M  V30 41 1 7 39
M  V30 42 1 10 40
M  V30 43 1 10 41
M  V30 44 1 11 42
M  V30 45 1 12 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 21 50
M  V30 53 1 22 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 26 56
M  V30 59 1 28 57
M  V30 60 1 29 58
M  V30 61 1 31 59
M  V30 62 1 34 60
M  V30 63 1 36 61
M  V30 64 1 36 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 12 15 17 18 19 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04482

>  <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]1O

>  <SYNONYMS>


$$$$
DB04483
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 F 1.1106 -1.2693 1.825 0
M  V30 2 C 1.4711 -0.0747 1.2551 0 CFG=2
M  V30 3 C 0.3594 0.9344 1.5591 0 CFG=1
M  V30 4 C 1.5895 -0.2557 -0.2512 0 CFG=1
M  V30 5 O -0.8858 0.5389 0.9865 0
M  V30 6 O 0.1723 1.0601 2.9603 0
M  V30 7 O 2.5841 -1.231 -0.5822 0
M  V30 8 C 0.2345 -0.6608 -0.8446 0 CFG=1
M  V30 9 C -0.8218 0.3818 -0.4416 0 CFG=1
M  V30 10 O 0.3933 -0.7438 -2.2656 0
M  V30 11 C -2.2239 -0.0247 -0.9056 0
M  V30 12 O -3.1655 0.977 -0.5229 0
M  V30 13 H 2.4225 0.2125 1.7126 0
M  V30 14 H 0.6233 1.9266 1.1756 0
M  V30 15 H 1.9261 0.6828 -0.7095 0
M  V30 16 H 0.1313 0.1452 3.2943 0
M  V30 17 H 2.4689 -1.4094 -1.5364 0
M  V30 18 H -0.0324 -1.6606 -0.4799 0
M  V30 19 H -0.5893 1.3606 -0.8819 0
M  V30 20 H -0.3367 -1.2841 -2.6192 0
M  V30 21 H -2.2738 -0.1366 -1.9921 0
M  V30 22 H -2.5376 -0.9637 -0.4378 0
M  V30 23 H -2.9962 1.1508 0.4245 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 11 12
M  V30 12 1 8 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04483

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

>  <SYNONYMS>
2-deoxy-2-fluoro-beta-D-mannose

$$$$
DB04484
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 -3.1107 -0.4661 -1.8655 0
M  V30 2 C -2.8986 0.1559 -0.5986 0
M  V30 3 C -1.5482 -0.2914 0.0014 0 CFG=1
M  V30 4 N -1.5334 -1.7663 0.1221 0
M  V30 5 C -0.3761 0.1957 -0.8815 0
M  V30 6 C 0.9358 0.3002 -0.135 0
M  V30 7 C 1.4127 1.5462 0.2961 0
M  V30 8 C 1.6897 -0.8465 0.1453 0
M  V30 9 C 2.6217 1.6413 0.9879 0
M  V30 10 C 2.8975 -0.7503 0.8379 0
M  V30 11 C 3.364 0.4935 1.2582 0
M  V30 12 H -3.9662 -0.1445 -2.1992 0
M  V30 13 H -3.7243 -0.1284 0.0629 0
M  V30 14 H -2.9232 1.2423 -0.7336 0
M  V30 15 H -1.4603 0.1403 1.0056 0
M  V30 16 H -1.7553 -2.1363 -0.8074 0
M  V30 17 H -2.3136 -2.0589 0.7082 0
M  V30 18 H -0.2424 -0.4545 -1.7565 0
M  V30 19 H -0.614 1.1852 -1.2942 0
M  V30 20 H 0.8471 2.4524 0.0942 0
M  V30 21 H 1.3307 -1.8243 -0.1692 0
M  V30 22 H 2.9843 2.6116 1.3163 0
M  V30 23 H 3.4707 -1.6482 1.0514 0
M  V30 24 H 4.3041 0.5672 1.7977 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 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 2 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 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 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>
DB04484

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

>  <SYNONYMS>


$$$$
DB04485
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 -1.1883 1.109 1.109 0
M  V30 2 C -0.4646 0.1571 1.3919 0
M  V30 3 N 0.168 -0.6629 0.4677 0
M  V30 4 N -0.2518 -0.156 2.7084 0
M  V30 5 C 0.9733 -1.713 0.8739 0
M  V30 6 C 0.0213 -0.3999 -0.9641 0 CFG=2
M  V30 7 C 0.5135 -1.1785 3.1852 0
M  V30 8 C 1.1793 -2.0144 2.1618 0
M  V30 9 O 0.6331 0.8599 -1.2698 0
M  V30 10 C -1.4065 -0.3982 -1.4981 0
M  V30 11 O 0.6421 -1.3941 4.3849 0
M  V30 12 C 2.0416 -3.1352 2.6409 0
M  V30 13 C -0.2719 1.5873 -2.1239 0 CFG=1
M  V30 14 C -1.6701 1.0449 -1.8622 0 CFG=1
M  V30 15 C -0.1446 3.077 -1.8189 0
M  V30 16 O -2.5071 1.117 -3.0091 0
M  V30 17 O 1.1822 3.5148 -2.1125 0
M  V30 18 H -0.7075 0.4294 3.3902 0
M  V30 19 H 1.4505 -2.2977 0.0918 0
M  V30 20 H 0.587 -1.1589 -1.5184 0
M  V30 21 H -1.468 -1.0333 -2.3913 0
M  V30 22 H -2.1426 -0.797 -0.7922 0
M  V30 23 H 1.4546 -3.8458 3.2318 0
M  V30 24 H 2.8569 -2.7534 3.2639 0
M  V30 25 H 2.4903 -3.6867 1.8081 0
M  V30 26 H 0.0409 1.3992 -3.1586 0
M  V30 27 H -2.172 1.5656 -1.0417 0
M  V30 28 H -0.8396 3.6671 -2.4231 0
M  V30 29 H -0.3294 3.2847 -0.76 0
M  V30 30 H -2.7598 2.0487 -3.1358 0
M  V30 31 H 1.7706 2.8876 -1.6492 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>
DB04485

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

>  <SYNONYMS>
2'-deoxy-5-methyluridine; 2'-deoxythymidine; 2'-thymidine; Deoxyribosylthymine; Deoxythymidine; dThd; Thymidine; Thymine 2'-deoxyriboside; Thymine deoxyriboside

$$$$
DB04486
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 O -3.3745 -0.3064 -4.1428 0
M  V30 2 C -3.499 -0.0953 -2.9453 0
M  V30 3 O -4.3248 0.8769 -2.5066 0
M  V30 4 C -2.7535 -0.8027 -1.8081 0 CFG=1
M  V30 5 N -2.4807 -2.2007 -2.1967 0
M  V30 6 C -1.4725 -0.0157 -1.4955 0
M  V30 7 C -0.7588 -0.4925 -0.2264 0
M  V30 8 C 0.4502 0.3901 0.0927 0
M  V30 9 C 1.1656 -0.0821 1.3597 0
M  V30 10 C 2.3731 0.8015 1.6794 0
M  V30 11 C 3.0837 0.329 2.9466 0
M  V30 12 N 4.2233 1.1902 3.238 0
M  V30 13 H -4.7289 1.2248 -3.329 0
M  V30 14 H -3.4138 -0.826 -0.9336 0
M  V30 15 H -2.0491 -2.2015 -3.1237 0
M  V30 16 H -1.8097 -2.6233 -1.5611 0
M  V30 17 H -1.7251 1.0468 -1.3802 0
M  V30 18 H -0.7829 -0.0696 -2.3484 0
M  V30 19 H -0.4228 -1.5283 -0.3457 0
M  V30 20 H -1.4592 -0.4723 0.6171 0
M  V30 21 H 0.1231 1.429 0.2222 0
M  V30 22 H 1.1495 0.3739 -0.7519 0
M  V30 23 H 1.4943 -1.1205 1.2307 0
M  V30 24 H 0.4655 -0.0669 2.2039 0
M  V30 25 H 3.0712 0.7851 0.8329 0
M  V30 26 H 2.0425 1.8403 1.805 0
M  V30 27 H 3.4299 -0.703 2.825 0
M  V30 28 H 2.3931 0.3515 3.7964 0
M  V30 29 H 4.7143 0.8357 4.0578 0
M  V30 30 H 4.8895 1.152 2.4677 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 11 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 12 29
M  V30 29 1 12 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>
DB04486

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

>  <SYNONYMS>


$$$$
DB04487
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 O 2.0788 -2.6954 -0.3847 0
M  V30 2 C 1.8732 -1.9136 0.5662 0
M  V30 3 O 2.2213 -1.9295 1.7953 0 CHG=-1
M  V30 4 C 1.0407 -0.6185 0.2853 0 CFG=2
M  V30 5 N 0.8722 0.1446 1.6104 0 CHG=1
M  V30 6 C -0.3339 -0.9746 -0.2829 0
M  V30 7 C 1.4199 1.5025 1.6612 0
M  V30 8 C -1.235 0.226 -0.6359 0
M  V30 9 C -2.6191 -0.2742 -1.0595 0
M  V30 10 C -0.6387 1.0875 -1.7501 0
M  V30 11 H 1.6219 0.0167 -0.3906 0
M  V30 12 H -0.0656 0.0284 2.0003 0
M  V30 13 H 1.4685 -0.4811 2.2195 0
M  V30 14 H -0.2021 -1.5902 -1.1827 0
M  V30 15 H -0.8589 -1.6163 0.4382 0
M  V30 16 H 2.4682 1.4716 1.3544 0
M  V30 17 H 1.3372 1.8548 2.6917 0
M  V30 18 H 0.8324 2.1376 0.9952 0
M  V30 19 H -1.3718 0.8553 0.2511 0
M  V30 20 H -3.0828 -0.8602 -0.2589 0
M  V30 21 H -2.5581 -0.9066 -1.9517 0
M  V30 22 H -3.2847 0.5659 -1.2845 0
M  V30 23 H 0.3023 1.55 -1.4396 0
M  V30 24 H -0.4457 0.4942 -2.6502 0
M  V30 25 H -1.3237 1.8981 -2.0216 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 1 8 9
M  V30 9 1 8 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 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 8 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 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>
DB04487

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

>  <SYNONYMS>


$$$$
DB04488
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 S -1.6094 1.1264 0.2412 0
M  V30 2 C -1.5466 2.1223 -1.3248 0 CFG=1
M  V30 3 C -2.7125 2.1857 1.2114 0
M  V30 4 N -1.3769 3.5392 -0.9643 0
M  V30 5 C -0.1484 2.2422 -2.0253 0 CFG=1
M  V30 6 C -2.2236 3.6338 1.3636 0 CFG=2
M  V30 7 C -0.0245 3.5266 -1.1387 0
M  V30 8 C -2.1843 4.279 -0.028 0 CFG=1
M  V30 9 N 0.8032 1.1589 -1.7411 0
M  V30 10 C -0.908 3.7138 2.1555 0
M  V30 11 O 0.8135 4.2954 -0.7253 0
M  V30 12 C -1.9931 5.7995 -0.0364 0
M  V30 13 C 0.6024 0.0777 -2.443 0
M  V30 14 O -0.5689 5.072 2.4801 0
M  V30 15 O -2.4281 6.5808 0.8002 0
M  V30 16 O -1.4098 6.2821 -1.1519 0
M  V30 17 O -0.2737 -0.1589 -3.3003 0 CHG=-1
M  V30 18 C 1.6052 -1.0435 -2.123 0
M  V30 19 C -1.1531 5.5883 3.5941 0
M  V30 20 C 1.1771 -1.8195 -0.8747 0
M  V30 21 O -1.942 5.004 4.3247 0
M  V30 22 C -0.677 6.9911 3.8169 0
M  V30 23 C 2.2808 -2.7278 -0.3313 0
M  V30 24 C 2.7222 -3.8533 -1.2724 0
M  V30 25 C 1.6621 -4.9333 -1.5247 0 CFG=2
M  V30 26 N 1.3028 -5.6214 -0.284 0
M  V30 27 C 2.2538 -5.9622 -2.4936 0
M  V30 28 C 0.1949 -6.4404 -0.2028 0
M  V30 29 O 2.9401 -6.9323 -2.1986 0
M  V30 30 O 2.0097 -5.6747 -3.7878 0
M  V30 31 O -0.5336 -6.6938 -1.1562 0
M  V30 32 C -0.0042 -7.0482 1.1881 0
M  V30 33 N -0.3942 -6.0141 2.1535 0
M  V30 34 H -2.3933 1.9556 -1.9972 0
M  V30 35 H -3.704 2.167 0.7443 0
M  V30 36 H -2.8257 1.7295 2.201 0
M  V30 37 H -0.1822 2.5229 -3.0883 0
M  V30 38 H -2.9847 4.172 1.9448 0
M  V30 39 H -3.1989 4.1811 -0.4451 0
M  V30 40 H -0.9718 3.1199 3.0763 0
M  V30 41 H -0.0629 3.3051 1.5964 0
M  V30 42 H -1.3048 7.2395 -0.9908 0
M  V30 43 H 2.5893 -0.5843 -1.9629 0
M  V30 44 H 1.6992 -1.7189 -2.9821 0
M  V30 45 H 0.2707 -2.3982 -1.0857 0
M  V30 46 H 0.9044 -1.1124 -0.0813 0
M  V30 47 H 0.3938 6.9873 4.0339 0
M  V30 48 H -0.8881 7.6033 2.9369 0
M  V30 49 H -1.2074 7.422 4.671 0
M  V30 50 H 1.9493 -3.1517 0.6238 0
M  V30 51 H 3.1581 -2.111 -0.0979 0
M  V30 52 H 3.6112 -4.3249 -0.8308 0
M  V30 53 H 3.0597 -3.4324 -2.2269 0
M  V30 54 H 0.7473 -4.5235 -1.9662 0
M  V30 55 H 1.9238 -5.5478 0.5082 0
M  V30 56 H 2.4137 -6.4133 -4.2838 0
M  V30 57 H -0.7789 -7.8186 1.1345 0
M  V30 58 H 0.9331 -7.5199 1.5013 0
M  V30 59 H 0.1901 -5.187 2.0443 0
M  V30 60 H -0.271 -6.3596 3.1012 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 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 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 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 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 32 33
M  V30 33 1 5 7
M  V30 34 1 6 8
M  V30 35 1 2 34
M  V30 36 1 3 35
M  V30 37 1 3 36
M  V30 38 1 5 37
M  V30 39 1 6 38
M  V30 40 1 8 39
M  V30 41 1 10 40
M  V30 42 1 10 41
M  V30 43 1 16 42
M  V30 44 1 18 43
M  V30 45 1 18 44
M  V30 46 1 20 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 23 51
M  V30 53 1 24 52
M  V30 54 1 24 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 30 56
M  V30 58 1 32 57
M  V30 59 1 32 58
M  V30 60 1 33 59
M  V30 61 1 33 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 5 6 8 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04488

>  <SMILES>
[H][C@]12SC[C@@H](COC(C)=O)[C@H](N1C(=O)[C@H]2\N=C(/[O-])CCCC[C@H](NC(=O)CN)C(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04489
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 1.3382 -0.5508 0.3147 0
M  V30 2 C 0.7323 -0.5849 2.0579 0 CFG=2
M  V30 3 C -0.0048 0.4265 -0.4412 0
M  V30 4 C 1.9385 -0.8161 2.9609 0
M  V30 5 C -0.3576 -1.644 2.2181 0
M  V30 6 C 0.3026 0.7148 -1.9107 0
M  V30 7 O 2.7831 0.0174 3.2553 0
M  V30 8 O 2.0719 -2.0797 3.4127 0
M  V30 9 C -0.9367 -1.5908 3.6028 0
M  V30 10 N -0.8133 1.48 -2.4714 0
M  V30 11 O -0.7345 -0.7408 4.4526 0
M  V30 12 O -1.7834 -2.6112 3.8387 0
M  V30 13 C -0.7336 1.8413 -3.6987 0
M  V30 14 N 0.2535 1.6158 -4.5831 0
M  V30 15 N -1.7401 2.5443 -4.241 0
M  V30 16 H 0.3387 0.405 2.3185 0
M  V30 17 H -0.9463 -0.1259 -0.3618 0
M  V30 18 H -0.1159 1.369 0.1058 0
M  V30 19 H -1.1839 -1.4649 1.5218 0
M  V30 20 H 0.0355 -2.6526 2.045 0
M  V30 21 H 1.2324 1.2921 -1.987 0
M  V30 22 H 0.4208 -0.2287 -2.4577 0
M  V30 23 H 2.9051 -2.047 3.9298 0
M  V30 24 H -2.0938 -2.4663 4.7573 0
M  V30 25 H 1.0792 1.1025 -4.3127 0
M  V30 26 H 0.2555 2.048 -5.4924 0
M  V30 27 H -1.8125 2.7429 -5.2235 0
M  V30 28 H -2.5289 2.7528 -3.6438 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 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 2 16
M  V30 16 1 3 17
M  V30 17 1 3 18
M  V30 18 1 5 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 6 22
M  V30 22 1 8 23
M  V30 23 1 12 24
M  V30 24 1 14 25
M  V30 25 1 14 26
M  V30 26 1 15 27
M  V30 27 1 15 28
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>
DB04489

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

>  <SYNONYMS>
GEMSA

$$$$
DB04490
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.081 -1.9471 2.1907 0
M  V30 2 C -0.4622 -1.7167 0.4344 0
M  V30 3 C -0.0132 -0.3787 -0.0715 0
M  V30 4 C 1.2352 -0.2168 -0.6651 0
M  V30 5 C -0.817 0.7592 0.0494 0
M  V30 6 N 1.7025 0.9574 -1.147 0
M  V30 7 C -0.359 1.9831 -0.4298 0
M  V30 8 C 0.8945 2.0307 -1.0159 0
M  V30 9 H -0.5933 -3.1815 2.2946 0
M  V30 10 H 0.0141 -2.5204 -0.1377 0
M  V30 11 H -1.5425 -1.8289 0.2892 0
M  V30 12 H 1.9209 -1.0531 -0.7754 0
M  V30 13 H -1.7948 0.6989 0.5209 0
M  V30 14 H -0.9636 2.8791 -0.3448 0
M  V30 15 H 1.2957 2.9623 -1.4044 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 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 7 8
M  V30 9 1 1 9
M  V30 10 1 2 10
M  V30 11 1 2 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04490

>  <SMILES>
SCC1=CC=CN=C1

>  <SYNONYMS>


$$$$
DB04491
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 P -0.4753 -0.7922 -1.03 0
M  V30 2 O -1.0434 -2.1629 -1.268 0
M  V30 3 O -1.6287 0.2598 -0.5982 0
M  V30 4 O 0.4616 -0.7657 0.2939 0
M  V30 5 C -1.2605 1.6164 -0.396 0
M  V30 6 C 1.538 -1.692 0.3483 0
M  V30 7 C -2.0666 2.1531 0.7769 0
M  V30 8 C -1.5526 2.3942 -1.6706 0
M  V30 9 C 1.1794 -2.7983 1.3288 0
M  V30 10 C 2.7813 -0.9383 0.7964 0
M  V30 11 H 0.2855 -0.1005 -1.9958 0
M  V30 12 H -0.1931 1.69 -0.1603 0
M  V30 13 H 1.7189 -2.1204 -0.6442 0
M  V30 14 H -1.8583 1.5691 1.68 0
M  V30 15 H -1.828 3.202 0.9774 0
M  V30 16 H -3.1424 2.067 0.5884 0
M  V30 17 H -1.3005 3.453 -1.557 0
M  V30 18 H -0.9759 1.9874 -2.5079 0
M  V30 19 H -2.6093 2.3121 -1.9482 0
M  V30 20 H 0.2742 -3.3215 1.0038 0
M  V30 21 H 1.9895 -3.5284 1.4178 0
M  V30 22 H 0.9646 -2.3888 2.3221 0
M  V30 23 H 3.6479 -1.6029 0.8617 0
M  V30 24 H 3.0117 -0.1321 0.0914 0
M  V30 25 H 2.6255 -0.4661 1.7728 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 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 1 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 7 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 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04491

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

>  <SYNONYMS>


$$$$
DB04492
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 S 0.4835 3.1465 1.3706 0
M  V30 2 O -0.9441 2.953 1.4637 0
M  V30 3 O 1.0747 4.4579 1.2403 0
M  V30 4 O 1.0713 2.2283 0.17 0
M  V30 5 O 1.1684 2.488 2.6689 0
M  V30 6 C 0.3603 1.0646 -0.2431 0 CFG=2
M  V30 7 C 0.4066 -0.0542 0.8129 0 CFG=2
M  V30 8 C 0.9083 0.5976 -1.601 0 CFG=2
M  V30 9 O 1.7633 -0.2914 1.2162 0
M  V30 10 C -0.2121 -1.3552 0.2679 0 CFG=1
M  V30 11 O 0.2837 -0.6254 -2.0342 0
M  V30 12 C 2.4403 0.4937 -1.7002 0
M  V30 13 N -1.6742 -1.2756 0.1829 0
M  V30 14 C 0.4092 -1.699 -1.1078 0 CFG=2
M  V30 15 O 2.8105 0.1428 -3.0374 0
M  V30 16 C -2.4669 -1.2573 1.3029 0
M  V30 17 O -0.2875 -2.8076 -1.6658 0
M  V30 18 O -2.0112 -1.2617 2.4417 0
M  V30 19 C -3.9426 -1.2617 1.0167 0
M  V30 20 H 2.1064 2.7667 2.6818 0
M  V30 21 H -0.6926 1.3268 -0.4119 0
M  V30 22 H -0.1184 0.2825 1.712 0
M  V30 23 H 0.6117 1.3456 -2.3482 0
M  V30 24 H 1.7163 -0.7213 2.0934 0
M  V30 25 H 0.0081 -2.1846 0.9527 0
M  V30 26 H 2.9237 1.445 -1.4607 0
M  V30 27 H 2.8554 -0.2766 -1.0479 0
M  V30 28 H -2.0895 -1.4409 -0.7293 0
M  V30 29 H 1.4595 -1.9875 -0.996 0
M  V30 30 H 2.109 -0.4398 -3.3834 0
M  V30 31 H 0.2472 -3.0944 -2.4246 0
M  V30 32 H -4.4615 -0.6792 1.783 0
M  V30 33 H -4.3071 -2.2921 1.031 0
M  V30 34 H -4.1564 -0.8177 0.0404 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 6 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 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 16 18
M  V30 18 1 16 19
M  V30 19 1 11 14
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 9 24
M  V30 25 1 10 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 15 30
M  V30 31 1 17 31
M  V30 32 1 19 32
M  V30 33 1 19 33
M  V30 34 1 19 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04492

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

>  <SYNONYMS>


$$$$
DB04493
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 P -3.9266 -1.2808 -0.24 0
M  V30 2 O -4.5365 -0.9767 1.0825 0
M  V30 3 O -2.5104 -0.6075 -0.552 0
M  V30 4 O -3.6867 -2.8401 -0.473 0
M  V30 5 O -4.8452 -0.8907 -1.4816 0
M  V30 6 C -1.5263 -0.67 0.4746 0
M  V30 7 C -0.1774 -0.3005 -0.1503 0 CFG=1
M  V30 8 O -0.2827 0.9863 -0.7637 0
M  V30 9 C 0.9466 -0.303 0.8913 0 CFG=1
M  V30 10 O 1.0301 -1.6126 1.483 0
M  V30 11 C 2.3199 0.0586 0.3045 0 CFG=2
M  V30 12 O 3.3055 -0.2643 1.3123 0
M  V30 13 C 2.4665 1.5439 -7.0E-4 0
M  V30 14 O 2.5179 2.3741 0.9145 0
M  V30 15 C 2.6164 1.9515 -1.4606 0
M  V30 16 O 3.0067 3.3116 -1.5897 0
M  V30 17 H -3.4631 -3.2987 0.3569 0
M  V30 18 H -5.779 -1.1049 -1.3115 0
M  V30 19 H -1.8054 0.0519 1.2493 0
M  V30 20 H -1.5037 -1.6758 0.9054 0
M  V30 21 H 0.045 -1.0189 -0.9486 0
M  V30 22 H -1.147 0.986 -1.227 0
M  V30 23 H 0.7061 0.3957 1.7023 0
M  V30 24 H 1.9338 -1.6712 1.861 0
M  V30 25 H 2.559 -0.5499 -0.5721 0
M  V30 26 H 3.3158 0.4935 1.9351 0
M  V30 27 H 3.3937 1.3379 -1.9236 0
M  V30 28 H 1.6767 1.8091 -1.9947 0
M  V30 29 H 2.6254 3.7807 -0.8212 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 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 4 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 8 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 12 26
M  V30 26 1 15 27
M  V30 27 1 15 28
M  V30 28 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04493

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

>  <SYNONYMS>
D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; keto-D-fructose 6-phosphate; Neuberg ester

$$$$
DB04495
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 P 2.7277 -4.1741 -3.5311 0
M  V30 2 O 1.9147 -4.4676 -4.7488 0
M  V30 3 O 3.423 -2.7198 -3.4259 0
M  V30 4 O 1.9386 -4.3851 -2.1542 0
M  V30 5 O 3.9436 -5.2005 -3.35 0
M  V30 6 C 2.5846 -1.6633 -3.208 0
M  V30 7 C 1.7005 -1.2627 -4.2045 0
M  V30 8 C 2.5189 -1.1408 -1.9216 0
M  V30 9 C 0.6301 -0.4435 -3.8654 0
M  V30 10 C 1.4431 -0.3302 -1.5803 0
M  V30 11 C 0.4546 -0.0417 -2.5334 0
M  V30 12 C -0.8767 0.5067 -2.0846 0
M  V30 13 C -1.7302 -0.5997 -1.4225 0 CFG=2
M  V30 14 N -2.1885 -1.6222 -2.3665 0
M  V30 15 C -2.9747 0.0528 -0.7993 0
M  V30 16 C -1.5151 -2.7936 -2.6218 0
M  V30 17 O -4.0729 0.0375 -1.3511 0
M  V30 18 N -2.7382 0.6758 0.4028 0
M  V30 19 O -0.4667 -3.1363 -2.0781 0
M  V30 20 C -2.2038 -3.6679 -3.635 0
M  V30 21 C -3.7593 1.4245 1.1321 0 CFG=2
M  V30 22 C -3.0658 2.286 2.2009 0
M  V30 23 C -4.9147 0.5911 1.6856 0
M  V30 24 O -3.1079 3.5163 2.1099 0
M  V30 25 N -2.3445 1.6478 3.2048 0
M  V30 26 C -4.5235 -0.6552 2.4692 0
M  V30 27 C -2.3481 0.2074 3.4647 0
M  V30 28 C -1.3618 2.451 3.9342 0
M  V30 29 C -3.7341 -0.3618 3.7371 0
M  V30 30 C -0.0122 2.3858 3.2506 0
M  V30 31 C 0.2942 3.2679 2.2069 0
M  V30 32 C 0.9291 1.4128 3.6026 0
M  V30 33 C 1.5187 3.1831 1.5359 0
M  V30 34 C 2.1506 1.3279 2.9246 0
M  V30 35 C 2.471 2.2113 1.88 0
M  V30 36 C 3.7613 2.1175 1.1699 0
M  V30 37 C 3.8255 2.154 -0.2336 0
M  V30 38 C 4.9708 1.9819 1.8736 0
M  V30 39 C 5.0449 2.0428 -0.9076 0
M  V30 40 C 6.1924 1.8758 1.2022 0
M  V30 41 C 6.2281 1.9031 -0.1888 0
M  V30 42 H 1.0818 -3.8884 -2.1377 0
M  V30 43 H 3.6455 -6.1056 -3.5446 0
M  V30 44 H 1.7797 -1.6663 -5.2105 0
M  V30 45 H 3.2319 -1.4525 -1.1631 0
M  V30 46 H -0.1214 -0.216 -4.6177 0
M  V30 47 H 1.3314 -0.0128 -0.5459 0
M  V30 48 H -0.6963 1.3333 -1.3852 0
M  V30 49 H -1.4129 0.9454 -2.9362 0
M  V30 50 H -1.1705 -1.1017 -0.6233 0
M  V30 51 H -3.0965 -1.4586 -2.7931 0
M  V30 52 H -1.7852 0.741 0.7449 0
M  V30 53 H -2.9486 -4.2874 -3.1286 0
M  V30 54 H -1.4652 -4.3102 -4.1224 0
M  V30 55 H -2.6959 -3.0627 -4.4017 0
M  V30 56 H -4.1901 2.1299 0.408 0
M  V30 57 H -5.5482 1.2268 2.3177 0
M  V30 58 H -5.5482 0.2676 0.8502 0
M  V30 59 H -5.4434 -1.1821 2.7526 0
M  V30 60 H -3.9628 -1.3472 1.8298 0
M  V30 61 H -1.7452 0.0252 4.3622 0
M  V30 62 H -1.8473 -0.3145 2.6444 0
M  V30 63 H -1.6851 3.497 3.9958 0
M  V30 64 H -1.296 2.0956 4.9695 0
M  V30 65 H -4.3035 0.305 4.3957 0
M  V30 66 H -3.6135 -1.3104 4.2753 0
M  V30 67 H -0.4214 4.034 1.9094 0
M  V30 68 H 0.7224 0.7081 4.4046 0
M  V30 69 H 1.7291 3.9002 0.7443 0
M  V30 70 H 2.8548 0.5501 3.2154 0
M  V30 71 H 2.9173 2.2536 -0.8241 0
M  V30 72 H 4.9731 1.9696 2.9617 0
M  V30 73 H 5.066 2.0604 -1.9944 0
M  V30 74 H 7.1149 1.7729 1.7676 0
M  V30 75 H 7.1764 1.8162 -0.7124 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 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 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 18 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 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 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 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 2 39 41
M  V30 41 1 10 11
M  V30 42 1 27 29
M  V30 43 1 34 35
M  V30 44 1 40 41
M  V30 45 1 4 42
M  V30 46 1 5 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 12 48
M  V30 52 1 12 49
M  V30 53 1 13 50
M  V30 54 1 14 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 23 57
M  V30 61 1 23 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 28 63
M  V30 67 1 28 64
M  V30 68 1 29 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 37 71
M  V30 75 1 38 72
M  V30 76 1 39 73
M  V30 77 1 40 74
M  V30 78 1 41 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04495

>  <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

>  <SYNONYMS>


$$$$
DB04496
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.89 -0.4812 -0.7219 0
M  V30 2 O -3.9127 -0.5114 0.3572 0
M  V30 3 O -1.7573 0.6447 -0.5805 0
M  V30 4 O -2.0954 -1.844 -0.9462 0
M  V30 5 O -3.4791 -0.2038 -2.1799 0
M  V30 6 C -0.6107 0.5871 -1.415 0
M  V30 7 C 0.6295 0.7207 -0.5252 0 CFG=1
M  V30 8 O 0.6847 2.0643 0.001 0
M  V30 9 C 0.6573 -0.2538 0.6703 0 CFG=1
M  V30 10 O 0.1723 -1.5607 0.3167 0
M  V30 11 C 2.0825 -0.3669 1.2296 0
M  V30 12 O 2.6023 -1.4659 1.438 0
M  V30 13 N 2.7073 0.8134 1.5182 0
M  V30 14 O 4.0113 0.7467 2.0493 0
M  V30 15 H -1.4209 -1.9917 -0.2444 0
M  V30 16 H -4.3022 -0.7083 -2.3107 0
M  V30 17 H -0.5713 -0.3354 -2.0009 0
M  V30 18 H -0.6716 1.4288 -2.1126 0
M  V30 19 H 1.5201 0.589 -1.1503 0
M  V30 20 H -0.2436 2.3438 0.1455 0
M  V30 21 H 0.0264 0.1175 1.487 0
M  V30 22 H 0.8154 -2.1899 0.7193 0
M  V30 23 H 2.3319 1.732 1.2768 0
M  V30 24 H 4.1806 -0.2192 2.0874 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 13 23
M  V30 23 1 14 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04496

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

>  <SYNONYMS>


$$$$
DB04498
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 -1.0018 1.5416 1.5416 0
M  V30 2 C -0.0359 1.1556 0.9022 0
M  V30 3 O 1.2069 1.2598 1.4139 0
M  V30 4 C -0.0572 0.4635 -0.4654 0 CFG=2
M  V30 5 N -1.2058 0.9831 -1.2403 0
M  V30 6 C -0.17 -1.0439 -0.2592 0
M  V30 7 C 1.1829 -1.626 0.0569 0
M  V30 8 O 1.7383 -2.452 -0.6609 0
M  V30 9 H 1.076 1.7561 2.2511 0
M  V30 10 H 0.8552 0.734 -1.0087 0
M  V30 11 H -2.0512 0.9306 -0.6666 0
M  V30 12 H -1.3699 0.4048 -2.0628 0
M  V30 13 H -0.5302 -1.5387 -1.1694 0
M  V30 14 H -0.8535 -1.3027 0.5571 0
M  V30 15 H 1.6541 -1.2907 0.996 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 3 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04498

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

>  <SYNONYMS>


$$$$
DB04499
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 O -2.2353 -1.6761 0.0 0
M  V30 2 C -1.8108 -0.3016 0.0274 0 CFG=1
M  V30 3 C -2.2943 -1.0126 1.2685 0
M  V30 4 C -0.3415 0.0124 -0.1266 0
M  V30 5 C 0.6216 -0.9846 -0.3631 0
M  V30 6 C 0.1004 1.3468 -0.17 0
M  V30 7 C 1.9675 -0.6707 -0.5733 0
M  V30 8 C 1.4447 1.6691 -0.3795 0
M  V30 9 C 2.3794 0.6579 -0.5763 0
M  V30 10 H -2.5017 0.4155 -0.4081 0
M  V30 11 H -3.2731 -0.7592 1.6552 0
M  V30 12 H -1.5732 -1.3066 2.0209 0
M  V30 13 H 0.317 -2.0297 -0.3833 0
M  V30 14 H -0.6155 2.1546 -0.0308 0
M  V30 15 H 2.6885 -1.4661 -0.7425 0
M  V30 16 H 1.7574 2.7098 -0.3951 0
M  V30 17 H 3.4245 0.9047 -0.7425 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 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 2 3
M  V30 10 1 8 9
M  V30 11 1 2 10
M  V30 12 1 3 11
M  V30 13 1 3 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 17 1 8 16
M  V30 18 1 9 17
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>
DB04499

>  <SMILES>
C1O[C@@H]1C1=CC=CC=C1

>  <SYNONYMS>
(R)-(+)-styrene oxide; (R)-(epoxyethyl)benzene; R-phenyloxirane; R-styrene oxide

$$$$
DB04500
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 3.9245 -2.5103 -0.6271 0
M  V30 2 C 3.2335 -1.7148 -1.2364 0
M  V30 3 O 3.546 -1.3301 -2.4859 0
M  V30 4 C 1.998 -1.0729 -0.7268 0
M  V30 5 C 1.2582 -0.1663 -1.4915 0
M  V30 6 C 1.5667 -1.3921 0.5641 0
M  V30 7 C 0.096 0.4162 -0.9687 0
M  V30 8 C 0.4057 -0.808 1.0822 0
M  V30 9 C -0.3396 0.1012 0.32 0
M  V30 10 N -1.496 0.6436 0.9166 0
M  V30 11 C -2.3823 1.5516 0.3646 0
M  V30 12 O -2.327 2.0556 -0.7505 0
M  V30 13 C -3.501 1.8935 1.3165 0
M  V30 14 H 4.3679 -1.8241 -2.6875 0
M  V30 15 H 1.5719 0.099 -2.4985 0
M  V30 16 H 2.1316 -2.0961 1.1721 0
M  V30 17 H -0.4453 1.1146 -1.5999 0
M  V30 18 H 0.0972 -1.0773 2.0893 0
M  V30 19 H -1.6987 0.3306 1.8578 0
M  V30 20 H -4.0618 0.9895 1.5701 0
M  V30 21 H -4.1795 2.6117 0.8478 0
M  V30 22 H -3.0901 2.337 2.2279 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 11 12
M  V30 12 1 11 13
M  V30 13 1 8 9
M  V30 14 1 3 14
M  V30 15 1 5 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 13 20
M  V30 21 1 13 21
M  V30 22 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04500

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

>  <SYNONYMS>
4-(Acetylamino)benzoic acid; 4-acetamidobenzoic acid; 4-Acetylaminobenzoic acid; 4-Carboxyacetanilide; Acedoben; Acedobene; Acedobenum; N-Acetyl-p-aminobenzoic acid; N-Acetyl-PABA; p-Acetamidobenzoic acid; p-Acetoaminobenzoic acid; p-Acetylaminobenzoic acid; PAAB; Para acetamido benzoic acid

$$$$
DB04503
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 2.9912 -0.8885 -2.4247 0
M  V30 2 O 3.3944 0.1578 -3.3398 0
M  V30 3 O 3.948 -1.8464 -1.9154 0
M  V30 4 N 1.7347 -1.736 -3.156 0
M  V30 5 C 2.1813 -0.1464 -1.0315 0
M  V30 6 C 2.1602 -2.7932 -4.1229 0 CFG=1
M  V30 7 C 0.6071 -0.9862 -3.7359 0
M  V30 8 C 2.0307 1.2394 -0.9594 0
M  V30 9 C 1.7179 -0.9729 -0.0026 0
M  V30 10 C 2.2102 -4.1781 -3.4998 0
M  V30 11 C 1.1317 -2.7292 -5.2561 0
M  V30 12 C -0.0568 -2.0104 -4.6412 0
M  V30 13 C 1.3923 1.8003 0.1492 0
M  V30 14 C 1.0806 -0.4077 1.1052 0
M  V30 15 O 2.5793 -5.195 -4.0707 0
M  V30 16 O 1.7685 -4.2533 -2.2265 0
M  V30 17 C 0.9029 0.9816 1.1792 0
M  V30 18 C 0.2321 1.6384 2.3364 0
M  V30 19 O 0.4863 2.804 2.6169 0
M  V30 20 N -0.6885 0.8875 3.0277 0
M  V30 21 C -1.3699 1.3856 4.2228 0 CFG=2
M  V30 22 C -1.5459 0.1936 5.1608 0
M  V30 23 C -2.7422 1.9801 3.8989 0
M  V30 24 O -1.5985 -0.9813 4.8242 0
M  V30 25 O -1.6858 0.5465 6.453 0
M  V30 26 C -2.6562 3.2889 3.1226 0
M  V30 27 C -4.0228 3.8863 2.9668 0
M  V30 28 O -4.5809 4.6284 3.757 0
M  V30 29 O -4.6466 3.4792 1.8457 0
M  V30 30 H 3.1603 -2.5796 -4.5181 0
M  V30 31 H 0.9602 -0.1325 -4.3235 0
M  V30 32 H -0.0819 -0.6397 -2.9615 0
M  V30 33 H 2.4081 1.8864 -1.7483 0
M  V30 34 H 1.8595 -2.0512 -0.0601 0
M  V30 35 H 0.8538 -3.7073 -5.6604 0
M  V30 36 H 1.5333 -2.1276 -6.081 0
M  V30 37 H -0.7064 -1.5494 -5.3902 0
M  V30 38 H -0.6555 -2.7126 -4.0486 0
M  V30 39 H 1.278 2.8817 0.2118 0
M  V30 40 H 0.7595 -1.0644 1.9089 0
M  V30 41 H 1.914 -5.1904 -1.9828 0
M  V30 42 H -0.9126 -0.0584 2.7418 0
M  V30 43 H -0.7224 2.1189 4.7172 0
M  V30 44 H -3.3418 1.2561 3.3307 0
M  V30 45 H -3.2936 2.1546 4.8325 0
M  V30 46 H -1.7921 -0.301 6.9339 0
M  V30 47 H -2.0272 4.02 3.6428 0
M  V30 48 H -2.222 3.1449 2.1278 0
M  V30 49 H -5.5139 3.9351 1.8798 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 2 13 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 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 11 12
M  V30 30 1 14 17
M  V30 31 1 6 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 9 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 20 42
M  V30 44 1 21 43
M  V30 45 1 23 44
M  V30 46 1 23 45
M  V30 47 1 25 46
M  V30 48 1 26 47
M  V30 49 1 26 48
M  V30 50 1 29 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04503

>  <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04504
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 N -1.3989 -1.0879 -0.6992 0
M  V30 2 C -1.5113 0.1523 -1.0277 0
M  V30 3 C -0.1385 -1.5526 -0.1078 0
M  V30 4 C -0.472 1.2287 -0.8617 0
M  V30 5 C 0.6807 -0.451 0.5891 0 CFG=1
M  V30 6 C 0.8711 0.6931 -0.3992 0
M  V30 7 N 0.0331 0.0465 1.8097 0
M  V30 8 H -2.4727 0.4804 -1.4584 0
M  V30 9 H -0.3682 -2.3478 0.6112 0
M  V30 10 H 0.463 -2.0155 -0.8996 0
M  V30 11 H -0.3663 1.7587 -1.8141 0
M  V30 12 H -0.8709 1.9515 -0.1405 0
M  V30 13 H 1.656 -0.8666 0.8671 0
M  V30 14 H 1.4695 1.5021 0.0364 0
M  V30 15 H 1.4312 0.3257 -1.2688 0
M  V30 16 H -0.2513 -0.7413 2.3907 0
M  V30 17 H 0.6982 0.5914 2.3554 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 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 6
M  V30 8 1 2 8
M  V30 9 1 3 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
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>
DB04504

>  <SMILES>
[H][C@@]1(N)CCC=NC1

>  <SYNONYMS>


$$$$
DB04505
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 Cl 3.4348 -1.277 0.7979 0
M  V30 2 C 1.943 -1.5622 -0.0405 0
M  V30 3 C 1.2565 -2.764 0.1909 0
M  V30 4 C 1.4219 -0.6129 -0.9387 0
M  V30 5 O 1.7554 -3.6601 1.1081 0
M  V30 6 C 0.0305 -3.0059 -0.4434 0
M  V30 7 C 0.2211 -0.9156 -1.6227 0
M  V30 8 C 2.0943 0.717 -1.2246 0
M  V30 9 C 2.3219 -4.7927 0.447 0
M  V30 10 O -0.6541 -4.1705 -0.1837 0
M  V30 11 C -0.4831 -2.0974 -1.3783 0
M  V30 12 C 1.1814 1.8996 -1.0518 0
M  V30 13 C -1.5331 -3.9738 0.9244 0
M  V30 14 O -1.6659 -2.4444 -1.9753 0
M  V30 15 N 0.6846 2.6141 -2.05 0
M  V30 16 N 0.7368 2.3825 0.165 0
M  V30 17 C -2.2213 -1.5323 -2.9139 0
M  V30 18 C -0.0878 3.5917 -1.4584 0
M  V30 19 C -0.0651 3.4659 -0.0818 0
M  V30 20 C 1.0299 1.871 1.4904 0
M  V30 21 C -0.859 4.6419 -1.9844 0
M  V30 22 N -0.7013 4.2373 0.8154 0
M  V30 23 C -0.0851 0.9742 2.0249 0
M  V30 24 N -1.5214 5.4495 -1.1251 0
M  V30 25 N -0.973 4.8895 -3.3331 0
M  V30 26 C -1.4071 5.2066 0.1988 0
M  V30 27 C 0.3113 0.3297 3.3504 0
M  V30 28 C -0.7531 -0.5559 3.8433 0
M  V30 29 C -1.6206 -1.2812 4.2474 0
M  V30 30 H -0.1546 -0.1879 -2.3394 0
M  V30 31 H 2.9875 0.8849 -0.617 0
M  V30 32 H 2.4496 0.691 -2.2632 0
M  V30 33 H 1.5424 -5.4708 0.0873 0
M  V30 34 H 2.9263 -5.3364 1.1793 0
M  V30 35 H 2.9795 -4.4957 -0.3781 0
M  V30 36 H -0.9745 -3.7521 1.8402 0
M  V30 37 H -2.084 -4.9057 1.083 0
M  V30 38 H -2.2616 -3.1807 0.7229 0
M  V30 39 H -2.4615 -0.575 -2.4396 0
M  V30 40 H -3.1564 -1.9629 -3.2848 0
M  V30 41 H -1.5552 -1.3945 -3.7719 0
M  V30 42 H 1.9836 1.339 1.4476 0
M  V30 43 H 1.1818 2.7332 2.1509 0
M  V30 44 H -0.332 0.1957 1.2937 0
M  V30 45 H -1.003 1.5621 2.1567 0
M  V30 46 H -1.5331 5.6733 -3.6267 0
M  V30 47 H -0.4665 4.3093 -3.9852 0
M  V30 48 H -1.9563 5.8809 0.8501 0
M  V30 49 H 0.5176 1.107 4.0953 0
M  V30 50 H 1.2339 -0.2481 3.2236 0
M  V30 51 H -2.3894 -1.9243 4.6096 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 1 8 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 14 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 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 3 28 29
M  V30 29 1 7 11
M  V30 30 2 18 19
M  V30 31 1 24 26
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 13 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 17 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 26 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 53 1 29 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04505

>  <SMILES>
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1

>  <SYNONYMS>


$$$$
DB04508
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 S 2.0922 -3.7845 0.0 0
M  V30 2 C 1.186 -2.5645 0.711 0
M  V30 3 C 0.9586 -1.2348 0.0225 0 CFG=1
M  V30 4 O -0.4625 -1.0626 -0.0458 0
M  V30 5 C 1.6331 -0.1052 0.8154 0 CFG=2
M  V30 6 C -0.8283 0.153 -0.6924 0 CFG=1
M  V30 7 O 1.2106 -0.1164 2.188 0
M  V30 8 C 1.2481 1.2443 0.2057 0 CFG=1
M  V30 9 O -2.2521 0.3102 -0.7328 0
M  V30 10 C -0.2707 1.3676 0.072 0 CFG=1
M  V30 11 O 1.7447 2.298 1.0467 0
M  V30 12 C -2.8787 -0.7123 -1.4964 0
M  V30 13 O -0.5718 2.5981 -0.6083 0
M  V30 14 H 0.7327 -2.6816 1.7106 0
M  V30 15 H 1.3534 -1.2612 -1.0012 0
M  V30 16 H 2.722 -0.2274 0.8263 0
M  V30 17 H -0.4579 0.1577 -1.7265 0
M  V30 18 H 1.5027 0.7465 2.5512 0
M  V30 19 H 1.7237 1.3674 -0.7748 0
M  V30 20 H -0.7334 1.4439 1.0639 0
M  V30 21 H 1.3258 3.1153 0.7056 0
M  V30 22 H -3.9512 -0.5021 -1.5332 0
M  V30 23 H -2.7362 -1.6906 -1.0282 0
M  V30 24 H -2.4918 -0.7221 -2.5199 0
M  V30 25 H -1.5408 2.577 -0.7476 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 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 8 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 8 19
M  V30 20 1 10 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 5 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04508

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

>  <SYNONYMS>


$$$$
DB04509
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6486 4.6285 -0.4864 0
M  V30 2 C -0.2555 3.5641 -0.011 0
M  V30 3 C 0.5012 2.5117 -0.8461 0 CFG=2
M  V30 4 C -0.4108 3.3013 1.4704 0
M  V30 5 O 0.0349 2.5508 -2.227 0
M  V30 6 C 0.2927 1.0641 -0.366 0 CFG=2
M  V30 7 C -0.8935 1.8778 1.7405 0
M  V30 8 C -1.0045 1.6501 -2.2362 0
M  V30 9 C -0.9571 0.8102 -1.1407 0
M  V30 10 C 0.0451 0.8192 1.1258 0 CFG=2
M  V30 11 C 1.4015 0.1225 -0.89 0
M  V30 12 C -2.0318 1.5495 -3.1444 0
M  V30 13 C -1.9627 -0.0857 -0.8269 0
M  V30 14 O 1.2697 0.8892 1.8711 0
M  V30 15 C -0.5277 -0.6612 1.2296 0 CFG=1
M  V30 16 C 1.0541 -1.3598 -0.7416 0
M  V30 17 O -2.0491 2.3544 -4.2371 0
M  V30 18 C -3.0471 0.62 -2.8938 0
M  V30 19 C -3.0246 -0.1797 -1.7282 0
M  V30 20 C -1.9124 -0.7885 0.5017 0
M  V30 21 N 0.5625 -1.7298 0.6626 0 CHG=1 CFG=1
M  V30 22 C 1.7763 -1.8004 1.6504 0
M  V30 23 C -0.0662 -3.1301 0.5934 0
M  V30 24 C 2.6478 -3.0201 1.5518 0
M  V30 25 C 3.8464 -3.0636 0.9529 0
M  V30 26 H 1.5613 2.7907 -0.8264 0
M  V30 27 H 0.5425 3.5164 1.9616 0
M  V30 28 H -1.1478 4.007 1.8713 0
M  V30 29 H -0.9501 1.7323 2.8265 0
M  V30 30 H -1.914 1.789 1.3549 0
M  V30 31 H 2.3478 0.3414 -0.381 0
M  V30 32 H 1.6016 0.3084 -1.9542 0
M  V30 33 H 1.6385 1.7912 1.8787 0
M  V30 34 H -0.6535 -0.9471 2.281 0
M  V30 35 H 1.9212 -1.9863 -0.9751 0
M  V30 36 H 0.2648 -1.6396 -1.4481 0
M  V30 37 H -2.8926 2.2546 -4.7074 0
M  V30 38 H -3.8847 0.5222 -3.5809 0
M  V30 39 H -3.8595 -0.8528 -1.5387 0
M  V30 40 H -2.6652 -0.3111 1.1432 0
M  V30 41 H -2.2481 -1.8219 0.4021 0
M  V30 42 H 1.3679 -1.7415 2.6653 0
M  V30 43 H 2.4054 -0.9291 1.4682 0
M  V30 44 H -0.856 -3.1374 -0.1601 0
M  V30 45 H -0.4566 -3.3807 1.5835 0
M  V30 46 H 0.6865 -3.8526 0.2679 0
M  V30 47 H 2.3025 -3.9154 2.0664 0
M  V30 48 H 4.2852 -2.2022 0.4569 0
M  V30 49 H 4.4377 -3.9773 0.9586 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 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 7 10
M  V30 26 2 8 9
M  V30 27 1 15 20
M  V30 28 1 16 21
M  V30 29 1 18 19
M  V30 30 1 3 26
M  V30 31 1 4 27
M  V30 32 1 4 28
M  V30 33 1 7 29
M  V30 34 1 7 30
M  V30 35 1 11 31
M  V30 36 1 11 32
M  V30 37 1 14 33
M  V30 38 1 15 34
M  V30 39 1 16 35
M  V30 40 1 16 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 22 42
M  V30 47 1 22 43
M  V30 48 1 23 44
M  V30 49 1 23 45
M  V30 50 1 23 46
M  V30 51 1 24 47
M  V30 52 1 25 48
M  V30 53 1 25 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 10 15 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04509

>  <SMILES>
C[N@@+]1(CC=C)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35

>  <SYNONYMS>


$$$$
DB04510
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 -1.2929 0.2423 1.6972 0
M  V30 2 O -1.3619 1.6414 2.1999 0
M  V30 3 O -1.2714 0.0267 0.1094 0
M  V30 4 O -0.0391 -0.5995 2.2073 0
M  V30 5 O -2.5021 -0.6868 2.1696 0
M  V30 6 C -0.5037 0.9312 -0.675 0
M  V30 7 C 0.9472 0.4763 -0.8274 0 CFG=1
M  V30 8 O 1.5703 0.3502 0.4646 0
M  V30 9 C 1.0627 -0.8248 -1.6143 0
M  V30 10 O 1.7637 -1.7732 -1.2916 0
M  V30 11 O 0.3988 -0.8263 -2.7836 0
M  V30 12 H 0.7808 -0.1973 1.842 0
M  V30 13 H -2.6303 -0.6158 3.1311 0
M  V30 14 H -0.9936 1.0165 -1.6501 0
M  V30 15 H -0.5339 1.9241 -0.2133 0
M  V30 16 H 1.5131 1.2352 -1.3792 0
M  V30 17 H 2.4178 -0.1142 0.2912 0
M  V30 18 H 0.5641 -1.7174 -3.1604 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 9 10
M  V30 10 1 9 11
M  V30 11 1 4 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 8 17
M  V30 17 1 11 18
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>
DB04510

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

>  <SYNONYMS>
3-Phospho-(R)-glycerate; 3-phospho-D-glycerate; 3-Phosphoglycerate; D-glycerate 3-phosphate

$$$$
DB04511
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 1.9051 -3.5744 0
M  V30 2 C -0.5041 1.1443 -1.9959 0
M  V30 3 C -0.1081 0.4346 -4.623 0
M  V30 4 C -0.5159 2.2004 -0.8934 0
M  V30 5 C -1.0463 1.6517 0.4354 0 CFG=1
M  V30 6 N -0.1108 0.7221 1.0701 0
M  V30 7 C -1.2577 2.8098 1.4075 0
M  V30 8 C -0.1762 -0.6375 0.8917 0
M  V30 9 O -0.4745 3.1705 2.2749 0
M  V30 10 O -2.4192 3.4643 1.2143 0
M  V30 11 O -0.9946 -1.1764 0.1557 0
M  V30 12 C 0.8657 -1.3925 1.6844 0
M  V30 13 C 0.7683 -2.8947 1.4564 0
M  V30 14 C 1.813 -3.6234 2.2488 0
M  V30 15 O 2.6491 -3.1358 2.99 0
M  V30 16 O 1.7513 -4.9558 2.064 0
M  V30 17 H 0.208 0.3485 -1.761 0
M  V30 18 H -1.501 0.7084 -2.1169 0
M  V30 19 H 0.1686 0.7012 -5.6464 0
M  V30 20 H -1.1298 0.0459 -4.6292 0
M  V30 21 H 0.5782 -0.3379 -4.267 0
M  V30 22 H 0.4957 2.6032 -0.7482 0
M  V30 23 H -1.1478 3.0433 -1.2046 0
M  V30 24 H -2.0068 1.1403 0.3013 0
M  V30 25 H 0.5621 1.1159 1.7229 0
M  V30 26 H -2.4157 4.1778 1.8871 0
M  V30 27 H 0.7285 -1.1584 2.7473 0
M  V30 28 H 1.8567 -1.0254 1.3903 0
M  V30 29 H -0.2181 -3.2598 1.764 0
M  V30 30 H 0.9143 -3.1251 0.3951 0
M  V30 31 H 2.4709 -5.3136 2.6252 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 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 2 17
M  V30 17 1 2 18
M  V30 18 1 3 19
M  V30 19 1 3 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 5 24
M  V30 24 1 6 25
M  V30 25 1 10 26
M  V30 26 1 12 27
M  V30 27 1 12 28
M  V30 28 1 13 29
M  V30 29 1 13 30
M  V30 30 1 16 31
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>
DB04511

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

>  <SYNONYMS>


$$$$
DB04512
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 2.0286 -0.0779 0.1559 0
M  V30 2 C 1.0628 -0.7249 -0.5874 0
M  V30 3 C 3.1148 -0.9198 0.5264 0
M  V30 4 N 1.242 -2.0289 -0.9115 0
M  V30 5 C -0.068 -0.0016 -0.984 0
M  V30 6 C 0.2552 -2.5864 -1.6468 0
M  V30 7 N -1.0512 -0.5815 -1.7292 0
M  V30 8 C -0.266 1.4471 -0.6178 0
M  V30 9 C -0.8643 -1.8807 -2.0472 0
M  V30 10 C -1.1004 1.7124 0.6525 0
M  V30 11 C -0.4331 1.1871 1.9239 0
M  V30 12 C -2.5316 1.1833 0.5432 0
M  V30 13 H 3.6529 -1.2851 -0.355 0
M  V30 14 H 3.8141 -0.3198 1.1168 0
M  V30 15 H 2.7771 -1.7506 1.1557 0
M  V30 16 H 0.3901 -3.6291 -1.9102 0
M  V30 17 H 0.7069 1.9462 -0.5277 0
M  V30 18 H -0.7586 1.9404 -1.4668 0
M  V30 19 H -1.6464 -2.3434 -2.638 0
M  V30 20 H -1.1701 2.804 0.7553 0
M  V30 21 H 0.5855 1.5768 2.0193 0
M  V30 22 H -0.388 0.0936 1.9382 0
M  V30 23 H -0.993 1.5055 2.8102 0
M  V30 24 H -3.0143 1.5475 -0.3696 0
M  V30 25 H -2.562 0.0891 0.5365 0
M  V30 26 H -3.1315 1.5237 1.3944 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 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 7 9
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 6 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 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>
DB04512

>  <SMILES>
COC1=C(CC(C)C)N=CC=N1

>  <SYNONYMS>
3-Isobutyl-2-methoxypyrazine

$$$$
DB04513
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 -2.6687 3.1545 -3.1545 0
M  V30 2 C -2.4872 1.5662 -2.4764 0
M  V30 3 C -1.3455 0.7598 -2.7313 0
M  V30 4 C -3.5285 1.1241 -1.6596 0
M  V30 5 C -1.2625 -0.5294 -2.132 0
M  V30 6 C -0.2834 1.1924 -3.5626 0
M  V30 7 C -3.4602 -0.1306 -1.0797 0
M  V30 8 C -0.0985 -1.3131 -2.3916 0
M  V30 9 C -2.3483 -0.9399 -1.3134 0
M  V30 10 C 0.8345 0.4012 -3.8115 0
M  V30 11 S 0.1449 -2.9245 -1.6617 0
M  V30 12 C 0.9291 -0.8502 -3.2271 0
M  V30 13 O 1.4529 -3.4213 -2.0319 0
M  V30 14 O -1.0458 -3.7116 -1.8894 0
M  V30 15 N 0.1969 -2.5792 -0.0175 0
M  V30 16 C 1.4404 -2.0518 0.5471 0
M  V30 17 C 1.1463 -1.3036 1.8477 0
M  V30 18 C 0.3241 -0.0306 1.6182 0
M  V30 19 C 0.0144 0.7349 2.9081 0
M  V30 20 C 1.2305 1.2675 3.6758 0
M  V30 21 C 2.1714 2.1774 2.8829 0
M  V30 22 N 1.5026 3.3806 2.406 0
M  V30 23 H -4.3955 1.7543 -1.4774 0
M  V30 24 H -0.317 2.17 -4.0418 0
M  V30 25 H -4.2698 -0.4871 -0.4474 0
M  V30 26 H -2.3554 -1.9166 -0.8348 0
M  V30 27 H 1.6268 0.7652 -4.4612 0
M  V30 28 H 1.8085 -1.4594 -3.4275 0
M  V30 29 H -0.3555 -3.2287 0.5405 0
M  V30 30 H 1.9397 -1.3784 -0.157 0
M  V30 31 H 2.1119 -2.8907 0.759 0
M  V30 32 H 2.1049 -1.0456 2.3112 0
M  V30 33 H 0.6155 -1.9623 2.546 0
M  V30 34 H -0.6336 -0.2978 1.1571 0
M  V30 35 H 0.8366 0.623 0.9035 0
M  V30 36 H -0.5569 0.0813 3.5796 0
M  V30 37 H -0.6534 1.5701 2.6641 0
M  V30 38 H 0.866 1.8128 4.5565 0
M  V30 39 H 1.81 0.4238 4.0688 0
M  V30 40 H 2.612 1.6388 2.0377 0
M  V30 41 H 2.9998 2.4769 3.5346 0
M  V30 42 H 2.1703 3.9629 1.9017 0
M  V30 43 H 0.7787 3.1348 1.7322 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 8 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 2 11 14
M  V30 14 1 11 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 1 20 21
M  V30 21 1 21 22
M  V30 22 2 7 9
M  V30 23 2 10 12
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 7 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 16 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 18 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 21 40
M  V30 42 1 21 41
M  V30 43 1 22 42
M  V30 44 1 22 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04513

>  <SMILES>
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

>  <SYNONYMS>


$$$$
DB04514
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 P 0.4862 -0.7294 -1.5403 0 CFG=1
M  V30 2 O 1.1846 -0.4341 -2.8246 0
M  V30 3 O 0.3407 -2.2791 -1.179 0
M  V30 4 O 1.0894 -0.0491 -0.2232 0
M  V30 5 O -1.0371 -0.2289 -1.5301 0
M  V30 6 C 1.5285 -3.0001 -0.8711 0 CFG=1
M  V30 7 C 1.2186 1.3598 -0.2194 0
M  V30 8 C 1.2607 -4.5064 -0.8193 0 CFG=1
M  V30 9 C 2.6172 -2.9556 -1.9389 0 CFG=2
M  V30 10 C 0.7889 1.9338 1.1337 0 CFG=1
M  V30 11 O 2.5161 -5.1718 -1.0127 0
M  V30 12 N 0.6376 -4.9899 0.4156 0
M  V30 13 O 2.0213 -3.0127 -3.2444 0
M  V30 14 C 3.4059 -4.2474 -1.6865 0 CFG=2
M  V30 15 O 0.7521 3.3771 1.015 0
M  V30 16 C -0.6116 1.5017 1.5701 0 CFG=1
M  V30 17 C 1.3187 -4.8738 1.6207 0
M  V30 18 C -0.6238 -5.5533 0.3536 0
M  V30 19 C 4.6517 -4.0371 -0.8205 0
M  V30 20 C -0.6278 3.8026 1.079 0 CFG=2
M  V30 21 O -0.7355 1.6285 2.9948 0
M  V30 22 C -1.4864 2.5426 0.9 0 CFG=2
M  V30 23 O 2.4366 -4.3761 1.7471 0
M  V30 24 N 0.6593 -5.3475 2.7256 0
M  V30 25 C -1.2535 -6.0084 1.4385 0
M  V30 26 O 4.3754 -3.2364 0.3235 0
M  V30 27 N -0.8842 4.8036 0.0585 0
M  V30 28 O -2.7763 2.6233 1.5205 0
M  V30 29 C -0.5848 -5.9043 2.743 0
M  V30 30 C -2.0798 5.3832 -0.229 0
M  V30 31 C 0.0238 5.3719 -0.8017 0
M  V30 32 O -1.1329 -6.2917 3.7673 0
M  V30 33 N -3.288 5.1861 0.3167 0
M  V30 34 C -1.871 6.2582 -1.2603 0
M  V30 35 N -0.542 6.2383 -1.6229 0
M  V30 36 C -4.3221 5.9207 -0.2055 0
M  V30 37 C -3.0047 7.0192 -1.8022 0
M  V30 38 N -4.2381 6.7736 -1.1847 0
M  V30 39 N -5.5108 5.6888 0.389 0
M  V30 40 O -2.8829 7.8074 -2.7332 0
M  V30 41 H -1.4572 -0.422 -2.3906 0
M  V30 42 H 1.9158 -2.6258 0.0798 0
M  V30 43 H 2.2657 1.616 -0.4146 0
M  V30 44 H 0.6384 1.813 -1.0322 0
M  V30 45 H 0.6205 -4.7913 -1.6651 0
M  V30 46 H 3.2414 -2.0575 -1.8991 0
M  V30 47 H 1.5296 1.673 1.8979 0
M  V30 48 H 1.8438 -2.0839 -3.5128 0
M  V30 49 H 3.7031 -4.7268 -2.6258 0
M  V30 50 H -0.8814 0.4743 1.3148 0
M  V30 51 H -1.0967 -5.6202 -0.6223 0
M  V30 52 H 5.06 -4.9929 -0.4765 0
M  V30 53 H 5.4221 -3.518 -1.3988 0
M  V30 54 H -0.7987 4.2896 2.0467 0
M  V30 55 H -1.6826 1.7551 3.195 0
M  V30 56 H -1.6247 2.3097 -0.1627 0
M  V30 57 H 1.1398 -5.2713 3.6084 0
M  V30 58 H -2.2381 -6.4553 1.4125 0
M  V30 59 H 3.836 -3.788 0.9366 0
M  V30 60 H -3.2493 1.8019 1.2809 0
M  V30 61 H 1.0778 5.122 -0.7896 0
M  V30 62 H -3.4749 4.489 1.0325 0
M  V30 63 H -6.3056 6.2174 0.0491 0
M  V30 64 H -5.6111 5.1895 1.2577 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 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 9 14
M  V30 14 1 10 15
M  V30 15 1 10 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 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 2 30 34
M  V30 34 2 31 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 11 14
M  V30 41 1 20 22
M  V30 42 1 25 29
M  V30 43 1 34 35
M  V30 44 1 37 38
M  V30 45 1 5 41
M  V30 46 1 6 42
M  V30 47 1 7 43
M  V30 48 1 7 44
M  V30 49 1 8 45
M  V30 50 1 9 46
M  V30 51 1 10 47
M  V30 52 1 13 48
M  V30 53 1 14 49
M  V30 54 1 16 50
M  V30 55 1 18 51
M  V30 56 1 19 52
M  V30 57 1 19 53
M  V30 58 1 20 54
M  V30 59 1 21 55
M  V30 60 1 22 56
M  V30 61 1 24 57
M  V30 62 1 25 58
M  V30 63 1 26 59
M  V30 64 1 28 60
M  V30 65 1 31 61
M  V30 66 1 33 62
M  V30 67 1 39 63
M  V30 68 1 39 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 1 6 8 9 10 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04514

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2N2C=CC(=O)N([H])C2=O)[C@@H](O)[C@H]1O

>  <SYNONYMS>


$$$$
DB04515
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 -1.2581 -0.393 -1.2581 0
M  V30 2 C -1.6468 0.0519 0.0375 0 CFG=1
M  V30 3 C -0.1468 -1.2982 -1.2112 0 CFG=2
M  V30 4 O -2.0799 -1.0719 0.7998 0
M  V30 5 C -0.5177 0.8235 0.7596 0 CFG=1
M  V30 6 C 1.0791 -0.6322 -0.5648 0 CFG=2
M  V30 7 C 0.116 -1.7564 -2.6417 0
M  V30 8 O -1.0233 1.2341 2.0468 0
M  V30 9 C 0.7378 -0.07 0.8265 0 CFG=1
M  V30 10 O 1.5678 0.4786 -1.348 0
M  V30 11 C -0.1398 2.0633 2.7861 0
M  V30 12 O 1.8858 0.6849 1.2674 0
M  V30 13 H -2.5073 0.7214 -0.078 0
M  V30 14 H -0.4288 -2.183 -0.6268 0
M  V30 15 H -3.0408 -1.1215 0.6675 0
M  V30 16 H -0.2876 1.7295 0.1835 0
M  V30 17 H 1.9113 -1.3407 -0.4831 0
M  V30 18 H 0.2566 -0.9073 -3.3188 0
M  V30 19 H -0.75 -2.3091 -3.0228 0
M  V30 20 H 0.9929 -2.4083 -2.6969 0
M  V30 21 H 0.5871 -0.8779 1.551 0
M  V30 22 H 1.8251 0.1342 -2.2212 0
M  V30 23 H 0.6415 1.4636 3.2592 0
M  V30 24 H -0.7153 2.5422 3.5836 0
M  V30 25 H 0.2941 2.8467 2.1576 0
M  V30 26 H 2.178 1.1775 0.4722 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 8 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 7 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 11 25
M  V30 26 1 12 26
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>
DB04515

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

>  <SYNONYMS>
6-deoxy-2-O-methyl-alpha-L-galactopyranose; 6-deoxy-2-O-methyl-α-L-galactopyranose

$$$$
DB04516
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 -2.5419 -0.7938 -2.701 0
M  V30 2 O -1.3757 -0.9452 -3.6117 0
M  V30 3 O -2.2896 -0.0411 -1.3126 0
M  V30 4 O -3.7488 0.0301 -3.3413 0
M  V30 5 O -3.2577 -2.1596 -2.299 0
M  V30 6 C -1.2612 -0.5787 -0.4798 0
M  V30 7 C -1.1675 0.2995 0.7715 0 CFG=1
M  V30 8 O -2.4283 0.1887 1.4717 0
M  V30 9 C -0.0367 -0.0974 1.7472 0 CFG=1
M  V30 10 O 0.1752 -1.514 1.727 0
M  V30 11 C 1.3008 0.6489 1.5211 0 CFG=2
M  V30 12 O 1.1099 2.0612 1.6508 0
M  V30 13 C 1.9579 0.3723 0.1645 0
M  V30 14 C 3.3906 0.8925 0.1066 0
M  V30 15 O 4.2043 0.1544 1.0113 0
M  V30 16 H -3.4292 0.8477 -3.7632 0
M  V30 17 H -3.4211 -2.7148 -3.0812 0
M  V30 18 H -1.545 -1.6034 -0.2178 0
M  V30 19 H -0.3252 -0.5927 -1.0413 0
M  V30 20 H -1.0916 1.3561 0.4932 0
M  V30 21 H -3.1181 0.2316 0.7817 0
M  V30 22 H -0.3802 0.1497 2.7607 0
M  V30 23 H 0.7669 -1.7322 2.4685 0
M  V30 24 H 1.9927 0.3378 2.3136 0
M  V30 25 H 0.8082 2.2338 2.5609 0
M  V30 26 H 1.3917 0.869 -0.6311 0
M  V30 27 H 1.9681 -0.706 -0.0289 0
M  V30 28 H 3.7947 0.757 -0.9015 0
M  V30 29 H 3.4458 1.9545 0.3652 0
M  V30 30 H 5.1071 0.5078 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 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 14 15
M  V30 15 1 4 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 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 13 26
M  V30 26 1 13 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 15 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04516

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

>  <SYNONYMS>


$$$$
DB04517
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6841 -0.7888 -3.4746 0
M  V30 2 C -2.9459 -1.6329 -2.6346 0
M  V30 3 O -4.2028 -2.1266 -2.5549 0
M  V30 4 C -2.0341 -2.2662 -1.6097 0
M  V30 5 C -0.6459 -1.6927 -1.6141 0
M  V30 6 C -0.2178 -0.5615 -0.9285 0
M  V30 7 C 0.494 -2.2068 -2.3216 0
M  V30 8 N 1.1168 -0.3834 -1.2 0
M  V30 9 C -0.952 0.4007 -0.0432 0
M  V30 10 C 1.556 -1.3747 -2.0292 0
M  V30 11 C 0.5525 -3.4039 -3.2211 0
M  V30 12 C -0.3298 0.522 1.3151 0
M  V30 13 C 0.2119 -3.0526 -4.6659 0
M  V30 14 N 2.0E-4 -0.5941 2.0435 0
M  V30 15 C -0.0045 1.6347 2.0768 0
M  V30 16 C 0.2861 -4.269 -5.5413 0
M  V30 17 C 0.5525 -0.2312 3.2428 0
M  V30 18 C 0.5598 1.1536 3.3075 0
M  V30 19 C -0.2108 3.0703 1.6897 0
M  V30 20 O 0.4506 -5.4252 -5.1918 0
M  V30 21 O 0.1292 -3.9654 -6.8449 0
M  V30 22 C 1.0104 -1.2515 4.2218 0
M  V30 23 C 1.0724 1.9863 4.4463 0
M  V30 24 C 0.9599 3.6135 0.8776 0
M  V30 25 C -0.006 2.3946 5.4232 0
M  V30 26 C 0.7351 5.0496 0.5048 0
M  V30 27 O -1.1811 2.0711 5.4513 0
M  V30 28 O 0.4765 3.2274 6.375 0
M  V30 29 O -0.1748 5.777 0.8616 0
M  V30 30 O 1.7028 5.5136 -0.3107 0
M  V30 31 H -4.6857 -1.6422 -3.2577 0
M  V30 32 H -1.9968 -3.3421 -1.8091 0
M  V30 33 H -2.4822 -2.1279 -0.619 0
M  V30 34 H 1.6881 0.3605 -0.8186 0
M  V30 35 H -0.9739 1.3782 -0.5397 0
M  V30 36 H -1.9965 0.091 0.0775 0
M  V30 37 H 2.5887 -1.4023 -2.3508 0
M  V30 38 H -0.1253 -4.1815 -2.849 0
M  V30 39 H 1.5589 -3.841 -3.1743 0
M  V30 40 H -0.8015 -2.6428 -4.7339 0
M  V30 41 H 0.9186 -2.3063 -5.0469 0
M  V30 42 H -0.1254 -1.5453 1.7195 0
M  V30 43 H -0.357 3.6783 2.5913 0
M  V30 44 H -1.1424 3.1653 1.1172 0
M  V30 45 H 0.1899 -4.8294 -7.3032 0
M  V30 46 H 0.7053 -2.2607 3.9269 0
M  V30 47 H 0.5883 -1.0487 5.2113 0
M  V30 48 H 2.1019 -1.2355 4.3018 0
M  V30 49 H 1.8368 1.4294 5.0001 0
M  V30 50 H 1.5398 2.8949 4.0501 0
M  V30 51 H 1.8885 3.5494 1.456 0
M  V30 52 H 1.0809 3.0321 -0.0436 0
M  V30 53 H -0.31 3.4128 6.931 0
M  V30 54 H 1.4483 6.4456 -0.4786 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 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 12 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 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 19 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 2 26 29
M  V30 29 1 26 30
M  V30 30 1 8 10
M  V30 31 2 17 18
M  V30 32 1 3 31
M  V30 33 1 4 32
M  V30 34 1 4 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 9 36
M  V30 38 1 10 37
M  V30 39 1 11 38
M  V30 40 1 11 39
M  V30 41 1 13 40
M  V30 42 1 13 41
M  V30 43 1 14 42
M  V30 44 1 19 43
M  V30 45 1 19 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 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 24 52
M  V30 54 1 28 53
M  V30 55 1 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04517

>  <SMILES>
CC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=CN2)N1

>  <SYNONYMS>


$$$$
DB04518
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 S 0.806 -2.0968 -0.2417 0
M  V30 2 C -0.3496 -1.7093 -1.4792 0
M  V30 3 C 1.0188 -3.6581 -0.8914 0
M  V30 4 C -0.9813 -0.3694 -1.4911 0
M  V30 5 C -0.4798 -2.8293 -2.3039 0
M  V30 6 N 0.303 -3.9246 -1.9562 0
M  V30 7 C 1.9649 -4.6122 -0.2534 0
M  V30 8 N -0.591 0.468 -0.5027 0
M  V30 9 C -1.9058 0.0224 -2.4327 0
M  V30 10 C -1.3399 -3.0148 -3.504 0
M  V30 11 C -1.1192 1.698 -0.448 0
M  V30 12 C -2.397 1.2976 -2.3045 0
M  V30 13 N -2.0234 2.143 -1.3326 0
M  V30 14 N -0.7723 2.6194 0.5346 0
M  V30 15 C 0.0971 2.6066 1.6298 0
M  V30 16 C 0.1898 3.7595 2.4267 0
M  V30 17 C 0.8878 1.5099 1.9867 0
M  V30 18 C 1.0394 3.804 3.5305 0
M  V30 19 C 1.7411 1.5565 3.0964 0
M  V30 20 O 1.0766 4.958 4.2575 0
M  V30 21 C 1.8191 2.7084 3.874 0
M  V30 22 H 1.9761 -5.5616 -0.7983 0
M  V30 23 H 2.9834 -4.2111 -0.2554 0
M  V30 24 H 1.6702 -4.8209 0.7799 0
M  V30 25 H -2.2525 -0.6006 -3.2394 0
M  V30 26 H -1.0778 -2.2942 -4.2842 0
M  V30 27 H -2.3972 -2.9069 -3.244 0
M  V30 28 H -1.2082 -4.0166 -3.9269 0
M  V30 29 H -3.1303 1.6901 -3.0032 0
M  V30 30 H -1.2915 3.4711 0.3779 0
M  V30 31 H -0.4031 4.6396 2.1932 0
M  V30 32 H 0.8575 0.593 1.4083 0
M  V30 33 H 2.3424 0.6863 3.3464 0
M  V30 34 H 1.7063 4.8418 4.9877 0
M  V30 35 H 2.4841 2.7307 4.7307 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 5 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 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 5 6
M  V30 22 1 12 13
M  V30 23 1 19 21
M  V30 24 1 7 22
M  V30 25 1 7 23
M  V30 26 1 7 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 19 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>
DB04518

>  <SMILES>
CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1

>  <SYNONYMS>


$$$$
DB04519
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 -4.2985 0.3831 -2.8384 0
M  V30 2 C -3.3306 -0.3581 -2.8238 0
M  V30 3 O -2.7872 -0.8068 -3.9706 0
M  V30 4 C -2.6041 -0.8473 -1.6051 0
M  V30 5 C -1.3788 0.0144 -1.3269 0
M  V30 6 C -0.6426 -0.4536 -0.0715 0
M  V30 7 C 0.5876 0.4113 0.2074 0
M  V30 8 C 1.3239 -0.0571 1.4636 0
M  V30 9 C 2.5533 0.8073 1.7423 0
M  V30 10 C 3.2882 0.3448 2.9904 0
M  V30 11 H -3.3443 -0.4056 -4.6703 0
M  V30 12 H -2.3311 -1.8985 -1.7519 0
M  V30 13 H -3.3028 -0.8193 -0.7609 0
M  V30 14 H -1.684 1.062 -1.2098 0
M  V30 15 H -0.6998 -0.0181 -2.1881 0
M  V30 16 H -0.3363 -1.4995 -0.1941 0
M  V30 17 H -1.322 -0.4142 0.7888 0
M  V30 18 H 0.2811 1.4574 0.33 0
M  V30 19 H 1.2669 0.372 -0.6526 0
M  V30 20 H 1.6303 -1.1031 1.3414 0
M  V30 21 H 0.6446 -0.0179 2.324 0
M  V30 22 H 3.2377 0.7683 0.8869 0
M  V30 23 H 2.2519 1.8536 1.8696 0
M  V30 24 H 4.1636 0.9766 3.1708 0
M  V30 25 H 2.6404 0.4022 3.8711 0
M  V30 26 H 3.6317 -0.689 2.883 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 3 11
M  V30 11 1 4 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 10 25
M  V30 25 1 10 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04519

>  <SMILES>
CCCCCCCC(O)=O

>  <SYNONYMS>
1-heptanecarboxylic acid; Acide octanoique; Acide octanoïque; ácido octanoico; Acidum octanocium; Acidum octanoicum; C8:0; Caprylic acid; Kaprylsäure; n-caprylic acid; n-octanoic acid; n-Octoic acid; n-octylic acid; Octanoic acid; Octoic acid; Octylic acid

$$$$
DB04520
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 1.3598 1.9202 1.8401 0
M  V30 2 C 1.3324 0.9242 1.1247 0
M  V30 3 N 2.3875 0.0413 1.025 0
M  V30 4 C 0.168 0.579 0.1612 0 CFG=1
M  V30 5 C 2.4779 -0.9505 -0.04 0 CFG=2
M  V30 6 C 3.5152 -0.0153 1.9219 0
M  V30 7 N 0.0423 -0.8863 0.0666 0
M  V30 8 C -1.1279 1.2462 0.6434 0
M  V30 9 C 1.1421 -1.6977 -0.135 0
M  V30 10 C 3.6964 -1.7968 0.3217 0
M  V30 11 C 3.9703 -1.4608 1.7913 0
M  V30 12 C -2.2877 1.0468 -0.3062 0
M  V30 13 O 1.0166 -2.8623 -0.4935 0
M  V30 14 C -2.3413 1.7468 -1.5209 0
M  V30 15 C -3.3199 0.1523 0.0107 0
M  V30 16 C -3.4041 1.5516 -2.4061 0
M  V30 17 C -4.3805 -0.0431 -0.8745 0
M  V30 18 C -4.4148 0.6558 -2.0745 0
M  V30 19 O -5.4702 0.434 -2.9084 0
M  V30 20 H 0.4499 0.9433 -0.8346 0
M  V30 21 H 2.6307 -0.431 -0.9938 0
M  V30 22 H 4.276 0.6812 1.5539 0
M  V30 23 H 3.2313 0.2634 2.9404 0
M  V30 24 H -0.859 -1.315 -0.1088 0
M  V30 25 H -0.9769 2.3261 0.7726 0
M  V30 26 H -1.3956 0.8651 1.6381 0
M  V30 27 H 4.5544 -1.4785 -0.2829 0
M  V30 28 H 3.5575 -2.8703 0.1659 0
M  V30 29 H 3.3555 -2.1052 2.4316 0
M  V30 30 H 5.0182 -1.6006 2.0706 0
M  V30 31 H -1.5578 2.4545 -1.7837 0
M  V30 32 H -3.3094 -0.3975 0.9495 0
M  V30 33 H -3.4265 2.1045 -3.3397 0
M  V30 34 H -5.1797 -0.7364 -0.6275 0
M  V30 35 H -5.3671 0.9936 -3.6952 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 8 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 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 7 9
M  V30 20 1 10 11
M  V30 21 1 17 18
M  V30 22 1 4 20
M  V30 23 1 5 21
M  V30 24 1 6 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 8 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 19 35
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>
DB04520

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O

>  <SYNONYMS>


$$$$
DB04522
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 -1.5229 -0.3204 2.0042 0
M  V30 2 O -2.0365 -1.3772 2.9175 0
M  V30 3 O -0.5493 -0.8044 0.8341 0
M  V30 4 O -2.6967 0.4674 1.2654 0
M  V30 5 O -0.7458 0.8434 2.7682 0
M  V30 6 C 0.0795 0.1891 0.0314 0
M  V30 7 C 0.6944 -0.4715 -1.2043 0 CFG=2
M  V30 8 N 1.6579 -1.5408 -0.8381 0
M  V30 9 C 1.3874 0.6053 -2.0296 0
M  V30 10 O 2.5536 0.9581 -1.9395 0
M  V30 11 O 0.5551 1.2214 -2.894 0
M  V30 12 H -3.441 -0.132 1.0711 0
M  V30 13 H -1.1194 0.9773 3.6582 0
M  V30 14 H -0.6556 0.9428 -0.2716 0
M  V30 15 H 0.85 0.6894 0.6295 0
M  V30 16 H -0.0839 -0.9479 -1.8101 0
M  V30 17 H 1.2395 -2.0856 -0.081 0
M  V30 18 H 2.4895 -1.1014 -0.437 0
M  V30 19 H 1.1341 1.8604 -3.3615 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 9 10
M  V30 10 1 9 11
M  V30 11 1 4 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 8 17
M  V30 17 1 8 18
M  V30 18 1 11 19
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>
DB04522

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

>  <SYNONYMS>
Dexfosfoserine; Phosphoserine; Serine phosphate

$$$$
DB04523
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 -0.626 2.1924 -0.9391 0
M  V30 2 C -0.7807 0.9937 -1.0977 0
M  V30 3 O -1.856 0.3823 -1.6382 0
M  V30 4 N 0.1398 0.0473 -0.7703 0
M  V30 5 C -2.9999 1.1553 -2.0862 0
M  V30 6 C 1.4307 0.3661 -0.1697 0 CFG=2
M  V30 7 C -3.6562 1.9049 -0.9215 0
M  V30 8 C -3.9922 0.1104 -2.6187 0
M  V30 9 C -2.6194 2.0982 -3.2329 0
M  V30 10 C 2.3674 0.6546 -1.3472 0
M  V30 11 C 1.941 -0.7578 0.7646 0
M  V30 12 O 3.5936 0.6038 -1.3026 0
M  V30 13 C 3.1179 -0.2655 1.6353 0
M  V30 14 C 0.822 -1.2935 1.6859 0
M  V30 15 C 3.6189 -1.3417 2.596 0
M  V30 16 C 1.3257 -2.3643 2.6513 0
M  V30 17 C 2.4993 -1.8674 3.4838 0
M  V30 18 H -0.0962 -0.904 -1.0187 0
M  V30 19 H 1.3182 1.3056 0.3846 0
M  V30 20 H -3.0198 2.7105 -0.5433 0
M  V30 21 H -4.6086 2.3543 -1.2231 0
M  V30 22 H -3.841 1.229 -0.0791 0
M  V30 23 H -4.2606 -0.6071 -1.8346 0
M  V30 24 H -4.9111 0.5746 -2.9919 0
M  V30 25 H -3.5445 -0.4733 -3.4314 0
M  V30 26 H -1.9649 2.9079 -2.8965 0
M  V30 27 H -2.0745 1.5585 -4.0154 0
M  V30 28 H -3.5064 2.5592 -3.6806 0
M  V30 29 H 1.8803 1.0441 -2.2588 0
M  V30 30 H 2.2968 -1.5935 0.1459 0
M  V30 31 H 3.96 0.0516 1.014 0
M  V30 32 H 2.8057 0.6138 2.2135 0
M  V30 33 H 0.0108 -1.7309 1.0933 0
M  V30 34 H 0.3875 -0.4642 2.259 0
M  V30 35 H 4.4208 -0.932 3.2206 0
M  V30 36 H 4.0525 -2.1696 2.022 0
M  V30 37 H 1.6294 -3.2522 2.0833 0
M  V30 38 H 0.5098 -2.674 3.3143 0
M  V30 39 H 2.8769 -2.6801 4.1142 0
M  V30 40 H 2.1601 -1.0707 4.1572 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 1 6 10
M  V30 10 1 6 11
M  V30 11 2 10 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 16 17
M  V30 18 1 4 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 8 24
M  V30 25 1 8 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 13 31
M  V30 32 1 13 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 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 17 40
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>
DB04523

>  <SMILES>
[H][C@@](NC(=O)OC(C)(C)C)(C=O)C1CCCCC1

>  <SYNONYMS>


$$$$
DB04526
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 -0.0788 0.4729 -1.0249 0
M  V30 2 C 1.0865 -0.1615 -1.5528 0 CFG=2
M  V30 3 C -0.5755 -0.1545 0.181 0 CFG=1
M  V30 4 O 0.7822 -1.486 -1.9416 0
M  V30 5 C 2.2363 -0.1183 -0.5317 0 CFG=1
M  V30 6 C 0.4863 -0.1291 1.2938 0 CFG=2
M  V30 7 C -1.8504 0.608 0.6037 0 CFG=1
M  V30 8 O 2.6549 1.2379 -0.2759 0
M  V30 9 C 1.7961 -0.7473 0.7909 0 CFG=2
M  V30 10 O 0.0429 -0.8651 2.4382 0
M  V30 11 O -1.5436 2.0095 0.7094 0
M  V30 12 C -3.0004 0.4396 -0.4029 0
M  V30 13 O 2.8047 -0.5516 1.7985 0
M  V30 14 O -3.4291 -0.9095 -0.5272 0
M  V30 15 H 1.3824 0.4066 -2.442 0
M  V30 16 H -0.8472 -1.1958 -0.0319 0
M  V30 17 H 0.4151 -1.4264 -2.8405 0
M  V30 18 H 3.1141 -0.6527 -0.9109 0
M  V30 19 H 0.675 0.8984 1.6277 0
M  V30 20 H -2.1871 0.2563 1.5851 0
M  V30 21 H 1.8566 1.8005 -0.2799 0
M  V30 22 H 1.6736 -1.8311 0.6792 0
M  V30 23 H 0.8319 -0.9632 3.009 0
M  V30 24 H -1.1995 2.2753 -0.1632 0
M  V30 25 H -2.729 0.8217 -1.3936 0
M  V30 26 H -3.8596 1.0344 -0.073 0
M  V30 27 H 3.2501 0.2909 1.5719 0
M  V30 28 H -2.7938 -1.3758 -1.0964 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 7 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 6 9
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 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 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 5 6 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04526

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

>  <SYNONYMS>


$$$$
DB04527
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 O 1.7004 -0.5408 -1.4684 0
M  V30 2 C 1.6422 -0.6602 -0.2221 0
M  V30 3 O 2.5356 -0.7748 0.6741 0 CHG=-1
M  V30 4 C 0.239 -0.6392 0.4222 0 CFG=1
M  V30 5 N 0.3565 -0.7865 1.9412 0 CHG=1
M  V30 6 C -0.3525 0.7347 0.1169 0 CFG=2
M  V30 7 O -1.1759 1.1126 1.2525 0
M  V30 8 C -1.2097 0.7135 -1.1564 0
M  V30 9 O -2.3926 1.0507 -1.1247 0
M  V30 10 N -0.6035 0.3544 -2.3142 0
M  V30 11 H -0.3824 -1.4723 0.0804 0
M  V30 12 H 0.1038 -1.7157 2.2713 0
M  V30 13 H -0.1799 -0.0313 2.3894 0
M  V30 14 H 1.3823 -0.6579 2.0958 0
M  V30 15 H 0.408 1.5159 0.0038 0
M  V30 16 H -1.9114 1.6384 0.8625 0
M  V30 17 H -1.1203 0.3509 -3.1824 0
M  V30 18 H 0.3862 0.0604 -2.3482 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 4 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 10 17
M  V30 17 1 10 18
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>
DB04527

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

>  <SYNONYMS>
(2S,3S)-3-Hydroxyasparagine

$$$$
DB04528
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 0.8042 -0.6433 -3.2198 0
M  V30 2 N 0.075 -1.1197 -2.3402 0 CHG=1
M  V30 3 O -0.7595 -2.0213 -2.4971 0 CHG=-1
M  V30 4 C 0.1445 -0.5224 -1.0234 0
M  V30 5 C 1.3022 -0.6595 -0.2531 0
M  V30 6 C -0.9728 0.1819 -0.5609 0
M  V30 7 O 2.3635 -1.3802 -0.7127 0
M  V30 8 C 1.3564 -0.0691 1.0094 0
M  V30 9 C -0.9052 0.7681 0.7074 0
M  V30 10 C 0.254 0.6472 1.4924 0
M  V30 11 N -2.057 1.5196 1.2242 0 CHG=1
M  V30 12 O -3.0389 1.6454 0.4806 0
M  V30 13 O -1.9736 1.9821 2.3701 0 CHG=-1
M  V30 14 H -1.8639 0.2652 -1.1806 0
M  V30 15 H 3.1056 -1.3312 -0.0854 0
M  V30 16 H 2.2413 -0.1592 1.6352 0
M  V30 17 H 0.3127 1.1012 2.4814 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 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 9 10
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 10 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04528

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

>  <SYNONYMS>
Dinitrophenol

$$$$
DB04530
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 S 1.3078 -1.2261 0.6537 0
M  V30 2 S 0.9834 -0.7334 -1.317 0
M  V30 3 C 0.1137 -0.1576 1.5425 0
M  V30 4 C 2.0552 0.7331 -1.5272 0
M  V30 5 C -1.36 -0.5331 1.3238 0 CFG=2
M  V30 6 C 1.839 1.3675 -2.8987 0
M  V30 7 N -2.267 0.4768 1.9322 0
M  V30 8 C -1.6413 -1.8859 1.9773 0
M  V30 9 O 0.5957 2.0629 -2.9365 0
M  V30 10 O -1.6107 -2.1224 3.1773 0
M  V30 11 O -1.948 -2.8569 1.0954 0
M  V30 12 H 0.2997 0.8796 1.2415 0
M  V30 13 H 0.3668 -0.224 2.6075 0
M  V30 14 H 1.8218 1.4598 -0.7426 0
M  V30 15 H 3.0967 0.4117 -1.4315 0
M  V30 16 H -1.6084 -0.584 0.259 0
M  V30 17 H 2.6279 2.103 -3.0876 0
M  V30 18 H 1.8642 0.6248 -3.7035 0
M  V30 19 H -2.0134 1.4069 1.6032 0
M  V30 20 H -2.1327 0.4721 2.9456 0
M  V30 21 H 0.4533 2.3445 -3.8568 0
M  V30 22 H -2.1189 -3.643 1.6536 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 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 3 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 9 21
M  V30 21 1 11 22
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>
DB04530

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

>  <SYNONYMS>


$$$$
DB04531
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 -1.2823 0.7211 -0.7211 0
M  V30 2 C 0.2573 -0.2399 -0.8705 0
M  V30 3 C -0.5833 2.3952 -0.5015 0
M  V30 4 C -0.0025 -1.7188 -0.7492 0
M  V30 5 C -0.4864 2.8326 0.9697 0 CFG=2
M  V30 6 C -0.0272 -2.3314 0.5129 0
M  V30 7 C -0.2453 -2.5004 -1.8876 0
M  V30 8 N -0.3048 4.3055 1.0816 0
M  V30 9 C 0.6875 2.1363 1.6607 0
M  V30 10 C -0.2732 -3.7001 0.631 0
M  V30 11 C -0.4909 -3.8693 -1.7667 0
M  V30 12 O 0.6359 1.1565 2.3865 0
M  V30 13 O 1.8865 2.6881 1.354 0
M  V30 14 C -0.5024 -4.4687 -0.5084 0
M  V30 15 H 0.9759 0.0606 -0.1027 0
M  V30 16 H 0.7184 -0.0188 -1.8396 0
M  V30 17 H 0.3832 2.4634 -1.0131 0
M  V30 18 H -1.2695 3.0658 -1.0319 0
M  V30 19 H -1.4018 2.5854 1.519 0
M  V30 20 H 0.1374 -1.7404 1.4127 0
M  V30 21 H -0.2516 -2.0453 -2.8753 0
M  V30 22 H -0.9824 4.7836 0.4905 0
M  V30 23 H 0.6237 4.5414 0.7243 0
M  V30 24 H -0.2925 -4.164 1.6137 0
M  V30 25 H -0.6797 -4.4671 -2.6543 0
M  V30 26 H 2.5185 2.18 1.9057 0
M  V30 27 H -0.6981 -5.5335 -0.4149 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 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 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 14
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 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 13 26
M  V30 27 1 14 27
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>
DB04531

>  <SMILES>
N[C@@H](CSCC1=CC=CC=C1)C(O)=O

>  <SYNONYMS>
(R)-S-Benzylcysteine; 3-Benzylthioalanine; L-S-Benzylcysteine

$$$$
DB04532
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.7367 0.868 -0.3156 0
M  V30 2 C 0.74 0.0344 0.1393 0
M  V30 3 C 1.2091 1.8409 -1.1228 0
M  V30 4 C -0.4599 0.498 -0.4003 0
M  V30 5 C 0.8086 -1.0833 0.9791 0
M  V30 6 C -0.1499 1.637 -1.1938 0
M  V30 7 C -1.6515 -0.1844 -0.0892 0
M  V30 8 C -0.3875 -1.7448 1.2738 0
M  V30 9 C -1.6008 -1.3042 0.749 0
M  V30 10 H 2.7149 0.77 -0.0829 0
M  V30 11 H 1.8436 2.5911 -1.5749 0
M  V30 12 H 1.7512 -1.4292 1.3897 0
M  V30 13 H -0.8502 2.2407 -1.7556 0
M  V30 14 H -2.6006 0.1529 -0.4944 0
M  V30 15 H -0.3695 -2.617 1.9233 0
M  V30 16 H -2.5186 -1.8339 0.9916 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 2 7 9
M  V30 9 1 4 6
M  V30 10 1 8 9
M  V30 11 1 1 10
M  V30 12 1 3 11
M  V30 13 1 5 12
M  V30 14 1 6 13
M  V30 15 1 7 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04532

>  <SMILES>
N1C=CC2=C1C=CC=C2

>  <SYNONYMS>


$$$$
DB04533
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9276 -1.3104 -1.8504 0
M  V30 2 C -0.941 -0.8158 -1.0342 0
M  V30 3 C -1.1313 0.4467 -0.4561 0
M  V30 4 C 0.217 -1.5534 -0.7985 0
M  V30 5 N -2.3195 1.1388 -0.6487 0
M  V30 6 C -0.1463 0.9441 0.3998 0
M  V30 7 C 1.2029 -1.0319 0.0403 0
M  V30 8 C 1.0342 0.2231 0.6388 0
M  V30 9 C 2.0717 0.7625 1.5786 0
M  V30 10 H -1.6658 -2.2003 -2.1346 0
M  V30 11 H 0.366 -2.5283 -1.2503 0
M  V30 12 H -2.9556 0.7455 -1.3344 0
M  V30 13 H -2.4082 2.1075 -0.3854 0
M  V30 14 H -0.2984 1.9032 0.8883 0
M  V30 15 H 2.1027 -1.6128 0.2302 0
M  V30 16 H 1.8509 0.4443 2.6022 0
M  V30 17 H 2.0976 1.8568 1.545 0
M  V30 18 H 3.0703 0.406 1.3047 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 8 9
M  V30 9 1 7 8
M  V30 10 1 1 10
M  V30 11 1 4 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 9 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04533

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

>  <SYNONYMS>
2-Amino-p-cresol; 2-Hydroxy-5-methylaniline; 3-Amino-4-hydroxytoluene; 4-Methyl-2-aminophenol

$$$$
DB04534
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 O -3.7068 -0.3219 0.8049 0
M  V30 2 N -2.9433 -0.4977 -0.1552 0 CHG=1
M  V30 3 O -3.3025 -0.8859 -1.2759 0 CHG=-1
M  V30 4 C -1.5134 -0.2271 0.049 0
M  V30 5 C -0.6212 -0.4173 -1.0218 0
M  V30 6 C -1.0684 0.214 1.3044 0
M  V30 7 C 0.7413 -0.1515 -0.8004 0
M  V30 8 C 0.2875 0.4795 1.5282 0
M  V30 9 C 1.1599 0.285 0.4523 0
M  V30 10 C 1.9255 -0.2082 -1.5688 0
M  V30 11 N 2.5171 0.4503 0.3407 0
M  V30 12 N 3.0067 0.1574 -0.8763 0
M  V30 13 H -0.9586 -0.7586 -1.9966 0
M  V30 14 H -1.7684 0.3579 2.1268 0
M  V30 15 H 0.6393 0.8213 2.497 0
M  V30 16 H 2.0409 -0.5015 -2.6044 0
M  V30 17 H 3.1649 0.7596 1.0568 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 8 9
M  V30 13 1 11 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 8 15
M  V30 17 1 10 16
M  V30 18 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04534

>  <SMILES>
[O-][N+](=O)C1=CC=C2NN=CC2=C1

>  <SYNONYMS>
5-Nitro-1H-indazole

$$$$
DB04537
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 -2.6714 -1.4135 1.4135 0
M  V30 2 C -1.595 -1.6228 1.9597 0
M  V30 3 N -1.5321 -1.8692 3.3057 0
M  V30 4 C -0.2125 -1.631 1.2647 0 CFG=1
M  V30 5 N 0.521 -2.851 1.7128 0
M  V30 6 C -0.3344 -1.5727 -0.2675 0
M  V30 7 C -0.4964 -0.1751 -0.7871 0
M  V30 8 C 0.5466 0.7696 -1.0565 0
M  V30 9 C -1.6885 0.4492 -1.0954 0
M  V30 10 C -0.0577 1.9402 -1.516 0
M  V30 11 C 1.9524 0.7389 -0.9471 0
M  V30 12 N -1.4144 1.717 -1.5279 0
M  V30 13 C 0.6713 3.0811 -1.8725 0
M  V30 14 C 2.6969 1.8706 -1.2998 0
M  V30 15 C 2.0628 3.0236 -1.7556 0
M  V30 16 H -0.6516 -2.1585 3.7149 0
M  V30 17 H -2.3829 -1.8849 3.8477 0
M  V30 18 H 0.3426 -0.7637 1.6427 0
M  V30 19 H 0.0098 -3.6688 1.3751 0
M  V30 20 H 1.4244 -2.876 1.2402 0
M  V30 21 H 0.5701 -1.991 -0.7292 0
M  V30 22 H -1.1656 -2.1989 -0.6165 0
M  V30 23 H -2.7105 0.0971 -1.0269 0
M  V30 24 H 2.4592 -0.153 -0.5931 0
M  V30 25 H -2.1062 2.3968 -1.8109 0
M  V30 26 H 0.1796 3.9809 -2.2271 0
M  V30 27 H 3.7805 1.8476 -1.2164 0
M  V30 28 H 2.6577 3.8933 -2.0247 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 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 10 12
M  V30 16 1 14 15
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 9 23
M  V30 25 1 11 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 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>
DB04537

>  <SMILES>
N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O

>  <SYNONYMS>
(S)-alpha-Amino-1H-indole-3-propionamide; L-tryptophan amide; L-tryptophanamide

$$$$
DB04538
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 -1.9316 0.2316 1.777 0
M  V30 2 C -0.8626 0.7626 1.5246 0
M  V30 3 O -0.2378 1.4997 2.4723 0
M  V30 4 C -0.1101 0.7343 0.1849 0 CFG=1
M  V30 5 N 1.3246 1.0733 0.3756 0
M  V30 6 C -0.339 -0.6111 -0.5276 0 CFG=1
M  V30 7 C -0.1098 -0.469 -2.0133 0
M  V30 8 C 0.4827 -1.769 0.0436 0
M  V30 9 O 0.6923 -1.08 -2.6996 0
M  V30 10 O -0.9644 0.3999 -2.5918 0
M  V30 11 H -0.8402 1.4475 3.2448 0
M  V30 12 H -0.5467 1.5526 -0.4006 0
M  V30 13 H 1.7476 0.3898 1.0054 0
M  V30 14 H 1.3567 1.9465 0.9115 0
M  V30 15 H -1.393 -0.9057 -0.4257 0
M  V30 16 H 1.5555 -1.6373 -0.1326 0
M  V30 17 H 0.1952 -2.7126 -0.4341 0
M  V30 18 H 0.3185 -1.8775 1.1205 0
M  V30 19 H -0.7115 0.3747 -3.5393 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 7 9
M  V30 9 1 7 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 10 19
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>
DB04538

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

>  <SYNONYMS>
(3S)-3-methyl-L-aspartic acid; 2S,3S-3-methylaspartic acid; L-threo-3-Methylaspartate

$$$$
DB04539
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 -0.3994 -0.0798 2.3984 0
M  V30 2 O -0.5287 -1.519 2.7536 0
M  V30 3 O -1.2849 0.9193 3.2693 0
M  V30 4 O 1.0876 0.4727 2.6292 0
M  V30 5 C -0.7184 0.3108 0.6406 0
M  V30 6 N 0.1715 -0.2626 -0.4444 0 CHG=1
M  V30 7 C -0.1812 0.1344 -1.8552 0
M  V30 8 C 0.7986 -0.4743 -2.842 0
M  V30 9 O 1.7455 -1.1717 -2.5122 0
M  V30 10 O 0.5308 -0.174 -4.1199 0
M  V30 11 H -1.3119 0.7239 4.2286 0
M  V30 12 H 1.4743 0.2234 3.4952 0
M  V30 13 H -1.737 -0.0114 0.4022 0
M  V30 14 H -0.66 1.3982 0.5258 0
M  V30 15 H 1.1509 0.004 -0.2487 0
M  V30 16 H 0.1834 -1.2931 -0.3701 0
M  V30 17 H -0.1301 1.2251 -1.905 0
M  V30 18 H -1.1898 -0.2386 -2.0504 0
M  V30 19 H 1.2176 -0.613 -4.673 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 3 11
M  V30 11 1 4 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 7 17
M  V30 17 1 7 18
M  V30 18 1 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04539

>  <SMILES>
OC(=O)C[NH2+]CP(O)(O)=O

>  <SYNONYMS>


$$$$
DB04540
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 O 8.0354 0.0793 -3.4944 0
M  V30 2 C 6.6301 0.072 -3.2514 0 CFG=2
M  V30 3 C 6.2881 1.1808 -2.2562 0
M  V30 4 C 6.2179 -1.2944 -2.7124 0
M  V30 5 C 4.8347 1.1378 -1.8318 0
M  V30 6 C 4.7329 -1.3255 -2.3523 0
M  V30 7 C 4.0814 2.2508 -1.8881 0
M  V30 8 C 4.2889 -0.2155 -1.353 0 CFG=2
M  V30 9 C 2.6471 2.3313 -1.4698 0
M  V30 10 C 2.7083 -0.1956 -1.3045 0 CFG=2
M  V30 11 C 4.8922 -0.5091 0.0414 0
M  V30 12 C 2.1715 1.1131 -0.6623 0 CFG=2
M  V30 13 C 2.0782 -1.4621 -0.6725 0
M  V30 14 C 0.6398 1.0652 -0.6014 0 CFG=1
M  V30 15 C 0.5459 -1.4 -0.5454 0
M  V30 16 C 0.0778 -0.1357 0.1991 0 CFG=2
M  V30 17 C -0.085 2.2675 -0.019 0
M  V30 18 C -1.4481 0.1852 0.1084 0 CFG=2
M  V30 19 C 0.5478 -0.1706 1.6731 0
M  V30 20 C -1.4878 1.7329 0.2925 0
M  V30 21 C -2.4495 -0.5387 1.0587 0 CFG=1
M  V30 22 C -3.8976 -0.0484 0.7842 0
M  V30 23 C -2.372 -2.0629 0.9284 0
M  V30 24 C -4.9357 -0.5585 1.7934 0
M  V30 25 C -6.2955 0.1152 1.5724 0
M  V30 26 C -7.4138 -0.451 2.4671 0
M  V30 27 C -8.7558 0.1742 2.0782 0
M  V30 28 C -7.1473 -0.2163 3.9546 0
M  V30 29 H 8.2215 -0.6199 -4.144 0
M  V30 30 H 6.1259 0.2662 -4.206 0
M  V30 31 H 6.9321 1.0997 -1.3715 0
M  V30 32 H 6.5477 2.1484 -2.7052 0
M  V30 33 H 6.4312 -2.0648 -3.4636 0
M  V30 34 H 6.8326 -1.5591 -1.8433 0
M  V30 35 H 4.5006 -2.3177 -1.9474 0
M  V30 36 H 4.1595 -1.2307 -3.2845 0
M  V30 37 H 4.5155 3.1799 -2.253 0
M  V30 38 H 2.0398 2.4563 -2.3749 0
M  V30 39 H 2.508 3.237 -0.8671 0
M  V30 40 H 2.3567 -0.1845 -2.3492 0
M  V30 41 H 4.6626 -1.5261 0.3753 0
M  V30 42 H 5.9842 -0.4272 0.0487 0
M  V30 43 H 4.5193 0.1864 0.8004 0
M  V30 44 H 2.5701 1.2131 0.3536 0
M  V30 45 H 2.3301 -2.3404 -1.2774 0
M  V30 46 H 2.4963 -1.646 0.3214 0
M  V30 47 H 0.2881 0.9731 -1.6432 0
M  V30 48 H 0.1075 -1.4282 -1.5512 0
M  V30 49 H 0.2127 -2.3098 -0.0401 0
M  V30 50 H -0.1262 3.1058 -0.7219 0
M  V30 51 H 0.4006 2.6269 0.895 0
M  V30 52 H -1.772 -0.0248 -0.9224 0
M  V30 53 H 0.1853 0.6886 2.2463 0
M  V30 54 H 1.6365 -0.1768 1.77 0
M  V30 55 H 0.1842 -1.0701 2.1798 0
M  V30 56 H -2.2244 2.1756 -0.3876 0
M  V30 57 H -1.7678 2.0181 1.3131 0
M  V30 58 H -2.2031 -0.2767 2.0956 0
M  V30 59 H -4.199 -0.3446 -0.2286 0
M  V30 60 H -3.926 1.0463 0.8106 0
M  V30 61 H -1.4158 -2.4447 1.2903 0
M  V30 62 H -3.1309 -2.5652 1.5339 0
M  V30 63 H -2.505 -2.3795 -0.111 0
M  V30 64 H -4.5771 -0.3549 2.8081 0
M  V30 65 H -5.0615 -1.6413 1.6954 0
M  V30 66 H -6.1985 1.1955 1.7403 0
M  V30 67 H -6.5841 -0.0146 0.5213 0
M  V30 68 H -7.4862 -1.5327 2.2978 0
M  V30 69 H -8.9853 -0.0198 1.0252 0
M  V30 70 H -8.7479 1.2591 2.2297 0
M  V30 71 H -9.5698 -0.2458 2.6784 0
M  V30 72 H -6.26 -0.7604 4.2914 0
M  V30 73 H -6.998 0.8473 4.1684 0
M  V30 74 H -7.9902 -0.5671 4.56 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 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 6 8
M  V30 29 1 10 12
M  V30 30 1 15 16
M  V30 31 1 18 20
M  V30 32 1 1 29
M  V30 33 1 2 30
M  V30 34 1 3 31
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 4 34
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 7 37
M  V30 41 1 9 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 11 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 21 58
M  V30 62 1 22 59
M  V30 63 1 22 60
M  V30 64 1 23 61
M  V30 65 1 23 62
M  V30 66 1 23 63
M  V30 67 1 24 64
M  V30 68 1 24 65
M  V30 69 1 25 66
M  V30 70 1 25 67
M  V30 71 1 26 68
M  V30 72 1 27 69
M  V30 73 1 27 70
M  V30 74 1 27 71
M  V30 75 1 28 72
M  V30 76 1 28 73
M  V30 77 1 28 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 8 10 12 14 16 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04540

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

>  <SYNONYMS>
(3β,14β,17α)-cholest-5-en-3-ol; Cholest-5-en-3beta-ol; Cholesterin

$$$$
DB04541
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 -2.2363 -1.6769 0.2394 0
M  V30 2 C -1.1258 -1.3163 -0.1315 0
M  V30 3 N -0.5957 -1.7509 -1.3316 0
M  V30 4 C -0.133 -0.5153 0.7214 0 CFG=1
M  V30 5 C 0.8193 -1.5752 -1.6505 0
M  V30 6 N 0.6695 0.331 -0.1549 0
M  V30 7 C -0.7418 0.4489 1.7376 0
M  V30 8 C 1.2953 -0.1623 -1.279 0
M  V30 9 C 0.7526 1.6886 0.3218 0
M  V30 10 C -0.5333 1.8364 1.1208 0
M  V30 11 O 2.1934 0.4233 -1.8732 0
M  V30 12 H -1.1887 -2.341 -1.901 0
M  V30 13 H 0.5288 -1.2374 1.2153 0
M  V30 14 H 0.941 -1.731 -2.7255 0
M  V30 15 H 1.3997 -2.3139 -1.0904 0
M  V30 16 H -0.1816 0.3888 2.6788 0
M  V30 17 H -1.7944 0.2552 1.9628 0
M  V30 18 H 0.8387 2.3983 -0.5054 0
M  V30 19 H 1.6369 1.7696 0.9629 0
M  V30 20 H -0.4758 2.63 1.871 0
M  V30 21 H -1.3681 2.0623 0.4459 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 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 6 8
M  V30 12 1 9 10
M  V30 13 1 3 12
M  V30 14 1 4 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 9 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 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>
DB04541

>  <SMILES>
[H][C@@]12CCCN1C(=O)CNC2=O

>  <SYNONYMS>
(S)-Hexahydropyrrolo(1,2-a)pyrazine-1,4-dione-4-17O; Cyclo(pro-gly); Cyclo(pro-O-gly)

$$$$
DB04542
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 P -0.3286 -1.0682 -3.2896 0 CFG=2
M  V30 2 O -1.0817 -0.9661 -4.5771 0
M  V30 3 O -0.2596 -2.5117 -2.6577 0
M  V30 4 O -0.8914 -0.0779 -2.1719 0
M  V30 5 O 1.1891 -0.5692 -3.3801 0
M  V30 6 P 0.5094 -3.1113 -1.4288 0
M  V30 7 C -2.219 -0.2019 -1.7146 0
M  V30 8 O 0.4177 -4.5926 -1.2769 0
M  V30 9 O -0.0446 -2.3863 -0.1256 0
M  V30 10 O 2.0296 -2.6324 -1.4995 0
M  V30 11 C -2.4201 0.7523 -0.5305 0 CFG=1
M  V30 12 O -1.5672 0.3257 0.555 0
M  V30 13 C -2.0503 2.2102 -0.8484 0 CFG=1
M  V30 14 C -0.6182 1.3682 0.826 0 CFG=2
M  V30 15 N -2.8965 3.1301 -0.0576 0
M  V30 16 C -0.6252 2.3384 -0.3453 0
M  V30 17 N 0.6549 0.7697 1.2442 0
M  V30 18 N -3.9271 3.5408 -0.6235 0 CHG=1
M  V30 19 C 1.5578 0.2432 0.3253 0
M  V30 20 C 0.8686 0.6246 2.6083 0
M  V30 21 N -4.8719 3.9053 -1.1444 0 CHG=-1
M  V30 22 O 1.4798 0.3068 -0.902 0
M  V30 23 N 2.6467 -0.3953 0.8629 0
M  V30 24 C 1.9381 0.0076 3.1241 0
M  V30 25 C 2.9238 -0.566 2.1854 0
M  V30 26 C 2.1927 -0.1649 4.5851 0
M  V30 27 O 3.9215 -1.163 2.5736 0
M  V30 28 H 1.4851 -0.2666 -2.4855 0
M  V30 29 H -2.9063 0.0463 -2.5293 0
M  V30 30 H -2.3926 -1.2355 -1.3989 0
M  V30 31 H -0.2927 -3.0375 0.5565 0
M  V30 32 H 2.5805 -3.3098 -1.9372 0
M  V30 33 H -3.4573 0.6625 -0.1881 0
M  V30 34 H -2.1296 2.4525 -1.915 0
M  V30 35 H -1.0265 1.9181 1.6855 0
M  V30 36 H -0.3511 3.3521 -0.0334 0
M  V30 37 H 0.0611 2.0627 -1.146 0
M  V30 38 H 0.1062 1.032 3.2678 0
M  V30 39 H 3.291 -0.8048 0.2052 0
M  V30 40 H 3.1361 0.3127 4.869 0
M  V30 41 H 2.2484 -1.2274 4.843 0
M  V30 42 H 1.3983 0.2827 5.1916 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 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 2 15 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 24 26
M  V30 26 2 25 27
M  V30 27 1 14 16
M  V30 28 1 24 25
M  V30 29 1 5 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 11 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 20 38
M  V30 40 1 23 39
M  V30 41 1 26 40
M  V30 42 1 26 41
M  V30 43 1 26 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04542

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

>  <SYNONYMS>
3'-Azido-3'-deoxythymidine 5'-diphosphate; AZTDP

$$$$
DB04543
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 -1.4471 -1.3666 0.6429 0
M  V30 2 C -2.6027 -2.1198 -0.3845 0
M  V30 3 C -1.2038 0.2026 -0.2449 0
M  V30 4 N -2.955 -1.7554 -1.5923 0
M  V30 5 N -3.259 -3.2418 0.0267 0
M  V30 6 C -0.0507 0.9878 0.3345 0
M  V30 7 C -3.8927 -2.6815 -1.9786 0
M  V30 8 C -4.0967 -3.6157 -0.9884 0
M  V30 9 C 1.2887 0.6676 0.0527 0
M  V30 10 C -0.3257 2.0743 1.1907 0
M  V30 11 N 1.6577 -0.3904 -0.7825 0
M  V30 12 C 2.3063 1.4633 0.594 0
M  V30 13 C 0.6954 2.8466 1.7527 0
M  V30 14 C 2.9691 -0.6221 -1.0397 0
M  V30 15 C 3.714 1.1196 0.2512 0
M  V30 16 C 2.0159 2.5445 1.4338 0
M  V30 17 N 0.3961 3.9279 2.5592 0
M  V30 18 N 3.9712 0.0525 -0.5835 0
M  V30 19 N 3.1837 -1.6723 -1.8581 0
M  V30 20 O 4.612 1.807 0.7292 0
M  V30 21 H -2.1299 0.7867 -0.1888 0
M  V30 22 H -1.0149 0.0228 -1.3095 0
M  V30 23 H -3.1369 -3.6944 0.9215 0
M  V30 24 H -4.3707 -2.6273 -2.9487 0
M  V30 25 H -4.7411 -4.4805 -0.9198 0
M  V30 26 H -1.3604 2.3238 1.4201 0
M  V30 27 H 0.9572 -1.0489 -1.0829 0
M  V30 28 H 2.8292 3.1435 1.8363 0
M  V30 29 H 1.1386 4.4508 3.0057 0
M  V30 30 H -0.5542 4.1127 2.8488 0
M  V30 31 H 4.1465 -1.8839 -2.0898 0
M  V30 32 H 2.4549 -2.1498 -2.3625 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 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 7 8
M  V30 21 1 13 16
M  V30 22 1 15 18
M  V30 23 1 3 21
M  V30 24 1 3 22
M  V30 25 1 5 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 16 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 33 1 19 31
M  V30 34 1 19 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04543

>  <SMILES>
NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1

>  <SYNONYMS>


$$$$
DB04544
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 -0.8664 -0.9452 2.3645 0
M  V30 2 C 0.2241 -0.8348 1.805 0
M  V30 3 N 1.2443 -1.672 2.1783 0
M  V30 4 C 0.4635 0.0202 0.4992 0 CFG=2
M  V30 5 O 0.1749 -0.8123 -0.6495 0
M  V30 6 N 1.8806 0.305 0.2719 0
M  V30 7 C -0.4034 1.3114 0.4265 0 CFG=2
M  V30 8 C -1.2117 -1.1823 -0.7868 0 CFG=1
M  V30 9 C 2.6819 0.9936 1.1453 0
M  V30 10 O -0.2566 2.1927 1.5426 0
M  V30 11 C -1.8881 0.9975 0.2194 0 CFG=2
M  V30 12 C -2.0778 0.0694 -0.9803 0 CFG=2
M  V30 13 C -1.311 -2.1395 -1.9813 0
M  V30 14 O 2.4073 1.1967 2.3198 0
M  V30 15 C 4.007 1.395 0.556 0
M  V30 16 O -2.5903 2.2341 -0.018 0
M  V30 17 O -3.469 -0.2393 -1.0982 0
M  V30 18 O -0.9274 -1.4815 -3.1872 0
M  V30 19 H 1.1149 -2.2432 3.0012 0
M  V30 20 H 2.1701 -1.5602 1.7911 0
M  V30 21 H 2.1963 0.1374 -0.6699 0
M  V30 22 H -0.0696 1.8948 -0.4432 0
M  V30 23 H -1.541 -1.7494 0.0904 0
M  V30 24 H -0.9925 2.8331 1.4753 0
M  V30 25 H -2.3434 0.5815 1.1237 0
M  V30 26 H -1.7876 0.6163 -1.8865 0
M  V30 27 H -0.642 -2.996 -1.8463 0
M  V30 28 H -2.3304 -2.5157 -2.1071 0
M  V30 29 H 4.7144 0.5687 0.6648 0
M  V30 30 H 4.3878 2.2748 1.0821 0
M  V30 31 H 3.9031 1.6442 -0.5037 0
M  V30 32 H -3.5072 1.9636 -0.228 0
M  V30 33 H -3.6135 -0.5634 -2.0074 0
M  V30 34 H 0.0059 -1.2256 -3.0674 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 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 11 12
M  V30 19 1 3 19
M  V30 20 1 3 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 8 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 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 18 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 7 8 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04544

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

>  <SYNONYMS>


$$$$
DB04545
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 -0.6242 0.3121 -2.1863 0
M  V30 2 C -0.2307 0.4842 -0.8184 0 CFG=1
M  V30 3 C -1.4376 1.0272 -0.0395 0 CFG=2
M  V30 4 C 0.2406 -0.8432 -0.2077 0 CFG=2
M  V30 5 O -1.8009 2.3065 -0.564 0
M  V30 6 C -1.0966 1.1396 1.4507 0
M  V30 7 C 0.5399 -0.6363 1.2846 0
M  V30 8 C 1.4518 -1.4272 -0.9411 0
M  V30 9 N -0.6189 -0.1267 2.0229 0
M  V30 10 O 2.502 -0.4784 -1.0602 0
M  V30 11 H 0.2019 0.2546 -2.7028 0
M  V30 12 H 0.5667 1.2383 -0.8101 0
M  V30 13 H -2.305 0.3703 -0.1807 0
M  V30 14 H -0.5666 -1.5832 -0.3033 0
M  V30 15 H -1.8451 2.1763 -1.5318 0
M  V30 16 H -0.3474 1.9259 1.6099 0
M  V30 17 H -1.9837 1.4714 2.0031 0
M  V30 18 H 0.8395 -1.5891 1.7361 0
M  V30 19 H 1.3848 0.0496 1.4224 0
M  V30 20 H 1.1684 -1.7286 -1.9548 0
M  V30 21 H 1.8346 -2.3203 -0.4351 0
M  V30 22 H -1.3763 -0.8105 1.987 0
M  V30 23 H 3.0287 -0.5068 -0.2418 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 8 10
M  V30 10 1 7 9
M  V30 11 1 1 11
M  V30 12 1 2 12
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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04545

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

>  <SYNONYMS>
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol; Isofagomine

$$$$
DB04546
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 -1.5153 0.7973 1.2759 0
M  V30 2 C -0.7939 -0.272 0.6149 0 CFG=1
M  V30 3 C -1.1142 0.8286 2.6686 0 CFG=1
M  V30 4 N -0.2598 0.2117 -0.65 0
M  V30 5 C 0.2948 -0.7469 1.5835 0 CFG=1
M  V30 6 C -0.3428 -0.4567 2.9311 0 CFG=2
M  V30 7 C -0.27 2.0865 2.887 0
M  V30 8 C 0.1965 -0.5723 -1.6861 0
M  V30 9 C -0.1174 1.5203 -1.0241 0
M  V30 10 O 0.6026 -2.135 1.4618 0
M  V30 11 O -1.2412 -1.5438 3.2209 0
M  V30 12 O -1.0797 3.2442 2.6981 0
M  V30 13 C 0.6099 0.3394 -2.6565 0
M  V30 14 C 0.2997 -1.9482 -1.8769 0
M  V30 15 N 0.4104 1.6362 -2.2204 0
M  V30 16 C 1.1449 -0.1379 -3.876 0
M  V30 17 C 0.8388 -2.3236 -3.0998 0
M  V30 18 N 1.2472 -1.4754 -4.0729 0
M  V30 19 N 1.5714 0.6987 -4.8806 0
M  V30 20 H -1.5141 -1.064 0.3774 0
M  V30 21 H -2.0349 0.8866 3.2595 0
M  V30 22 H 1.2183 -0.17 1.4586 0
M  V30 23 H 0.3789 -0.3993 3.7507 0
M  V30 24 H 0.1308 2.1196 3.9043 0
M  V30 25 H 0.56 2.1491 2.1768 0
M  V30 26 H -0.4132 2.3498 -0.3952 0
M  V30 27 H -0.0665 -2.6015 2.0077 0
M  V30 28 H -1.6918 -1.3403 4.0624 0
M  V30 29 H -1.5768 3.1139 1.868 0
M  V30 30 H -4.0E-4 -2.6779 -1.1366 0
M  V30 31 H 0.9645 -3.3767 -3.3405 0
M  V30 32 H 1.9384 0.2801 -5.7186 0
M  V30 33 H 1.4976 1.696 -4.7469 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 5 6
M  V30 20 1 13 15
M  V30 21 1 17 18
M  V30 22 1 2 20
M  V30 23 1 3 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 7 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 14 30
M  V30 33 1 17 31
M  V30 34 1 19 32
M  V30 35 1 19 33
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>
DB04546

>  <SMILES>
NC1=NC=CC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

>  <SYNONYMS>
3-deaza-adenosine; Deaza-Ado

$$$$
DB04548
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 -0.2373 3.3261 1.0286 0
M  V30 2 C -0.9837 2.4154 0.7095 0
M  V30 3 O -2.307 2.5132 0.9636 0
M  V30 4 C -0.6202 1.1216 -0.019 0 CFG=1
M  V30 5 O 0.7766 1.1069 -0.3365 0
M  V30 6 C -0.9805 -0.0881 0.8423 0
M  V30 7 C 1.1528 -0.0431 -1.0719 0 CFG=1
M  V30 8 C -0.5758 -1.3761 0.14 0 CFG=1
M  V30 9 O 2.5462 0.0346 -1.3388 0
M  V30 10 C 0.8948 -1.3259 -0.27 0 CFG=1
M  V30 11 O -0.804 -2.4852 1.0101 0
M  V30 12 O 1.2114 -2.4947 -1.04 0
M  V30 13 H -2.3923 3.3786 1.4188 0
M  V30 14 H -1.1832 1.12 -0.9614 0
M  V30 15 H -0.4662 -0.0281 1.8113 0
M  V30 16 H -2.0519 -0.1115 1.0755 0
M  V30 17 H 0.637 -0.067 -2.0395 0
M  V30 18 H -1.2062 -1.5371 -0.7431 0
M  V30 19 H 2.6705 0.9302 -1.6988 0
M  V30 20 H 1.5322 -1.3586 0.6226 0
M  V30 21 H -0.3631 -3.2472 0.5837 0
M  V30 22 H 2.1295 -2.3503 -1.3473 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 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 13 1 3 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 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04548

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

>  <SYNONYMS>


$$$$
DB04549
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 1.4774 -2.1346 -4.7665 0
M  V30 2 O 2.7244 -1.6809 -5.3351 0
M  V30 3 O 1.2297 -3.5191 -4.439 0
M  V30 4 N 0.2812 -1.6982 -5.8605 0
M  V30 5 C 1.074 -1.1265 -3.3681 0
M  V30 6 C 1.6197 0.1554 -3.2618 0
M  V30 7 C 0.2583 -1.641 -2.3552 0
M  V30 8 C 1.322 0.9384 -2.1439 0
M  V30 9 C -0.0377 -0.8542 -1.2376 0
M  V30 10 C 0.4815 0.4445 -1.1353 0
M  V30 11 C 0.2013 1.3191 0.0371 0
M  V30 12 O 1.0158 2.1703 0.3758 0
M  V30 13 N -1.0039 1.1266 0.6748 0
M  V30 14 C -1.3763 1.8891 1.8448 0
M  V30 15 C -1.0228 1.1474 3.1035 0
M  V30 16 C -1.9579 0.3103 3.7219 0
M  V30 17 C 0.2644 1.2475 3.6576 0
M  V30 18 F -3.1838 0.181 3.192 0
M  V30 19 C -1.632 -0.3968 4.8732 0
M  V30 20 C 0.5931 0.5374 4.8152 0
M  V30 21 F -2.542 -1.1934 5.4521 0
M  V30 22 C -0.3603 -0.2791 5.4164 0
M  V30 23 F -0.0359 -0.9585 6.5249 0
M  V30 24 H -0.2965 -2.5098 -6.082 0
M  V30 25 H 0.7062 -1.2635 -6.6805 0
M  V30 26 H 2.2765 0.5484 -4.0351 0
M  V30 27 H -0.1388 -2.6521 -2.4231 0
M  V30 28 H 1.7488 1.9368 -2.0576 0
M  V30 29 H -0.6449 -1.2826 -0.445 0
M  V30 30 H -1.6769 0.4637 0.3181 0
M  V30 31 H -0.8881 2.8705 1.833 0
M  V30 32 H -2.4554 2.0711 1.7907 0
M  V30 33 H 1.0172 1.8751 3.1795 0
M  V30 34 H 1.5872 0.6127 5.2467 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 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 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 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 1 19 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 9 10
M  V30 24 1 20 22
M  V30 25 1 4 24
M  V30 26 1 4 25
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 13 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 17 33
M  V30 35 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04549

>  <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C(F)=C(F)C=C1

>  <SYNONYMS>


$$$$
DB04551
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 P -1.2336 -4.1166 0.0 0
M  V30 2 O -1.4584 -3.7642 1.4282 0
M  V30 3 O -1.4628 -2.9646 -1.0878 0
M  V30 4 O 0.2335 -4.6462 -0.3286 0
M  V30 5 O -2.1322 -5.3202 -0.5347 0
M  V30 6 C -1.6904 -1.6387 -0.6338 0
M  V30 7 C -0.3943 -0.8163 -0.5448 0 CFG=2
M  V30 8 O -0.688 0.5399 -0.197 0
M  V30 9 O 0.2905 -0.8116 -1.806 0
M  V30 10 C 0.6111 -1.3172 0.4987 0 CFG=1
M  V30 11 C 0.331 1.0064 0.7212 0 CFG=1
M  V30 12 O 1.4354 -2.3879 0.0142 0
M  V30 13 C 1.4245 -0.0559 0.7369 0 CFG=1
M  V30 14 C 0.8545 2.3703 0.2814 0
M  V30 15 O 2.1286 -0.098 1.97 0
M  V30 16 O -0.1683 3.3444 0.4498 0
M  V30 17 P 0.1214 4.7966 -0.1491 0
M  V30 18 O 1.3588 5.484 0.308 0
M  V30 19 O -1.2199 5.5959 0.1787 0
M  V30 20 O 0.0101 4.614 -1.7296 0
M  V30 21 H 0.9036 -3.9858 -0.0361 0
M  V30 22 H -2.0682 -6.0905 0.0561 0
M  V30 23 H -2.3618 -1.1697 -1.3625 0
M  V30 24 H -2.2328 -1.6289 0.3181 0
M  V30 25 H -0.4034 -0.7623 -2.4883 0
M  V30 26 H 0.1329 -1.6359 1.431 0
M  V30 27 H -0.1464 1.099 1.7049 0
M  V30 28 H 1.666 -2.1123 -0.9045 0
M  V30 29 H 2.1597 0.0963 -0.0626 0
M  V30 30 H 1.1458 2.3434 -0.7742 0
M  V30 31 H 1.7171 2.6666 0.887 0
M  V30 32 H 2.6423 -0.9278 1.9748 0
M  V30 33 H -1.2511 5.8547 1.117 0
M  V30 34 H 0.1576 5.4604 -2.1865 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 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 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 11 13
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 9 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 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 19 33
M  V30 34 1 20 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 10 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04551

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

>  <SYNONYMS>
1,6-di-O-phosphono-β-D-fructofuranose; beta-D-Fructose 1,6-bisphosphate; β-D-fructofuranose 1,6-bisphosphate

$$$$
DB04552
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 0.0807 2.7477 -4.4478 0
M  V30 2 C 0.2337 3.3207 -3.2221 0
M  V30 3 F -0.9986 3.7873 -2.8728 0
M  V30 4 F 1.0041 4.4271 -3.4201 0
M  V30 5 C 0.8117 2.3665 -2.2095 0
M  V30 6 C -0.0329 1.5228 -1.4647 0
M  V30 7 C 2.1951 2.2764 -2.0196 0
M  V30 8 C 0.4725 0.6039 -0.5297 0
M  V30 9 C 2.7143 1.3758 -1.0938 0
M  V30 10 N -0.4354 -0.1963 0.1804 0
M  V30 11 C 1.8579 0.5517 -0.3568 0
M  V30 12 C -0.2776 -1.3244 1.0101 0
M  V30 13 N 0.9279 -1.9477 1.0545 0
M  V30 14 C -1.339 -1.777 1.8133 0
M  V30 15 C 1.095 -3.0065 1.8772 0
M  V30 16 C -2.6918 -1.1733 1.8363 0
M  V30 17 C -1.1322 -2.8736 2.6658 0
M  V30 18 C 0.1043 -3.5018 2.6983 0
M  V30 19 O -3.5465 -1.3929 2.6763 0
M  V30 20 O -2.9585 -0.3616 0.7938 0
M  V30 21 H -1.1089 1.5867 -1.6239 0
M  V30 22 H 2.8733 2.9092 -2.5895 0
M  V30 23 H 3.7883 1.3085 -0.9396 0
M  V30 24 H -1.4173 -0.0083 -0.015 0
M  V30 25 H 2.3013 -0.1291 0.3636 0
M  V30 26 H 2.0842 -3.4552 1.8557 0
M  V30 27 H -1.9365 -3.2384 3.3017 0
M  V30 28 H 0.2882 -4.3521 3.3453 0
M  V30 29 H -3.8878 -0.0851 0.9609 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 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 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 9 11
M  V30 21 1 17 18
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 9 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 15 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 30 1 20 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04552

>  <SMILES>
OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

>  <SYNONYMS>
Acide niflumique; Acido niflumico; Acidum niflumicum; NFA; Niflumic acid

$$$$
DB04553
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0839 0.9257 -2.0066 0
M  V30 2 C -1.5854 0.5594 -0.9619 0
M  V30 3 O -2.3084 0.4516 0.1594 0
M  V30 4 C -0.1048 0.178 -0.7735 0
M  V30 5 O 0.6598 0.2367 -1.7292 0
M  V30 6 C 0.3079 -0.2531 0.6171 0
M  V30 7 C 1.7831 -0.6066 0.6949 0
M  V30 8 H -3.2097 0.7234 -0.1179 0
M  V30 9 H -0.2865 -1.1274 0.9017 0
M  V30 10 H 0.0975 0.5659 1.3128 0
M  V30 11 H 2.0484 -0.9134 1.7113 0
M  V30 12 H 2.4078 0.2503 0.4221 0
M  V30 13 H 2.0268 -1.4291 0.0144 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 6 7
M  V30 7 1 3 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 7 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04553

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

>  <SYNONYMS>


$$$$
DB04554
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 Br -2.0046 5.0171 -0.6678 0
M  V30 2 C -0.5214 3.9356 -0.125 0
M  V30 3 N 0.589 4.4674 0.3396 0
M  V30 4 N -0.4512 2.5626 -0.1792 0
M  V30 5 C 1.4085 3.3962 0.616 0
M  V30 6 C 0.7814 2.2019 0.3003 0
M  V30 7 C -1.4963 1.6876 -0.6824 0 CFG=2
M  V30 8 C 2.7115 3.3116 1.1339 0
M  V30 9 N 1.2872 0.964 0.4417 0
M  V30 10 O -1.2936 0.3447 -0.1722 0
M  V30 11 C -1.5227 1.5996 -2.2116 0 CFG=2
M  V30 12 N 3.2637 2.0883 1.2927 0
M  V30 13 N 3.4533 4.4147 1.4862 0
M  V30 14 C 2.538 1.0031 0.9518 0
M  V30 15 C -1.2786 -0.5604 -1.2948 0 CFG=1
M  V30 16 O -2.8769 1.539 -2.6856 0
M  V30 17 C -0.8281 0.2764 -2.4867 0 CFG=1
M  V30 18 C -0.3387 -1.736 -1.0334 0
M  V30 19 O -1.235 -0.2449 -3.7463 0
M  V30 20 O -0.7529 -2.4668 0.1116 0
M  V30 21 P 0.0893 -2.2699 1.4661 0 CFG=2
M  V30 22 O 1.5749 -2.2257 1.3155 0
M  V30 23 O -0.4826 -3.3706 2.4567 0
M  V30 24 O -0.5162 -0.9136 2.0649 0
M  V30 25 P -0.475 -4.9137 2.12 0
M  V30 26 O 0.6842 -5.4793 1.38 0
M  V30 27 O -1.8895 -5.2146 1.4448 0
M  V30 28 O -0.6837 -5.6019 3.5494 0
M  V30 29 H -2.4478 2.0388 -0.2685 0
M  V30 30 H -1.0445 2.439 -2.7254 0
M  V30 31 H 4.3742 4.2667 1.8673 0
M  V30 32 H 3.0513 5.3362 1.392 0
M  V30 33 H 3.0224 0.0417 1.1079 0
M  V30 34 H -2.3006 -0.9378 -1.4256 0
M  V30 35 H -2.8331 1.0438 -3.5314 0
M  V30 36 H 0.2582 0.4255 -2.4853 0
M  V30 37 H 0.6916 -1.3895 -0.9079 0
M  V30 38 H -0.3507 -2.4234 -1.8853 0
M  V30 39 H -0.6973 -1.0347 -3.9393 0
M  V30 40 H -0.2961 -0.1538 1.4835 0
M  V30 41 H -1.9804 -6.1592 1.2289 0
M  V30 42 H 0.1582 -5.6702 4.0357 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 1 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 2 8 12
M  V30 12 1 8 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 15 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 21 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 5 6
M  V30 29 1 12 14
M  V30 30 1 15 17
M  V30 31 1 7 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 13 32
M  V30 35 1 14 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 24 40
M  V30 43 1 27 41
M  V30 44 1 28 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 11 15 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04554

>  <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C(Br)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>


$$$$
DB04555
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 P 1.7236 -2.1343 0.9846 0 CFG=2
M  V30 2 O 0.8431 -2.4894 2.1393 0
M  V30 3 O 2.3301 -0.6723 1.037 0
M  V30 4 O 1.0929 -2.3036 -0.4825 0
M  V30 5 O 3.0278 -3.0656 0.8927 0
M  V30 6 P 3.3012 0.0178 0.0045 0
M  V30 7 C -0.1506 -2.9764 -0.6077 0
M  V30 8 O 3.9978 1.2608 0.4344 0
M  V30 9 O 2.506 0.1362 -1.3688 0
M  V30 10 O 4.3461 -1.1513 -0.355 0
M  V30 11 C -1.2935 -1.975 -0.7551 0 CFG=1
M  V30 12 O -1.3622 -1.1145 0.3935 0
M  V30 13 C -1.1505 -1.0326 -1.9458 0 CFG=1
M  V30 14 C -2.0658 0.0752 -0.0138 0 CFG=2
M  V30 15 O -1.552 -1.6206 -3.1835 0
M  V30 16 C -2.0913 0.1037 -1.5573 0 CFG=2
M  V30 17 N -1.4793 1.2228 0.6768 0
M  V30 18 O -3.4172 -0.196 -2.0396 0
M  V30 19 C -0.2521 1.7427 0.2739 0
M  V30 20 C -2.1135 1.7099 1.8018 0
M  V30 21 O 0.3654 1.2847 -0.6877 0
M  V30 22 N 0.2855 2.7946 0.9687 0
M  V30 23 C -1.5973 2.7119 2.5109 0
M  V30 24 C -0.3199 3.2564 2.0172 0
M  V30 25 N 0.2744 4.2886 2.6726 0
M  V30 26 H 3.6727 -2.7035 0.2456 0
M  V30 27 H -0.0939 -3.6147 -1.4952 0
M  V30 28 H -0.3186 -3.6299 0.2542 0
M  V30 29 H 1.7798 0.8031 -1.2834 0
M  V30 30 H 5.1314 -0.7352 -0.7666 0
M  V30 31 H -2.2347 -2.5364 -0.8214 0
M  V30 32 H -0.1288 -0.6585 -2.0483 0
M  V30 33 H -3.0981 -0.0439 0.3408 0
M  V30 34 H -0.7899 -2.1311 -3.5152 0
M  V30 35 H -1.8164 1.0649 -1.9995 0
M  V30 36 H -3.2715 -0.6641 -2.8896 0
M  V30 37 H -3.0447 1.2387 2.1027 0
M  V30 38 H -2.0582 3.114 3.4007 0
M  V30 39 H 1.1678 4.6142 2.323 0
M  V30 40 H -0.0914 4.7005 3.5181 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 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 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 14 16
M  V30 26 1 23 24
M  V30 27 1 5 26
M  V30 28 1 7 27
M  V30 29 1 7 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 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 18 36
M  V30 38 1 20 37
M  V30 39 1 23 38
M  V30 40 1 25 39
M  V30 41 1 25 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04555

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

>  <SYNONYMS>


$$$$
DB04556
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 1.2419 -3.1849 2.3296 0
M  V30 2 C 0.3311 -2.3959 1.6901 0
M  V30 3 C 0.7774 -1.1846 1.1707 0
M  V30 4 C -0.998 -2.7849 1.5606 0
M  V30 5 C -0.1141 -0.3324 0.5017 0
M  V30 6 C -1.8943 -1.9462 0.8994 0
M  V30 7 C -1.4568 -0.7281 0.3748 0
M  V30 8 C 0.3756 1.0036 -0.0557 0 CFG=1
M  V30 9 N 0.0168 1.1778 -1.4891 0
M  V30 10 C -0.1799 2.1153 0.8542 0
M  V30 11 C 0.695 0.1759 -2.3245 0
M  V30 12 C 0.3488 2.513 -1.9928 0
M  V30 13 H 0.7903 -3.9886 2.6343 0
M  V30 14 H 1.822 -0.9105 1.291 0
M  V30 15 H -1.3519 -3.7283 1.9628 0
M  V30 16 H -2.935 -2.2385 0.7882 0
M  V30 17 H -2.1627 -0.0843 -0.1468 0
M  V30 18 H 1.4708 1.0385 0.0332 0
M  V30 19 H -1.2628 2.2357 0.734 0
M  V30 20 H 0.2949 3.0798 0.6467 0
M  V30 21 H 0.011 1.8911 1.9106 0
M  V30 22 H 1.7861 0.2495 -2.2499 0
M  V30 23 H 0.3972 -0.8435 -2.0597 0
M  V30 24 H 0.4154 0.3026 -3.3769 0
M  V30 25 H 1.4046 2.7622 -1.8376 0
M  V30 26 H -0.2704 3.2813 -1.5194 0
M  V30 27 H 0.1352 2.587 -3.0656 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 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 6 7
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 7 17
M  V30 18 1 8 18
M  V30 19 1 10 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 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>
DB04556

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

>  <SYNONYMS>
(-)-3-((1S)-1-(Dimethylamino)ethyl)phenol; 3-((1S)-1-(Dimethylamino)ethyl)phenol

$$$$
DB04557
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.052 -3.5598 -0.3864 0
M  V30 2 C 5.9566 -3.1838 -0.0068 0
M  V30 3 O 5.4858 -3.5555 1.2003 0
M  V30 4 C 4.9842 -2.2995 -0.7386 0
M  V30 5 C 5.4957 -1.9384 -2.1338 0
M  V30 6 C 4.4872 -1.1227 -2.9455 0
M  V30 7 C 4.2542 0.2483 -2.3764 0
M  V30 8 C 3.1315 0.7176 -1.8065 0
M  V30 9 C 1.8472 -0.0191 -1.5539 0
M  V30 10 C 0.7485 0.5046 -2.4325 0
M  V30 11 C -0.3601 1.1702 -2.0652 0
M  V30 12 C -0.7857 1.5664 -0.6807 0
M  V30 13 C -0.8141 3.0612 -0.5372 0
M  V30 14 C -1.8842 3.8465 -0.3235 0
M  V30 15 C -3.322 3.4255 -0.2153 0
M  V30 16 C -3.8121 3.5368 1.1998 0
M  V30 17 C -4.1308 2.5396 2.0424 0
M  V30 18 C -4.0747 1.062 1.7739 0
M  V30 19 C -2.9216 0.4103 2.5412 0
M  V30 20 C -2.7194 -1.0672 2.1928 0
M  V30 21 C -3.8959 -1.9542 2.6014 0
M  V30 22 C -3.6015 -3.4225 2.3344 0
M  V30 23 H 6.201 -4.1134 1.5716 0
M  V30 24 H 4.8367 -1.3954 -0.1386 0
M  V30 25 H 4.0319 -2.835 -0.8213 0
M  V30 26 H 5.7212 -2.8595 -2.6864 0
M  V30 27 H 6.4433 -1.3904 -2.0514 0
M  V30 28 H 4.8768 -0.9974 -3.9635 0
M  V30 29 H 3.5552 -1.6866 -3.0514 0
M  V30 30 H 5.0972 0.9338 -2.4652 0
M  V30 31 H 3.1356 1.7531 -1.465 0
M  V30 32 H 1.9505 -1.0936 -1.734 0
M  V30 33 H 1.6058 0.0754 -0.4911 0
M  V30 34 H 0.8854 0.3092 -3.4962 0
M  V30 35 H -1.0495 1.4683 -2.8554 0
M  V30 36 H -1.7631 1.1171 -0.4834 0
M  V30 37 H -0.1165 1.1666 0.0864 0
M  V30 38 H 0.1612 3.5442 -0.5939 0
M  V30 39 H -1.7089 4.9174 -0.2248 0
M  V30 40 H -3.9247 4.0947 -0.8422 0
M  V30 41 H -3.4823 2.4286 -0.6312 0
M  V30 42 H -3.9092 4.5563 1.5727 0
M  V30 43 H -4.4632 2.8136 3.0436 0
M  V30 44 H -3.978 0.8475 0.706 0
M  V30 45 H -5.0313 0.6289 2.0881 0
M  V30 46 H -3.0863 0.513 3.6215 0
M  V30 47 H -1.988 0.942 2.3158 0
M  V30 48 H -1.8125 -1.4172 2.7014 0
M  V30 49 H -2.5351 -1.1684 1.1162 0
M  V30 50 H -4.1124 -1.8191 3.6674 0
M  V30 51 H -4.7969 -1.6716 2.0464 0
M  V30 52 H -4.4557 -4.0399 2.6296 0
M  V30 53 H -3.4076 -3.5963 1.2711 0
M  V30 54 H -2.728 -3.7576 2.9028 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 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 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 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 3 23
M  V30 23 1 4 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 6 28
M  V30 28 1 6 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 12 36
M  V30 36 1 12 37
M  V30 37 1 13 38
M  V30 38 1 14 39
M  V30 39 1 15 40
M  V30 40 1 15 41
M  V30 41 1 16 42
M  V30 42 1 17 43
M  V30 43 1 18 44
M  V30 44 1 18 45
M  V30 45 1 19 46
M  V30 46 1 19 47
M  V30 47 1 20 48
M  V30 48 1 20 49
M  V30 49 1 21 50
M  V30 50 1 21 51
M  V30 51 1 22 52
M  V30 52 1 22 53
M  V30 53 1 22 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04557

>  <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

>  <SYNONYMS>


$$$$
DB04559
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 Cl 1.4219 -2.7663 -3.637 0
M  V30 2 C 0.8822 -1.5778 -2.5162 0
M  V30 3 C 1.8026 -0.7103 -1.9304 0
M  V30 4 C -0.4728 -1.4872 -2.2023 0
M  V30 5 C 1.3614 0.2525 -1.0192 0
M  V30 6 C -0.9081 -0.5223 -1.2904 0
M  V30 7 C 0.0071 0.3431 -0.6842 0
M  V30 8 N -0.4323 1.3192 0.2167 0
M  V30 9 C -0.4933 1.0351 1.4812 0
M  V30 10 N -0.9216 1.984 2.3646 0
M  V30 11 N -0.1807 -0.143 2.0766 0
M  V30 12 O -1.249 1.6019 3.6602 0
M  V30 13 H 2.8578 -0.7714 -2.181 0
M  V30 14 H -1.1937 -2.1552 -2.6652 0
M  V30 15 H 2.071 0.9407 -0.5673 0
M  V30 16 H -1.9644 -0.4377 -1.0495 0
M  V30 17 H -1.1771 2.9079 2.0306 0
M  V30 18 H -0.0493 -0.1375 3.079 0
M  V30 19 H 0.2004 -0.907 1.539 0
M  V30 20 H -2.0595 1.0726 3.5268 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 9 10
M  V30 10 1 9 11
M  V30 11 1 10 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 10 17
M  V30 18 1 11 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>
DB04559

>  <SMILES>
N\C(NO)=N/C1=CC=C(Cl)C=C1

>  <SYNONYMS>


$$$$
DB04560
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 O -0.3133 -3.5291 -4.7862 0
M  V30 2 C -1.1514 -2.648 -4.8715 0
M  V30 3 O -1.973 -2.5806 -5.9359 0
M  V30 4 C -1.4141 -1.5487 -3.8842 0
M  V30 5 C -0.4703 -1.6515 -2.6924 0
M  V30 6 C -0.7134 -0.552 -1.6776 0
M  V30 7 O -1.5823 0.3044 -1.8361 0
M  V30 8 C 0.1801 -0.5711 -0.4531 0
M  V30 9 C -0.1414 0.5704 0.5038 0
M  V30 10 C 0.7521 0.5513 1.7284 0
M  V30 11 O 1.621 -0.3051 1.887 0
M  V30 12 C 0.509 1.6508 2.7432 0
M  V30 13 C 1.4528 1.548 3.935 0
M  V30 14 C 1.1902 2.6473 4.9223 0
M  V30 15 O 0.352 3.5284 4.837 0
M  V30 16 O 2.0117 2.58 5.9868 0
M  V30 17 H -1.7076 -3.3381 -6.4983 0
M  V30 18 H -2.4544 -1.6254 -3.5486 0
M  V30 19 H -1.2772 -0.5871 -4.3914 0
M  V30 20 H 0.5706 -1.5805 -3.0279 0
M  V30 21 H -0.6027 -2.6153 -2.1878 0
M  V30 22 H 0.0465 -1.5352 0.0505 0
M  V30 23 H 1.2205 -0.4998 -0.79 0
M  V30 24 H -1.1818 0.4992 0.8408 0
M  V30 25 H -0.0079 1.5346 3.0E-4 0
M  V30 26 H 0.6413 2.6147 2.2387 0
M  V30 27 H -0.532 1.5798 3.0788 0
M  V30 28 H 1.3159 0.5865 4.4423 0
M  V30 29 H 2.4931 1.6248 3.5994 0
M  V30 30 H 1.7462 3.3376 6.5493 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 2 6 7
M  V30 7 1 6 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 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 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 5 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 12 26
M  V30 26 1 12 27
M  V30 27 1 13 28
M  V30 28 1 13 29
M  V30 29 1 16 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04560

>  <SMILES>
OC(=O)CCC(=O)CCC(=O)CCC(O)=O

>  <SYNONYMS>


$$$$
DB04561
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 P -1.2828 -2.6471 -1.2025 0
M  V30 2 O -0.0442 -2.3702 -1.9897 0
M  V30 3 O -2.5931 -2.0991 -1.9465 0
M  V30 4 O -1.6041 -4.2167 -1.1529 0
M  V30 5 C -1.3738 -2.0626 0.4947 0 CFG=2
M  V30 6 O -1.4919 -0.6286 0.5539 0
M  V30 7 C -0.2464 -2.5109 1.3996 0
M  V30 8 C -0.3234 0.0825 0.103 0 CFG=2
M  V30 9 C 1.0762 -1.851 1.0335 0 CFG=1
M  V30 10 C 0.9513 -0.3133 0.8891 0 CFG=1
M  V30 11 C -0.6424 1.5898 0.2787 0 CFG=2
M  V30 12 O 2.0047 -2.2222 2.0592 0
M  V30 13 N 2.1485 0.2348 0.2251 0
M  V30 14 O -1.1376 1.8168 1.6065 0
M  V30 15 C -1.6841 2.0717 -0.7454 0 CFG=2
M  V30 16 C 3.3422 0.4182 0.8765 0
M  V30 17 O -1.1745 1.9064 -2.0777 0
M  V30 18 C -2.0415 3.55 -0.548 0
M  V30 19 O 3.5218 0.074 2.0402 0
M  V30 20 C 4.4283 1.0152 0.0257 0
M  V30 21 O -2.9665 3.9335 -1.5735 0
M  V30 22 H -2.5466 -2.1803 -2.9167 0
M  V30 23 H -1.4143 -4.6758 -1.9922 0
M  V30 24 H -2.3137 -2.452 0.9019 0
M  V30 25 H -0.49 -2.2507 2.4386 0
M  V30 26 H -0.1377 -3.6014 1.3726 0
M  V30 27 H -0.1699 -0.1193 -0.9611 0
M  V30 28 H 1.46 -2.2797 0.1018 0
M  V30 29 H 0.9139 0.1134 1.9003 0
M  V30 30 H 0.2725 2.1799 0.1518 0
M  V30 31 H 2.6528 -1.4925 2.1719 0
M  V30 32 H 2.1156 0.3978 -0.776 0
M  V30 33 H -1.718 1.0538 1.8059 0
M  V30 34 H -2.6038 1.4787 -0.6763 0
M  V30 35 H -1.7082 2.5137 -2.6318 0
M  V30 36 H -2.4922 3.749 0.4289 0
M  V30 37 H -1.1559 4.182 -0.6682 0
M  V30 38 H 4.9759 0.2115 -0.4732 0
M  V30 39 H 5.1125 1.5867 0.6588 0
M  V30 40 H 4.0093 1.6882 -0.7277 0
M  V30 41 H -3.8453 3.6192 -1.2937 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 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 11 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 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 9 10
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 7 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 12 31
M  V30 32 1 13 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 17 35
M  V30 36 1 18 36
M  V30 37 1 18 37
M  V30 38 1 20 38
M  V30 39 1 20 39
M  V30 40 1 20 40
M  V30 41 1 21 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 10 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04561

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

>  <SYNONYMS>


$$$$
DB04562
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 0.8579 -2.2632 1.014 0
M  V30 2 C -0.1468 -1.6792 0.6451 0
M  V30 3 O -1.3597 -2.2505 0.7668 0
M  V30 4 C -0.2195 -0.2874 0.0666 0
M  V30 5 C -0.5779 0.6825 1.1971 0
M  V30 6 C 1.1171 0.0789 -0.5926 0
M  V30 7 C -1.235 1.9281 0.6731 0
M  V30 8 C 1.3774 -0.7623 -1.8131 0
M  V30 9 O -1.3021 2.2944 -0.4868 0
M  V30 10 O -1.7553 2.6784 1.6627 0
M  V30 11 O 0.639 -1.5973 -2.3057 0
M  V30 12 O 2.5758 -0.4911 -2.3644 0
M  V30 13 H -1.1719 -3.1495 1.1103 0
M  V30 14 H -1.0041 -0.2955 -0.702 0
M  V30 15 H -1.2863 0.2116 1.89 0
M  V30 16 H 0.3134 0.9686 1.7668 0
M  V30 17 H 1.106 1.1262 -0.9135 0
M  V30 18 H 1.9487 -0.0634 0.1073 0
M  V30 19 H -2.1428 3.4534 1.2036 0
M  V30 20 H 2.6285 -1.0958 -3.1339 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 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04562

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

>  <SYNONYMS>
1,2,3-propanetricarboxylic acid; 3-carboxyglutaric acid; 3-carboxypentanedioic acid; Carballylic acid; Carboxymethylsuccinic acid; β-carboxyglutaric acid

$$$$
DB04563
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 Br 5.359 -0.9727 -2.5956 0
M  V30 2 C 3.5082 -0.5526 -2.5776 0
M  V30 3 C 2.7603 -0.6023 -1.396 0
M  V30 4 C 2.9038 -0.155 -3.7699 0
M  V30 5 O 3.3983 -0.887 -0.2103 0
M  V30 6 C 1.3835 -0.311 -1.3976 0
M  V30 7 C 1.5494 0.1965 -3.788 0
M  V30 8 C 0.5748 -0.333 -0.1712 0
M  V30 9 C 0.8073 0.1286 -2.5974 0
M  V30 10 C 0.8895 0.6612 -5.0637 0
M  V30 11 N 0.7802 -1.2484 0.8381 0
M  V30 12 C -0.4895 0.4554 0.2298 0
M  V30 13 C 0.6329 2.1693 -5.05 0
M  V30 14 C -0.1067 -1.0561 1.8712 0
M  V30 15 C -0.9224 0.0139 1.51 0
M  V30 16 O -0.4695 2.5248 -4.5393 0
M  V30 17 O 1.5388 2.8764 -5.5778 0 CHG=-1
M  V30 18 C -0.2499 -1.7465 3.0801 0
M  V30 19 C -1.9358 0.4282 2.3953 0
M  V30 20 C -1.2634 -1.3245 3.9475 0
M  V30 21 C -2.094 -0.2507 3.6123 0
M  V30 22 C -3.1741 0.1672 4.5458 0
M  V30 23 N -3.0065 0.1918 5.8309 0
M  V30 24 N -4.3867 0.5347 4.0659 0
M  V30 25 H 3.4852 -0.0819 -4.686 0
M  V30 26 H 3.1595 -0.1437 0.3759 0
M  V30 27 H -0.2419 0.4242 -2.6298 0
M  V30 28 H 1.5083 0.4036 -5.932 0
M  V30 29 H -0.0575 0.1242 -5.2003 0
M  V30 30 H 1.4902 -1.9682 0.8057 0
M  V30 31 H -0.9087 1.2756 -0.342 0
M  V30 32 H 0.3903 -2.5848 3.3342 0
M  V30 33 H -2.5665 1.2725 2.1362 0
M  V30 34 H -1.4147 -1.8637 4.8795 0
M  V30 35 H -2.0446 -0.0622 6.073 0
M  V30 36 H -4.6361 0.4772 3.0891 0
M  V30 37 H -5.0898 0.809 4.7384 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 8 11
M  V30 11 2 8 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 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 7 9
M  V30 25 2 14 15
M  V30 26 1 20 21
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 37 1 23 35
M  V30 38 1 24 36
M  V30 39 1 24 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04563

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

>  <SYNONYMS>


$$$$
DB04564
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 -0.1583 -0.8713 3.0918 0
M  V30 2 C -5.0E-4 -0.5232 1.9233 0
M  V30 3 O -0.7107 -1.1019 0.9277 0
M  V30 4 C 1.094 0.4672 1.5334 0 CFG=2
M  V30 5 C -1.0112 -0.3443 -0.2619 0 CFG=1
M  V30 6 O 1.3095 1.3903 2.61 0
M  V30 7 C 0.805 1.2394 0.2521 0 CFG=2
M  V30 8 C 0.2436 0.314 -0.8235 0 CFG=2
M  V30 9 C -1.6667 -1.3026 -1.2607 0
M  V30 10 O 2.0181 1.8201 -0.2602 0
M  V30 11 O -0.0414 1.0944 -1.9886 0
M  V30 12 O -0.7366 -2.2935 -1.6918 0
M  V30 13 H 2.0218 -0.106 1.4194 0
M  V30 14 H -1.7605 0.4133 0.002 0
M  V30 15 H 1.3564 0.8552 3.4262 0
M  V30 16 H 0.1244 2.0776 0.4471 0
M  V30 17 H 1.0099 -0.4237 -1.0928 0
M  V30 18 H -2.519 -1.8195 -0.8068 0
M  V30 19 H -2.0223 -0.7662 -2.1455 0
M  V30 20 H 1.7636 2.2556 -1.0972 0
M  V30 21 H -0.0592 0.477 -2.7455 0
M  V30 22 H -0.5932 -2.8901 -0.9327 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 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 7 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 11 21
M  V30 22 1 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 5 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04564

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

>  <SYNONYMS>
1,5-D-gluconolactone; 1,5-Gluconolactone; D-gluconic acid delta-lactone; D-glucono-1,5-lactone; D-threo-Aldono-1,5-lactone; delta-gluconolactone; GDL; Gluconic acid lactone; Glucono delta-lactone; Glucono-delta-lactone

$$$$
DB04565
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 0.6282 -4.7191 -0.8638 0
M  V30 2 C 1.4045 -4.006 -0.2552 0
M  V30 3 O 2.5376 -4.495 0.2761 0
M  V30 4 C 1.2337 -2.5533 -0.0159 0
M  V30 5 C 0.0974 -1.924 -0.5407 0
M  V30 6 C 2.1598 -1.8057 0.7077 0
M  V30 7 C -0.1273 -0.5472 -0.3591 0
M  V30 8 C 1.9439 -0.4404 0.9077 0
M  V30 9 N -1.3402 -0.0731 -0.9145 0
M  V30 10 C 0.8045 0.2001 0.3944 0
M  V30 11 C -1.6914 1.1978 -1.3216 0
M  V30 12 N 0.6284 1.5785 0.615 0
M  V30 13 O -0.9892 2.2031 -1.2685 0
M  V30 14 C -3.1021 1.233 -1.9186 0
M  V30 15 C 1.0215 2.2928 1.7273 0
M  V30 16 O -3.9213 0.1725 -1.4389 0
M  V30 17 O 1.5548 1.835 2.7328 0
M  V30 18 C 0.6848 3.7574 1.6147 0
M  V30 19 H 2.5193 -5.4477 0.0469 0
M  V30 20 H -0.6142 -2.5242 -1.1061 0
M  V30 21 H 3.0514 -2.2672 1.1252 0
M  V30 22 H 2.6885 0.1182 1.4714 0
M  V30 23 H -2.0505 -0.7754 -1.1176 0
M  V30 24 H 0.1025 2.0779 -0.1021 0
M  V30 25 H -3.5783 2.1878 -1.6764 0
M  V30 26 H -3.0167 1.1378 -3.0049 0
M  V30 27 H -4.2004 0.4181 -0.5373 0
M  V30 28 H 0.9649 4.139 0.6286 0
M  V30 29 H 1.2337 4.3205 2.3746 0
M  V30 30 H -0.3889 3.8959 1.7672 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 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 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 8 10
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 12 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 16 27
M  V30 28 1 18 28
M  V30 29 1 18 29
M  V30 30 1 18 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04565

>  <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)CO)C(O)=O

>  <SYNONYMS>


$$$$
DB04566
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 P 3.105 -0.2448 2.8596 0
M  V30 2 O 3.2119 -1.7154 3.0359 0
M  V30 3 O 1.6494 0.3581 2.5813 0
M  V30 4 O 3.6204 0.6188 4.0942 0
M  V30 5 O 3.9945 0.3468 1.6697 0
M  V30 6 C 0.8407 -0.2676 1.6015 0
M  V30 7 C 1.3494 -0.0228 0.1769 0 CFG=1
M  V30 8 O 0.3917 -0.5666 -0.7595 0
M  V30 9 C 1.5078 1.4577 -0.1585 0 CFG=1
M  V30 10 C -0.2468 0.5382 -1.4549 0 CFG=2
M  V30 11 O 2.464 1.6353 -1.2187 0
M  V30 12 C 0.1399 1.817 -0.705 0 CFG=2
M  V30 13 N -1.6831 0.3137 -1.5094 0
M  V30 14 O 0.2037 2.9638 -1.5499 0
M  V30 15 C -2.3894 -0.8063 -1.2071 0
M  V30 16 C -2.6151 1.2352 -1.9365 0
M  V30 17 N -1.9664 -2.0043 -0.7822 0
M  V30 18 C -3.714 -0.528 -1.4209 0
M  V30 19 N -3.8474 0.7646 -1.8768 0
M  V30 20 C -2.9436 -2.9457 -0.5648 0
M  V30 21 C -4.7269 -1.5656 -1.1665 0
M  V30 22 N -4.2231 -2.7965 -0.7214 0
M  V30 23 O -5.9257 -1.3689 -1.3292 0
M  V30 24 H 3.2322 0.3156 4.936 0
M  V30 25 H 4.9292 0.0981 1.8043 0
M  V30 26 H 0.7749 -1.3435 1.8017 0
M  V30 27 H -0.1795 0.116 1.7139 0
M  V30 28 H 2.2886 -0.5621 0.0189 0
M  V30 29 H 1.8183 2.0985 0.6711 0
M  V30 30 H 0.1067 0.5404 -2.4929 0
M  V30 31 H 3.3413 1.4445 -0.8311 0
M  V30 32 H -0.5575 2.0236 0.1153 0
M  V30 33 H 1.105 2.9565 -1.9387 0
M  V30 34 H -2.3424 2.2298 -2.2715 0
M  V30 35 H -0.9817 -2.2248 -0.6491 0
M  V30 36 H -2.5383 -3.9115 -0.2198 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 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 10 12
M  V30 24 1 18 19
M  V30 25 1 21 22
M  V30 26 1 4 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 9 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 20 36
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>
DB04566

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

>  <SYNONYMS>
Cytosine inosinate

$$$$
DB04568
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 -0.6311 -0.7889 1.1046 0
M  V30 2 C -0.9223 0.2248 0.1014 0 CFG=1
M  V30 3 C -0.1805 -1.9591 0.393 0 CFG=1
M  V30 4 N -0.3209 1.4916 0.4818 0
M  V30 5 C -0.4037 -0.2955 -1.2469 0 CFG=1
M  V30 6 C 0.5412 -1.4114 -0.8311 0 CFG=2
M  V30 7 C 0.6899 -2.8267 1.295 0
M  V30 8 C -0.5677 2.7131 -0.1019 0
M  V30 9 C 0.6039 1.6935 1.4687 0
M  V30 10 O -1.4832 -0.8415 -2.0271 0
M  V30 11 O 0.6894 -2.3639 -1.8785 0
M  V30 12 O 1.8554 -2.1207 1.71 0
M  V30 13 N -1.4333 2.8953 -1.1157 0
M  V30 14 C 0.2488 3.594 0.5744 0
M  V30 15 N 0.9771 2.9509 1.5415 0
M  V30 16 H -2.0085 0.3721 0.0993 0
M  V30 17 H -1.0627 -2.5436 0.1014 0
M  V30 18 H 0.0884 0.4543 -1.8731 0
M  V30 19 H 1.518 -0.9831 -0.5776 0
M  V30 20 H 0.1426 -3.1241 2.1954 0
M  V30 21 H 1.0121 -3.73 0.7688 0
M  V30 22 H 0.9713 0.8997 2.1038 0
M  V30 23 H -1.061 -1.5212 -2.5951 0
M  V30 24 H 1.455 -2.9232 -1.6468 0
M  V30 25 H 1.5508 -1.4318 2.3298 0
M  V30 26 H -2.0009 2.1675 -1.5433 0
M  V30 27 H -1.5889 3.8193 -1.5141 0
M  V30 28 H 0.3518 4.6585 0.413 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 1 8 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 5 6
M  V30 16 1 14 15
M  V30 17 1 2 16
M  V30 18 1 3 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 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 28 1 13 27
M  V30 29 1 14 28
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>
DB04568

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC=C2N)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>


$$$$
DB04569
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.776 0.3142 -1.6506 0
M  V30 2 C -3.4919 0.117 -0.4804 0
M  V30 3 O -2.2482 0.0139 0.0419 0
M  V30 4 C -1.208 0.16 -0.9273 0
M  V30 5 C 0.1131 0.0246 -0.216 0
M  V30 6 C 0.744 1.1495 0.3337 0
M  V30 7 C 0.7117 -1.2335 -0.0599 0
M  V30 8 C 1.9598 1.0207 1.0072 0
M  V30 9 C 1.9275 -1.3602 0.6138 0
M  V30 10 C 2.552 -0.2332 1.145 0
M  V30 11 H -4.2316 -0.006 0.3258 0
M  V30 12 H -1.274 1.1432 -1.4098 0
M  V30 13 H -1.2978 -0.6135 -1.7 0
M  V30 14 H 0.2892 2.1334 0.242 0
M  V30 15 H 0.2315 -2.1232 -0.4612 0
M  V30 16 H 2.4432 1.8986 1.4278 0
M  V30 17 H 2.3857 -2.3391 0.7276 0
M  V30 18 H 3.4978 -0.3328 1.6709 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 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 2 11
M  V30 12 1 4 12
M  V30 13 1 4 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 18 1 10 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04569

>  <SMILES>
O=COCC1=CC=CC=C1

>  <SYNONYMS>
Phenylmethyl formate

$$$$
DB04571
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 -1.7674 4.4231 0.9637 0
M  V30 2 C -1.4122 3.2508 0.9923 0
M  V30 3 O -0.7657 2.6425 -0.0667 0
M  V30 4 C -1.6603 2.4176 2.1759 0
M  V30 5 C -0.3585 1.2843 -0.0233 0
M  V30 6 C -1.2952 1.1306 2.2651 0
M  V30 7 C -0.608 0.5104 1.1201 0
M  V30 8 C 0.2903 0.8013 -1.1791 0
M  V30 9 C -1.5771 0.33 3.5031 0
M  V30 10 C -0.1899 -0.8314 1.1263 0
M  V30 11 C 0.6774 -0.5384 -1.1025 0
M  V30 12 C 0.533 1.6677 -2.3742 0
M  V30 13 C 0.4625 -1.3616 -0.0038 0
M  V30 14 O 1.3185 -1.2345 -2.085 0
M  V30 15 C 1.0081 -2.6269 -0.3498 0
M  V30 16 C 1.5168 -2.5001 -1.6239 0
M  V30 17 C 2.2034 -3.4275 -2.5436 0
M  V30 18 H -2.1691 2.9284 2.9859 0
M  V30 19 H -2.2202 -0.5264 3.2748 0
M  V30 20 H -2.0919 0.9256 4.2655 0
M  V30 21 H -0.6465 -0.0331 3.952 0
M  V30 22 H -0.3556 -1.4776 1.9818 0
M  V30 23 H 1.0472 1.1204 -3.1703 0
M  V30 24 H 1.157 2.5245 -2.1005 0
M  V30 25 H -0.4174 2.0309 -2.7781 0
M  V30 26 H 1.0275 -3.5213 0.2566 0
M  V30 27 H 2.3184 -4.4168 -2.0901 0
M  V30 28 H 3.1991 -3.0498 -2.7953 0
M  V30 29 H 1.6318 -3.5413 -3.4698 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 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 6 7
M  V30 18 1 11 13
M  V30 19 2 15 16
M  V30 20 1 4 18
M  V30 21 1 9 19
M  V30 22 1 9 20
M  V30 23 1 9 21
M  V30 24 1 10 22
M  V30 25 1 12 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 15 26
M  V30 29 1 17 27
M  V30 30 1 17 28
M  V30 31 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04571

>  <SMILES>
CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

>  <SYNONYMS>
2',4,8-Trimethylpsoralen; 4,5',8-Trimethylpsoralen; 4,8,5'-Trimethylpsoralen; 6-hydroxy-β,2,7-trimethyl-5-benzofuranacrylic acid, δ-lactone; Trimethylpsoralen; Trioxisaleno; Trioxsalen; Trioxysalen; Trioxysalene; Trioxysalenum; Trisoralen

$$$$
DB04572
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.496 -0.9972 -1.1634 0
M  V30 2 P -0.1117 -0.0913 -0.0733 0
M  V30 3 N -0.3989 1.497 0.3461 0
M  V30 4 N 0.2336 -0.7574 1.416 0
M  V30 5 N 1.4152 0.0238 -0.7337 0
M  V30 6 C -1.7316 1.9678 0.689 0
M  V30 7 C -1.0385 2.4261 -0.5718 0
M  V30 8 C 0.2588 -2.1968 1.6219 0
M  V30 9 C -0.8053 -1.3327 2.2554 0
M  V30 10 C 1.6174 0.2694 -2.1527 0
M  V30 11 C 1.9885 -1.0529 -1.5252 0
M  V30 12 H -1.7866 2.6579 1.5215 0
M  V30 13 H -2.5622 1.2799 0.6027 0
M  V30 14 H -0.6246 3.4264 -0.5925 0
M  V30 15 H -1.3939 2.0525 -1.523 0
M  V30 16 H 1.0574 -2.5675 2.2518 0
M  V30 17 H -0.0202 -2.8426 0.7999 0
M  V30 18 H -0.7266 -1.1189 3.3138 0
M  V30 19 H -1.8141 -1.3859 1.8678 0
M  V30 20 H 2.4145 0.9584 -2.4015 0
M  V30 21 H 0.7512 0.3105 -2.7998 0
M  V30 22 H 3.0367 -1.2586 -1.3495 0
M  V30 23 H 1.3768 -1.9187 -1.742 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 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 5 11
M  V30 11 1 6 7
M  V30 12 1 8 9
M  V30 13 1 10 11
M  V30 14 1 6 12
M  V30 15 1 6 13
M  V30 16 1 7 14
M  V30 17 1 7 15
M  V30 18 1 8 16
M  V30 19 1 8 17
M  V30 20 1 9 18
M  V30 21 1 9 19
M  V30 22 1 10 20
M  V30 23 1 10 21
M  V30 24 1 11 22
M  V30 25 1 11 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04572

>  <SMILES>
S=P(N1CC1)(N1CC1)N1CC1

>  <SYNONYMS>
Thiotepa

$$$$
DB04573
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.649 1.7654 5.6254 0
M  V30 2 C -2.1251 1.5501 4.3856 0
M  V30 3 C -2.3963 0.3886 3.6734 0
M  V30 4 C -1.3109 2.5315 3.8465 0
M  V30 5 C -1.8446 0.1974 2.3929 0
M  V30 6 C -0.7512 2.3486 2.5804 0
M  V30 7 C -0.9865 1.1753 1.8408 0
M  V30 8 C -2.16 -1.0946 1.6776 0
M  V30 9 C -0.4105 0.999 0.4372 0 CFG=2
M  V30 10 C -1.7769 -1.0979 0.2007 0
M  V30 11 C -0.3778 -0.5043 0.0256 0 CFG=1
M  V30 12 C 0.9653 1.678 0.2006 0
M  V30 13 C 0.128 -0.6077 -1.4135 0 CFG=1
M  V30 14 C 1.5393 1.4348 -1.2084 0
M  V30 15 C 1.5612 -0.056 -1.5663 0 CFG=2
M  V30 16 C 0.1848 -1.9789 -2.091 0
M  V30 17 C 1.7768 -0.3588 -3.0593 0 CFG=2
M  V30 18 C 2.6308 -0.7739 -0.7051 0
M  V30 19 C 1.2174 -1.7945 -3.2208 0 CFG=2
M  V30 20 O 3.136 -0.2782 -3.4581 0
M  V30 21 O 0.6165 -1.9315 -4.504 0
M  V30 22 H -3.1922 0.998 5.8677 0
M  V30 23 H -3.0372 -0.3786 4.0984 0
M  V30 24 H -1.1124 3.4416 4.4054 0
M  V30 25 H -0.1331 3.1496 2.1852 0
M  V30 26 H -1.6188 -1.9013 2.1885 0
M  V30 27 H -3.2316 -1.3131 1.7615 0
M  V30 28 H -1.1242 1.5099 -0.2279 0
M  V30 29 H -2.5075 -0.5161 -0.3761 0
M  V30 30 H -1.8223 -2.1268 -0.173 0
M  V30 31 H 0.2997 -1.0538 0.6919 0
M  V30 32 H 1.6809 1.34 0.9598 0
M  V30 33 H 0.8782 2.7634 0.3269 0
M  V30 34 H -0.5494 0.0042 -2.0329 0
M  V30 35 H 0.922 1.9839 -1.9317 0
M  V30 36 H 2.546 1.8647 -1.2753 0
M  V30 37 H 0.5339 -2.7405 -1.3846 0
M  V30 38 H -0.7973 -2.2871 -2.4639 0
M  V30 39 H 1.2125 0.3426 -3.6878 0
M  V30 40 H 2.4379 -0.686 0.3673 0
M  V30 41 H 3.6225 -0.3424 -0.8842 0
M  V30 42 H 2.7005 -1.8432 -0.9268 0
M  V30 43 H 2.0129 -2.545 -3.1528 0
M  V30 44 H 3.1544 -0.5396 -4.397 0
M  V30 45 H 0.2505 -2.8317 -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 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 19 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 1 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 9 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 13 34
M  V30 38 1 14 35
M  V30 39 1 14 36
M  V30 40 1 16 37
M  V30 41 1 16 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 19 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 11 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04573

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

>  <SYNONYMS>
(16α,17β)-estra-1,3,5(10)-triene-3,16,17-triol; 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol; 16-alpha-Hydroxyestradiol; 16alpha-hydroxyestradiol; 16α-hydroxyestradiol; 16α,17β-estriol; 3,16alpha,17beta-Trihydroxy-delta(1,3,5)-estratriene; Estriol; Oestriol; Östriol; Trihydroxyestrin

$$$$
DB04574
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 S -4.0117 4.0937 -3.4379 0
M  V30 2 O -4.8795 2.9576 -3.653 0
M  V30 3 O -4.0129 5.2229 -4.3439 0
M  V30 4 O -2.4716 3.5969 -3.2782 0
M  V30 5 O -4.3654 4.7286 -1.9957 0
M  V30 6 C -2.0437 2.7253 -2.3118 0
M  V30 7 C -0.6601 2.551 -2.2499 0
M  V30 8 C -2.8506 2.0251 -1.4246 0
M  V30 9 C -0.0707 1.691 -1.3056 0
M  V30 10 C -2.2766 1.1599 -0.4854 0
M  V30 11 C -0.8877 0.9605 -0.4201 0
M  V30 12 C 1.4321 1.5468 -1.3259 0
M  V30 13 C -0.2666 0.0497 0.6354 0 CFG=2
M  V30 14 C 2.0055 0.8299 -0.1068 0
M  V30 15 C 1.1644 -0.4069 0.2126 0 CFG=1
M  V30 16 C -1.1443 -1.1581 1.0644 0
M  V30 17 C 1.7524 -1.2485 1.344 0 CFG=1
M  V30 18 C -0.4587 -2.1024 2.0708 0
M  V30 19 C 0.921 -2.5269 1.5803 0 CFG=2
M  V30 20 C 3.1894 -1.7495 1.2574 0
M  V30 21 C 1.8311 -3.1934 2.596 0
M  V30 22 C 0.8125 -3.4941 0.3872 0
M  V30 23 C 3.2726 -2.7445 2.4249 0
M  V30 24 O 1.4638 -4.0077 3.4322 0
M  V30 25 H -4.014 5.6419 -1.9831 0
M  V30 26 H -0.0261 3.0935 -2.9495 0
M  V30 27 H -3.9332 2.1166 -1.4275 0
M  V30 28 H -2.9495 0.6468 0.1969 0
M  V30 29 H 1.7024 0.9851 -2.2292 0
M  V30 30 H 1.8989 2.5364 -1.4021 0
M  V30 31 H -0.1615 0.6837 1.5297 0
M  V30 32 H 2.0174 1.5097 0.7549 0
M  V30 33 H 3.0466 0.5599 -0.3145 0
M  V30 34 H 1.1043 -1.0109 -0.7017 0
M  V30 35 H -2.07 -0.8047 1.5334 0
M  V30 36 H -1.4486 -1.7249 0.1759 0
M  V30 37 H 1.7124 -0.6273 2.2558 0
M  V30 38 H -0.3744 -1.5943 3.0405 0
M  V30 39 H -1.0952 -2.9782 2.2463 0
M  V30 40 H 3.3886 -2.2454 0.3014 0
M  V30 41 H 3.9234 -0.9464 1.3752 0
M  V30 42 H 0.3031 -3.0521 -0.4729 0
M  V30 43 H 0.2463 -4.3881 0.6756 0
M  V30 44 H 1.7908 -3.8472 0.0444 0
M  V30 45 H 3.9215 -3.5899 2.1874 0
M  V30 46 H 3.5989 -2.2473 3.3429 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 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 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 16 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 2 21 24
M  V30 24 1 10 11
M  V30 25 1 14 15
M  V30 26 1 18 19
M  V30 27 1 21 23
M  V30 28 1 5 25
M  V30 29 1 7 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 13 31
M  V30 35 1 14 32
M  V30 36 1 14 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 16 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 22 42
M  V30 46 1 22 43
M  V30 47 1 22 44
M  V30 48 1 23 45
M  V30 49 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04574

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

>  <SYNONYMS>
Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate; Estrone 3-sulfate; Estrone bisulfate; Estrone hemisulfate; Estrone hydrogen sulfate; Estrone sulphate; Estrone-3-sulphate; Estrone, hydrogen sulfate

$$$$
DB04575
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 4.5036 1.2048 0.3211 0
M  V30 2 C 3.2258 0.7789 0.0965 0
M  V30 3 C 4.7064 2.3946 1.0707 0
M  V30 4 C 2.0551 1.393 0.5322 0
M  V30 5 C 3.1291 -0.3899 -0.6527 0
M  V30 6 C 6.1702 2.4653 1.5013 0
M  V30 7 C 4.5782 3.6548 0.2194 0
M  V30 8 C 0.7899 0.8493 0.2247 0
M  V30 9 C 1.8834 -0.9457 -0.9576 0
M  V30 10 C 6.3929 3.9358 1.8254 0
M  V30 11 C 5.3886 4.7067 0.9684 0
M  V30 12 C 0.6939 -0.3524 -0.5075 0
M  V30 13 C -0.4285 1.5703 0.752 0
M  V30 14 C -0.6693 -0.9321 -0.8776 0 CFG=2
M  V30 15 C -1.7444 1.0977 0.1412 0
M  V30 16 C -1.7776 -0.4317 0.097 0 CFG=1
M  V30 17 C -0.707 -2.4761 -1.0264 0
M  V30 18 C -3.1312 -0.9741 -0.3684 0 CFG=1
M  V30 19 C -2.108 -3.0259 -1.3602 0
M  V30 20 C -3.1801 -2.5192 -0.3782 0 CFG=2
M  V30 21 C -4.3859 -0.5812 0.4086 0
M  V30 22 C -4.6741 -2.7512 -0.7679 0 CFG=2
M  V30 23 C -2.8983 -3.1587 1.014 0
M  V30 24 C -5.4209 -1.6748 0.0688 0
M  V30 25 O -5.1229 -4.0588 -0.4446 0
M  V30 26 C -4.953 -2.5435 -2.2055 0
M  V30 27 C -5.1937 -2.3814 -3.3716 0
M  V30 28 H 4.0806 2.4316 1.9718 0
M  V30 29 H 2.0864 2.3072 1.1158 0
M  V30 30 H 4.034 -0.8755 -1.01 0
M  V30 31 H 6.3803 1.8129 2.3549 0
M  V30 32 H 6.8306 2.1455 0.6852 0
M  V30 33 H 3.5391 3.9666 0.078 0
M  V30 34 H 4.9978 3.4872 -0.7805 0
M  V30 35 H 1.8711 -1.8482 -1.5616 0
M  V30 36 H 6.1964 4.1257 2.8871 0
M  V30 37 H 7.4242 4.2404 1.6218 0
M  V30 38 H 5.8874 5.39 0.2736 0
M  V30 39 H 4.7363 5.3094 1.6108 0
M  V30 40 H -0.3278 2.648 0.5745 0
M  V30 41 H -0.4642 1.4177 1.8384 0
M  V30 42 H -0.8924 -0.5202 -1.8741 0
M  V30 43 H -2.5731 1.4969 0.7366 0
M  V30 44 H -1.8539 1.5059 -0.8718 0
M  V30 45 H -1.5669 -0.7929 1.1118 0
M  V30 46 H -0.322 -2.949 -0.1152 0
M  V30 47 H -0.0397 -2.7937 -1.836 0
M  V30 48 H -3.2765 -0.6046 -1.396 0
M  V30 49 H -2.081 -4.1222 -1.3688 0
M  V30 50 H -2.3422 -2.7155 -2.3852 0
M  V30 51 H -4.1991 -0.5586 1.4882 0
M  V30 52 H -4.7495 0.4094 0.1165 0
M  V30 53 H -3.6306 -2.8585 1.77 0
M  V30 54 H -1.9143 -2.9003 1.4128 0
M  V30 55 H -2.9305 -4.2526 0.9479 0
M  V30 56 H -6.2687 -1.2415 -0.4758 0
M  V30 57 H -5.8322 -2.0909 0.9963 0
M  V30 58 H -5.2548 -4.1125 0.5147 0
M  V30 59 H -5.4099 -2.2491 -4.4063 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 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 8 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 17 19
M  V30 19 1 18 20
M  V30 20 1 18 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 22 26
M  V30 26 3 26 27
M  V30 27 1 9 12
M  V30 28 1 10 11
M  V30 29 1 15 16
M  V30 30 1 19 20
M  V30 31 1 22 24
M  V30 32 1 3 28
M  V30 33 1 4 29
M  V30 34 1 5 30
M  V30 35 1 6 31
M  V30 36 1 6 32
M  V30 37 1 7 33
M  V30 38 1 7 34
M  V30 39 1 9 35
M  V30 40 1 10 36
M  V30 41 1 10 37
M  V30 42 1 11 38
M  V30 43 1 11 39
M  V30 44 1 13 40
M  V30 45 1 13 41
M  V30 46 1 14 42
M  V30 47 1 15 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 18 48
M  V30 53 1 19 49
M  V30 54 1 19 50
M  V30 55 1 21 51
M  V30 56 1 21 52
M  V30 57 1 23 53
M  V30 58 1 23 54
M  V30 59 1 23 55
M  V30 60 1 24 56
M  V30 61 1 24 57
M  V30 62 1 25 58
M  V30 63 1 27 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 14 16 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04575

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3

>  <SYNONYMS>
17-alpha-Ethinylestradiol 3-cyclopentyl ether; 17alpha-Ethynylestradiol 3-cyclopentyl ether; Estradiol-17-beta 3-cyclopentyl ether; Quinestrol; Quinestrolo; Quinestrolum

$$$$
DB04576
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 -0.5642 -0.4836 -1.4514 0
M  V30 2 C 0.0701 0.241 -0.5135 0
M  V30 3 C -0.4848 0.2322 0.7922 0
M  V30 4 C 1.2205 0.9802 -0.8832 0
M  V30 5 N -1.6256 -0.5225 1.0858 0
M  V30 6 C 0.1645 1.0356 1.7415 0
M  V30 7 N 1.7892 1.004 -2.1825 0
M  V30 8 C 1.8232 1.7427 0.1377 0
M  V30 9 C -1.6061 -1.9667 0.7857 0
M  V30 10 C -2.5151 -0.1239 2.1909 0
M  V30 11 F -0.2742 1.0916 3.0089 0
M  V30 12 C 1.2981 1.7761 1.4331 0
M  V30 13 C 2.9677 1.7095 -2.3913 0
M  V30 14 C 1.1507 0.2741 -3.3 0
M  V30 15 C 3.038 2.5524 -0.143 0
M  V30 16 C -3.0416 -2.5346 0.677 0
M  V30 17 C -3.9203 -0.7532 2.0299 0
M  V30 18 C 3.6332 2.4467 -1.4908 0
M  V30 19 C 1.5581 -1.194 -3.3385 0
M  V30 20 O 3.4876 3.2906 0.7264 0
M  V30 21 N -3.9445 -2.2151 1.8044 0
M  V30 22 C 4.8805 3.0908 -1.9213 0
M  V30 23 F 1.0029 -1.7801 -4.4347 0
M  V30 24 C -3.5837 -2.9532 3.0123 0
M  V30 25 O 5.1794 3.3572 -3.0744 0
M  V30 26 O 5.7424 3.3161 -0.9199 0
M  V30 27 H -1.0876 -2.1947 -0.1502 0
M  V30 28 H -1.0569 -2.4861 1.5808 0
M  V30 29 H -2.6405 0.9658 2.2075 0
M  V30 30 H -2.082 -0.4333 3.1493 0
M  V30 31 H 1.7655 2.3722 2.2135 0
M  V30 32 H 3.3525 1.6168 -3.4071 0
M  V30 33 H 1.4571 0.7263 -4.2537 0
M  V30 34 H 0.0623 0.3966 -3.3081 0
M  V30 35 H -3.5 -2.1356 -0.2378 0
M  V30 36 H -2.9947 -3.621 0.5326 0
M  V30 37 H -4.4134 -0.2781 1.1711 0
M  V30 38 H -4.5372 -0.4981 2.9005 0
M  V30 39 H 2.6443 -1.3012 -3.4176 0
M  V30 40 H 1.225 -1.7457 -2.4557 0
M  V30 41 H -3.6498 -4.0319 2.8317 0
M  V30 42 H -2.575 -2.7314 3.3744 0
M  V30 43 H -4.2907 -2.7296 3.8192 0
M  V30 44 H 6.5103 3.7563 -1.3369 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 18 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 8 12
M  V30 27 1 15 18
M  V30 28 1 17 21
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 12 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 24 43
M  V30 46 1 26 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04576

>  <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O

>  <SYNONYMS>
Fleroxacin; Fleroxacine; Fleroxacino; Fleroxacinum; Fleroxicin; FLRX

$$$$
DB04577
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 -1.4185 1.655 1.4185 0
M  V30 2 C -0.4294 1.7075 0.3372 0
M  V30 3 C -0.1713 0.3325 -0.3594 0
M  V30 4 C 0.4721 -0.6367 0.6418 0
M  V30 5 C 0.7208 0.541 -1.6099 0
M  V30 6 C -1.4476 -0.2186 -1.0401 0
M  V30 7 C 1.8428 -0.5509 0.9463 0
M  V30 8 C -0.2879 -1.604 1.3218 0
M  V30 9 C -0.2094 1.0245 -2.7216 0
M  V30 10 C -1.6155 0.5988 -2.3159 0
M  V30 11 C 2.4332 -1.4136 1.8736 0
M  V30 12 C 0.3024 -2.4664 2.2495 0
M  V30 13 C 1.6633 -2.3733 2.5229 0
M  V30 14 H -1.0967 0.9895 2.1234 0
M  V30 15 H -1.451 2.5602 1.8854 0
M  V30 16 H 0.5098 2.0968 0.7498 0
M  V30 17 H -0.7761 2.4513 -0.3883 0
M  V30 18 H 1.1758 -0.4086 -1.9224 0
M  V30 19 H 1.5376 1.2521 -1.4435 0
M  V30 20 H -1.3115 -1.2725 -1.3185 0
M  V30 21 H -2.3425 -0.1632 -0.4117 0
M  V30 22 H 2.4719 0.195 0.4665 0
M  V30 23 H -1.3577 -1.6944 1.1473 0
M  V30 24 H -0.1602 2.1145 -2.8234 0
M  V30 25 H 0.0793 0.5952 -3.6866 0
M  V30 26 H -2.1095 0.0188 -3.1019 0
M  V30 27 H -2.2349 1.4829 -2.1258 0
M  V30 28 H 3.4954 -1.3328 2.089 0
M  V30 29 H -0.3051 -3.2091 2.7601 0
M  V30 30 H 2.1217 -3.0445 3.2439 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 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 7 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 9 10
M  V30 14 1 12 13
M  V30 15 1 1 14
M  V30 16 1 1 15
M  V30 17 1 2 16
M  V30 18 1 2 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 6 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 10 27
M  V30 29 1 11 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>
DB04577

>  <SMILES>
NCC1(CCCC1)C1=CC=CC=C1

>  <SYNONYMS>
1-(1-phenylcyclopentyl)methanamine; 1-Phenylcyclopentanemethylamine; C-(1-Phenyl-cyclopentyl)-methylamine

$$$$
DB04578
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 3.3478 -3.5872 -0.637 0
M  V30 2 C 3.829 -3.2069 -1.8291 0
M  V30 3 C 3.0737 -2.3574 -2.6432 0
M  V30 4 C 5.0755 -3.6766 -2.2311 0
M  V30 5 C 3.5969 -1.9829 -3.8884 0
M  V30 6 C 1.7322 -1.8477 -2.1751 0
M  V30 7 C 5.588 -3.2971 -3.4699 0
M  V30 8 C 4.8484 -2.4516 -4.2977 0
M  V30 9 C 1.8249 -0.7194 -1.1175 0 CFG=1
M  V30 10 N 2.4621 0.4816 -1.6893 0
M  V30 11 C 0.4146 -0.3597 -0.612 0
M  V30 12 C 0.3914 0.213 0.8013 0
M  V30 13 O 1.384 0.1761 1.5298 0
M  V30 14 N -0.8234 0.7181 1.2618 0
M  V30 15 C -2.0453 0.8503 0.4538 0 CFG=2
M  V30 16 C -0.7923 1.4168 2.5469 0
M  V30 17 C -2.1475 2.2373 -0.2227 0
M  V30 18 C -3.3002 0.5239 1.2733 0
M  V30 19 C -2.1378 1.6674 3.1876 0
M  V30 20 O -1.4545 3.2099 0.0583 0
M  V30 21 N -3.0845 2.3467 -1.2145 0
M  V30 22 C -3.3372 1.2593 2.5842 0
M  V30 23 C -2.188 2.3328 4.4227 0
M  V30 24 C -4.5597 1.4927 3.2298 0
M  V30 25 C -3.4088 2.5756 5.0526 0
M  V30 26 C -4.594 2.1529 4.4574 0
M  V30 27 H 5.6375 -4.3335 -1.5748 0
M  V30 28 H 3.037 -1.3225 -4.5466 0
M  V30 29 H 1.1447 -1.5067 -3.0385 0
M  V30 30 H 1.1748 -2.6988 -1.7612 0
M  V30 31 H 6.5617 -3.6589 -3.7899 0
M  V30 32 H 5.2486 -2.1551 -5.2646 0
M  V30 33 H 2.4462 -1.0662 -0.2838 0
M  V30 34 H 2.0696 0.6986 -2.6025 0
M  V30 35 H 3.4523 0.2858 -1.844 0
M  V30 36 H -0.0562 0.3455 -1.3064 0
M  V30 37 H -0.2068 -1.2637 -0.582 0
M  V30 38 H -2.0129 0.1243 -0.3653 0
M  V30 39 H -0.1771 0.8371 3.2461 0
M  V30 40 H -0.2894 2.3773 2.3784 0
M  V30 41 H -4.204 0.7488 0.695 0
M  V30 42 H -3.3135 -0.5503 1.4988 0
M  V30 43 H -3.1679 3.2497 -1.666 0
M  V30 44 H -3.6922 1.598 -1.5125 0
M  V30 45 H -1.2682 2.6652 4.9006 0
M  V30 46 H -5.4932 1.163 2.7801 0
M  V30 47 H -3.4327 3.0919 6.0087 0
M  V30 48 H -5.5447 2.3367 4.9508 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 11 12
M  V30 12 2 12 13
M  V30 13 1 12 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 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 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 7 8
M  V30 27 2 19 22
M  V30 28 1 25 26
M  V30 29 1 4 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 8 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 11 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 21 43
M  V30 46 1 21 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=(2 9 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04578

>  <SMILES>
[H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F

>  <SYNONYMS>


$$$$
DB04579
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 2.9902 -3.2265 -2.2813 0
M  V30 2 C 3.3896 -2.0739 -2.1978 0
M  V30 3 O 4.6693 -1.6596 -2.3993 0
M  V30 4 C 2.5125 -0.9388 -1.845 0 CFG=1
M  V30 5 C 5.574 -2.7119 -2.7559 0
M  V30 6 O 1.1933 -0.973 -2.4147 0
M  V30 7 C 1.2885 -1.1855 -0.992 0 CFG=2
M  V30 8 C 6.9495 -2.106 -2.9558 0
M  V30 9 C 0.7553 -0.0984 -0.142 0
M  V30 10 O 0.6725 -0.2411 1.072 0
M  V30 11 N 0.3318 1.0251 -0.7974 0
M  V30 12 C -0.1822 2.221 -0.1165 0 CFG=2
M  V30 13 C -1.6735 2.0258 0.2404 0
M  V30 14 C 0.0354 3.4713 -0.9968 0 CFG=2
M  V30 15 O -2.5555 2.8127 -0.0935 0
M  V30 16 N -1.9224 0.9343 1.0444 0
M  V30 17 O 1.3407 3.421 -1.6046 0
M  V30 18 C -0.0642 4.7734 -0.2086 0
M  V30 19 C -3.2433 0.6543 1.603 0 CFG=2
M  V30 20 C -3.4171 1.2636 3.0033 0
M  V30 21 C -3.5647 -0.8612 1.6166 0 CFG=2
M  V30 22 O -4.4237 1.1963 3.6937 0
M  V30 23 O -2.3227 1.8962 3.481 0
M  V30 24 C -2.5587 -1.6786 2.4563 0
M  V30 25 C -3.6614 -1.3933 0.1806 0
M  V30 26 C -2.9974 -3.1191 2.6875 0
M  V30 27 H 2.9929 0.0304 -1.7856 0
M  V30 28 H 5.2406 -3.1875 -3.6851 0
M  V30 29 H 5.6108 -3.4558 -1.9522 0
M  V30 30 H 1.1149 -2.1902 -0.6242 0
M  V30 31 H 7.6779 -2.874 -3.2304 0
M  V30 32 H 6.9247 -1.3444 -3.7423 0
M  V30 33 H 7.2881 -1.608 -2.0411 0
M  V30 34 H 0.3815 1.0424 -1.8122 0
M  V30 35 H 0.3783 2.3245 0.8213 0
M  V30 36 H -0.6854 3.4873 -1.8221 0
M  V30 37 H -1.118 0.4339 1.4212 0
M  V30 38 H 1.9999 3.4814 -0.8909 0
M  V30 39 H -1.0528 4.9109 0.2368 0
M  V30 40 H 0.1413 5.6281 -0.8624 0
M  V30 41 H 0.6846 4.8054 0.5906 0
M  V30 42 H -3.985 1.1689 0.9787 0
M  V30 43 H -4.5563 -0.9828 2.0744 0
M  V30 44 H -2.6098 2.223 4.359 0
M  V30 45 H -1.5751 -1.6888 1.9738 0
M  V30 46 H -2.4265 -1.208 3.4374 0
M  V30 47 H -4.0604 -2.412 0.1616 0
M  V30 48 H -4.3356 -0.7726 -0.4195 0
M  V30 49 H -2.6827 -1.4044 -0.3105 0
M  V30 50 H -2.2971 -3.6192 3.3644 0
M  V30 51 H -3.9927 -3.1594 3.1412 0
M  V30 52 H -3.0167 -3.6891 1.7543 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 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 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 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 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 24 26
M  V30 26 1 6 7
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 8 31
M  V30 32 1 8 32
M  V30 33 1 8 33
M  V30 34 1 11 34
M  V30 35 1 12 35
M  V30 36 1 14 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 42 1 19 42
M  V30 43 1 21 43
M  V30 44 1 23 44
M  V30 45 1 24 45
M  V30 46 1 24 46
M  V30 47 1 25 47
M  V30 48 1 25 48
M  V30 49 1 25 49
M  V30 50 1 26 50
M  V30 51 1 26 51
M  V30 52 1 26 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 7 12 14 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04579

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

>  <SYNONYMS>


$$$$
DB04580
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 2.7044 2.1472 -0.2384 0
M  V30 2 C 1.5978 1.6119 -0.2078 0
M  V30 3 N 1.375 0.2691 0.0744 0
M  V30 4 C 0.4093 2.4513 -0.4911 0
M  V30 5 C 0.0588 -0.29 0.0935 0
M  V30 6 C 2.5251 -0.5734 0.3555 0
M  V30 7 C -0.8294 1.9528 -0.4794 0
M  V30 8 C -1.0421 0.5408 -0.1808 0
M  V30 9 C -0.1747 -1.6437 0.3774 0
M  V30 10 C -2.3429 0.0197 -0.169 0
M  V30 11 C -1.4748 -2.1578 0.3876 0
M  V30 12 C -2.5575 -1.3275 0.1148 0
M  V30 13 H 0.6071 3.4938 -0.7082 0
M  V30 14 H 2.4349 -0.9878 1.3646 0
M  V30 15 H 2.5757 -1.3787 -0.3839 0
M  V30 16 H 3.4637 -0.0142 0.3061 0
M  V30 17 H -1.6848 2.5846 -0.6895 0
M  V30 18 H 0.6388 -2.328 0.5959 0
M  V30 19 H -3.1978 0.6576 -0.3804 0
M  V30 20 H -1.6397 -3.2094 0.6095 0
M  V30 21 H -3.568 -1.7284 0.1231 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 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 7 8
M  V30 13 1 11 12
M  V30 14 1 4 13
M  V30 15 1 6 14
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04580

>  <SMILES>
CN1C(=O)C=CC2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04581
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 N -3.1576 1.0253 1.1832 0
M  V30 2 C -2.4097 0.1578 0.5387 0
M  V30 3 C -2.7826 2.2533 0.7027 0
M  V30 4 N -1.5701 0.78 -0.3413 0
M  V30 5 C -1.8009 2.1256 -0.2521 0
M  V30 6 C -0.653 0.1205 -1.2542 0
M  V30 7 C 0.5358 -0.4634 -0.5347 0
M  V30 8 C 1.516 0.3718 0.0227 0
M  V30 9 C 0.6807 -1.8533 -0.4108 0
M  V30 10 C 2.6152 -0.1717 0.6891 0
M  V30 11 C 1.7817 -2.394 0.2557 0
M  V30 12 C 2.7479 -1.5537 0.8049 0
M  V30 13 H -2.4354 -0.9161 0.6706 0
M  V30 14 H -3.2424 3.163 1.0668 0
M  V30 15 H -1.2716 2.8547 -0.8488 0
M  V30 16 H -1.2243 -0.651 -1.7838 0
M  V30 17 H -0.3209 0.8503 -2.0018 0
M  V30 18 H 1.4266 1.454 -0.0513 0
M  V30 19 H -0.0626 -2.5283 -0.8297 0
M  V30 20 H 3.3665 0.4839 1.1223 0
M  V30 21 H 1.885 -3.4722 0.3494 0
M  V30 22 H 3.603 -1.9758 1.3267 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 2 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 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 4 5
M  V30 13 1 11 12
M  V30 14 1 2 13
M  V30 15 1 3 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 6 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 END CTAB
M  END
>  <DATABASE_ID>
DB04581

>  <SMILES>
C(N1C=CN=C1)C1=CC=CC=C1

>  <SYNONYMS>
1-benzyl-1H-imidazole

$$$$
DB04582
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 3.3525 1.4357 1.1165 0
M  V30 2 C 2.4086 0.7033 0.877 0
M  V30 3 N 1.3742 0.9792 0.0488 0
M  V30 4 C 2.1416 -0.7021 1.4133 0 CFG=2
M  V30 5 C 0.5202 -0.0681 0.0181 0
M  V30 6 N 0.8477 -1.0905 0.7478 0
M  V30 7 C 1.946 -0.7605 2.9507 0
M  V30 8 C 3.218 -1.6588 0.8956 0
M  V30 9 C -0.6727 0.0543 -0.8548 0
M  V30 10 C 3.2439 -0.5567 3.7409 0
M  V30 11 C 0.8883 0.2291 3.4617 0
M  V30 12 N -0.6264 1.1375 -1.6898 0
M  V30 13 C -1.7052 -0.8667 -0.8662 0
M  V30 14 C -1.6202 1.2922 -2.5828 0
M  V30 15 C -1.7932 -1.9862 0.0664 0
M  V30 16 C -2.7241 -0.7096 -1.8058 0
M  V30 17 C -2.6961 0.3819 -2.6829 0
M  V30 18 C -1.5974 2.3776 -3.4477 0
M  V30 19 O -1.8355 -3.1622 -0.2348 0
M  V30 20 O -1.9713 -1.5361 1.3192 0
M  V30 21 C -3.7069 0.5822 -3.6383 0
M  V30 22 C -2.6022 2.58 -4.3986 0
M  V30 23 C -3.6578 1.6805 -4.4939 0
M  V30 24 H 1.2618 1.8316 -0.4801 0
M  V30 25 H 1.5772 -1.7661 3.198 0
M  V30 26 H 3.2296 -1.6842 -0.2007 0
M  V30 27 H 4.2201 -1.3551 1.2154 0
M  V30 28 H 3.0355 -2.6815 1.243 0
M  V30 29 H 3.6926 0.4205 3.5393 0
M  V30 30 H 3.9815 -1.3299 3.5068 0
M  V30 31 H 3.0517 -0.6165 4.8182 0
M  V30 32 H 0.7305 0.0996 4.5383 0
M  V30 33 H -0.0781 0.0715 2.9736 0
M  V30 34 H 1.1921 1.2677 3.2953 0
M  V30 35 H -3.5378 -1.4312 -1.8425 0
M  V30 36 H -0.7755 3.0873 -3.3853 0
M  V30 37 H -1.9588 -2.3453 1.8726 0
M  V30 38 H -4.538 -0.1153 -3.7217 0
M  V30 39 H -2.5552 3.4398 -5.0627 0
M  V30 40 H -4.441 1.8333 -5.2328 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 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 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 2 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 5 6
M  V30 24 1 16 17
M  V30 25 2 22 23
M  V30 26 1 3 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 16 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 42 1 23 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>
DB04582

>  <SMILES>
CC(C)[C@@]1(C)N=C(NC1=O)C1=NC2=CC=CC=C2C=C1C(O)=O

>  <SYNONYMS>
(R)-imazaquin

$$$$
DB04583
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 O 0.3989 3.1152 -4.3954 0
M  V30 2 C -0.7203 3.2838 -3.9505 0
M  V30 3 O -1.5744 4.1539 -4.5181 0
M  V30 4 C -1.2994 2.6023 -2.7677 0
M  V30 5 C -0.4831 1.7164 -2.0503 0
M  V30 6 C -2.6223 2.8186 -2.3655 0
M  V30 7 C -0.9694 1.027 -0.9277 0
M  V30 8 C -3.1225 2.1546 -1.242 0
M  V30 9 C -0.1116 0.0912 -0.1801 0
M  V30 10 C -2.3002 1.2588 -0.5406 0
M  V30 11 C -4.5191 2.3407 -0.7637 0
M  V30 12 C 0.0091 0.1734 1.2151 0
M  V30 13 C 0.6135 -0.9131 -0.8383 0
M  V30 14 O -5.0604 1.5179 -0.0362 0
M  V30 15 N -5.1786 3.4777 -1.1359 0
M  V30 16 C 0.8266 -0.7146 1.9256 0
M  V30 17 C 1.4293 -1.8024 -0.1273 0
M  V30 18 C 1.5506 -1.7181 1.2668 0
M  V30 19 C 2.4082 -2.6524 2.0137 0
M  V30 20 C 3.4045 -2.1817 2.8853 0
M  V30 21 C 2.2557 -4.0422 1.877 0
M  V30 22 C 4.2198 -3.0682 3.5944 0
M  V30 23 C 3.0692 -4.9301 2.5862 0
M  V30 24 C 4.0512 -4.4421 3.4444 0
M  V30 25 H -1.065 4.5203 -5.2724 0
M  V30 26 H 0.5487 1.568 -2.3692 0
M  V30 27 H -3.2558 3.4811 -2.946 0
M  V30 28 H -2.7121 0.7263 0.3175 0
M  V30 29 H -0.5296 0.9396 1.7695 0
M  V30 30 H 0.5443 -1.023 -1.9187 0
M  V30 31 H -4.7726 4.2362 -1.6619 0
M  V30 32 H -6.1252 3.5888 -0.7951 0
M  V30 33 H 0.884 -0.6217 3.0085 0
M  V30 34 H 1.9808 -2.5619 -0.6781 0
M  V30 35 H 3.5605 -1.1119 3.0088 0
M  V30 36 H 1.4865 -4.4447 1.2208 0
M  V30 37 H 4.987 -2.6836 4.2611 0
M  V30 38 H 2.9322 -6.0018 2.4691 0
M  V30 39 H 4.6842 -5.132 3.996 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 1 8 11
M  V30 11 2 9 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 2 13 17
M  V30 17 2 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 8 10
M  V30 25 1 17 18
M  V30 26 1 23 24
M  V30 27 1 3 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 13 30
M  V30 33 1 15 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 17 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04583

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

>  <SYNONYMS>


$$$$
DB04584
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 2.8074 -1.4809 2.8855 0
M  V30 2 C 1.792 -1.6553 2.2278 0
M  V30 3 O 1.1015 -2.8049 2.3205 0
M  V30 4 C 1.2172 -0.6413 1.2732 0
M  V30 5 N 1.9049 0.5453 1.1718 0
M  V30 6 C 0.1063 -0.9561 0.5803 0
M  V30 7 C -0.5648 -0.0666 -0.3754 0
M  V30 8 C -1.1299 1.1463 0.0374 0
M  V30 9 C -0.6704 -0.4498 -1.7168 0
M  V30 10 C -1.7772 1.9725 -0.8834 0
M  V30 11 C -1.3177 0.3776 -2.637 0
M  V30 12 C -1.8693 1.5885 -2.2203 0
M  V30 13 H 1.6151 -3.3217 2.9746 0
M  V30 14 H 1.6306 1.2387 0.4884 0
M  V30 15 H 2.76 0.6478 1.7109 0
M  V30 16 H -0.3678 -1.9287 0.6878 0
M  V30 17 H -1.0721 1.4521 1.08 0
M  V30 18 H -0.2441 -1.3912 -2.0556 0
M  V30 19 H -2.2128 2.913 -0.556 0
M  V30 20 H -1.3923 0.0762 -3.6786 0
M  V30 21 H -2.3745 2.2311 -2.937 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 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 11 12
M  V30 13 1 3 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 6 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 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04584

>  <SMILES>
N\C(=C/C1=CC=CC=C1)C(O)=O

>  <SYNONYMS>
2,3-Didehydrophenylalanine; alpha-Aminocinnamate

$$$$
DB04586
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 Br 1.6312 0.5707 2.5293 0
M  V30 2 C 0.5838 0.3502 0.9666 0
M  V30 3 C 0.2856 -0.9236 0.4788 0
M  V30 4 C 0.1081 1.4802 0.3006 0
M  V30 5 O 0.7251 -2.0642 1.0909 0
M  V30 6 C -0.4846 -1.0747 -0.6698 0
M  V30 7 C -0.6652 1.3303 -0.8526 0
M  V30 8 C -0.961 0.0545 -1.3369 0
M  V30 9 H 0.3321 2.478 0.6685 0
M  V30 10 H 1.2432 -1.7917 1.8699 0
M  V30 11 H -0.7129 -2.0688 -1.044 0
M  V30 12 H -1.0379 2.2083 -1.3748 0
M  V30 13 H -1.5631 -0.0609 -2.2348 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 8
M  V30 9 1 4 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 13 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04586

>  <SMILES>
OC1=CC=CC=C1Br

>  <SYNONYMS>
2-Bromfenol; 2-Bromophenol; o-Bromophenol

$$$$
DB04587
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 P -1.3623 4.2521 -0.8813 0
M  V30 2 O -2.7691 4.0325 -0.4486 0
M  V30 3 O -0.6704 3.0571 -1.6901 0
M  V30 4 O -1.1809 5.5095 -1.8521 0
M  V30 5 O -0.3354 4.5898 0.2885 0
M  V30 6 C 0.6535 3.2199 -2.1685 0
M  V30 7 C 1.4387 1.9139 -2.0247 0 CFG=1
M  V30 8 O 1.8543 1.7437 -0.6418 0
M  V30 9 C 0.6327 0.6638 -2.4149 0 CFG=1
M  V30 10 C 1.4076 0.4406 -0.2243 0 CFG=2
M  V30 11 O 1.5086 -0.2862 -3.0455 0
M  V30 12 C 0.1653 0.1283 -1.0604 0 CFG=2
M  V30 13 N 1.2103 0.3992 1.2293 0
M  V30 14 O -0.15 -1.2646 -1.0267 0
M  V30 15 C 0.3992 1.3302 1.8568 0
M  V30 16 C 1.7911 -0.6396 1.9376 0
M  V30 17 C -1.3514 -1.577 -1.7268 0
M  V30 18 O -0.1756 2.2663 1.2991 0
M  V30 19 N 0.247 1.1707 3.2098 0
M  V30 20 C 1.6383 -0.7952 3.2581 0
M  V30 21 C -1.6641 -3.0593 -1.5416 0
M  V30 22 C 0.8041 0.1909 3.9782 0
M  V30 23 C 2.2447 -1.9024 4.0551 0
M  V30 24 C -1.9328 -3.4135 -0.0768 0
M  V30 25 O 0.6207 0.1295 5.1888 0
M  V30 26 C -2.2752 -4.8862 0.0847 0
M  V30 27 H -1.6885 6.2659 -1.5068 0
M  V30 28 H -0.264 3.797 0.874 0
M  V30 29 H 0.5837 3.4932 -3.2263 0
M  V30 30 H 1.1681 4.0261 -1.6358 0
M  V30 31 H 2.3611 1.9938 -2.6114 0
M  V30 32 H -0.1903 0.8549 -3.1098 0
M  V30 33 H 2.214 -0.2607 -0.479 0
M  V30 34 H 1.6791 0.0225 -3.9523 0
M  V30 35 H -0.6941 0.7022 -0.696 0
M  V30 36 H 2.3862 -1.3488 1.3669 0
M  V30 37 H -1.2206 -1.3672 -2.7936 0
M  V30 38 H -2.178 -0.9664 -1.3451 0
M  V30 39 H -0.3343 1.8404 3.6882 0
M  V30 40 H -2.5367 -3.3204 -2.1515 0
M  V30 41 H -0.8162 -3.6553 -1.9007 0
M  V30 42 H 1.4648 -2.497 4.5421 0
M  V30 43 H 2.9095 -1.5005 4.8267 0
M  V30 44 H 2.8346 -2.5787 3.4274 0
M  V30 45 H -1.054 -3.1831 0.5365 0
M  V30 46 H -2.7627 -2.8075 0.3054 0
M  V30 47 H -2.4646 -5.1179 1.1376 0
M  V30 48 H -3.1721 -5.1456 -0.4867 0
M  V30 49 H -1.4521 -5.5202 -0.26 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 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 28 1 4 27
M  V30 29 1 5 28
M  V30 30 1 6 29
M  V30 31 1 6 30
M  V30 32 1 7 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 16 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 19 39
M  V30 41 1 21 40
M  V30 42 1 21 41
M  V30 43 1 23 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 26 47
M  V30 49 1 26 48
M  V30 50 1 26 49
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>
DB04587

>  <SMILES>
CCCCO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1N1C=C(C)C(=O)NC1=O

>  <SYNONYMS>


$$$$
DB04590
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 F 1.5877 -1.3494 1.985 0
M  V30 2 C 1.4632 -0.5735 0.8959 0
M  V30 3 C 1.9395 0.7409 0.9333 0
M  V30 4 C 0.8481 -1.1027 -0.2431 0
M  V30 5 O 2.5188 1.124 2.1121 0
M  V30 6 C 1.8063 1.5331 -0.2067 0
M  V30 7 C 0.7261 -0.2856 -1.3806 0
M  V30 8 C 0.3743 -2.5417 -0.229 0 CFG=1
M  V30 9 C 2.8743 2.5005 2.2896 0 CFG=1
M  V30 10 C 1.1966 1.0283 -1.3622 0
M  V30 11 N -0.9264 -2.679 -0.9085 0
M  V30 12 C 1.4017 -3.4535 -0.9312 0
M  V30 13 C 3.042 2.7633 3.7857 0
M  V30 14 C 4.2753 2.7592 1.7782 0
M  V30 15 O 1.1324 1.9166 -2.4011 0
M  V30 16 C -2.1519 -2.2943 -0.409 0
M  V30 17 O 1.2158 -4.0795 -1.968 0
M  V30 18 O 2.5908 -3.5362 -0.2982 0
M  V30 19 O 4.4241 2.5359 4.1214 0
M  V30 20 C 5.1281 2.2325 2.9123 0
M  V30 21 C 0.423 1.5033 -3.5688 0
M  V30 22 C -3.2917 -2.4839 -1.2048 0
M  V30 23 C -2.3257 -1.6812 0.8371 0
M  V30 24 C 0.4168 2.664 -4.5475 0
M  V30 25 C -4.5628 -2.0907 -0.7711 0
M  V30 26 C -3.592 -1.2797 1.2818 0
M  V30 27 C -4.7114 -1.4841 0.4753 0
M  V30 28 C -6.0582 -1.0644 0.9418 0
M  V30 29 N -6.2517 0.0417 1.5871 0
M  V30 30 N -7.1391 -1.8454 0.7025 0
M  V30 31 H 2.1723 2.5541 -0.2385 0
M  V30 32 H 0.2527 -0.7001 -2.266 0
M  V30 33 H 0.2708 -2.9309 0.7914 0
M  V30 34 H 2.1029 3.162 1.8815 0
M  V30 35 H -0.9013 -3.226 -1.7662 0
M  V30 36 H 2.8266 3.8098 4.0257 0
M  V30 37 H 2.4173 2.1165 4.409 0
M  V30 38 H 4.5191 2.2682 0.8327 0
M  V30 39 H 4.4335 3.8386 1.6696 0
M  V30 40 H 3.1259 -4.1422 -0.8521 0
M  V30 41 H 5.2484 1.1452 2.8526 0
M  V30 42 H 6.1202 2.6917 2.9391 0
M  V30 43 H -0.6115 1.2431 -3.3157 0
M  V30 44 H 0.9252 0.6468 -4.033 0
M  V30 45 H -3.1975 -2.9414 -2.1872 0
M  V30 46 H -1.4822 -1.5063 1.4988 0
M  V30 47 H -0.1157 2.3977 -5.4647 0
M  V30 48 H -0.0632 3.5416 -4.1016 0
M  V30 49 H 1.4401 2.9568 -4.8048 0
M  V30 50 H -5.4198 -2.2385 -1.4219 0
M  V30 51 H -3.6921 -0.83 2.2664 0
M  V30 52 H -5.3786 0.5689 1.6808 0
M  V30 53 H -7.0788 -2.7745 0.3141 0
M  V30 54 H -8.0284 -1.5205 1.0601 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 2 6 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 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 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 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 10
M  V30 31 1 19 20
M  V30 32 1 26 27
M  V30 33 1 6 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 11 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 18 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 23 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 24 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 29 52
M  V30 55 1 30 53
M  V30 56 1 30 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04590

>  <SMILES>
CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1

>  <SYNONYMS>


$$$$
DB04591
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.1752 -0.161 0.7246 0
M  V30 2 C 1.3638 0.8862 0.386 0
M  V30 3 F 0.2099 0.6774 1.0896 0
M  V30 4 C 2.0212 2.1959 0.9109 0 CFG=2
M  V30 5 C 1.0739 0.8266 -1.1264 0
M  V30 6 N 1.2361 3.4285 0.6526 0
M  V30 7 C 3.447 2.3795 0.3622 0
M  V30 8 N 0.0849 1.7984 -1.5779 0
M  V30 9 C 1.8255 4.5957 1.3051 0
M  V30 10 C 4.1201 3.6084 0.9722 0
M  V30 11 C -1.2747 1.609 -1.4467 0
M  V30 12 C 3.2447 4.8456 0.8019 0
M  V30 13 N -2.0238 2.7514 -1.4609 0
M  V30 14 C -1.9574 0.3785 -1.3017 0
M  V30 15 C -3.3739 2.6982 -1.3431 0
M  V30 16 N -1.5251 -0.9347 -1.2494 0
M  V30 17 C -3.3377 0.4039 -1.1864 0
M  V30 18 C -4.1176 1.5431 -1.1984 0
M  V30 19 C -2.6365 -1.6336 -1.116 0
M  V30 20 O -3.7808 -0.8808 -1.0653 0
M  V30 21 C -2.8126 -3.1104 -1.0216 0
M  V30 22 C -2.2583 -3.6849 0.2675 0
M  V30 23 C -0.8859 -3.9174 0.4997 0
M  V30 24 C -3.1567 -3.9364 1.3227 0
M  V30 25 N 0.0838 -3.6827 -0.4984 0
M  V30 26 C -0.4387 -4.3926 1.7446 0
M  V30 27 C -2.7086 -4.4119 2.5569 0
M  V30 28 N -0.0117 -4.2065 -1.7422 0
M  V30 29 C 1.2829 -3.0294 -0.364 0
M  V30 30 C -1.3524 -4.6401 2.7676 0
M  V30 31 C 1.1264 -3.7904 -2.3009 0
M  V30 32 N 1.9576 -3.075 -1.4905 0
M  V30 33 H 2.0907 2.0709 2.0007 0
M  V30 34 H 0.7869 -0.1894 -1.4086 0
M  V30 35 H 2.0037 1.006 -1.6768 0
M  V30 36 H 0.2777 3.2891 0.9868 0
M  V30 37 H 3.4277 2.4934 -0.7282 0
M  V30 38 H 4.0546 1.4939 0.5817 0
M  V30 39 H 0.341 2.7821 -1.5342 0
M  V30 40 H 1.208 5.4738 1.0868 0
M  V30 41 H 1.8229 4.4646 2.3939 0
M  V30 42 H 4.3014 3.433 2.0398 0
M  V30 43 H 5.0964 3.7725 0.5031 0
M  V30 44 H 3.2141 5.126 -0.2587 0
M  V30 45 H 3.6872 5.6898 1.3425 0
M  V30 46 H -3.8656 3.6682 -1.3714 0
M  V30 47 H -5.1927 1.527 -1.1082 0
M  V30 48 H -2.3758 -3.5975 -1.8967 0
M  V30 49 H -3.8824 -3.3502 -1.0895 0
M  V30 50 H -4.2224 -3.753 1.1926 0
M  V30 51 H 0.6151 -4.5925 1.9278 0
M  V30 52 H -3.4214 -4.6003 3.3563 0
M  V30 53 H 1.5874 -2.5451 0.5524 0
M  V30 54 H -1.0069 -5.0127 3.7288 0
M  V30 55 H 1.3624 -4.0233 -3.3315 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 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 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 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 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 1 25 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 2 29 32
M  V30 32 1 10 12
M  V30 33 1 17 18
M  V30 34 1 19 20
M  V30 35 1 27 30
M  V30 36 1 31 32
M  V30 37 1 4 33
M  V30 38 1 5 34
M  V30 39 1 5 35
M  V30 40 1 6 36
M  V30 41 1 7 37
M  V30 42 1 7 38
M  V30 43 1 8 39
M  V30 44 1 9 40
M  V30 45 1 9 41
M  V30 46 1 10 42
M  V30 47 1 10 43
M  V30 48 1 12 44
M  V30 49 1 12 45
M  V30 50 1 15 46
M  V30 51 1 18 47
M  V30 52 1 21 48
M  V30 53 1 21 49
M  V30 54 1 24 50
M  V30 55 1 26 51
M  V30 56 1 27 52
M  V30 57 1 29 53
M  V30 58 1 30 54
M  V30 59 1 31 55
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>
DB04591

>  <SMILES>
[H][C@@]1(CCCCN1)C(F)(F)CNC1=NC=CC2=C1N=C(CC1=CC=CC=C1N1C=NC=N1)O2

>  <SYNONYMS>


$$$$
DB04592
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.5363 -0.3959 -0.8713 0
M  V30 2 C 1.1912 0.1974 0.2892 0
M  V30 3 C 1.339 0.1137 1.6185 0
M  V30 4 C -0.0162 0.8126 -0.3745 0
M  V30 5 C -1.0014 -0.2272 -0.9088 0
M  V30 6 O -1.7213 -0.8195 0.1682 0
M  V30 7 H 2.2263 -0.3188 2.069 0
M  V30 8 H 0.5612 0.4634 2.2903 0
M  V30 9 H 0.3121 1.4603 -1.1968 0
M  V30 10 H -0.5356 1.4626 0.3417 0
M  V30 11 H -1.7308 0.2607 -1.5635 0
M  V30 12 H -0.5004 -1.017 -1.4774 0
M  V30 13 H -2.2835 -1.5152 -0.2139 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 4 5
M  V30 5 1 5 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 1 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04592

>  <SMILES>
OCCC(Br)=C

>  <SYNONYMS>


$$$$
DB04594
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 O -0.0773 -2.4012 1.5486 0
M  V30 2 C -0.5489 -1.3094 1.8171 0
M  V30 3 O -1.3448 -1.16 2.8969 0
M  V30 4 C -0.4049 -0.0249 1.0474 0
M  V30 5 C 0.7332 -0.1151 0.029 0
M  V30 6 O 1.9712 0.0432 0.7372 0
M  V30 7 C 0.6592 0.9988 -1.0158 0
M  V30 8 C -0.4119 0.7443 -2.0364 0
M  V30 9 O -1.1715 -0.2068 -2.0891 0
M  V30 10 O -0.4724 1.7236 -2.9593 0
M  V30 11 H -1.3645 -2.0538 3.2985 0
M  V30 12 H -0.2033 0.7802 1.7637 0
M  V30 13 H -1.3658 0.1599 0.5568 0
M  V30 14 H 0.7496 -1.0971 -0.4587 0
M  V30 15 H 2.6605 -0.4168 0.2253 0
M  V30 16 H 0.4752 1.9645 -0.531 0
M  V30 17 H 1.6182 1.0693 -1.5429 0
M  V30 18 H -1.1962 1.4498 -3.5616 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 7 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 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 10 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04594

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

>  <SYNONYMS>


$$$$
DB04596
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 1.0484 2.017 3.2287 0
M  V30 2 C 1.2838 2.6931 2.2386 0
M  V30 3 O 0.4153 3.6619 1.8657 0
M  V30 4 C 2.511 2.5516 1.2682 0 CFG=2
M  V30 5 O 2.1672 2.637 -0.1203 0
M  V30 6 O 3.3263 1.4014 1.5064 0
M  V30 7 C 3.4151 3.7549 1.5515 0
M  V30 8 C 1.4486 1.4805 -0.5554 0 CFG=1
M  V30 9 C 2.686 0.1819 1.1435 0
M  V30 10 C 1.1355 1.6153 -2.0508 0 CFG=2
M  V30 11 C 2.261 0.2078 -0.3213 0 CFG=1
M  V30 12 O -0.045 2.4186 -2.2285 0
M  V30 13 C 0.94 0.2391 -2.714 0 CFG=2
M  V30 14 O 1.5606 -0.9968 -0.6545 0
M  V30 15 O -0.0307 0.3213 -3.7627 0
M  V30 16 C 0.5658 -0.8441 -1.6779 0 CFG=1
M  V30 17 O -0.6718 -0.4997 -1.0546 0
M  V30 18 C -1.4993 -1.6125 -0.6717 0 CFG=2
M  V30 19 C -2.9505 -1.1001 -0.5996 0 CFG=2
M  V30 20 C -1.0713 -2.1636 0.7003 0 CFG=2
M  V30 21 O -3.8539 -2.0617 -0.0494 0
M  V30 22 C -3.4142 -0.7539 -2.0082 0
M  V30 23 O 0.1619 -2.9024 0.6251 0
M  V30 24 C -2.1186 -3.1247 1.2697 0 CFG=2
M  V30 25 C -3.5013 -2.4681 1.2629 0 CFG=1
M  V30 26 O -3.6562 0.364 -2.4376 0
M  V30 27 O -3.5438 -1.8289 -2.8172 0
M  V30 28 O -1.7469 -3.4789 2.6118 0
M  V30 29 O -3.5258 -1.3686 2.1657 0
M  V30 30 H -0.2957 3.6268 2.5406 0
M  V30 31 H 4.3139 3.7182 0.9246 0
M  V30 32 H 2.9078 4.7014 1.3345 0
M  V30 33 H 3.7461 3.7668 2.596 0
M  V30 34 H 0.5016 1.4449 -0.0015 0
M  V30 35 H 1.8329 -0.0175 1.8021 0
M  V30 36 H 3.3929 -0.638 1.3115 0
M  V30 37 H 1.9375 2.1511 -2.5728 0
M  V30 38 H 3.1747 0.2507 -0.9295 0
M  V30 39 H 0.1283 3.2683 -1.7792 0
M  V30 40 H 1.8924 -0.0596 -3.169 0
M  V30 41 H -0.643 1.037 -3.4778 0
M  V30 42 H 0.4648 -1.802 -2.2006 0
M  V30 43 H -1.4204 -2.4093 -1.4225 0
M  V30 44 H -3.0102 -0.1704 -0.0186 0
M  V30 45 H -0.8815 -1.3412 1.4015 0
M  V30 46 H 0.8485 -2.2772 0.3127 0
M  V30 47 H -2.1368 -4.0463 0.6754 0
M  V30 48 H -4.253 -3.1835 1.6123 0
M  V30 49 H -3.8629 -1.4453 -3.6611 0
M  V30 50 H -0.8148 -3.7715 2.5416 0
M  V30 51 H -3.1165 -1.7168 2.9829 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 18 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 20 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 9 11
M  V30 30 1 14 16
M  V30 31 1 24 25
M  V30 32 1 3 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 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 15 41
M  V30 44 1 16 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 20 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 25 48
M  V30 51 1 27 49
M  V30 52 1 28 50
M  V30 53 1 29 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 4 8 10 11 13 16 18 19 20 24 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04596

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

>  <SYNONYMS>


$$$$
DB04597
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 -0.9636 3.3759 -0.6423 0
M  V30 2 C -1.4031 2.3679 -0.1102 0
M  V30 3 O -1.6793 2.378 1.2155 0
M  V30 4 C -1.693 0.9846 -0.794 0 CFG=2
M  V30 5 O -1.3783 -0.1549 0.0181 0
M  V30 6 O -1.1273 0.8432 -2.0995 0
M  V30 7 C -3.21 0.937 -1.0031 0
M  V30 8 C 0.0363 -0.3252 0.1484 0 CFG=1
M  V30 9 C 0.2929 0.7044 -2.0743 0
M  V30 10 C 0.3154 -1.5803 0.9787 0 CFG=2
M  V30 11 C 0.6931 -0.4914 -1.218 0 CFG=1
M  V30 12 O 0.0204 -1.3353 2.3678 0
M  V30 13 C 1.773 -2.0613 0.8282 0 CFG=2
M  V30 14 O 2.1094 -0.6372 -1.1792 0
M  V30 15 O 2.3449 -2.3391 2.1168 0
M  V30 16 C 2.6474 -1.0355 0.0777 0 CFG=1
M  V30 17 O 2.8459 0.1151 0.8944 0
M  V30 18 H -1.4397 3.286 1.4989 0
M  V30 19 H -3.7496 0.9809 -0.0505 0
M  V30 20 H -3.502 0.0036 -1.4985 0
M  V30 21 H -3.5512 1.7632 -1.6368 0
M  V30 22 H 0.4299 0.5474 0.6839 0
M  V30 23 H 0.764 1.6284 -1.7195 0
M  V30 24 H 0.6397 0.5617 -3.1035 0
M  V30 25 H -0.3594 -2.3897 0.6737 0
M  V30 26 H 0.2801 -1.3894 -1.6975 0
M  V30 27 H -0.8757 -0.9425 2.383 0
M  V30 28 H 1.7681 -2.9922 0.249 0
M  V30 29 H 1.6223 -2.1546 2.7586 0
M  V30 30 H 3.6409 -1.4588 -0.1029 0
M  V30 31 H 3.1028 -0.2463 1.7654 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 9 11
M  V30 18 1 14 16
M  V30 19 1 3 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 7 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 11 26
M  V30 28 1 12 27
M  V30 29 1 13 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=(6 4 8 10 11 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04597

>  <SMILES>
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O

>  <SYNONYMS>


$$$$
DB04598
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.0444 3.2969 -1.6876 0
M  V30 2 C 0.4741 1.7672 -1.133 0
M  V30 3 C 0.6424 1.3867 0.2021 0
M  V30 4 C -0.1628 0.911 -2.0236 0
M  V30 5 O 1.2643 2.2262 1.1024 0
M  V30 6 C 0.1943 0.1372 0.6751 0
M  V30 7 C -0.6322 -0.3247 -1.5723 0
M  V30 8 N 0.3194 -0.1397 2.0362 0
M  V30 9 C -0.4634 -0.7193 -0.2294 0
M  V30 10 C -1.0148 -2.0549 0.1295 0
M  V30 11 O -1.74 -2.7261 -0.5849 0
M  V30 12 O -0.6221 -2.5267 1.3285 0
M  V30 13 H -0.3041 1.195 -3.0633 0
M  V30 14 H 1.4888 3.0441 0.6212 0
M  V30 15 H -1.1381 -0.9858 -2.2755 0
M  V30 16 H 0.1524 -1.0915 2.352 0
M  V30 17 H 0.8971 0.4846 2.5886 0
M  V30 18 H -1.0625 -3.4018 1.3799 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 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 7 9
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04598

>  <SMILES>
NC1=C(C=CC(Cl)=C1O)C(O)=O

>  <SYNONYMS>


$$$$
DB04599
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 0.4762 1.1909 1.5881 0
M  V30 2 C 0.09 2.0802 0.8481 0
M  V30 3 N -0.2368 2.0061 -0.52 0
M  V30 4 C -0.1744 3.4941 1.3063 0
M  V30 5 C -0.1217 0.9416 -1.4178 0
M  V30 6 C -0.6388 3.3041 -1.0121 0
M  V30 7 C -0.1146 4.2833 0.0133 0
M  V30 8 O -0.1954 1.0943 -2.6374 0
M  V30 9 C 0.1264 -0.4256 -0.909 0
M  V30 10 C 1.151 -1.1784 -1.4884 0
M  V30 11 C -0.7026 -1.0054 0.0555 0
M  V30 12 C 1.3714 -2.4911 -1.0661 0
M  V30 13 C -0.4746 -2.3208 0.4773 0
M  V30 14 C 0.5667 -3.0667 -0.0783 0
M  V30 15 O 0.8928 -4.3555 0.2428 0
M  V30 16 C 0.1471 -4.9648 1.289 0
M  V30 17 H 0.5828 3.8243 2.0212 0
M  V30 18 H -1.1681 3.5377 1.763 0
M  V30 19 H -0.2466 3.5035 -2.014 0
M  V30 20 H -1.7338 3.3181 -1.0578 0
M  V30 21 H 0.9275 4.5392 -0.2143 0
M  V30 22 H -0.6909 5.2117 0.0504 0
M  V30 23 H 1.7751 -0.7491 -2.2682 0
M  V30 24 H -1.5234 -0.4423 0.4906 0
M  V30 25 H 2.1748 -3.0723 -1.5122 0
M  V30 26 H -1.129 -2.7309 1.2391 0
M  V30 27 H 0.2581 -4.4126 2.2282 0
M  V30 28 H 0.5499 -5.9702 1.4447 0
M  V30 29 H -0.9071 -5.0679 1.0125 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 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 6 7
M  V30 17 1 13 14
M  V30 18 1 4 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 7 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 16 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04599

>  <SMILES>
COC1=CC=C(C=C1)C(=O)N1CCCC1=O

>  <SYNONYMS>
1-p-anisoylpyrrolidin-2-one; Aniracetam; Aniracetamun

$$$$
DB04600
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 Br 3.88 3.3841 0.5771 0
M  V30 2 C 2.6494 2.2141 -0.2635 0
M  V30 3 C 1.8501 2.6364 -1.3256 0
M  V30 4 C 2.5525 0.8995 0.2 0
M  V30 5 O 1.9308 3.9156 -1.8052 0
M  V30 6 C 0.9808 1.7424 -1.949 0
M  V30 7 C 1.6631 -0.0074 -0.4028 0
M  V30 8 S 0.877 5.0238 -1.2369 0
M  V30 9 C 0.8831 0.4294 -1.4844 0
M  V30 10 C 1.5457 -1.4242 0.1244 0
M  V30 11 O 0.2961 4.603 0.0176 0
M  V30 12 O 1.4452 6.3408 -1.4091 0
M  V30 13 N -0.3973 4.9762 -2.3383 0
M  V30 14 N 0.3052 -1.6185 0.8857 0
M  V30 15 N 0.4085 -1.1748 2.2049 0
M  V30 16 C -0.8673 -2.1742 0.3509 0
M  V30 17 C 0.1492 0.0755 2.6951 0
M  V30 18 C 0.7964 -1.9092 3.2914 0
M  V30 19 C -0.9349 -2.7314 -0.9368 0
M  V30 20 C -2.057 -2.2119 1.1072 0
M  V30 21 N 0.3787 0.1037 3.9889 0
M  V30 22 N 0.7901 -1.1554 4.3671 0
M  V30 23 C -2.1198 -3.2847 -1.4474 0
M  V30 24 C -3.2457 -2.7619 0.6063 0
M  V30 25 C -3.2801 -3.3 -0.6765 0
M  V30 26 C -4.4906 -3.8631 -1.1978 0
M  V30 27 N -5.4681 -4.3185 -1.6264 0
M  V30 28 H 3.1675 0.5829 1.0412 0
M  V30 29 H 0.3723 2.0646 -2.7907 0
M  V30 30 H 0.1856 -0.2461 -1.9736 0
M  V30 31 H 2.4111 -1.6416 0.767 0
M  V30 32 H 1.6607 -2.1312 -0.7033 0
M  V30 33 H -0.363 5.8359 -2.8889 0
M  V30 34 H -1.2658 4.9033 -1.8061 0
M  V30 35 H -0.1906 0.8958 2.0805 0
M  V30 36 H 1.06 -2.954 3.236 0
M  V30 37 H -0.0698 -2.7628 -1.5912 0
M  V30 38 H -2.0936 -1.8052 2.1167 0
M  V30 39 H -2.121 -3.7046 -2.4521 0
M  V30 40 H -4.1367 -2.7619 1.2323 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 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 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 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 3 26 27
M  V30 27 1 7 9
M  V30 28 1 21 22
M  V30 29 1 24 25
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 9 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 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04600

>  <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1Br

>  <SYNONYMS>


$$$$
DB04601
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 -0.8944 4.0705 -3.1739 0
M  V30 2 O -1.0251 5.4156 -3.689 0
M  V30 3 O -1.8235 3.0344 -3.5693 0
M  V30 4 O 0.6395 3.5603 -3.4409 0
M  V30 5 N -1.043 4.2188 -1.5059 0
M  V30 6 C 1.0542 2.4394 -2.7748 0
M  V30 7 C 1.8165 2.5948 -1.6207 0
M  V30 8 C 0.6636 1.1772 -3.2141 0
M  V30 9 C 2.0647 1.488 -0.8137 0
M  V30 10 C 0.9103 0.069 -2.4083 0
M  V30 11 C 1.549 0.2302 -1.1676 0
M  V30 12 C 1.515 -0.8918 -0.148 0
M  V30 13 N 0.251 -0.9644 0.6234 0
M  V30 14 N -0.5701 0.1699 0.5767 0
M  V30 15 C -0.005 -2.0606 1.4705 0
M  V30 16 C -0.4965 1.2883 1.3642 0
M  V30 17 C -1.6099 0.4184 -0.2808 0
M  V30 18 C 0.9132 -3.1104 1.6481 0
M  V30 19 C -1.2127 -2.1534 2.19 0
M  V30 20 N -1.3758 2.1812 0.9637 0
M  V30 21 N -2.0783 1.6322 -0.084 0
M  V30 22 C 0.6427 -4.1951 2.4959 0
M  V30 23 C -1.4909 -3.2339 3.039 0
M  V30 24 C -0.5617 -4.2597 3.1942 0
M  V30 25 C -0.8393 -5.3672 4.0608 0
M  V30 26 N -1.06 -6.2652 4.7619 0
M  V30 27 H -1.3333 3.3276 -1.0748 0
M  V30 28 H -1.7221 4.9479 -1.2915 0
M  V30 29 H 2.1389 3.5843 -1.3059 0
M  V30 30 H 0.0976 1.0647 -4.1358 0
M  V30 31 H 2.58 1.6327 0.1335 0
M  V30 32 H 0.5198 -0.9011 -2.7095 0
M  V30 33 H 2.3598 -0.774 0.5432 0
M  V30 34 H 1.676 -1.83 -0.6949 0
M  V30 35 H 0.21 1.3938 2.1728 0
M  V30 36 H -1.9473 -0.2925 -1.0195 0
M  V30 37 H 1.8729 -3.1172 1.1387 0
M  V30 38 H -1.9782 -1.3841 2.1051 0
M  V30 39 H 1.3846 -4.985 2.6031 0
M  V30 40 H -2.4399 -3.2608 3.5727 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 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 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 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 3 25 26
M  V30 26 1 10 11
M  V30 27 1 20 21
M  V30 28 1 23 24
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 12 33
M  V30 36 1 12 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 22 39
M  V30 42 1 23 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04601

>  <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1

>  <SYNONYMS>


$$$$
DB04602
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 P -0.7252 5.5707 -0.3222 0
M  V30 2 O 0.5392 6.2856 -0.6364 0
M  V30 3 O -0.609 4.1645 0.4303 0
M  V30 4 O -1.7085 6.3955 0.625 0
M  V30 5 O -1.6581 5.2791 -1.5799 0
M  V30 6 C 0.1404 3.1427 -0.2058 0
M  V30 7 C -0.7603 2.1618 -0.9543 0 CFG=1
M  V30 8 O 0.0391 1.1209 -1.5436 0
M  V30 9 C -1.7909 1.461 -0.0575 0 CFG=1
M  V30 10 C -0.7837 -0.062 -1.6308 0 CFG=2
M  V30 11 N -3.0253 2.2268 0.1983 0
M  V30 12 C -2.0811 0.188 -0.8523 0 CFG=2
M  V30 13 N 8.0E-4 -1.1965 -1.1921 0
M  V30 14 O -3.164 0.4417 -1.7709 0
M  V30 15 C 0.4006 -1.4986 0.0811 0
M  V30 16 C 0.4856 -2.1751 -2.0184 0
M  V30 17 N 0.1424 -0.8053 1.2009 0
M  V30 18 C 1.1229 -2.6802 -0.0318 0
M  V30 19 N 1.1591 -3.0884 -1.3555 0
M  V30 20 C 0.7003 -1.3985 2.27 0
M  V30 21 C 1.665 -3.2313 1.1598 0
M  V30 22 N 1.4224 -2.5344 2.3127 0
M  V30 23 N 2.4055 -4.4027 1.2353 0
M  V30 24 C 2.7767 -5.1172 0.0303 0
M  V30 25 C 2.9965 -4.7631 2.5075 0
M  V30 26 H -1.2207 6.7998 1.3656 0
M  V30 27 H -1.7824 6.0801 -2.1198 0
M  V30 28 H 0.8845 3.5697 -0.8885 0
M  V30 29 H 0.7124 2.6139 0.565 0
M  V30 30 H -1.2717 2.6804 -1.7747 0
M  V30 31 H -1.325 1.2101 0.9001 0
M  V30 32 H -1.0053 -0.2154 -2.6941 0
M  V30 33 H -3.5239 1.8007 0.9823 0
M  V30 34 H -2.7615 3.163 0.5241 0
M  V30 35 H -2.3992 -0.6467 -0.2206 0
M  V30 36 H -3.6575 1.1895 -1.3641 0
M  V30 37 H 0.3208 -2.1727 -3.0889 0
M  V30 38 H 0.5502 -0.9019 3.2242 0
M  V30 39 H 1.8906 -5.4511 -0.5197 0
M  V30 40 H 3.4009 -4.4953 -0.6202 0
M  V30 41 H 3.3547 -6.0183 0.2634 0
M  V30 42 H 2.2371 -4.8288 3.295 0
M  V30 43 H 3.756 -4.0318 2.8052 0
M  V30 44 H 3.4847 -5.7425 2.4602 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 2 15 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 2 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 10 12
M  V30 26 1 18 19
M  V30 27 1 21 22
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 7 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 14 36
M  V30 39 1 16 37
M  V30 40 1 20 38
M  V30 41 1 24 39
M  V30 42 1 24 40
M  V30 43 1 24 41
M  V30 44 1 25 42
M  V30 45 1 25 43
M  V30 46 1 25 44
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>
DB04602

>  <SMILES>
CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](N)[C@H]1O

>  <SYNONYMS>


$$$$
DB04603
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 0.3239 3.893 1.1342 0
M  V30 2 O 1.5069 4.4883 0.4517 0
M  V30 3 O 0.6178 2.8193 2.2833 0
M  V30 4 O -0.6035 4.9719 1.8611 0
M  V30 5 O -0.7227 3.1784 0.1703 0
M  V30 6 C 1.5749 1.8121 1.9943 0
M  V30 7 C 1.0267 0.4355 2.3781 0 CFG=1
M  V30 8 O -0.1219 0.1301 1.5457 0
M  V30 9 C 2.0642 -0.6658 2.1246 0 CFG=1
M  V30 10 C 0.1795 -1.052 0.7969 0 CFG=2
M  V30 11 O 1.8912 -1.7314 3.0613 0
M  V30 12 C 1.6956 -1.1708 0.7497 0
M  V30 13 N -0.4712 -1.0164 -0.5078 0
M  V30 14 C -0.3134 0.0913 -1.3404 0
M  V30 15 C -1.223 -2.105 -0.9057 0
M  V30 16 O 0.3428 1.0777 -1.0049 0
M  V30 17 N -0.9208 0.0729 -2.5723 0
M  V30 18 C -1.8346 -2.1426 -2.0931 0
M  V30 19 C -1.6385 -0.9452 -2.9459 0
M  V30 20 C -2.6326 -3.3279 -2.462 0
M  V30 21 N -2.1902 -0.8246 -4.1884 0
M  V30 22 O -2.7082 -4.3358 -1.7682 0
M  V30 23 H -0.7967 5.7083 1.2568 0
M  V30 24 H -0.2913 2.4654 -0.3561 0
M  V30 25 H 1.8453 1.8385 0.9341 0
M  V30 26 H 2.4744 2.0377 2.5763 0
M  V30 27 H 0.6753 0.4438 3.4158 0
M  V30 28 H 3.0978 -0.3161 2.2046 0
M  V30 29 H -0.2328 -1.8876 1.3782 0
M  V30 30 H 2.6517 -2.3333 2.9725 0
M  V30 31 H 2.0127 -2.1989 0.5496 0
M  V30 32 H 2.1295 -0.5191 -0.0158 0
M  V30 33 H -1.3049 -2.9337 -0.2053 0
M  V30 34 H -3.1696 -3.2592 -3.42 0
M  V30 35 H -2.001 0.0402 -4.6853 0
M  V30 36 H -2.7824 -1.5007 -4.6456 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 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 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 12 32
M  V30 34 1 15 33
M  V30 35 1 20 34
M  V30 36 1 21 35
M  V30 37 1 21 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>
DB04603

>  <SMILES>
NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

>  <SYNONYMS>


$$$$
DB04604
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 I 3.26 2.5258 2.1996 0
M  V30 2 C 2.282 1.2894 0.8677 0
M  V30 3 C 2.8591 0.4263 -0.098 0
M  V30 4 C 0.9124 1.1895 0.7931 0
M  V30 5 C 4.1435 0.0613 -0.5338 0
M  V30 6 C 1.7909 -0.1856 -0.7477 0
M  V30 7 N 0.6208 0.2798 -0.196 0
M  V30 8 N 4.2639 -0.8399 -1.5293 0
M  V30 9 N 5.3111 0.5625 -0.0115 0
M  V30 10 N 1.8708 -1.0821 -1.7451 0
M  V30 11 C -0.7072 -0.1565 -0.6039 0 CFG=2
M  V30 12 C 3.1436 -1.3541 -2.0678 0
M  V30 13 O -1.6186 0.9688 -0.5178 0
M  V30 14 C -1.2791 -1.2598 0.2914 0 CFG=2
M  V30 15 C -2.8547 0.5034 0.0619 0 CFG=1
M  V30 16 O -0.9289 -2.5827 -0.1036 0
M  V30 17 C -2.7706 -1.0213 0.1312 0 CFG=1
M  V30 18 C -3.0293 1.1495 1.4375 0
M  V30 19 O -3.1735 -1.6086 -1.1215 0
M  V30 20 O -4.2851 0.7953 2.0006 0
M  V30 21 H 0.1274 1.6865 1.3471 0
M  V30 22 H 6.1725 0.2183 -0.4073 0
M  V30 23 H 5.3052 1.2367 0.736 0
M  V30 24 H -0.6567 -0.4609 -1.6556 0
M  V30 25 H 3.2896 -2.0783 -2.8633 0
M  V30 26 H -0.9788 -1.1202 1.3362 0
M  V30 27 H -3.6738 0.8148 -0.5961 0
M  V30 28 H -1.4745 -2.7741 -0.8945 0
M  V30 29 H -3.3689 -1.4868 0.9194 0
M  V30 30 H -2.2412 0.8305 2.1274 0
M  V30 31 H -2.9581 2.241 1.3679 0
M  V30 32 H -4.1408 -1.505 -1.187 0
M  V30 33 H -4.9263 1.4815 1.7414 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 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 11 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 7
M  V30 21 1 10 12
M  V30 22 1 15 17
M  V30 23 1 4 21
M  V30 24 1 9 22
M  V30 25 1 9 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 17 29
M  V30 32 1 18 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=(4 11 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04604

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

>  <SYNONYMS>


$$$$
DB04605
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.9471 1.105 -2.6063 0
M  V30 2 C 1.5629 1.0202 -1.406 0
M  V30 3 C -0.3102 0.6297 -2.6622 0
M  V30 4 C 0.9886 0.4868 -0.2489 0
M  V30 5 C -0.9799 0.0817 -1.5779 0
M  V30 6 C -0.3372 0.001 -0.3255 0
M  V30 7 C 1.7005 0.4242 0.9592 0
M  V30 8 C -0.9398 -0.5333 0.8467 0
M  V30 9 C 1.1135 -0.1259 2.0931 0
M  V30 10 N -2.2266 -1.066 0.8524 0
M  V30 11 C -0.192 -0.6073 2.0315 0
M  V30 12 H 2.5784 1.4083 -1.4 0
M  V30 13 H -0.7889 0.6999 -3.6348 0
M  V30 14 H -1.9905 -0.2786 -1.7234 0
M  V30 15 H 2.721 0.7959 1.0199 0
M  V30 16 H 1.6713 -0.1844 3.0238 0
M  V30 17 H -2.8528 -0.9153 0.0769 0
M  V30 18 H -2.6339 -1.376 1.7243 0
M  V30 19 H -0.6309 -1.0418 2.9262 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 2 3 5
M  V30 5 1 4 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 8 11
M  V30 11 1 5 6
M  V30 12 2 9 11
M  V30 13 1 2 12
M  V30 14 1 3 13
M  V30 15 1 5 14
M  V30 16 1 7 15
M  V30 17 1 9 16
M  V30 18 1 10 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04605

>  <SMILES>
NC1=CC=CC2=C1C=CN=C2

>  <SYNONYMS>


$$$$
DB04607
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 2.239 -3.6506 -4.0661 0
M  V30 2 C 3.342 -3.4282 -2.7563 0
M  V30 3 C 3.9299 -2.1895 -2.476 0
M  V30 4 C 3.6255 -4.5321 -1.947 0
M  V30 5 C 4.8066 -2.0606 -1.3928 0
M  V30 6 C 3.6567 -1.0345 -3.3415 0
M  V30 7 C 4.4971 -4.403 -0.865 0
M  V30 8 Cl 5.5491 -0.5569 -0.9809 0
M  V30 9 C 5.0859 -3.1687 -0.5878 0
M  V30 10 O 4.3896 -0.8438 -4.3066 0
M  V30 11 C 2.4996 -0.1347 -3.0207 0
M  V30 12 C 1.6946 -0.3126 -1.9526 0
M  V30 13 C 2.22 1.0002 -3.9078 0
M  V30 14 N 0.6428 0.5758 -1.7349 0
M  V30 15 C 1.1979 1.8495 -3.6871 0
M  V30 16 C 0.3538 1.6549 -2.5607 0
M  V30 17 C -0.291 0.5864 -0.7309 0
M  V30 18 N -0.6972 2.3194 -2.13 0
M  V30 19 C -1.085 1.676 -0.9892 0
M  V30 20 N -2.171 2.122 -0.3368 0
M  V30 21 C -2.7061 1.8461 0.935 0
M  V30 22 C -4.0801 2.0553 1.1449 0
M  V30 23 C -1.9514 1.3152 1.9887 0
M  V30 24 C -4.6813 1.7582 2.3719 0
M  V30 25 C -2.5401 1.0164 3.2225 0
M  V30 26 C -3.9027 1.2485 3.4104 0
M  V30 27 S -4.6586 0.8384 4.9548 0
M  V30 28 O -6.0719 0.622 4.7509 0
M  V30 29 O -3.8236 -0.1084 5.6567 0
M  V30 30 N -4.529 2.2828 5.7998 0
M  V30 31 H 3.1725 -5.4994 -2.1567 0
M  V30 32 H 4.7198 -5.2653 -0.2394 0
M  V30 33 H 5.766 -3.078 0.257 0
M  V30 34 H 1.7947 -1.1076 -1.2264 0
M  V30 35 H 2.8714 1.1418 -4.7676 0
M  V30 36 H 0.9988 2.6844 -4.3494 0
M  V30 37 H -0.3158 -0.1733 0.0341 0
M  V30 38 H -2.6883 2.8402 -0.8349 0
M  V30 39 H -4.7014 2.4402 0.3388 0
M  V30 40 H -0.8827 1.1595 1.8787 0
M  V30 41 H -5.7487 1.9213 2.5026 0
M  V30 42 H -1.9284 0.6106 4.025 0
M  V30 43 H -3.9409 2.152 6.6231 0
M  V30 44 H -5.4589 2.6461 6.0104 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 2 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 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 7 9
M  V30 31 1 15 16
M  V30 32 1 18 19
M  V30 33 1 25 26
M  V30 34 1 4 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 20 38
M  V30 42 1 22 39
M  V30 43 1 23 40
M  V30 44 1 24 41
M  V30 45 1 25 42
M  V30 46 1 30 43
M  V30 47 1 30 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04607

>  <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1

>  <SYNONYMS>


$$$$
DB04608
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.6439 -0.8898 0.647 0
M  V30 2 C 2.5224 -1.2516 0.3563 0
M  V30 3 N 2.1383 -2.5278 0.0898 0
M  V30 4 C 1.3191 -0.4151 0.2254 0
M  V30 5 C 0.8161 -2.6266 -0.2047 0
M  V30 6 C 1.142 0.9541 0.3782 0
M  V30 7 C 0.2739 -1.2732 -0.1248 0
M  V30 8 O 0.2155 -3.6453 -0.4788 0
M  V30 9 C 2.2194 1.881 0.7429 0
M  V30 10 C -0.1607 1.4542 0.1629 0
M  V30 11 C -1.0264 -0.8076 -0.3421 0
M  V30 12 C 2.6638 2.8548 -0.1667 0
M  V30 13 C 2.8105 1.8418 2.0151 0
M  V30 14 C -1.2062 0.5722 -0.1872 0
M  V30 15 C -2.2977 -1.3655 -0.6984 0
M  V30 16 C 3.6715 3.7571 0.1829 0
M  V30 17 C 3.8189 2.7434 2.365 0
M  V30 18 N -2.5316 0.8384 -0.4354 0
M  V30 19 C -3.2138 -0.312 -0.7477 0
M  V30 20 C -2.7677 -2.666 -0.9855 0
M  V30 21 C 4.2482 3.7008 1.4492 0
M  V30 22 C -4.5666 -0.4888 -1.0668 0
M  V30 23 C -4.1151 -2.8498 -1.3046 0
M  V30 24 C -5.0026 -1.7852 -1.3461 0
M  V30 25 O -4.6041 -4.093 -1.5879 0
M  V30 26 H 2.7686 -3.313 0.108 0
M  V30 27 H -0.3613 2.5186 0.2757 0
M  V30 28 H 2.2315 2.9113 -1.1635 0
M  V30 29 H 2.4957 1.099 2.7448 0
M  V30 30 H 4.0097 4.499 -0.5354 0
M  V30 31 H 4.2735 2.6911 3.3508 0
M  V30 32 H -2.9517 1.7562 -0.3951 0
M  V30 33 H -2.0899 -3.511 -0.9581 0
M  V30 34 H 5.037 4.3975 1.7203 0
M  V30 35 H -5.2596 0.3457 -1.0985 0
M  V30 36 H -6.0448 -1.9636 -1.598 0
M  V30 37 H -3.8728 -4.7301 -1.5199 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 6 9
M  V30 9 1 6 10
M  V30 10 2 7 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 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 1 5 7
M  V30 26 1 11 14
M  V30 27 1 17 21
M  V30 28 1 18 19
M  V30 29 1 23 24
M  V30 30 1 3 26
M  V30 31 1 10 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 16 30
M  V30 35 1 17 31
M  V30 36 1 18 32
M  V30 37 1 20 33
M  V30 38 1 21 34
M  V30 39 1 22 35
M  V30 40 1 24 36
M  V30 41 1 25 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04608

>  <SMILES>
OC1=CC2=C(NC3=CC(=C4C(=O)NC(=O)C4=C23)C2=CC=CC=C2)C=C1

>  <SYNONYMS>


$$$$
DB04609
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 3.1417 7.747 0
M  V30 2 C -0.8193 3.6714 6.351 0
M  V30 3 C -1.2179 3.8498 8.722 0
M  V30 4 N -1.9367 4.3312 6.555 0
M  V30 5 N -0.3733 3.4314 5.0774 0
M  V30 6 C -2.1662 4.4374 7.9135 0
M  V30 7 C 0.7781 2.7775 4.711 0
M  V30 8 O 1.6577 2.3375 5.4396 0
M  V30 9 C 0.9551 2.6284 3.24 0
M  V30 10 C -0.1234 2.3108 2.4013 0
M  V30 11 C 2.2376 2.7763 2.7031 0
M  V30 12 C 0.0746 2.1477 1.0207 0
M  V30 13 C 2.4357 2.6483 1.3299 0
M  V30 14 C 1.3586 2.3501 0.494 0
M  V30 15 C -1.0838 1.8185 0.1084 0
M  V30 16 N -0.8933 0.6258 -0.7275 0
M  V30 17 C -1.152 0.7925 -2.0879 0
M  V30 18 C -0.8378 -0.7552 -0.144 0 CFG=1
M  V30 19 O -1.7735 1.7561 -2.5297 0
M  V30 20 N -0.6678 -0.2144 -2.9149 0
M  V30 21 C 0.5437 -1.4535 -0.3294 0 CFG=2
M  V30 22 C -1.3274 -0.8508 1.3274 0
M  V30 23 C 0.7649 -0.6003 -2.7362 0 CFG=1
M  V30 24 C -1.3484 -0.4223 -4.1946 0
M  V30 25 O 1.6222 -0.6726 0.193 0
M  V30 26 C 0.8687 -1.8156 -1.7915 0 CFG=2
M  V30 27 C -1.6365 -2.2572 1.7923 0
M  V30 28 C 1.53 -0.8399 -4.0641 0
M  V30 29 C -2.7573 -0.9072 -3.98 0
M  V30 30 O 0.0251 -2.8802 -2.254 0
M  V30 31 C -2.7372 -2.9533 1.2729 0
M  V30 32 C -0.8315 -2.8811 2.7556 0
M  V30 33 C 3.0351 -0.8017 -3.9181 0
M  V30 34 C -3.7147 -0.9403 -5.1461 0
M  V30 35 C -3.9304 0.0394 -4.0285 0
M  V30 36 C -3.0179 -4.2522 1.6987 0
M  V30 37 C -1.1147 -4.1803 3.1794 0
M  V30 38 C 3.6986 0.4172 -3.7196 0
M  V30 39 C 3.7871 -1.9826 -3.9774 0
M  V30 40 C -2.2059 -4.8659 2.65 0
M  V30 41 C 5.0865 0.4525 -3.5784 0
M  V30 42 C 5.1749 -1.9448 -3.8353 0
M  V30 43 C 5.824 -0.728 -3.6355 0
M  V30 44 H -1.1822 3.803 9.8006 0
M  V30 45 H -0.9715 3.8419 4.3754 0
M  V30 46 H -3.049 4.9584 8.264 0
M  V30 47 H -1.1151 2.1554 2.8207 0
M  V30 48 H 3.0822 2.9983 3.3529 0
M  V30 49 H 3.4309 2.7712 0.9089 0
M  V30 50 H 1.5316 2.245 -0.5761 0
M  V30 51 H -1.2357 2.7077 -0.5159 0
M  V30 52 H -2.0186 1.6996 0.6663 0
M  V30 53 H -1.5629 -1.3329 -0.7329 0
M  V30 54 H 0.5445 -2.3981 0.2252 0
M  V30 55 H -0.5939 -0.4055 2.0058 0
M  V30 56 H -2.2528 -0.2768 1.4577 0
M  V30 57 H 1.2542 0.2513 -2.2444 0
M  V30 58 H -0.8423 -1.2064 -4.7617 0
M  V30 59 H -1.3145 0.5074 -4.7735 0
M  V30 60 H 1.4209 -0.4345 1.1136 0
M  V30 61 H 1.8928 -2.2031 -1.8034 0
M  V30 62 H 1.2329 -1.7959 -4.513 0
M  V30 63 H 1.2624 -0.0656 -4.7955 0
M  V30 64 H -2.8092 -1.7421 -3.2913 0
M  V30 65 H -0.8201 -2.4702 -2.5083 0
M  V30 66 H -3.3886 -2.4889 0.5357 0
M  V30 67 H 0.025 -2.3649 3.1838 0
M  V30 68 H -3.3895 -0.5472 -6.1028 0
M  V30 69 H -4.3965 -1.78 -5.2216 0
M  V30 70 H -3.7418 1.0895 -4.226 0
M  V30 71 H -4.7502 -0.1357 -3.3416 0
M  V30 72 H -3.8718 -4.7861 1.2896 0
M  V30 73 H -0.483 -4.6581 3.924 0
M  V30 74 H 3.1383 1.3487 -3.675 0
M  V30 75 H 3.2967 -2.9422 -4.1277 0
M  V30 76 H -2.4247 -5.8777 2.981 0
M  V30 77 H 5.5926 1.4017 -3.4235 0
M  V30 78 H 5.7495 -2.8663 -3.8783 0
M  V30 79 H 6.9045 -0.7003 -3.5238 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 2 7 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 12 15
M  V30 15 1 15 16
M  V30 16 1 16 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 18 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 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 2 41 43
M  V30 43 1 4 6
M  V30 44 1 13 14
M  V30 45 1 23 26
M  V30 46 1 34 35
M  V30 47 1 37 40
M  V30 48 1 42 43
M  V30 49 1 3 44
M  V30 50 1 5 45
M  V30 51 1 6 46
M  V30 52 1 10 47
M  V30 53 1 11 48
M  V30 54 1 13 49
M  V30 55 1 14 50
M  V30 56 1 15 51
M  V30 57 1 15 52
M  V30 58 1 18 53
M  V30 59 1 21 54
M  V30 60 1 22 55
M  V30 61 1 22 56
M  V30 62 1 23 57
M  V30 63 1 24 58
M  V30 64 1 24 59
M  V30 65 1 25 60
M  V30 66 1 26 61
M  V30 67 1 28 62
M  V30 68 1 28 63
M  V30 69 1 29 64
M  V30 70 1 30 65
M  V30 71 1 31 66
M  V30 72 1 32 67
M  V30 73 1 34 68
M  V30 74 1 34 69
M  V30 75 1 35 70
M  V30 76 1 35 71
M  V30 77 1 36 72
M  V30 78 1 37 73
M  V30 79 1 38 74
M  V30 80 1 39 75
M  V30 81 1 40 76
M  V30 82 1 41 77
M  V30 83 1 42 78
M  V30 84 1 43 79
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 18 21 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04609

>  <SMILES>
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04610
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 2.8514 -2.9307 2.8514 0
M  V30 2 C 2.4113 -3.0393 1.7082 0
M  V30 3 N 2.289 -4.2738 1.0955 0
M  V30 4 C 1.9855 -1.789 0.9389 0
M  V30 5 C 1.8167 -4.3208 -0.1033 0
M  V30 6 N 2.1018 -0.553 1.5562 0
M  V30 7 C 1.5049 -1.9763 -0.3139 0
M  V30 8 N 1.4261 -3.2419 -0.8188 0
M  V30 9 N 1.6784 -5.4999 -0.7405 0
M  V30 10 C 1.7615 0.5028 0.8689 0
M  V30 11 N 1.1011 -0.8937 -1.063 0
M  V30 12 C 1.221 0.487 -0.5849 0 CFG=1
M  V30 13 C 1.8737 1.8439 1.5915 0
M  V30 14 C -0.1574 1.1702 -0.6821 0
M  V30 15 C 2.2328 1.1925 -1.5002 0
M  V30 16 O 3.0356 1.877 2.4026 0
M  V30 17 C -1.2454 0.5024 0.172 0
M  V30 18 C -2.5405 1.2744 0.0994 0
M  V30 19 C -2.838 2.254 1.0564 0
M  V30 20 C -3.4488 1.0421 -0.942 0
M  V30 21 C -4.0259 2.9824 0.9759 0
M  V30 22 C -4.6359 1.7719 -1.0204 0
M  V30 23 C -4.9241 2.7415 -0.0618 0
M  V30 24 H 1.0601 -3.3471 -1.7485 0
M  V30 25 H 1.961 -6.3323 -0.2367 0
M  V30 26 H 1.3267 -5.6049 -1.6773 0
M  V30 27 H 0.7842 -1.0557 -2.0099 0
M  V30 28 H 0.993 1.9751 2.2275 0
M  V30 29 H 1.9254 2.6752 0.8873 0
M  V30 30 H -0.0693 2.2253 -0.391 0
M  V30 31 H -0.4862 1.1755 -1.7309 0
M  V30 32 H 3.2324 0.7544 -1.3936 0
M  V30 33 H 1.9453 1.1012 -2.5542 0
M  V30 34 H 2.3175 2.2601 -1.2736 0
M  V30 35 H 3.0885 0.9922 2.8221 0
M  V30 36 H -1.4252 -0.5263 -0.1626 0
M  V30 37 H -0.9317 0.4299 1.22 0
M  V30 38 H -2.1498 2.4544 1.8745 0
M  V30 39 H -3.2386 0.2887 -1.6973 0
M  V30 40 H -4.2518 3.7372 1.7249 0
M  V30 41 H -5.3376 1.5832 -1.8287 0
M  V30 42 H -5.8497 3.308 -0.122 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 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 14 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 7 8
M  V30 24 1 11 12
M  V30 25 1 22 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 9 26
M  V30 29 1 11 27
M  V30 30 1 13 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 14 31
M  V30 34 1 15 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 17 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 23 42
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>
DB04610

>  <SMILES>
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2

>  <SYNONYMS>


$$$$
DB04612
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4753 2.9341 -2.9341 0
M  V30 2 C 0.0959 2.1261 -2.0871 0
M  V30 3 N -0.1845 0.8201 -2.4075 0
M  V30 4 C -0.297 2.5499 -0.6464 0 CFG=1
M  V30 5 C 0.0243 0.2634 -3.7327 0 CFG=1
M  V30 6 N -0.0772 1.5422 0.406 0
M  V30 7 C 0.5237 3.7573 -0.1729 0
M  V30 8 C 0.5265 -1.1685 -3.6346 0
M  V30 9 C -1.2793 0.4027 -4.5348 0
M  V30 10 C -0.9426 0.4953 0.6146 0
M  V30 11 C 1.0139 1.948 1.2853 0
M  V30 12 C 1.7004 3.1113 0.5649 0 CFG=1
M  V30 13 C -0.0282 -2.2033 -4.4116 0
M  V30 14 C 1.6198 -1.4608 -2.7987 0
M  V30 15 C -1.2668 -0.4803 -5.7736 0
M  V30 16 O -1.8732 0.2888 -0.1739 0
M  V30 17 C -0.7337 -0.4246 1.8463 0 CFG=1
M  V30 18 O 2.6292 2.645 -0.4176 0
M  V30 19 C 0.4664 -3.5107 -4.2802 0
M  V30 20 C -1.1693 -1.9469 -5.364 0
M  V30 21 C 2.1134 -2.7602 -2.6881 0
M  V30 22 N -2.0547 -0.4989 2.4745 0
M  V30 23 C -0.1558 -1.8322 1.4976 0
M  V30 24 C 3.8301 2.1427 -0.0071 0
M  V30 25 C 1.5299 -3.787 -3.4219 0
M  V30 26 C -2.4116 0.3422 3.5057 0
M  V30 27 C -0.1372 -2.7111 2.768 0
M  V30 28 C -0.9639 -2.5704 0.4135 0
M  V30 29 C 1.2988 -1.6928 1.0097 0
M  V30 30 C 4.3558 2.2088 1.2831 0
M  V30 31 C 4.5661 1.5137 -1.0149 0
M  V30 32 O -1.6016 1.095 4.0484 0
M  V30 33 C -3.882 0.2091 3.9812 0 CFG=1
M  V30 34 C 5.6011 1.6361 1.5618 0
M  V30 35 C 5.8082 0.9418 -0.7377 0
M  V30 36 N -4.1159 1.1586 5.0907 0
M  V30 37 C -4.8607 0.5225 2.8528 0
M  V30 38 C 6.3252 1.0015 0.5537 0
M  V30 39 C -4.9691 0.5915 6.1236 0
M  V30 40 H -0.7084 0.2647 -1.7379 0
M  V30 41 H -1.365 2.7986 -0.6824 0
M  V30 42 H 0.8045 0.8413 -4.2459 0
M  V30 43 H -0.0713 4.3464 0.5364 0
M  V30 44 H 0.8467 4.4154 -0.9847 0
M  V30 45 H -2.1421 0.1299 -3.911 0
M  V30 46 H -1.4281 1.4514 -4.8203 0
M  V30 47 H 1.6697 1.0979 1.4775 0
M  V30 48 H 0.5678 2.2843 2.228 0
M  V30 49 H 2.1715 3.8345 1.2385 0
M  V30 50 H 2.0935 -0.6645 -2.2267 0
M  V30 51 H -2.1801 -0.3217 -6.3578 0
M  V30 52 H -0.4198 -0.2074 -6.4155 0
M  V30 53 H -0.0579 0.0556 2.5591 0
M  V30 54 H 0.0285 -4.3214 -4.8586 0
M  V30 55 H -1.0455 -2.5547 -6.2682 0
M  V30 56 H -2.1018 -2.2598 -4.8779 0
M  V30 57 H 2.9536 -2.9672 -2.0308 0
M  V30 58 H -2.7773 -0.9934 1.9666 0
M  V30 59 H 1.9095 -4.8015 -3.3362 0
M  V30 60 H 0.3521 -3.6732 2.5764 0
M  V30 61 H -1.15 -2.9277 3.125 0
M  V30 62 H 0.4082 -2.2185 3.5809 0
M  V30 63 H -0.5704 -3.5814 0.2537 0
M  V30 64 H -0.914 -2.0568 -0.5516 0
M  V30 65 H -2.0176 -2.6733 0.6919 0
M  V30 66 H 1.9366 -1.2545 1.7854 0
M  V30 67 H 1.7253 -2.668 0.7485 0
M  V30 68 H 1.364 -1.0564 0.1232 0
M  V30 69 H 3.8326 2.7019 2.0945 0
M  V30 70 H 4.1657 1.4702 -2.0257 0
M  V30 71 H -4.0043 -0.8295 4.3144 0
M  V30 72 H 6.0095 1.6906 2.5681 0
M  V30 73 H 6.3704 0.4558 -1.5306 0
M  V30 74 H -3.2045 1.4001 5.4954 0
M  V30 75 H -4.7798 -0.2062 2.04 0
M  V30 76 H -4.6686 1.5124 2.4226 0
M  V30 77 H -5.8977 0.4977 3.2053 0
M  V30 78 H 7.2942 0.5607 0.773 0
M  V30 79 H -5.1303 1.3343 6.9111 0
M  V30 80 H -5.9507 0.317 5.7246 0
M  V30 81 H -4.5102 -0.2898 6.5835 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 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 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 22 26
M  V30 26 1 23 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 2 26 32
M  V30 32 1 26 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 11 12
M  V30 40 1 15 20
M  V30 41 1 21 25
M  V30 42 1 35 38
M  V30 43 1 3 40
M  V30 44 1 4 41
M  V30 45 1 5 42
M  V30 46 1 7 43
M  V30 47 1 7 44
M  V30 48 1 9 45
M  V30 49 1 9 46
M  V30 50 1 11 47
M  V30 51 1 11 48
M  V30 52 1 12 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 15 52
M  V30 56 1 17 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 22 58
M  V30 62 1 25 59
M  V30 63 1 27 60
M  V30 64 1 27 61
M  V30 65 1 27 62
M  V30 66 1 28 63
M  V30 67 1 28 64
M  V30 68 1 28 65
M  V30 69 1 29 66
M  V30 70 1 29 67
M  V30 71 1 29 68
M  V30 72 1 30 69
M  V30 73 1 31 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 78 1 37 75
M  V30 79 1 37 76
M  V30 80 1 37 77
M  V30 81 1 38 78
M  V30 82 1 39 79
M  V30 83 1 39 80
M  V30 84 1 39 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 5 12 17 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04612

>  <SMILES>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C

>  <SYNONYMS>


$$$$
DB04614
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.8163 6.0299 -3.8051 0
M  V30 2 C -8.2473 4.9725 -4.0485 0
M  V30 3 N -7.7126 4.6816 -5.2784 0
M  V30 4 C -8.1042 3.9185 -3.0187 0
M  V30 5 C -7.0605 3.5081 -5.5903 0
M  V30 6 C -7.47 2.7789 -3.3256 0
M  V30 7 C -6.9046 2.5525 -4.65 0
M  V30 8 C -6.5779 3.3611 -7.0069 0
M  V30 9 C -6.1902 1.233 -4.9214 0 CFG=2
M  V30 10 C -6.2508 1.9132 -7.3667 0
M  V30 11 N -5.2809 0.8942 -3.8132 0
M  V30 12 C -5.4277 1.2539 -6.2649 0
M  V30 13 C -4.8371 -0.4972 -3.828 0
M  V30 14 C -4.0385 -0.8421 -2.5653 0
M  V30 15 C -2.7072 -0.092 -2.4584 0
M  V30 16 C -1.9073 -0.5564 -1.2391 0
M  V30 17 C -0.5797 0.1946 -1.1257 0
M  V30 18 C 0.2202 -0.2709 0.0918 0
M  V30 19 C 1.5467 0.482 0.2074 0
M  V30 20 C 2.3468 0.0139 1.4243 0
M  V30 21 C 3.6736 0.7698 1.5416 0
M  V30 22 C 4.4809 0.3517 2.7719 0
M  V30 23 N 4.9473 -1.0224 2.6243 0
M  V30 24 C 5.5461 -1.5985 3.7603 0
M  V30 25 C 6.9474 -1.4964 3.9745 0
M  V30 26 C 4.742 -2.2534 4.7127 0
M  V30 27 C 7.4698 -2.0766 5.1472 0
M  V30 28 C 7.8403 -0.8474 3.0849 0
M  V30 29 C 5.3753 -2.8072 5.8273 0
M  V30 30 C 3.2629 -2.4584 4.4805 0
M  V30 31 N 6.7074 -2.7086 6.0489 0
M  V30 32 C 8.835 -1.9945 5.3898 0
M  V30 33 C 9.2075 -0.7779 3.3495 0
M  V30 34 C 4.6007 -3.5245 6.9028 0
M  V30 35 C 2.4949 -2.9203 5.7184 0
M  V30 36 C 9.7071 -1.3545 4.5072 0
M  V30 37 C 3.246 -4.0361 6.4282 0
M  V30 38 H -7.827 5.4038 -5.9783 0
M  V30 39 H -8.5284 4.1163 -2.0442 0
M  V30 40 H -7.3617 1.9977 -2.5787 0
M  V30 41 H -5.6849 3.9845 -7.14 0
M  V30 42 H -7.3366 3.7309 -7.7072 0
M  V30 43 H -6.979 0.4697 -4.9805 0
M  V30 44 H -7.1791 1.3481 -7.5195 0
M  V30 45 H -5.7008 1.8853 -8.3141 0
M  V30 46 H -4.4781 1.5212 -3.8383 0
M  V30 47 H -5.1783 0.2319 -6.5732 0
M  V30 48 H -4.4775 1.7952 -6.1602 0
M  V30 49 H -5.7079 -1.1622 -3.8671 0
M  V30 50 H -4.2195 -0.704 -4.7087 0
M  V30 51 H -3.8414 -1.9215 -2.5718 0
M  V30 52 H -4.6485 -0.641 -1.6754 0
M  V30 53 H -2.8864 0.9861 -2.3791 0
M  V30 54 H -2.1183 -0.2582 -3.3684 0
M  V30 55 H -1.7143 -1.6334 -1.3145 0
M  V30 56 H -2.4988 -0.3965 -0.3294 0
M  V30 57 H -0.7724 1.2716 -1.0486 0
M  V30 58 H 0.011 0.0361 -2.036 0
M  V30 59 H 0.4144 -1.3475 0.0138 0
M  V30 60 H -0.3712 -0.1142 1.0021 0
M  V30 61 H 1.3522 1.5585 0.287 0
M  V30 62 H 2.1381 0.3264 -0.7029 0
M  V30 63 H 2.535 -1.0629 1.3417 0
M  V30 64 H 1.7547 0.1702 2.3342 0
M  V30 65 H 4.2693 0.6131 0.6339 0
M  V30 66 H 3.4687 1.8453 1.6093 0
M  V30 67 H 3.8683 0.472 3.6731 0
M  V30 68 H 5.3433 1.0214 2.8718 0
M  V30 69 H 5.4099 -1.2413 1.7476 0
M  V30 70 H 7.4688 -0.3845 2.175 0
M  V30 71 H 3.1484 -3.2111 3.6901 0
M  V30 72 H 2.7933 -1.5353 4.1276 0
M  V30 73 H 9.2312 -2.445 6.2972 0
M  V30 74 H 9.8748 -0.2752 2.6547 0
M  V30 75 H 5.1909 -4.3669 7.282 0
M  V30 76 H 4.4573 -2.8255 7.7363 0
M  V30 77 H 1.4955 -3.2613 5.4259 0
M  V30 78 H 2.3568 -2.0759 6.406 0
M  V30 79 H 10.7695 -1.3103 4.7304 0
M  V30 80 H 2.6663 -4.3979 7.2847 0
M  V30 81 H 3.3806 -4.8848 5.7459 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 8 10
M  V30 10 1 9 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 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 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 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 27 32
M  V30 32 1 28 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 1 6 7
M  V30 38 1 10 12
M  V30 39 2 29 31
M  V30 40 2 33 36
M  V30 41 1 35 37
M  V30 42 1 3 38
M  V30 43 1 4 39
M  V30 44 1 6 40
M  V30 45 1 8 41
M  V30 46 1 8 42
M  V30 47 1 9 43
M  V30 48 1 10 44
M  V30 49 1 10 45
M  V30 50 1 11 46
M  V30 51 1 12 47
M  V30 52 1 12 48
M  V30 53 1 13 49
M  V30 54 1 13 50
M  V30 55 1 14 51
M  V30 56 1 14 52
M  V30 57 1 15 53
M  V30 58 1 15 54
M  V30 59 1 16 55
M  V30 60 1 16 56
M  V30 61 1 17 57
M  V30 62 1 17 58
M  V30 63 1 18 59
M  V30 64 1 18 60
M  V30 65 1 19 61
M  V30 66 1 19 62
M  V30 67 1 20 63
M  V30 68 1 20 64
M  V30 69 1 21 65
M  V30 70 1 21 66
M  V30 71 1 22 67
M  V30 72 1 22 68
M  V30 73 1 23 69
M  V30 74 1 28 70
M  V30 75 1 30 71
M  V30 76 1 30 72
M  V30 77 1 32 73
M  V30 78 1 33 74
M  V30 79 1 34 75
M  V30 80 1 34 76
M  V30 81 1 35 77
M  V30 82 1 35 78
M  V30 83 1 36 79
M  V30 84 1 37 80
M  V30 85 1 37 81
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>
DB04614

>  <SMILES>
O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04615
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2182 -2.2975 -11.0497 0
M  V30 2 C -2.7942 -1.8132 -10.0826 0
M  V30 3 N -3.2413 -0.5161 -10.056 0
M  V30 4 C -3.0578 -2.6099 -8.8631 0
M  V30 5 C -3.8871 0.0672 -8.987 0
M  V30 6 C -3.686 -2.0396 -7.826 0
M  V30 7 C -4.1093 -0.6451 -7.8626 0
M  V30 8 C -4.3351 1.4916 -9.1656 0
M  V30 9 C -4.812 -0.0646 -6.6401 0 CFG=1
M  V30 10 C -5.3757 1.9124 -8.1296 0
M  V30 11 N -4.1094 -0.4472 -5.4033 0
M  V30 12 C -4.9573 1.4707 -6.7311 0
M  V30 13 C -4.9013 -0.237 -4.1941 0
M  V30 14 C -4.1966 -0.8097 -2.9586 0
M  V30 15 C -2.8943 -0.085 -2.6053 0
M  V30 16 C -2.2932 -0.6291 -1.3074 0
M  V30 17 C -0.9904 0.0899 -0.9533 0
M  V30 18 C -0.3894 -0.4542 0.3434 0
M  V30 19 C 0.9133 0.2647 0.6975 0
M  V30 20 C 1.5145 -0.2798 1.9949 0
M  V30 21 C 2.8181 0.443 2.3477 0
M  V30 22 C 3.4919 -0.1211 3.5997 0
M  V30 23 N 2.7283 0.2303 4.7923 0
M  V30 24 C 3.3647 -0.0172 6.024 0
M  V30 25 C 3.2158 -1.2682 6.6814 0
M  V30 26 C 4.1865 0.9749 6.5914 0
M  V30 27 C 3.9059 -1.4498 7.8959 0
M  V30 28 C 2.4222 -2.3339 6.1872 0
M  V30 29 C 4.8059 0.6871 7.8092 0
M  V30 30 C 4.2993 2.3473 5.9691 0
M  V30 31 N 4.6815 -0.5037 8.4413 0
M  V30 32 C 3.7847 -2.6608 8.5651 0
M  V30 33 C 2.3155 -3.5407 6.877 0
M  V30 34 C 5.7108 1.6808 8.4911 0
M  V30 35 C 5.4453 3.1903 6.527 0
M  V30 36 C 2.9997 -3.7046 8.0717 0
M  V30 37 C 5.4703 3.1185 8.0461 0
M  V30 38 H -3.0672 0.0158 -10.8992 0
M  V30 39 H -2.7278 -3.6393 -8.8623 0
M  V30 40 H -3.8872 -2.6156 -6.9274 0
M  V30 41 H -4.7628 1.6331 -10.1655 0
M  V30 42 H -3.4583 2.1471 -9.094 0
M  V30 43 H -5.8172 -0.5093 -6.6304 0
M  V30 44 H -6.3491 1.4707 -8.378 0
M  V30 45 H -5.5029 3.0005 -8.1574 0
M  V30 46 H -3.2331 0.0693 -5.3456 0
M  V30 47 H -4.0101 1.9634 -6.4724 0
M  V30 48 H -5.7047 1.8226 -6.0103 0
M  V30 49 H -5.0971 0.8284 -4.0317 0
M  V30 50 H -5.869 -0.7428 -4.2937 0
M  V30 51 H -3.9961 -1.8781 -3.1092 0
M  V30 52 H -4.8874 -0.7381 -2.1091 0
M  V30 53 H -3.0895 0.9886 -2.4972 0
M  V30 54 H -2.1647 -0.2031 -3.4144 0
M  V30 55 H -2.1026 -1.7039 -1.4136 0
M  V30 56 H -3.0134 -0.5074 -0.4892 0
M  V30 57 H -1.1813 1.1647 -0.8471 0
M  V30 58 H -0.2699 -0.0312 -1.7712 0
M  V30 59 H -0.1986 -1.5289 0.2373 0
M  V30 60 H -1.1099 -0.3329 1.1615 0
M  V30 61 H 0.7225 1.3395 0.8043 0
M  V30 62 H 1.6334 0.1435 -0.1207 0
M  V30 63 H 1.7082 -1.3537 1.8865 0
M  V30 64 H 0.7865 -0.1627 2.8056 0
M  V30 65 H 3.5157 0.3435 1.507 0
M  V30 66 H 2.6239 1.5147 2.4789 0
M  V30 67 H 4.5048 0.2944 3.6602 0
M  V30 68 H 3.5917 -1.2096 3.5165 0
M  V30 69 H 1.7423 -0.0089 4.7803 0
M  V30 70 H 1.8821 -2.2277 5.2505 0
M  V30 71 H 3.3526 2.8741 6.1455 0
M  V30 72 H 4.4382 2.2743 4.8858 0
M  V30 73 H 4.3202 -2.7942 9.5025 0
M  V30 74 H 1.7024 -4.3456 6.4809 0
M  V30 75 H 5.5794 1.6135 9.5774 0
M  V30 76 H 6.7473 1.3975 8.2699 0
M  V30 77 H 5.3323 4.2294 6.1981 0
M  V30 78 H 6.4011 2.8293 6.1266 0
M  V30 79 H 2.9288 -4.6379 8.6234 0
M  V30 80 H 6.2602 3.7656 8.4432 0
M  V30 81 H 4.518 3.4843 8.4501 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 8 10
M  V30 10 1 9 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 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 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 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 27 32
M  V30 32 1 28 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 1 6 7
M  V30 38 1 10 12
M  V30 39 2 29 31
M  V30 40 2 33 36
M  V30 41 1 35 37
M  V30 42 1 3 38
M  V30 43 1 4 39
M  V30 44 1 6 40
M  V30 45 1 8 41
M  V30 46 1 8 42
M  V30 47 1 9 43
M  V30 48 1 10 44
M  V30 49 1 10 45
M  V30 50 1 11 46
M  V30 51 1 12 47
M  V30 52 1 12 48
M  V30 53 1 13 49
M  V30 54 1 13 50
M  V30 55 1 14 51
M  V30 56 1 14 52
M  V30 57 1 15 53
M  V30 58 1 15 54
M  V30 59 1 16 55
M  V30 60 1 16 56
M  V30 61 1 17 57
M  V30 62 1 17 58
M  V30 63 1 18 59
M  V30 64 1 18 60
M  V30 65 1 19 61
M  V30 66 1 19 62
M  V30 67 1 20 63
M  V30 68 1 20 64
M  V30 69 1 21 65
M  V30 70 1 21 66
M  V30 71 1 22 67
M  V30 72 1 22 68
M  V30 73 1 23 69
M  V30 74 1 28 70
M  V30 75 1 30 71
M  V30 76 1 30 72
M  V30 77 1 32 73
M  V30 78 1 33 74
M  V30 79 1 34 75
M  V30 80 1 34 76
M  V30 81 1 35 77
M  V30 82 1 35 78
M  V30 83 1 36 79
M  V30 84 1 37 80
M  V30 85 1 37 81
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>
DB04615

>  <SMILES>
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04616
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -5.3199 0.2377 -4.6835 0
M  V30 2 C -6.0404 -0.5206 -3.847 0
M  V30 3 C -4.0087 0.4442 -4.4176 0
M  V30 4 C -5.4957 -1.1203 -2.6944 0
M  V30 5 C -7.3826 -0.7227 -4.1419 0
M  V30 6 C -3.3651 -0.0835 -3.2968 0
M  V30 7 C -3.2962 1.3505 -5.3885 0
M  V30 8 C -4.1203 -0.8891 -2.4231 0
M  V30 9 C -6.3407 -1.9186 -1.883 0
M  V30 10 C -8.2089 -1.5059 -3.3338 0
M  V30 11 C -1.8994 0.1821 -3.0466 0
M  V30 12 C -1.777 1.263 -5.2999 0
M  V30 13 N -3.4918 -1.4955 -1.3194 0
M  V30 14 C -7.6853 -2.108 -2.2001 0
M  V30 15 C -1.3383 1.3568 -3.8463 0
M  V30 16 C -2.8366 -2.7727 -1.5735 0
M  V30 17 C -1.9871 -3.1788 -0.3682 0
M  V30 18 C -0.784 -2.2539 -0.1611 0
M  V30 19 C 0.0768 -2.7165 1.0157 0
M  V30 20 C 1.2788 -1.7918 1.221 0
M  V30 21 C 2.1335 -2.2486 2.405 0
M  V30 22 C 3.4128 -1.4271 2.5841 0
M  V30 23 C 3.1523 0.0355 2.9512 0
M  V30 24 N 4.4134 0.7022 3.2282 0
M  V30 25 C 4.5255 2.0267 3.6444 0
M  V30 26 C 5.7925 2.5923 3.9786 0
M  V30 27 C 3.3944 2.8332 3.7929 0
M  V30 28 C 5.8225 3.9443 4.4022 0
M  V30 29 C 7.0246 1.8901 3.9195 0
M  V30 30 C 3.5416 4.1395 4.2171 0
M  V30 31 N 4.7244 4.7037 4.5151 0
M  V30 32 C 7.0394 4.5296 4.7258 0
M  V30 33 C 8.2345 2.5011 4.2522 0
M  V30 34 C 8.2421 3.8269 4.6545 0
M  V30 35 H -7.7969 -0.2552 -5.0324 0
M  V30 36 H -3.6121 1.1135 -6.4111 0
M  V30 37 H -3.6137 2.3798 -5.1795 0
M  V30 38 H -5.9497 -2.4043 -0.9936 0
M  V30 39 H -9.2543 -1.6418 -3.5967 0
M  V30 40 H -1.3367 -0.721 -3.3111 0
M  V30 41 H -1.7275 0.3852 -1.9832 0
M  V30 42 H -1.3252 2.0708 -5.886 0
M  V30 43 H -1.4286 0.3163 -5.7313 0
M  V30 44 H -4.0088 -1.4283 -0.4485 0
M  V30 45 H -8.3165 -2.723 -1.5643 0
M  V30 46 H -0.2447 1.3593 -3.779 0
M  V30 47 H -1.689 2.3033 -3.4156 0
M  V30 48 H -3.5976 -3.5429 -1.7464 0
M  V30 49 H -2.2056 -2.7305 -2.4684 0
M  V30 50 H -1.6296 -4.2037 -0.5244 0
M  V30 51 H -2.6052 -3.1887 0.538 0
M  V30 52 H -1.1275 -1.2293 0.0234 0
M  V30 53 H -0.1765 -2.2322 -1.0739 0
M  V30 54 H 0.4267 -3.74 0.8351 0
M  V30 55 H -0.5303 -2.738 1.9289 0
M  V30 56 H 0.9194 -0.7705 1.3896 0
M  V30 57 H 1.8894 -1.7764 0.3104 0
M  V30 58 H 2.4191 -3.2975 2.2576 0
M  V30 59 H 1.5401 -2.21 3.3267 0
M  V30 60 H 4.0133 -1.8947 3.3752 0
M  V30 61 H 4.0164 -1.4782 1.6692 0
M  V30 62 H 2.6449 0.5429 2.1239 0
M  V30 63 H 2.5061 0.0744 3.8359 0
M  V30 64 H 5.2586 0.2104 2.9733 0
M  V30 65 H 2.3976 2.4711 3.5753 0
M  V30 66 H 7.0574 0.8479 3.6189 0
M  V30 67 H 2.6783 4.7886 4.3315 0
M  V30 68 H 7.0495 5.5688 5.0476 0
M  V30 69 H 9.1631 1.9395 4.1983 0
M  V30 70 H 9.1749 4.3179 4.9175 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 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 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 19 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 1 25 26
M  V30 26 2 25 27
M  V30 27 1 26 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 1 32 34
M  V30 34 2 6 8
M  V30 35 2 10 14
M  V30 36 1 12 15
M  V30 37 2 30 31
M  V30 38 2 33 34
M  V30 39 1 5 35
M  V30 40 1 7 36
M  V30 41 1 7 37
M  V30 42 1 9 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 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 16 49
M  V30 54 1 17 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 20 56
M  V30 61 1 20 57
M  V30 62 1 21 58
M  V30 63 1 21 59
M  V30 64 1 22 60
M  V30 65 1 22 61
M  V30 66 1 23 62
M  V30 67 1 23 63
M  V30 68 1 24 64
M  V30 69 1 27 65
M  V30 70 1 29 66
M  V30 71 1 30 67
M  V30 72 1 32 68
M  V30 73 1 33 69
M  V30 74 1 34 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04616

>  <SMILES>
C(CCCCNC1=C2CCCCC2=NC2=CC=CC=C12)CCCNC1=CC=NC2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04617
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 N 5.2464 -0.3126 2.2682 0 CHG=1
M  V30 2 C 5.3331 0.0136 0.968 0
M  V30 3 C 4.1428 -0.8196 2.842 0
M  V30 4 C 4.214 -0.1817 0.129 0
M  V30 5 C 6.5312 0.5442 0.4638 0
M  V30 6 C 3.0031 -1.0564 2.0614 0
M  V30 7 C 4.2276 -1.1731 4.2995 0
M  V30 8 C 3.031 -0.7278 0.6916 0
M  V30 9 C 4.3485 0.1855 -1.2288 0
M  V30 10 C 6.6334 0.8925 -0.8814 0
M  V30 11 C 1.7584 -1.6426 2.6988 0
M  V30 12 C 2.862 -1.4037 4.9379 0
M  V30 13 N 1.8955 -0.9349 -0.0946 0
M  V30 14 C 5.543 0.7144 -1.7254 0
M  V30 15 C 2.0159 -2.308 4.0516 0
M  V30 16 C 0.8596 0.0942 -0.1142 0
M  V30 17 C -0.3791 -0.452 -0.8275 0
M  V30 18 C -1.5069 0.5814 -0.8858 0
M  V30 19 C -2.7365 0.0214 -1.6071 0
M  V30 20 C -3.8708 1.0479 -1.677 0
M  V30 21 C -5.0935 0.4786 -2.4029 0
M  V30 22 C -6.2324 1.499 -2.4811 0
M  V30 23 C -7.4398 0.9188 -3.2067 0
M  V30 24 N -8.5167 1.9366 -3.262 0 CHG=1
M  V30 25 H 6.0706 -0.1708 2.8505 0
M  V30 26 H 7.3983 0.6951 1.1027 0
M  V30 27 H 4.8304 -2.085 4.3892 0
M  V30 28 H 4.7523 -0.3787 4.8425 0
M  V30 29 H 3.5173 0.0652 -1.9216 0
M  V30 30 H 7.5619 1.3036 -1.276 0
M  V30 31 H 1.0327 -0.8324 2.8392 0
M  V30 32 H 1.3066 -2.3886 2.0347 0
M  V30 33 H 2.3482 -0.4448 5.0824 0
M  V30 34 H 2.9886 -1.8538 5.9288 0
M  V30 35 H 2.0425 -1.4273 -0.9733 0
M  V30 36 H 5.6204 0.9871 -2.7775 0
M  V30 37 H 2.531 -3.2658 3.9045 0
M  V30 38 H 1.0601 -2.529 4.5399 0
M  V30 39 H 0.5903 0.3976 0.9033 0
M  V30 40 H 1.2326 0.9817 -0.6387 0
M  V30 41 H -0.7312 -1.3533 -0.3096 0
M  V30 42 H -0.1103 -0.7598 -1.8461 0
M  V30 43 H -1.1542 1.4807 -1.4051 0
M  V30 44 H -1.7831 0.882 0.1321 0
M  V30 45 H -3.0884 -0.8773 -1.0859 0
M  V30 46 H -2.4569 -0.2835 -2.6229 0
M  V30 47 H -3.5204 1.9472 -2.198 0
M  V30 48 H -4.1546 1.3514 -0.6619 0
M  V30 49 H -5.4433 -0.4203 -1.8808 0
M  V30 50 H -4.8072 0.1722 -3.4165 0
M  V30 51 H -5.8832 2.3992 -3.0022 0
M  V30 52 H -6.5202 1.806 -1.4678 0
M  V30 53 H -7.2046 0.6497 -4.2407 0
M  V30 54 H -7.8514 0.0498 -2.6848 0
M  V30 55 H -9.3466 1.5701 -3.7483 0
M  V30 56 H -8.8209 2.2254 -2.3225 0
M  V30 57 H -8.2201 2.7823 -3.7674 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 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 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 19 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 2 6 8
M  V30 25 2 10 14
M  V30 26 1 12 15
M  V30 27 1 1 25
M  V30 28 1 5 26
M  V30 29 1 7 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 14 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 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 53 1 22 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04617

>  <SMILES>
[NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04619
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 1.7265 -1.0984 1.8836 0
M  V30 2 C 1.4354 -0.1767 1.1234 0
M  V30 3 C 0.1931 -0.2538 0.2977 0
M  V30 4 C 2.3146 1.0409 1.0066 0
M  V30 5 C -0.6168 -1.3919 0.4153 0
M  V30 6 C -0.1838 0.7678 -0.5829 0
M  V30 7 C -1.7874 -1.5073 -0.3369 0
M  V30 8 C -1.3566 0.6485 -1.3344 0
M  V30 9 C -2.1563 -0.487 -1.2111 0
M  V30 10 H 2.6929 1.1388 -0.0141 0
M  V30 11 H 1.7645 1.9361 1.308 0
M  V30 12 H 3.1731 0.9296 1.6766 0
M  V30 13 H -0.3388 -2.1956 1.0952 0
M  V30 14 H 0.4143 1.6658 -0.7042 0
M  V30 15 H -2.4093 -2.3938 -0.2389 0
M  V30 16 H -1.6475 1.443 -2.0177 0
M  V30 17 H -3.068 -0.5771 -1.7969 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 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 8 9
M  V30 10 1 4 10
M  V30 11 1 4 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 8 16
M  V30 17 1 9 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04619

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

>  <SYNONYMS>
1-phenylethanone; Acetylbenzene; Benzoyl methide; Methyl phenyl ketone; Phenyl methyl ketone

$$$$
DB04620
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 1.0204 1.1774 -2.5132 0
M  V30 2 C -0.0387 0.916 -1.8464 0
M  V30 3 O -1.2462 1.1583 -2.0432 0 CHG=-1
M  V30 4 C 0.3654 0.1182 -0.5584 0
M  V30 5 N 1.8322 -0.2615 -0.6905 0 CHG=1
M  V30 6 C -0.4736 -1.1307 -0.2747 0
M  V30 7 C 0.1964 1.0402 0.6572 0
M  V30 8 C -1.0514 -0.931 1.1244 0
M  V30 9 C -1.106 0.5764 1.2968 0
M  V30 10 H 2.1232 0.4156 -1.4445 0
M  V30 11 H 2.4201 -0.1172 0.1276 0
M  V30 12 H 1.9593 -1.1722 -1.135 0
M  V30 13 H 0.099 -2.0635 -0.317 0
M  V30 14 H -1.2923 -1.2302 -0.9968 0
M  V30 15 H 1.0112 0.9133 1.3809 0
M  V30 16 H 0.1491 2.1036 0.399 0
M  V30 17 H -0.3784 -1.3698 1.8709 0
M  V30 18 H -2.0333 -1.3996 1.2378 0
M  V30 19 H -1.9674 0.9923 0.7614 0
M  V30 20 H -1.1802 0.8723 2.3473 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 1 7 9
M  V30 9 1 8 9
M  V30 10 1 5 10
M  V30 11 1 5 11
M  V30 12 1 5 12
M  V30 13 1 6 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 9 19
M  V30 20 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04620

>  <SMILES>
NC1(CCCC1)C(O)=O

>  <SYNONYMS>
1-amino-1-cyclopentanecarboxylic acid; 1-aminocyclopentane-1-carboxylic acid; 1-aminocyclopentanecarboxylic acid; Cyclo-leucine; Cycloleucin

$$$$
DB04622
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 0.0 -1.8592 -1.0067 0
M  V30 2 C 1.1062 -1.4259 -0.6961 0
M  V30 3 N 1.3584 -0.7846 0.4922 0
M  V30 4 C 2.2928 -1.5033 -1.6166 0
M  V30 5 C 0.3555 -0.6255 1.5337 0
M  V30 6 C -0.2369 0.7861 1.5944 0
M  V30 7 C -1.1875 1.1634 0.5053 0
M  V30 8 N -1.618 0.3378 -0.5062 0
M  V30 9 C -1.8424 2.356 0.2685 0
M  V30 10 C -2.4778 1.0521 -1.2908 0
M  V30 11 N -2.6368 2.2755 -0.8439 0
M  V30 12 H 2.2835 -0.4094 0.661 0
M  V30 13 H 2.3287 -0.6008 -2.2325 0
M  V30 14 H 2.1965 -2.3816 -2.2606 0
M  V30 15 H 3.2234 -1.5903 -1.0487 0
M  V30 16 H 0.8735 -0.8314 2.4771 0
M  V30 17 H -0.4284 -1.382 1.4192 0
M  V30 18 H -0.774 0.8854 2.5466 0
M  V30 19 H 0.5788 1.52 1.6145 0
M  V30 20 H -1.3244 -0.6198 -0.6801 0
M  V30 21 H -1.7823 3.2705 0.8449 0
M  V30 22 H -2.948 0.6271 -2.1672 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 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 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 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04622

>  <SMILES>
CC(=O)NCCC1=CNC=N1

>  <SYNONYMS>
4-(2-acetamidoethyl)imidazole; 4-(2-acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; α-N-acetylhistamine

$$$$
DB04623
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 2.8015 6.5731 4.1645 0
M  V30 2 C 2.6133 5.4306 4.5417 0
M  V30 3 O 1.6927 4.5766 4.0081 0
M  V30 4 N 3.2909 4.815 5.5509 0
M  V30 5 C 1.6329 3.3917 4.8306 0 CFG=2
M  V30 6 C 2.9321 3.4467 5.641 0 CFG=1
M  V30 7 C 1.6455 2.053 4.0476 0 CFG=2
M  V30 8 C 3.8463 2.5525 4.856 0
M  V30 9 C 3.1279 1.7801 3.9316 0
M  V30 10 C 0.8752 1.9806 2.7799 0
M  V30 11 C 5.2235 2.4288 4.9772 0
M  V30 12 C 3.7816 0.8561 3.1276 0
M  V30 13 C 0.2965 0.6925 2.2861 0
M  V30 14 C 0.4551 2.8804 1.8788 0
M  V30 15 C 5.8848 1.5156 4.1552 0
M  V30 16 C 5.1684 0.734 3.2382 0
M  V30 17 O 0.4664 -0.3866 2.842 0
M  V30 18 C -0.5056 0.9223 0.9904 0 CFG=2
M  V30 19 N -0.2948 2.3687 0.8557 0
M  V30 20 C -2.0013 0.5806 1.1626 0
M  V30 21 C 0.1572 0.2274 -0.2166 0
M  V30 22 C -2.6955 1.2213 2.3495 0
M  V30 23 C 0.2308 -1.3094 -0.1366 0 CFG=2
M  V30 24 C -2.7639 0.5478 3.578 0
M  V30 25 C -3.2634 2.498 2.2454 0
M  V30 26 O 1.3452 -1.6935 0.678 0
M  V30 27 C 0.3916 -1.982 -1.535 0 CFG=1
M  V30 28 C -3.3838 1.1413 4.6786 0
M  V30 29 C -3.8817 3.0905 3.3476 0
M  V30 30 N -0.7089 -1.6821 -2.4556 0
M  V30 31 C 1.7585 -1.6384 -2.1816 0
M  V30 32 C -3.9418 2.4126 4.5635 0
M  V30 33 C -2.0223 -1.9084 -2.1964 0
M  V30 34 C 2.006 -2.356 -3.493 0
M  V30 35 O -2.4927 -2.2394 -1.1208 0
M  V30 36 O -2.7301 -1.6966 -3.3298 0
M  V30 37 C 2.1699 -3.7476 -3.5238 0
M  V30 38 C 2.0717 -1.6377 -4.6955 0
M  V30 39 C -4.1382 -1.961 -3.2074 0
M  V30 40 C 2.3801 -4.4087 -4.7347 0
M  V30 41 C 2.2825 -2.3011 -5.9052 0
M  V30 42 C -4.8009 -1.7905 -4.5745 0
M  V30 43 C 2.434 -3.6861 -5.9248 0
M  V30 44 O -4.685 -2.9501 -5.4065 0
M  V30 45 C -3.3661 -3.1805 -5.8956 0
M  V30 46 C -3.4366 -4.2586 -6.96 0
M  V30 47 H 4.0577 5.2757 6.0185 0
M  V30 48 H 0.7366 3.4832 5.4558 0
M  V30 49 H 2.8217 3.1111 6.6758 0
M  V30 50 H 1.2527 1.2905 4.7364 0
M  V30 51 H 5.7821 3.0266 5.6905 0
M  V30 52 H 3.24 0.2264 2.4274 0
M  V30 53 H 0.6423 3.9477 1.8871 0
M  V30 54 H 6.9641 1.4039 4.2277 0
M  V30 55 H 5.6967 0.0192 2.6112 0
M  V30 56 H -0.7223 2.949 0.1449 0
M  V30 57 H -2.5474 0.8649 0.2526 0
M  V30 58 H -2.1374 -0.5027 1.257 0
M  V30 59 H -0.3938 0.5353 -1.1138 0
M  V30 60 H 1.1788 0.6165 -0.3308 0
M  V30 61 H -0.658 -1.722 0.3435 0
M  V30 62 H -2.3322 -0.4456 3.687 0
M  V30 63 H -3.2213 3.0438 1.3062 0
M  V30 64 H 1.0895 -1.5562 1.6166 0
M  V30 65 H 0.3562 -3.0673 -1.369 0
M  V30 66 H -3.4332 0.609 5.6249 0
M  V30 67 H -4.3164 4.0827 3.2571 0
M  V30 68 H -0.4991 -1.5081 -3.4299 0
M  V30 69 H 2.5825 -1.8925 -1.5035 0
M  V30 70 H 1.8238 -0.5563 -2.3511 0
M  V30 71 H -4.4261 2.8742 5.42 0
M  V30 72 H 2.1375 -4.3265 -2.603 0
M  V30 73 H 1.9634 -0.5553 -4.6997 0
M  V30 74 H -4.562 -1.2326 -2.507 0
M  V30 75 H -4.2923 -2.9804 -2.8357 0
M  V30 76 H 2.5057 -5.4883 -4.748 0
M  V30 77 H 2.3346 -1.7368 -6.8327 0
M  V30 78 H -5.875 -1.6397 -4.4241 0
M  V30 79 H -4.4101 -0.9169 -5.1085 0
M  V30 80 H 2.6017 -4.2021 -6.8665 0
M  V30 81 H -2.7218 -3.5235 -5.0808 0
M  V30 82 H -2.954 -2.2617 -6.3266 0
M  V30 83 H -2.4431 -4.4741 -7.3629 0
M  V30 84 H -3.8588 -5.181 -6.5476 0
M  V30 85 H -4.0913 -3.9474 -7.7808 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 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 12 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 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 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 42 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 5 6
M  V30 47 2 8 9
M  V30 48 1 15 16
M  V30 49 1 18 19
M  V30 50 1 29 32
M  V30 51 1 41 43
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 11 51
M  V30 57 1 12 52
M  V30 58 1 14 53
M  V30 59 1 15 54
M  V30 60 1 16 55
M  V30 61 1 19 56
M  V30 62 1 20 57
M  V30 63 1 20 58
M  V30 64 1 21 59
M  V30 65 1 21 60
M  V30 66 1 23 61
M  V30 67 1 24 62
M  V30 68 1 25 63
M  V30 69 1 26 64
M  V30 70 1 27 65
M  V30 71 1 28 66
M  V30 72 1 29 67
M  V30 73 1 30 68
M  V30 74 1 31 69
M  V30 75 1 31 70
M  V30 76 1 32 71
M  V30 77 1 37 72
M  V30 78 1 38 73
M  V30 79 1 39 74
M  V30 80 1 39 75
M  V30 81 1 40 76
M  V30 82 1 41 77
M  V30 83 1 42 78
M  V30 84 1 42 79
M  V30 85 1 43 80
M  V30 86 1 45 81
M  V30 87 1 45 82
M  V30 88 1 46 83
M  V30 89 1 46 84
M  V30 90 1 46 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 6 7 18 23 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04623

>  <SMILES>
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O

>  <SYNONYMS>


$$$$
DB04624
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.72 -3.5241 1.6007 0
M  V30 2 C 1.6717 -2.7533 1.515 0
M  V30 3 C 1.5135 -1.571 0.6373 0
M  V30 4 C 2.9459 -2.9701 2.2487 0
M  V30 5 C 0.3097 -1.3312 -0.0531 0
M  V30 6 C 2.5614 -0.6773 0.4875 0
M  V30 7 C 3.1428 -4.063 3.1094 0
M  V30 8 C 3.9904 -2.0582 2.0793 0
M  V30 9 O -0.7585 -2.1939 0.068 0
M  V30 10 C 0.1324 -0.2052 -0.8968 0
M  V30 11 C 3.8387 -0.8917 1.1895 0
M  V30 12 C 2.4161 0.4423 -0.3402 0
M  V30 13 O 2.1537 -4.9825 3.3139 0
M  V30 14 C 4.3573 -4.237 3.7815 0
M  V30 15 C 5.2093 -2.2329 2.7534 0
M  V30 16 C 1.2168 0.6975 -1.0385 0
M  V30 17 C -1.2358 -0.032 -1.559 0 CFG=2
M  V30 18 O 4.769 -0.1084 1.0351 0
M  V30 19 C 5.3907 -3.3211 3.6026 0
M  V30 20 C 1.1931 1.9366 -1.9197 0
M  V30 21 O -1.1728 0.7803 -2.7279 0
M  V30 22 C -2.2774 0.5212 -0.5667 0
M  V30 23 C 0.265 3.0338 -1.4481 0
M  V30 24 C -3.5639 1.0207 -1.2306 0 CFG=1
M  V30 25 O -0.1464 3.1814 -0.3038 0
M  V30 26 O 0.0069 3.8932 -2.4788 0
M  V30 27 O -4.0503 0.0303 -2.1361 0
M  V30 28 C -4.6366 1.3623 -0.1903 0
M  V30 29 C -0.8681 4.9663 -2.1336 0
M  V30 30 C -5.8959 1.9345 -0.8273 0
M  V30 31 H -0.4948 -2.9311 0.6682 0
M  V30 32 H 3.2559 1.1315 -0.4412 0
M  V30 33 H 2.4505 -5.6727 3.9281 0
M  V30 34 H 4.5138 -5.0809 4.4485 0
M  V30 35 H 6.0209 -1.519 2.6176 0
M  V30 36 H -1.5621 -1.0159 -1.9198 0
M  V30 37 H 6.3365 -3.4529 4.1235 0
M  V30 38 H 2.1941 2.3861 -1.9588 0
M  V30 39 H 0.966 1.6462 -2.9502 0
M  V30 40 H -2.0111 0.6144 -3.203 0
M  V30 41 H -2.5219 -0.2651 0.1586 0
M  V30 42 H -1.8529 1.3458 0.0163 0
M  V30 43 H -3.3436 1.9178 -1.8209 0
M  V30 44 H -4.3689 -0.7221 -1.605 0
M  V30 45 H -4.9159 0.4612 0.369 0
M  V30 46 H -4.2389 2.0878 0.5287 0
M  V30 47 H -1.0382 5.5673 -3.0311 0
M  V30 48 H -1.8328 4.5805 -1.7883 0
M  V30 49 H -0.4093 5.604 -1.3715 0
M  V30 50 H -6.6264 2.1913 -0.0535 0
M  V30 51 H -6.3633 1.2129 -1.5045 0
M  V30 52 H -5.6693 2.843 -1.3944 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 2 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 22 24
M  V30 24 2 23 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 8 11
M  V30 31 1 12 16
M  V30 32 1 15 19
M  V30 33 1 9 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 17 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 22 41
M  V30 44 1 22 42
M  V30 45 1 24 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 48 1 28 46
M  V30 49 1 29 47
M  V30 50 1 29 48
M  V30 51 1 29 49
M  V30 52 1 30 50
M  V30 53 1 30 51
M  V30 54 1 30 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04624

>  <SMILES>
[H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O

>  <SYNONYMS>


$$$$
DB04626
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7961 -2.2304 -1.1147 0
M  V30 2 C 2.1399 -2.426 -0.6597 0 CFG=2
M  V30 3 C 0.2318 -1.0096 -0.6133 0 CFG=2
M  V30 4 O 2.1856 -2.5507 0.7625 0
M  V30 5 C 3.062 -1.2437 -1.0937 0 CFG=2
M  V30 6 C -1.221 -0.9034 -1.0887 0 CFG=2
M  V30 7 C 1.0224 0.2057 -1.1029 0 CFG=2
M  V30 8 C 1.7327 -3.8258 1.243 0 CFG=1
M  V30 9 N 4.4399 -1.3631 -0.5843 0
M  V30 10 C 2.4717 0.095 -0.6337 0
M  V30 11 O -1.2773 -1.0635 -2.5195 0
M  V30 12 C -1.8416 0.4559 -0.6905 0 CFG=2
M  V30 13 O 0.4432 1.402 -0.588 0
M  V30 14 C 2.8905 -4.8523 1.2708 0 CFG=2
M  V30 15 C 1.1289 -3.5933 2.6513 0 CFG=1
M  V30 16 N -3.1814 0.6412 -1.318 0
M  V30 17 C -0.8775 1.6166 -1.1007 0 CFG=2
M  V30 18 O 2.3913 -6.1867 1.4034 0
M  V30 19 C 3.9467 -4.5579 2.3596 0 CFG=1
M  V30 20 N 0.3798 -4.7734 3.1274 0
M  V30 21 C 2.2261 -3.1917 3.6539 0
M  V30 22 C -4.2227 -0.1051 -0.6254 0
M  V30 23 O -1.3723 2.8311 -0.5267 0
M  V30 24 O 4.7835 -3.4641 1.9536 0
M  V30 25 C 3.3572 -4.2284 3.7554 0 CFG=1
M  V30 26 C -0.8514 3.9819 -1.1922 0 CFG=1
M  V30 27 N 2.866 -5.427 4.4657 0
M  V30 28 O -1.4454 4.1735 -2.4748 0
M  V30 29 C -1.0879 5.2064 -0.2965 0 CFG=2
M  V30 30 C -2.8747 4.3618 -2.4108 0 CFG=1
M  V30 31 O -0.5559 5.0009 1.0257 0
M  V30 32 C -2.5858 5.5119 -0.1797 0 CFG=2
M  V30 33 C -3.2361 5.6224 -1.5802 0 CFG=2
M  V30 34 C -3.3582 4.4273 -3.8663 0
M  V30 35 O -2.7339 6.7374 0.5583 0
M  V30 36 N -4.6913 5.84 -1.4619 0
M  V30 37 O -2.7468 5.5135 -4.5597 0
M  V30 38 H 2.5157 -3.3423 -1.1289 0
M  V30 39 H 0.2136 -1.0324 0.4846 0
M  V30 40 H 3.1014 -1.2296 -2.1903 0
M  V30 41 H -1.8004 -1.733 -0.6675 0
M  V30 42 H 1.0315 0.2501 -2.2007 0
M  V30 43 H 0.9283 -4.1957 0.5922 0
M  V30 44 H 4.8607 -2.2175 -0.9443 0
M  V30 45 H 4.3854 -1.5077 0.4322 0
M  V30 46 H 2.5156 0.1939 0.4595 0
M  V30 47 H 3.053 0.9365 -1.032 0
M  V30 48 H -0.8006 -1.8979 -2.7029 0
M  V30 49 H -1.9426 0.496 0.4028 0
M  V30 50 H 3.4054 -4.8221 0.3042 0
M  V30 51 H 0.4201 -2.7579 2.5818 0
M  V30 52 H -3.1054 0.2855 -2.2778 0
M  V30 53 H -0.8369 1.701 -2.1955 0
M  V30 54 H 1.6588 -6.1496 2.0539 0
M  V30 55 H 4.6083 -5.4276 2.4653 0
M  V30 56 H 1.0056 -5.3016 3.759 0
M  V30 57 H -0.357 -4.4521 3.7589 0
M  V30 58 H 1.783 -3.016 4.6436 0
M  V30 59 H 2.6552 -2.2282 3.3488 0
M  V30 60 H -5.1851 0.0841 -1.1113 0
M  V30 61 H -4.3138 0.2182 0.4163 0
M  V30 62 H -4.0452 -1.184 -0.652 0
M  V30 63 H 5.4111 -3.8183 1.2988 0
M  V30 64 H 4.1549 -3.7923 4.3706 0
M  V30 65 H 0.2302 3.862 -1.3266 0
M  V30 66 H 3.6027 -6.137 4.4658 0
M  V30 67 H 2.7317 -5.187 5.4509 0
M  V30 68 H -0.577 6.0815 -0.7155 0
M  V30 69 H -3.3296 3.4748 -1.9537 0
M  V30 70 H -0.732 4.0619 1.2378 0
M  V30 71 H -3.0839 4.7343 0.4136 0
M  V30 72 H -2.8158 6.5137 -2.0636 0
M  V30 73 H -3.078 3.5108 -4.3969 0
M  V30 74 H -4.4438 4.5385 -3.9338 0
M  V30 75 H -2.1364 6.6561 1.3261 0
M  V30 76 H -5.0913 6.0456 -2.3755 0
M  V30 77 H -5.1533 5.0116 -1.0942 0
M  V30 78 H -1.788 5.4177 -4.4033 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 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 12 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 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 19 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 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 7 10
M  V30 38 1 13 17
M  V30 39 1 21 25
M  V30 40 1 32 33
M  V30 41 1 2 38
M  V30 42 1 3 39
M  V30 43 1 5 40
M  V30 44 1 6 41
M  V30 45 1 7 42
M  V30 46 1 8 43
M  V30 47 1 9 44
M  V30 48 1 9 45
M  V30 49 1 10 46
M  V30 50 1 10 47
M  V30 51 1 11 48
M  V30 52 1 12 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 16 52
M  V30 56 1 17 53
M  V30 57 1 18 54
M  V30 58 1 19 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 22 60
M  V30 64 1 22 61
M  V30 65 1 22 62
M  V30 66 1 24 63
M  V30 67 1 25 64
M  V30 68 1 26 65
M  V30 69 1 27 66
M  V30 70 1 27 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 34 74
M  V30 78 1 35 75
M  V30 79 1 36 76
M  V30 80 1 36 77
M  V30 81 1 37 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 2 3 5 6 7 8 12 14 15 17 19 25 26 29 30 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04626

>  <SMILES>
CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O

>  <SYNONYMS>
4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-α-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-α-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine; 4-O-(3α-amino-6α-((4-amino-4-deoxy-α-D-glucopyranosyl)oxy)-2,3,4,5aβ,6,7,8,8aα-octahydro-8β-hydroxy-7β-(methylamino)pyrano(3,2-b)pyran-2α-yl)-2-deoxy-D-streptamine; Apramicina; Apramycin; Apramycine; Apramycinum; Nebramycin II

$$$$
DB04627
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 O 4.6946 1.1316 0.5657 0
M  V30 2 C 3.5201 0.8048 0.7023 0
M  V30 3 N 2.4661 1.6932 0.5938 0
M  V30 4 C 3.2217 -0.6326 1.0079 0
M  V30 5 C 1.2864 1.2141 0.76 0
M  V30 6 C 1.9476 -1.0057 1.1686 0
M  V30 7 O 0.1746 2.0007 0.6706 0
M  V30 8 N 0.9548 -0.0786 1.0403 0
M  V30 9 C -0.9645 1.1281 0.7557 0 CFG=2
M  V30 10 C -0.4563 -0.2208 1.2487 0 CFG=1
M  V30 11 C -1.517 0.8095 -0.6202 0 CFG=2
M  V30 12 O -1.0236 -1.2554 0.4429 0
M  V30 13 O -2.5975 1.6708 -0.9601 0
M  V30 14 C -1.9789 -0.6318 -0.4436 0 CFG=2
M  V30 15 C -2.0318 -1.4167 -1.751 0
M  V30 16 O -0.7274 -1.5257 -2.3196 0
M  V30 17 H 4.0638 -1.3049 1.0903 0
M  V30 18 H 1.6447 -2.0216 1.3974 0
M  V30 19 H -1.7112 1.5691 1.4244 0
M  V30 20 H -0.6924 -0.3959 2.3038 0
M  V30 21 H -0.7458 0.9053 -1.3932 0
M  V30 22 H -2.2142 2.5518 -1.1342 0
M  V30 23 H -2.9656 -0.6674 0.0351 0
M  V30 24 H -2.3923 -2.4347 -1.5719 0
M  V30 25 H -2.6906 -0.9347 -2.4792 0
M  V30 26 H -0.1676 -1.9381 -1.635 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 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 14 15
M  V30 15 1 15 16
M  V30 16 1 6 8
M  V30 17 1 9 10
M  V30 18 1 12 14
M  V30 19 1 4 17
M  V30 20 1 6 18
M  V30 21 1 9 19
M  V30 22 1 10 20
M  V30 23 1 11 21
M  V30 24 1 13 22
M  V30 25 1 14 23
M  V30 26 1 15 24
M  V30 27 1 15 25
M  V30 28 1 16 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 10 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04627

>  <SMILES>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O

>  <SYNONYMS>
2,2'-Anhydrouridine; 2,2'-O-Cyclouridine; O2,2'-Cyclouridine

$$$$
DB04628
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8673 -0.2387 2.9471 0
M  V30 2 C 3.019 -1.252 2.2727 0
M  V30 3 N 2.2107 -1.5838 1.2137 0
M  V30 4 C 4.0896 -2.2665 2.5655 0
M  V30 5 C 1.085 -0.7305 0.8141 0 CFG=1
M  V30 6 C 0.6747 -0.9298 -0.6678 0 CFG=1
M  V30 7 C -0.1305 -0.9742 1.7178 0 CFG=2
M  V30 8 O -0.4175 -0.066 -1.0137 0
M  V30 9 O 1.815 -0.6085 -1.4758 0
M  V30 10 O -0.5301 -2.3584 1.6335 0
M  V30 11 C -1.3004 -0.0838 1.2782 0 CFG=1
M  V30 12 C -1.5904 -0.3267 -0.215 0 CFG=1
M  V30 13 C 1.7214 -1.0344 -2.8323 0 CFG=1
M  V30 14 O -2.4545 -0.4479 2.0438 0
M  V30 15 C -2.7081 0.5966 -0.7192 0
M  V30 16 C 0.9669 -0.0431 -3.7307 0 CFG=2
M  V30 17 C 3.1166 -1.0303 -3.4508 0 CFG=2
M  V30 18 C -2.7577 0.4885 3.084 0 CFG=2
M  V30 19 O -2.3325 1.9668 -0.5766 0
M  V30 20 O -0.4334 -0.3126 -3.7039 0
M  V30 21 C 1.5397 -0.2702 -5.1361 0 CFG=2
M  V30 22 C 2.8213 -1.0644 -4.9488 0 CFG=1
M  V30 23 C 3.9666 -2.1988 -2.9687 0
M  V30 24 O -1.6792 0.4965 4.0228 0
M  V30 25 C -4.0836 0.0571 3.7673 0 CFG=2
M  V30 26 N 1.9685 0.9962 -5.7518 0
M  V30 27 O 3.8 -0.3583 -5.6904 0
M  V30 28 O 5.2091 -2.2558 -3.6541 0
M  V30 29 C -1.8909 1.4405 5.0821 0 CFG=1
M  V30 30 N -5.2286 0.1407 2.8526 0
M  V30 31 C -4.3489 0.9261 5.0042 0 CFG=1
M  V30 32 C 3.2162 0.819 -6.0426 0
M  V30 33 C -3.1148 1.0133 5.9104 0 CFG=2
M  V30 34 C -0.6112 1.4889 5.9243 0
M  V30 35 C -5.6356 -0.9103 2.0713 0
M  V30 36 O -4.7264 2.2564 4.5921 0
M  V30 37 N 4.0489 1.7043 -6.669 0
M  V30 38 O -3.397 1.9581 6.9492 0
M  V30 39 O -0.3781 0.2305 6.5536 0
M  V30 40 O -5.1147 -2.02 2.0901 0
M  V30 41 C -6.7786 -0.5748 1.1526 0
M  V30 42 C 3.5176 2.9555 -7.1816 0
M  V30 43 C 5.3907 1.334 -7.0805 0
M  V30 44 H 2.2897 -2.5005 0.7932 0
M  V30 45 H 3.7009 -3.0043 3.2723 0
M  V30 46 H 4.9568 -1.7634 3.0019 0
M  V30 47 H 4.4079 -2.7751 1.6512 0
M  V30 48 H 1.4077 0.3117 0.9427 0
M  V30 49 H 0.3924 -1.9753 -0.8484 0
M  V30 50 H 0.1228 -0.7955 2.7675 0
M  V30 51 H -1.3941 -2.4032 2.0958 0
M  V30 52 H -1.0213 0.9671 1.4329 0
M  V30 53 H -1.9177 -1.3599 -0.3888 0
M  V30 54 H 1.2735 -2.036 -2.8834 0
M  V30 55 H -2.9013 0.4211 -1.7825 0
M  V30 56 H -3.6403 0.4375 -0.1697 0
M  V30 57 H 1.1114 0.9908 -3.394 0
M  V30 58 H 3.653 -0.1049 -3.1961 0
M  V30 59 H -2.8708 1.4847 2.6349 0
M  V30 60 H -1.5168 2.0809 -1.1007 0
M  V30 61 H -0.7153 -0.073 -2.7991 0
M  V30 62 H 0.8328 -0.7802 -5.7999 0
M  V30 63 H 2.7207 -2.0855 -5.3334 0
M  V30 64 H 3.4562 -3.154 -3.13 0
M  V30 65 H 4.173 -2.1109 -1.8968 0
M  V30 66 H -3.9776 -0.9868 4.0897 0
M  V30 67 H 5.5768 -1.3547 -3.688 0
M  V30 68 H -2.0356 2.4408 4.6537 0
M  V30 69 H -5.6677 1.0515 2.7621 0
M  V30 70 H -5.2044 0.5361 5.5686 0
M  V30 71 H -2.9564 0.0266 6.3625 0
M  V30 72 H 0.2586 1.7138 5.298 0
M  V30 73 H -0.6803 2.2515 6.7055 0
M  V30 74 H -4.724 2.7797 5.4221 0
M  V30 75 H -2.7745 1.7654 7.6773 0
M  V30 76 H -0.1689 -0.391 5.8292 0
M  V30 77 H -7.4339 0.178 1.5997 0
M  V30 78 H -7.3673 -1.476 0.9608 0
M  V30 79 H -6.3797 -0.1919 0.2096 0
M  V30 80 H 2.8125 3.4074 -6.4754 0
M  V30 81 H 4.3114 3.6909 -7.35 0
M  V30 82 H 3.0005 2.7851 -8.1313 0
M  V30 83 H 5.3497 0.593 -7.8855 0
M  V30 84 H 5.9539 0.912 -6.2413 0
M  V30 85 H 5.9589 2.1961 -7.4455 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 7 11
M  V30 11 1 8 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 15 19
M  V30 19 1 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 18 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 25 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 1 11 12
M  V30 44 1 21 22
M  V30 45 1 27 32
M  V30 46 1 31 33
M  V30 47 1 3 44
M  V30 48 1 4 45
M  V30 49 1 4 46
M  V30 50 1 4 47
M  V30 51 1 5 48
M  V30 52 1 6 49
M  V30 53 1 7 50
M  V30 54 1 10 51
M  V30 55 1 11 52
M  V30 56 1 12 53
M  V30 57 1 13 54
M  V30 58 1 15 55
M  V30 59 1 15 56
M  V30 60 1 16 57
M  V30 61 1 17 58
M  V30 62 1 18 59
M  V30 63 1 19 60
M  V30 64 1 20 61
M  V30 65 1 21 62
M  V30 66 1 22 63
M  V30 67 1 23 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 33 71
M  V30 75 1 34 72
M  V30 76 1 34 73
M  V30 77 1 36 74
M  V30 78 1 38 75
M  V30 79 1 39 76
M  V30 80 1 41 77
M  V30 81 1 41 78
M  V30 82 1 41 79
M  V30 83 1 42 80
M  V30 84 1 42 81
M  V30 85 1 42 82
M  V30 86 1 43 83
M  V30 87 1 43 84
M  V30 88 1 43 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 5 6 7 11 12 13 16 17 18 21 22 25 29 31 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04628

>  <SMILES>
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1

>  <SYNONYMS>


$$$$
DB04630
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 5.3416 2.749 2.4253 0
M  V30 2 C 4.4277 1.9684 2.1723 0
M  V30 3 C 3.0451 2.3061 2.5822 0
M  V30 4 C 4.6642 0.6266 1.5316 0
M  V30 5 C 2.003 1.5155 2.2688 0
M  V30 6 C 3.485 0.2539 0.6449 0
M  V30 7 C 2.114 0.2634 1.3861 0 CFG=2
M  V30 8 C 0.6361 1.8161 2.8334 0
M  V30 9 C 0.9689 0.3001 0.2944 0 CFG=1
M  V30 10 C 2.0455 -0.9622 2.3242 0
M  V30 11 C -0.4234 1.8684 1.7435 0
M  V30 12 C 0.9292 -0.9211 -0.6718 0 CFG=1
M  V30 13 C -0.4458 0.5857 0.8987 0 CFG=1
M  V30 14 O 0.7167 -2.1058 0.0823 0
M  V30 15 C -0.168 -0.783 -1.7563 0
M  V30 16 C -1.4475 0.7238 -0.2574 0 CFG=1
M  V30 17 C -1.5539 -0.5357 -1.1321 0 CFG=2
M  V30 18 C -2.8953 1.0726 0.0475 0
M  V30 19 C -2.0012 -1.7993 -0.3836 0
M  V30 20 C -2.673 -0.1277 -2.116 0 CFG=2
M  V30 21 C -3.6038 0.8003 -1.2857 0
M  V30 22 O -1.7771 -2.9287 -0.8195 0
M  V30 23 C -3.4386 -1.2901 -2.7497 0
M  V30 24 O -4.5341 -1.6659 -2.3256 0
M  V30 25 C -2.7757 -2.002 -3.9252 0
M  V30 26 O -3.7158 -2.7646 -4.6653 0
M  V30 27 H 2.9491 3.1924 3.2002 0
M  V30 28 H 4.8337 -0.1156 2.3179 0
M  V30 29 H 5.5701 0.6886 0.9186 0
M  V30 30 H 3.6778 -0.731 0.2029 0
M  V30 31 H 3.4542 0.967 -0.1908 0
M  V30 32 H 0.3725 1.0446 3.5672 0
M  V30 33 H 0.6313 2.7695 3.3762 0
M  V30 34 H 1.1953 1.1682 -0.3469 0
M  V30 35 H 1.032 -1.1422 2.6965 0
M  V30 36 H 2.388 -1.8755 1.8273 0
M  V30 37 H 2.6886 -0.8326 3.2035 0
M  V30 38 H -0.2397 2.7386 1.0993 0
M  V30 39 H -1.4015 2.0249 2.2137 0
M  V30 40 H 1.8915 -1.0287 -1.1821 0
M  V30 41 H -0.7466 -0.2473 1.5453 0
M  V30 42 H 0.4125 -2.8219 -0.5103 0
M  V30 43 H -0.1806 -1.6874 -2.375 0
M  V30 44 H 0.0962 0.0498 -2.4205 0
M  V30 45 H -1.0741 1.5452 -0.8932 0
M  V30 46 H -3.0199 2.1162 0.3536 0
M  V30 47 H -3.3079 0.4425 0.8423 0
M  V30 48 H -2.5936 -1.661 0.5354 0
M  V30 49 H -2.2608 0.4739 -2.9372 0
M  V30 50 H -4.6039 0.3951 -1.1048 0
M  V30 51 H -3.7415 1.7434 -1.8293 0
M  V30 52 H -2.3354 -1.2635 -4.5997 0
M  V30 53 H -1.998 -2.6724 -3.5539 0
M  V30 54 H -4.34 -3.1331 -4.0078 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 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 2 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 11 13
M  V30 28 1 16 17
M  V30 29 1 20 21
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 6 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 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04630

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

>  <SYNONYMS>
(+)-aldosterone; (11β)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al; 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al; 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al; Aldosterona; Aldosterone; Aldosteronum

$$$$
DB04631
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 Cl -1.7666 -2.1684 -4.9848 0
M  V30 2 C -2.1646 -2.8598 -3.3734 0 CFG=2
M  V30 3 C -2.2815 -1.7432 -2.2952 0 CFG=2
M  V30 4 C -1.2839 -4.08 -3.0661 0
M  V30 5 C -0.9968 -0.915 -2.0551 0
M  V30 6 C -2.8136 -2.3267 -0.9785 0
M  V30 7 Cl 0.4633 -3.764 -2.9829 0
M  V30 8 C -1.1799 0.3569 -1.1921 0 CFG=1
M  V30 9 C 0.1822 1.0171 -0.9714 0
M  V30 10 C -2.1135 1.377 -1.8396 0
M  V30 11 O 0.9827 1.145 -1.9062 0
M  V30 12 C 0.5884 1.4747 0.3922 0
M  V30 13 C -0.3881 1.8363 1.4649 0
M  V30 14 C 1.9079 1.5691 0.6777 0
M  V30 15 O -1.6019 1.8307 1.2894 0
M  V30 16 N 0.133 2.2007 2.6798 0
M  V30 17 O 2.921 1.3077 -0.2309 0
M  V30 18 C 2.3695 1.9603 2.0053 0
M  V30 19 C 1.4683 2.261 2.9567 0
M  V30 20 O 3.7272 2.1223 2.2012 0
M  V30 21 O 1.8102 2.7265 4.2029 0
M  V30 22 C 4.3754 0.8797 2.4607 0
M  V30 23 C 1.6109 1.7338 5.2062 0
M  V30 24 H -3.1791 -3.2556 -3.5111 0
M  V30 25 H -3.0552 -1.0586 -2.6669 0
M  V30 26 H -1.424 -4.8413 -3.8414 0
M  V30 27 H -1.5749 -4.5398 -2.1171 0
M  V30 28 H -0.5581 -0.6233 -3.0163 0
M  V30 29 H -0.2497 -1.5403 -1.5535 0
M  V30 30 H -3.6719 -2.9829 -1.1591 0
M  V30 31 H -3.1551 -1.535 -0.3044 0
M  V30 32 H -2.0454 -2.9052 -0.4553 0
M  V30 33 H -1.5789 0.0429 -0.2254 0
M  V30 34 H -1.8248 1.5744 -2.8779 0
M  V30 35 H -2.0881 2.3352 -1.3096 0
M  V30 36 H -3.1499 1.0263 -1.8337 0
M  V30 37 H -0.5251 2.4915 3.3905 0
M  V30 38 H 2.5242 1.2284 -1.1278 0
M  V30 39 H 3.9595 0.3987 3.3521 0
M  V30 40 H 5.4328 1.0865 2.6505 0
M  V30 41 H 4.3129 0.2001 1.6054 0
M  V30 42 H 1.991 2.1296 6.1526 0
M  V30 43 H 0.5458 1.5128 5.3339 0
M  V30 44 H 2.162 0.8166 4.9734 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 5 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 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 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 2 18 19
M  V30 24 1 2 24
M  V30 25 1 3 25
M  V30 26 1 4 26
M  V30 27 1 4 27
M  V30 28 1 5 28
M  V30 29 1 5 29
M  V30 30 1 6 30
M  V30 31 1 6 31
M  V30 32 1 6 32
M  V30 33 1 8 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 17 38
M  V30 39 1 22 39
M  V30 40 1 22 40
M  V30 41 1 22 41
M  V30 42 1 23 42
M  V30 43 1 23 43
M  V30 44 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04631

>  <SMILES>
[H][C@](C)(C[C@]([H])(C)[C@@]([H])(Cl)CCl)C(=O)C1=C(O)C(OC)=C(NC1=O)OC

>  <SYNONYMS>
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone

$$$$
DB04632
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 0.4838 -1.2907 1.6135 0
M  V30 2 O 0.1279 -2.3898 2.4795 0
M  V30 3 O 1.7535 -1.2261 0.9306 0
M  V30 4 N -0.7436 -1.1182 0.4481 0
M  V30 5 N 0.1999 0.1323 2.4799 0
M  V30 6 C -1.0314 -2.3828 -0.281 0
M  V30 7 C -0.5287 0.0123 -0.4976 0
M  V30 8 C 1.2379 0.4691 3.4064 0
M  V30 9 C -2.2981 -2.2139 -1.1155 0
M  V30 10 C -1.7876 0.2279 -1.3342 0
M  V30 11 C 2.3411 1.1933 2.9602 0
M  V30 12 C 1.1864 -0.0019 4.7204 0
M  V30 13 C -2.1567 -1.047 -2.1044 0
M  V30 14 C 3.3903 1.4539 3.8394 0
M  V30 15 C 2.2291 0.2846 5.6037 0
M  V30 16 N -3.4245 -0.8958 -2.8419 0
M  V30 17 O 4.4486 2.196 3.3694 0
M  V30 18 C 3.3298 1.0216 5.1666 0
M  V30 19 C -3.2784 -0.0699 -4.0532 0
M  V30 20 C 5.6966 1.6199 3.4614 0
M  V30 21 C -4.5997 0.099 -4.7704 0
M  V30 22 C 6.7447 2.4547 3.8583 0
M  V30 23 C 5.9475 0.2875 3.1139 0
M  V30 24 C -5.8049 0.3283 -4.0894 0
M  V30 25 C -4.6245 0.113 -6.1746 0
M  V30 26 C 8.0415 1.9477 3.944 0
M  V30 27 C 7.2461 -0.2163 3.2006 0
M  V30 28 O -5.8671 0.3294 -2.7223 0
M  V30 29 C -6.996 0.5537 -4.7738 0
M  V30 30 C -5.819 0.3312 -6.867 0
M  V30 31 C 8.2792 0.6166 3.6176 0
M  V30 32 C -7.0036 0.5522 -6.1666 0
M  V30 33 F 9.5249 0.1314 3.6987 0
M  V30 34 H -0.7003 0.0063 2.9432 0
M  V30 35 H -1.1992 -3.1987 0.4298 0
M  V30 36 H -0.183 -2.6521 -0.9208 0
M  V30 37 H -0.3212 0.9356 0.0523 0
M  V30 38 H 0.3262 -0.1966 -1.1513 0
M  V30 39 H -2.4988 -3.1474 -1.6556 0
M  V30 40 H -3.1518 -2.0388 -0.4468 0
M  V30 41 H -2.6166 0.5222 -0.6768 0
M  V30 42 H -1.6093 1.0625 -2.0207 0
M  V30 43 H 2.3949 1.5397 1.9326 0
M  V30 44 H 0.3462 -0.5992 5.0651 0
M  V30 45 H -1.3518 -1.2977 -2.8084 0
M  V30 46 H 2.1871 -0.0725 6.6296 0
M  V30 47 H -3.7392 -1.8203 -3.152 0
M  V30 48 H 4.1372 1.2497 5.8572 0
M  V30 49 H -2.9148 0.933 -3.8063 0
M  V30 50 H -2.5508 -0.542 -4.7242 0
M  V30 51 H 6.5491 3.4951 4.1032 0
M  V30 52 H 5.1457 -0.3591 2.7668 0
M  V30 53 H -3.71 -0.0397 -6.7433 0
M  V30 54 H 8.8656 2.5803 4.2573 0
M  V30 55 H 7.4579 -1.2479 2.9391 0
M  V30 56 H -5.012 -0.0383 -2.4069 0
M  V30 57 H -7.9141 0.727 -4.22 0
M  V30 58 H -5.8238 0.3367 -7.954 0
M  V30 59 H -7.9319 0.7263 -6.7038 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 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 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 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 26 31
M  V30 31 2 29 32
M  V30 32 1 31 33
M  V30 33 1 10 13
M  V30 34 1 15 18
M  V30 35 1 27 31
M  V30 36 1 30 32
M  V30 37 1 5 34
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 7 37
M  V30 41 1 7 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 10 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 18 48
M  V30 52 1 19 49
M  V30 53 1 19 50
M  V30 54 1 22 51
M  V30 55 1 23 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 32 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04632

>  <SMILES>
OC1=C(CNC2CCN(CC2)S(=O)(=O)NC2=CC(OC3=CC=C(F)C=C3)=CC=C2)C=CC=C1

>  <SYNONYMS>


$$$$
DB04633
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.6108 -0.9163 0.3053 0
M  V30 2 C -0.4117 0.1008 0.0563 0
M  V30 3 C 1.6036 -0.4465 1.2751 0
M  V30 4 C -1.4118 -0.4096 -0.9837 0
M  V30 5 C 2.6631 -1.5286 1.4949 0
M  V30 6 C -2.5141 0.623 -1.231 0
M  V30 7 C 3.6752 -1.1772 2.5928 0
M  V30 8 N -3.4377 0.1309 -2.2542 0
M  V30 9 N 4.5289 -0.0473 2.2158 0
M  V30 10 C -4.5238 1.082 -2.4902 0
M  V30 11 C 5.5096 0.2876 3.2513 0
M  V30 12 C -5.469 0.5294 -3.5577 0
M  V30 13 C 6.6389 -0.7273 3.3563 0
M  V30 14 C -6.6099 1.4947 -3.8413 0
M  V30 15 H 1.0779 -1.1532 -0.5708 0
M  V30 16 H -0.9413 0.3303 0.9886 0
M  V30 17 H 0.0526 1.0253 -0.3074 0
M  V30 18 H 2.0752 0.4713 0.9068 0
M  V30 19 H 1.112 -0.2198 2.2285 0
M  V30 20 H -1.8581 -1.3511 -0.6375 0
M  V30 21 H -0.8889 -0.6257 -1.9246 0
M  V30 22 H 3.1939 -1.7317 0.5556 0
M  V30 23 H 2.1667 -2.4651 1.7822 0
M  V30 24 H -2.0622 1.5658 -1.5615 0
M  V30 25 H -3.0518 0.8135 -0.2942 0
M  V30 26 H 4.2886 -2.0681 2.7656 0
M  V30 27 H 3.1405 -0.9566 3.5245 0
M  V30 28 H -3.8247 -0.7671 -1.9633 0
M  V30 29 H 3.9483 0.7742 2.0524 0
M  V30 30 H -5.0823 1.259 -1.563 0
M  V30 31 H -4.1142 2.0411 -2.8289 0
M  V30 32 H 5.0223 0.4219 4.2241 0
M  V30 33 H 5.9524 1.2555 2.988 0
M  V30 34 H -4.9183 0.3439 -4.488 0
M  V30 35 H -5.8872 -0.4305 -3.2313 0
M  V30 36 H 6.2869 -1.6928 3.7314 0
M  V30 37 H 7.1183 -0.887 2.3847 0
M  V30 38 H 7.4037 -0.3636 4.0507 0
M  V30 39 H -7.2743 1.0817 -4.6068 0
M  V30 40 H -7.2029 1.6771 -2.9393 0
M  V30 41 H -6.2302 2.4555 -4.2034 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 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 1 15
M  V30 15 1 2 16
M  V30 16 1 2 17
M  V30 17 1 3 18
M  V30 18 1 3 19
M  V30 19 1 4 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 5 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 8 28
M  V30 28 1 9 29
M  V30 29 1 10 30
M  V30 30 1 10 31
M  V30 31 1 11 32
M  V30 32 1 11 33
M  V30 33 1 12 34
M  V30 34 1 12 35
M  V30 35 1 13 36
M  V30 36 1 13 37
M  V30 37 1 13 38
M  V30 38 1 14 39
M  V30 39 1 14 40
M  V30 40 1 14 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04633

>  <SMILES>
CCCNCCCNCCCNCC

>  <SYNONYMS>


$$$$
DB04634
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 -1.5667 0.3131 -1.7235 0
M  V30 2 C -1.1331 0.2741 -0.5828 0
M  V30 3 O 0.0448 -0.2699 -0.2066 0
M  V30 4 N -1.756 0.7838 0.5116 0
M  V30 5 C 0.7925 -0.8218 -1.2919 0
M  V30 6 C -2.987 1.5527 0.4209 0 CFG=2
M  V30 7 C 2.076 -1.3819 -0.7349 0
M  V30 8 C -2.6398 3.026 0.218 0
M  V30 9 C -3.8234 1.3886 1.6795 0
M  V30 10 C 3.152 -0.5309 -0.444 0
M  V30 11 C 2.2024 -2.7521 -0.468 0
M  V30 12 O -1.6503 3.6079 0.6368 0
M  V30 13 O -3.5953 3.704 -0.4507 0
M  V30 14 C 4.3373 -1.0437 0.085 0
M  V30 15 C 3.389 -3.263 0.061 0
M  V30 16 C 4.4561 -2.4095 0.3352 0
M  V30 17 H -1.2115 0.7904 1.3639 0
M  V30 18 H 1.0213 -0.0449 -2.0322 0
M  V30 19 H 0.2151 -1.6144 -1.7837 0
M  V30 20 H -3.5463 1.2072 -0.456 0
M  V30 21 H -3.2835 1.7423 2.5654 0
M  V30 22 H -4.0786 0.3363 1.8432 0
M  V30 23 H -4.7545 1.9608 1.6093 0
M  V30 24 H 3.0681 0.5385 -0.6255 0
M  V30 25 H 1.3757 -3.4299 -0.6686 0
M  V30 26 H -3.2398 4.6153 -0.5152 0
M  V30 27 H 5.1664 -0.3765 0.3055 0
M  V30 28 H 3.4793 -4.3271 0.2625 0
M  V30 29 H 5.3787 -2.808 0.7486 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 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 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
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>
DB04634

>  <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(O)=O

>  <SYNONYMS>


$$$$
DB04636
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 0.7709 0.9252 -1.6967 0
M  V30 2 C 0.2746 0.6551 -0.6116 0
M  V30 3 O -1.0603 0.6879 -0.3203 0
M  V30 4 C 1.0771 0.1503 0.6031 0 CFG=1
M  V30 5 C -2.0234 1.12 -1.3142 0
M  V30 6 N 0.5649 0.7655 1.8496 0
M  V30 7 C 0.9998 -1.3854 0.6308 0
M  V30 8 C -1.7798 2.5737 -1.7337 0
M  V30 9 C -3.3813 1.0374 -0.6 0
M  V30 10 C -2.0454 0.1705 -2.5167 0
M  V30 11 C 1.8773 -2.0559 1.6881 0
M  V30 12 C 3.3575 -1.9014 1.4187 0
M  V30 13 O 3.8327 -1.4614 0.3808 0
M  V30 14 N 4.1605 -2.3202 2.4373 0
M  V30 15 H 2.107 0.4952 0.4672 0
M  V30 16 H -0.4258 0.5375 1.9419 0
M  V30 17 H 1.0443 0.3871 2.6605 0
M  V30 18 H 1.2667 -1.7756 -0.3603 0
M  V30 19 H -0.0406 -1.6944 0.7999 0
M  V30 20 H -0.8565 2.6842 -2.31 0
M  V30 21 H -2.5995 2.952 -2.3538 0
M  V30 22 H -1.6806 3.2205 -0.8547 0
M  V30 23 H -3.3923 1.676 0.291 0
M  V30 24 H -4.2049 1.3423 -1.2541 0
M  V30 25 H -3.5762 0.0168 -0.2505 0
M  V30 26 H -1.1281 0.2383 -3.1089 0
M  V30 27 H -2.1303 -0.8712 -2.1876 0
M  V30 28 H -2.8834 0.3942 -3.1856 0
M  V30 29 H 1.6494 -1.6811 2.6912 0
M  V30 30 H 1.6633 -3.1319 1.6925 0
M  V30 31 H 5.1613 -2.2453 2.3055 0
M  V30 32 H 3.8112 -2.7085 3.3016 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 5 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 4 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 8 22
M  V30 22 1 9 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 10 28
M  V30 28 1 11 29
M  V30 29 1 11 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>
DB04636

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

>  <SYNONYMS>


$$$$
DB04637
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 Br -4.1676 -0.6282 -0.7067 0
M  V30 2 C -2.684 -0.8647 -1.9441 0
M  V30 3 C -1.511 0.0304 -1.576 0
M  V30 4 C -0.7416 -0.4647 -0.3468 0
M  V30 5 C 0.4622 0.4319 -0.0489 0
M  V30 6 C 1.2385 -0.0662 1.168 0
M  V30 7 C 2.4334 0.8248 1.4763 0
M  V30 8 O 3.1154 0.3025 2.6079 0
M  V30 9 H -3.0788 -0.6007 -2.9293 0
M  V30 10 H -2.4201 -1.9255 -1.9361 0
M  V30 11 H -1.8493 1.0611 -1.4137 0
M  V30 12 H -0.8214 0.0546 -2.4289 0
M  V30 13 H -0.3987 -1.4921 -0.5195 0
M  V30 14 H -1.3987 -0.4867 0.5297 0
M  V30 15 H 0.1196 1.4587 0.1285 0
M  V30 16 H 1.1261 0.4586 -0.9214 0
M  V30 17 H 1.5847 -1.094 1.0025 0
M  V30 18 H 0.5821 -0.1091 2.0463 0
M  V30 19 H 3.1295 0.8511 0.6321 0
M  V30 20 H 2.1106 1.8456 1.7043 0
M  V30 21 H 3.8647 0.8953 2.7885 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 5 6
M  V30 6 1 6 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 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04637

>  <SMILES>
OCCCCCCBr

>  <SYNONYMS>


$$$$
DB04638
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 1.5591 -1.1691 -1.9492 0
M  V30 2 C 0.8112 -0.5088 -1.0139 0
M  V30 3 C 0.9122 0.8573 -0.7202 0
M  V30 4 C -0.1004 -1.351 -0.349 0
M  V30 5 C 0.0354 1.3091 0.2831 0
M  V30 6 C 1.8852 1.8401 -1.4057 0
M  V30 7 C -0.9772 -0.8992 0.6544 0
M  V30 8 C -0.8762 0.4669 0.948 0
M  V30 9 C 1.7779 3.2986 -0.8781 0
M  V30 10 C 3.3509 1.4196 -1.1545 0
M  V30 11 C 1.5922 1.9292 -2.9205 0
M  V30 12 C -1.9502 -1.8819 1.34 0
M  V30 13 O -1.6241 1.1272 1.8834 0
M  V30 14 C -1.8431 -3.3403 0.8125 0
M  V30 15 C -1.6574 -1.9709 2.8549 0
M  V30 16 C -3.4161 -1.4614 1.0888 0
M  V30 17 H 2.1689 -0.5597 -2.3807 0
M  V30 18 H -0.0903 -2.3928 -0.6596 0
M  V30 19 H 0.0252 2.351 0.5939 0
M  V30 20 H 2.0074 3.3608 0.1922 0
M  V30 21 H 2.4865 3.9588 -1.3933 0
M  V30 22 H 0.7779 3.717 -1.0424 0
M  V30 23 H 3.61 0.45 -1.5843 0
M  V30 24 H 4.0479 2.147 -1.5877 0
M  V30 25 H 3.5605 1.3609 -0.0795 0
M  V30 26 H 0.5534 2.2321 -3.0992 0
M  V30 27 H 1.7477 0.9896 -3.4544 0
M  V30 28 H 2.2403 2.6707 -3.4029 0
M  V30 29 H -2.2341 0.5178 2.3149 0
M  V30 30 H -0.8431 -3.7587 0.9769 0
M  V30 31 H -2.5517 -4.0005 1.3278 0
M  V30 32 H -2.0727 -3.4025 -0.2576 0
M  V30 33 H -1.813 -1.0312 3.3888 0
M  V30 34 H -2.3055 -2.7124 3.3374 0
M  V30 35 H -0.6186 -2.2737 3.0336 0
M  V30 36 H -3.6257 -1.4026 0.014 0
M  V30 37 H -3.6753 -0.4917 1.5187 0
M  V30 38 H -4.1132 -2.1887 1.5222 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 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 7 8
M  V30 17 1 1 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 9 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 10 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04638

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

>  <SYNONYMS>
2,5-di-tert-butylbenzene-1,4-diol

$$$$
DB04639
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 0.8714 -4.8398 -3.1716 0
M  V30 2 C -0.3073 -4.3784 -3.0114 0
M  V30 3 O -1.3914 -4.5935 -3.5906 0 CHG=-1
M  V30 4 C -0.3106 -3.3768 -1.8271 0 CFG=1
M  V30 5 N 1.0429 -3.4418 -1.1309 0 CHG=1
M  V30 6 C -0.5413 -1.9885 -2.4292 0
M  V30 7 C -0.4198 -0.8732 -1.4137 0
M  V30 8 C -1.3243 -0.7733 -0.3509 0
M  V30 9 C 0.6054 0.0737 -1.5201 0
M  V30 10 C -1.19 0.2426 0.6003 0
M  V30 11 C 0.7352 1.0876 -0.5658 0
M  V30 12 C -0.1568 1.1887 0.513 0
M  V30 13 C -0.0212 2.2607 1.5136 0
M  V30 14 C -1.105 3.0972 1.8299 0
M  V30 15 C 1.1954 2.48 2.1814 0
M  V30 16 C -0.9782 4.1149 2.7794 0
M  V30 17 C 1.3236 3.4967 3.1319 0
M  V30 18 C 0.2362 4.3135 3.4303 0
M  V30 19 H -1.0584 -3.6464 -1.0752 0
M  V30 20 H 1.6218 -3.9093 -1.8718 0
M  V30 21 H 1.4478 -2.5417 -0.8753 0
M  V30 22 H 1.0269 -4.1077 -0.3577 0
M  V30 23 H 0.1616 -1.8135 -3.2549 0
M  V30 24 H -1.5418 -1.932 -2.8783 0
M  V30 25 H -2.1512 -1.4751 -0.2557 0
M  V30 26 H 1.3047 0.0462 -2.354 0
M  V30 27 H -1.9053 0.2921 1.42 0
M  V30 28 H 1.5301 1.8226 -0.6839 0
M  V30 29 H -2.0603 2.9698 1.3242 0
M  V30 30 H 2.0564 1.8493 1.972 0
M  V30 31 H -1.8279 4.7538 3.0061 0
M  V30 32 H 2.2725 3.6492 3.6394 0
M  V30 33 H 0.3352 5.1054 4.1683 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 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 11 12
M  V30 19 1 17 18
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 5 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 10 27
M  V30 29 1 11 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 18 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>
DB04639

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

>  <SYNONYMS>


$$$$
DB04640
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 S -3.7177 1.8576 0.7596 0
M  V30 2 O -4.3048 1.5176 2.038 0
M  V30 3 O -4.4806 1.84 -0.4666 0
M  V30 4 O -3.1301 3.3473 0.9604 0
M  V30 5 C -2.2863 0.8456 0.5178 0
M  V30 6 C -1.2494 1.3176 -0.2924 0
M  V30 7 C -2.1936 -0.3897 1.1577 0
M  V30 8 C -0.0968 0.5414 -0.4791 0
M  V30 9 C -1.0495 -1.1682 0.9775 0
M  V30 10 C 0.0046 -0.7183 0.1649 0
M  V30 11 C 0.9569 0.9908 -1.2928 0
M  V30 12 C 1.1575 -1.4942 -0.0212 0
M  V30 13 C 2.1008 0.212 -1.4733 0
M  V30 14 C 2.1903 -1.0264 -0.8392 0
M  V30 15 S 3.6466 -2.0127 -1.0346 0
M  V30 16 O 4.7546 -1.1329 -1.3393 0
M  V30 17 O 3.3053 -3.139 -1.8718 0
M  V30 18 O 3.9594 -2.5693 0.4476 0
M  V30 19 H -3.4967 3.6934 1.802 0
M  V30 20 H -1.3466 2.2855 -0.7816 0
M  V30 21 H -3.0 -0.7531 1.7914 0
M  V30 22 H -0.9874 -2.1335 1.4773 0
M  V30 23 H 0.8932 1.9547 -1.7952 0
M  V30 24 H 1.2515 -2.4653 0.4621 0
M  V30 25 H 2.9076 0.5761 -2.1061 0
M  V30 26 H 4.8881 -2.3329 0.6569 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 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 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 9 10
M  V30 19 2 13 14
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 7 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 18 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04640

>  <SMILES>
OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O

>  <SYNONYMS>
2,6-naphthalenedisulfonic acid; Ebert-Merz beta-acid; naphthalene-2,6-disulphonic acid

$$$$
DB04641
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 1.2739 -3.4264 -1.3535 0
M  V30 2 C 1.3826 -2.2986 -1.7969 0
M  V30 3 O 2.035 -2.072 -2.9558 0
M  V30 4 C 0.8501 -1.0606 -1.1778 0
M  V30 5 C 1.003 0.2152 -1.73 0
M  V30 6 C 0.1552 -1.2013 0.0334 0
M  V30 7 O 1.6617 0.4618 -2.9041 0
M  V30 8 C 0.4724 1.3334 -1.0865 0
M  V30 9 C -0.385 -0.0848 0.6938 0
M  V30 10 C -0.2232 1.2004 0.1244 0
M  V30 11 C -1.0817 -0.219 1.9066 0
M  V30 12 C -0.762 2.3176 0.7821 0
M  V30 13 C -1.6059 0.9059 2.5377 0
M  V30 14 C -1.4514 2.1695 1.9858 0
M  V30 15 O -2.2867 0.8085 3.7152 0
M  V30 16 H 2.3175 -2.9744 -3.2282 0
M  V30 17 H 0.0347 -2.194 0.4658 0
M  V30 18 H 1.982 -0.3978 -3.2503 0
M  V30 19 H 0.6072 2.3131 -1.54 0
M  V30 20 H -1.2098 -1.2023 2.3497 0
M  V30 21 H -0.6489 3.3143 0.3612 0
M  V30 22 H -1.8659 3.0381 2.4896 0
M  V30 23 H -2.3184 -0.1243 3.983 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 1 8 10
M  V30 10 2 9 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 1 9 10
M  V30 16 2 13 14
M  V30 17 1 3 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 14 22
M  V30 24 1 15 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04641

>  <SMILES>
OC(=O)C1=C(O)C=C2C=CC(O)=CC2=C1

>  <SYNONYMS>


$$$$
DB04642
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 Cl -0.243 -1.0533 -2.2698 0
M  V30 2 C -0.0526 -0.3888 -0.6857 0
M  V30 3 C -0.9867 0.503 -0.1486 0
M  V30 4 C 1.0664 -0.7748 0.0584 0
M  V30 5 O -2.1035 0.8469 -0.8682 0
M  V30 6 C -0.8142 0.9645 1.1606 0
M  V30 7 C 1.2606 -0.2772 1.3503 0
M  V30 8 C -1.8726 2.044 -1.6234 0
M  V30 9 Cl -1.9799 1.994 1.9145 0
M  V30 10 C 0.3078 0.5818 1.9032 0
M  V30 11 N 2.3954 -0.7192 2.0603 0
M  V30 12 C -3.0882 2.3098 -2.5098 0
M  V30 13 C 3.0251 -0.0331 3.0908 0
M  V30 14 C -3.2957 1.2072 -3.5522 0
M  V30 15 O 2.7208 1.0888 3.4705 0
M  V30 16 N 3.9981 -0.8231 3.6758 0
M  V30 17 C -4.487 1.5185 -4.4607 0
M  V30 18 C 5.0448 -0.3605 4.4469 0
M  V30 19 C -4.6908 0.4161 -5.5046 0
M  V30 20 O 5.3796 0.814 4.5499 0
M  V30 21 C 5.8318 -1.3872 5.1926 0
M  V30 22 C -5.8467 0.7197 -6.4569 0
M  V30 23 C 6.0647 -2.7024 4.7633 0
M  V30 24 C 6.3834 -0.968 6.4174 0
M  V30 25 C -7.197 0.5785 -5.8059 0
M  V30 26 Cl 5.4979 -3.331 3.2538 0
M  V30 27 C 6.8161 -3.5775 5.5597 0
M  V30 28 C 7.1313 -1.8443 7.2056 0
M  V30 29 O -7.4629 0.0212 -4.7556 0
M  V30 30 O -8.1738 1.1337 -6.5506 0
M  V30 31 C 7.3446 -3.1505 6.778 0
M  V30 32 H 1.7845 -1.4609 -0.3829 0
M  V30 33 H -0.9742 1.9494 -2.2459 0
M  V30 34 H -1.7374 2.8939 -0.9442 0
M  V30 35 H 0.4149 0.953 2.9198 0
M  V30 36 H 2.902 -1.5009 1.6693 0
M  V30 37 H -3.9853 2.3789 -1.8825 0
M  V30 38 H -2.9587 3.2747 -3.0132 0
M  V30 39 H -3.462 0.2462 -3.0513 0
M  V30 40 H -2.3888 1.1032 -4.1598 0
M  V30 41 H 3.8879 -1.8178 3.568 0
M  V30 42 H -4.3197 2.4766 -4.9676 0
M  V30 43 H -5.3905 1.6302 -3.8502 0
M  V30 44 H -4.8556 -0.5447 -5.0024 0
M  V30 45 H -3.7728 0.3142 -6.0963 0
M  V30 46 H -5.7451 1.7363 -6.8526 0
M  V30 47 H -5.8164 0.0159 -7.296 0
M  V30 48 H 6.2279 0.0536 6.7649 0
M  V30 49 H 7.0037 -4.5981 5.2322 0
M  V30 50 H 7.5482 -1.5023 8.1506 0
M  V30 51 H -8.9887 0.9635 -6.0331 0
M  V30 52 H 7.9299 -3.8343 7.3888 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 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 16 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 21 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 2 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 7 10
M  V30 32 1 28 31
M  V30 33 1 4 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 12 37
M  V30 39 1 12 38
M  V30 40 1 14 39
M  V30 41 1 14 40
M  V30 42 1 16 41
M  V30 43 1 17 42
M  V30 44 1 17 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 24 48
M  V30 50 1 27 49
M  V30 51 1 28 50
M  V30 52 1 30 51
M  V30 53 1 31 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04642

>  <SMILES>
OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl

>  <SYNONYMS>


$$$$
DB04643
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 1.3071 0.8168 1.3071 0
M  V30 2 C 0.722 -0.2333 0.0608 0
M  V30 3 C -0.6311 -0.5972 -0.0325 0
M  V30 4 C 1.6639 -0.7823 -0.8183 0
M  V30 5 N -1.6216 -0.0786 0.8249 0
M  V30 6 C -1.0235 -1.5434 -0.9808 0
M  V30 7 C 1.2641 -1.7065 -1.7833 0
M  V30 8 C -1.9457 1.2715 0.8395 0
M  V30 9 C -0.0783 -2.0888 -1.8525 0
M  V30 10 O 2.0771 -2.3185 -2.6967 0
M  V30 11 O -1.4925 2.0932 0.0544 0
M  V30 12 N -2.7974 1.5566 1.8899 0
M  V30 13 C 3.4361 -1.8839 -2.7543 0
M  V30 14 C -3.5095 2.7287 2.0337 0
M  V30 15 C 4.1186 -2.643 -3.8868 0
M  V30 16 O -3.7902 3.4839 1.1083 0
M  V30 17 C -4.0971 3.0133 3.3834 0
M  V30 18 C 5.5793 -2.2444 -4.0265 0
M  V30 19 C -3.6243 2.5145 4.6092 0
M  V30 20 C -5.2118 3.8765 3.3999 0
M  V30 21 C 6.2255 -2.9945 -5.1533 0
M  V30 22 Cl -2.2464 1.4793 4.7622 0
M  V30 23 C -4.264 2.8599 5.8092 0
M  V30 24 C -5.8463 4.2188 4.597 0
M  V30 25 O 6.4106 -2.5788 -6.2841 0
M  V30 26 O 6.5901 -4.2425 -4.8059 0
M  V30 27 C -5.3697 3.7062 5.7971 0
M  V30 28 Cl -6.1459 4.1205 7.2741 0
M  V30 29 H 2.7009 -0.481 -0.7179 0
M  V30 30 H -2.3088 -0.7241 1.185 0
M  V30 31 H -2.0634 -1.8448 -1.0729 0
M  V30 32 H -0.3921 -2.8124 -2.6021 0
M  V30 33 H -2.7404 0.9234 2.6709 0
M  V30 34 H 3.9411 -2.1098 -1.8074 0
M  V30 35 H 3.4802 -0.8067 -2.9562 0
M  V30 36 H 4.0302 -3.7225 -3.7085 0
M  V30 37 H 3.5823 -2.4609 -4.8272 0
M  V30 38 H 5.6745 -1.1723 -4.2339 0
M  V30 39 H 6.1396 -2.4374 -3.1045 0
M  V30 40 H -5.5964 4.2935 2.4681 0
M  V30 41 H -3.8948 2.4745 6.7575 0
M  V30 42 H -6.7049 4.8866 4.5803 0
M  V30 43 H 6.9782 -4.6145 -5.6259 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 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 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 2 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 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 27 28
M  V30 28 1 7 9
M  V30 29 1 24 27
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 6 31
M  V30 33 1 9 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 15 36
M  V30 38 1 15 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 20 40
M  V30 42 1 23 41
M  V30 43 1 24 42
M  V30 44 1 26 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04643

>  <SMILES>
OC(=O)CCCOC1=CC=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1

>  <SYNONYMS>


$$$$
DB04644
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 0.4823 4.5895 3.7026 0
M  V30 2 C -0.2709 4.1579 5.1998 0
M  V30 3 C -1.2509 3.159 5.3141 0
M  V30 4 C 0.1281 4.8871 6.3282 0
M  V30 5 C -1.7603 2.3116 4.1941 0
M  V30 6 C -1.8322 2.9244 6.5747 0
M  V30 7 C -0.4515 4.6299 7.5685 0
M  V30 8 O -2.9287 1.9447 4.2387 0
M  V30 9 N -0.8677 2.0164 3.1844 0
M  V30 10 C -1.4328 3.6533 7.6973 0
M  V30 11 Cl 0.0454 5.5302 8.9464 0
M  V30 12 C -1.0745 1.0952 2.1711 0
M  V30 13 O -1.8861 0.1816 2.2239 0
M  V30 14 N -0.1846 1.3162 1.1282 0
M  V30 15 C -0.0125 0.4841 -8.0E-4 0
M  V30 16 C 0.3865 1.0443 -1.2355 0
M  V30 17 C -0.1629 -0.8992 0.1138 0
M  V30 18 C 0.6815 0.1814 -2.3278 0
M  V30 19 C 0.5233 2.5407 -1.3912 0
M  V30 20 C 0.0679 -1.7379 -0.9763 0
M  V30 21 C 0.4853 -1.2107 -2.1969 0
M  V30 22 C 1.155 0.7452 -3.648 0
M  V30 23 O 0.7377 -1.965 -3.3135 0
M  V30 24 C 0.4067 -3.3519 -3.2705 0
M  V30 25 C 0.6775 -3.937 -4.6527 0
M  V30 26 C 0.3479 -5.4239 -4.705 0
M  V30 27 C 0.6164 -6.0048 -6.0658 0
M  V30 28 O 1.0594 -5.4327 -7.0456 0
M  V30 29 O 0.3059 -7.3151 -6.1189 0
M  V30 30 H 0.8855 5.6631 6.2405 0
M  V30 31 H -2.6058 2.1636 6.6867 0
M  V30 32 H 0.0342 2.4624 3.1961 0
M  V30 33 H -1.8942 3.4537 8.6619 0
M  V30 34 H 0.2555 2.222 1.0925 0
M  V30 35 H -0.4579 -1.3544 1.0562 0
M  V30 36 H -0.2307 3.074 -0.8029 0
M  V30 37 H 0.3581 2.8646 -2.4228 0
M  V30 38 H 1.5204 2.8596 -1.0731 0
M  V30 39 H -0.0775 -2.8021 -0.8268 0
M  V30 40 H 0.3054 1.1493 -4.2071 0
M  V30 41 H 1.8977 1.534 -3.4892 0
M  V30 42 H 1.6518 -0.0044 -4.2713 0
M  V30 43 H -0.6534 -3.4812 -3.0211 0
M  V30 44 H 1.0333 -3.8628 -2.5299 0
M  V30 45 H 0.0928 -3.3892 -5.4031 0
M  V30 46 H 1.7281 -3.768 -4.9219 0
M  V30 47 H 0.9585 -5.9667 -3.9752 0
M  V30 48 H -0.711 -5.5779 -4.4701 0
M  V30 49 H 0.5204 -7.5722 -7.0403 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 7 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 12 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 23 24
M  V30 24 1 24 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 7 10
M  V30 30 1 20 21
M  V30 31 1 4 30
M  V30 32 1 6 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 14 34
M  V30 36 1 17 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 22 40
M  V30 42 1 22 41
M  V30 43 1 22 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 26 47
M  V30 49 1 26 48
M  V30 50 1 29 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04644

>  <SMILES>
CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl

>  <SYNONYMS>


$$$$
DB04645
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 -4.7514 -1.6087 0.0 0
M  V30 2 C -5.2843 -3.115 -0.6651 0
M  V30 3 C -4.4096 -4.1349 -1.0724 0
M  V30 4 C -6.6712 -3.295 -0.7598 0
M  V30 5 C -2.9175 -4.0685 -1.0262 0
M  V30 6 C -4.9557 -5.3398 -1.5547 0
M  V30 7 C -7.1896 -4.4909 -1.2516 0
M  V30 8 O -2.3036 -5.1107 -0.829 0
M  V30 9 N -2.3464 -2.8248 -1.2017 0
M  V30 10 C -6.3383 -5.5164 -1.6473 0
M  V30 11 Cl -8.8925 -4.7012 -1.3638 0
M  V30 12 C -0.9962 -2.5766 -1.3898 0
M  V30 13 O -0.1896 -3.4119 -1.7738 0
M  V30 14 N -0.7147 -1.238 -1.1489 0
M  V30 15 C 0.5208 -0.5891 -1.3806 0
M  V30 16 C 0.8623 0.5541 -0.6195 0
M  V30 17 C 1.3793 -1.0254 -2.3948 0
M  V30 18 C 2.0654 1.2398 -0.904 0
M  V30 19 C -0.0465 1.051 0.4789 0
M  V30 20 C 2.5685 -0.3501 -2.6577 0
M  V30 21 O 2.3152 2.3612 -0.1541 0
M  V30 22 C 2.9087 0.7804 -1.9196 0
M  V30 23 C 3.6304 2.912 -0.2044 0
M  V30 24 C 3.7331 4.0295 0.8339 0
M  V30 25 C 3.5543 3.5122 2.2642 0
M  V30 26 C 3.6848 4.6437 3.2823 0
M  V30 27 C 3.5095 4.1488 4.6926 0
M  V30 28 O 3.2908 3.0081 5.0604 0
M  V30 29 O 3.6242 5.1474 5.591 0
M  V30 30 H -7.35 -2.5063 -0.442 0
M  V30 31 H -4.2974 -6.1526 -1.8641 0
M  V30 32 H -2.951 -2.0217 -1.2481 0
M  V30 33 H -6.7377 -6.455 -2.0249 0
M  V30 34 H -1.3944 -0.7285 -0.6066 0
M  V30 35 H 1.1356 -1.8902 -3.0067 0
M  V30 36 H -0.3552 0.222 1.125 0
M  V30 37 H 0.4354 1.7807 1.136 0
M  V30 38 H -0.9332 1.5229 0.0434 0
M  V30 39 H 3.2253 -0.7042 -3.4482 0
M  V30 40 H 3.8345 1.2867 -2.1705 0
M  V30 41 H 3.8121 3.3422 -1.1961 0
M  V30 42 H 4.3815 2.1423 0.0106 0
M  V30 43 H 4.7092 4.5189 0.7373 0
M  V30 44 H 2.9614 4.7823 0.6308 0
M  V30 45 H 4.3041 2.7389 2.4731 0
M  V30 46 H 2.5724 3.0353 2.3728 0
M  V30 47 H 4.6762 5.103 3.2021 0
M  V30 48 H 2.9211 5.4057 3.0905 0
M  V30 49 H 3.494 4.703 6.4551 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 2 12 13
M  V30 13 1 12 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 1 18 21
M  V30 21 2 18 22
M  V30 22 1 21 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 27 28
M  V30 28 1 27 29
M  V30 29 1 7 10
M  V30 30 1 20 22
M  V30 31 1 4 30
M  V30 32 1 6 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 14 34
M  V30 36 1 17 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 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 26 47
M  V30 49 1 26 48
M  V30 50 1 29 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04645

>  <SMILES>
CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O

>  <SYNONYMS>


$$$$
DB04646
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 Br -2.3306 -1.9141 0.9983 0
M  V30 2 C -1.0603 -0.9543 -0.0143 0
M  V30 3 C -1.136 -1.1918 -1.4877 0
M  V30 4 C -0.1525 -0.1196 0.5277 0
M  V30 5 O -1.9654 -1.9538 -1.978 0
M  V30 6 C -0.1793 -0.4837 -2.3771 0
M  V30 7 C 0.8063 0.5885 -0.3765 0
M  V30 8 C -0.0204 0.1688 2.0257 0
M  V30 9 C 0.729 0.3497 -1.8496 0
M  V30 10 C -0.3549 -0.8045 -3.8376 0
M  V30 11 O 1.645 1.3553 0.0878 0
M  V30 12 C -0.3124 1.6318 2.3784 0
M  V30 13 C 1.3217 -0.2925 2.6047 0
M  V30 14 Br 1.983 1.2923 -2.8916 0
M  V30 15 H -0.7723 -0.4047 2.5765 0
M  V30 16 H 0.3465 -0.2858 -4.4943 0
M  V30 17 H -1.3626 -0.5283 -4.1674 0
M  V30 18 H -0.2165 -1.8778 -4.0088 0
M  V30 19 H 0.4684 2.3133 2.029 0
M  V30 20 H -1.2659 1.956 1.9473 0
M  V30 21 H -0.3825 1.7525 3.4655 0
M  V30 22 H 2.1607 0.3203 2.2633 0
M  V30 23 H 1.3027 -0.2321 3.6989 0
M  V30 24 H 1.5276 -1.3339 2.3343 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 2 6 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 7 9
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 12 19
M  V30 20 1 12 20
M  V30 21 1 12 21
M  V30 22 1 13 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04646

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

>  <SYNONYMS>
2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone; 2,5-dibromo-3-isopropyl-6-methylbenzoquinone; 2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione

$$$$
DB04648
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 S 2.2695 0.0781 0.0 0
M  V30 2 C 1.1251 1.4295 -0.4728 0
M  V30 3 C 1.1063 -1.2023 0.5865 0
M  V30 4 C -0.0668 1.0647 -1.3811 0 CFG=2
M  V30 5 C 0.3349 -0.7799 1.8354 0
M  V30 6 N 0.3136 0.2895 -2.5779 0
M  V30 7 C -0.8065 2.3534 -1.8043 0
M  V30 8 C -0.6717 -1.8385 2.2955 0
M  V30 9 O -1.9082 2.021 -2.6498 0
M  V30 10 N -0.0288 -3.0512 2.7854 0
M  V30 11 H 0.762 1.9021 0.4464 0
M  V30 12 H 1.7478 2.1789 -0.9761 0
M  V30 13 H 1.7146 -2.0856 0.8064 0
M  V30 14 H 0.4284 -1.4842 -0.2243 0
M  V30 15 H -0.78 0.4462 -0.824 0
M  V30 16 H -0.2275 0.14 1.6398 0
M  V30 17 H 1.0323 -0.557 2.6532 0
M  V30 18 H 1.0532 0.7757 -3.0823 0
M  V30 19 H -0.4976 0.2951 -3.2044 0
M  V30 20 H -1.194 2.8793 -0.9254 0
M  V30 21 H -0.1429 3.027 -2.3575 0
M  V30 22 H -1.3585 -2.0893 1.4794 0
M  V30 23 H -1.2747 -1.4179 3.108 0
M  V30 24 H -2.3528 2.8553 -2.8803 0
M  V30 25 H -0.7409 -3.7 3.1202 0
M  V30 26 H 0.4485 -3.5322 2.0242 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 7 9
M  V30 9 1 8 10
M  V30 10 1 2 11
M  V30 11 1 2 12
M  V30 12 1 3 13
M  V30 13 1 3 14
M  V30 14 1 4 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 10 25
M  V30 25 1 10 26
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>
DB04648

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

>  <SYNONYMS>


$$$$
DB04649
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 -3.2836 1.0154 -3.8317 0
M  V30 2 C -2.8031 0.5073 -4.842 0
M  V30 3 N -1.6242 -0.2308 -4.8894 0
M  V30 4 N -3.4387 0.7052 -6.0307 0
M  V30 5 C -1.126 -0.7284 -6.0786 0
M  V30 6 C -0.9124 -0.5213 -3.6459 0 CFG=2
M  V30 7 C -3.1057 0.1174 -7.2553 0 CFG=1
M  V30 8 C -1.7971 -0.5604 -7.2213 0
M  V30 9 O -1.7449 -1.3496 -2.8407 0
M  V30 10 C -0.489 0.7488 -2.9578 0
M  V30 11 O -4.0894 -0.8211 -7.5511 0
M  V30 12 N -3.1933 1.1734 -8.2005 0
M  V30 13 C -1.2673 -1.493 -1.4963 0 CFG=2
M  V30 14 C -0.6576 0.9461 -1.641 0
M  V30 15 C -2.197 -2.4438 -0.7554 0
M  V30 16 C -1.2166 -0.1346 -0.7508 0 CFG=2
M  V30 17 O -3.3833 -2.6433 -0.961 0
M  V30 18 O -1.5604 -3.1411 0.2146 0
M  V30 19 N -0.3274 -0.1673 0.4048 0
M  V30 20 C -0.7898 -0.4467 1.67 0
M  V30 21 O -1.9665 -0.6792 1.9266 0
M  V30 22 C 0.2769 -0.4332 2.7437 0
M  V30 23 C 0.5915 0.9962 3.2081 0 CFG=1
M  V30 24 N -0.4629 1.536 4.0691 0
M  V30 25 C 1.9723 1.0908 3.8894 0
M  V30 26 C 2.1504 0.2141 5.1344 0
M  V30 27 N 3.5485 0.2467 5.5942 0
M  V30 28 C 3.9429 1.205 6.4871 0
M  V30 29 C 4.4358 -0.7345 4.9929 0
M  V30 30 N 3.1556 2.1309 6.9167 0
M  V30 31 N 5.2142 1.1548 6.9206 0
M  V30 32 H -4.2479 1.3032 -6.0161 0
M  V30 33 H -0.1895 -1.2765 -6.0522 0
M  V30 34 H -0.0033 -1.091 -3.8779 0
M  V30 35 H -1.4154 -0.9835 -8.1434 0
M  V30 36 H -0.0896 1.5468 -3.5765 0
M  V30 37 H -4.4914 -0.9971 -6.6852 0
M  V30 38 H -2.3785 1.7672 -8.0962 0
M  V30 39 H -3.1633 0.7543 -9.1237 0
M  V30 40 H -0.2771 -1.9667 -1.5458 0
M  V30 41 H -0.4226 1.9118 -1.2014 0
M  V30 42 H -2.2209 0.1678 -0.4292 0
M  V30 43 H -2.2987 -3.6139 0.6571 0
M  V30 44 H 0.6588 0.0065 0.263 0
M  V30 45 H -0.0624 -1.0639 3.5741 0
M  V30 46 H 1.1763 -0.909 2.3329 0
M  V30 47 H 0.634 1.6502 2.3279 0
M  V30 48 H -0.5276 1.0254 4.9489 0
M  V30 49 H -1.3772 1.4289 3.6223 0
M  V30 50 H 2.7378 0.8239 3.1483 0
M  V30 51 H 2.1724 2.1381 4.1526 0
M  V30 52 H 1.8714 -0.8233 4.918 0
M  V30 53 H 1.4732 0.5352 5.9345 0
M  V30 54 H 3.9379 -1.3183 4.2108 0
M  V30 55 H 5.2961 -0.2429 4.5261 0
M  V30 56 H 4.7947 -1.4388 5.7505 0
M  V30 57 H 3.6609 2.7304 7.5668 0
M  V30 58 H 5.5639 1.8357 7.5764 0
M  V30 59 H 5.8167 0.3787 6.707 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 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 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 19 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 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 2 28 30
M  V30 30 1 28 31
M  V30 31 1 7 8
M  V30 32 1 14 16
M  V30 33 1 4 32
M  V30 34 1 5 33
M  V30 35 1 6 34
M  V30 36 1 8 35
M  V30 37 1 10 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 16 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 22 45
M  V30 47 1 22 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 26 52
M  V30 54 1 26 53
M  V30 55 1 29 54
M  V30 56 1 29 55
M  V30 57 1 29 56
M  V30 58 1 30 57
M  V30 59 1 31 58
M  V30 60 1 31 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 13 16 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04649

>  <SMILES>
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=C[C@@](N)(O)NC1=O)C(N)=N

>  <SYNONYMS>


$$$$
DB04650
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 S -1.6122 -0.2417 -1.8542 0
M  V30 2 C -1.1504 0.0826 -0.1295 0 CFG=1
M  V30 3 C -3.366 0.0577 -1.5446 0
M  V30 4 C -2.2885 -0.5811 0.6566 0 CFG=2
M  V30 5 C 0.2226 -0.4815 0.2514 0
M  V30 6 C -3.6156 -0.4136 -0.1162 0 CFG=1
M  V30 7 N -2.55 0.0842 1.914 0
M  V30 8 C 1.3871 0.2331 -0.4439 0
M  V30 9 N -4.3599 0.5288 0.6882 0
M  V30 10 C -3.7478 0.7643 1.8999 0
M  V30 11 C 2.7342 -0.3086 0.038 0
M  V30 12 O -4.1931 1.4446 2.8036 0
M  V30 13 C 3.8987 0.3952 -0.656 0
M  V30 14 C 5.2263 -0.1316 -0.1827 0
M  V30 15 O 5.4279 -0.9974 0.6507 0
M  V30 16 O 6.2568 0.4788 -0.8003 0
M  V30 17 H -1.1547 1.169 0.0239 0
M  V30 18 H -3.9778 -0.4969 -2.262 0
M  V30 19 H -3.5769 1.1247 -1.671 0
M  V30 20 H -2.0853 -1.6391 0.8608 0
M  V30 21 H 0.3517 -0.38 1.3369 0
M  V30 22 H 0.2683 -1.5568 0.0349 0
M  V30 23 H -4.1831 -1.352 -0.1102 0
M  V30 24 H -1.9527 0.1016 2.7305 0
M  V30 25 H 1.3315 1.3092 -0.239 0
M  V30 26 H 1.3177 0.1053 -1.5298 0
M  V30 27 H -5.2887 0.8866 0.5058 0
M  V30 28 H 2.7884 -1.3876 -0.1536 0
M  V30 29 H 2.8185 -0.1774 1.1241 0
M  V30 30 H 3.8347 0.2399 -1.7385 0
M  V30 31 H 3.8624 1.4699 -0.4458 0
M  V30 32 H 7.0512 0.0554 -0.4125 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 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 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 4 6
M  V30 17 1 9 10
M  V30 18 1 2 17
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04650

>  <SMILES>
[H][C@]12CS[C@]([H])(CCCCC(O)=O)[C@@]1([H])NC(=O)N2

>  <SYNONYMS>


$$$$
DB04651
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 S -3.4999 3.0925 4.3967 0
M  V30 2 C -1.9517 2.1425 4.405 0 CFG=2
M  V30 3 C -3.2219 3.725 6.0674 0
M  V30 4 C -0.9596 3.0454 5.1523 0 CFG=2
M  V30 5 C -1.5528 1.7147 2.9911 0
M  V30 6 C -1.7068 3.8693 6.2314 0 CFG=1
M  V30 7 N -0.3138 4.0619 4.3453 0
M  V30 8 C -0.2851 0.8536 2.9788 0
M  V30 9 N -1.2558 5.2248 5.9922 0
M  V30 10 C -0.4714 5.3234 4.8677 0
M  V30 11 C 0.0662 0.4205 1.5554 0
M  V30 12 O 0.0149 6.3458 4.4243 0
M  V30 13 C 1.3258 -0.4409 1.5217 0
M  V30 14 C 1.6553 -0.879 0.1009 0
M  V30 15 O 2.8468 -1.6413 0.1213 0
M  V30 16 P 3.3119 -2.441 -1.1866 0 CFG=1
M  V30 17 O 4.5417 -3.2739 -1.0443 0
M  V30 18 O 2.0163 -3.2381 -1.6919 0
M  V30 19 O 3.4239 -1.3106 -2.3174 0
M  V30 20 C 2.1921 -4.3977 -2.4972 0
M  V30 21 C 1.2816 -4.3298 -3.7236 0 CFG=1
M  V30 22 O -0.0717 -4.0732 -3.2981 0
M  V30 23 C 1.6696 -3.2221 -4.7009 0 CFG=1
M  V30 24 C -0.6459 -3.0751 -4.1706 0 CFG=2
M  V30 25 O 2.5851 -3.6579 -5.7049 0
M  V30 26 C 0.3345 -2.8544 -5.3234 0 CFG=2
M  V30 27 N -1.0121 -1.9411 -3.345 0
M  V30 28 O 0.0509 -3.7759 -6.3953 0
M  V30 29 C -0.4032 -0.7219 -3.198 0
M  V30 30 C -2.1395 -1.927 -2.5551 0
M  V30 31 N 0.751 -0.2837 -3.7353 0
M  V30 32 C -1.2534 0.0013 -2.3708 0
M  V30 33 N -2.3181 -0.7681 -1.961 0
M  V30 34 C 0.9596 1.0209 -3.4474 0
M  V30 35 C -0.8968 1.3319 -2.0939 0
M  V30 36 N 0.2282 1.8267 -2.6553 0
M  V30 37 N -1.6392 2.1551 -1.2807 0
M  V30 38 H -2.1423 1.2483 5.0111 0
M  V30 39 H -3.6058 2.9791 6.7708 0
M  V30 40 H -3.7633 4.662 6.2278 0
M  V30 41 H -0.1573 2.4482 5.6008 0
M  V30 42 H -1.4058 2.5898 2.3453 0
M  V30 43 H -2.3709 1.1335 2.545 0
M  V30 44 H -1.4 3.5968 7.2467 0
M  V30 45 H 0.2714 3.9159 3.5338 0
M  V30 46 H -0.4376 -0.0323 3.6067 0
M  V30 47 H 0.5566 1.4112 3.4042 0
M  V30 48 H -1.4794 6.0472 6.5369 0
M  V30 49 H 0.2194 1.3103 0.9335 0
M  V30 50 H -0.7729 -0.138 1.1235 0
M  V30 51 H 1.1997 -1.3273 2.1556 0
M  V30 52 H 2.1761 0.1113 1.9408 0
M  V30 53 H 1.8067 -0.0038 -0.5375 0
M  V30 54 H 0.8356 -1.479 -0.3055 0
M  V30 55 H 2.5618 -0.8967 -2.5063 0
M  V30 56 H 3.2342 -4.5195 -2.8087 0
M  V30 57 H 1.9134 -5.2551 -1.8765 0
M  V30 58 H 1.2973 -5.304 -4.2273 0
M  V30 59 H 2.1004 -2.3607 -4.1927 0
M  V30 60 H -1.5856 -3.4892 -4.5571 0
M  V30 61 H 3.4761 -3.6738 -5.3073 0
M  V30 62 H 0.3126 -1.8559 -5.7661 0
M  V30 63 H 0.9171 -3.9331 -6.8287 0
M  V30 64 H -2.7891 -2.7895 -2.4611 0
M  V30 65 H 1.8406 1.4748 -3.8951 0
M  V30 66 H -2.5072 1.8136 -0.8912 0
M  V30 67 H -1.3496 3.1141 -1.1697 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 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 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 2 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 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 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 2 34 36
M  V30 36 1 35 37
M  V30 37 1 4 6
M  V30 38 1 9 10
M  V30 39 1 24 26
M  V30 40 1 32 33
M  V30 41 1 35 36
M  V30 42 1 2 38
M  V30 43 1 3 39
M  V30 44 1 3 40
M  V30 45 1 4 41
M  V30 46 1 5 42
M  V30 47 1 5 43
M  V30 48 1 6 44
M  V30 49 1 7 45
M  V30 50 1 8 46
M  V30 51 1 8 47
M  V30 52 1 9 48
M  V30 53 1 11 49
M  V30 54 1 11 50
M  V30 55 1 13 51
M  V30 56 1 13 52
M  V30 57 1 14 53
M  V30 58 1 14 54
M  V30 59 1 19 55
M  V30 60 1 20 56
M  V30 61 1 20 57
M  V30 62 1 21 58
M  V30 63 1 23 59
M  V30 64 1 24 60
M  V30 65 1 25 61
M  V30 66 1 26 62
M  V30 67 1 28 63
M  V30 68 1 30 64
M  V30 69 1 34 65
M  V30 70 1 37 66
M  V30 71 1 37 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 4 6 16 21 23 24 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04651

>  <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1

>  <SYNONYMS>


$$$$
DB04652
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 0.1608 0.2412 6.5305 0
M  V30 2 C 0.2087 -0.1217 5.358 0
M  V30 3 C -1.0299 -0.1348 4.5464 0
M  V30 4 C 1.4714 -0.6427 4.7248 0
M  V30 5 C -1.0155 -0.465 3.2426 0
M  V30 6 C 1.5107 -0.2702 3.25 0
M  V30 7 C 0.2667 -0.7551 2.4471 0 CFG=2
M  V30 8 C -2.3165 -0.6126 2.4915 0
M  V30 9 C 0.2189 0.0464 1.0834 0 CFG=1
M  V30 10 C 0.3531 -2.2875 2.267 0
M  V30 11 C -2.3182 0.1905 1.1995 0
M  V30 12 C 1.4702 -0.1138 0.1684 0 CFG=1
M  V30 13 C -1.1192 -0.1608 0.304 0 CFG=1
M  V30 14 O 1.7194 -1.4809 -0.1223 0
M  V30 15 C 1.3685 0.6718 -1.1582 0
M  V30 16 C -1.1034 0.7312 -0.9452 0 CFG=1
M  V30 17 C 0.0524 0.414 -1.9193 0 CFG=1
M  V30 18 C -2.3317 0.7585 -1.8443 0
M  V30 19 C -0.2701 1.4379 -3.0403 0 CFG=2
M  V30 20 C 0.0113 -1.0245 -2.4931 0
M  V30 21 C -1.8192 1.4186 -3.1338 0
M  V30 22 C 0.4086 1.1924 -4.3866 0
M  V30 23 O -0.1923 0.7615 -5.374 0
M  V30 24 C 1.8986 1.4993 -4.4827 0
M  V30 25 O 2.3161 1.6215 -5.8342 0
M  V30 26 H -1.9435 0.0757 5.0918 0
M  V30 27 H 2.3288 -0.1886 5.2337 0
M  V30 28 H 1.5201 -1.726 4.8731 0
M  V30 29 H 1.5864 0.8242 3.1812 0
M  V30 30 H 2.4327 -0.6715 2.8124 0
M  V30 31 H -3.1679 -0.2942 3.1057 0
M  V30 32 H -2.481 -1.6733 2.2655 0
M  V30 33 H 0.22 1.113 1.3661 0
M  V30 34 H 1.3576 -2.6096 1.9757 0
M  V30 35 H 0.1229 -2.8156 3.2007 0
M  V30 36 H -0.3486 -2.6569 1.5129 0
M  V30 37 H -2.3089 1.2628 1.4362 0
M  V30 38 H -3.2559 -0.0071 0.667 0
M  V30 39 H 2.3512 0.2583 0.7034 0
M  V30 40 H -1.2189 -1.2102 0.0082 0
M  V30 41 H 2.5717 -1.5417 -0.5876 0
M  V30 42 H 2.2234 0.417 -1.7933 0
M  V30 43 H 1.4523 1.7423 -0.9288 0
M  V30 44 H -0.9727 1.7665 -0.5857 0
M  V30 45 H -3.1553 1.3326 -1.4077 0
M  V30 46 H -2.7023 -0.2521 -2.0484 0
M  V30 47 H 0.0228 2.4488 -2.7232 0
M  V30 48 H -0.8381 -1.1797 -3.1668 0
M  V30 49 H -0.067 -1.7926 -1.7212 0
M  V30 50 H 0.9186 -1.2371 -3.0698 0
M  V30 51 H -2.1942 2.4462 -3.2109 0
M  V30 52 H -2.2013 0.8759 -4.0043 0
M  V30 53 H 2.1174 2.4405 -3.9725 0
M  V30 54 H 2.463 0.6847 -4.025 0
M  V30 55 H 1.6915 1.0807 -6.3604 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 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 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 13
M  V30 27 1 16 17
M  V30 28 1 19 21
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 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 19 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 24 53
M  V30 57 1 24 54
M  V30 58 1 25 55
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>
DB04652

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

>  <SYNONYMS>
(11β)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11β,21-dihydroxyprogesterone; 17-deoxycortisol; Kendall's compound B; Reichstein's substance H

$$$$
DB04654
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 -3.8308 -2.1094 1.5622 0
M  V30 2 C -2.8176 -2.5501 2.0942 0
M  V30 3 C -1.4348 -1.9685 1.9241 0
M  V30 4 C -1.4198 -0.7549 0.9982 0
M  V30 5 C -0.0031 -0.1943 0.8416 0
M  V30 6 C 0.0509 1.1184 0.0296 0
M  V30 7 C -0.3751 0.9578 -1.4389 0
M  V30 8 C 1.4639 1.7284 0.0693 0
M  V30 9 C 0.6727 0.2191 -2.2718 0
M  V30 10 C 2.4525 0.971 -0.8186 0
M  V30 11 N 1.9817 0.872 -2.2011 0
M  V30 12 H -2.8725 -3.4333 2.7539 0
M  V30 13 H -0.7911 -2.7605 1.5268 0
M  V30 14 H -1.068 -1.6961 2.9195 0
M  V30 15 H -2.0837 0.0212 1.3982 0
M  V30 16 H -1.8229 -1.0468 0.0223 0
M  V30 17 H 0.4055 -0.0012 1.842 0
M  V30 18 H 0.6367 -0.96 0.3892 0
M  V30 19 H -0.6346 1.8296 0.5092 0
M  V30 20 H -1.3406 0.4492 -1.521 0
M  V30 21 H -0.5255 1.9573 -1.8695 0
M  V30 22 H 1.4079 2.7712 -0.2708 0
M  V30 23 H 1.8398 1.7593 1.0987 0
M  V30 24 H 0.7579 -0.8263 -1.9547 0
M  V30 25 H 0.3504 0.1976 -3.3188 0
M  V30 26 H 2.6471 -0.0305 -0.4187 0
M  V30 27 H 3.4147 1.4951 -0.8139 0
M  V30 28 H 1.8994 1.8127 -2.5882 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 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 11
M  V30 12 1 2 12
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 4 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 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 10 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04654

>  <SMILES>
O=CCCCC1CCNCC1

>  <SYNONYMS>


$$$$
DB04655
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 Cl 4.4643 0.6484 -1.4594 0
M  V30 2 C 3.2931 0.0511 -0.3383 0
M  V30 3 C 3.6532 -0.5799 0.8562 0
M  V30 4 C 1.9408 0.2161 -0.6598 0
M  V30 5 Cl 5.2993 -0.8193 1.3208 0
M  V30 6 C 2.6594 -1.0441 1.7214 0
M  V30 7 C 0.9326 -0.2424 0.2039 0
M  V30 8 C 1.3101 -0.8777 1.397 0
M  V30 9 C -0.4852 -0.0674 -0.139 0
M  V30 10 C -1.1456 -0.8989 -1.0428 0
M  V30 11 C -1.2755 0.9425 0.4043 0
M  V30 12 N -2.4329 -0.7397 -1.3855 0
M  V30 13 N -0.4925 -1.9245 -1.7075 0
M  V30 14 N -2.5794 1.1021 0.0855 0
M  V30 15 C -0.7265 1.9391 1.3862 0
M  V30 16 C -3.1006 0.2539 -0.8007 0
M  V30 17 N -4.4121 0.419 -1.1328 0
M  V30 18 H 1.6661 0.7035 -1.5948 0
M  V30 19 H 2.9284 -1.538 2.6526 0
M  V30 20 H 0.5508 -1.2494 2.0845 0
M  V30 21 H -1.0948 -2.4325 -2.3433 0
M  V30 22 H 0.2179 -2.4456 -1.2162 0
M  V30 23 H -0.4276 1.4404 2.313 0
M  V30 24 H -1.4836 2.6886 1.6413 0
M  V30 25 H 0.1314 2.4684 0.9604 0
M  V30 26 H -4.8075 -0.2005 -1.8168 0
M  V30 27 H -4.9123 1.18 -0.7092 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 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 2 12 16
M  V30 16 1 16 17
M  V30 17 1 7 8
M  V30 18 1 14 16
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 8 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 24 1 15 23
M  V30 25 1 15 24
M  V30 26 1 15 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04655

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

>  <SYNONYMS>


$$$$
DB04656
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 O 5.0765 0.475 2.0599 0
M  V30 2 C 4.5251 0.3204 0.9792 0
M  V30 3 O 4.8073 -0.7486 0.2133 0
M  V30 4 C 3.4505 1.253 0.4024 0 CFG=1
M  V30 5 O 3.3964 2.4494 1.1938 0
M  V30 6 C 3.7978 1.6683 -1.0271 0
M  V30 7 C 2.0791 0.5648 0.483 0
M  V30 8 C 2.695 2.526 -1.6358 0 CFG=1
M  V30 9 C 0.9481 1.3937 -0.16 0 CFG=1
M  V30 10 O 3.0041 2.8072 -3.008 0
M  V30 11 C 1.3378 1.807 -1.5912 0 CFG=1
M  V30 12 C -0.3934 0.6246 -0.1676 0
M  V30 13 O 0.3468 2.6862 -2.1334 0
M  V30 14 C -0.9408 0.3367 1.2364 0
M  V30 15 C -2.3237 -0.3153 1.1886 0
M  V30 16 O -2.2 -1.6033 0.5859 0
M  V30 17 C -3.3444 -2.3395 0.4492 0
M  V30 18 C -4.6222 -1.9578 0.8607 0
M  V30 19 C -3.1679 -3.5831 -0.1637 0
M  V30 20 C -5.71 -2.8137 0.6589 0
M  V30 21 C -4.2528 -4.4381 -0.3656 0
M  V30 22 C -5.5258 -4.0522 0.0465 0
M  V30 23 H 5.485 -1.244 0.721 0
M  V30 24 H 3.6078 2.1912 2.1137 0
M  V30 25 H 4.738 2.2353 -1.0434 0
M  V30 26 H 3.9705 0.7921 -1.6656 0
M  V30 27 H 2.1262 -0.4196 -7.0E-4 0
M  V30 28 H 1.84 0.387 1.5387 0
M  V30 29 H 2.6185 3.495 -1.1278 0
M  V30 30 H 0.7951 2.3083 0.4295 0
M  V30 31 H 3.8167 3.3442 -3.0103 0
M  V30 32 H 1.3642 0.9266 -2.246 0
M  V30 33 H -1.1438 1.2104 -0.7127 0
M  V30 34 H -0.2712 -0.3164 -0.7185 0
M  V30 35 H 0.7351 3.016 -2.9681 0
M  V30 36 H -1.0056 1.2716 1.8048 0
M  V30 37 H -0.2572 -0.3347 1.767 0
M  V30 38 H -2.6943 -0.4209 2.2154 0
M  V30 39 H -3.0092 0.316 0.6105 0
M  V30 40 H -4.8079 -1.0029 1.3404 0
M  V30 41 H -2.1756 -3.8865 -0.4875 0
M  V30 42 H -6.7035 -2.511 0.9804 0
M  V30 43 H -4.1022 -5.4017 -0.8444 0
M  V30 44 H -6.3732 -4.7146 -0.1094 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 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 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 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 9 11
M  V30 23 1 21 22
M  V30 24 1 3 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 7 28
M  V30 30 1 8 29
M  V30 31 1 9 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 14 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 15 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 45 1 22 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04656

>  <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CCCOC2=CC=CC=C2)[C@@]1([H])O)C(O)=O

>  <SYNONYMS>


$$$$
DB04657
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 S 1.1316 -2.0215 0.889 0
M  V30 2 C 0.3955 -1.379 -0.5652 0
M  V30 3 C 1.6114 -3.6555 0.2799 0
M  V30 4 C 0.5692 -1.936 -1.7892 0
M  V30 5 C -0.4978 -0.1614 -0.3706 0
M  V30 6 C 2.2728 -3.4743 -1.0695 0
M  V30 7 O 1.3393 -3.0558 -2.0645 0
M  V30 8 C -0.0453 -1.3896 -3.0526 0
M  V30 9 O -1.4391 0.0641 -1.1236 0
M  V30 10 N -0.1358 0.6099 0.7183 0
M  V30 11 C -0.7246 1.8062 1.1697 0
M  V30 12 C -1.6757 2.5276 0.4464 0
M  V30 13 C -0.3028 2.2979 2.412 0
M  V30 14 C -2.2044 3.7163 0.9606 0
M  V30 15 C -0.8308 3.4853 2.9257 0
M  V30 16 C -1.7834 4.1946 2.1992 0
M  V30 17 H 0.7173 -4.2829 0.2033 0
M  V30 18 H 2.3023 -4.1108 0.995 0
M  V30 19 H 2.6746 -4.4372 -1.4033 0
M  V30 20 H 3.1175 -2.774 -1.0389 0
M  V30 21 H -1.0907 -1.7019 -3.1376 0
M  V30 22 H 0.4849 -1.7688 -3.9339 0
M  V30 23 H 0.0228 -0.2985 -3.1039 0
M  V30 24 H 0.6186 0.2343 1.2824 0
M  V30 25 H -2.0247 2.1948 -0.5259 0
M  V30 26 H 0.4376 1.7614 2.9995 0
M  V30 27 H -2.9464 4.2668 0.3875 0
M  V30 28 H -0.4989 3.8546 3.8926 0
M  V30 29 H -2.1972 5.1181 2.5956 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 5 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 2 13 15
M  V30 15 2 14 16
M  V30 16 1 6 7
M  V30 17 1 15 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 8 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 15 28
M  V30 30 1 16 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04657

>  <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

>  <SYNONYMS>
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin; 2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide; 2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin; 5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin; 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide; 5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin; 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide; Carbathiin; Carboxine; Oxatin

$$$$
DB04658
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 -0.1592 -1.6728 -2.0714 0
M  V30 2 C -0.2054 -0.8223 -0.9536 0 CFG=1
M  V30 3 N -0.4951 -1.6099 0.2362 0
M  V30 4 C 1.1476 -0.0712 -0.8127 0 CFG=1
M  V30 5 C -1.4198 0.1074 -1.0142 0
M  V30 6 C -0.8061 -0.562 1.232 0 CFG=2
M  V30 7 O 1.4656 0.6672 -2.0021 0
M  V30 8 C 1.1127 0.8918 0.3805 0 CFG=1
M  V30 9 C -1.8173 0.2903 0.4548 0
M  V30 10 C 0.4797 0.2193 1.6112 0 CFG=1
M  V30 11 O 2.4384 1.3366 0.7081 0
M  V30 12 O 0.1914 1.2116 2.598 0
M  V30 13 H -0.8317 -2.349 -1.8715 0
M  V30 14 H 0.327 -2.1415 0.5213 0
M  V30 15 H 1.9649 -0.7937 -0.692 0
M  V30 16 H -2.2486 -0.3423 -1.575 0
M  V30 17 H -1.1945 1.0664 -1.4925 0
M  V30 18 H -1.2692 -0.9822 2.131 0
M  V30 19 H 1.2604 0.0563 -2.7396 0
M  V30 20 H 0.5652 1.8068 0.1234 0
M  V30 21 H -2.8345 -0.0928 0.6028 0
M  V30 22 H -1.813 1.3434 0.7531 0
M  V30 23 H 1.201 -0.4694 2.0691 0
M  V30 24 H 2.8182 1.6509 -0.137 0
M  V30 25 H 1.02 1.7195 2.7057 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 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 6 9
M  V30 13 1 8 10
M  V30 14 1 1 13
M  V30 15 1 3 14
M  V30 16 1 4 15
M  V30 17 1 5 16
M  V30 18 1 5 17
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 9 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04658

>  <SMILES>
O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O

>  <SYNONYMS>


$$$$
DB04659
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 3.6825 1.2263 0.4086 0
M  V30 2 O 3.7291 0.2045 -0.6184 0
M  V30 3 O 4.5919 1.2297 1.533 0
M  V30 4 O 2.1371 1.3511 0.95 0
M  V30 5 O 3.8534 2.6438 -0.3519 0
M  V30 6 N 1.2715 2.0547 0.063 0
M  V30 7 C 0.0442 1.6324 0.1653 0
M  V30 8 S -0.498 0.3192 1.2051 0
M  V30 9 C -1.0439 2.2849 -0.6651 0
M  V30 10 C 0.2525 -1.0988 0.3006 0 CFG=1
M  V30 11 C -1.535 3.575 -0.0549 0
M  V30 12 C 0.9888 -2.0316 1.2771 0 CFG=2
M  V30 13 C -0.861 -1.8366 -0.4559 0
M  V30 14 C -2.5639 3.5645 0.8971 0
M  V30 15 C -0.948 4.7982 -0.4078 0
M  V30 16 O 2.1272 -1.3668 1.8445 0
M  V30 17 C 1.4909 -3.2886 0.5563 0 CFG=1
M  V30 18 C -0.328 -3.0882 -1.1795 0 CFG=1
M  V30 19 C -3.0026 4.7558 1.4769 0
M  V30 20 C -1.3892 5.988 0.1733 0
M  V30 21 O 2.0873 -4.1659 1.5259 0
M  V30 22 C 0.3545 -4.0205 -0.1666 0 CFG=1
M  V30 23 C -1.4478 -3.7909 -1.9549 0
M  V30 24 C -2.4164 5.9667 1.1145 0
M  V30 25 O 0.9211 -5.1582 -0.8266 0
M  V30 26 O -2.3975 -4.3439 -1.0558 0
M  V30 27 H 2.9345 2.9616 -0.5021 0
M  V30 28 H -0.6393 2.4824 -1.6661 0
M  V30 29 H -1.8872 1.6001 -0.8151 0
M  V30 30 H 0.9757 -0.7078 -0.4238 0
M  V30 31 H 0.3397 -2.3221 2.1131 0
M  V30 32 H -1.6567 -2.1329 0.2411 0
M  V30 33 H -1.3163 -1.1635 -1.1941 0
M  V30 34 H -3.0305 2.6289 1.1987 0
M  V30 35 H -0.1415 4.835 -1.1365 0
M  V30 36 H 2.6266 -2.0692 2.3104 0
M  V30 37 H 2.295 -3.0315 -0.1447 0
M  V30 38 H 0.4154 -2.77 -1.9235 0
M  V30 39 H -3.8001 4.7387 2.2156 0
M  V30 40 H -0.9293 6.9327 -0.1054 0
M  V30 41 H 2.2842 -4.9856 1.0292 0
M  V30 42 H -0.3564 -4.402 0.5771 0
M  V30 43 H -1.9616 -3.0834 -2.6145 0
M  V30 44 H -1.0466 -4.6003 -2.5731 0
M  V30 45 H -2.7574 6.8934 1.5688 0
M  V30 46 H 0.1898 -5.7875 -0.9696 0
M  V30 47 H -3.1292 -4.6994 -1.592 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 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 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 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 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 18 22
M  V30 27 1 20 24
M  V30 28 1 5 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 10 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 16 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 22 42
M  V30 44 1 23 43
M  V30 45 1 23 44
M  V30 46 1 24 45
M  V30 47 1 25 46
M  V30 48 1 26 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 12 17 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04659

>  <SMILES>
OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <SYNONYMS>


$$$$
DB04660
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 P 0.2375 -0.2375 1.0295 0 CFG=1
M  V30 2 O -0.3822 -1.5749 1.3342 0
M  V30 3 O 1.794 -0.2321 1.4655 0
M  V30 4 O 0.4121 -0.1642 -0.5821 0
M  V30 5 O -0.4171 1.0431 1.4721 0 CHG=-1
M  V30 6 C 2.5254 -1.4297 1.2726 0
M  V30 7 C 0.7144 1.0915 -1.1504 0
M  V30 8 C 2.8312 -2.1273 2.6008 0 CFG=2
M  V30 9 C -0.2612 1.3958 -2.2908 0
M  V30 10 O 3.548 -3.3418 2.3193 0
M  V30 11 C 1.5918 -2.482 3.4294 0
M  V30 12 N -1.7431 1.6269 -1.9035 0 CHG=1
M  V30 13 O 0.7749 -3.4034 2.7028 0
M  V30 14 C -2.3507 0.3819 -1.2475 0
M  V30 15 C -2.5231 1.9236 -3.1711 0
M  V30 16 C -1.8828 2.8016 -0.9449 0
M  V30 17 H 3.4694 -1.1663 0.7817 0
M  V30 18 H 2.019 -2.1083 0.5756 0
M  V30 19 H 0.7473 1.9025 -0.4184 0
M  V30 20 H 1.7241 1.0161 -1.5687 0
M  V30 21 H 3.4816 -1.4849 3.2047 0
M  V30 22 H 0.0634 2.303 -2.814 0
M  V30 23 H -0.2653 0.564 -3.0058 0
M  V30 24 H 2.8429 -4.0037 2.1556 0
M  V30 25 H 1.8969 -2.9945 4.3477 0
M  V30 26 H 1.0045 -1.6018 3.709 0
M  V30 27 H 0.1793 -2.8255 2.1454 0
M  V30 28 H -3.4409 0.4818 -1.2757 0
M  V30 29 H -2.0431 -0.4987 -1.8175 0
M  V30 30 H -2.0435 0.3233 -0.2086 0
M  V30 31 H -2.4517 1.0568 -3.8351 0
M  V30 32 H -3.568 2.1148 -2.9071 0
M  V30 33 H -2.0897 2.8076 -3.6488 0
M  V30 34 H -2.947 2.9498 -0.7358 0
M  V30 35 H -1.3491 2.5977 -0.0215 0
M  V30 36 H -1.4671 3.6892 -1.4313 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 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 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 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 13 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 15 33
M  V30 33 1 16 34
M  V30 34 1 16 35
M  V30 35 1 16 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04660

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

>  <SYNONYMS>
(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate; alpha-Glycerophosphorylcholine; Choline alphoscerate; Choline glycerophosphate; Cholini glycerophosphas; Glicerofosfato de colina; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; glycerol-3-phosphocholine; Glycerophosphate de choline; Glycerophosphocholine; Glycerophosphorylcholine; GPCho; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; sn-3-GPC; sn-Glycero-3-phosphocholine

$$$$
DB04662
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 2.0435 -3.5389 -0.8641 0
M  V30 2 C 3.3102 -3.0874 -1.1162 0
M  V30 3 C 3.5765 -1.7406 -1.4047 0
M  V30 4 C 4.3322 -4.0315 -1.061 0
M  V30 5 C 4.9093 -1.3652 -1.6396 0
M  V30 6 C 2.4754 -0.7125 -1.5323 0
M  V30 7 C 5.6497 -3.6409 -1.2904 0
M  V30 8 C 5.9386 -2.3083 -1.5779 0
M  V30 9 N 1.6154 -0.7777 -0.3701 0
M  V30 10 C 0.4534 -0.0379 -0.2746 0
M  V30 11 N -0.1549 -0.0451 0.9374 0
M  V30 12 C -0.1499 0.7088 -1.3014 0
M  V30 13 C -1.3025 0.6357 1.1354 0
M  V30 14 N 0.1873 0.9484 -2.6204 0
M  V30 15 C -1.3233 1.3643 -0.9735 0
M  V30 16 N -1.947 1.366 0.2119 0
M  V30 17 N -1.9078 0.5995 2.3635 0
M  V30 18 C -0.7689 1.7276 -3.0788 0
M  V30 19 N -1.7065 2.0073 -2.1194 0
M  V30 20 C -1.2667 0.0519 3.5478 0 CFG=1
M  V30 21 C -2.8934 2.8352 -2.2789 0
M  V30 22 C -1.6094 0.9493 4.7628 0
M  V30 23 C -1.7756 -1.3733 3.8266 0
M  V30 24 C -3.8528 2.2497 -3.3151 0
M  V30 25 C -2.5295 4.282 -2.6128 0
M  V30 26 O -1.1138 2.2744 4.5786 0
M  V30 27 C -1.3292 -2.4049 2.8004 0
M  V30 28 H 1.465 -2.7573 -0.7495 0
M  V30 29 H 4.0992 -5.0683 -0.8357 0
M  V30 30 H 5.1559 -0.3325 -1.8777 0
M  V30 31 H 1.9245 -0.9427 -2.4516 0
M  V30 32 H 2.8974 0.295 -1.6242 0
M  V30 33 H 6.4486 -4.3759 -1.2457 0
M  V30 34 H 6.9659 -2.0034 -1.7604 0
M  V30 35 H 2.0023 -1.0475 0.5275 0
M  V30 36 H -2.6729 1.2507 2.4514 0
M  V30 37 H -0.8301 2.1147 -4.0881 0
M  V30 38 H -0.1746 0.0565 3.4416 0
M  V30 39 H -3.4122 2.839 -1.3124 0
M  V30 40 H -2.6937 1.0121 4.9091 0
M  V30 41 H -1.1561 0.545 5.6741 0
M  V30 42 H -1.4095 -1.6989 4.8084 0
M  V30 43 H -2.8717 -1.3798 3.8799 0
M  V30 44 H -3.4123 2.2454 -4.3181 0
M  V30 45 H -4.1165 1.2166 -3.0631 0
M  V30 46 H -4.7786 2.8331 -3.3577 0
M  V30 47 H -2.0348 4.3607 -3.5869 0
M  V30 48 H -3.4266 4.9096 -2.6403 0
M  V30 49 H -1.8502 4.6975 -1.8602 0
M  V30 50 H -1.3411 2.7798 5.377 0
M  V30 51 H -0.2401 -2.4089 2.6933 0
M  V30 52 H -1.6397 -3.4058 3.1175 0
M  V30 53 H -1.779 -2.2178 1.8212 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 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 15 19
M  V30 19 1 17 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 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 7 8
M  V30 28 1 15 16
M  V30 29 1 18 19
M  V30 30 1 1 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 7 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 17 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 22 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 24 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 27 51
M  V30 54 1 27 52
M  V30 55 1 27 53
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>
DB04662

>  <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1

>  <SYNONYMS>


$$$$
DB04663
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 3.1791 0.7329 -0.2442 0
M  V30 2 O 3.9759 1.0703 -1.4548 0
M  V30 3 O 1.9016 1.6444 0.0617 0
M  V30 4 O 2.6655 -0.7756 -0.1938 0
M  V30 5 O 4.0341 0.8216 1.1035 0
M  V30 6 C 1.0067 1.2495 1.0879 0
M  V30 7 C -0.4355 1.3448 0.5728 0 CFG=1
M  V30 8 O -0.5191 0.793 -0.7661 0
M  V30 9 C -1.4019 0.526 1.426 0 CFG=1
M  V30 10 C -1.2845 -0.4197 -0.7309 0 CFG=1
M  V30 11 O -2.7392 1.0473 1.3278 0
M  V30 12 C -1.3352 -0.8379 0.745 0 CFG=2
M  V30 13 O -2.5995 -0.1074 -1.1851 0
M  V30 14 C -0.5348 -1.4761 -1.5783 0
M  V30 15 O -2.4492 -1.6576 1.0885 0
M  V30 16 O 0.6745 -1.6645 -1.6156 0
M  V30 17 O -1.3694 -2.1825 -2.3776 0
M  V30 18 H 2.1693 -1.0424 -1.0019 0
M  V30 19 H 4.9559 0.5616 0.9258 0
M  V30 20 H 1.2341 0.2354 1.4285 0
M  V30 21 H 1.1426 1.9128 1.9487 0
M  V30 22 H -0.7335 2.3962 0.4954 0
M  V30 23 H -1.1474 0.4932 2.4889 0
M  V30 24 H -2.9606 1.1206 0.3734 0
M  V30 25 H -0.4195 -1.3646 1.0365 0
M  V30 26 H -2.6656 -0.5226 -2.0671 0
M  V30 27 H -3.2263 -1.0609 1.0949 0
M  V30 28 H -0.7905 -2.811 -2.8612 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 10 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 10 12
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 7 22
M  V30 23 1 9 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 15 27
M  V30 28 1 17 28
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>
DB04663

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

>  <SYNONYMS>


$$$$
DB04664
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0792 0.0792 2.2216 0
M  V30 2 C 0.2206 1.4339 1.8789 0 CFG=1
M  V30 3 C -1.0785 -0.5866 1.4246 0 CFG=1
M  V30 4 O 0.9319 1.5086 0.6384 0
M  V30 5 C -1.0294 2.3311 1.7681 0 CFG=2
M  V30 6 C -2.3637 0.2353 1.212 0 CFG=2
M  V30 7 C -0.4759 -1.1369 0.1229 0
M  V30 8 C 2.311 1.1674 0.7945 0
M  V30 9 O -1.5979 2.5818 3.0592 0
M  V30 10 C -2.0505 1.6899 0.8156 0 CFG=2
M  V30 11 O -3.0802 0.201 2.4596 0
M  V30 12 O 0.6016 -2.0258 0.4297 0
M  V30 13 C 2.9458 1.1233 -0.5909 0
M  V30 14 O -1.6202 1.7495 -0.549 0
M  V30 15 C -4.4886 0.4078 2.3265 0 CFG=1
M  V30 16 C 4.427 0.7566 -0.5185 0
M  V30 17 O -5.1492 -0.8157 2.0032 0
M  V30 18 C -5.0091 1.0266 3.6386 0 CFG=2
M  V30 19 C 5.1289 0.795 -1.8802 0
M  V30 20 C -5.006 -1.8116 3.0334 0 CFG=1
M  V30 21 O -4.2362 2.2008 3.9509 0
M  V30 22 C -4.9386 -0.0036 4.7732 0 CFG=2
M  V30 23 C 4.6036 -0.2604 -2.8602 0
M  V30 24 C -5.6208 -1.3108 4.3496 0 CFG=2
M  V30 25 C -5.6812 -3.0914 2.5284 0
M  V30 26 O -5.5962 0.4986 5.9474 0
M  V30 27 C 5.4682 -0.397 -4.1339 0
M  V30 28 O -5.4686 -2.2616 5.4102 0
M  V30 29 O -7.0785 -2.8796 2.3348 0
M  V30 30 C 4.9956 -1.5859 -4.9914 0
M  V30 31 C 5.5091 0.8773 -4.9944 0
M  V30 32 C 3.6726 -1.3176 -5.7083 0
M  V30 33 C 4.1838 1.161 -5.699 0
M  V30 34 C 3.7248 -0.0333 -6.5304 0
M  V30 35 H 0.8496 1.8304 2.6858 0
M  V30 36 H -1.3424 -1.4642 2.0304 0
M  V30 37 H -0.7199 3.301 1.3584 0
M  V30 38 H -2.9693 -0.256 0.4395 0
M  V30 39 H -1.2223 -1.7053 -0.4405 0
M  V30 40 H -0.0778 -0.3629 -0.5326 0
M  V30 41 H 2.4072 0.1933 1.2856 0
M  V30 42 H 2.8014 1.9279 1.4129 0
M  V30 43 H -2.3237 3.2253 2.9393 0
M  V30 44 H -2.9701 2.282 0.8671 0
M  V30 45 H 1.0562 -1.642 1.2035 0
M  V30 46 H 2.3971 0.4013 -1.2066 0
M  V30 47 H 2.8177 2.0969 -1.0803 0
M  V30 48 H -0.6404 1.7814 -0.5658 0
M  V30 49 H -4.6877 1.1173 1.5163 0
M  V30 50 H 4.5411 -0.2394 -0.0738 0
M  V30 51 H 4.9382 1.4607 0.1498 0
M  V30 52 H -6.0493 1.3491 3.5118 0
M  V30 53 H 6.2011 0.6325 -1.7162 0
M  V30 54 H 5.0186 1.7977 -2.3079 0
M  V30 55 H -3.9426 -2.0449 3.1732 0
M  V30 56 H -3.3308 1.8788 4.1475 0
M  V30 57 H -3.8981 -0.1848 5.0699 0
M  V30 58 H 3.568 -0.0267 -3.1271 0
M  V30 59 H 4.5824 -1.2313 -2.3485 0
M  V30 60 H -6.695 -1.1153 4.2365 0
M  V30 61 H -5.2586 -3.396 1.565 0
M  V30 62 H -5.5552 -3.916 3.236 0
M  V30 63 H -5.5962 -0.2461 6.5798 0
M  V30 64 H 6.4945 -0.6146 -3.8088 0
M  V30 65 H -6.1656 -2.9338 5.2858 0
M  V30 66 H -7.1492 -2.1627 1.6753 0
M  V30 67 H 4.9031 -2.4875 -4.3744 0
M  V30 68 H 5.7643 -1.8042 -5.7443 0
M  V30 69 H 5.8052 1.747 -4.3991 0
M  V30 70 H 6.2895 0.757 -5.7577 0
M  V30 71 H 3.4366 -2.1621 -6.3661 0
M  V30 72 H 2.8575 -1.2535 -4.9782 0
M  V30 73 H 4.2967 2.0355 -6.3503 0
M  V30 74 H 3.4137 1.4166 -4.9619 0
M  V30 75 H 4.413 -0.1722 -7.3735 0
M  V30 76 H 2.7369 0.1719 -6.9581 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 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 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 20 24
M  V30 24 1 20 25
M  V30 25 1 22 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 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 6 10
M  V30 35 1 22 24
M  V30 36 1 33 34
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 8 42
M  V30 45 1 9 43
M  V30 46 1 10 44
M  V30 47 1 12 45
M  V30 48 1 13 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 18 52
M  V30 55 1 19 53
M  V30 56 1 19 54
M  V30 57 1 20 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 25 61
M  V30 64 1 25 62
M  V30 65 1 26 63
M  V30 66 1 27 64
M  V30 67 1 28 65
M  V30 68 1 29 66
M  V30 69 1 30 67
M  V30 70 1 30 68
M  V30 71 1 31 69
M  V30 72 1 31 70
M  V30 73 1 32 71
M  V30 74 1 32 72
M  V30 75 1 33 73
M  V30 76 1 33 74
M  V30 77 1 34 75
M  V30 78 1 34 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 10 15 18 20 22 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04664

>  <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

>  <SYNONYMS>
5-cyclohexyl-1-pentyl-beta-D-maltoside; CYMAL-5; CYMAL(R)-5

$$$$
DB04665
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 O 2.1742 1.288 -2.9804 0
M  V30 2 C 1.4277 1.0237 -2.0448 0
M  V30 3 O 1.4325 -0.2135 -1.4164 0
M  V30 4 C 0.4754 2.028 -1.5384 0
M  V30 5 C 0.562 -0.4868 -0.3433 0
M  V30 6 C -0.3554 1.7811 -0.5212 0
M  V30 7 C -0.3312 0.4772 0.1204 0
M  V30 8 C 0.6328 -1.7542 0.2297 0
M  V30 9 C -1.1741 0.1589 1.187 0
M  V30 10 C -0.2117 -2.0647 1.294 0
M  V30 11 C -1.1132 -1.1103 1.7717 0
M  V30 12 H 0.4897 2.9856 -2.0441 0
M  V30 13 H -1.0482 2.535 -0.1647 0
M  V30 14 H 1.3366 -2.4897 -0.148 0
M  V30 15 H -1.8825 0.8875 1.5733 0
M  V30 16 H -0.1687 -3.0496 1.7523 0
M  V30 17 H -1.7709 -1.3559 2.6024 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 2 8 10
M  V30 10 2 9 11
M  V30 11 1 6 7
M  V30 12 1 10 11
M  V30 13 1 4 12
M  V30 14 1 6 13
M  V30 15 1 8 14
M  V30 16 1 9 15
M  V30 17 1 10 16
M  V30 18 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04665

>  <SMILES>
O=C1OC2=CC=CC=C2C=C1

>  <SYNONYMS>
1,2-benzopyrone; 2H-1-benzopyran-2-one; 2H-benzo(b)pyran-2-one; Coumarinic lactone; Cumarin

$$$$
DB04669
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.326 3.9179 5.3901 0
M  V30 2 C 0.1767 2.3619 4.3276 0
M  V30 3 C -0.0156 2.4826 2.9495 0
M  V30 4 C 0.2597 1.1081 4.9239 0
M  V30 5 C -0.1227 1.3421 2.1324 0
M  V30 6 C 0.1435 -0.0342 4.1365 0
M  V30 7 C -0.3217 1.4779 0.6746 0
M  V30 8 C -0.0474 0.0811 2.7557 0
M  V30 9 N -1.183 2.4569 0.3127 0
M  V30 10 C 0.3533 0.6403 -0.2311 0
M  V30 11 C -1.4146 2.5979 -1.0264 0
M  V30 12 C 0.1493 0.7382 -1.6065 0
M  V30 13 N -0.8043 1.7985 -1.9916 0 CHG=1
M  V30 14 N -2.2632 3.5329 -1.5877 0
M  V30 15 N 0.7308 -0.0351 -2.5775 0
M  V30 16 N -1.3 2.2497 -3.2887 0
M  V30 17 C -2.1672 3.2892 -2.9477 0
M  V30 18 C 1.6555 -1.1342 -2.3354 0
M  V30 19 C 0.9782 -2.3014 -1.663 0
M  V30 20 C 1.5702 -2.9179 -0.5537 0
M  V30 21 C -0.23 -2.822 -2.1419 0
M  V30 22 C 0.9153 -3.9806 0.048 0
M  V30 23 C -0.8089 -3.8878 -1.4715 0
M  V30 24 N -0.2693 -4.4608 -0.3777 0
M  V30 25 H -0.0832 3.477 2.5107 0
M  V30 26 H 0.4046 1.0111 5.9975 0
M  V30 27 H 0.1913 -1.017 4.6016 0
M  V30 28 H -0.1608 -0.8378 2.1824 0
M  V30 29 H 1.0525 -0.0921 0.1615 0
M  V30 30 H 0.5028 0.1393 -3.548 0
M  V30 31 H -1.0608 1.8888 -4.2073 0
M  V30 32 H -2.683 3.8129 -3.7433 0
M  V30 33 H 2.0594 -1.4787 -3.2949 0
M  V30 34 H 2.5095 -0.7757 -1.7481 0
M  V30 35 H 2.5268 -2.591 -0.157 0
M  V30 36 H -0.7184 -2.4176 -3.0219 0
M  V30 37 H 1.3381 -4.49 0.9104 0
M  V30 38 H -1.7466 -4.3243 -1.8062 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 9 11
M  V30 11 2 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 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 6 8
M  V30 25 1 12 13
M  V30 26 1 16 17
M  V30 27 1 23 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 10 29
M  V30 33 1 15 30
M  V30 34 1 16 31
M  V30 35 1 17 32
M  V30 36 1 18 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 23 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04669

>  <SMILES>
BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1

>  <SYNONYMS>


$$$$
DB04671
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.407 -2.8156 -1.7199 0
M  V30 2 C 0.8348 -2.1528 -0.2326 0
M  V30 3 C 1.5558 -1.3116 -2.7518 0
M  V30 4 N -0.32 -1.5288 -0.2048 0 CHG=1
M  V30 5 N 1.6001 -2.3325 0.8148 0
M  V30 6 C 0.7245 -1.3857 -4.0473 0 CFG=2
M  V30 7 C -0.9809 -0.9264 0.9553 0
M  V30 8 N 1.0475 -0.2544 -4.938 0
M  V30 9 C -0.7784 -1.3673 -3.7337 0
M  V30 10 C -0.3606 0.4352 1.2282 0
M  V30 11 O -1.2715 -1.1904 -2.6241 0
M  V30 12 O -1.5499 -1.5812 -4.8149 0
M  V30 13 C -1.002 1.1114 2.4441 0
M  V30 14 C -0.2746 2.4005 2.8439 0 CFG=2
M  V30 15 N 1.1031 2.0652 3.2842 0
M  V30 16 C -1.0247 3.1195 3.9705 0
M  V30 17 O -0.6295 3.2582 5.1174 0
M  V30 18 O -2.2132 3.614 3.5789 0
M  V30 19 H 1.2859 -0.4264 -2.1641 0
M  V30 20 H 2.6185 -1.215 -3.0014 0
M  V30 21 H -0.8162 -1.4769 -1.102 0
M  V30 22 H 1.3696 -1.9824 1.7314 0
M  V30 23 H 2.4635 -2.8466 0.6894 0
M  V30 24 H 0.943 -2.3214 -4.5755 0
M  V30 25 H -2.0473 -0.8303 0.7259 0
M  V30 26 H -0.8814 -1.5969 1.8154 0
M  V30 27 H 2.0149 -0.3077 -5.2559 0
M  V30 28 H 0.9323 0.6432 -4.4702 0
M  V30 29 H 0.7169 0.311 1.3809 0
M  V30 30 H -0.4746 1.0768 0.3457 0
M  V30 31 H -2.4862 -1.4964 -4.5442 0
M  V30 32 H -2.0526 1.3303 2.215 0
M  V30 33 H -1.0162 0.4163 3.2945 0
M  V30 34 H -0.2025 3.0869 1.9927 0
M  V30 35 H 1.6083 2.949 3.4109 0
M  V30 36 H 1.039 1.7145 4.2479 0
M  V30 37 H -2.5683 4.0684 4.3745 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 6 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 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 3 19
M  V30 19 1 3 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 7 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 10 29
M  V30 29 1 10 30
M  V30 30 1 12 31
M  V30 31 1 13 32
M  V30 32 1 13 33
M  V30 33 1 14 34
M  V30 34 1 15 35
M  V30 35 1 15 36
M  V30 36 1 18 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04671

>  <SMILES>
N[C@@H](CS\C(N)=N\CCC[C@H]([NH3+])C(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04672
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 P 0.1618 3.3219 -1.2143 0
M  V30 2 O -0.2359 2.7797 0.1129 0
M  V30 3 O 0.7844 2.3122 -2.2836 0
M  V30 4 O -1.0207 4.0389 -2.0103 0
M  V30 5 O 1.2519 4.4843 -1.1456 0
M  V30 6 C 0.0733 1.1061 -2.5304 0
M  V30 7 C 1.0091 -0.0843 -2.3146 0 CFG=1
M  V30 8 O 1.4074 -0.1418 -0.9237 0
M  V30 9 C 0.3652 -1.3975 -2.5896 0
M  V30 10 C 1.3041 -1.5088 -0.4769 0 CFG=2
M  V30 11 C 0.5284 -2.2032 -1.5411 0
M  V30 12 N 0.6119 -1.597 0.7995 0
M  V30 13 C 0.8992 -2.6969 1.5936 0
M  V30 14 C -0.3064 -0.6426 1.1962 0
M  V30 15 O 1.6836 -3.5908 1.281 0
M  V30 16 N 0.2355 -2.7567 2.79 0
M  V30 17 C -0.9576 -0.7053 2.364 0
M  V30 18 C -0.6779 -1.8546 3.2534 0
M  V30 19 C -1.9446 0.3122 2.8319 0
M  V30 20 O -1.2357 -1.9919 4.3368 0
M  V30 21 H -1.4418 4.7233 -1.4608 0
M  V30 22 H 2.0265 4.2028 -0.6258 0
M  V30 23 H -0.801 1.0376 -1.8727 0
M  V30 24 H -0.2832 1.1351 -3.5653 0
M  V30 25 H 1.9211 0.036 -2.9104 0
M  V30 26 H -0.1262 -1.6624 -3.5142 0
M  V30 27 H 2.3152 -1.9245 -0.399 0
M  V30 28 H 0.1961 -3.2284 -1.4729 0
M  V30 29 H -0.4789 0.1862 0.5167 0
M  V30 30 H 0.4359 -3.5478 3.3808 0
M  V30 31 H -1.6114 0.7671 3.7705 0
M  V30 32 H -2.9234 -0.1498 2.997 0
M  V30 33 H -2.0769 1.1172 2.1011 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 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 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 2 18 20
M  V30 20 1 10 11
M  V30 21 1 17 18
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 14 29
M  V30 31 1 16 30
M  V30 32 1 19 31
M  V30 33 1 19 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04672

>  <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(C=C1)N1C=C(C)C(=O)NC1=O

>  <SYNONYMS>
3',5'-Cyclic dTMP; cTMP; Cyclic TMP; Thymidine cyclophosphate

$$$$
DB04674
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 I 1.2087 -3.1967 1.4678 0
M  V30 2 C 0.1922 -1.5595 0.6515 0
M  V30 3 C 0.8518 -0.3521 0.3886 0
M  V30 4 C -1.1728 -1.6965 0.3819 0
M  V30 5 O 2.1749 -0.1904 0.7003 0
M  V30 6 C 0.1348 0.7156 -0.1638 0
M  V30 7 C -1.8819 -0.6168 -0.1452 0
M  V30 8 C 0.7542 2.0147 -0.4814 0
M  V30 9 C -1.2385 0.5895 -0.4152 0
M  V30 10 I -3.9153 -0.8098 -0.5326 0
M  V30 11 O 0.2641 3.1035 -0.2439 0
M  V30 12 O 1.8907 1.8819 -1.1842 0
M  V30 13 H -1.6826 -2.6346 0.5889 0
M  V30 14 H 2.5179 -1.0391 1.0329 0
M  V30 15 H -1.7881 1.4353 -0.8248 0
M  V30 16 H 2.1923 2.8004 -1.3366 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 2 8 11
M  V30 11 1 8 12
M  V30 12 1 7 9
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 9 15
M  V30 16 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04674

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

>  <SYNONYMS>


$$$$
DB04676
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.1544 2.8733 0.2392 0
M  V30 2 O 1.7654 3.8758 1.2086 0
M  V30 3 O 3.3719 3.0129 -0.5283 0
M  V30 4 N 2.2634 1.4121 1.0614 0
M  V30 5 C 0.8044 2.5952 -0.8927 0
M  V30 6 C 1.3074 1.1371 2.1352 0
M  V30 7 C 0.8541 1.5845 -1.8986 0
M  V30 8 C -0.3196 3.4204 -0.7329 0
M  V30 9 C 1.2202 -0.3741 2.3359 0
M  V30 10 C -0.2828 1.4267 -2.742 0
M  V30 11 C 1.9525 0.7174 -2.1214 0
M  V30 12 C -1.4223 3.2529 -1.5533 0
M  V30 13 C 0.2263 -0.7327 3.4417 0
M  V30 14 C -0.2943 0.4294 -3.7629 0
M  V30 15 C -1.4004 2.2674 -2.5361 0
M  V30 16 C 1.9382 -0.2589 -3.1148 0
M  V30 17 C 0.1389 -2.2501 3.64 0
M  V30 18 N -1.3978 0.2954 -4.6252 0
M  V30 19 C 0.8236 -0.3998 -3.9274 0
M  V30 20 C -0.8951 -2.6577 4.6982 0 CFG=2
M  V30 21 C -1.9849 -1.0298 -4.757 0
M  V30 22 C -1.3246 1.1201 -5.8257 0
M  V30 23 N -0.5217 -2.1175 6.0263 0
M  V30 24 C -1.0107 -4.1857 4.7725 0
M  V30 25 O -0.741 -4.8866 5.7368 0
M  V30 26 O -1.4867 -4.7394 3.6401 0
M  V30 27 H 3.224 1.0904 1.1676 0
M  V30 28 H 0.3171 1.5294 1.8815 0
M  V30 29 H 1.6525 1.6207 3.0552 0
M  V30 30 H -0.3456 4.1931 0.0328 0
M  V30 31 H 2.2119 -0.7718 2.5859 0
M  V30 32 H 0.9172 -0.8524 1.3957 0
M  V30 33 H 2.8581 0.7883 -1.5246 0
M  V30 34 H -2.3002 3.8821 -1.4321 0
M  V30 35 H -0.7652 -0.3403 3.1846 0
M  V30 36 H 0.5361 -0.2468 4.3742 0
M  V30 37 H -2.2851 2.148 -3.1604 0
M  V30 38 H 2.8037 -0.8998 -3.2597 0
M  V30 39 H -0.1193 -2.7168 2.6808 0
M  V30 40 H 1.1273 -2.6445 3.9114 0
M  V30 41 H 0.8397 -1.1496 -4.7129 0
M  V30 42 H -1.8853 -2.2634 4.4423 0
M  V30 43 H -1.368 -1.6842 -5.382 0
M  V30 44 H -2.9738 -0.9565 -5.2227 0
M  V30 45 H -2.1227 -1.4998 -3.7767 0
M  V30 46 H -1.0978 2.1651 -5.5862 0
M  V30 47 H -2.2858 1.1096 -6.351 0
M  V30 48 H -0.5579 0.7447 -6.5127 0
M  V30 49 H -1.2064 -2.4523 6.7084 0
M  V30 50 H 0.3514 -2.5637 6.3173 0
M  V30 51 H -1.5215 -5.6988 3.839 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 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 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 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 18 21
M  V30 21 1 18 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 2 12 15
M  V30 27 2 16 19
M  V30 28 1 4 27
M  V30 29 1 6 28
M  V30 30 1 6 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 9 32
M  V30 34 1 11 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 19 41
M  V30 43 1 20 42
M  V30 44 1 21 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 51 1 23 50
M  V30 52 1 26 51
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>
DB04676

>  <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@H](N)C(O)=O

>  <SYNONYMS>
DNS-lysine; N(epsilon)-Dansyl-L-lysine

$$$$
DB04677
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 N -0.6214 -1.0877 -0.466 0
M  V30 2 C 0.601 -1.2989 0.3473 0 CFG=1
M  V30 3 C -1.8802 -1.3335 0.247 0
M  V30 4 C -0.5652 -1.8486 -1.718 0
M  V30 5 C 0.8542 -0.1362 1.3463 0
M  V30 6 C 0.6314 -2.6396 1.0998 0
M  V30 7 C -3.0764 -0.5789 -0.2804 0
M  V30 8 C 1.2072 1.1762 0.6828 0
M  V30 9 C -3.0816 0.4194 -1.1756 0
M  V30 10 C 2.5354 1.4678 0.3425 0
M  V30 11 C 0.2095 2.1136 0.3856 0
M  V30 12 C 2.8586 2.6775 -0.2749 0
M  V30 13 C 0.5337 3.322 -0.2328 0
M  V30 14 C 1.8581 3.6046 -0.5614 0
M  V30 15 H 1.4622 -1.3032 -0.336 0
M  V30 16 H -1.7955 -1.0351 1.2984 0
M  V30 17 H -2.1159 -2.4058 0.2533 0
M  V30 18 H -0.5619 -2.9308 -1.5503 0
M  V30 19 H -1.4139 -1.6145 -2.3691 0
M  V30 20 H 0.3333 -1.5861 -2.2877 0
M  V30 21 H -0.0023 0.0106 2.0154 0
M  V30 22 H 1.6853 -0.406 2.0128 0
M  V30 23 H 1.6054 -2.7814 1.5818 0
M  V30 24 H 0.4825 -3.4864 0.4229 0
M  V30 25 H -0.1312 -2.688 1.884 0
M  V30 26 H -4.0308 -0.8874 0.1417 0
M  V30 27 H -2.161 0.7868 -1.6202 0
M  V30 28 H -4.0085 0.8961 -1.476 0
M  V30 29 H 3.3264 0.7533 0.5562 0
M  V30 30 H -0.8293 1.8988 0.6256 0
M  V30 31 H 3.8909 2.8953 -0.5345 0
M  V30 32 H -0.2496 4.0393 -0.4619 0
M  V30 33 H 2.1093 4.5448 -1.0444 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 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 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 7 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 12 31
M  V30 32 1 13 32
M  V30 33 1 14 33
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>
DB04677

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

>  <SYNONYMS>


$$$$
DB04678
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7971 1.1959 6.7112 0
M  V30 2 C 1.7431 0.5499 6.2768 0
M  V30 3 N 2.0251 0.3803 4.9405 0
M  V30 4 C 2.6932 -0.1835 7.1845 0
M  V30 5 C 1.2202 1.0181 3.8877 0 CFG=1
M  V30 6 C 1.8399 2.3502 3.3955 0 CFG=1
M  V30 7 C 1.0557 0.0725 2.684 0 CFG=1
M  V30 8 O 1.0555 2.9365 2.3635 0
M  V30 9 O 1.9015 3.2965 4.4468 0
M  V30 10 O 0.3742 -1.1247 3.0967 0
M  V30 11 C 0.2895 0.7595 1.5383 0 CFG=1
M  V30 12 C 0.9557 2.1034 1.2017 0 CFG=1
M  V30 13 O 0.3489 -0.0831 0.3738 0
M  V30 14 C 0.1416 2.8832 0.1611 0
M  V30 15 C -0.9156 -0.6709 0.0429 0 CFG=2
M  V30 16 O -1.1583 3.1857 0.6676 0
M  V30 17 O -1.22 -1.6369 1.0482 0
M  V30 18 C -0.8089 -1.3418 -1.3436 0 CFG=2
M  V30 19 C -2.5022 -2.2533 0.8462 0 CFG=1
M  V30 20 O -0.6232 -0.3243 -2.3469 0
M  V30 21 C -2.1172 -2.1081 -1.6301 0 CFG=2
M  V30 22 C -2.5055 -3.0385 -0.473 0 CFG=1
M  V30 23 C -2.766 -3.143 2.0629 0
M  V30 24 C 0.0464 -0.7994 -3.5201 0 CFG=2
M  V30 25 O -1.9818 -2.8946 -2.8324 0
M  V30 26 O -1.5505 -4.1137 -0.4773 0
M  V30 27 O -2.8918 -2.3372 3.2321 0
M  V30 28 O 1.3679 -0.263 -3.5756 0
M  V30 29 C -0.7651 -0.4403 -4.7817 0 CFG=1
M  V30 30 C 1.4004 1.1657 -3.7233 0 CFG=2
M  V30 31 O -2.1263 -0.9072 -4.746 0
M  V30 32 C -0.7935 1.078 -4.9606 0 CFG=1
M  V30 33 C 0.6265 1.6448 -4.9652 0 CFG=2
M  V30 34 C 2.8676 1.5772 -3.7703 0
M  V30 35 O -1.432 1.3982 -6.2111 0
M  V30 36 O 1.2796 1.2266 -6.1742 0
M  V30 37 H 2.7801 -0.2362 4.6739 0
M  V30 38 H 2.366 -1.2218 7.2851 0
M  V30 39 H 2.6995 0.2934 8.1685 0
M  V30 40 H 3.71 -0.1612 6.7823 0
M  V30 41 H 0.2276 1.2209 4.311 0
M  V30 42 H 2.8635 2.1877 3.0349 0
M  V30 43 H 2.0394 -0.2544 2.3229 0
M  V30 44 H 2.3351 4.0789 4.0724 0
M  V30 45 H 0.0774 -1.5636 2.2715 0
M  V30 46 H -0.748 0.9165 1.8634 0
M  V30 47 H 1.9594 1.9405 0.7876 0
M  V30 48 H 0.6293 3.8356 -0.072 0
M  V30 49 H 0.0237 2.3184 -0.7666 0
M  V30 50 H -1.6771 0.1204 0.0184 0
M  V30 51 H -1.0107 3.6582 1.5112 0
M  V30 52 H 0.0557 -2.0187 -1.345 0
M  V30 53 H -3.2587 -1.4579 0.8205 0
M  V30 54 H -2.9234 -1.3892 -1.8194 0
M  V30 55 H -3.487 -3.4854 -0.6677 0
M  V30 56 H -3.6965 -3.7055 1.942 0
M  V30 57 H -1.9458 -3.8463 2.2387 0
M  V30 58 H 0.1589 -1.8881 -3.4916 0
M  V30 59 H -1.5492 -3.7261 -2.537 0
M  V30 60 H -1.8591 -4.8022 0.1397 0
M  V30 61 H -2.0351 -1.8819 3.3621 0
M  V30 62 H -0.3001 -0.9024 -5.6608 0
M  V30 63 H 0.953 1.6116 -2.8275 0
M  V30 64 H -2.1302 -1.7495 -4.2395 0
M  V30 65 H -1.3915 1.5467 -4.1699 0
M  V30 66 H 0.5949 2.7398 -4.9975 0
M  V30 67 H 2.9736 2.6601 -3.8857 0
M  V30 68 H 3.3741 1.2754 -2.8468 0
M  V30 69 H 3.3963 1.0793 -4.5901 0
M  V30 70 H -2.2431 0.8483 -6.2177 0
M  V30 71 H 0.619 1.385 -6.8802 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 7 11
M  V30 11 1 8 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 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 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 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 11 12
M  V30 37 1 21 22
M  V30 38 1 32 33
M  V30 39 1 3 37
M  V30 40 1 4 38
M  V30 41 1 4 39
M  V30 42 1 4 40
M  V30 43 1 5 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 11 46
M  V30 49 1 12 47
M  V30 50 1 14 48
M  V30 51 1 14 49
M  V30 52 1 15 50
M  V30 53 1 16 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 21 54
M  V30 57 1 22 55
M  V30 58 1 23 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 64 1 29 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 32 65
M  V30 68 1 33 66
M  V30 69 1 34 67
M  V30 70 1 34 68
M  V30 71 1 34 69
M  V30 72 1 35 70
M  V30 73 1 36 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 5 6 7 11 12 15 18 19 21 22 24 29 30 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04678

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

>  <SYNONYMS>


$$$$
DB04679
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1534 -2.4727 0.0 0
M  V30 2 C 2.7086 -1.6057 -0.6636 0
M  V30 3 N 2.8512 -0.2964 -0.2688 0
M  V30 4 C 3.2645 -1.881 -2.0343 0
M  V30 5 C 2.4142 0.1778 1.0589 0 CFG=1
M  V30 6 C 3.592 0.8163 1.8306 0 CFG=1
M  V30 7 C 1.2711 1.201 0.9211 0 CFG=1
M  V30 8 O 3.1826 1.2998 3.0981 0
M  V30 9 O 4.6032 -0.1499 2.0593 0
M  V30 10 O 0.0815 0.5247 0.4554 0
M  V30 11 C 0.9442 1.8745 2.271 0 CFG=1
M  V30 12 C 2.2148 2.3529 2.9883 0 CFG=1
M  V30 13 C -0.5378 1.149 -0.6715 0 CFG=2
M  V30 14 O 0.096 3.0106 2.0365 0
M  V30 15 C 1.913 2.835 4.4143 0
M  V30 16 O -0.9681 2.45 -0.2759 0
M  V30 17 C -1.7419 0.3022 -1.1516 0 CFG=2
M  V30 18 O 1.4925 1.745 5.235 0
M  V30 19 C -1.5262 3.2054 -1.3614 0 CFG=1
M  V30 20 O -1.2642 -0.9676 -1.6501 0
M  V30 21 C -2.453 1.069 -2.2895 0 CFG=2
M  V30 22 C -2.7882 2.5135 -1.8892 0 CFG=1
M  V30 23 C -1.7975 4.6117 -0.8235 0
M  V30 24 C -2.1913 -2.0388 -1.3926 0 CFG=2
M  V30 25 O -3.6711 0.4154 -2.6715 0
M  V30 26 O -3.8199 2.442 -0.8914 0
M  V30 27 O -0.568 5.1998 -0.3962 0
M  V30 28 O -2.3005 -2.3355 -0.0045 0
M  V30 29 C -1.7615 -3.2705 -2.2115 0 CFG=1
M  V30 30 C -1.0938 -2.8635 0.573 0 CFG=2
M  V30 31 O -1.5356 -2.9433 -3.5976 0
M  V30 32 C -0.4716 -3.8675 -1.6461 0 CFG=1
M  V30 33 C -0.6149 -4.136 -0.148 0 CFG=2
M  V30 34 C -1.3777 -3.1168 2.0489 0
M  V30 35 O -0.1872 -5.105 -2.3298 0
M  V30 36 O -1.5522 -5.2137 0.0272 0
M  V30 37 H 3.3515 0.3394 -0.8749 0
M  V30 38 H 2.5537 -1.5323 -2.7883 0
M  V30 39 H 3.4237 -2.9561 -2.1556 0
M  V30 40 H 4.2214 -1.3694 -2.1718 0
M  V30 41 H 2.0462 -0.6866 1.6261 0
M  V30 42 H 4.0426 1.6311 1.2498 0
M  V30 43 H 1.5675 1.9724 0.1958 0
M  V30 44 H 5.2487 0.2911 2.6356 0
M  V30 45 H 0.3851 1.1685 2.8973 0
M  V30 46 H 2.6588 3.1951 2.4409 0
M  V30 47 H 0.2108 1.2191 -1.4722 0
M  V30 48 H -0.6602 2.6603 1.5165 0
M  V30 49 H 2.8188 3.2469 4.8717 0
M  V30 50 H 1.1374 3.6062 4.4308 0
M  V30 51 H -2.4277 0.1423 -0.3095 0
M  V30 52 H 2.1584 1.042 5.1074 0
M  V30 53 H -0.7655 3.272 -2.1503 0
M  V30 54 H -1.8105 1.0674 -3.1783 0
M  V30 55 H -3.2091 3.0501 -2.7473 0
M  V30 56 H -2.2306 5.2519 -1.5976 0
M  V30 57 H -2.4678 4.5968 0.0419 0
M  V30 58 H -3.1822 -1.7418 -1.7468 0
M  V30 59 H -4.3103 0.6156 -1.9559 0
M  V30 60 H -4.2355 3.3196 -0.8121 0
M  V30 61 H -0.2538 4.6562 0.3558 0
M  V30 62 H -2.5528 -4.0291 -2.1899 0
M  V30 63 H -0.3223 -2.091 0.5054 0
M  V30 64 H -1.2551 -2.0072 -3.6017 0
M  V30 65 H 0.3716 -3.1985 -1.845 0
M  V30 66 H 0.3348 -4.4867 0.27 0
M  V30 67 H -2.2165 -3.8085 2.182 0
M  V30 68 H -1.6653 -2.1823 2.5438 0
M  V30 69 H -0.4987 -3.5225 2.5587 0
M  V30 70 H -0.3523 -4.914 -3.275 0
M  V30 71 H -1.2527 -5.901 -0.6018 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 7 11
M  V30 11 1 8 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 13 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 1 19 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 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 11 12
M  V30 37 1 21 22
M  V30 38 1 32 33
M  V30 39 1 3 37
M  V30 40 1 4 38
M  V30 41 1 4 39
M  V30 42 1 4 40
M  V30 43 1 5 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 9 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 15 50
M  V30 53 1 17 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 21 54
M  V30 57 1 22 55
M  V30 58 1 23 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 64 1 29 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 32 65
M  V30 68 1 33 66
M  V30 69 1 34 67
M  V30 70 1 34 68
M  V30 71 1 34 69
M  V30 72 1 35 70
M  V30 73 1 36 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 5 6 7 11 12 13 17 19 21 22 24 29 30 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04679

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

>  <SYNONYMS>
alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc; globo-H; H type I; H type I epitope; H type I trisaccharide; α-L-Fuc-(1→2)-β-D-Gal-(1→3)-β-D-GlcNAc; αLFuc(1-2)βDGal(1-3)βDGlcNAc

$$$$
DB04680
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 O -6.0558 -0.3923 -1.256 0
M  V30 2 C -5.6169 0.6908 -1.615 0
M  V30 3 O -6.1535 1.4636 -2.6027 0
M  V30 4 C -4.4183 1.3965 -1.0221 0
M  V30 5 C -7.3072 0.8941 -3.2224 0
M  V30 6 C -3.5853 0.5017 -0.1049 0
M  V30 7 C -2.788 -0.5534 -0.8796 0
M  V30 8 C -1.9342 -1.3994 0.0671 0
M  V30 9 C -1.1887 -2.5383 -0.6334 0
M  V30 10 C -0.2121 -2.1163 -1.7355 0
M  V30 11 C 0.8628 -1.1111 -1.3211 0
M  V30 12 C 1.7546 -1.597 -0.1843 0
M  V30 13 O 2.794 -0.6326 0.0037 0
M  V30 14 C 3.5972 -0.926 1.1438 0 CFG=2
M  V30 15 O 2.996 -0.4746 2.3645 0
M  V30 16 C 4.9925 -0.2997 0.9605 0 CFG=2
M  V30 17 C 2.8709 0.9569 2.5213 0 CFG=1
M  V30 18 O 5.884 -0.7397 1.9941 0
M  V30 19 C 4.8884 1.2291 0.9657 0 CFG=2
M  V30 20 C 4.1768 1.7191 2.2319 0 CFG=1
M  V30 21 C 1.6255 1.4956 1.7974 0
M  V30 22 O 4.2039 1.7538 -0.184 0
M  V30 23 O 3.9588 3.1297 2.157 0
M  V30 24 O 0.469 0.7583 2.207 0
M  V30 25 H -4.797 2.247 -0.4437 0
M  V30 26 H -3.7913 1.7798 -1.835 0
M  V30 27 H -7.6524 1.5857 -3.996 0
M  V30 28 H -7.0562 -0.0594 -3.6975 0
M  V30 29 H -8.1108 0.7642 -2.4906 0
M  V30 30 H -4.2309 0.0119 0.634 0
M  V30 31 H -2.8846 1.1353 0.4532 0
M  V30 32 H -2.148 -0.0498 -1.6127 0
M  V30 33 H -3.4685 -1.2066 -1.4374 0
M  V30 34 H -2.5818 -1.8408 0.8353 0
M  V30 35 H -1.2235 -0.757 0.5975 0
M  V30 36 H -1.9239 -3.2256 -1.0711 0
M  V30 37 H -0.6497 -3.1196 0.1244 0
M  V30 38 H -0.7744 -1.6991 -2.5794 0
M  V30 39 H 0.279 -3.0188 -2.1209 0
M  V30 40 H 0.4088 -0.1518 -1.0453 0
M  V30 41 H 1.4904 -0.8879 -2.1937 0
M  V30 42 H 1.1799 -1.7076 0.7403 0
M  V30 43 H 2.2059 -2.5616 -0.4426 0
M  V30 44 H 3.7252 -2.0113 1.2426 0
M  V30 45 H 5.4074 -0.6237 -8.0E-4 0
M  V30 46 H 2.6561 1.0919 3.5901 0
M  V30 47 H 5.3698 -0.8341 2.8186 0
M  V30 48 H 5.8914 1.6712 0.944 0
M  V30 49 H 4.8511 1.5453 3.0799 0
M  V30 50 H 1.4473 2.5466 2.0442 0
M  V30 51 H 1.6956 1.4152 0.7122 0
M  V30 52 H 3.5958 1.0623 -0.5217 0
M  V30 53 H 3.9351 3.3502 1.2021 0
M  V30 54 H 0.7718 -0.1532 2.3744 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 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 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 19 20
M  V30 25 1 4 25
M  V30 26 1 4 26
M  V30 27 1 5 27
M  V30 28 1 5 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 7 33
M  V30 34 1 8 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 10 39
M  V30 40 1 11 40
M  V30 41 1 11 41
M  V30 42 1 12 42
M  V30 43 1 12 43
M  V30 44 1 14 44
M  V30 45 1 16 45
M  V30 46 1 17 46
M  V30 47 1 18 47
M  V30 48 1 19 48
M  V30 49 1 20 49
M  V30 50 1 21 50
M  V30 51 1 21 51
M  V30 52 1 22 52
M  V30 53 1 23 53
M  V30 54 1 24 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 14 16 17 19 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04680

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

>  <SYNONYMS>


$$$$
DB04681
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 O 0.0795 -3.1845 1.0341 0
M  V30 2 C 1.252 -3.4834 0.2829 0 CFG=1
M  V30 3 C 0.0952 -1.8332 1.5191 0 CFG=1
M  V30 4 O 1.2228 -4.8448 -0.1644 0
M  V30 5 C 1.3334 -2.5984 -0.9727 0 CFG=2
M  V30 6 C 0.0654 -0.8287 0.3561 0 CFG=2
M  V30 7 C -1.128 -1.6678 2.4286 0
M  V30 8 C 1.3268 -5.7623 0.9159 0
M  V30 9 O 2.5698 -2.8599 -1.66 0
M  V30 10 C 1.2417 -1.1125 -0.6034 0 CFG=2
M  V30 11 O 0.1799 0.4977 0.9071 0
M  V30 12 O -1.0669 -2.6246 3.487 0
M  V30 13 O 1.0795 -0.3451 -1.8111 0
M  V30 14 C -0.6751 1.4635 0.277 0 CFG=2
M  V30 15 O -0.2133 1.7099 -1.0437 0
M  V30 16 C -0.6435 2.754 1.1203 0 CFG=2
M  V30 17 C -1.0504 2.6444 -1.7489 0 CFG=1
M  V30 18 O -1.2086 2.4946 2.4153 0
M  V30 19 C -1.441 3.8616 0.4094 0 CFG=2
M  V30 20 C -1.003 4.0135 -1.0554 0 CFG=1
M  V30 21 C -0.5436 2.692 -3.1917 0
M  V30 22 O -1.2596 5.1234 1.0704 0
M  V30 23 O 0.3299 4.555 -1.0486 0
M  V30 24 O -0.7527 1.4255 -3.816 0
M  V30 25 H 2.1492 -3.3435 0.9012 0
M  V30 26 H 0.9933 -1.6942 2.1363 0
M  V30 27 H 0.5267 -2.8515 -1.6722 0
M  V30 28 H -0.8775 -0.9375 -0.1969 0
M  V30 29 H -1.1696 -0.6707 2.8758 0
M  V30 30 H -2.0576 -1.8481 1.8788 0
M  V30 31 H 1.3279 -6.7754 0.5049 0
M  V30 32 H 0.4729 -5.6658 1.593 0
M  V30 33 H 2.262 -5.6091 1.463 0
M  V30 34 H 2.5468 -3.8114 -1.8783 0
M  V30 35 H 2.1863 -0.7761 -0.1584 0
M  V30 36 H -0.9357 -3.4886 3.051 0
M  V30 37 H 1.0121 0.5867 -1.5141 0
M  V30 38 H -1.6963 1.0591 0.2603 0
M  V30 39 H 0.3889 3.0845 1.2874 0
M  V30 40 H -2.0746 2.2489 -1.7491 0
M  V30 41 H -0.5955 1.8809 2.8601 0
M  V30 42 H -2.5118 3.6318 0.4617 0
M  V30 43 H -1.6451 4.7433 -1.5614 0
M  V30 44 H -1.0857 3.4442 -3.7723 0
M  V30 45 H 0.5281 2.9088 -3.241 0
M  V30 46 H -0.3387 5.3893 0.8801 0
M  V30 47 H 0.511 4.9245 -1.9315 0
M  V30 48 H -0.2074 0.7708 -3.3318 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 11 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 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 6 10
M  V30 25 1 19 20
M  V30 26 1 2 25
M  V30 27 1 3 26
M  V30 28 1 5 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 9 34
M  V30 36 1 10 35
M  V30 37 1 12 36
M  V30 38 1 13 37
M  V30 39 1 14 38
M  V30 40 1 16 39
M  V30 41 1 17 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 22 46
M  V30 48 1 23 47
M  V30 49 1 24 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 10 14 16 17 19 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04681

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

>  <SYNONYMS>


$$$$
DB04684
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.3056 -0.6878 -0.2292 0
M  V30 2 C -1.2838 0.368 -0.4955 0
M  V30 3 C 0.6762 -0.2606 0.7677 0
M  V30 4 C -2.29 -0.1204 -1.541 0
M  V30 5 C 1.6923 -1.3801 1.0049 0
M  V30 6 C -3.4264 0.8744 -1.8044 0
M  V30 7 C 2.731 -0.9714 2.0521 0
M  V30 8 C -2.9587 2.1643 -2.4838 0
M  V30 9 C 3.7536 -2.0853 2.2874 0
M  V30 10 C -4.096 3.1572 -2.7498 0
M  V30 11 C 4.7899 -1.6734 3.3377 0
M  V30 12 C -5.0957 2.6679 -3.7974 0
M  V30 13 C 5.8766 -2.7278 3.5556 0
M  V30 14 N -6.0824 3.7071 -4.073 0
M  V30 15 N 5.3322 -3.9692 4.0915 0
M  V30 16 H 0.1719 -0.9399 -1.0942 0
M  V30 17 H -1.8156 0.6268 0.4276 0
M  V30 18 H -0.7695 1.2644 -0.8581 0
M  V30 19 H 1.1988 0.6403 0.4243 0
M  V30 20 H 0.171 -0.0223 1.7113 0
M  V30 21 H -2.7386 -1.0612 -1.1956 0
M  V30 22 H -1.7747 -0.3444 -2.4836 0
M  V30 23 H 2.2008 -1.6266 0.0642 0
M  V30 24 H 1.1736 -2.2874 1.3396 0
M  V30 25 H -3.9321 1.1134 -0.861 0
M  V30 26 H -4.1636 0.3719 -2.4406 0
M  V30 27 H 2.2261 -0.731 2.9958 0
M  V30 28 H 3.2478 -0.0624 1.7209 0
M  V30 29 H -2.451 1.9254 -3.426 0
M  V30 30 H -2.2236 2.6681 -1.8462 0
M  V30 31 H 4.2615 -2.3216 1.3445 0
M  V30 32 H 3.2308 -2.9931 2.6108 0
M  V30 33 H -4.6149 3.3796 -1.8087 0
M  V30 34 H -3.6486 4.0995 -3.0927 0
M  V30 35 H 5.2737 -0.7413 3.0198 0
M  V30 36 H 4.2867 -1.4574 4.2888 0
M  V30 37 H -5.6173 1.771 -3.4497 0
M  V30 38 H -4.5748 2.4154 -4.7269 0
M  V30 39 H 6.6238 -2.3353 4.2542 0
M  V30 40 H 6.3896 -2.9371 2.6108 0
M  V30 41 H -6.7696 3.3525 -4.737 0
M  V30 42 H -6.5966 3.9267 -3.2206 0
M  V30 43 H 6.094 -4.6169 4.2876 0
M  V30 44 H 4.8736 -3.787 4.9833 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 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 1 16
M  V30 16 1 2 17
M  V30 17 1 2 18
M  V30 18 1 3 19
M  V30 19 1 3 20
M  V30 20 1 4 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 5 24
M  V30 24 1 6 25
M  V30 25 1 6 26
M  V30 26 1 7 27
M  V30 27 1 7 28
M  V30 28 1 8 29
M  V30 29 1 8 30
M  V30 30 1 9 31
M  V30 31 1 9 32
M  V30 32 1 10 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 11 36
M  V30 36 1 12 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 14 42
M  V30 42 1 15 43
M  V30 43 1 15 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04684

>  <SMILES>
NCCCCCCNCCCCCCN

>  <SYNONYMS>
Dihexylenetriamine; N-(6-Aminohexyl)-1,6-hexanediamine

$$$$
DB04685
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 F -0.0805 3.4672 2.7407 0
M  V30 2 C 0.7716 2.9112 1.8525 0 CFG=2
M  V30 3 C 0.6496 1.4018 1.8352 0 CFG=2
M  V30 4 C 2.1976 3.1024 2.2893 0
M  V30 5 O 1.9274 0.9183 1.3666 0
M  V30 6 C -0.4879 0.923 0.9341 0
M  V30 7 C 2.9087 1.9486 1.5928 0 CFG=1
M  V30 8 O -0.6509 -0.4896 1.1009 0
M  V30 9 N 3.5443 2.3445 0.3346 0
M  V30 10 C -1.4119 -1.1977 0.0772 0
M  V30 11 C 4.7475 3.0376 0.4381 0
M  V30 12 C 2.9905 2.0488 -0.8966 0
M  V30 13 C -0.5289 -1.3773 -1.1939 0
M  V30 14 C -1.6521 -2.637 0.6386 0
M  V30 15 C -2.7507 -0.419 -0.1026 0
M  V30 16 O 5.2734 3.3408 1.507 0
M  V30 17 N 5.3353 3.3933 -0.747 0
M  V30 18 C 3.5744 2.4051 -2.0425 0
M  V30 19 C -1.0825 -1.7009 -2.449 0
M  V30 20 C 0.8772 -1.3379 -1.1034 0
M  V30 21 C -2.6211 -3.4892 0.0681 0
M  V30 22 C -0.8767 -3.1493 1.6974 0
M  V30 23 C -3.7649 -0.5251 0.8743 0
M  V30 24 C -2.966 0.4964 -1.1527 0
M  V30 25 C 4.8474 3.138 -1.9945 0
M  V30 26 C -0.2733 -1.8986 -3.5718 0
M  V30 27 C 1.6873 -1.5378 -2.2244 0
M  V30 28 C -2.821 -4.7844 0.5526 0
M  V30 29 C -1.0777 -4.4452 2.1801 0
M  V30 30 C -4.9582 0.194 0.7694 0
M  V30 31 C -4.1605 1.216 -1.2575 0
M  V30 32 O 5.4145 3.4904 -3.0212 0
M  V30 33 C 1.1106 -1.808 -3.4608 0
M  V30 34 C -2.0508 -5.2607 1.6095 0
M  V30 35 C -5.1587 1.0585 -0.3012 0
M  V30 36 H 0.5994 3.3561 0.8662 0
M  V30 37 H 0.5062 1.0071 2.8489 0
M  V30 38 H 2.2618 2.9854 3.3784 0
M  V30 39 H 2.5877 4.0951 2.0466 0
M  V30 40 H -1.4125 1.4284 1.2315 0
M  V30 41 H -0.256 1.16 -0.1091 0
M  V30 42 H 3.6842 1.5343 2.2481 0
M  V30 43 H 2.0566 1.4975 -0.9152 0
M  V30 44 H 6.2077 3.8949 -0.6882 0
M  V30 45 H 3.1604 2.1754 -3.0153 0
M  V30 46 H -2.1584 -1.8128 -2.5675 0
M  V30 47 H 1.36 -1.1696 -0.1419 0
M  V30 48 H -3.2372 -3.147 -0.7605 0
M  V30 49 H -0.0996 -2.5406 2.1558 0
M  V30 50 H -3.627 -1.1713 1.7408 0
M  V30 51 H -2.1984 0.6813 -1.9007 0
M  V30 52 H -0.7263 -2.14 -4.5302 0
M  V30 53 H 2.769 -1.5012 -2.1228 0
M  V30 54 H -3.5769 -5.4214 0.1009 0
M  V30 55 H -0.4681 -4.817 2.9995 0
M  V30 56 H -5.7256 0.0828 1.5316 0
M  V30 57 H -4.3059 1.9084 -2.0831 0
M  V30 58 H 1.7396 -1.9738 -4.3313 0
M  V30 59 H -2.2042 -6.2689 1.9846 0
M  V30 60 H -6.0857 1.6203 -0.3815 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 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 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 15 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 2 20 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 2 25 32
M  V30 32 2 26 33
M  V30 33 2 28 34
M  V30 34 2 30 35
M  V30 35 1 5 7
M  V30 36 1 18 25
M  V30 37 1 27 33
M  V30 38 1 29 34
M  V30 39 1 31 35
M  V30 40 1 2 36
M  V30 41 1 3 37
M  V30 42 1 4 38
M  V30 43 1 4 39
M  V30 44 1 6 40
M  V30 45 1 6 41
M  V30 46 1 7 42
M  V30 47 1 12 43
M  V30 48 1 17 44
M  V30 49 1 18 45
M  V30 50 1 19 46
M  V30 51 1 20 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 23 50
M  V30 55 1 24 51
M  V30 56 1 26 52
M  V30 57 1 27 53
M  V30 58 1 28 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 31 57
M  V30 62 1 33 58
M  V30 63 1 34 59
M  V30 64 1 35 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 3 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04685

>  <SMILES>
[H][C@]1(F)C[C@@]([H])(O[C@]1([H])COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C=CC(=O)NC1=O

>  <SYNONYMS>


$$$$
DB04687
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.141 0.4937 -0.0822 0
M  V30 2 P 0.2904 -0.0469 -0.0914 0
M  V30 3 O -0.4419 -0.2091 -1.5153 0
M  V30 4 O -0.0937 -1.4123 0.6694 0
M  V30 5 O -0.6636 1.0176 0.6507 0
M  V30 6 C -0.5023 0.9027 -2.3837 0
M  V30 7 C 0.2463 -1.5666 2.0307 0
M  V30 8 H -0.1538 1.6042 1.2399 0
M  V30 9 H -0.8614 1.7905 -1.8565 0
M  V30 10 H -1.1978 0.6737 -3.1953 0
M  V30 11 H 0.4831 1.0979 -2.8138 0
M  V30 12 H 1.319 -1.75 2.1307 0
M  V30 13 H -0.2937 -2.429 2.4299 0
M  V30 14 H -0.0354 -0.6808 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 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 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04687

>  <SMILES>
COP(O)(=S)OC

>  <SYNONYMS>


$$$$
DB04688
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 1.1113 -0.8731 -2.0647 0
M  V30 2 C 1.1465 0.1553 -1.3981 0
M  V30 3 O 2.2562 0.9266 -1.2204 0
M  V30 4 C -0.0448 0.7664 -0.6901 0 CFG=1
M  V30 5 C 3.4257 0.4273 -1.871 0
M  V30 6 C -1.3758 0.0556 -1.007 0 CFG=1
M  V30 7 C 0.1901 0.8609 0.8369 0 CFG=2
M  V30 8 O -1.4994 -0.3424 -2.3697 0
M  V30 9 C -1.6768 -1.1187 -0.0686 0
M  V30 10 N 0.0651 -0.4102 1.5607 0
M  V30 11 C -0.9725 1.6096 1.5156 0
M  V30 12 C -1.3379 -0.7923 1.3981 0 CFG=1
M  V30 13 C 1.0444 -1.4441 1.2978 0
M  V30 14 C -1.9954 0.5141 1.8641 0
M  V30 15 H -0.1242 1.7793 -1.1118 0
M  V30 16 H 4.2508 1.1121 -1.6567 0
M  V30 17 H 3.6867 -0.5621 -1.4826 0
M  V30 18 H 3.2757 0.3928 -2.9545 0
M  V30 19 H -2.1766 0.7928 -0.8683 0
M  V30 20 H 1.1388 1.359 1.0657 0
M  V30 21 H -0.7621 -0.9586 -2.5649 0
M  V30 22 H -1.1423 -2.0159 -0.4026 0
M  V30 23 H -2.741 -1.3743 -0.1537 0
M  V30 24 H -0.6298 2.0904 2.4409 0
M  V30 25 H -1.4087 2.3899 0.8833 0
M  V30 26 H -1.621 -1.6244 2.0518 0
M  V30 27 H 2.0586 -1.0516 1.4295 0
M  V30 28 H 0.9274 -2.2569 2.0234 0
M  V30 29 H 0.9768 -1.887 0.3027 0
M  V30 30 H -2.1522 0.5006 2.9501 0
M  V30 31 H -2.9675 0.6945 1.3937 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 10 12
M  V30 15 1 12 14
M  V30 16 1 4 15
M  V30 17 1 5 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 8 21
M  V30 23 1 9 22
M  V30 24 1 9 23
M  V30 25 1 11 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 13 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=(4 4 6 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04688

>  <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2

>  <SYNONYMS>
Ecgonine methyl ester

$$$$
DB04689
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9576 -7.1192 -2.6352 0
M  V30 2 C 0.3036 -7.0737 -1.5963 0
M  V30 3 C 0.3805 -5.8602 -0.7448 0
M  V30 4 C -0.5451 -8.2329 -1.2219 0
M  V30 5 C 0.5439 -4.6188 -1.3636 0
M  V30 6 C 0.3346 -5.9333 0.6446 0
M  V30 7 C -0.1017 -9.5184 -1.5533 0
M  V30 8 C -1.7849 -8.0641 -0.5932 0
M  V30 9 C 0.6276 -3.4387 -0.6065 0
M  V30 10 C 0.4202 -4.7622 1.4051 0
M  V30 11 C -0.8777 -10.6312 -1.2266 0
M  V30 12 C -2.5579 -9.1807 -0.2686 0
M  V30 13 C 0.5684 -3.4861 0.8088 0
M  V30 14 C 0.7663 -2.209 -1.2577 0
M  V30 15 C -2.1022 -10.4617 -0.5809 0
M  V30 16 C 0.662 -2.262 1.5425 0
M  V30 17 C 0.8349 -1.0173 -0.5381 0
M  V30 18 C 0.7774 -1.0311 0.8539 0
M  V30 19 C 0.6095 -2.2466 3.0633 0
M  V30 20 O 0.8211 0.0949 1.6364 0
M  V30 21 C -0.8281 -2.167 3.5804 0
M  V30 22 C 0.9215 1.3616 0.984 0
M  V30 23 C -0.8708 -2.1536 5.1001 0
M  V30 24 C 0.9371 2.4376 2.067 0
M  V30 25 C 1.1422 3.8317 1.4875 0
M  V30 26 O 0.0661 4.122 0.5973 0
M  V30 27 C 0.1064 5.3226 -0.0599 0
M  V30 28 C 1.0761 6.3156 0.1114 0
M  V30 29 C -0.9361 5.5196 -0.9649 0
M  V30 30 C 0.9931 7.5093 -0.6384 0
M  V30 31 C -1.042 6.692 -1.7211 0
M  V30 32 C -0.0612 7.6774 -1.5397 0
M  V30 33 C 1.7932 8.6829 -0.7003 0
M  V30 34 N 0.1088 8.9154 -2.129 0
M  V30 35 C 1.223 9.5327 -1.6193 0
M  V30 36 C -0.7926 9.5184 -3.0992 0
M  V30 37 C -0.5488 9.0334 -4.5019 0
M  V30 38 O 0.418 8.438 -4.9443 0
M  V30 39 O -1.5615 9.371 -5.333 0
M  V30 40 H 0.6016 -4.5768 -2.4507 0
M  V30 41 H 0.2487 -6.8879 1.157 0
M  V30 42 H 0.8478 -9.6533 -2.0671 0
M  V30 43 H -2.1701 -7.0731 -0.3674 0
M  V30 44 H 0.3697 -4.8681 2.4858 0
M  V30 45 H -0.5295 -11.6287 -1.4822 0
M  V30 46 H -3.5212 -9.052 0.219 0
M  V30 47 H 0.8155 -2.1633 -2.3442 0
M  V30 48 H -2.708 -11.3295 -0.3313 0
M  V30 49 H 0.9311 -0.0951 -1.1012 0
M  V30 50 H 1.1929 -1.4032 3.4538 0
M  V30 51 H 1.1207 -3.1261 3.4705 0
M  V30 52 H -1.3162 -1.2613 3.2005 0
M  V30 53 H -1.4137 -3.0181 3.2138 0
M  V30 54 H 0.0593 1.5115 0.3238 0
M  V30 55 H 1.8527 1.4107 0.4075 0
M  V30 56 H -1.9063 -2.095 5.4496 0
M  V30 57 H -0.424 -3.0635 5.5128 0
M  V30 58 H -0.3281 -1.2912 5.5001 0
M  V30 59 H 1.7256 2.218 2.7966 0
M  V30 60 H -0.0128 2.3951 2.6145 0
M  V30 61 H 1.1515 4.5566 2.3101 0
M  V30 62 H 2.0997 3.8657 0.9538 0
M  V30 63 H 1.8986 6.2052 0.8069 0
M  V30 64 H -1.6859 4.7411 -1.09 0
M  V30 65 H -1.8594 6.8163 -2.4231 0
M  V30 66 H 2.691 8.8826 -0.1306 0
M  V30 67 H 1.5262 10.5169 -1.9522 0
M  V30 68 H -0.6538 10.6037 -3.0657 0
M  V30 69 H -1.8153 9.2793 -2.7906 0
M  V30 70 H -1.2783 9.016 -6.2034 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 1 9 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 2 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 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 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 10 13
M  V30 40 1 12 15
M  V30 41 2 17 18
M  V30 42 1 31 32
M  V30 43 1 34 35
M  V30 44 1 5 40
M  V30 45 1 6 41
M  V30 46 1 7 42
M  V30 47 1 8 43
M  V30 48 1 10 44
M  V30 49 1 11 45
M  V30 50 1 12 46
M  V30 51 1 14 47
M  V30 52 1 15 48
M  V30 53 1 17 49
M  V30 54 1 19 50
M  V30 55 1 19 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 23 58
M  V30 63 1 24 59
M  V30 64 1 24 60
M  V30 65 1 25 61
M  V30 66 1 25 62
M  V30 67 1 28 63
M  V30 68 1 29 64
M  V30 69 1 31 65
M  V30 70 1 33 66
M  V30 71 1 35 67
M  V30 72 1 36 68
M  V30 73 1 36 69
M  V30 74 1 39 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04689

>  <SMILES>
CCCC1=C(OCCCOC2=CC3=C(C=C2)N(CC(O)=O)C=C3)C=CC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04690
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 2.4369 -0.893 3.0061 0
M  V30 2 C 1.8002 -0.8894 1.9582 0
M  V30 3 N 0.6907 -0.1155 1.7361 0
M  V30 4 C 2.2075 -1.7492 0.8007 0
M  V30 5 C -0.0162 -0.0985 0.5487 0
M  V30 6 C 0.1 0.7952 2.7225 0
M  V30 7 C 1.5236 -1.7127 -0.3592 0
M  V30 8 C 3.3923 -2.6255 1.006 0
M  V30 9 C -1.1246 0.8383 0.6924 0
M  V30 10 C 0.3512 -0.8565 -0.4878 0
M  V30 11 C -1.0617 1.3707 1.9748 0
M  V30 12 C 1.9904 -2.5491 -1.5234 0 CFG=2
M  V30 13 O 3.4654 -3.7397 0.0899 0
M  V30 14 N -2.0351 1.139 -0.2419 0
M  V30 15 C -2.0111 2.2933 2.3558 0
M  V30 16 O 0.8546 -2.9585 -2.2998 0
M  V30 17 C 2.6961 -3.8283 -1.0171 0
M  V30 18 C 2.9838 -1.8203 -2.4555 0
M  V30 19 C -2.9659 2.0395 0.1263 0
M  V30 20 C -2.9949 2.6455 1.417 0
M  V30 21 O 2.6097 -4.885 -1.645 0
M  V30 22 C 2.426 -0.5862 -3.1554 0
M  V30 23 C -3.9465 2.4011 -0.7859 0
M  V30 24 C -3.996 3.5786 1.7332 0
M  V30 25 C -4.9416 3.3303 -0.4676 0
M  V30 26 C -4.966 3.9189 0.792 0
M  V30 27 H -0.2092 0.2207 3.6009 0
M  V30 28 H 0.8391 1.5538 2.9976 0
M  V30 29 H 3.3738 -3.0696 2.0068 0
M  V30 30 H 4.32 -2.0516 0.91 0
M  V30 31 H -0.2133 -0.8449 -1.4164 0
M  V30 32 H -1.9946 2.7301 3.3492 0
M  V30 33 H 1.1041 -3.8052 -2.7233 0
M  V30 34 H 3.3091 -2.5174 -3.2397 0
M  V30 35 H 3.8883 -1.5361 -1.9025 0
M  V30 36 H 3.1644 -0.1951 -3.8632 0
M  V30 37 H 1.5165 -0.8197 -3.7172 0
M  V30 38 H 2.2025 0.2126 -2.4425 0
M  V30 39 H -3.9373 1.9464 -1.7739 0
M  V30 40 H -4.0273 4.0464 2.7148 0
M  V30 41 H -5.6951 3.59 -1.2072 0
M  V30 42 H -5.7393 4.6414 1.0415 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 7 10
M  V30 27 1 9 11
M  V30 28 1 13 17
M  V30 29 1 19 20
M  V30 30 2 25 26
M  V30 31 1 6 27
M  V30 32 1 6 28
M  V30 33 1 8 29
M  V30 34 1 8 30
M  V30 35 1 10 31
M  V30 36 1 15 32
M  V30 37 1 16 33
M  V30 38 1 18 34
M  V30 39 1 18 35
M  V30 40 1 22 36
M  V30 41 1 22 37
M  V30 42 1 22 38
M  V30 43 1 23 39
M  V30 44 1 24 40
M  V30 45 1 25 41
M  V30 46 1 26 42
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>
DB04690

>  <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O

>  <SYNONYMS>
(+)-camptothecin; (+)-camptothecine; (S)-(+)-camptothecin; 20(S)-camptothecine; 21,22-Secocamptothecin-21-oic acid lactone; Camptothecine; D-camptothecin

$$$$
DB04691
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 P -3.6295 2.2572 -2.6607 0
M  V30 2 O -5.0378 2.6996 -2.8407 0
M  V30 3 O -2.7775 3.0182 -1.5464 0
M  V30 4 O -3.4686 0.7063 -2.3359 0
M  V30 5 O -2.7506 2.4098 -3.9864 0
M  V30 6 C -1.4452 2.618 -1.2623 0
M  V30 7 C -1.4004 1.9909 0.1337 0 CFG=1
M  V30 8 O -1.9662 0.65 0.0606 0
M  V30 9 C 0.0276 1.8517 0.6717 0 CFG=1
M  V30 10 C -0.9748 -0.2635 0.5808 0 CFG=2
M  V30 11 O 0.0097 2.0403 2.0914 0
M  V30 12 C 0.3801 0.4131 0.3306 0 CFG=2
M  V30 13 N -1.0816 -1.5685 -0.0714 0
M  V30 14 O 1.4214 -0.1086 1.1536 0
M  V30 15 C -0.8149 -2.6911 0.7017 0
M  V30 16 C -1.361 -1.6724 -1.4201 0
M  V30 17 C 2.7322 0.2162 0.6859 0
M  V30 18 O -0.5032 -2.6625 1.8896 0
M  V30 19 N -0.9081 -3.8928 0.051 0
M  V30 20 C -1.4388 -2.8477 -2.055 0
M  V30 21 C 3.7632 -0.3195 1.6755 0
M  V30 22 C -1.2001 -4.0787 -1.2684 0
M  V30 23 C -1.7503 -3.0018 -3.507 0
M  V30 24 N 3.7738 0.4536 2.9023 0
M  V30 25 O -1.2472 -5.1934 -1.776 0
M  V30 26 C 2.9652 0.2466 3.9827 0
M  V30 27 C 4.5752 1.5251 3.1784 0
M  V30 28 N 3.1892 1.1383 4.9211 0
M  V30 29 C 4.194 1.934 4.4353 0
M  V30 30 H -3.8963 0.4806 -1.4858 0
M  V30 31 H -3.3259 2.3291 -4.7694 0
M  V30 32 H -1.0789 1.9214 -2.0235 0
M  V30 33 H -0.8298 3.5222 -1.2965 0
M  V30 34 H -2.036 2.5611 0.8213 0
M  V30 35 H 0.7309 2.5814 0.2614 0
M  V30 36 H -1.1603 -0.378 1.6563 0
M  V30 37 H 0.7839 1.5778 2.47 0
M  V30 38 H 0.6484 0.3298 -0.731 0
M  V30 39 H -1.5198 -0.7447 -1.9605 0
M  V30 40 H 2.8307 1.3009 0.5655 0
M  V30 41 H 2.8827 -0.2644 -0.2869 0
M  V30 42 H -0.7336 -4.718 0.6024 0
M  V30 43 H 3.5516 -1.3595 1.9479 0
M  V30 44 H 4.7702 -0.2671 1.248 0
M  V30 45 H -2.6589 -3.5971 -3.6436 0
M  V30 46 H -0.9253 -3.5005 -4.0258 0
M  V30 47 H -1.9117 -2.0336 -3.9927 0
M  V30 48 H 2.232 -0.5499 4.0282 0
M  V30 49 H 5.3212 1.8991 2.4918 0
M  V30 50 H 4.588 2.7578 5.0165 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 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 10 12
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 6 33
M  V30 36 1 7 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 16 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 21 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 26 48
M  V30 51 1 27 49
M  V30 52 1 29 50
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>
DB04691

>  <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2OCCN2C=CN=C2)C(=O)NC1=O

>  <SYNONYMS>


$$$$
DB04693
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 2.8224 -2.4995 -4.438 0
M  V30 2 C 2.1527 -2.3234 -3.4218 0
M  V30 3 C 2.783 -1.8942 -2.1195 0
M  V30 4 C 0.6798 -2.6433 -3.3758 0
M  V30 5 C 1.9766 -0.7579 -1.4853 0 CFG=1
M  V30 6 C -0.098 -1.5178 -2.7053 0
M  V30 7 C 0.482 -1.1403 -1.3276 0 CFG=2
M  V30 8 C 2.6041 -0.3576 -0.1452 0
M  V30 9 C -0.2989 0.0181 -0.647 0 CFG=2
M  V30 10 C 1.8229 0.76 0.5374 0
M  V30 11 C 0.3537 0.3694 0.7249 0 CFG=1
M  V30 12 C -1.8169 -0.2685 -0.5141 0
M  V30 13 C -0.4637 1.4868 1.3735 0 CFG=1
M  V30 14 C -2.5855 0.7888 0.2998 0
M  V30 15 C -1.9152 1.0413 1.6459 0 CFG=2
M  V30 16 C -0.0077 2.0998 2.6928 0
M  V30 17 C -2.3779 2.2634 2.4183 0
M  V30 18 C -2.0863 -0.1641 2.5884 0
M  V30 19 C -1.2131 2.96 3.1012 0
M  V30 20 O -3.5415 2.6317 2.5074 0
M  V30 21 H 3.8089 -1.5643 -2.3182 0
M  V30 22 H 2.8298 -2.769 -1.4612 0
M  V30 23 H 0.3127 -2.7916 -4.3967 0
M  V30 24 H 0.5533 -3.584 -2.8291 0
M  V30 25 H 2.0332 0.1108 -2.1577 0
M  V30 26 H -0.0938 -0.6342 -3.3564 0
M  V30 27 H -1.1391 -1.8432 -2.6106 0
M  V30 28 H 0.4136 -2.0252 -0.6786 0
M  V30 29 H 2.6464 -1.2281 0.5218 0
M  V30 30 H 3.6384 -0.0285 -0.301 0
M  V30 31 H -0.2075 0.9032 -1.2949 0
M  V30 32 H 2.2865 0.9709 1.5079 0
M  V30 33 H 1.8975 1.6777 -0.0591 0
M  V30 34 H 0.334 -0.5196 1.3674 0
M  V30 35 H -1.9633 -1.2564 -0.0619 0
M  V30 36 H -2.2758 -0.3124 -1.5082 0
M  V30 37 H -0.4819 2.3228 0.6526 0
M  V30 38 H -3.6242 0.4646 0.4375 0
M  V30 39 H -2.6365 1.7212 -0.2776 0
M  V30 40 H 0.8919 2.7131 2.5836 0
M  V30 41 H 0.2015 1.3319 3.4452 0
M  V30 42 H -1.655 0.0151 3.5791 0
M  V30 43 H -1.6352 -1.0786 2.1949 0
M  V30 44 H -3.1515 -0.3702 2.7492 0
M  V30 45 H -1.3465 2.977 4.1849 0
M  V30 46 H -1.1256 3.9747 2.7026 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 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 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 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 18 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 7 9 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04693

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

>  <SYNONYMS>
(5alpha)-Estrane-3,17-dione; Estrane-3,17-dione

$$$$
DB04694
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 F -0.1593 -1.8333 -2.6312 0
M  V30 2 C 1.0276 -1.6588 -1.9686 0 CFG=1
M  V30 3 C 1.2521 -0.1724 -1.6689 0 CFG=1
M  V30 4 C 0.9362 -2.4593 -0.6746 0 CFG=2
M  V30 5 O 0.2546 0.3521 -0.7913 0
M  V30 6 O 2.5397 -0.0041 -1.07 0
M  V30 7 C 1.2184 0.5949 -3.014 0
M  V30 8 O 0.6124 -3.8258 -0.9893 0
M  V30 9 C -0.1253 -1.8451 0.2532 0 CFG=2
M  V30 10 C 0.171 -0.3448 0.4669 0 CFG=2
M  V30 11 O 2.199 1.0802 -3.5645 0
M  V30 12 O -0.0086 0.7639 -3.5462 0
M  V30 13 O -0.1144 -2.538 1.5045 0
M  V30 14 C -0.948 0.335 1.2908 0 CFG=2
M  V30 15 O -2.1731 0.2717 0.54 0
M  V30 16 C -0.6299 1.8108 1.6202 0 CFG=2
M  V30 17 O 0.6421 1.911 2.2764 0
M  V30 18 C -1.6853 2.4297 2.5494 0
M  V30 19 O -1.62 1.8381 3.8474 0
M  V30 20 H 1.814 -2.0691 -2.6119 0
M  V30 21 H 1.9056 -2.4853 -0.1638 0
M  V30 22 H 2.8999 0.8326 -1.4215 0
M  V30 23 H -0.2357 -3.8178 -1.4695 0
M  V30 24 H -1.1119 -1.9953 -0.2029 0
M  V30 25 H 1.1177 -0.2363 1.011 0
M  V30 26 H 0.137 1.2719 -4.3715 0
M  V30 27 H -1.0263 -2.539 1.8475 0
M  V30 28 H -1.0959 -0.2195 2.2239 0
M  V30 29 H -1.955 0.5739 -0.3639 0
M  V30 30 H -0.5923 2.3966 0.6941 0
M  V30 31 H 0.8678 2.8575 2.3271 0
M  V30 32 H -1.4838 3.498 2.681 0
M  V30 33 H -2.7002 2.3163 2.1581 0
M  V30 34 H -0.674 1.6722 4.0258 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 1 4 9
M  V30 9 1 5 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 9 10
M  V30 20 1 2 20
M  V30 21 1 4 21
M  V30 22 1 6 22
M  V30 23 1 8 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 14 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 17 31
M  V30 32 1 18 32
M  V30 33 1 18 33
M  V30 34 1 19 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 3 4 9 10 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04694

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

>  <SYNONYMS>
3-deoxy-3-fluoro-D-erythro-α-L-manno-non-2-ulopyranosonic acid

$$$$
DB04695
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.2299 3.2299 2.9873 0
M  V30 2 P 4.9754 4.3387 3.0131 0 CFG=2
M  V30 3 C 3.1328 2.715 1.262 0
M  V30 4 O 6.1241 3.6362 2.3571 0
M  V30 5 O 5.344 4.9191 4.4506 0
M  V30 6 O 4.7189 5.7179 2.2155 0
M  V30 7 C 1.8893 1.9033 1.0548 0
M  V30 8 P 5.4497 4.0233 5.7501 0
M  V30 9 C 1.7897 0.5691 0.8798 0
M  V30 10 O 6.0539 2.6716 5.6218 0
M  V30 11 O 3.9918 4.024 6.3933 0
M  V30 12 O 6.2458 4.9443 6.7862 0
M  V30 13 C 0.4323 -0.074 0.6546 0
M  V30 14 C 2.9521 -0.3862 0.9374 0
M  V30 15 C 0.2631 -0.6094 -0.7717 0
M  V30 16 C -1.1001 -1.216 -0.9731 0
M  V30 17 C -2.1458 -0.6854 -1.6386 0
M  V30 18 C -3.4463 -1.4599 -1.7648 0
M  V30 19 C -2.1508 0.6857 -2.2604 0
M  V30 20 C -3.7128 -1.9357 -3.1976 0
M  V30 21 C -4.9966 -2.7175 -3.2868 0
M  V30 22 C -5.1416 -4.0522 -3.4016 0
M  V30 23 C -4.0131 -5.0461 -3.4164 0
M  V30 24 C -6.5116 -4.6688 -3.5148 0
M  V30 25 H 3.0911 3.604 0.6241 0
M  V30 26 H 4.0404 2.1716 0.9898 0
M  V30 27 H 5.5651 6.1545 2.0069 0
M  V30 28 H 0.976 2.498 1.0168 0
M  V30 29 H 3.9232 3.3894 7.1291 0
M  V30 30 H 7.2071 4.7927 6.7283 0
M  V30 31 H -0.3682 0.6484 0.8641 0
M  V30 32 H 0.2974 -0.8851 1.3822 0
M  V30 33 H 2.7103 -1.2375 1.5829 0
M  V30 34 H 3.8596 0.0651 1.3456 0
M  V30 35 H 3.1838 -0.7655 -0.0624 0
M  V30 36 H 0.463 0.1828 -1.5009 0
M  V30 37 H 1.0065 -1.3908 -0.9726 0
M  V30 38 H -1.212 -2.2083 -0.5355 0
M  V30 39 H -4.2729 -0.8269 -1.4159 0
M  V30 40 H -3.4352 -2.3298 -1.0941 0
M  V30 41 H -3.0675 1.2209 -1.9898 0
M  V30 42 H -1.318 1.3101 -1.9273 0
M  V30 43 H -2.1037 0.6105 -3.3511 0
M  V30 44 H -3.8021 -1.0743 -3.8713 0
M  V30 45 H -2.8607 -2.5138 -3.5694 0
M  V30 46 H -5.8936 -2.098 -3.2695 0
M  V30 47 H -3.0397 -4.6012 -3.1976 0
M  V30 48 H -4.1842 -5.8199 -2.6602 0
M  V30 49 H -3.951 -5.5301 -4.3964 0
M  V30 50 H -6.5961 -5.2334 -4.4492 0
M  V30 51 H -7.3082 -3.9173 -3.5077 0
M  V30 52 H -6.6912 -5.3512 -2.6776 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 2 7 9
M  V30 9 2 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 13 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 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 3 25
M  V30 25 1 3 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 11 29
M  V30 29 1 12 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 16 38
M  V30 38 1 18 39
M  V30 39 1 18 40
M  V30 40 1 19 41
M  V30 41 1 19 42
M  V30 42 1 19 43
M  V30 43 1 20 44
M  V30 44 1 20 45
M  V30 45 1 21 46
M  V30 46 1 23 47
M  V30 47 1 23 48
M  V30 48 1 23 49
M  V30 49 1 24 50
M  V30 50 1 24 51
M  V30 51 1 24 52
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>
DB04695

>  <SMILES>
[H]\C(CC\C(C)=C(/[H])CSP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

>  <SYNONYMS>
Farnesyl thiodiphosphate

$$$$
DB04696
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 Br 1.7663 -3.3664 -4.125 0
M  V30 2 C 1.9698 -2.1899 -2.6554 0
M  V30 3 C 3.2335 -1.8677 -2.1684 0
M  V30 4 C 0.8333 -1.6392 -2.0599 0
M  V30 5 O 4.381 -2.3742 -2.7096 0
M  V30 6 C 3.3678 -0.999 -1.0934 0
M  V30 7 C 0.9395 -0.7551 -0.9604 0
M  V30 8 C 2.2319 -0.4446 -0.4943 0
M  V30 9 C -0.3507 -0.1549 -0.3399 0
M  V30 10 O -1.2747 -1.2754 -0.2355 0
M  V30 11 C -0.144 0.4622 1.0508 0
M  V30 12 C -1.0604 0.838 -1.297 0
M  V30 13 C -1.1556 -2.1975 0.7404 0
M  V30 14 C -0.2356 -0.3726 2.1812 0
M  V30 15 C 0.2338 1.808 1.219 0
M  V30 16 C -0.3544 1.5904 -2.2577 0
M  V30 17 C -2.4504 1.0544 -1.1891 0
M  V30 18 O -1.5457 -3.3478 0.5978 0
M  V30 19 C -0.6519 -1.7012 2.0389 0
M  V30 20 C 0.1001 0.1171 3.4736 0
M  V30 21 C 0.5287 2.3108 2.4798 0
M  V30 22 C -1.0167 2.5016 -3.0879 0
M  V30 23 C -3.1126 1.9635 -2.02 0
M  V30 24 C -0.6931 -2.5689 3.1379 0
M  V30 25 C 0.0452 -0.778 4.5724 0
M  V30 26 C 0.4729 1.4738 3.5908 0
M  V30 27 Br 0.0067 3.4723 -4.3559 0
M  V30 28 C -2.3942 2.6843 -2.9695 0
M  V30 29 C -0.3371 -2.1094 4.4004 0
M  V30 30 Cl 0.4485 -0.2856 6.1842 0
M  V30 31 O -3.0412 3.5745 -3.7794 0
M  V30 32 H -0.1509 -1.8969 -2.4513 0
M  V30 33 H 4.1208 -2.9641 -3.4407 0
M  V30 34 H 4.3581 -0.7509 -0.7196 0
M  V30 35 H 2.3899 0.2325 0.3418 0
M  V30 36 H 0.3247 2.479 0.367 0
M  V30 37 H 0.7223 1.4774 -2.3656 0
M  V30 38 H -3.0349 0.5075 -0.4497 0
M  V30 39 H 0.8207 3.3521 2.5982 0
M  V30 40 H -4.185 2.0942 -1.9072 0
M  V30 41 H -1.0222 -3.6 3.0155 0
M  V30 42 H 0.7281 1.9006 4.5594 0
M  V30 43 H -0.376 -2.7885 5.2492 0
M  V30 44 H -3.9935 3.5473 -3.5923 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 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 2 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 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 7 8
M  V30 32 2 14 19
M  V30 33 2 21 26
M  V30 34 1 23 28
M  V30 35 1 25 29
M  V30 36 1 4 32
M  V30 37 1 5 33
M  V30 38 1 6 34
M  V30 39 1 8 35
M  V30 40 1 15 36
M  V30 41 1 16 37
M  V30 42 1 17 38
M  V30 43 1 21 39
M  V30 44 1 23 40
M  V30 45 1 24 41
M  V30 46 1 26 42
M  V30 47 1 29 43
M  V30 48 1 31 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04696

>  <SMILES>
OC1=C(Br)C=C(C=C1)C1(OC(=O)C2=C3C(C=CC=C13)=C(Cl)C=C2)C1=CC(Br)=C(O)C=C1

>  <SYNONYMS>


$$$$
DB04698
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9944 -3.3176 1.5748 0
M  V30 2 O -1.6219 -3.383 2.8763 0
M  V30 3 O 0.0793 -4.2232 1.2235 0
M  V30 4 N -2.146 -3.4715 0.3991 0
M  V30 5 C -0.3753 -1.67 1.326 0
M  V30 6 C -3.2733 -2.6998 0.3429 0
M  V30 7 C 0.4137 -1.4019 0.2046 0
M  V30 8 C -0.6553 -0.6671 2.2606 0
M  V30 9 N -3.6318 -1.714 1.2199 0
M  V30 10 N -4.1386 -2.8447 -0.6649 0
M  V30 11 C 0.9038 -0.1065 0.0171 0
M  V30 12 C -0.1536 0.6214 2.0617 0
M  V30 13 N -4.7727 -1.2063 0.7751 0
M  V30 14 N -5.043 -1.911 -0.3294 0
M  V30 15 C 1.7189 0.2202 -1.1613 0
M  V30 16 C 0.6268 0.9037 0.9381 0
M  V30 17 O 1.9663 -0.6194 -2.0165 0
M  V30 18 C 2.2102 1.6015 -1.2643 0
M  V30 19 O 1.0798 2.1947 0.8176 0
M  V30 20 C 1.8613 2.5096 -0.2667 0
M  V30 21 C 3.009 1.9973 -2.3413 0
M  V30 22 C 2.3154 3.8274 -0.3457 0
M  V30 23 C 3.4609 3.3151 -2.4157 0
M  V30 24 C 3.1144 4.2289 -1.4189 0
M  V30 25 H -1.97 -4.1261 -0.3537 0
M  V30 26 H 0.6487 -2.1849 -0.5136 0
M  V30 27 H -1.2663 -0.8767 3.1374 0
M  V30 28 H -0.3741 1.4042 2.784 0
M  V30 29 H -5.8808 -1.7414 -0.8802 0
M  V30 30 H 3.2783 1.2839 -3.1171 0
M  V30 31 H 2.0488 4.5435 0.4277 0
M  V30 32 H 4.0834 3.629 -3.2504 0
M  V30 33 H 3.4677 5.2559 -1.4778 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 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 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 12 16
M  V30 25 1 13 14
M  V30 26 1 19 20
M  V30 27 1 23 24
M  V30 28 1 4 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 12 28
M  V30 32 1 14 29
M  V30 33 1 21 30
M  V30 34 1 22 31
M  V30 35 1 23 32
M  V30 36 1 24 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04698

>  <SMILES>
[H]N(C1=NN([H])N=N1)S(=O)(=O)C1=CC2=C(OC3=CC=CC=C3C2=O)C=C1

>  <SYNONYMS>
9-Oxo-N-(2H-tetrazol-5-yl)-9H-xanthene-2-sulfonamide

$$$$
DB04699
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 O 0.6289 -2.4388 -0.7075 0
M  V30 2 C 0.4546 -1.2888 -0.3401 0
M  V30 3 O 1.3586 -0.5659 0.3852 0
M  V30 4 C -0.7484 -0.4496 -0.6482 0
M  V30 5 C 0.8655 0.7627 0.5539 0
M  V30 6 C -0.6255 0.6557 0.3698 0
M  V30 7 H -0.668 -0.0717 -1.6713 0
M  V30 8 H -1.6718 -1.0178 -0.5158 0
M  V30 9 H 1.1292 1.1311 1.5495 0
M  V30 10 H 1.3321 1.4071 -0.1986 0
M  V30 11 H -1.0908 1.5942 0.0572 0
M  V30 12 H -1.0937 0.3412 1.3107 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 6
M  V30 7 1 4 7
M  V30 8 1 4 8
M  V30 9 1 5 9
M  V30 10 1 5 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>
DB04699

>  <SMILES>
O=C1CCCO1

>  <SYNONYMS>
1,4-lactone; 4-butyrolactone; 4-hydroxybutyric acid lactone; butyrolactone; dihydrofuran-2(3h)-one; GBL; γ-butyrolactone

$$$$
DB04700
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.1187 -2.0784 -2.5585 0 CFG=1
M  V30 2 O 2.0316 -3.3704 -3.04 0
M  V30 3 O -0.146 -2.7626 -1.7408 0
M  V30 4 C 2.1307 -1.1309 -1.3463 0
M  V30 5 C 1.46 0.1996 -1.0114 0 CFG=2
M  V30 6 N 0.1477 0.0771 -0.3888 0
M  V30 7 C 1.3364 1.1054 -2.252 0
M  V30 8 C -0.0287 -0.4166 0.8791 0
M  V30 9 O 0.2539 1.3292 -2.7916 0
M  V30 10 N 2.525 1.612 -2.7232 0
M  V30 11 O 0.9028 -0.8048 1.5751 0
M  V30 12 C -1.4799 -0.4391 1.3124 0
M  V30 13 C 2.5634 2.5191 -3.8605 0
M  V30 14 C -1.6489 -1.0189 2.7166 0
M  V30 15 C 2.4532 3.9592 -3.3883 0
M  V30 16 C -3.1163 -1.1263 3.1411 0 CFG=2
M  V30 17 O 2.7725 4.3892 -2.2899 0
M  V30 18 O 2.0215 4.7952 -4.3531 0
M  V30 19 N -3.7459 0.2145 3.1766 0
M  V30 20 C -3.228 -1.7906 4.5192 0
M  V30 21 O -3.6665 -1.2762 5.5375 0
M  V30 22 O -2.8128 -3.0721 4.5263 0
M  V30 23 H 0.1899 -3.5936 -1.3293 0
M  V30 24 H 3.1071 -0.9732 -1.8144 0
M  V30 25 H 2.2642 -1.7679 -0.4679 0
M  V30 26 H 2.0962 0.7284 -0.2893 0
M  V30 27 H -0.6533 0.398 -0.9281 0
M  V30 28 H 3.3665 1.5237 -2.1661 0
M  V30 29 H -2.0429 -1.0397 0.5882 0
M  V30 30 H -1.8578 0.5885 1.2683 0
M  V30 31 H 1.7374 2.2915 -4.5407 0
M  V30 32 H 3.5201 2.3843 -4.3715 0
M  V30 33 H -1.1859 -2.0138 2.7502 0
M  V30 34 H -1.0903 -0.4092 3.4399 0
M  V30 35 H -3.6805 -1.7415 2.4311 0
M  V30 36 H 1.9952 5.6739 -3.9186 0
M  V30 37 H -4.7035 0.1049 3.5194 0
M  V30 38 H -3.2873 0.7599 3.9115 0
M  V30 39 H -2.9429 -3.3617 5.4539 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 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 10 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 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 3 23
M  V30 23 1 4 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 10 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 14 33
M  V30 33 1 14 34
M  V30 34 1 16 35
M  V30 35 1 18 36
M  V30 36 1 19 37
M  V30 37 1 19 38
M  V30 38 1 22 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 1 5 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04700

>  <SMILES>
N[C@@H](CCC(=O)N[C@@H](C[S@](O)=O)C(=O)NCC(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB04701
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.7244 -1.2666 -1.1082 0
M  V30 2 C 1.9092 -1.3559 -0.8578 0
M  V30 3 C 4.1138 -3.0154 -0.8525 0
M  V30 4 C 1.2385 0.0264 -0.8641 0 CFG=2
M  V30 5 N -0.1173 -0.0277 -0.3097 0
M  V30 6 C 1.0885 0.5692 -2.3005 0
M  V30 7 C -0.3643 -0.1663 1.0328 0
M  V30 8 O -0.0035 0.6206 -2.869 0
M  V30 9 N 2.2516 0.9873 -2.8976 0
M  V30 10 O 0.5268 -0.3106 1.8617 0
M  V30 11 C -1.8407 -0.138 1.3722 0
M  V30 12 C 2.2649 1.5871 -4.2193 0
M  V30 13 C -2.0853 -0.2701 2.8756 0
M  V30 14 C 2.0173 3.0847 -4.1367 0
M  V30 15 C -3.5734 -0.3305 3.2326 0 CFG=2
M  V30 16 O 2.2435 3.815 -3.1838 0
M  V30 17 O 1.5674 3.6023 -5.2986 0
M  V30 18 N -4.2615 0.9108 2.8068 0
M  V30 19 C -3.7542 -0.5341 4.7425 0
M  V30 20 O -4.2887 0.2439 5.5189 0
M  V30 21 O -3.2836 -1.7184 5.1791 0
M  V30 22 H 1.4838 -1.9893 -1.6445 0
M  V30 23 H 1.7391 -1.8573 0.1003 0
M  V30 24 H 5.1889 -3.1668 -0.9792 0
M  V30 25 H 3.5867 -3.633 -1.5843 0
M  V30 26 H 3.8362 -3.3235 0.1588 0
M  V30 27 H 1.8053 0.748 -0.2631 0
M  V30 28 H -0.8835 0.1352 -0.9599 0
M  V30 29 H 3.1223 0.9329 -2.3772 0
M  V30 30 H -2.3283 -0.962 0.838 0
M  V30 31 H -2.2538 0.804 0.9938 0
M  V30 32 H 1.4882 1.1227 -4.8345 0
M  V30 33 H 3.2484 1.413 -4.6635 0
M  V30 34 H -1.5868 -1.1776 3.2408 0
M  V30 35 H -1.6036 0.5639 3.4041 0
M  V30 36 H -4.0589 -1.172 2.7254 0
M  V30 37 H 1.4512 4.5559 -5.1021 0
M  V30 38 H -5.2325 0.8588 3.1251 0
M  V30 39 H -3.872 1.6891 3.3459 0
M  V30 40 H -3.4639 -1.7085 6.1427 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 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 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 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 2 22
M  V30 22 1 2 23
M  V30 23 1 3 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 9 29
M  V30 29 1 11 30
M  V30 30 1 11 31
M  V30 31 1 12 32
M  V30 32 1 12 33
M  V30 33 1 13 34
M  V30 34 1 13 35
M  V30 35 1 15 36
M  V30 36 1 17 37
M  V30 37 1 18 38
M  V30 38 1 18 39
M  V30 39 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04701

>  <SMILES>
CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

>  <SYNONYMS>
Glutathione ester; Glutathione S-methyl ester; L-gamma-Glutamyl-S-methyl-L-cysteinylglycine

$$$$
DB04702
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7976 -0.8985 -1.1436 0
M  V30 2 P 3.462 -0.9816 -2.3748 0 CFG=2
M  V30 3 C 1.8144 0.8241 -0.6077 0
M  V30 4 O 3.4587 0.1097 -3.3984 0
M  V30 5 O 3.6268 -2.4463 -2.9908 0
M  V30 6 O 4.7875 -0.8801 -1.464 0
M  V30 7 C 0.6778 1.0578 0.3415 0
M  V30 8 P 4.7984 -2.7629 -4.006 0
M  V30 9 C -0.4748 1.7233 0.1189 0
M  V30 10 O 6.1038 -2.1107 -3.6974 0
M  V30 11 O 4.2203 -2.4505 -5.4552 0
M  V30 12 O 4.8826 -4.3567 -4.0256 0
M  V30 13 C -1.4894 1.8812 1.2384 0
M  V30 14 C -0.8617 2.3616 -1.1883 0
M  V30 15 C -2.694 0.9461 1.0812 0
M  V30 16 C -3.6651 1.1067 2.2209 0
M  V30 17 C -3.8465 0.2802 3.2696 0
M  V30 18 C -3.0556 -0.9722 3.529 0
M  V30 19 C -4.896 0.5768 4.3089 0
M  V30 20 H 2.7588 1.0303 -0.0932 0
M  V30 21 H 1.7798 1.4772 -1.4817 0
M  V30 22 H 5.5896 -0.7616 -2.0185 0
M  V30 23 H 0.8421 0.6361 1.3338 0
M  V30 24 H 4.9093 -2.4743 -6.1426 0
M  V30 25 H 5.4211 -4.7086 -3.2938 0
M  V30 26 H -1.8221 2.9271 1.274 0
M  V30 27 H -1.0105 1.6913 2.2086 0
M  V30 28 H -1.8031 1.9417 -1.5558 0
M  V30 29 H -0.1223 2.2185 -1.9786 0
M  V30 30 H -0.9948 3.4403 -1.054 0
M  V30 31 H -3.2322 1.1738 0.1529 0
M  V30 32 H -2.3584 -0.091 0.9802 0
M  V30 33 H -4.2893 1.9974 2.1481 0
M  V30 34 H -2.2116 -1.1016 2.848 0
M  V30 35 H -2.643 -0.9525 4.5436 0
M  V30 36 H -3.702 -1.851 3.4374 0
M  V30 37 H -5.6141 -0.2475 4.3673 0
M  V30 38 H -5.4568 1.4904 4.0852 0
M  V30 39 H -4.4313 0.7047 5.2921 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 2 7 9
M  V30 9 2 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 13 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 1 3 20
M  V30 20 1 3 21
M  V30 21 1 6 22
M  V30 22 1 7 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 13 26
M  V30 26 1 13 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 16 33
M  V30 33 1 18 34
M  V30 34 1 18 35
M  V30 35 1 18 36
M  V30 36 1 19 37
M  V30 37 1 19 38
M  V30 38 1 19 39
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>
DB04702

>  <SMILES>
[H]\C(CSP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

>  <SYNONYMS>


$$$$
DB04703
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9053 0.9635 -4.1804 0
M  V30 2 C 4.1624 0.4354 -3.3563 0
M  V30 3 C 3.9346 1.0835 -2.0492 0
M  V30 4 C 3.4898 -0.8919 -3.5877 0
M  V30 5 C 3.1449 0.4188 -1.1106 0
M  V30 6 C 4.4761 2.3287 -1.7342 0
M  V30 7 C 2.2052 -0.9046 -2.7654 0 CFG=2
M  V30 8 O 2.5317 -0.782 -1.3708 0
M  V30 9 C 2.9278 0.9712 0.1524 0
M  V30 10 O 5.2603 3.0409 -2.5995 0
M  V30 11 C 4.2076 2.9094 -0.4958 0
M  V30 12 C 1.3332 -2.1343 -2.9231 0
M  V30 13 C 3.4213 2.2411 0.4519 0
M  V30 14 C -0.0566 -2.0007 -2.7597 0
M  V30 15 C 1.8486 -3.4084 -3.1932 0
M  V30 16 O 3.1836 2.9562 1.5909 0
M  V30 17 C -0.8996 -3.1038 -2.9068 0
M  V30 18 C 0.9978 -4.5143 -3.3342 0
M  V30 19 C 2.4034 2.3768 2.6547 0 CFG=2
M  V30 20 O -2.2532 -2.9432 -2.7683 0
M  V30 21 C -0.385 -4.3716 -3.1999 0
M  V30 22 O 1.1476 1.8645 2.2102 0
M  V30 23 C 2.182 3.5142 3.68 0 CFG=2
M  V30 24 O -1.2978 -5.3852 -3.3238 0
M  V30 25 C 0.3901 1.2891 3.2825 0 CFG=1
M  V30 26 O 3.4413 3.8893 4.2677 0
M  V30 27 C 1.2013 3.0964 4.7847 0 CFG=2
M  V30 28 C -0.8008 -6.6787 -3.6328 0
M  V30 29 C -0.0531 2.4168 4.2143 0 CFG=2
M  V30 30 C -0.7699 0.477 2.694 0
M  V30 31 O 0.7841 4.245 5.5434 0
M  V30 32 O -0.8378 1.9319 5.3093 0
M  V30 33 O -1.6239 1.3014 1.8963 0
M  V30 34 C -2.7511 0.5655 1.3805 0 CFG=2
M  V30 35 O -2.3589 -0.6875 0.8329 0
M  V30 36 C -3.3873 1.4485 0.2944 0 CFG=2
M  V30 37 C -3.4394 -1.4608 0.289 0 CFG=2
M  V30 38 O -3.8419 2.6959 0.8516 0
M  V30 39 C -4.575 0.739 -0.3582 0 CFG=1
M  V30 40 C -4.2111 -0.6844 -0.8007 0 CFG=1
M  V30 41 C -4.3279 -2.024 1.3963 0
M  V30 42 O -5.6809 0.7182 0.5516 0
M  V30 43 O -3.3838 -0.6123 -1.9823 0
M  V30 44 H 3.2676 -0.9999 -4.6544 0
M  V30 45 H 4.1953 -1.6707 -3.2786 0
M  V30 46 H 1.5898 -0.0392 -3.0611 0
M  V30 47 H 2.3242 0.4042 0.8517 0
M  V30 48 H 5.383 2.5051 -3.4156 0
M  V30 49 H 4.6065 3.8961 -0.2717 0
M  V30 50 H -0.4808 -1.0289 -2.5165 0
M  V30 51 H 2.9189 -3.5708 -3.2931 0
M  V30 52 H 1.4518 -5.4765 -3.5465 0
M  V30 53 H 3.0045 1.5737 3.1022 0
M  V30 54 H -2.4418 -2.0281 -2.4753 0
M  V30 55 H 1.7949 4.4087 3.1754 0
M  V30 56 H 1.0195 0.5747 3.8312 0
M  V30 57 H 3.9832 4.2476 3.5404 0
M  V30 58 H 1.706 2.4342 5.4998 0
M  V30 59 H -0.2889 -6.6851 -4.6007 0
M  V30 60 H -1.6561 -7.3574 -3.7053 0
M  V30 61 H -0.1479 -7.0514 -2.8368 0
M  V30 62 H -0.6499 3.1672 3.6801 0
M  V30 63 H -0.3388 -0.3025 2.0551 0
M  V30 64 H -1.352 0.0023 3.492 0
M  V30 65 H 0.1777 3.898 6.225 0
M  V30 66 H -1.7593 1.8753 4.9961 0
M  V30 67 H -3.4358 0.4264 2.2248 0
M  V30 68 H -2.6377 1.6844 -0.4711 0
M  V30 69 H -2.9532 -2.3197 -0.1873 0
M  V30 70 H -3.0506 3.078 1.2825 0
M  V30 71 H -4.9043 1.3282 -1.2226 0
M  V30 72 H -5.1112 -1.2468 -1.0751 0
M  V30 73 H -3.7184 -2.5665 2.1273 0
M  V30 74 H -5.0713 -2.714 0.9849 0
M  V30 75 H -4.8584 -1.2468 1.9515 0
M  V30 76 H -5.7489 1.6381 0.8847 0
M  V30 77 H -3.9491 -0.2457 -2.6905 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 16 19
M  V30 19 1 17 20
M  V30 20 2 17 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 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 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 33 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 8
M  V30 44 1 11 13
M  V30 45 1 18 21
M  V30 46 1 27 29
M  V30 47 1 39 40
M  V30 48 1 4 44
M  V30 49 1 4 45
M  V30 50 1 7 46
M  V30 51 1 9 47
M  V30 52 1 10 48
M  V30 53 1 11 49
M  V30 54 1 14 50
M  V30 55 1 15 51
M  V30 56 1 18 52
M  V30 57 1 19 53
M  V30 58 1 20 54
M  V30 59 1 23 55
M  V30 60 1 25 56
M  V30 61 1 26 57
M  V30 62 1 27 58
M  V30 63 1 28 59
M  V30 64 1 28 60
M  V30 65 1 28 61
M  V30 66 1 29 62
M  V30 67 1 30 63
M  V30 68 1 30 64
M  V30 69 1 31 65
M  V30 70 1 32 66
M  V30 71 1 34 67
M  V30 72 1 36 68
M  V30 73 1 37 69
M  V30 74 1 38 70
M  V30 75 1 39 71
M  V30 76 1 40 72
M  V30 77 1 41 73
M  V30 78 1 41 74
M  V30 79 1 41 75
M  V30 80 1 42 76
M  V30 81 1 43 77
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 7 19 23 25 27 29 34 36 37 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04703

>  <SMILES>
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

>  <SYNONYMS>
(S)-(−)-hesperidin; Cirantin; Ciratin; Hesperetin 7-O-rutinoside; Hesperidin; Hesperidina; Hesperidoside

$$$$
DB04704
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 O -1.747 3.4169 -0.238 0
M  V30 2 C -0.8743 3.0664 0.839 0 CFG=1
M  V30 3 C -1.1249 1.5903 1.2992 0 CFG=2
M  V30 4 C 0.5717 3.2632 0.3255 0
M  V30 5 C -1.1704 4.0294 2.0058 0
M  V30 6 C -0.8705 0.382 0.3348 0 CFG=2
M  V30 7 C -2.5843 1.3355 1.7919 0
M  V30 8 C 0.9654 4.7166 0.0126 0
M  V30 9 C -1.5579 -0.7414 1.1526 0 CFG=1
M  V30 10 C 0.5997 -0.0516 0.1745 0
M  V30 11 C -1.5127 0.6115 -1.0522 0
M  V30 12 C -2.8997 -0.1444 1.5428 0
M  V30 13 C 2.3479 4.781 -0.648 0
M  V30 14 C -1.5571 -2.1107 0.4619 0 CFG=1
M  V30 15 C 0.73 -1.4253 -0.5067 0
M  V30 16 C 2.8595 6.2176 -0.8617 0
M  V30 17 C -0.0945 -2.5466 0.1734 0 CFG=2
M  V30 18 C -2.2588 -3.1626 1.3358 0
M  V30 19 C 1.9775 7.0153 -1.8232 0
M  V30 20 C 4.2966 6.1833 -1.3873 0
M  V30 21 C -0.0381 -3.9367 -0.5779 0 CFG=2
M  V30 22 C -1.9791 -4.5726 0.9204 0
M  V30 23 C -1.0104 -4.9397 0.0625 0
M  V30 24 C 1.4135 -4.492 -0.4691 0
M  V30 25 C -0.4194 -3.7871 -2.0702 0
M  V30 26 C -0.8344 -6.3961 -0.3093 0
M  V30 27 C 1.5679 -5.947 -0.9103 0
M  V30 28 C 0.6137 -6.8607 -0.149 0 CFG=2
M  V30 29 O 0.7617 -8.1863 -0.6531 0
M  V30 30 H -2.6425 3.5488 0.114 0
M  V30 31 H -0.473 1.4349 2.1738 0
M  V30 32 H 1.2829 2.8533 1.053 0
M  V30 33 H 0.6894 2.7089 -0.6105 0
M  V30 34 H -0.468 3.8839 2.8326 0
M  V30 35 H -2.1869 3.8966 2.3909 0
M  V30 36 H -1.1279 5.0755 1.684 0
M  V30 37 H -3.3248 1.9509 1.2727 0
M  V30 38 H -2.6629 1.5659 2.8607 0
M  V30 39 H 0.9899 5.3047 0.9365 0
M  V30 40 H 0.215 5.1629 -0.6481 0
M  V30 41 H -0.9964 -0.8679 2.094 0
M  V30 42 H 1.0879 -0.0978 1.1565 0
M  V30 43 H 1.1676 0.6702 -0.4175 0
M  V30 44 H -1.5379 -0.2949 -1.6624 0
M  V30 45 H -0.9486 1.3538 -1.626 0
M  V30 46 H -2.5453 0.9668 -0.98 0
M  V30 47 H -3.3187 -0.6171 2.4369 0
M  V30 48 H -3.6358 -0.2496 0.738 0
M  V30 49 H 3.0643 4.2413 -0.0152 0
M  V30 50 H 2.3172 4.252 -1.609 0
M  V30 51 H -2.112 -2.0404 -0.4803 0
M  V30 52 H 1.7912 -1.6988 -0.5105 0
M  V30 53 H 0.4401 -1.3154 -1.5556 0
M  V30 54 H 2.8685 6.7357 0.1056 0
M  V30 55 H 0.3748 -2.6971 1.1594 0
M  V30 56 H -3.3419 -2.9946 1.2981 0
M  V30 57 H -1.9578 -3.0561 2.3855 0
M  V30 58 H 0.9753 7.1678 -1.4117 0
M  V30 59 H 1.8776 6.5045 -2.7868 0
M  V30 60 H 2.4042 8.0069 -2.0094 0
M  V30 61 H 4.9536 5.6522 -0.6905 0
M  V30 62 H 4.3529 5.6793 -2.3581 0
M  V30 63 H 4.6914 7.1976 -1.5084 0
M  V30 64 H -2.6301 -5.3264 1.3591 0
M  V30 65 H 1.7574 -4.4184 0.5716 0
M  V30 66 H 2.1013 -3.8799 -1.0646 0
M  V30 67 H -1.3918 -3.2997 -2.1947 0
M  V30 68 H -0.4834 -4.7528 -2.5826 0
M  V30 69 H 0.3234 -3.201 -2.6206 0
M  V30 70 H -1.4811 -7.0453 0.295 0
M  V30 71 H -1.1641 -6.5554 -1.3436 0
M  V30 72 H 2.601 -6.2764 -0.7441 0
M  V30 73 H 1.4037 -6.0429 -1.9906 0
M  V30 74 H 0.8897 -6.8753 0.9125 0
M  V30 75 H 0.1742 -8.7618 -0.134 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 4 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 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 9 12
M  V30 30 1 15 17
M  V30 31 2 22 23
M  V30 32 1 27 28
M  V30 33 1 1 30
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 4 33
M  V30 37 1 5 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 10 42
M  V30 46 1 10 43
M  V30 47 1 11 44
M  V30 48 1 11 45
M  V30 49 1 11 46
M  V30 50 1 12 47
M  V30 51 1 12 48
M  V30 52 1 13 49
M  V30 53 1 13 50
M  V30 54 1 14 51
M  V30 55 1 15 52
M  V30 56 1 15 53
M  V30 57 1 16 54
M  V30 58 1 17 55
M  V30 59 1 18 56
M  V30 60 1 18 57
M  V30 61 1 19 58
M  V30 62 1 19 59
M  V30 63 1 19 60
M  V30 64 1 20 61
M  V30 65 1 20 62
M  V30 66 1 20 63
M  V30 67 1 22 64
M  V30 68 1 24 65
M  V30 69 1 24 66
M  V30 70 1 25 67
M  V30 71 1 25 68
M  V30 72 1 25 69
M  V30 73 1 26 70
M  V30 74 1 26 71
M  V30 75 1 27 72
M  V30 76 1 27 73
M  V30 77 1 28 74
M  V30 78 1 29 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 6 9 14 17 21 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04704

>  <SMILES>
CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

>  <SYNONYMS>


$$$$
DB04705
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 O 8.678 0.0 -1.3496 0
M  V30 2 C 7.7365 -0.0683 -0.2698 0
M  V30 3 C 6.3296 0.1145 -0.8752 0
M  V30 4 C 8.1021 1.0578 0.6978 0
M  V30 5 C 7.9092 -1.4281 0.4096 0
M  V30 6 C 5.1708 0.0865 0.1282 0
M  V30 7 C 3.824 0.284 -0.5828 0
M  V30 8 C 2.5855 0.0858 0.3338 0 CFG=2
M  V30 9 C 1.2791 0.1072 -0.5164 0 CFG=2
M  V30 10 C 2.5712 1.1427 1.4426 0
M  V30 11 C -0.105 -0.0804 0.1827 0 CFG=2
M  V30 12 C 1.2735 -1.0126 -1.6011 0
M  V30 13 C -0.9802 -0.3815 -1.0592 0 CFG=1
M  V30 14 C -0.7079 1.1788 0.8328 0
M  V30 15 C -0.0556 -1.2443 1.2013 0
M  V30 16 C -0.1856 -1.4266 -1.825 0
M  V30 17 C -2.4448 -0.6955 -0.7296 0 CFG=1
M  V30 18 C -2.1876 0.984 1.2077 0
M  V30 19 C -3.0754 0.502 0.0329 0 CFG=2
M  V30 20 C -3.2423 -0.984 -2.0115 0
M  V30 21 C -4.5772 0.2117 0.4346 0 CFG=2
M  V30 22 C -4.7251 -0.932 -1.8197 0
M  V30 23 C -5.3405 -0.421 -0.7382 0
M  V30 24 C -5.2526 1.5646 0.8106 0
M  V30 25 C -4.6619 -0.7561 1.6391 0
M  V30 26 C -6.8518 -0.4477 -0.6394 0
M  V30 27 C -6.7713 1.4915 0.9647 0
M  V30 28 C -7.43 0.9231 -0.2886 0 CFG=2
M  V30 29 O -8.8332 0.796 -0.068 0
M  V30 30 H 8.4833 -0.7285 -1.9636 0
M  V30 31 H 6.3041 1.0618 -1.4312 0
M  V30 32 H 6.1681 -0.6629 -1.6343 0
M  V30 33 H 9.1546 0.986 0.9964 0
M  V30 34 H 7.4909 1.0388 1.605 0
M  V30 35 H 7.9845 2.0364 0.2185 0
M  V30 36 H 8.9553 -1.5883 0.6953 0
M  V30 37 H 7.6488 -2.2424 -0.2758 0
M  V30 38 H 7.2928 -1.5211 1.3089 0
M  V30 39 H 5.318 0.8775 0.8684 0
M  V30 40 H 5.1581 -0.8708 0.6596 0
M  V30 41 H 3.7926 1.2857 -1.0303 0
M  V30 42 H 3.7836 -0.4298 -1.4126 0
M  V30 43 H 2.6803 -0.8988 0.8088 0
M  V30 44 H 1.2557 1.0709 -1.0481 0
M  V30 45 H 1.8164 0.9167 2.1978 0
M  V30 46 H 3.5192 1.1808 1.9854 0
M  V30 47 H 2.3735 2.1405 1.0373 0
M  V30 48 H 1.7106 -0.6375 -2.5335 0
M  V30 49 H 1.8566 -1.8874 -1.2914 0
M  V30 50 H -0.9891 0.5202 -1.6949 0
M  V30 51 H -0.1656 1.462 1.7384 0
M  V30 52 H -0.6276 2.0318 0.1466 0
M  V30 53 H 0.5148 -0.9626 2.092 0
M  V30 54 H 0.4178 -2.14 0.7873 0
M  V30 55 H -1.0475 -1.5448 1.5489 0
M  V30 56 H -0.4368 -1.4379 -2.8904 0
M  V30 57 H -0.3632 -2.4344 -1.4333 0
M  V30 58 H -2.4892 -1.5934 -0.1028 0
M  V30 59 H -2.5666 1.9393 1.5886 0
M  V30 60 H -2.2385 0.2806 2.0437 0
M  V30 61 H -3.0925 1.3398 -0.6832 0
M  V30 62 H -2.9801 -0.2671 -2.7995 0
M  V30 63 H -2.9719 -1.979 -2.3851 0
M  V30 64 H -5.3173 -1.3523 -2.6307 0
M  V30 65 H -5.0293 2.3133 0.0382 0
M  V30 66 H -4.833 1.9531 1.7462 0
M  V30 67 H -4.1056 -1.6812 1.4571 0
M  V30 68 H -4.2669 -0.3001 2.5528 0
M  V30 69 H -5.6925 -1.048 1.8676 0
M  V30 70 H -7.1583 -1.1852 0.113 0
M  V30 71 H -7.3102 -0.7934 -1.575 0
M  V30 72 H -7.0431 0.8898 1.8406 0
M  V30 73 H -7.1701 2.4935 1.1667 0
M  V30 74 H -7.2863 1.6098 -1.1319 0
M  V30 75 H -9.1776 1.6832 0.1318 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 6 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 1 11 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 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 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 13 16
M  V30 30 1 18 19
M  V30 31 2 22 23
M  V30 32 1 27 28
M  V30 33 1 1 30
M  V30 34 1 3 31
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 4 34
M  V30 38 1 4 35
M  V30 39 1 5 36
M  V30 40 1 5 37
M  V30 41 1 5 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 10 46
M  V30 50 1 10 47
M  V30 51 1 12 48
M  V30 52 1 12 49
M  V30 53 1 13 50
M  V30 54 1 14 51
M  V30 55 1 14 52
M  V30 56 1 15 53
M  V30 57 1 15 54
M  V30 58 1 15 55
M  V30 59 1 16 56
M  V30 60 1 16 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 20 62
M  V30 66 1 20 63
M  V30 67 1 22 64
M  V30 68 1 24 65
M  V30 69 1 24 66
M  V30 70 1 25 67
M  V30 71 1 25 68
M  V30 72 1 25 69
M  V30 73 1 26 70
M  V30 74 1 26 71
M  V30 75 1 27 72
M  V30 76 1 27 73
M  V30 77 1 28 74
M  V30 78 1 29 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 8 9 11 13 17 19 21 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04705

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O

>  <SYNONYMS>
5-Cholestene-3beta,25-diol; Cholest-5-ene-3beta,25-diol

$$$$
DB04706
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 O -3.0195 3.1786 0.7939 0
M  V30 2 C -1.618 3.3597 0.9716 0 CFG=1
M  V30 3 C -1.4162 4.4238 2.0041 0
M  V30 4 C -0.9847 1.9984 1.3232 0 CFG=2
M  V30 5 C -0.6312 4.3002 3.0889 0
M  V30 6 C 0.3615 2.1834 2.0923 0 CFG=1
M  V30 7 C -0.7312 1.1605 0.0562 0 CFG=1
M  V30 8 C 0.1535 3.0221 3.4147 0 CFG=1
M  V30 9 C -0.3824 5.4741 4.0036 0
M  V30 10 C 1.08 0.8254 2.305 0
M  V30 11 C -0.1451 -0.2469 0.3377 0 CFG=2
M  V30 12 C -1.9002 0.8848 -0.8768 0
M  V30 13 C 1.5224 3.4217 4.0591 0
M  V30 14 C -0.6461 2.2241 4.4719 0
M  V30 15 C 1.0897 5.9133 3.9371 0 CFG=2
M  V30 16 C 1.2118 -0.0172 1.0247 0
M  V30 17 C -0.0826 -0.8003 -1.1219 0 CFG=2
M  V30 18 C -1.0551 -1.1314 1.2239 0
M  V30 19 C -1.4117 -0.2793 -1.7463 0
M  V30 20 C 2.0482 4.7725 3.5631 0
M  V30 21 O 1.4744 6.4587 5.2015 0
M  V30 22 C 0.1137 -2.3278 -1.365 0 CFG=1
M  V30 23 C 0.135 -2.6289 -2.8889 0
M  V30 24 C 1.3876 -2.8602 -0.7012 0
M  V30 25 C 0.1232 -4.1247 -3.234 0
M  V30 26 C -0.0363 -4.3416 -4.7439 0
M  V30 27 C -0.172 -5.8237 -5.1404 0
M  V30 28 C 1.0815 -6.6353 -4.8107 0
M  V30 29 C -0.4789 -5.9338 -6.6361 0
M  V30 30 H -3.4074 4.0483 0.6046 0
M  V30 31 H -1.2097 3.7317 0.0241 0
M  V30 32 H -1.9064 5.3753 1.8104 0
M  V30 33 H -1.6961 1.4505 1.9514 0
M  V30 34 H 1.0223 2.7735 1.4376 0
M  V30 35 H 0.0067 1.7224 -0.5415 0
M  V30 36 H -1.0196 6.3315 3.7523 0
M  V30 37 H -0.6635 5.2038 5.0292 0
M  V30 38 H 2.0921 0.988 2.688 0
M  V30 39 H 0.5605 0.231 3.0624 0
M  V30 40 H -2.1552 1.7551 -1.49 0
M  V30 41 H -2.7995 0.5947 -0.322 0
M  V30 42 H 1.4209 3.4811 5.1518 0
M  V30 43 H 2.2872 2.6607 3.8865 0
M  V30 44 H -0.09 1.349 4.8228 0
M  V30 45 H -0.8569 2.8345 5.3586 0
M  V30 46 H -1.6133 1.8813 4.0918 0
M  V30 47 H 1.204 6.7204 3.2045 0
M  V30 48 H 1.6906 -0.9622 1.2927 0
M  V30 49 H 1.8998 0.4923 0.3377 0
M  V30 50 H 0.7402 -0.2832 -1.639 0
M  V30 51 H -1.2876 -0.6689 2.1867 0
M  V30 52 H -2.012 -1.3578 0.7431 0
M  V30 53 H -0.5745 -2.0892 1.4472 0
M  V30 54 H -2.1832 -1.0572 -1.7798 0
M  V30 55 H -1.2391 0.0591 -2.7743 0
M  V30 56 H 3.042 4.9553 3.9884 0
M  V30 57 H 2.1638 4.7305 2.4732 0
M  V30 58 H 1.4395 5.7435 5.8597 0
M  V30 59 H -0.7405 -2.8655 -0.934 0
M  V30 60 H 1.0155 -2.1578 -3.3441 0
M  V30 61 H -0.7417 -2.1756 -3.3641 0
M  V30 62 H 1.3141 -2.8236 0.387 0
M  V30 63 H 1.5677 -3.911 -0.9424 0
M  V30 64 H 2.2667 -2.2867 -1.0126 0
M  V30 65 H -0.7003 -4.6174 -2.7041 0
M  V30 66 H 1.0565 -4.5877 -2.9024 0
M  V30 67 H -0.9309 -3.804 -5.0841 0
M  V30 68 H 0.8175 -3.893 -5.2675 0
M  V30 69 H -1.017 -6.2587 -4.5917 0
M  V30 70 H 1.2518 -6.6853 -3.7311 0
M  V30 71 H 1.971 -6.1993 -5.2778 0
M  V30 72 H 0.9823 -7.6655 -5.1696 0
M  V30 73 H -1.3987 -5.3942 -6.8859 0
M  V30 74 H 0.334 -5.5169 -7.2405 0
M  V30 75 H -0.6175 -6.9798 -6.9293 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 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 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 1 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 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 6 8
M  V30 30 1 11 16
M  V30 31 1 15 20
M  V30 32 1 17 19
M  V30 33 1 1 30
M  V30 34 1 2 31
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 6 34
M  V30 38 1 7 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 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 15 47
M  V30 51 1 16 48
M  V30 52 1 16 49
M  V30 53 1 17 50
M  V30 54 1 18 51
M  V30 55 1 18 52
M  V30 56 1 18 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 21 58
M  V30 62 1 22 59
M  V30 63 1 23 60
M  V30 64 1 23 61
M  V30 65 1 24 62
M  V30 66 1 24 63
M  V30 67 1 24 64
M  V30 68 1 25 65
M  V30 69 1 25 66
M  V30 70 1 26 67
M  V30 71 1 26 68
M  V30 72 1 27 69
M  V30 73 1 28 70
M  V30 74 1 28 71
M  V30 75 1 28 72
M  V30 76 1 29 73
M  V30 77 1 29 74
M  V30 78 1 29 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 4 6 7 8 11 15 17 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04706

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

>  <SYNONYMS>
(3β,7β)-cholest-5-ene-3,7-diol; 7β-hydroxycholesterol

$$$$
DB04707
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 -1.3826 0.4065 1.5453 0
M  V30 2 O -1.1676 0.6928 2.9493 0
M  V30 3 O -2.7126 0.1357 1.0438 0
M  V30 4 N -0.3667 -0.9135 1.1526 0
M  V30 5 C -0.7066 1.7437 0.5824 0
M  V30 6 C 1.0879 -0.7071 1.4769 0
M  V30 7 C -0.8915 -2.2297 1.5999 0
M  V30 8 C -0.6702 1.7074 -0.8244 0
M  V30 9 C -0.2011 2.8509 1.2903 0
M  V30 10 C 1.9333 -2.0003 1.5167 0
M  V30 11 C -0.5488 -3.3196 0.5824 0
M  V30 12 C -0.0924 2.8126 -1.4863 0
M  V30 13 C -1.1833 0.6046 -1.656 0
M  V30 14 C 0.358 3.9302 0.6104 0
M  V30 15 N 1.9394 -2.8615 0.3316 0
M  V30 16 C 0.6474 -3.0341 -0.327 0
M  V30 17 C -0.0076 2.8246 -2.9731 0
M  V30 18 C 0.416 3.9111 -0.7783 0
M  V30 19 C -1.091 0.6586 -2.9888 0
M  V30 20 O 0.4971 3.7574 -3.5872 0
M  V30 21 N -0.5219 1.7263 -3.6213 0
M  V30 22 H 1.5126 -0.0424 0.7161 0
M  V30 23 H 1.1871 -0.2155 2.4511 0
M  V30 24 H -0.5059 -2.4766 2.5953 0
M  V30 25 H -1.9819 -2.2068 1.708 0
M  V30 26 H -0.2422 2.883 2.3785 0
M  V30 27 H 1.6445 -2.6091 2.3813 0
M  V30 28 H 2.973 -1.7138 1.7191 0
M  V30 29 H -0.4085 -4.2718 1.1088 0
M  V30 30 H -1.4224 -3.4648 -0.0671 0
M  V30 31 H -1.6506 -0.2584 -1.1964 0
M  V30 32 H 0.7452 4.7846 1.1613 0
M  V30 33 H 2.6008 -2.4945 -0.3533 0
M  V30 34 H 0.7485 -3.8744 -1.0243 0
M  V30 35 H 0.438 -2.1605 -0.957 0
M  V30 36 H 0.8532 4.7527 -1.3132 0
M  V30 37 H -1.4665 -0.1376 -3.6248 0
M  V30 38 H -0.4641 1.7491 -4.633 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 1 8 13
M  V30 13 2 9 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 2 17 20
M  V30 20 1 17 21
M  V30 21 1 14 18
M  V30 22 1 15 16
M  V30 23 1 19 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 9 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 11 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 16 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04707

>  <SMILES>
O=C1NC=CC2=C(C=CC=C12)S(=O)(=O)N1CCCNCC1

>  <SYNONYMS>
Hydroxy-fasudil

$$$$
DB04708
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 92 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6392 -2.879 -1.1988 0
M  V30 2 C -0.4893 -2.5062 -0.9016 0
M  V30 3 C -1.3274 -3.1394 0.1603 0
M  V30 4 C -1.2346 -1.3202 -1.5484 0 CFG=2
M  V30 5 C -2.4763 -2.4502 0.1073 0
M  V30 6 C -0.8589 -4.2953 0.9667 0 CFG=1
M  V30 7 N -2.5022 -1.4455 -0.8173 0
M  V30 8 C -1.4252 -1.6086 -3.0513 0
M  V30 9 C -0.563 0.015 -1.1798 0
M  V30 10 C -0.038 -3.9487 2.1866 0
M  V30 11 C -1.9842 -5.1219 1.6304 0
M  V30 12 C -2.1963 -0.5544 -3.8151 0
M  V30 13 C 0.8571 0.2178 -1.7415 0 CFG=2
M  V30 14 C -0.3025 -4.8479 3.234 0
M  V30 15 C 0.9243 -2.9576 2.3311 0
M  V30 16 C -1.3332 -5.8683 2.817 0 CFG=1
M  V30 17 C -3.5968 -0.5211 -3.7597 0
M  V30 18 C -1.5277 0.4054 -4.5875 0
M  V30 19 O 1.8133 -0.4827 -0.9358 0
M  V30 20 C 1.2427 1.7217 -1.7562 0 CFG=1
M  V30 21 C 0.393 -4.765 4.4317 0
M  V30 22 C 1.6084 -2.8579 3.5437 0
M  V30 23 C -2.3768 -6.2261 3.875 0
M  V30 24 C -4.3114 0.4629 -4.4438 0
M  V30 25 C -2.2439 1.3903 -5.2694 0
M  V30 26 N 1.2646 2.2465 -0.3944 0
M  V30 27 C 2.6195 1.9229 -2.43 0
M  V30 28 C 1.3453 -3.7559 4.5861 0
M  V30 29 C -1.9034 -7.2867 4.8448 0
M  V30 30 C -3.6346 1.4209 -5.1948 0
M  V30 31 C 0.6385 3.3875 -0.0136 0
M  V30 32 C 2.9638 3.3771 -2.6629 0
M  V30 33 O -0.9422 -8.0229 4.6664 0
M  V30 34 N -2.6709 -7.4032 5.9669 0
M  V30 35 O -0.1102 4.0581 -0.7069 0
M  V30 36 O 0.9773 3.6708 1.2675 0
M  V30 37 C 2.4353 4.067 -3.7621 0
M  V30 38 C 3.7909 4.0639 -1.7634 0
M  V30 39 C 0.4511 4.9135 1.7678 0 CFG=2
M  V30 40 C 2.7323 5.4166 -3.9586 0
M  V30 41 C 4.084 5.4138 -1.9601 0
M  V30 42 C 1.2351 6.107 1.2311 0
M  V30 43 C 0.7558 4.9824 3.2465 0
M  V30 44 C 3.5557 6.0895 -3.0579 0
M  V30 45 O 2.3417 6.3325 2.1293 0
M  V30 46 C 2.1948 5.4513 3.2489 0
M  V30 47 H -3.3527 -2.6028 0.7255 0
M  V30 48 H -0.2638 -4.968 0.3349 0
M  V30 49 H -3.241 -0.752 -0.8667 0
M  V30 50 H -0.4514 -1.7602 -3.5344 0
M  V30 51 H -1.9443 -2.5688 -3.1854 0
M  V30 52 H -1.2144 0.831 -1.5182 0
M  V30 53 H -0.517 0.0954 -0.0843 0
M  V30 54 H -2.7828 -4.4679 2.0081 0
M  V30 55 H -2.4485 -5.8177 0.9222 0
M  V30 56 H 0.9375 -0.1671 -2.7617 0
M  V30 57 H 1.1636 -2.2746 1.5221 0
M  V30 58 H -0.8127 -6.7591 2.4436 0
M  V30 59 H -4.1422 -1.2674 -3.1857 0
M  V30 60 H -0.4444 0.3948 -4.6737 0
M  V30 61 H 1.7166 -1.4445 -1.1086 0
M  V30 62 H 0.4858 2.2679 -2.3333 0
M  V30 63 H 0.2287 -5.4768 5.2344 0
M  V30 64 H 2.3661 -2.089 3.6732 0
M  V30 65 H -2.6889 -5.3372 4.4371 0
M  V30 66 H -3.2695 -6.6382 3.3874 0
M  V30 67 H -5.397 0.4809 -4.3932 0
M  V30 68 H -1.7175 2.1338 -5.8625 0
M  V30 69 H 1.8385 1.7763 0.2927 0
M  V30 70 H 2.6374 1.4094 -3.4002 0
M  V30 71 H 3.4124 1.4578 -1.8298 0
M  V30 72 H 1.9025 -3.6782 5.5164 0
M  V30 73 H -4.191 2.1882 -5.7269 0
M  V30 74 H -2.4074 -8.1061 6.6455 0
M  V30 75 H -3.4755 -6.8221 6.1539 0
M  V30 76 H 1.7818 3.5612 -4.468 0
M  V30 77 H 4.2017 3.5548 -0.8946 0
M  V30 78 H -0.6239 4.9705 1.5658 0
M  V30 79 H 2.3144 5.946 -4.8104 0
M  V30 80 H 4.7169 5.94 -1.2501 0
M  V30 81 H 1.6331 5.9629 0.2238 0
M  V30 82 H 0.6232 7.0148 1.2482 0
M  V30 83 H 0.1217 5.7401 3.7214 0
M  V30 84 H 0.6353 4.0332 3.7759 0
M  V30 85 H 3.7805 7.142 -3.207 0
M  V30 86 H 2.8887 4.6147 3.1132 0
M  V30 87 H 2.4623 5.9781 4.1692 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 6 10
M  V30 10 1 6 11
M  V30 11 1 8 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 12 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 2 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 2 18 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 2 40 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 5 7
M  V30 47 1 14 16
M  V30 48 1 22 28
M  V30 49 1 25 30
M  V30 50 1 41 44
M  V30 51 1 45 46
M  V30 52 1 5 47
M  V30 53 1 6 48
M  V30 54 1 7 49
M  V30 55 1 8 50
M  V30 56 1 8 51
M  V30 57 1 9 52
M  V30 58 1 9 53
M  V30 59 1 11 54
M  V30 60 1 11 55
M  V30 61 1 13 56
M  V30 62 1 15 57
M  V30 63 1 16 58
M  V30 64 1 17 59
M  V30 65 1 18 60
M  V30 66 1 19 61
M  V30 67 1 20 62
M  V30 68 1 21 63
M  V30 69 1 22 64
M  V30 70 1 23 65
M  V30 71 1 23 66
M  V30 72 1 24 67
M  V30 73 1 25 68
M  V30 74 1 26 69
M  V30 75 1 27 70
M  V30 76 1 27 71
M  V30 77 1 28 72
M  V30 78 1 30 73
M  V30 79 1 34 74
M  V30 80 1 34 75
M  V30 81 1 37 76
M  V30 82 1 38 77
M  V30 83 1 39 78
M  V30 84 1 40 79
M  V30 85 1 41 80
M  V30 86 1 42 81
M  V30 87 1 42 82
M  V30 88 1 43 83
M  V30 89 1 43 84
M  V30 90 1 44 85
M  V30 91 1 46 86
M  V30 92 1 46 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 13 16 20 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04708

>  <SMILES>
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]3CCOC3)(CC3=CC=CC=C3)C2=O)C2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04711
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 I -5.4032 1.4795 -2.6119 0
M  V30 2 C -5.354 -0.4714 -3.4773 0
M  V30 3 C -4.1217 -1.1529 -3.5747 0
M  V30 4 C -6.5337 -1.0809 -3.9446 0
M  V30 5 N -2.9454 -0.5436 -3.085 0
M  V30 6 C -4.0832 -2.422 -4.1805 0
M  V30 7 C -6.4851 -2.3635 -4.5089 0
M  V30 8 C -7.821 -0.3849 -3.8368 0
M  V30 9 C -2.3292 -0.9829 -1.9237 0
M  V30 10 I -2.2914 -3.4674 -4.5532 0
M  V30 11 C -5.2606 -3.0264 -4.6341 0
M  V30 12 I -8.1835 -3.3763 -5.2233 0
M  V30 13 O -8.6004 -0.4426 -2.9082 0
M  V30 14 O -8.0378 0.352 -4.9396 0
M  V30 15 O -2.7157 -1.9325 -1.2507 0
M  V30 16 C -1.1212 -0.1386 -1.5621 0
M  V30 17 C -0.4034 -0.6604 -0.3199 0
M  V30 18 C 0.8141 0.1971 0.0205 0
M  V30 19 C 1.5313 -0.3239 1.2634 0
M  V30 20 C 2.7511 0.5083 1.6128 0
M  V30 21 O 3.0746 1.5223 1.0034 0
M  V30 22 N 3.4373 -0.0019 2.7035 0
M  V30 23 C 4.5755 0.6465 3.2309 0
M  V30 24 C 4.484 1.3267 4.4643 0
M  V30 25 C 5.8101 0.6046 2.5578 0
M  V30 26 I 2.6294 1.3277 5.5218 0
M  V30 27 C 5.6081 1.9969 4.9829 0
M  V30 28 I 6.1277 -0.5183 0.8028 0
M  V30 29 C 6.9249 1.2686 3.0808 0
M  V30 30 C 6.8252 1.9678 4.2875 0
M  V30 31 C 5.5233 2.7007 6.2673 0
M  V30 32 I 8.5721 2.9137 4.9765 0
M  V30 33 O 5.7227 2.2184 7.3637 0
M  V30 34 O 5.1838 3.9851 6.0718 0
M  V30 35 H -2.7025 0.37 -3.4496 0
M  V30 36 H -5.2207 -4.0126 -5.093 0
M  V30 37 H -8.9122 0.7695 -4.7859 0
M  V30 38 H -1.4609 0.8906 -1.3957 0
M  V30 39 H -0.4363 -0.1346 -2.4183 0
M  V30 40 H -0.0898 -1.6989 -0.4843 0
M  V30 41 H -1.0968 -0.6709 0.5303 0
M  V30 42 H 0.5001 1.2357 0.1837 0
M  V30 43 H 1.5084 0.207 -0.8289 0
M  V30 44 H 0.8513 -0.3113 2.1234 0
M  V30 45 H 1.8558 -1.359 1.1037 0
M  V30 46 H 2.9862 -0.7028 3.2799 0
M  V30 47 H 7.8749 1.2316 2.5507 0
M  V30 48 H 5.1519 4.3759 6.9706 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 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 9 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 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 1 25 28
M  V30 28 2 25 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 1 31 34
M  V30 34 1 7 11
M  V30 35 1 29 30
M  V30 36 1 5 35
M  V30 37 1 11 36
M  V30 38 1 14 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 19 45
M  V30 47 1 22 46
M  V30 48 1 29 47
M  V30 49 1 34 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04711

>  <SMILES>
OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

>  <SYNONYMS>
3,3'-(adipoyldiimino)bis(2,4,6-triiodobenzoic acid); Adipiodona; Adipiodone; Adipiodonum

$$$$
DB04712
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 1.906 -1.4292 -2.7805 0
M  V30 2 C 0.6433 -1.9049 -2.3013 0 CFG=1
M  V30 3 C 0.1164 -0.8145 -1.4312 0
M  V30 4 C -0.2752 -2.2046 -3.5016 0 CFG=1
M  V30 5 N 0.5787 -0.4759 -0.244 0
M  V30 6 N -0.8599 0.0553 -1.8446 0
M  V30 7 O -1.3772 -3.038 -3.1291 0
M  V30 8 C -0.7986 -0.8974 -4.1324 0 CFG=1
M  V30 9 C -0.1385 0.649 0.1302 0
M  V30 10 C -1.0273 0.9944 -0.8666 0
M  V30 11 C -1.5736 -0.0186 -3.1211 0 CFG=1
M  V30 12 O 0.2711 -0.1436 -4.7258 0
M  V30 13 C 0.101 1.3253 1.4529 0
M  V30 14 C -3.0058 -0.5356 -2.8955 0
M  V30 15 N 1.0242 0.6286 2.3317 0
M  V30 16 O -3.8387 0.515 -2.3976 0
M  V30 17 C 1.4039 1.0409 3.5871 0
M  V30 18 C 0.9282 2.2094 4.192 0
M  V30 19 C 2.3097 0.2579 4.3152 0
M  V30 20 C 1.3429 2.5853 5.475 0
M  V30 21 C 2.7292 0.6259 5.5975 0
M  V30 22 C 2.2444 1.7928 6.1783 0
M  V30 23 H 2.3846 -1.1303 -1.9795 0
M  V30 24 H 0.8132 -2.8102 -1.7089 0
M  V30 25 H 0.3028 -2.7449 -4.2618 0
M  V30 26 H -1.0131 -3.9041 -2.8674 0
M  V30 27 H -1.472 -1.1472 -4.9608 0
M  V30 28 H -1.7494 1.7958 -0.9525 0
M  V30 29 H -1.6062 1.0144 -3.4924 0
M  V30 30 H 1.0802 -0.2674 -4.1855 0
M  V30 31 H -0.8683 1.4309 1.9555 0
M  V30 32 H 0.4845 2.3322 1.247 0
M  V30 33 H -3.0394 -1.3565 -2.1721 0
M  V30 34 H -3.4526 -0.8721 -3.8363 0
M  V30 35 H 1.4109 -0.2202 1.9321 0
M  V30 36 H -4.7108 0.123 -2.2138 0
M  V30 37 H 0.2235 2.8537 3.6754 0
M  V30 38 H 2.7009 -0.6588 3.881 0
M  V30 39 H 0.9585 3.4986 5.9211 0
M  V30 40 H 3.433 -0.0012 6.1371 0
M  V30 41 H 2.5672 2.0832 7.174 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 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 11 14
M  V30 14 1 13 15
M  V30 15 1 14 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 2 19 21
M  V30 21 2 20 22
M  V30 22 1 8 11
M  V30 23 2 9 10
M  V30 24 1 21 22
M  V30 25 1 1 23
M  V30 26 1 2 24
M  V30 27 1 4 25
M  V30 28 1 7 26
M  V30 29 1 8 27
M  V30 30 1 10 28
M  V30 31 1 11 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 16 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04712

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2=NC(CNC3=CC=CC=C3)=CN12

>  <SYNONYMS>


$$$$
DB04713
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 I -3.9793 -3.4914 0.6488 0
M  V30 2 C -2.368 -2.18 0.6737 0
M  V30 3 C -2.542 -0.8764 1.1359 0
M  V30 4 C -1.117 -2.6101 0.2351 0
M  V30 5 C -1.4586 0.005 1.1526 0
M  V30 6 C -0.034 -1.7281 0.2522 0
M  V30 7 C -0.1976 -0.4097 0.7006 0
M  V30 8 C 0.9696 0.5542 0.6984 0
M  V30 9 C 1.4743 0.8855 -0.708 0 CFG=1
M  V30 10 N 0.3489 1.4558 -1.562 0 CHG=1
M  V30 11 C 2.5677 1.9728 -0.5403 0
M  V30 12 O 2.1403 3.0773 -1.0152 0
M  V30 13 O 3.6475 1.6318 -0.0165 0 CHG=-1
M  V30 14 H -3.51 -0.5371 1.4977 0
M  V30 15 H -0.9666 -3.6301 -0.1107 0
M  V30 16 H -1.6076 1.0128 1.5375 0
M  V30 17 H 0.9413 -2.087 -0.0725 0
M  V30 18 H 0.6873 1.4762 1.225 0
M  V30 19 H 1.7765 0.1103 1.2963 0
M  V30 20 H 1.8567 0.0111 -1.243 0
M  V30 21 H 0.5553 2.484 -1.4938 0
M  V30 22 H -0.5958 1.2615 -1.2328 0
M  V30 23 H 0.4846 1.2321 -2.5485 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 11 12
M  V30 12 1 11 13
M  V30 13 1 6 7
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 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 10 23
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>
DB04713

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

>  <SYNONYMS>
D-p-Iodophenylalanine

$$$$
DB04714
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 P -0.5709 0.7341 2.6122 0 CFG=2
M  V30 2 O -1.2528 -0.5097 3.078 0
M  V30 3 O -1.5128 1.8925 2.0887 0
M  V30 4 O 0.5889 0.5504 1.5215 0
M  V30 5 O 0.2409 1.4835 3.7768 0
M  V30 6 P -2.5263 1.8209 0.8814 0
M  V30 7 C 0.4467 -0.5241 0.6017 0
M  V30 8 O -3.6131 2.8396 0.8701 0
M  V30 9 O -3.0655 0.3259 0.8086 0
M  V30 10 O -1.614 1.9104 -0.4254 0
M  V30 11 C 1.4217 -0.3137 -0.5564 0
M  V30 12 C 1.4356 -1.3575 -1.655 0
M  V30 13 C 0.6556 -2.4509 -1.6915 0
M  V30 14 C 2.4238 -1.0853 -2.7589 0
M  V30 15 H 0.7481 2.2373 3.429 0
M  V30 16 H 0.6671 -1.4577 1.1301 0
M  V30 17 H -0.5829 -0.5616 0.2344 0
M  V30 18 H -3.7897 0.1524 1.4406 0
M  V30 19 H -2.1433 2.2039 -1.1904 0
M  V30 20 H 1.2101 0.6651 -1.007 0
M  V30 21 H 2.4343 -0.231 -0.1395 0
M  V30 22 H -0.0684 -2.6846 -0.918 0
M  V30 23 H 0.7183 -3.1608 -2.512 0
M  V30 24 H 2.4043 -1.8597 -3.5329 0
M  V30 25 H 2.1999 -0.1279 -3.2406 0
M  V30 26 H 3.4408 -1.0435 -2.3557 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 2 12 13
M  V30 13 1 12 14
M  V30 14 1 5 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 11 20
M  V30 20 1 11 21
M  V30 21 1 13 22
M  V30 22 1 13 23
M  V30 23 1 14 24
M  V30 24 1 14 25
M  V30 25 1 14 26
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>
DB04714

>  <SMILES>
CC(=C)CCO[P@](O)(=O)OP(O)(O)=O

>  <SYNONYMS>


$$$$
DB04715
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 -5.1179 -1.5173 0.8782 0
M  V30 2 C -4.0368 -1.0304 0.5518 0
M  V30 3 C -3.4835 0.1312 1.3098 0
M  V30 4 C -3.2531 -1.5878 -0.6079 0
M  V30 5 C -2.2956 0.7714 0.9281 0
M  V30 6 C -4.1858 0.5935 2.428 0
M  V30 7 C -1.7765 1.8437 1.672 0
M  V30 8 C -3.7097 1.685 3.1501 0
M  V30 9 C -0.5811 2.5765 1.2336 0
M  V30 10 C -2.5224 2.3117 2.7651 0
M  V30 11 N 0.5115 2.0409 0.5654 0
M  V30 12 C -0.2614 3.9204 1.3615 0
M  V30 13 N 0.6883 0.7261 0.2263 0
M  V30 14 C 1.3973 3.08 0.3342 0
M  V30 15 N 0.9521 4.2228 0.8047 0
M  V30 16 C 1.8128 0.4632 -0.3873 0
M  V30 17 C 2.5957 2.771 -0.3381 0
M  V30 18 N 1.9939 -0.8492 -0.7231 0
M  V30 19 C 2.8339 1.508 -0.7068 0
M  V30 20 C 3.1045 -1.4368 -1.4228 0
M  V30 21 C 2.9052 -2.9195 -1.4989 0
M  V30 22 C 3.4002 -3.7016 -2.6892 0
M  V30 23 C 1.9229 -3.5148 -2.4771 0
M  V30 24 H -3.1978 -0.8521 -1.4144 0
M  V30 25 H -2.2536 -1.8892 -0.2835 0
M  V30 26 H -3.763 -2.4773 -0.991 0
M  V30 27 H -1.7671 0.4439 0.0384 0
M  V30 28 H -5.1116 0.1105 2.7354 0
M  V30 29 H -4.2636 2.0499 4.0117 0
M  V30 30 H -2.1751 3.1618 3.3489 0
M  V30 31 H -0.8608 4.6954 1.8227 0
M  V30 32 H 3.3011 3.5681 -0.5399 0
M  V30 33 H 1.234 -1.4651 -0.4565 0
M  V30 34 H 3.7405 1.2278 -1.2229 0
M  V30 35 H 4.0403 -1.2334 -0.8909 0
M  V30 36 H 3.1832 -1.002 -2.4257 0
M  V30 37 H 2.9939 -3.388 -0.5241 0
M  V30 38 H 3.8631 -3.1706 -3.5133 0
M  V30 39 H 3.8163 -4.6874 -2.5115 0
M  V30 40 H 1.3929 -2.8516 -3.152 0
M  V30 41 H 1.3434 -4.3733 -2.1559 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 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 2 9 12
M  V30 12 1 11 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 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 8 10
M  V30 24 2 14 15
M  V30 25 2 17 19
M  V30 26 1 22 23
M  V30 27 1 4 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 10 30
M  V30 34 1 12 31
M  V30 35 1 17 32
M  V30 36 1 18 33
M  V30 37 1 19 34
M  V30 38 1 20 35
M  V30 39 1 20 36
M  V30 40 1 21 37
M  V30 41 1 22 38
M  V30 42 1 22 39
M  V30 43 1 23 40
M  V30 44 1 23 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04715

>  <SMILES>
CC(=O)C1=CC=CC(=C1)C1=CN=C2C=CC(NCC3CC3)=NN12

>  <SYNONYMS>


$$$$
DB04716
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 F 0.6427 2.5728 5.4732 0
M  V30 2 C 0.4058 2.0193 4.2766 0
M  V30 3 C 1.4774 1.5637 3.5082 0
M  V30 4 C -0.8999 1.9117 3.8285 0
M  V30 5 C 1.286 0.9699 2.2351 0
M  V30 6 C -1.1455 1.3374 2.5871 0
M  V30 7 C 2.3157 0.4744 1.3763 0
M  V30 8 C -0.0677 0.8725 1.8003 0
M  V30 9 C 3.7775 0.5225 1.7267 0
M  V30 10 C 2.0076 -0.1007 0.1221 0
M  V30 11 C -0.3305 0.2908 0.5402 0
M  V30 12 O 4.2145 0.9875 2.7727 0
M  V30 13 N 4.6632 0.0066 0.8006 0
M  V30 14 C 0.6696 -0.1899 -0.2931 0
M  V30 15 C 3.0371 -0.6154 -0.7769 0
M  V30 16 N -1.489 0.0504 -0.16 0
M  V30 17 C 4.3148 -0.54 -0.401 0
M  V30 18 N 0.1316 -0.7018 -1.4543 0
M  V30 19 C -1.1726 -0.5484 -1.3569 0
M  V30 20 C -2.2156 -0.9514 -2.3771 0
M  V30 21 C -1.5374 -1.5935 -3.6024 0
M  V30 22 C -3.1856 -1.9756 -1.7625 0
M  V30 23 C -3.0003 0.2865 -2.8455 0
M  V30 24 H 2.4652 1.6897 3.9404 0
M  V30 25 H -1.7126 2.2753 4.449 0
M  V30 26 H -2.1744 1.2599 2.2491 0
M  V30 27 H 5.6394 0.0552 1.0689 0
M  V30 28 H 2.7431 -1.0467 -1.7284 0
M  V30 29 H -2.423 0.2747 0.1488 0
M  V30 30 H 5.1241 -0.905 -1.0252 0
M  V30 31 H -0.9694 -2.4885 -3.3217 0
M  V30 32 H -2.2772 -1.8927 -4.3538 0
M  V30 33 H -0.8392 -0.898 -4.0832 0
M  V30 34 H -2.6508 -2.8622 -1.4018 0
M  V30 35 H -3.7331 -1.5549 -0.9109 0
M  V30 36 H -3.9275 -2.3082 -2.4974 0
M  V30 37 H -2.331 1.0432 -3.2716 0
M  V30 38 H -3.5436 0.7587 -2.0186 0
M  V30 39 H -3.7368 0.0211 -3.6125 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 7 10
M  V30 10 2 8 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 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 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 1 6 8
M  V30 24 1 11 14
M  V30 25 2 15 17
M  V30 26 2 18 19
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 13 27
M  V30 31 1 15 28
M  V30 32 1 16 29
M  V30 33 1 17 30
M  V30 34 1 21 31
M  V30 35 1 21 32
M  V30 36 1 21 33
M  V30 37 1 22 34
M  V30 38 1 22 35
M  V30 39 1 22 36
M  V30 40 1 23 37
M  V30 41 1 23 38
M  V30 42 1 23 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04716

>  <SMILES>
CC(C)(C)C1=NC2=C3C=CNC(=O)C3=C3C=C(F)C=CC3=C2N1

>  <SYNONYMS>
CMP 6; Pyridone 6

$$$$
DB04719
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 Br -2.3469 0.0868 -4.9592 0
M  V30 2 C -1.8721 0.2439 -3.1055 0
M  V30 3 C -2.7933 0.7746 -2.1715 0
M  V30 4 C -0.5901 -0.1775 -2.686 0
M  V30 5 Br -4.5363 1.3491 -2.734 0
M  V30 6 C -2.4469 0.8908 -0.8086 0
M  V30 7 Br 0.7196 -0.904 -3.8616 0
M  V30 8 C -0.2476 -0.0601 -1.325 0
M  V30 9 Br -3.5922 1.5844 0.5383 0
M  V30 10 C -1.1713 0.4631 -0.433 0
M  V30 11 N 0.9151 -0.39 -0.6648 0
M  V30 12 N -0.5226 0.4352 0.7783 0
M  V30 13 C 0.7311 -0.0875 0.5998 0
M  V30 14 N 1.6067 -0.2354 1.6231 0
M  V30 15 C 2.8867 -0.8643 1.3252 0
M  V30 16 C 1.228 -0.0939 3.0159 0
M  V30 17 H -0.9028 0.7565 1.6538 0
M  V30 18 H 2.7665 -1.9492 1.2353 0
M  V30 19 H 3.3191 -0.4791 0.3945 0
M  V30 20 H 3.6186 -0.6677 2.1163 0
M  V30 21 H 0.5109 -0.8712 3.3013 0
M  V30 22 H 0.7798 0.8877 3.2048 0
M  V30 23 H 2.0937 -0.1797 3.6817 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 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 8 10
M  V30 17 1 12 13
M  V30 18 1 12 17
M  V30 19 1 15 18
M  V30 20 1 15 19
M  V30 21 1 15 20
M  V30 22 1 16 21
M  V30 23 1 16 22
M  V30 24 1 16 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04719

>  <SMILES>
CN(C)C1=NC2=C(Br)C(Br)=C(Br)C(Br)=C2N1

>  <SYNONYMS>


$$$$
DB04720
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.2834 4.4048 1.2834 0
M  V30 2 C 1.1932 2.5138 0.9647 0
M  V30 3 C 2.2464 1.6651 1.3806 0
M  V30 4 C 0.0604 1.9808 0.3091 0
M  V30 5 Br 3.7873 2.3834 2.2717 0
M  V30 6 C 2.1828 0.2748 1.1478 0
M  V30 7 Br -1.4078 3.0356 -0.2889 0
M  V30 8 C -0.0024 0.5928 0.0769 0
M  V30 9 Br 3.5292 -0.9638 1.6573 0
M  V30 10 C 1.0479 -0.2165 0.4972 0
M  V30 11 N -0.981 -0.1665 -0.5325 0
M  V30 12 N 0.6713 -1.4854 0.1219 0
M  V30 13 C -0.5423 -1.3977 -0.4857 0
M  V30 14 S -1.3093 -2.8178 -1.0822 0
M  V30 15 C -2.8301 -2.1101 -1.7572 0
M  V30 16 H 1.1933 -2.3378 0.2658 0
M  V30 17 H -2.6027 -1.3897 -2.548 0
M  V30 18 H -3.4086 -1.6171 -0.9707 0
M  V30 19 H -3.4399 -2.9108 -2.1842 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 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 8 10
M  V30 16 1 12 13
M  V30 17 1 12 16
M  V30 18 1 15 17
M  V30 19 1 15 18
M  V30 20 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04720

>  <SMILES>
CSC1=NC2=C(N1)C(Br)=C(Br)C(Br)=C2Br

>  <SYNONYMS>


$$$$
DB04721
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -3.9433 2.9784 -2.6277 0
M  V30 2 C -2.6456 2.1387 -1.4873 0
M  V30 3 C -2.3622 2.6706 -0.2078 0
M  V30 4 C -1.9778 0.9825 -1.9434 0
M  V30 5 Br -3.2761 4.2458 0.4098 0
M  V30 6 C -1.4071 2.0592 0.638 0
M  V30 7 Br -2.2898 0.1908 -3.6488 0
M  V30 8 C -1.0247 0.3654 -1.108 0
M  V30 9 Br -0.9803 2.7124 2.3726 0
M  V30 10 C -0.7583 0.9137 0.1572 0
M  V30 11 N -0.2523 -0.7673 -1.3431 0
M  V30 12 N 0.1861 0.0722 0.645 0
M  V30 13 C 0.448 -0.9084 -0.2587 0
M  V30 14 C 0.9948 -0.0542 1.8414 0
M  V30 15 N 1.3839 -1.7415 0.2112 0
M  V30 16 C 1.9201 -1.2372 1.4718 0
M  V30 17 C 2.056 -2.7095 -0.6087 0
M  V30 18 H 0.3357 -0.2913 2.6808 0
M  V30 19 H 1.5522 0.8702 2.0078 0
M  V30 20 H 2.9511 -0.8883 1.3411 0
M  V30 21 H 1.9091 -2.0073 2.2502 0
M  V30 22 H 1.3512 -3.2393 -1.2589 0
M  V30 23 H 2.812 -2.2262 -1.2363 0
M  V30 24 H 2.5577 -3.4577 0.0135 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 2 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 8 10
M  V30 18 1 12 13
M  V30 19 1 15 16
M  V30 20 1 14 18
M  V30 21 1 14 19
M  V30 22 1 16 20
M  V30 23 1 16 21
M  V30 24 1 17 22
M  V30 25 1 17 23
M  V30 26 1 17 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04721

>  <SMILES>
CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21

>  <SYNONYMS>


$$$$
DB04723
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 0.9506 1.1884 4.3629 0
M  V30 2 C 0.7357 0.5782 2.6543 0
M  V30 3 C -0.2279 1.4484 1.833 0 CFG=2
M  V30 4 C -0.7142 0.7175 0.589 0
M  V30 5 C 0.4264 2.7672 1.4649 0
M  V30 6 C 0.1839 0.2477 -0.3844 0
M  V30 7 C -2.088 0.5106 0.39 0
M  V30 8 O 1.5779 2.9421 1.1001 0
M  V30 9 O -0.4251 3.8121 1.5467 0
M  V30 10 C -0.272 -0.4284 -1.5205 0
M  V30 11 C -2.5494 -0.1489 -0.7502 0
M  V30 12 N 0.6384 -0.8788 -2.4838 0
M  V30 13 C -1.6431 -0.6125 -1.7026 0
M  V30 14 C 1.0982 -2.0837 -2.4019 0
M  V30 15 N 0.8174 -3.0292 -1.4841 0
M  V30 16 N 1.977 -2.5213 -3.3198 0
M  V30 17 H -0.3128 0.9854 4.7653 0
M  V30 18 H 0.3565 -0.447 2.7314 0
M  V30 19 H 1.728 0.5256 2.1933 0
M  V30 20 H -1.1004 1.6748 2.4619 0
M  V30 21 H 1.2553 0.4108 -0.2808 0
M  V30 22 H -2.8143 0.8731 1.1152 0
M  V30 23 H 0.1142 4.5758 1.2508 0
M  V30 24 H -3.6158 -0.2931 -0.9032 0
M  V30 25 H -1.9994 -1.115 -2.5975 0
M  V30 26 H 1.3327 -3.8916 -1.4326 0
M  V30 27 H 0.1676 -2.8194 -0.7393 0
M  V30 28 H 2.2538 -3.4835 -3.4055 0
M  V30 29 H 2.2365 -1.8721 -4.0504 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 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 10 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 11 13
M  V30 17 1 1 17
M  V30 18 1 2 18
M  V30 19 1 2 19
M  V30 20 1 3 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 9 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 15 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 29 1 16 29
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>
DB04723

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

>  <SYNONYMS>


$$$$
DB04724
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1592 1.2746 -0.7168 0
M  V30 2 C -1.0294 0.7684 -9.0E-4 0
M  V30 3 N -0.6983 -0.0676 1.0531 0
M  V30 4 C -2.5135 1.0363 -0.3034 0 CFG=1
M  V30 5 C 0.7465 -0.3796 1.2506 0 CFG=2
M  V30 6 C -1.7096 -0.8491 1.7571 0
M  V30 7 N -3.2129 -0.1499 -0.8329 0
M  V30 8 C -3.3489 1.7753 0.7586 0
M  V30 9 C 1.052 -1.642 0.4165 0
M  V30 10 C 1.158 -0.5339 2.7256 0
M  V30 11 C -2.4319 -1.8339 0.8687 0
M  V30 12 C -3.4325 -1.3313 -0.1524 0
M  V30 13 C -3.8249 -0.0102 -2.1573 0
M  V30 14 C -2.6303 2.9303 1.4825 0
M  V30 15 O 1.0743 -2.7745 0.8937 0
M  V30 16 N 1.1764 -1.3928 -0.9358 0
M  V30 17 C 2.6444 -0.3452 2.9318 0
M  V30 18 O -4.3569 -2.0876 -0.471 0
M  V30 19 C -2.8447 -0.3934 -3.2336 0
M  V30 20 C -3.5334 3.4909 2.5851 0
M  V30 21 C -2.2314 4.0552 0.5259 0
M  V30 22 C 1.3852 -2.4481 -1.8898 0
M  V30 23 C 3.1778 0.9379 3.1247 0
M  V30 24 C 3.5099 -1.4427 2.9032 0
M  V30 25 C -2.1452 0.5605 -3.957 0
M  V30 26 C -2.5617 -1.7331 -3.5112 0
M  V30 27 C 4.559 1.133 3.2959 0
M  V30 28 C 4.8844 -1.2638 3.072 0
M  V30 29 N -1.2238 0.2751 -4.9056 0
M  V30 30 C -1.6076 -2.0684 -4.4804 0
M  V30 31 C 5.4237 0.016 3.2698 0
M  V30 32 C 5.0999 2.4145 3.4907 0
M  V30 33 C -0.9568 -1.0178 -5.1589 0
M  V30 34 C -1.2922 -3.4066 -4.7743 0
M  V30 35 C 6.804 0.2107 3.44 0
M  V30 36 C 6.4743 2.5916 3.6583 0
M  V30 37 C -0.005 -1.3466 -6.1148 0
M  V30 38 C -0.3318 -3.7077 -5.7375 0
M  V30 39 C 7.3254 1.491 3.6332 0
M  V30 40 C 0.3133 -2.6759 -6.4094 0
M  V30 41 H -2.4575 1.7418 -1.1454 0
M  V30 42 H 1.3346 0.4413 0.8204 0
M  V30 43 H -1.2314 -1.4088 2.5653 0
M  V30 44 H -2.4008 -0.1695 2.2533 0
M  V30 45 H -3.7538 1.0755 1.4957 0
M  V30 46 H -4.2442 2.1754 0.2602 0
M  V30 47 H 0.8685 -1.511 3.1314 0
M  V30 48 H 0.6304 0.2095 3.338 0
M  V30 49 H -1.7091 -2.446 0.3168 0
M  V30 50 H -2.9882 -2.517 1.5244 0
M  V30 51 H -4.7133 -0.6456 -2.251 0
M  V30 52 H -4.1824 1.0182 -2.2888 0
M  V30 53 H -1.7239 2.5479 1.9662 0
M  V30 54 H 1.0268 -0.4423 -1.2734 0
M  V30 55 H -3.7956 2.7105 3.3073 0
M  V30 56 H -4.4629 3.8965 2.1709 0
M  V30 57 H -3.0275 4.2935 3.1323 0
M  V30 58 H -1.5069 3.7127 -0.218 0
M  V30 59 H -3.1032 4.4506 -0.0063 0
M  V30 60 H -1.7675 4.8828 1.0735 0
M  V30 61 H 0.4743 -3.0486 -1.9566 0
M  V30 62 H 2.2138 -3.0818 -1.5627 0
M  V30 63 H 1.6129 -2.0042 -2.8613 0
M  V30 64 H 2.5103 1.7978 3.1401 0
M  V30 65 H 3.1225 -2.4482 2.7446 0
M  V30 66 H -2.2976 1.6236 -3.7898 0
M  V30 67 H -3.0812 -2.5169 -2.962 0
M  V30 68 H 5.5334 -2.1364 3.0444 0
M  V30 69 H 4.4516 3.2875 3.5126 0
M  V30 70 H -1.7935 -4.2186 -4.2521 0
M  V30 71 H 7.4845 -0.6374 3.4221 0
M  V30 72 H 6.879 3.5892 3.8077 0
M  V30 73 H 0.5032 -0.5441 -6.6441 0
M  V30 74 H -0.0903 -4.7432 -5.9631 0
M  V30 75 H 8.3957 1.6271 3.763 0
M  V30 76 H 1.0632 -2.8981 -7.1641 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 7 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 10 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 27 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 11 12
M  V30 41 1 28 31
M  V30 42 1 30 33
M  V30 43 2 36 39
M  V30 44 2 38 40
M  V30 45 1 4 41
M  V30 46 1 5 42
M  V30 47 1 6 43
M  V30 48 1 6 44
M  V30 49 1 8 45
M  V30 50 1 8 46
M  V30 51 1 10 47
M  V30 52 1 10 48
M  V30 53 1 11 49
M  V30 54 1 11 50
M  V30 55 1 13 51
M  V30 56 1 13 52
M  V30 57 1 14 53
M  V30 58 1 16 54
M  V30 59 1 20 55
M  V30 60 1 20 56
M  V30 61 1 20 57
M  V30 62 1 21 58
M  V30 63 1 21 59
M  V30 64 1 21 60
M  V30 65 1 22 61
M  V30 66 1 22 62
M  V30 67 1 22 63
M  V30 68 1 23 64
M  V30 69 1 24 65
M  V30 70 1 25 66
M  V30 71 1 26 67
M  V30 72 1 28 68
M  V30 73 1 32 69
M  V30 74 1 34 70
M  V30 75 1 35 71
M  V30 76 1 36 72
M  V30 77 1 37 73
M  V30 78 1 38 74
M  V30 79 1 39 75
M  V30 80 1 40 76
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>
DB04724

>  <SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CC3=CC=CC=C3N=C2)[C@@H](CC(C)C)C1=O

>  <SYNONYMS>


$$$$
DB04725
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 2.4961 5.4007 3.4636 0
M  V30 2 C 1.8653 4.0102 2.6701 0
M  V30 3 C 0.6424 4.0882 2.0054 0
M  V30 4 C 2.5836 2.8157 2.6937 0
M  V30 5 C 0.1307 2.9596 1.3608 0
M  V30 6 C 2.0724 1.6872 2.0486 0
M  V30 7 C 0.8402 1.7535 1.3856 0
M  V30 8 C 0.3115 0.5847 0.7032 0
M  V30 9 C 0.0443 0.4106 -0.7026 0
M  V30 10 C -0.0664 -0.5832 1.3706 0
M  V30 11 C 0.2614 1.3127 -1.8194 0
M  V30 12 C -0.4338 -0.8695 -0.8339 0
M  V30 13 N -0.4812 -1.438 0.4021 0
M  V30 14 C -0.075 -0.94 2.8247 0
M  V30 15 C 1.5171 1.8984 -2.0173 0
M  V30 16 C -0.7832 1.6218 -2.699 0
M  V30 17 C -0.8722 -1.8237 -1.8782 0
M  V30 18 C -0.9431 -2.8173 0.3842 0
M  V30 19 C 1.1274 -1.7711 3.21 0
M  V30 20 C 1.7264 2.777 -3.0826 0
M  V30 21 C -0.573 2.5001 -3.7644 0
M  V30 22 C -1.5529 -2.9563 -1.0386 0
M  V30 23 O 1.8929 -2.3837 2.4842 0
M  V30 24 O 1.2833 -1.8366 4.5512 0
M  V30 25 C 0.6817 3.0768 -3.9556 0
M  V30 26 C -1.2626 -4.3366 -1.6313 0
M  V30 27 C -3.0747 -2.7324 -0.9851 0
M  V30 28 H 0.0852 5.0205 1.9806 0
M  V30 29 H 3.5406 2.7574 3.2043 0
M  V30 30 H -0.8205 3.0247 0.8373 0
M  V30 31 H 2.6439 0.7618 2.0523 0
M  V30 32 H -0.9781 -1.5084 3.0724 0
M  V30 33 H -0.0775 -0.0279 3.4315 0
M  V30 34 H 2.3411 1.6692 -1.3461 0
M  V30 35 H -1.7692 1.1886 -2.5521 0
M  V30 36 H 0.0027 -2.1972 -2.4221 0
M  V30 37 H -1.5635 -1.3719 -2.5955 0
M  V30 38 H -0.0623 -3.4492 0.5361 0
M  V30 39 H -1.6685 -2.9622 1.1892 0
M  V30 40 H 2.7051 3.2259 -3.2289 0
M  V30 41 H -1.3892 2.7361 -4.4416 0
M  V30 42 H 2.0772 -2.4 4.6661 0
M  V30 43 H 0.8454 3.7611 -4.7838 0
M  V30 44 H -1.6632 -4.4203 -2.6474 0
M  V30 45 H -0.1852 -4.5288 -1.6815 0
M  V30 46 H -1.7135 -5.1286 -1.0232 0
M  V30 47 H -3.515 -2.7868 -1.987 0
M  V30 48 H -3.5616 -3.4932 -0.3647 0
M  V30 49 H -3.324 -1.7516 -0.5651 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 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 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 6 7
M  V30 28 1 12 13
M  V30 29 1 18 22
M  V30 30 1 21 25
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 14 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 17 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 24 42
M  V30 46 1 25 43
M  V30 47 1 26 44
M  V30 48 1 26 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04725

>  <SMILES>
CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1

>  <SYNONYMS>
Licofelone

$$$$
DB04726
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 -1.2823 -0.3204 -5.7 0
M  V30 2 C -1.064 -0.6362 -4.5344 0
M  V30 3 N -0.7341 0.29 -3.588 0
M  V30 4 N -1.1593 -1.9552 -4.1977 0
M  V30 5 C -0.4983 -0.0174 -2.3489 0
M  V30 6 C -0.9538 -2.489 -2.9632 0
M  V30 7 N -0.1623 0.9237 -1.3839 0
M  V30 8 C -0.5904 -1.4653 -1.9227 0
M  V30 9 O -1.0526 -3.6796 -2.7166 0
M  V30 10 C 0.0784 0.5033 -0.0566 0
M  V30 11 C -0.0519 2.3404 -1.7088 0
M  V30 12 N -0.3677 -1.8452 -0.7007 0
M  V30 13 C -0.0295 -0.8699 0.2547 0
M  V30 14 C 0.4234 1.3849 0.9834 0
M  V30 15 C 0.2029 -1.3173 1.5603 0
M  V30 16 C 0.6578 0.937 2.2981 0
M  V30 17 C 0.5461 -0.4319 2.5901 0
M  V30 18 C 1.0235 1.9356 3.3636 0
M  V30 19 C 0.7847 -0.9682 3.9745 0
M  V30 20 H -1.4067 -2.5863 -4.9438 0
M  V30 21 H 0.962 2.707 -1.5131 0
M  V30 22 H -0.7698 2.9304 -1.128 0
M  V30 23 H -0.2598 2.5472 -2.7638 0
M  V30 24 H 0.5179 2.4502 0.7907 0
M  V30 25 H 0.1105 -2.383 1.763 0
M  V30 26 H 2.0093 1.704 3.7792 0
M  V30 27 H 0.2773 1.9274 4.1645 0
M  V30 28 H 1.066 2.9545 2.9643 0
M  V30 29 H 0.6532 -2.0549 4.0135 0
M  V30 30 H 1.8076 -0.7488 4.2964 0
M  V30 31 H 0.0758 -0.5255 4.6815 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 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 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 6 8
M  V30 20 1 12 13
M  V30 21 1 16 17
M  V30 22 1 4 20
M  V30 23 1 11 21
M  V30 24 1 11 22
M  V30 25 1 11 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 18 26
M  V30 29 1 18 27
M  V30 30 1 18 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>
DB04726

>  <SMILES>
CN1C2=CC(C)=C(C)C=C2N=C2C(=O)NC(=O)N=C12

>  <SYNONYMS>
7,8,10-Trimethylbenzo(g)pteridine-2,4(3H,10H)-dione; 7,8,10-Trimethylisoalloxazine; Lumiflavin; Lumiflavine

$$$$
DB04727
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 -5.6621 -4.0418 1.0497 0
M  V30 2 C -5.5568 -4.1633 -0.2834 0
M  V30 3 C -4.7261 -3.2868 -0.9908 0
M  V30 4 C -6.2791 -5.1619 -0.9276 0
M  V30 5 N -4.0411 -2.303 -0.2462 0
M  V30 6 C -4.647 -3.4132 -2.3794 0
M  V30 7 C -6.1843 -5.2914 -2.3123 0
M  V30 8 C -2.9635 -1.5411 -0.6622 0
M  V30 9 C -5.3758 -4.4131 -3.0532 0
M  V30 10 O -2.3977 -1.6662 -1.7405 0
M  V30 11 N -2.6201 -0.6143 0.3098 0
M  V30 12 C -5.2573 -4.5509 -4.5534 0
M  V30 13 C -1.5139 0.2565 0.2787 0
M  V30 14 F -5.2205 -3.3519 -5.1968 0
M  V30 15 F -4.1319 -5.2179 -4.9262 0
M  V30 16 F -6.2975 -5.2351 -5.1083 0
M  V30 17 C -0.3614 0.0 -0.4668 0
M  V30 18 C -1.57 1.4072 1.073 0
M  V30 19 C 0.7161 0.8915 -0.4372 0
M  V30 20 C -0.4957 2.3013 1.1033 0
M  V30 21 C 0.6529 2.0453 0.3481 0
M  V30 22 C 1.7584 2.9803 0.3743 0
M  V30 23 C 3.0083 2.7149 0.9184 0
M  V30 24 C 1.8159 4.3102 -0.1448 0
M  V30 25 O 3.8119 3.8115 0.7633 0
M  V30 26 C 3.6433 1.5905 1.6052 0
M  V30 27 C 0.9724 5.1954 -0.8248 0
M  V30 28 C 3.0915 4.7744 0.1311 0
M  V30 29 C 5.0186 1.3551 1.4578 0
M  V30 30 C 2.9125 0.725 2.4267 0
M  V30 31 N 1.4364 6.4233 -1.1325 0
M  V30 32 N -0.3091 4.8968 -1.2198 0
M  V30 33 N 3.599 5.9785 -0.1625 0
M  V30 34 C 5.6461 0.2803 2.1018 0
M  V30 35 C 3.5386 -0.3489 3.0692 0
M  V30 36 C 2.6991 6.7424 -0.7908 0
M  V30 37 C 4.9056 -0.5786 2.9104 0
M  V30 38 O 5.3881 -1.66 3.5931 0
M  V30 39 C 6.7776 -1.9331 3.4631 0
M  V30 40 H -6.9082 -5.8307 -0.3483 0
M  V30 41 H -4.278 -2.2691 0.7364 0
M  V30 42 H -4.0285 -2.7377 -2.9675 0
M  V30 43 H -6.747 -6.0769 -2.8157 0
M  V30 44 H -3.2969 -0.457 1.0407 0
M  V30 45 H -0.2704 -0.8958 -1.0757 0
M  V30 46 H -2.4503 1.6304 1.6703 0
M  V30 47 H 1.6003 0.6708 -1.0318 0
M  V30 48 H -0.5623 3.1946 1.7218 0
M  V30 49 H 5.6202 2.0114 0.8308 0
M  V30 50 H 1.8496 0.8741 2.5939 0
M  V30 51 H -0.7974 5.6053 -1.7479 0
M  V30 52 H -0.6915 3.969 -1.1271 0
M  V30 53 H 6.7117 0.1485 1.9481 0
M  V30 54 H 2.9528 -1.0104 3.703 0
M  V30 55 H 3.0257 7.742 -1.0621 0
M  V30 56 H 7.0401 -2.1588 2.4243 0
M  V30 57 H 7.0013 -2.8204 4.0631 0
M  V30 58 H 7.3807 -1.1067 3.8535 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 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 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 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 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 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 2 31 36
M  V30 36 2 34 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 7 9
M  V30 40 1 20 21
M  V30 41 1 25 28
M  V30 42 1 33 36
M  V30 43 1 35 37
M  V30 44 1 4 40
M  V30 45 1 5 41
M  V30 46 1 6 42
M  V30 47 1 7 43
M  V30 48 1 11 44
M  V30 49 1 17 45
M  V30 50 1 18 46
M  V30 51 1 19 47
M  V30 52 1 20 48
M  V30 53 1 29 49
M  V30 54 1 30 50
M  V30 55 1 32 51
M  V30 56 1 32 52
M  V30 57 1 34 53
M  V30 58 1 35 54
M  V30 59 1 36 55
M  V30 60 1 39 56
M  V30 61 1 39 57
M  V30 62 1 39 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04727

>  <SMILES>
COC1=CC=C(C=C1)C1=C(C2=C(N)N=CN=C2O1)C1=CC=C(NC(=O)NC2=C(F)C=CC(=C2)C(F)(F)F)C=C1

>  <SYNONYMS>


$$$$
DB04729
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6897 -2.4522 0.4742 0
M  V30 2 C 2.4819 -1.0791 0.8042 0 CFG=2
M  V30 3 C 2.1356 -2.8221 -0.8 0 CFG=1
M  V30 4 O 1.0923 -0.781 0.983 0
M  V30 5 C 3.0637 -0.1295 -0.2878 0 CFG=2
M  V30 6 C 2.7425 -1.9885 -1.93 0
M  V30 7 C 2.3647 -4.3351 -0.9959 0
M  V30 8 C 0.5667 -1.1752 2.2594 0 CFG=1
M  V30 9 N 2.7752 1.2919 -0.0077 0
M  V30 10 C 2.516 -0.5042 -1.6695 0
M  V30 11 N 3.785 -4.7006 -0.992 0
M  V30 12 C -0.4076 -0.0733 2.7439 0 CFG=2
M  V30 13 C -0.1389 -2.5495 2.1447 0 CFG=1
M  V30 14 O -0.7007 -0.2147 4.1404 0
M  V30 15 C -1.7148 -0.0014 1.9164 0 CFG=1
M  V30 16 N -0.4971 -3.0903 3.4737 0
M  V30 17 C -1.3856 -2.4435 1.2455 0
M  V30 18 O -1.4009 0.5562 0.6279 0
M  V30 19 C -2.3965 -1.3879 1.7291 0 CFG=1
M  V30 20 C -2.4625 1.3059 0.0352 0 CFG=1
M  V30 21 N -3.0752 -1.8749 2.9456 0
M  V30 22 O -2.6961 2.524 0.7274 0
M  V30 23 C -2.1501 1.5716 -1.4571 0 CFG=2
M  V30 24 C -1.5555 3.3866 0.718 0
M  V30 25 O -1.9413 0.3335 -2.1604 0
M  V30 26 C -0.906 2.4955 -1.5924 0 CFG=2
M  V30 27 C -1.0902 3.7704 -0.7037 0 CFG=1
M  V30 28 N -0.4723 2.802 -2.9862 0
M  V30 29 O -2.1005 4.616 -1.2803 0
M  V30 30 C 0.1939 4.6038 -0.5858 0
M  V30 31 C -1.5097 2.8864 -3.9962 0
M  V30 32 H 3.0242 -0.8751 1.7356 0
M  V30 33 H 1.052 -2.6585 -0.7713 0
M  V30 34 H 4.1525 -0.2622 -0.3114 0
M  V30 35 H 2.3012 -2.2696 -2.8926 0
M  V30 36 H 3.823 -2.1635 -1.9972 0
M  V30 37 H 1.8785 -4.8727 -0.1735 0
M  V30 38 H 1.9095 -4.6695 -1.9337 0
M  V30 39 H 1.3777 -1.2539 2.9958 0
M  V30 40 H 2.9037 1.8329 -0.8614 0
M  V30 41 H 1.7766 1.346 0.2121 0
M  V30 42 H 1.4427 -0.2819 -1.7335 0
M  V30 43 H 3.0113 0.0838 -2.4515 0
M  V30 44 H 3.8731 -5.707 -0.8644 0
M  V30 45 H 4.2089 -4.27 -0.1664 0
M  V30 46 H 0.1036 0.8916 2.6375 0
M  V30 47 H 0.5485 -3.2636 1.6805 0
M  V30 48 H -0.7265 -1.1771 4.3233 0
M  V30 49 H -2.4088 0.6698 2.4397 0
M  V30 50 H -1.4987 -2.8874 3.6312 0
M  V30 51 H -0.4716 -4.1103 3.4226 0
M  V30 52 H -1.0732 -2.1868 0.2255 0
M  V30 53 H -1.873 -3.4245 1.1658 0
M  V30 54 H -3.1672 -1.3 0.9549 0
M  V30 55 H -3.3829 0.714 0.0824 0
M  V30 56 H -3.6189 -1.1124 3.3579 0
M  V30 57 H -3.757 -2.5899 2.6859 0
M  V30 58 H -3.0193 2.0674 -1.9064 0
M  V30 59 H -0.7451 2.9159 1.2866 0
M  V30 60 H -1.8539 4.2876 1.2663 0
M  V30 61 H -2.7263 -0.2197 -2.0222 0
M  V30 62 H -0.0566 1.9367 -1.1783 0
M  V30 63 H 0.1519 3.6012 -3.0248 0
M  V30 64 H -1.7706 4.8983 -2.1501 0
M  V30 65 H 0.0414 5.4504 0.0942 0
M  V30 66 H 1.0275 4.0053 -0.2054 0
M  V30 67 H 0.4864 5.0453 -1.5436 0
M  V30 68 H -1.058 3.1927 -4.9455 0
M  V30 69 H -1.9824 1.9179 -4.1797 0
M  V30 70 H -2.2812 3.6207 -3.7522 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 7 11
M  V30 11 1 8 12
M  V30 12 1 8 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 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 6 10
M  V30 32 1 17 19
M  V30 33 1 26 27
M  V30 34 1 2 32
M  V30 35 1 3 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 6 36
M  V30 39 1 7 37
M  V30 40 1 7 38
M  V30 41 1 8 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 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 21 57
M  V30 60 1 23 58
M  V30 61 1 24 59
M  V30 62 1 24 60
M  V30 63 1 25 61
M  V30 64 1 26 62
M  V30 65 1 28 63
M  V30 66 1 29 64
M  V30 67 1 30 65
M  V30 68 1 30 66
M  V30 69 1 30 67
M  V30 70 1 31 68
M  V30 71 1 31 69
M  V30 72 1 31 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 2 3 5 8 12 13 15 19 20 23 26 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04729

>  <SMILES>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O

>  <SYNONYMS>
Gentamycin C12

$$$$
DB04731
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 P 1.7357 0.552 -0.2365 0 CFG=2
M  V30 2 O 2.0175 -0.4061 -1.3569 0
M  V30 3 O 1.2071 -0.1134 1.1161 0
M  V30 4 O 0.6157 1.6247 -0.6713 0
M  V30 5 O 2.9647 1.4694 0.1898 0
M  V30 6 C 0.6914 0.7008 2.1499 0
M  V30 7 C 0.7383 2.1704 -1.9808 0
M  V30 8 C -0.49 0.0332 2.8635 0 CFG=1
M  V30 9 C -0.1685 1.4397 -2.9776 0
M  V30 10 O -1.0178 0.9877 3.7869 0
M  V30 11 C -1.5928 -0.4188 1.893 0
M  V30 12 N 0.0093 -0.0264 -2.9086 0 CHG=1
M  V30 13 O -1.3333 -1.7586 1.4366 0
M  V30 14 C -1.079 -1.9612 0.1211 0
M  V30 15 O -1.0307 -1.0981 -0.7527 0
M  V30 16 C -0.8385 -3.4193 -0.1311 0
M  V30 17 H 2.7859 2.116 0.896 0
M  V30 18 H 1.4937 0.8969 2.8705 0
M  V30 19 H 0.3835 1.6808 1.7675 0
M  V30 20 H 0.4521 3.2259 -1.9328 0
M  V30 21 H 1.7824 2.1343 -2.3125 0
M  V30 22 H -0.118 -0.8299 3.4284 0
M  V30 23 H -1.2244 1.6242 -2.7583 0
M  V30 24 H 0.051 1.7492 -4.0033 0
M  V30 25 H -1.5867 0.5092 4.4185 0
M  V30 26 H -1.7173 0.2929 1.0685 0
M  V30 27 H -2.5547 -0.4532 2.4173 0
M  V30 28 H 0.9934 -0.3168 -2.7243 0
M  V30 29 H -0.3305 -0.5336 -3.73 0
M  V30 30 H -0.4995 -0.4118 -2.0847 0
M  V30 31 H 0.0469 -3.7484 0.4184 0
M  V30 32 H -1.716 -3.9978 0.1683 0
M  V30 33 H -0.6664 -3.5779 -1.1996 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 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 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 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 9 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 30 1 16 31
M  V30 31 1 16 32
M  V30 32 1 16 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04731

>  <SMILES>
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]

>  <SYNONYMS>


$$$$
DB04733
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 P 0.8932 -2.7628 3.0882 0
M  V30 2 O -0.3204 -3.2259 3.8094 0
M  V30 3 O 1.0883 -3.2593 1.5803 0
M  V30 4 O 1.0393 -1.174 2.9998 0
M  V30 5 O 2.2676 -3.1748 3.7815 0
M  V30 6 C 0.1295 -2.8116 0.6228 0
M  V30 7 C 0.79 -1.7299 -0.2401 0 CFG=1
M  V30 8 O 1.8414 -2.3369 -1.0125 0
M  V30 9 C -0.1916 -1.0271 -1.1953 0 CFG=1
M  V30 10 O -1.0586 -2.0001 -1.8088 0
M  V30 11 C -1.0885 0.0194 -0.5079 0 CFG=2
M  V30 12 O -1.9848 0.5764 -1.4967 0
M  V30 13 C -0.3689 1.1776 0.2184 0 CFG=2
M  V30 14 O -1.3597 2.1553 0.6154 0
M  V30 15 C 0.6909 1.8981 -0.6222 0
M  V30 16 O 0.1132 2.3949 -1.8238 0
M  V30 17 P -0.223 3.9645 -1.8763 0
M  V30 18 O 0.8366 4.9043 -1.4248 0
M  V30 19 O -1.6077 4.0747 -1.0948 0
M  V30 20 O -0.6978 4.1663 -3.3854 0
M  V30 21 H 0.9769 -0.7832 3.8916 0
M  V30 22 H 2.2774 -4.1226 4.0098 0
M  V30 23 H -0.1444 -3.6837 0.0208 0
M  V30 24 H -0.7669 -2.4389 1.1282 0
M  V30 25 H 1.3014 -0.9972 0.3896 0
M  V30 26 H 2.2918 -2.9662 -0.418 0
M  V30 27 H 0.3573 -0.5668 -2.025 0
M  V30 28 H -1.744 -1.4879 -2.2828 0
M  V30 29 H -1.757 -0.4785 0.2042 0
M  V30 30 H -1.4489 1.1448 -2.0915 0
M  V30 31 H 0.0975 0.81 1.1374 0
M  V30 32 H -2.1911 1.8826 0.1627 0
M  V30 33 H 1.5068 1.2224 -0.8939 0
M  V30 34 H 1.1255 2.7218 -0.0452 0
M  V30 35 H -1.4938 3.8313 -0.1496 0
M  V30 36 H -0.8647 5.1071 -3.5722 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 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 17 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 6 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 8 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 11 29
M  V30 29 1 12 30
M  V30 30 1 13 31
M  V30 31 1 14 32
M  V30 32 1 15 33
M  V30 33 1 15 34
M  V30 34 1 19 35
M  V30 35 1 20 36
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>
DB04733

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

>  <SYNONYMS>


$$$$
DB04734
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 1.0771 1.616 1.539 0
M  V30 2 C 0.1844 1.0545 0.9329 0
M  V30 3 O -1.0908 1.0595 1.3521 0
M  V30 4 C 0.313 0.4109 -0.385 0
M  V30 5 C -0.077 -0.8566 -0.5998 0
M  V30 6 C 0.9111 1.2763 -1.4476 0
M  V30 7 C -0.5732 -1.7622 0.4468 0
M  V30 8 O -0.417 -1.6835 1.6484 0
M  V30 9 O -1.2362 -2.7832 -0.1205 0
M  V30 10 H -1.0427 1.4675 2.241 0
M  V30 11 H -0.0055 -1.2945 -1.5892 0
M  V30 12 H 0.9521 0.7656 -2.4155 0
M  V30 13 H 1.9333 1.5636 -1.1802 0
M  V30 14 H 0.3176 2.1873 -1.5785 0
M  V30 15 H -1.5237 -3.3255 0.6435 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 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 9 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04734

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

>  <SYNONYMS>
(Z)-2-Methyl-2-butenedioic acid; 2-Methyl-2-butenedioic acid; 2-methylmaleic acid; cis-2-methylbutenedioic acid; cis-Methylbutenedioic acid; citraconate; Citraconsäure; Methyl-maleinsäure; Methylmaleic acid; α-methylmaleic acid

$$$$
DB04737
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 1.9769 1.4231 1.1858 0
M  V30 2 C 1.0223 0.4136 1.5447 0 CFG=2
M  V30 3 C 1.6966 -0.7933 2.0734 0
M  V30 4 C 0.1302 0.1172 0.3526 0
M  V30 5 N 2.2144 -1.7451 2.4951 0
M  V30 6 C 0.6666 -0.4022 -0.8388 0
M  V30 7 C -1.2481 0.377 0.4143 0
M  V30 8 C -0.1567 -0.659 -1.9358 0
M  V30 9 C -2.0682 0.1191 -0.6856 0
M  V30 10 C -1.5229 -0.3982 -1.8587 0
M  V30 11 H 1.649 1.8631 0.3831 0
M  V30 12 H 0.4172 0.8462 2.3502 0
M  V30 13 H 1.7322 -0.6151 -0.9188 0
M  V30 14 H -1.6991 0.7811 1.3189 0
M  V30 15 H 0.2676 -1.0664 -2.8503 0
M  V30 16 H -3.1356 0.3198 -0.6277 0
M  V30 17 H -2.1638 -0.6014 -2.7131 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 3 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 1 11
M  V30 12 1 2 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 10 17
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>
DB04737

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

>  <SYNONYMS>
(−)-mandelonitrile; (S)-(−)-mandelonitrile; (S)-Benzaldehyde cyanohydrin; l-mandelonitrile

$$$$
DB04739
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 0.4779 -0.3982 -1.7531 0
M  V30 2 C -0.2556 0.29 -1.0533 0
M  V30 3 N -1.1472 -0.1615 -0.0965 0
M  V30 4 C -0.2515 1.7665 -1.2581 0
M  V30 5 C -1.3289 -1.4936 0.3312 0
M  V30 6 C -0.0297 2.261 -2.5484 0
M  V30 7 C -0.4344 2.659 -0.195 0
M  V30 8 C -0.421 -2.5243 0.0652 0
M  V30 9 C -2.4677 -1.7741 1.0894 0
M  V30 10 C -0.0179 3.6384 -2.7818 0
M  V30 11 C -0.4226 4.0359 -0.4319 0
M  V30 12 C -0.6323 -3.8373 0.5287 0
M  V30 13 C -2.6967 -3.0659 1.5585 0
M  V30 14 C -0.2145 4.5392 -1.7257 0
M  V30 15 N 0.3163 -4.8159 0.2099 0
M  V30 16 C -1.7857 -4.0865 1.2769 0
M  V30 17 C -0.2078 6.0342 -1.9762 0
M  V30 18 C 0.4072 -6.1868 0.425 0
M  V30 19 N 0.7896 6.7521 -1.1676 0
M  V30 20 N -0.5748 -6.8808 1.0168 0
M  V30 21 N 1.5404 -6.7548 -0.0144 0
M  V30 22 C 2.1687 6.439 -1.604 0
M  V30 23 C 0.5757 8.2107 -1.2728 0
M  V30 24 C -0.4167 -8.2122 1.1906 0
M  V30 25 C 1.6739 -8.0793 0.1625 0
M  V30 26 C 3.2292 7.251 -0.8248 0
M  V30 27 C 1.6347 9.0191 -0.4895 0
M  V30 28 C -1.5428 -8.9026 1.8422 0
M  V30 29 C 0.7219 -8.8633 0.7634 0
M  V30 30 N 3.0061 8.7059 -0.9315 0
M  V30 31 C -1.3742 -10.0232 2.6576 0
M  V30 32 C -2.8662 -8.4628 1.6838 0
M  V30 33 C 3.9875 9.439 -0.1359 0
M  V30 34 N -2.376 -10.7042 3.2701 0
M  V30 35 C -3.9206 -9.1332 2.3026 0
M  V30 36 C -3.6274 -10.2403 3.0772 0
M  V30 37 H -1.7931 0.515 0.2878 0
M  V30 38 H 0.1338 1.5725 -3.3754 0
M  V30 39 H -0.553 2.3046 0.8249 0
M  V30 40 H 0.479 -2.3194 -0.5064 0
M  V30 41 H -3.1926 -0.9988 1.3203 0
M  V30 42 H 0.1543 4.0017 -3.7926 0
M  V30 43 H -0.5531 4.7268 0.3996 0
M  V30 44 H -3.5842 -3.284 2.1466 0
M  V30 45 H 1.1386 -4.5052 -0.2881 0
M  V30 46 H -1.995 -5.0777 1.6661 0
M  V30 47 H -1.2156 6.3921 -1.7251 0
M  V30 48 H -0.0661 6.243 -3.045 0
M  V30 49 H 2.3828 5.3763 -1.4426 0
M  V30 50 H 2.2864 6.6374 -2.678 0
M  V30 51 H -0.4116 8.464 -0.8679 0
M  V30 52 H 0.5889 8.5275 -2.3246 0
M  V30 53 H 2.6002 -8.5058 -0.2109 0
M  V30 54 H 4.217 7.0031 -1.2317 0
M  V30 55 H 3.2197 6.9344 0.2271 0
M  V30 56 H 1.5176 8.8176 0.584 0
M  V30 57 H 1.4355 10.0863 -0.6453 0
M  V30 58 H 0.8679 -9.9296 0.8655 0
M  V30 59 H -0.3874 -10.4263 2.87 0
M  V30 60 H -3.0805 -7.591 1.0677 0
M  V30 61 H 3.9329 9.1873 0.9293 0
M  V30 62 H 5.0027 9.2261 -0.4884 0
M  V30 63 H 3.8372 10.5191 -0.2423 0
M  V30 64 H -4.9438 -8.7965 2.1797 0
M  V30 65 H -4.4128 -10.7979 3.579 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 2 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 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 1 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 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 2 34 36
M  V30 36 1 11 14
M  V30 37 1 13 16
M  V30 38 1 25 29
M  V30 39 1 27 30
M  V30 40 1 35 36
M  V30 41 1 3 37
M  V30 42 1 6 38
M  V30 43 1 7 39
M  V30 44 1 8 40
M  V30 45 1 9 41
M  V30 46 1 10 42
M  V30 47 1 11 43
M  V30 48 1 13 44
M  V30 49 1 15 45
M  V30 50 1 16 46
M  V30 51 1 17 47
M  V30 52 1 17 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 23 51
M  V30 56 1 23 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 27 57
M  V30 62 1 29 58
M  V30 63 1 31 59
M  V30 64 1 32 60
M  V30 65 1 33 61
M  V30 66 1 33 62
M  V30 67 1 33 63
M  V30 68 1 35 64
M  V30 69 1 36 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04739

>  <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1

>  <SYNONYMS>


$$$$
DB04740
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 O -3.1214 -0.8796 5.5275 0
M  V30 2 C -1.9206 -0.8759 5.3491 0
M  V30 3 O -1.0436 -1.3594 6.236 0
M  V30 4 C -1.2307 -0.2876 4.1205 0
M  V30 5 N -0.5287 -1.0865 3.3929 0
M  V30 6 C -1.4358 1.1557 3.8348 0
M  V30 7 C 0.1762 -0.4948 2.2481 0 CFG=2
M  V30 8 C -1.8182 2.0452 4.7631 0
M  V30 9 C -1.1556 1.4827 2.412 0
M  V30 10 O 0.0943 0.929 2.0287 0
M  V30 11 C -0.033 -1.3133 0.8992 0 CFG=2
M  V30 12 O 0.2627 -2.7078 1.0309 0
M  V30 13 N 0.8177 -0.7182 -0.1479 0
M  V30 14 C -1.5367 -1.1745 0.5093 0
M  V30 15 C 1.5391 -3.0431 1.5431 0
M  V30 16 C 0.9593 -1.2547 -1.4107 0
M  V30 17 O -2.4995 -1.7098 1.0425 0
M  V30 18 O -1.7753 -0.2877 -0.4934 0
M  V30 19 O 0.4175 -2.2973 -1.7665 0
M  V30 20 C 1.8064 -0.4025 -2.3527 0 CFG=2
M  V30 21 C 0.931 0.573 -3.1367 0
M  V30 22 C 2.7294 -1.2578 -3.195 0
M  V30 23 C 1.2197 1.9489 -3.1225 0
M  V30 24 C -0.1675 0.1224 -3.8882 0
M  V30 25 O 3.355 -2.2344 -2.8063 0
M  V30 26 O 2.9458 -0.8071 -4.4482 0
M  V30 27 C 0.4238 2.8518 -3.8329 0
M  V30 28 C -0.963 1.0259 -4.5947 0
M  V30 29 C -0.6627 2.3812 -4.5618 0
M  V30 30 O -1.4654 3.2276 -5.2677 0
M  V30 31 H -1.6002 -1.7572 6.9357 0
M  V30 32 H 1.2373 -0.6194 2.4975 0
M  V30 33 H -2.0086 1.7747 5.7974 0
M  V30 34 H -1.9536 3.0934 4.5104 0
M  V30 35 H -1.9567 1.1171 1.7639 0
M  V30 36 H -1.0908 2.5652 2.2579 0
M  V30 37 H 1.0504 0.2558 -0.0025 0
M  V30 38 H 1.6925 -4.1154 1.3916 0
M  V30 39 H 1.5888 -2.8518 2.6183 0
M  V30 40 H 2.3405 -2.5085 1.0254 0
M  V30 41 H -2.7285 -0.4143 -0.6848 0
M  V30 42 H 2.4896 0.1927 -1.7291 0
M  V30 43 H 2.0715 2.3307 -2.5639 0
M  V30 44 H -0.4154 -0.9374 -3.93 0
M  V30 45 H 3.5553 -1.4682 -4.838 0
M  V30 46 H 0.6676 3.9091 -3.8077 0
M  V30 47 H -1.8115 0.6698 -5.1721 0
M  V30 48 H -1.1098 4.1278 -5.1919 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 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 11 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 14 17
M  V30 17 1 14 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 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 2 27 29
M  V30 29 1 29 30
M  V30 30 1 9 10
M  V30 31 1 28 29
M  V30 32 1 3 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 13 37
M  V30 39 1 15 38
M  V30 40 1 15 39
M  V30 41 1 15 40
M  V30 42 1 18 41
M  V30 43 1 20 42
M  V30 44 1 23 43
M  V30 45 1 24 44
M  V30 46 1 26 45
M  V30 47 1 27 46
M  V30 48 1 28 47
M  V30 49 1 30 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 11 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04740

>  <SMILES>
[H]N(C(=O)[C@@H](C(O)=O)C1=CC=C(O)C=C1)C(OC)(C(O)=O)[C@@]1([H])OCC(=C)C(=N1)C(O)=O

>  <SYNONYMS>


$$$$
DB04741
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9266 -1.6012 0.24 0
M  V30 2 C 2.8053 -0.363 -0.179 0
M  V30 3 C 2.8575 -2.1431 1.4662 0
M  V30 4 N 1.7017 -0.3422 0.5409 0
M  V30 5 C 3.0636 0.6853 -1.342 0
M  V30 6 C 1.7281 -1.3532 1.4778 0
M  V30 7 N 2.1335 1.6671 -1.6506 0
M  V30 8 C 4.2043 0.7059 -2.118 0
M  V30 9 C 0.6014 -1.4713 2.3449 0
M  V30 10 C 2.5624 2.4122 -2.6488 0
M  V30 11 S 4.117 1.9819 -3.2584 0
M  V30 12 C 0.4096 -2.4037 3.295 0
M  V30 13 C 1.7736 3.5753 -3.219 0 CFG=2
M  V30 14 C -0.7946 -2.5278 4.2076 0 CFG=2
M  V30 15 C 1.5825 3.5558 -4.7236 0
M  V30 16 C 2.3856 4.9113 -2.7825 0
M  V30 17 O -1.8346 -1.631 3.7951 0
M  V30 18 C -0.3992 -2.239 5.6849 0 CFG=2
M  V30 19 C 0.4011 3.3418 -5.3242 0
M  V30 20 C -2.7769 -2.2453 2.9265 0
M  V30 21 C -1.4279 -2.8402 6.6548 0
M  V30 22 C -0.1634 -0.7433 5.961 0
M  V30 23 C 0.2424 3.3334 -6.7594 0
M  V30 24 O -2.4723 -1.9695 6.9216 0
M  V30 25 C -1.3083 -4.0678 7.2037 0
M  V30 26 C -0.9386 3.1169 -7.3583 0
M  V30 27 C -3.5566 -2.405 7.73 0
M  V30 28 C -0.2382 -5.0389 6.8726 0
M  V30 29 C -1.1271 3.1018 -8.8555 0
M  V30 30 O 0.3435 -5.0906 5.7997 0
M  V30 31 N 0.0367 -5.9088 7.8809 0
M  V30 32 C -2.1032 4.2001 -9.2758 0
M  V30 33 C -1.63 1.7323 -9.3105 0
M  V30 34 H 3.1103 -2.9853 2.093 0
M  V30 35 H 5.0676 0.0586 -2.0795 0
M  V30 36 H -0.1666 -0.7121 2.204 0
M  V30 37 H 1.16 -3.1728 3.4633 0
M  V30 38 H 0.7794 3.5257 -2.7507 0
M  V30 39 H -1.1526 -3.5637 4.131 0
M  V30 40 H 2.4698 3.7357 -5.3272 0
M  V30 41 H 3.3832 5.064 -3.2102 0
M  V30 42 H 1.7562 5.7511 -3.0984 0
M  V30 43 H 2.4828 4.9596 -1.6917 0
M  V30 44 H 0.57 -2.7126 5.8863 0
M  V30 45 H -0.4871 3.1595 -4.7213 0
M  V30 46 H -3.3101 -3.0448 3.45 0
M  V30 47 H -3.5037 -1.4885 2.6191 0
M  V30 48 H -2.2866 -2.6415 2.0324 0
M  V30 49 H 0.114 -0.5833 7.0091 0
M  V30 50 H -1.0514 -0.1365 5.7547 0
M  V30 51 H 0.6543 -0.3569 5.3438 0
M  V30 52 H 1.1294 3.5106 -7.3641 0
M  V30 53 H -2.037 -4.4392 7.9119 0
M  V30 54 H -1.8276 2.9374 -6.7555 0
M  V30 55 H -4.0474 -3.279 7.2901 0
M  V30 56 H -4.2897 -1.5941 7.7757 0
M  V30 57 H -3.2224 -2.6141 8.7511 0
M  V30 58 H -0.1682 3.2927 -9.3541 0
M  V30 59 H 0.7559 -6.6007 7.7152 0
M  V30 60 H -0.4036 -5.8799 8.7888 0
M  V30 61 H -2.2266 4.2122 -10.3641 0
M  V30 62 H -3.0925 4.054 -8.8272 0
M  V30 63 H -1.738 5.1872 -8.9708 0
M  V30 64 H -2.6009 1.4901 -8.8633 0
M  V30 65 H -0.9241 0.9425 -9.0305 0
M  V30 66 H -1.7458 1.705 -10.3994 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 2 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 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 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 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 4 6
M  V30 34 1 10 11
M  V30 35 1 3 34
M  V30 36 1 8 35
M  V30 37 1 9 36
M  V30 38 1 12 37
M  V30 39 1 13 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 16 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 20 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 22 51
M  V30 53 1 23 52
M  V30 54 1 25 53
M  V30 55 1 26 54
M  V30 56 1 27 55
M  V30 57 1 27 56
M  V30 58 1 27 57
M  V30 59 1 29 58
M  V30 60 1 31 59
M  V30 61 1 31 60
M  V30 62 1 32 61
M  V30 63 1 32 62
M  V30 64 1 32 63
M  V30 65 1 33 64
M  V30 66 1 33 65
M  V30 67 1 33 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 14 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04741

>  <SMILES>
CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O

>  <SYNONYMS>
(+)-myxothiazol; Myxothiazol A

$$$$
DB04742
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 0.4134 -1.3236 0.8271 0
M  V30 2 C 0.0616 -0.8198 -0.9114 0 CFG=1
M  V30 3 C 2.0971 -1.9725 0.6085 0
M  V30 4 N 0.5938 -1.715 -1.9577 0
M  V30 5 C -1.4621 -0.6269 -1.1572 0 CFG=2
M  V30 6 C 2.7285 -1.5457 -0.7023 0
M  V30 7 C 1.8487 -2.0068 -1.8288 0
M  V30 8 N -2.086 0.3753 -0.2938 0
M  V30 9 C -2.2073 -1.9437 -0.979 0
M  V30 10 C 2.5088 -2.884 -2.8737 0
M  V30 11 C -1.8209 1.7164 -0.414 0
M  V30 12 O -3.2624 -2.0512 -0.352 0
M  V30 13 O 2.3915 -4.0893 -2.9257 0
M  V30 14 O 3.2493 -2.1622 -3.7182 0
M  V30 15 O -1.0511 2.1645 -1.261 0
M  V30 16 C -2.5383 2.5976 0.5919 0
M  V30 17 C -1.6965 2.7254 1.8241 0
M  V30 18 S -2.0308 1.7643 3.203 0
M  V30 19 C -0.614 3.5569 2.0365 0
M  V30 20 C -0.7312 2.4517 4.0752 0
M  V30 21 C -0.0557 3.3973 3.3373 0
M  V30 22 H 0.5371 0.1604 -1.0382 0
M  V30 23 H 2.7091 -1.6351 1.4509 0
M  V30 24 H 2.0377 -3.0651 0.6636 0
M  V30 25 H -1.6201 -0.3113 -2.1963 0
M  V30 26 H 3.722 -1.9972 -0.7969 0
M  V30 27 H 2.8567 -0.4592 -0.761 0
M  V30 28 H -2.7204 0.0338 0.424 0
M  V30 29 H -1.7815 -2.8136 -1.5078 0
M  V30 30 H 3.5872 -2.8111 -4.3704 0
M  V30 31 H -3.5283 2.1823 0.8126 0
M  V30 32 H -2.6997 3.5812 0.1358 0
M  V30 33 H -0.2345 4.2429 1.2876 0
M  V30 34 H -0.5252 2.1285 5.0864 0
M  V30 35 H 0.7994 3.9465 3.7115 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 5 8
M  V30 8 1 5 9
M  V30 9 1 7 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 16 17
M  V30 17 1 17 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 2 20 21
M  V30 23 1 2 22
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 6 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 14 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 19 33
M  V30 35 1 20 34
M  V30 36 1 21 35
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>
DB04742

>  <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O

>  <SYNONYMS>


$$$$
DB04743
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 3.2592 0.1627 -1.3027 0
M  V30 2 O 4.4644 0.9468 -1.4762 0
M  V30 3 O 3.2948 -1.1486 -0.6954 0
M  V30 4 N 2.1986 1.179 -0.4544 0
M  V30 5 C 2.4543 0.0529 -2.886 0
M  V30 6 C 1.5234 0.5928 0.6637 0
M  V30 7 C 0.3843 -0.2085 0.4894 0
M  V30 8 C 2.0659 0.7637 1.9409 0
M  V30 9 O -0.1007 -0.4007 -0.786 0
M  V30 10 C -0.2088 -0.8466 1.5848 0
M  V30 11 C 1.4688 0.147 3.0445 0
M  V30 12 C -1.4324 -0.1199 -0.9905 0
M  V30 13 C 0.335 -0.6582 2.861 0
M  V30 14 C -2.181 -1.0686 -1.6871 0
M  V30 15 C -2.0164 1.0845 -0.5904 0
M  V30 16 N -0.2836 -1.3162 4.0189 0 CHG=1
M  V30 17 C -3.5298 -0.8304 -1.9511 0
M  V30 18 C -3.3659 1.3199 -0.8565 0
M  V30 19 O -1.2521 -2.0601 3.8106 0
M  V30 20 O 0.1954 -1.0812 5.1373 0 CHG=-1
M  V30 21 C -4.1224 0.3614 -1.5323 0
M  V30 22 H 2.6891 2.0528 -0.2534 0
M  V30 23 H 1.5205 -0.499 -2.7841 0
M  V30 24 H 2.2785 1.0611 -3.2658 0
M  V30 25 H 3.1234 -0.4832 -3.5628 0
M  V30 26 H 2.9649 1.358 2.087 0
M  V30 27 H -1.0746 -1.487 1.432 0
M  V30 28 H 1.9079 0.2879 4.0309 0
M  V30 29 H -1.718 -1.9947 -2.0167 0
M  V30 30 H -1.4312 1.8459 -0.0833 0
M  V30 31 H -4.1188 -1.5724 -2.4844 0
M  V30 32 H -3.8277 2.2528 -0.5429 0
M  V30 33 H -5.1738 0.5465 -1.7392 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 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 1 9 12
M  V30 12 2 10 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 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 11 13
M  V30 22 1 18 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 5 25
M  V30 27 1 8 26
M  V30 28 1 10 27
M  V30 29 1 11 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 21 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04743

>  <SMILES>
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O

>  <SYNONYMS>
Nimesulida; Nimesulide; Nimesulidum

$$$$
DB04745
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 O -1.5127 -2.9474 1.672 0
M  V30 2 C -1.1908 -1.9592 1.0215 0
M  V30 3 N 0.0228 -1.3452 1.1717 0
M  V30 4 C -2.1185 -1.3725 0.0233 0
M  V30 5 C 0.4129 -0.2156 0.4401 0
M  V30 6 C -1.7795 -0.2931 -0.6942 0
M  V30 7 C -0.4706 0.332 -0.5013 0
M  V30 8 C 1.6688 0.3511 0.653 0
M  V30 9 C -0.0833 1.4582 -1.2316 0
M  V30 10 C 2.0479 1.476 -0.0806 0
M  V30 11 C 1.1747 2.028 -1.02 0
M  V30 12 H 0.6454 -1.7539 1.8543 0
M  V30 13 H -3.0757 -1.8658 -0.0874 0
M  V30 14 H -2.4619 0.1306 -1.4219 0
M  V30 15 H 2.3559 -0.0696 1.3809 0
M  V30 16 H -0.7509 1.9005 -1.9666 0
M  V30 17 H 3.0256 1.9241 0.0793 0
M  V30 18 H 1.4748 2.9048 -1.5892 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 2 8 10
M  V30 10 2 9 11
M  V30 11 1 6 7
M  V30 12 1 10 11
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 6 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 10 17
M  V30 19 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04745

>  <SMILES>
O=C1NC2=C(C=CC=C2)C=C1

>  <SYNONYMS>
2-quinolone; 2(1H)-Quinolinone; Carbostyril; o-Aminocinnamic acid lactam; Quinolin-2-ol; Quinolin-2(1H)-one; α-Quinolone

$$$$
DB04746
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.8184 4.7937 -0.9264 0
M  V30 2 C 6.9055 5.2679 -1.5796 0
M  V30 3 O 7.044 6.4665 -2.1804 0
M  V30 4 C 5.5484 4.6693 -1.8328 0
M  V30 5 C 5.3934 3.3122 -1.1494 0
M  V30 6 C 4.0123 2.711 -1.412 0
M  V30 7 C 3.8575 1.352 -0.727 0
M  V30 8 C 2.4748 0.7504 -0.9896 0
M  V30 9 C 2.3244 -0.6101 -0.3057 0
M  V30 10 C 0.9184 -1.2067 -0.4355 0
M  V30 11 C 0.5494 -1.5845 -1.8749 0
M  V30 12 C -0.7808 -2.2651 -2.0764 0
M  V30 13 C -1.7019 -2.5445 -1.1401 0
M  V30 14 C -2.9522 -3.1993 -1.4517 0
M  V30 15 C -3.9184 -3.5301 -0.5801 0
M  V30 16 C -3.9363 -3.3395 0.9109 0
M  V30 17 C -4.9339 -2.2529 1.3168 0
M  V30 18 C -4.9722 -2.0734 2.8358 0
M  V30 19 C -5.9681 -0.9876 3.2426 0
M  V30 20 C -6.0086 -0.8058 4.7516 0
M  V30 21 H 7.9532 6.7459 -1.9435 0
M  V30 22 H 5.4207 4.5571 -2.9151 0
M  V30 23 H 4.7916 5.3647 -1.4535 0
M  V30 24 H 5.5492 3.4231 -0.0689 0
M  V30 25 H 6.1701 2.6264 -1.5104 0
M  V30 26 H 3.8606 2.5973 -2.4923 0
M  V30 27 H 3.2377 3.3965 -1.047 0
M  V30 28 H 4.0096 1.4665 0.3531 0
M  V30 29 H 4.6315 0.6661 -1.092 0
M  V30 30 H 2.3303 0.6464 -2.0705 0
M  V30 31 H 1.7011 1.4348 -0.6213 0
M  V30 32 H 2.5494 -0.4995 0.7624 0
M  V30 33 H 3.0616 -1.3131 -0.712 0
M  V30 34 H 0.1854 -0.4963 -0.0332 0
M  V30 35 H 0.8767 -2.103 0.1962 0
M  V30 36 H 0.5474 -0.6849 -2.5007 0
M  V30 37 H 1.3252 -2.248 -2.2766 0
M  V30 38 H -0.9807 -2.5444 -3.1104 0
M  V30 39 H -1.5233 -2.2687 -0.1063 0
M  V30 40 H -3.1239 -3.4337 -2.5021 0
M  V30 41 H -4.8084 -4.0105 -0.9865 0
M  V30 42 H -2.944 -3.098 1.304 0
M  V30 43 H -4.2207 -4.2933 1.3722 0
M  V30 44 H -5.9364 -2.5133 0.9538 0
M  V30 45 H -4.6583 -1.302 0.8432 0
M  V30 46 H -3.9719 -1.809 3.1999 0
M  V30 47 H -5.2488 -3.0224 3.311 0
M  V30 48 H -5.6939 -0.0357 2.7732 0
M  V30 49 H -6.9709 -1.2488 2.885 0
M  V30 50 H -6.727 -0.0249 5.0202 0
M  V30 51 H -6.3114 -1.732 5.2503 0
M  V30 52 H -5.0274 -0.5121 5.1379 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 10 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 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 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 5 24
M  V30 24 1 5 25
M  V30 25 1 6 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 7 29
M  V30 29 1 8 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 14 40
M  V30 40 1 15 41
M  V30 41 1 16 42
M  V30 42 1 16 43
M  V30 43 1 17 44
M  V30 44 1 17 45
M  V30 45 1 18 46
M  V30 46 1 18 47
M  V30 47 1 19 48
M  V30 48 1 19 49
M  V30 49 1 20 50
M  V30 50 1 20 51
M  V30 51 1 20 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04746

>  <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

>  <SYNONYMS>
(10E,12Z)-octadeca-10,12-dienoic acid; (E,Z)-octadeca-10,12-dienoic acid; 10-trans-12-cis-CLA; 10-trans-12-cis-conjugated linoleic acid; 10-trans-12-cis-linoleic acid; 10-trans-12-cis-octadecadienoic acid; 10,12-trans,cis-octadecanoic acid; C18:2, n-6,8 cis,trans

$$$$
DB04747
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.7857 -6.9621 -3.1669 0
M  V30 2 C -4.8562 -6.3851 -3.2445 0
M  V30 3 O -5.957 -7.0381 -3.6674 0
M  V30 4 C -5.1519 -4.9472 -2.9137 0
M  V30 5 C -3.9027 -4.209 -2.4369 0
M  V30 6 C -4.212 -2.7492 -2.1026 0
M  V30 7 C -2.9605 -2.0104 -1.6255 0
M  V30 8 C -3.27 -0.5502 -1.2906 0
M  V30 9 C -2.0174 0.1891 -0.8142 0
M  V30 10 C -2.331 1.6482 -0.4757 0
M  V30 11 C -1.0912 2.4678 -0.1045 0
M  V30 12 C -0.4328 2.0159 1.2013 0
M  V30 13 C 0.6992 2.9292 1.5817 0
M  V30 14 C 1.9774 2.5325 1.6742 0
M  V30 15 C 3.0513 3.4256 2.0471 0
M  V30 16 C 4.3302 3.0289 2.1385 0
M  V30 17 C 5.3999 3.9255 2.5154 0
M  V30 18 C 6.7025 3.6174 2.6176 0
M  V30 19 C 7.376 2.3018 2.3485 0
M  V30 20 C 7.9092 1.6824 3.6311 0
M  V30 21 H -5.6378 -7.9472 -3.8473 0
M  V30 22 H -5.9174 -4.9269 -2.13 0
M  V30 23 H -5.5484 -4.4638 -3.8134 0
M  V30 24 H -3.1283 -4.2548 -3.2128 0
M  V30 25 H -3.4919 -4.7119 -1.5523 0
M  V30 26 H -4.9833 -2.706 -1.3239 0
M  V30 27 H -4.6191 -2.2477 -2.9891 0
M  V30 28 H -2.1894 -2.0531 -2.4043 0
M  V30 29 H -2.5533 -2.5122 -0.7392 0
M  V30 30 H -4.0404 -0.5071 -0.511 0
M  V30 31 H -3.678 -0.0491 -2.1769 0
M  V30 32 H -1.2488 0.1495 -1.5954 0
M  V30 33 H -1.6138 -0.3228 0.0663 0
M  V30 34 H -3.059 1.6909 0.3435 0
M  V30 35 H -2.8053 2.1225 -1.344 0
M  V30 36 H -1.3944 3.519 -0.0129 0
M  V30 37 H -0.3635 2.4231 -0.9247 0
M  V30 38 H -1.1706 2.0235 2.0124 0
M  V30 39 H -0.0727 0.9855 1.1066 0
M  V30 40 H 0.4313 3.9619 1.797 0
M  V30 41 H 2.2379 1.4975 1.4616 0
M  V30 42 H 2.7847 4.4593 2.2573 0
M  V30 43 H 4.5835 1.994 1.9286 0
M  V30 44 H 5.1082 4.9502 2.7462 0
M  V30 45 H 7.3768 4.4173 2.924 0
M  V30 46 H 6.7114 1.5887 1.8526 0
M  V30 47 H 8.2091 2.4757 1.6573 0
M  V30 48 H 8.4206 0.7398 3.4113 0
M  V30 49 H 8.6254 2.3471 4.126 0
M  V30 50 H 7.097 1.4708 4.3348 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 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 5 24
M  V30 24 1 5 25
M  V30 25 1 6 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 7 29
M  V30 29 1 8 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 16 43
M  V30 43 1 17 44
M  V30 44 1 18 45
M  V30 45 1 19 46
M  V30 46 1 19 47
M  V30 47 1 20 48
M  V30 48 1 20 49
M  V30 49 1 20 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04747

>  <SMILES>
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O

>  <SYNONYMS>


$$$$
DB04749
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 S -0.4965 0.4137 -1.6558 0
M  V30 2 C 0.7717 1.1977 -0.7002 0
M  V30 3 C -1.804 0.3651 -0.3874 0
M  V30 4 O 0.5072 2.213 -0.06 0
M  V30 5 C 2.1843 0.6711 -0.8832 0
M  V30 6 C -1.4093 -0.4931 0.8029 0
M  V30 7 C 2.3942 -0.8396 -0.7299 0
M  V30 8 C -2.5402 -0.6686 1.7787 0
M  V30 9 S 2.2352 -1.366 1.0163 0 CHG=-1
M  V30 10 O -3.6899 -0.2741 1.6014 0
M  V30 11 H -2.7014 -0.0418 -0.8663 0
M  V30 12 H -2.0504 1.3848 -0.0713 0
M  V30 13 H 2.8362 1.2212 -0.1914 0
M  V30 14 H 2.4952 0.968 -1.8937 0
M  V30 15 H -1.1032 -1.496 0.4871 0
M  V30 16 H -0.5942 -0.028 1.3645 0
M  V30 17 H 1.7136 -1.3864 -1.3912 0
M  V30 18 H 3.3975 -1.0658 -1.1131 0
M  V30 19 H -2.2742 -1.2152 2.7003 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 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 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 7 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04749

>  <SMILES>
[S-]CCC(=O)SCCC=O

>  <SYNONYMS>


$$$$
DB04750
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 F 4.8432 -1.2296 0.1638 0
M  V30 2 C 3.8707 -0.6588 -0.5735 0
M  V30 3 C 4.232 -0.2556 -1.9508 0
M  V30 4 C 2.6449 -0.4667 -0.0768 0
M  V30 5 O 5.3544 -0.4104 -2.4168 0
M  V30 6 C 3.1592 0.3639 -2.7599 0
M  V30 7 C 1.5856 0.1561 -0.8832 0
M  V30 8 C 1.9293 0.5542 -2.2612 0
M  V30 9 C 0.3289 0.3524 -0.3987 0
M  V30 10 O 0.9761 1.1415 -3.0799 0
M  V30 11 C -0.6667 0.9815 -1.3046 0
M  V30 12 C -0.0166 -0.059 0.9911 0
M  V30 13 C -0.2915 1.3404 -2.6019 0
M  V30 14 C -1.9883 1.2333 -0.905 0
M  V30 15 C -0.5856 -1.3085 1.3146 0
M  V30 16 C 0.2041 0.8789 2.0161 0
M  V30 17 C -1.1971 1.9313 -3.4916 0
M  V30 18 C -2.8913 1.8215 -1.7887 0
M  V30 19 C -0.8345 -2.3365 0.2696 0
M  V30 20 C -0.9119 -1.6027 2.6509 0
M  V30 21 C -0.123 0.5783 3.34 0
M  V30 22 C -2.5016 2.1697 -3.0778 0
M  V30 23 F -4.1464 2.0475 -1.3743 0
M  V30 24 O -0.2318 -2.4876 -0.7742 0
M  V30 25 O -1.8702 -3.1318 0.5946 0
M  V30 26 C -0.6809 -0.6626 3.6624 0
M  V30 27 O -3.4121 2.7437 -3.9167 0
M  V30 28 C -1.0094 -0.9355 5.0829 0
M  V30 29 O -0.8507 -0.1629 6.0091 0
M  V30 30 O -1.5164 -2.1651 5.272 0
M  V30 31 H 2.4556 -0.7947 0.9381 0
M  V30 32 H 3.424 0.6508 -3.7697 0
M  V30 33 H -2.3484 0.984 0.0879 0
M  V30 34 H 0.6299 1.8553 1.787 0
M  V30 35 H -0.8659 2.194 -4.4914 0
M  V30 36 H -1.344 -2.57 2.9015 0
M  V30 37 H 0.0568 1.3187 4.1188 0
M  V30 38 H -1.9511 -3.7447 -0.167 0
M  V30 39 H -2.9972 2.9137 -4.7781 0
M  V30 40 H -1.6866 -2.2088 6.237 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 2 6 8
M  V30 8 2 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 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 15 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 8
M  V30 31 2 11 13
M  V30 32 1 18 22
M  V30 33 1 21 26
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 14 33
M  V30 37 1 16 34
M  V30 38 1 17 35
M  V30 39 1 20 36
M  V30 40 1 21 37
M  V30 41 1 25 38
M  V30 42 1 27 39
M  V30 43 1 30 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04750

>  <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1)C1=C2C=C(F)C(=O)C=C2OC2=CC(O)=C(F)C=C12

>  <SYNONYMS>


$$$$
DB04751
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.4758 2.6988 -4.7664 0
M  V30 2 C -1.7672 1.7346 -4.1576 0
M  V30 3 C -1.6151 1.0676 -2.9399 0
M  V30 4 C -2.9508 1.631 -4.8813 0
M  V30 5 C -2.6468 0.2834 -2.416 0
M  V30 6 C -3.9899 0.8529 -4.3803 0
M  V30 7 N -2.5596 -0.408 -1.2002 0
M  V30 8 C -3.8357 0.1876 -3.1597 0
M  V30 9 C -1.5403 -0.5383 -0.2435 0
M  V30 10 N -0.3139 0.0349 -0.3777 0
M  V30 11 C -1.7698 -1.2888 0.921 0
M  V30 12 C 0.6272 -0.1178 0.5769 0
M  V30 13 N -2.8727 -1.9901 1.367 0
M  V30 14 C -0.7314 -1.368 1.8278 0
M  V30 15 N 0.4789 -0.8061 1.7197 0
M  V30 16 N 1.8479 0.4771 0.4103 0
M  V30 17 C -2.5005 -2.4891 2.5276 0
M  V30 18 N -1.2134 -2.1403 2.8499 0
M  V30 19 C 2.1348 1.4016 -0.6782 0 CFG=2
M  V30 20 C -0.4849 -2.5173 4.0527 0
M  V30 21 C 3.6672 1.389 -0.9463 0
M  V30 22 C 1.5883 2.7998 -0.3064 0
M  V30 23 C -0.2986 -4.0317 4.146 0
M  V30 24 C -1.1501 -1.96 5.3112 0
M  V30 25 C 4.1336 -0.0014 -1.4022 0
M  V30 26 C 4.08 2.4184 -2.0036 0
M  V30 27 O 2.3209 3.3703 0.7804 0
M  V30 28 H -0.6778 1.1721 -2.4077 0
M  V30 29 H -3.0677 2.1495 -5.8284 0
M  V30 30 H -4.9199 0.7615 -4.9352 0
M  V30 31 H -3.3884 -0.924 -0.9196 0
M  V30 32 H -4.6628 -0.4146 -2.7899 0
M  V30 33 H 2.4279 0.4854 1.2359 0
M  V30 34 H -3.1175 -3.1043 3.1706 0
M  V30 35 H 1.6355 1.0692 -1.5973 0
M  V30 36 H 0.5113 -2.0649 3.9767 0
M  V30 37 H 4.2018 1.6259 -0.0169 0
M  V30 38 H 1.6553 3.4828 -1.1588 0
M  V30 39 H 0.5353 2.7422 -0.0101 0
M  V30 40 H -1.2564 -4.5514 4.2584 0
M  V30 41 H 0.1875 -4.4214 3.245 0
M  V30 42 H 0.3271 -4.2916 5.0062 0
M  V30 43 H -2.1428 -2.3949 5.4711 0
M  V30 44 H -0.5429 -2.175 6.1968 0
M  V30 45 H -1.2707 -0.8733 5.2406 0
M  V30 46 H 3.9423 -0.7593 -0.636 0
M  V30 47 H 5.2111 -0.0041 -1.599 0
M  V30 48 H 3.6218 -0.3088 -2.3205 0
M  V30 49 H 3.5204 2.2764 -2.9343 0
M  V30 50 H 5.1473 2.3325 -2.2349 0
M  V30 51 H 3.9111 3.4412 -1.6538 0
M  V30 52 H 1.8485 4.1808 1.0365 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 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 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 22 27
M  V30 27 1 6 8
M  V30 28 1 14 15
M  V30 29 1 17 18
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 22 39
M  V30 42 1 23 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 26 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 54 1 27 52
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>
DB04751

>  <SMILES>
[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)C(C)C

>  <SYNONYMS>
2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine; Purv

$$$$
DB04753
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 P 1.2275 -0.2454 -4.5064 0
M  V30 2 O 2.5481 -0.9291 -4.579 0
M  V30 3 O 1.3177 1.2699 -5.0214 0
M  V30 4 O 0.1878 -0.8478 -5.5666 0
M  V30 5 C 0.3506 -0.1807 -2.9732 0
M  V30 6 C 1.1817 0.458 -1.8861 0 CFG=1
M  V30 7 O 0.319 1.0148 -0.8733 0
M  V30 8 O 2.0354 -0.5142 -1.2756 0
M  V30 9 C 0.7854 0.461 0.3634 0 CFG=2
M  V30 10 C 2.1521 -0.0815 0.0841 0 CFG=1
M  V30 11 C 0.0026 -0.7914 0.7811 0 CFG=1
M  V30 12 C 2.2918 -1.242 1.0515 0 CFG=2
M  V30 13 O 0.9542 -1.6894 1.3902 0
M  V30 14 C -1.1438 -0.4742 1.692 0
M  V30 15 C 2.9659 -0.829 2.3613 0
M  V30 16 C -2.1495 0.4969 1.4864 0
M  V30 17 C -1.4687 -1.0773 2.901 0
M  V30 18 O 3.036 -1.9491 3.2416 0
M  V30 19 N -2.3371 1.3759 0.4917 0
M  V30 20 C -3.0332 0.4711 2.5292 0
M  V30 21 N -2.6143 -0.4974 3.3983 0
M  V30 22 C -3.4412 2.1827 0.6305 0
M  V30 23 C -4.1811 1.331 2.6415 0
M  V30 24 N -4.3195 2.2128 1.5827 0
M  V30 25 O -4.9536 1.281 3.5902 0
M  V30 26 H 1.9045 1.373 -5.7945 0
M  V30 27 H 0.6068 -1.1085 -6.408 0
M  V30 28 H -0.5767 0.3844 -3.1207 0
M  V30 29 H 0.059 -1.1958 -2.6815 0
M  V30 30 H 1.7996 1.2741 -2.2769 0
M  V30 31 H 0.7956 1.2292 1.1448 0
M  V30 32 H 2.9584 0.6569 0.1384 0
M  V30 33 H -0.4061 -1.3078 -0.0969 0
M  V30 34 H 2.8109 -2.0972 0.6061 0
M  V30 35 H 3.9832 -0.4669 2.1869 0
M  V30 36 H 2.3957 -0.0487 2.8762 0
M  V30 37 H -0.9837 -1.8787 3.444 0
M  V30 38 H 2.1613 -2.3831 3.1906 0
M  V30 39 H -1.712 1.4819 -0.3044 0
M  V30 40 H -3.0849 -0.741 4.2624 0
M  V30 41 H -3.547 2.8855 -0.2132 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 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 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 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 10
M  V30 26 1 12 13
M  V30 27 1 20 21
M  V30 28 1 23 24
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 5 29
M  V30 33 1 6 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 15 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 19 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=(5 6 9 10 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04753

>  <SMILES>
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(O)(O)=O)O[C@H]12)C1=CNC2=C1NC=NC2=O

>  <SYNONYMS>


$$$$
DB04754
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 P -1.958 -3.5918 -2.2029 0
M  V30 2 O -2.5698 -3.0154 -3.4338 0
M  V30 3 O -2.8206 -3.2629 -0.8943 0
M  V30 4 O -2.0254 -5.1925 -2.1995 0
M  V30 5 C -0.2779 -3.1919 -1.833 0
M  V30 6 C -0.0265 -1.705 -1.9175 0 CFG=1
M  V30 7 O -0.5067 -1.0444 -0.74 0
M  V30 8 O 1.3847 -1.459 -2.0427 0
M  V30 9 C 0.4101 0.0399 -0.5424 0 CFG=2
M  V30 10 C 1.7138 -0.5184 -1.0294 0 CFG=1
M  V30 11 C 0.6471 0.32 0.9388 0 CFG=1
M  V30 12 C 2.2786 -1.1726 0.222 0 CFG=2
M  V30 13 O 1.887 -0.3197 1.3189 0
M  V30 14 N 0.7247 1.7396 1.2248 0
M  V30 15 C 3.7979 -1.3 0.1945 0
M  V30 16 C -0.3174 2.6103 1.3052 0
M  V30 17 C 1.8611 2.4884 1.4112 0
M  V30 18 O 4.2485 -1.9268 1.3941 0
M  V30 19 N -1.6381 2.4033 1.193 0
M  V30 20 C 0.2161 3.8543 1.5204 0
M  V30 21 N 1.59 3.7691 1.5779 0
M  V30 22 C -2.4409 3.5125 1.3102 0
M  V30 23 C -0.6749 5.016 1.6387 0
M  V30 24 N -2.0398 4.7331 1.5139 0
M  V30 25 N -3.7586 3.2498 1.1906 0
M  V30 26 O -0.2536 6.1516 1.8274 0
M  V30 27 H -3.782 -3.3229 -1.0459 0
M  V30 28 H -2.8505 -5.5473 -2.58 0
M  V30 29 H 0.3663 -3.7084 -2.5538 0
M  V30 30 H -0.0095 -3.5755 -0.8424 0
M  V30 31 H -0.5193 -1.2639 -2.7909 0
M  V30 32 H 0.0493 0.8934 -1.1266 0
M  V30 33 H 2.3766 0.2618 -1.4184 0
M  V30 34 H -0.1456 -0.0961 1.571 0
M  V30 35 H 1.8385 -2.1609 0.406 0
M  V30 36 H 4.1297 -1.9058 -0.6535 0
M  V30 37 H 4.2781 -0.3175 0.1399 0
M  V30 38 H 2.8552 2.0582 1.4147 0
M  V30 39 H 3.8413 -1.4358 2.1331 0
M  V30 40 H -2.0748 1.5031 1.0492 0
M  V30 41 H -4.3941 4.0356 1.2706 0
M  V30 42 H -4.1525 2.3354 1.0445 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 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 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 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 17 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 9 10
M  V30 27 1 12 13
M  V30 28 1 20 21
M  V30 29 1 23 24
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 9 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 25 41
M  V30 45 1 25 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 9 10 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04754

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](CP(O)(O)=O)O[C@@H]12

>  <SYNONYMS>


$$$$
DB04756
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 -0.8249 -2.972 3.9641 0
M  V30 2 C -0.0504 -2.2474 2.6019 0
M  V30 3 C 1.1014 -2.7994 2.0424 0
M  V30 4 C -0.6089 -1.0862 2.0586 0
M  V30 5 O 1.6501 -3.9252 2.5989 0
M  V30 6 C 1.704 -2.1667 0.9543 0
M  V30 7 C -0.0212 -0.449 0.9567 0
M  V30 8 O 1.2348 -5.0243 1.7414 0
M  V30 9 Cl 3.1576 -2.7759 0.2456 0
M  V30 10 C 1.1411 -1.0057 0.4131 0
M  V30 11 N -0.646 0.6922 0.4274 0
M  V30 12 O 2.3821 -5.8208 1.3525 0
M  V30 13 C -0.6426 1.2884 -0.8544 0
M  V30 14 C -0.9002 2.6718 -1.0169 0
M  V30 15 C -0.3538 0.5379 -2.0062 0
M  V30 16 C -1.2536 3.5042 0.1648 0
M  V30 17 C -0.8453 3.2619 -2.2924 0
M  V30 18 C -0.3037 1.1308 -3.2713 0
M  V30 19 O -1.5233 3.0816 1.2766 0
M  V30 20 O -1.2531 4.8246 -0.093 0
M  V30 21 C -0.5433 2.4925 -3.4141 0
M  V30 22 H -1.5184 -0.677 2.4949 0
M  V30 23 H 1.6427 -0.5137 -0.4161 0
M  V30 24 H -1.1467 1.2531 1.1256 0
M  V30 25 H 2.7309 -5.1814 0.7073 0
M  V30 26 H -0.1949 -0.5351 -1.9391 0
M  V30 27 H -1.043 4.3236 -2.4228 0
M  V30 28 H -0.0832 0.5223 -4.1453 0
M  V30 29 H -1.4905 5.2397 0.7628 0
M  V30 30 H -0.5053 2.9539 -4.398 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 1 11 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 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 7 10
M  V30 22 1 18 21
M  V30 23 1 4 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 15 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 30 1 20 29
M  V30 31 1 21 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04756

>  <SMILES>
OOOC1=C(Cl)C=C(NC2=CC=CC=C2C(O)=O)C=C1Cl

>  <SYNONYMS>


$$$$
DB04757
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 P 0.492 -2.7083 -2.9548 0
M  V30 2 O 1.1941 -3.925 -3.4635 0
M  V30 3 O 1.1357 -1.3681 -3.5721 0
M  V30 4 O -0.996 -2.611 -3.5592 0
M  V30 5 C 0.3464 -2.459 -1.1623 0 CFG=2
M  V30 6 O -0.3662 -1.2297 -0.9114 0
M  V30 7 O 1.655 -2.3812 -0.5724 0
M  V30 8 C 0.585 -0.3717 -0.2666 0 CFG=2
M  V30 9 C 1.936 -0.977 -0.4934 0 CFG=1
M  V30 10 C 0.4424 -0.4196 1.2569 0 CFG=1
M  V30 11 C 2.7234 -0.6326 0.7621 0 CFG=2
M  V30 12 O 1.7596 -0.5023 1.8342 0
M  V30 13 N -0.2794 0.7214 1.7927 0
M  V30 14 C 3.4918 0.6886 0.6472 0
M  V30 15 C -1.5187 1.1433 1.4226 0
M  V30 16 C 0.1149 1.5569 2.8091 0
M  V30 17 O 2.638 1.7225 0.1646 0
M  V30 18 N -2.345 0.6793 0.4733 0
M  V30 19 C -1.8332 2.2162 2.2132 0
M  V30 20 N -0.7961 2.4736 3.0841 0
M  V30 21 C -3.5404 1.338 0.3292 0
M  V30 22 C -3.1251 2.8918 2.0331 0
M  V30 23 N -3.9427 2.3596 1.028 0
M  V30 24 N -4.3275 0.8314 -0.6422 0
M  V30 25 O -3.4638 3.8554 2.7119 0
M  V30 26 H 1.421 -1.4833 -4.4975 0
M  V30 27 H -1.0453 -2.9165 -4.484 0
M  V30 28 H -0.2025 -3.2919 -0.7139 0
M  V30 29 H 0.4953 0.6403 -0.6732 0
M  V30 30 H 2.4291 -0.6724 -1.4208 0
M  V30 31 H -0.116 -1.3045 1.587 0
M  V30 32 H 3.4126 -1.4354 1.0442 0
M  V30 33 H 3.8688 0.9932 1.6291 0
M  V30 34 H 4.3301 0.5879 -0.0485 0
M  V30 35 H 1.0675 1.452 3.3132 0
M  V30 36 H 3.0959 2.5701 0.3178 0
M  V30 37 H -2.1227 -0.087 -0.1536 0
M  V30 38 H -4.0623 0.0703 -1.2457 0
M  V30 39 H -5.2236 1.278 -0.7944 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 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 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 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 16 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 8 9
M  V30 26 1 11 12
M  V30 27 1 19 20
M  V30 28 1 22 23
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 14 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 24 38
M  V30 42 1 24 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 8 9 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04757

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(O)(O)=O

>  <SYNONYMS>


$$$$
DB04759
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 1.4257 1.5842 2.6151 0
M  V30 2 C 1.5345 1.8001 1.4144 0
M  V30 3 N 2.255 2.8399 0.8742 0
M  V30 4 C 0.8623 0.9228 0.4039 0
M  V30 5 C 2.9233 3.8356 1.6738 0
M  V30 6 N 1.0575 1.2535 -0.8996 0
M  V30 7 C 0.103 -0.1393 0.8277 0
M  V30 8 C 2.1639 5.136 1.6464 0
M  V30 9 C 0.4485 0.4654 -1.791 0
M  V30 10 C -0.4666 -0.8696 -0.1853 0
M  V30 11 C 1.0359 5.3094 2.464 0
M  V30 12 C 2.5477 6.175 0.7892 0
M  V30 13 N -0.3154 -0.5939 -1.5074 0
M  V30 14 C -1.3166 -2.0569 0.1476 0
M  V30 15 C 0.3003 6.5013 2.4342 0
M  V30 16 C 1.8295 7.3706 0.7654 0
M  V30 17 O -1.5197 -2.3866 1.3096 0
M  V30 18 N -1.822 -2.7184 -0.9473 0
M  V30 19 C 0.7153 7.5356 1.5886 0
M  V30 20 C -0.8805 6.6851 3.3405 0
M  V30 21 C -2.6108 -3.9206 -0.8475 0
M  V30 22 C -1.7995 -5.1228 -1.2527 0
M  V30 23 C -1.89 -5.6475 -2.5508 0
M  V30 24 C -0.911 -5.7104 -0.3421 0
M  V30 25 C -1.1261 -6.7595 -2.9313 0
M  V30 26 C -0.1369 -6.8071 -0.7179 0
M  V30 27 C -0.2413 -7.3272 -2.0076 0
M  V30 28 C -1.2101 -7.2958 -4.3296 0
M  V30 29 H 2.2388 2.939 -0.1353 0
M  V30 30 H 3.0436 3.4902 2.7067 0
M  V30 31 H 3.9277 3.9678 1.2571 0
M  V30 32 H -0.035 -0.3807 1.8734 0
M  V30 33 H 0.5869 0.7077 -2.8398 0
M  V30 34 H 0.7295 4.5004 3.127 0
M  V30 35 H 3.4115 6.062 0.1386 0
M  V30 36 H 2.1388 8.177 0.1057 0
M  V30 37 H -1.5522 -2.3728 -1.8622 0
M  V30 38 H 0.17 8.4763 1.5639 0
M  V30 39 H -1.3936 5.7329 3.5109 0
M  V30 40 H -1.6099 7.3718 2.8983 0
M  V30 41 H -0.5536 7.089 4.3036 0
M  V30 42 H -2.9971 -4.0504 0.1696 0
M  V30 43 H -3.4755 -3.7994 -1.5091 0
M  V30 44 H -2.5628 -5.1877 -3.2719 0
M  V30 45 H -0.8161 -5.3058 0.6644 0
M  V30 46 H 0.5518 -7.2532 -0.0053 0
M  V30 47 H 0.3743 -8.1787 -2.2879 0
M  V30 48 H -2.2148 -7.1552 -4.7418 0
M  V30 49 H -0.9988 -8.37 -4.3498 0
M  V30 50 H -0.4886 -6.781 -4.9714 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 8 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 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 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 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 10 13
M  V30 29 1 16 19
M  V30 30 1 26 27
M  V30 31 1 3 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 7 32
M  V30 35 1 9 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 16 36
M  V30 39 1 18 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 21 42
M  V30 45 1 21 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 26 46
M  V30 49 1 27 47
M  V30 50 1 28 48
M  V30 51 1 28 49
M  V30 52 1 28 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04759

>  <SMILES>
CC1=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC=CC(C)=C2)=CC=C1

>  <SYNONYMS>


$$$$
DB04760
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 F 7.5997 3.8343 -0.3191 0
M  V30 2 C 6.3584 3.962 0.1721 0
M  V30 3 C 5.4842 4.8988 -0.3839 0
M  V30 4 C 5.9686 3.1484 1.2303 0
M  V30 5 C 4.1991 5.0274 0.1613 0
M  V30 6 C 5.9385 5.78 -1.5071 0
M  V30 7 C 4.6847 3.2729 1.7592 0
M  V30 8 C 3.7909 4.2202 1.2365 0
M  V30 9 C 2.399 4.3375 1.8034 0
M  V30 10 N 1.5334 3.3338 1.2378 0
M  V30 11 C 1.1857 2.1809 1.9038 0
M  V30 12 O 1.5363 1.9107 3.0459 0
M  V30 13 C 0.3281 1.2432 1.1116 0
M  V30 14 N -0.0012 1.6494 -0.1428 0
M  V30 15 C -0.0708 0.0544 1.6706 0
M  V30 16 C -0.7632 0.8016 -0.8411 0
M  V30 17 C -0.8499 -0.724 0.8513 0
M  V30 18 N -1.2156 -0.3804 -0.4113 0
M  V30 19 C -1.3494 -2.0462 1.3449 0
M  V30 20 O -1.0816 -2.4529 2.4687 0
M  V30 21 N -2.1171 -2.7419 0.4405 0
M  V30 22 C -2.6759 -4.0319 0.7498 0
M  V30 23 C -3.48 -4.5592 -0.4084 0
M  V30 24 C -4.8432 -4.2402 -0.53 0
M  V30 25 C -2.8657 -5.3308 -1.4057 0
M  V30 26 C -5.5957 -4.7072 -1.6163 0
M  V30 27 C -3.6052 -5.7876 -2.4962 0
M  V30 28 C -4.9562 -5.4715 -2.5942 0
M  V30 29 C -7.0433 -4.3503 -1.7625 0
M  V30 30 F -5.6471 -5.9099 -3.6564 0
M  V30 31 H 6.6663 2.4229 1.6359 0
M  V30 32 H 3.5105 5.7611 -0.2535 0
M  V30 33 H 5.0854 6.2039 -2.0473 0
M  V30 34 H 6.53 5.2102 -2.2312 0
M  V30 35 H 6.5461 6.6021 -1.1163 0
M  V30 36 H 4.3777 2.6289 2.5824 0
M  V30 37 H 1.9672 5.3155 1.5637 0
M  V30 38 H 2.4272 4.2545 2.8958 0
M  V30 39 H 1.2118 3.4294 0.28 0
M  V30 40 H 0.2064 -0.2444 2.673 0
M  V30 41 H -1.0398 1.0998 -1.8474 0
M  V30 42 H -2.2791 -2.3158 -0.4673 0
M  V30 43 H -1.858 -4.7175 1.0015 0
M  V30 44 H -3.2993 -3.94 1.6473 0
M  V30 45 H -5.3193 -3.6224 0.2303 0
M  V30 46 H -1.8075 -5.5747 -1.3381 0
M  V30 47 H -3.1371 -6.3839 -3.2729 0
M  V30 48 H -7.4809 -4.0713 -0.7981 0
M  V30 49 H -7.616 -5.2023 -2.1436 0
M  V30 50 H -7.1539 -3.5078 -2.4521 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 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 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 17 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 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 26 29
M  V30 29 1 28 30
M  V30 30 1 7 8
M  V30 31 1 17 18
M  V30 32 1 27 28
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 27 47
M  V30 50 1 29 48
M  V30 51 1 29 49
M  V30 52 1 29 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04760

>  <SMILES>
CC1=C(F)C=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC(C)=C(F)C=C2)=C1

>  <SYNONYMS>


$$$$
DB04761
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 2.3896 0.796 2.3098 0
M  V30 2 C 2.0891 1.1043 1.1634 0
M  V30 3 N 2.5743 2.2186 0.518 0
M  V30 4 C 1.1461 0.274 0.3495 0
M  V30 5 C 3.4806 3.1344 1.1615 0
M  V30 6 N 0.8969 0.7164 -0.9106 0
M  V30 7 C 0.5951 -0.8582 0.896 0
M  V30 8 C 3.9156 4.2163 0.2218 0
M  V30 9 C 0.0524 -0.0314 -1.6278 0
M  V30 10 C -0.2528 -1.5374 0.0567 0
M  V30 11 C 3.2757 5.4512 0.2026 0
M  V30 12 C 4.9496 4.0133 -0.6967 0
M  V30 13 N -0.5461 -1.1528 -1.2135 0
M  V30 14 C -0.9197 -2.7895 0.5354 0
M  V30 15 N 3.6009 6.4613 -0.6359 0
M  V30 16 C 5.3084 5.0363 -1.5694 0
M  V30 17 O -0.7196 -3.2294 1.6607 0
M  V30 18 N -1.7601 -3.376 -0.3837 0
M  V30 19 C 4.6122 6.2314 -1.5003 0
M  V30 20 C -2.5335 -4.5571 -0.0935 0
M  V30 21 C -3.9508 -4.2022 0.2437 0
M  V30 22 C -4.2981 -3.8105 1.5336 0
M  V30 23 C -4.9641 -4.2161 -0.719 0
M  V30 24 N -5.5509 -3.4637 1.9099 0
M  V30 25 C -6.2619 -3.8629 -0.3596 0
M  V30 26 C -6.5034 -3.4993 0.9547 0
M  V30 27 H 2.2548 2.3869 -0.4321 0
M  V30 28 H 2.9802 3.5539 2.0424 0
M  V30 29 H 4.3477 2.5729 1.5294 0
M  V30 30 H 0.8099 -1.187 1.9044 0
M  V30 31 H -0.1663 0.3016 -2.6374 0
M  V30 32 H 2.454 5.6724 0.8795 0
M  V30 33 H 5.4762 3.0626 -0.7332 0
M  V30 34 H 6.1109 4.9049 -2.2864 0
M  V30 35 H -1.873 -2.9024 -1.2745 0
M  V30 36 H 4.8552 7.0602 -2.1592 0
M  V30 37 H -2.5004 -5.1952 -0.9835 0
M  V30 38 H -2.0776 -5.1241 0.726 0
M  V30 39 H -3.5528 -3.7596 2.3251 0
M  V30 40 H -4.7504 -4.5015 -1.7455 0
M  V30 41 H -7.0663 -3.8699 -1.0864 0
M  V30 42 H -7.4992 -3.2166 1.2841 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 8 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 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 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 2 23 25
M  V30 25 2 24 26
M  V30 26 1 10 13
M  V30 27 1 16 19
M  V30 28 1 25 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 22 39
M  V30 42 1 23 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04761

>  <SMILES>
O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1

>  <SYNONYMS>


$$$$
DB04762
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 P -2.0791 -0.3995 3.2801 0
M  V30 2 O -2.9014 -1.4528 2.6094 0
M  V30 3 O -0.585 -0.1942 2.7585 0
M  V30 4 O -2.6964 1.0672 3.1866 0
M  V30 5 O -1.9258 -0.5799 4.858 0
M  V30 6 C 0.2693 -1.3141 2.8199 0
M  V30 7 C 1.4932 -1.0653 1.9783 0
M  V30 8 C 1.4791 -1.0 0.5685 0
M  V30 9 C 2.7191 -0.8899 2.6168 0
M  V30 10 C 2.6935 -0.7639 -0.1007 0
M  V30 11 C 0.1989 -1.1396 -0.2277 0
M  V30 12 N 3.8955 -0.6804 1.9853 0
M  V30 13 O 2.6618 -0.6849 -1.4696 0
M  V30 14 C 3.8739 -0.6141 0.6345 0
M  V30 15 N -0.292 0.1757 -0.6534 0
M  V30 16 C 5.1991 -0.3638 -0.0209 0
M  V30 17 C -1.6327 0.1026 -1.2672 0 CFG=1
M  V30 18 C -2.6691 -0.1019 -0.154 0
M  V30 19 C -1.983 1.3946 -2.0232 0
M  V30 20 O -3.0628 0.7436 0.641 0
M  V30 21 O -3.0307 -1.3991 -0.0307 0
M  V30 22 C -1.1254 1.6148 -3.2699 0
M  V30 23 C -1.6012 2.8001 -4.0651 0
M  V30 24 O -2.6066 3.4633 -3.8821 0
M  V30 25 O -0.771 3.0814 -5.0887 0
M  V30 26 H -2.8875 1.2738 2.2389 0
M  V30 27 H -2.796 -0.5486 5.2941 0
M  V30 28 H -0.2414 -2.2211 2.4777 0
M  V30 29 H 0.5446 -1.4832 3.8672 0
M  V30 30 H 2.7978 -0.9141 3.7017 0
M  V30 31 H -0.5453 -1.6722 0.3681 0
M  V30 32 H 0.3799 -1.7789 -1.1015 0
M  V30 33 H 3.5555 -0.5154 -1.808 0
M  V30 34 H 0.3941 0.5416 -1.3119 0
M  V30 35 H 5.173 0.5732 -0.5857 0
M  V30 36 H 5.9959 -0.2831 0.726 0
M  V30 37 H 5.4528 -1.1889 -0.6934 0
M  V30 38 H -1.695 -0.7343 -1.9742 0
M  V30 39 H -3.0419 1.3571 -2.3141 0
M  V30 40 H -1.8918 2.2645 -1.3581 0
M  V30 41 H -3.3878 -1.4935 0.8905 0
M  V30 42 H -0.0839 1.7983 -2.987 0
M  V30 43 H -1.1715 0.7333 -3.9185 0
M  V30 44 H -1.185 3.8576 -5.5223 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 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 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 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 12 14
M  V30 26 1 4 26
M  V30 27 1 5 27
M  V30 28 1 6 28
M  V30 29 1 6 29
M  V30 30 1 9 30
M  V30 31 1 11 31
M  V30 32 1 11 32
M  V30 33 1 13 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 38 1 17 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 21 41
M  V30 42 1 22 42
M  V30 43 1 22 43
M  V30 44 1 25 44
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>
DB04762

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@H](CCC(O)=O)C(O)=O)=C1O

>  <SYNONYMS>


$$$$
DB04763
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 S 2.4765 0.5588 -5.6789 0
M  V30 2 O 1.6863 -0.1346 -6.6676 0
M  V30 3 O 3.0092 1.8835 -5.8892 0
M  V30 4 N 3.7952 -0.4297 -5.3568 0
M  V30 5 C 1.6143 0.5272 -4.1316 0
M  V30 6 C 0.6224 -0.4308 -3.9122 0
M  V30 7 C 1.8878 1.4999 -3.1676 0
M  V30 8 C -0.0886 -0.4259 -2.7105 0
M  V30 9 C 1.1748 1.5019 -1.967 0
M  V30 10 C 0.1803 0.5409 -1.7296 0
M  V30 11 C -0.5767 0.5349 -0.427 0
M  V30 12 C 0.1301 -0.3303 0.6156 0
M  V30 13 N -0.6431 -0.3174 1.8962 0 CHG=1
M  V30 14 C -0.3703 0.6308 2.8491 0
M  V30 15 C -1.6114 -1.263 2.1188 0
M  V30 16 C -1.0866 0.6337 4.0564 0
M  V30 17 C 0.7216 1.6534 2.6668 0
M  V30 18 C -2.3269 -1.259 3.3265 0
M  V30 19 C -1.9046 -2.3542 1.1214 0
M  V30 20 C -2.0839 -0.2996 4.2989 0
M  V30 21 C -2.8268 -0.3157 5.6031 0
M  V30 22 H 4.6565 0.1114 -5.4529 0
M  V30 23 H 3.7688 -1.2427 -5.9752 0
M  V30 24 H 0.3924 -1.1726 -4.6753 0
M  V30 25 H 2.6435 2.262 -3.3509 0
M  V30 26 H -0.8653 -1.1742 -2.5638 0
M  V30 27 H 1.3955 2.2754 -1.2336 0
M  V30 28 H -0.693 1.5637 -0.0666 0
M  V30 29 H -1.5996 0.1803 -0.6 0
M  V30 30 H 1.1488 0.0157 0.8161 0
M  V30 31 H 0.2428 -1.3668 0.283 0
M  V30 32 H -0.857 1.3775 4.8204 0
M  V30 33 H 1.7001 1.1719 2.7531 0
M  V30 34 H 0.6653 2.4373 3.43 0
M  V30 35 H 0.6412 2.152 1.6982 0
M  V30 36 H -3.0845 -2.0219 3.5096 0
M  V30 37 H -2.8255 -2.8899 1.3757 0
M  V30 38 H -1.0862 -3.0803 1.1134 0
M  V30 39 H -2.045 -1.9474 0.1174 0
M  V30 40 H -2.2973 -0.9419 6.3276 0
M  V30 41 H -3.8407 -0.7074 5.4698 0
M  V30 42 H -2.9209 0.6962 6.011 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 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 2 13 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 2 16 20
M  V30 20 1 20 21
M  V30 21 1 9 10
M  V30 22 1 18 20
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 8 26
M  V30 28 1 9 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 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 19 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 21 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04763

>  <SMILES>
CC1=CC(C)=[N+](CCC2=CC=C(C=C2)S(N)(=O)=O)C(C)=C1

>  <SYNONYMS>


$$$$
DB04764
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 3.5794 0.6356 0.7945 0
M  V30 2 C 2.4829 0.0916 0.904 0
M  V30 3 N 2.0819 -1.001 0.14 0
M  V30 4 C 1.5623 0.6416 1.91 0
M  V30 5 C 0.705 -1.4732 -0.012 0
M  V30 6 C 3.0463 -1.6136 -0.765 0
M  V30 7 C 1.1068 -0.1421 2.959 0
M  V30 8 C 1.1898 1.9843 1.8651 0
M  V30 9 C 0.6397 -2.9838 0.1773 0
M  V30 10 C 2.9969 -3.1417 -0.6885 0
M  V30 11 N 0.2675 0.3104 3.9206 0
M  V30 12 C 0.338 2.4911 2.8515 0
M  V30 13 C 1.5721 -3.7268 -0.8062 0
M  V30 14 C -0.0957 1.6125 3.8432 0
M  V30 15 C -0.1155 3.9254 2.8303 0
M  V30 16 C 0.9771 -3.8272 -2.2095 0
M  V30 17 C -1.3778 4.1059 1.9824 0
M  V30 18 C -0.2532 -4.4945 -2.3742 0
M  V30 19 C 1.604 -3.3349 -3.3609 0
M  V30 20 C -1.8379 5.5423 1.9711 0
M  V30 21 C -0.8615 -4.6411 -3.6328 0
M  V30 22 C 1.0106 -3.4716 -4.6194 0
M  V30 23 C -2.7606 6.0008 2.921 0
M  V30 24 C -1.3258 6.4443 1.0288 0
M  V30 25 C -0.2168 -4.1158 -4.7554 0
M  V30 26 C -2.1874 -5.3466 -3.7635 0
M  V30 27 C -3.1701 7.3353 2.9216 0
M  V30 28 C -1.7365 7.7783 1.0315 0
M  V30 29 N -2.1031 -6.7334 -3.3202 0
M  V30 30 C -2.6587 8.2233 1.977 0
M  V30 31 H 0.025 -0.9787 0.6842 0
M  V30 32 H 0.3732 -1.191 -1.0184 0
M  V30 33 H 4.0632 -1.2791 -0.5327 0
M  V30 34 H 2.8163 -1.2496 -1.7711 0
M  V30 35 H 1.4076 -1.1807 3.0609 0
M  V30 36 H 1.5678 2.6232 1.0706 0
M  V30 37 H 0.9567 -3.2221 1.2017 0
M  V30 38 H -0.3995 -3.3178 0.0915 0
M  V30 39 H 3.3944 -3.435 0.2934 0
M  V30 40 H 3.673 -3.5815 -1.4304 0
M  V30 41 H 1.6474 -4.769 -0.4618 0
M  V30 42 H -0.7659 1.942 4.6341 0
M  V30 43 H 0.6978 4.5561 2.4477 0
M  V30 44 H -0.2931 4.267 3.8587 0
M  V30 45 H -1.1989 3.7749 0.9508 0
M  V30 46 H -2.1873 3.4668 2.3593 0
M  V30 47 H -0.7528 -4.9327 -1.5099 0
M  V30 48 H 2.5707 -2.8437 -3.3186 0
M  V30 49 H 1.5146 -3.0774 -5.4986 0
M  V30 50 H -3.1675 5.3216 3.6667 0
M  V30 51 H -0.6031 6.1136 0.2863 0
M  V30 52 H -0.6589 -4.212 -5.744 0
M  V30 53 H -2.9373 -4.8128 -3.1687 0
M  V30 54 H -2.5303 -5.3251 -4.8043 0
M  V30 55 H -3.888 7.6826 3.6601 0
M  V30 56 H -1.336 8.4711 0.296 0
M  V30 57 H -1.3773 -7.204 -3.8592 0
M  V30 58 H -2.9771 -7.2068 -3.539 0
M  V30 59 H -2.9779 9.2622 1.9784 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 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 12 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 17 20
M  V30 20 1 18 21
M  V30 21 2 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 26 29
M  V30 29 2 27 30
M  V30 30 1 10 13
M  V30 31 1 12 14
M  V30 32 1 22 25
M  V30 33 1 28 30
M  V30 34 1 5 31
M  V30 35 1 5 32
M  V30 36 1 6 33
M  V30 37 1 6 34
M  V30 38 1 7 35
M  V30 39 1 8 36
M  V30 40 1 9 37
M  V30 41 1 9 38
M  V30 42 1 10 39
M  V30 43 1 10 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 22 49
M  V30 53 1 23 50
M  V30 54 1 24 51
M  V30 55 1 25 52
M  V30 56 1 26 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 29 58
M  V30 62 1 30 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04764

>  <SMILES>
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1

>  <SYNONYMS>


$$$$
DB04765
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.6767 -0.3192 3.5956 0
M  V30 2 O -2.9561 0.0676 2.9421 0
M  V30 3 O -0.3284 0.1629 2.8851 0
M  V30 4 O -1.5169 0.1864 5.1011 0
M  V30 5 O -1.4454 -1.8869 3.7621 0
M  V30 6 C -0.1753 1.5576 2.7181 0
M  V30 7 C 1.053 1.8214 1.89 0
M  V30 8 C 1.1274 1.575 0.501 0
M  V30 9 C 2.1924 2.3172 2.5201 0
M  V30 10 C 2.3369 1.8512 -0.1579 0
M  V30 11 C -0.0437 0.9877 -0.2618 0
M  V30 12 N 3.3553 2.6024 1.8951 0
M  V30 13 O 2.4097 1.6112 -1.5041 0
M  V30 14 C 3.4182 2.3691 0.5637 0
M  V30 15 N -0.1374 -0.4542 -0.0336 0
M  V30 16 C 4.7246 2.7054 -0.0915 0
M  V30 17 C -1.2113 -1.1685 -0.7798 0 CFG=2
M  V30 18 C -1.5134 -2.4529 0.0464 0
M  V30 19 C -0.6287 -1.5197 -2.1755 0
M  V30 20 C -2.5321 -0.3872 -0.8496 0
M  V30 21 O -1.4516 -2.5426 1.27 0
M  V30 22 O -1.9348 -3.5056 -0.6759 0
M  V30 23 C -1.6467 -1.9056 -3.2503 0
M  V30 24 C -0.9355 -2.3599 -4.4921 0
M  V30 25 O -0.5815 -3.4983 -4.7471 0
M  V30 26 O -0.675 -1.3492 -5.3419 0
M  V30 27 H -2.25 -0.1438 5.6506 0
M  V30 28 H -1.4546 -2.3181 2.8741 0
M  V30 29 H -0.0868 2.0281 3.704 0
M  V30 30 H -1.0592 1.9894 2.2367 0
M  V30 31 H 2.2062 2.5079 3.5911 0
M  V30 32 H 0.0506 1.2087 -1.33 0
M  V30 33 H -0.9543 1.5035 0.0618 0
M  V30 34 H 3.3398 1.5776 -1.7777 0
M  V30 35 H -0.2538 -0.6059 0.9729 0
M  V30 36 H 4.5698 3.4164 -0.909 0
M  V30 37 H 5.4142 3.1646 0.6246 0
M  V30 38 H 5.1981 1.799 -0.4809 0
M  V30 39 H 0.1084 -2.3283 -2.0688 0
M  V30 40 H -0.0628 -0.6658 -2.5719 0
M  V30 41 H -3.3476 -1.0134 -1.2299 0
M  V30 42 H -2.4553 0.4901 -1.5006 0
M  V30 43 H -2.8455 -0.0481 0.1443 0
M  V30 44 H -2.0742 -4.2279 -0.0287 0
M  V30 45 H -2.3089 -2.7176 -2.9382 0
M  V30 46 H -2.2939 -1.0601 -3.51 0
M  V30 47 H -0.1968 -1.7786 -6.0819 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 1 11 15
M  V30 15 1 14 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 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 12 14
M  V30 27 1 4 27
M  V30 28 1 5 28
M  V30 29 1 6 29
M  V30 30 1 6 30
M  V30 31 1 9 31
M  V30 32 1 11 32
M  V30 33 1 11 33
M  V30 34 1 13 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 22 44
M  V30 45 1 23 45
M  V30 46 1 23 46
M  V30 47 1 26 47
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>
DB04765

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O

>  <SYNONYMS>


$$$$
DB04768
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 P -3.6379 0.0807 2.2624 0 CFG=2
M  V30 2 O -3.8383 0.5857 0.8683 0
M  V30 3 O -2.9554 1.1501 3.2169 0
M  V30 4 O -2.7402 -1.241 2.4042 0
M  V30 5 O -4.9719 -0.3087 3.0476 0
M  V30 6 P -1.999 2.2436 2.5726 0
M  V30 7 C -3.1016 -2.3614 1.6059 0
M  V30 8 O -0.8457 1.7605 1.7538 0
M  V30 9 O -1.5946 3.1547 3.8162 0
M  V30 10 O -3.0053 3.207 1.7973 0
M  V30 11 C -1.8654 -2.8915 0.8754 0
M  V30 12 C -1.2773 -1.8542 -0.0693 0
M  V30 13 C -0.1637 -1.0357 0.2759 0
M  V30 14 C -1.9209 -1.6672 -1.2964 0
M  V30 15 N 0.2038 -0.0315 -0.5841 0 CHG=1
M  V30 16 C 0.5569 -1.2678 1.5806 0
M  V30 17 C -1.4963 -0.6701 -2.1503 0
M  V30 18 C -0.4473 0.1415 -1.7643 0
M  V30 19 C 1.2679 0.9713 -0.2659 0
M  V30 20 C 2.5067 0.7212 -1.0637 0
M  V30 21 C 2.8337 1.4348 -2.2003 0
M  V30 22 C 3.3743 -0.3061 -0.7513 0
M  V30 23 N 3.8793 1.126 -2.974 0
M  V30 24 N 2.0744 2.4985 -2.6564 0
M  V30 25 N 4.4499 -0.6284 -1.4859 0
M  V30 26 C 4.6698 0.1117 -2.5828 0
M  V30 27 C 5.8365 -0.2438 -3.4498 0
M  V30 28 H -4.8283 -0.4989 3.9934 0
M  V30 29 H -3.4967 -3.1339 2.2734 0
M  V30 30 H -3.8944 -2.0991 0.8963 0
M  V30 31 H -1.1662 3.9901 3.5563 0
M  V30 32 H -3.4392 2.7727 1.0309 0
M  V30 33 H -1.1239 -3.2228 1.6072 0
M  V30 34 H -2.135 -3.7861 0.3 0
M  V30 35 H -2.7723 -2.2851 -1.5822 0
M  V30 36 H 1.5164 -0.7604 1.6593 0
M  V30 37 H 0.7965 -2.3297 1.6956 0
M  V30 38 H -0.0649 -0.9448 2.4198 0
M  V30 39 H -1.9972 -0.5078 -3.1017 0
M  V30 40 H -0.1203 0.9547 -2.4077 0
M  V30 41 H 1.4887 0.9913 0.8014 0
M  V30 42 H 0.8318 1.9561 -0.4748 0
M  V30 43 H 3.2368 -0.9413 0.1185 0
M  V30 44 H 1.9042 3.2647 -2.0163 0
M  V30 45 H 2.4408 2.821 -3.5536 0
M  V30 46 H 5.5275 -0.9772 -4.2001 0
M  V30 47 H 6.2208 0.6441 -3.9608 0
M  V30 48 H 6.6457 -0.6712 -2.8498 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 2 12 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 2 15 18
M  V30 18 1 15 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 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 17 18
M  V30 28 1 25 26
M  V30 29 1 5 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 11 33
M  V30 35 1 11 34
M  V30 36 1 14 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 19 41
M  V30 43 1 19 42
M  V30 44 1 22 43
M  V30 45 1 24 44
M  V30 46 1 24 45
M  V30 47 1 27 46
M  V30 48 1 27 47
M  V30 49 1 27 48
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>
DB04768

>  <SMILES>
CC1=NC=C(C[N+]2=CC=CC(CCO[P@](O)(=O)OP(O)(O)=O)=C2C)C(N)=N1

>  <SYNONYMS>


$$$$
DB04769
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 S 2.5582 1.4023 0.9072 0
M  V30 2 C 4.0727 1.341 1.7856 0
M  V30 3 C 1.9925 -0.0607 1.6235 0
M  V30 4 O 4.9563 2.1756 1.6927 0
M  V30 5 N 4.1012 0.2371 2.574 0
M  V30 6 C 3.0195 -0.5909 2.5593 0
M  V30 7 C 0.8348 -0.6996 1.4093 0
M  V30 8 O 2.9151 -1.6121 3.2188 0
M  V30 9 C -0.2313 -0.2699 0.4995 0
M  V30 10 C -0.5567 -1.0668 -0.6031 0
M  V30 11 C -0.9538 0.9011 0.7244 0
M  V30 12 C -1.5688 -0.7084 -1.4861 0
M  V30 13 C -1.9727 1.27 -0.157 0
M  V30 14 N -1.8433 -1.5042 -2.5388 0
M  V30 15 C -2.2931 0.4888 -1.2589 0
M  V30 16 C -2.8376 -1.0961 -3.3567 0
M  V30 17 N -3.2834 0.8786 -2.0856 0
M  V30 18 C -3.5418 0.0692 -3.1351 0
M  V30 19 H 4.9007 0.0392 3.1525 0
M  V30 20 H 0.6398 -1.641 1.9227 0
M  V30 21 H -0.0122 -1.9892 -0.7935 0
M  V30 22 H -0.7386 1.5368 1.5805 0
M  V30 23 H -2.5311 2.1865 0.0188 0
M  V30 24 H -3.0533 -1.7389 -4.2022 0
M  V30 25 H -4.3381 0.3876 -3.7978 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 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 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 5 6
M  V30 19 1 13 15
M  V30 20 1 17 18
M  V30 21 1 5 19
M  V30 22 1 7 20
M  V30 23 1 10 21
M  V30 24 1 11 22
M  V30 25 1 13 23
M  V30 26 1 16 24
M  V30 27 1 18 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04769

>  <SMILES>
O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2

>  <SYNONYMS>


$$$$
DB04770
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 1.1821 -2.5231 1.8919 0
M  V30 2 C 0.4549 -1.6798 1.0757 0
M  V30 3 C 2.5854 -2.4893 1.635 0
M  V30 4 N 0.8872 -1.4193 -0.1848 0
M  V30 5 C -0.7515 -1.1379 1.514 0
M  V30 6 C 3.2395 -1.28 2.2629 0
M  V30 7 C 0.1632 -0.6023 -0.9726 0
M  V30 8 N -1.4732 -1.2274 2.6867 0
M  V30 9 C -1.3974 -0.3204 0.6044 0
M  V30 10 C 3.7067 -0.2261 1.4658 0
M  V30 11 C 3.3589 -1.1829 3.6564 0
M  V30 12 N -0.9949 -0.0112 -0.6357 0
M  V30 13 N 0.6937 -0.4026 -2.2188 0
M  V30 14 C -2.5336 -0.4734 2.4898 0
M  V30 15 N -2.5317 0.0991 1.2448 0
M  V30 16 C 4.2968 0.8952 2.0507 0
M  V30 17 C 3.951 -0.0616 4.2394 0
M  V30 18 C 0.227 0.6325 -3.1254 0 CFG=1
M  V30 19 C -3.5452 0.9857 0.6926 0
M  V30 20 C 4.4219 0.9756 3.4365 0
M  V30 21 C 1.4516 1.2774 -3.8201 0
M  V30 22 C -0.6949 0.0314 -4.2003 0
M  V30 23 C -3.6786 2.2701 1.5107 0
M  V30 24 C -4.8913 0.2765 0.5464 0
M  V30 25 O 2.3089 1.9043 -2.8675 0
M  V30 26 C -2.0329 -0.4595 -3.6655 0
M  V30 27 H 2.8268 -2.5884 0.5691 0
M  V30 28 H 3.0137 -3.385 2.1024 0
M  V30 29 H 3.5978 -0.2669 0.3839 0
M  V30 30 H 2.979 -1.9792 4.2929 0
M  V30 31 H 1.6182 -0.7926 -2.3205 0
M  V30 32 H -3.3253 -0.3097 3.2098 0
M  V30 33 H 4.6496 1.7095 1.4238 0
M  V30 34 H 4.0363 0.0054 5.3206 0
M  V30 35 H -0.2911 1.4299 -2.5776 0
M  V30 36 H -3.2086 1.2682 -0.3123 0
M  V30 37 H 4.8771 1.8511 3.8911 0
M  V30 38 H 2.0377 0.5237 -4.358 0
M  V30 39 H 1.1262 2.0424 -4.5329 0
M  V30 40 H -0.899 0.7923 -4.9639 0
M  V30 41 H -0.1911 -0.8 -4.7089 0
M  V30 42 H -4.0479 2.0699 2.5224 0
M  V30 43 H -2.7112 2.776 1.6036 0
M  V30 44 H -4.3768 2.9635 1.03 0
M  V30 45 H -5.3056 -0.0099 1.5192 0
M  V30 46 H -5.6191 0.9269 0.0498 0
M  V30 47 H -4.7893 -0.6347 -0.053 0
M  V30 48 H 3.0547 2.2865 -3.3596 0
M  V30 49 H -2.5555 0.3336 -3.1219 0
M  V30 50 H -2.6731 -0.777 -4.495 0
M  V30 51 H -1.9084 -1.3188 -3.0005 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 5 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 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 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 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 12
M  V30 27 1 14 15
M  V30 28 1 17 20
M  V30 29 1 3 27
M  V30 30 1 3 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 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 19 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 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 26 49
M  V30 52 1 26 50
M  V30 53 1 26 51
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>
DB04770

>  <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(OCC2=CC=CC=C2)=N1

>  <SYNONYMS>


$$$$
DB04771
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1416 3.6135 -9.0528 0
M  V30 2 N -3.3983 4.444 -8.1697 0 CHG=1
M  V30 3 O -4.0942 5.4556 -8.3358 0 CHG=-1
M  V30 4 C -2.84 4.211 -6.8311 0
M  V30 5 C -3.0944 5.1275 -5.803 0
M  V30 6 C -2.0505 3.0767 -6.5946 0
M  V30 7 C -2.5585 4.9005 -4.5317 0
M  V30 8 C -1.5181 2.8557 -5.3189 0
M  V30 9 C -1.7797 3.7609 -4.2798 0
M  V30 10 C -1.2306 3.5771 -2.9073 0
M  V30 11 O -1.0345 4.551 -2.1898 0
M  V30 12 N -0.9887 2.2864 -2.5082 0
M  V30 13 C -0.3815 1.9562 -1.2223 0 CFG=2
M  V30 14 C 0.6087 0.8037 -1.497 0
M  V30 15 C -1.4339 1.4733 -0.2107 0
M  V30 16 O 0.4026 0.0039 -2.4148 0
M  V30 17 N 1.6828 0.6621 -0.6443 0
M  V30 18 C -2.3839 2.567 0.3149 0
M  V30 19 C 2.7023 -0.3729 -0.8766 0 CFG=2
M  V30 20 C 2.1049 1.5998 0.3862 0
M  V30 21 C -1.6517 3.6084 1.1631 0
M  V30 22 C -3.4993 1.9258 1.1461 0
M  V30 23 C 2.3177 -1.7796 -0.3662 0
M  V30 24 C 3.9239 0.1437 -0.1111 0
M  V30 25 C 3.3097 0.9398 1.036 0
M  V30 26 O 3.0239 -2.7623 -0.5826 0
M  V30 27 N 1.1957 -1.8248 0.4322 0
M  V30 28 C 0.7108 -3.0484 1.0317 0
M  V30 29 C 1.4365 -3.3542 2.3387 0
M  V30 30 C 0.8526 -4.5913 3.0179 0
M  V30 31 C 1.6009 -4.9274 4.3064 0
M  V30 32 N 0.9431 -6.073 4.9259 0
M  V30 33 C 1.4535 -6.559 5.9958 0
M  V30 34 N 2.5468 -6.1589 6.6686 0
M  V30 35 N 0.8647 -7.6136 6.5817 0
M  V30 36 H -3.6984 6.0171 -5.9716 0
M  V30 37 H -1.8341 2.3641 -7.3889 0
M  V30 38 H -2.7508 5.6157 -3.7325 0
M  V30 39 H -0.8807 1.9883 -5.1653 0
M  V30 40 H -1.1775 1.4984 -3.1177 0
M  V30 41 H 0.1672 2.8264 -0.8558 0
M  V30 42 H -0.9353 0.9989 0.6444 0
M  V30 43 H -2.0322 0.68 -0.6806 0
M  V30 44 H -2.8573 3.0768 -0.532 0
M  V30 45 H 2.9041 -0.4604 -1.9502 0
M  V30 46 H 1.2959 1.7941 1.095 0
M  V30 47 H 2.3835 2.5391 -0.1038 0
M  V30 48 H -0.9122 4.1598 0.5764 0
M  V30 49 H -1.1337 3.1394 2.0066 0
M  V30 50 H -2.3567 4.3429 1.5677 0
M  V30 51 H -4.0669 1.2063 0.5466 0
M  V30 52 H -3.0942 1.398 2.0163 0
M  V30 53 H -4.2018 2.6848 1.5066 0
M  V30 54 H 4.5035 0.8195 -0.7521 0
M  V30 55 H 4.5927 -0.6447 0.2464 0
M  V30 56 H 2.9851 0.2588 1.8317 0
M  V30 57 H 4.0029 1.6656 1.47 0
M  V30 58 H 0.6609 -0.9737 0.5385 0
M  V30 59 H 0.8389 -3.8703 0.3187 0
M  V30 60 H -0.3613 -2.9132 1.2091 0
M  V30 61 H 1.36 -2.4917 3.0129 0
M  V30 62 H 2.5053 -3.5052 2.1438 0
M  V30 63 H -0.2085 -4.4232 3.2414 0
M  V30 64 H 0.8978 -5.4489 2.3351 0
M  V30 65 H 1.5756 -4.064 4.9821 0
M  V30 66 H 2.6459 -5.1595 4.0682 0
M  V30 67 H 3.0917 -5.3758 6.3419 0
M  V30 68 H 2.7807 -6.5462 7.5679 0
M  V30 69 H 1.3062 -8.1647 7.2968 0
M  V30 70 H 0.0417 -7.9834 6.1252 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 2 10 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 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 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 20 25
M  V30 25 2 23 26
M  V30 26 1 23 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 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 8 9
M  V30 36 1 24 25
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 12 40
M  V30 42 1 13 41
M  V30 43 1 15 42
M  V30 44 1 15 43
M  V30 45 1 18 44
M  V30 46 1 19 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 52 1 22 51
M  V30 53 1 22 52
M  V30 54 1 22 53
M  V30 55 1 24 54
M  V30 56 1 24 55
M  V30 57 1 25 56
M  V30 58 1 25 57
M  V30 59 1 27 58
M  V30 60 1 28 59
M  V30 61 1 28 60
M  V30 62 1 29 61
M  V30 63 1 29 62
M  V30 64 1 30 63
M  V30 65 1 30 64
M  V30 66 1 31 65
M  V30 67 1 31 66
M  V30 68 1 34 67
M  V30 69 1 34 68
M  V30 70 1 35 69
M  V30 71 1 35 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04771

>  <SMILES>
CC(C)C[C@H](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

>  <SYNONYMS>


$$$$
DB04772
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.8461 1.4223 2.2131 0
M  V30 2 O -3.4965 2.6453 1.7935 0
M  V30 3 O -3.5528 0.3954 2.9503 0
M  V30 4 N -2.3148 0.7053 0.7853 0
M  V30 5 C -1.3166 1.8354 3.0755 0
M  V30 6 C -1.7063 -0.6463 0.8461 0 CFG=2
M  V30 7 C -1.6502 2.5616 4.3537 0
M  V30 8 C -0.1845 -0.4908 1.0055 0
M  V30 9 C -2.0022 -1.374 -0.4759 0
M  V30 10 C -1.7123 3.9623 4.3805 0
M  V30 11 C -1.9132 1.8486 5.5327 0
M  V30 12 O 0.353 0.5963 0.7724 0
M  V30 13 N 0.5572 -1.5865 1.3906 0
M  V30 14 C -3.4967 -1.6517 -0.7388 0
M  V30 15 C -2.0226 4.6347 5.5635 0
M  V30 16 C -2.2234 2.5239 6.7141 0
M  V30 17 C 2.0142 -1.4673 1.5884 0 CFG=2
M  V30 18 C 0.0636 -2.8606 1.8935 0
M  V30 19 C -4.1085 -2.5812 0.3102 0
M  V30 20 C -3.6694 -2.2636 -2.1319 0
M  V30 21 C -2.2761 3.9161 6.7298 0
M  V30 22 C 2.8261 -1.2886 0.2902 0
M  V30 23 C 2.4158 -2.7919 2.2498 0
M  V30 24 C 1.1281 -3.2945 2.8859 0
M  V30 25 O 3.9951 -0.9101 0.3057 0
M  V30 26 N 2.1938 -1.7327 -0.8523 0
M  V30 27 C 2.8113 -1.6685 -2.1591 0
M  V30 28 C 2.6271 -0.2913 -2.7898 0
M  V30 29 C 3.1915 -0.2524 -4.2082 0
M  V30 30 C 3.0363 1.1331 -4.8321 0
M  V30 31 N 3.5399 1.0726 -6.2004 0
M  V30 32 C 3.5387 2.1514 -6.8919 0
M  V30 33 N 3.1269 3.382 -6.5385 0
M  V30 34 N 3.9971 2.1215 -8.1532 0
M  V30 35 H -1.7985 1.364 0.194 0
M  V30 36 H -0.7122 2.4643 2.4155 0
M  V30 37 H -0.7798 0.9096 3.2972 0
M  V30 38 H -2.1108 -1.2039 1.6908 0
M  V30 39 H -1.6023 -0.7756 -1.3069 0
M  V30 40 H -1.4547 -2.3242 -0.5067 0
M  V30 41 H -1.5308 4.5419 3.4772 0
M  V30 42 H -1.8912 0.7607 5.5391 0
M  V30 43 H -4.0495 -0.7045 -0.7234 0
M  V30 44 H -2.074 5.7206 5.5726 0
M  V30 45 H -2.4321 1.9632 7.6216 0
M  V30 46 H 2.2017 -0.6089 2.2439 0
M  V30 47 H -0.9197 -2.7797 2.3588 0
M  V30 48 H 0.0079 -3.5528 1.0468 0
M  V30 49 H -4.1251 -2.1127 1.2985 0
M  V30 50 H -3.5472 -3.5187 0.3858 0
M  V30 51 H -5.1446 -2.8278 0.0535 0
M  V30 52 H -3.2727 -1.5944 -2.9027 0
M  V30 53 H -3.1466 -3.2227 -2.2128 0
M  V30 54 H -4.7282 -2.4349 -2.3534 0
M  V30 55 H -2.5232 4.4411 7.6488 0
M  V30 56 H 2.7698 -3.5197 1.5089 0
M  V30 57 H 3.2154 -2.6565 2.9849 0
M  V30 58 H 0.9721 -2.7924 3.8485 0
M  V30 59 H 1.1303 -4.3742 3.0578 0
M  V30 60 H 1.2326 -2.0348 -0.776 0
M  V30 61 H 2.3372 -2.4409 -2.7736 0
M  V30 62 H 3.8759 -1.9096 -2.0656 0
M  V30 63 H 3.12 0.4688 -2.1711 0
M  V30 64 H 1.5601 -0.0353 -2.8092 0
M  V30 65 H 4.2526 -0.5314 -4.196 0
M  V30 66 H 2.678 -0.9961 -4.8306 0
M  V30 67 H 3.6032 1.8625 -4.2409 0
M  V30 68 H 1.978 1.4205 -4.8283 0
M  V30 69 H 2.7669 3.5546 -5.612 0
M  V30 70 H 3.3061 4.1825 -7.122 0
M  V30 71 H 3.8729 2.8758 -8.8055 0
M  V30 72 H 4.32 1.2278 -8.4984 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 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 2 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 2 15 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 22 25
M  V30 25 1 22 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 32 33
M  V30 33 1 32 34
M  V30 34 1 16 21
M  V30 35 1 23 24
M  V30 36 1 4 35
M  V30 37 1 5 36
M  V30 38 1 5 37
M  V30 39 1 6 38
M  V30 40 1 9 39
M  V30 41 1 9 40
M  V30 42 1 10 41
M  V30 43 1 11 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 18 48
M  V30 50 1 19 49
M  V30 51 1 19 50
M  V30 52 1 19 51
M  V30 53 1 20 52
M  V30 54 1 20 53
M  V30 55 1 20 54
M  V30 56 1 21 55
M  V30 57 1 23 56
M  V30 58 1 23 57
M  V30 59 1 24 58
M  V30 60 1 24 59
M  V30 61 1 26 60
M  V30 62 1 27 61
M  V30 63 1 27 62
M  V30 64 1 28 63
M  V30 65 1 28 64
M  V30 66 1 29 65
M  V30 67 1 29 66
M  V30 68 1 30 67
M  V30 69 1 30 68
M  V30 70 1 33 69
M  V30 71 1 33 70
M  V30 72 1 34 71
M  V30 73 1 34 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04772

>  <SMILES>
CC(C)C[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

>  <SYNONYMS>


$$$$
DB04773
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6239 0.3899 2.185 0
M  V30 2 C 0.3745 0.8932 1.6907 0
M  V30 3 O 1.6577 0.5539 1.9967 0
M  V30 4 C 0.3579 1.9731 0.6402 0
M  V30 5 C 1.8292 -0.5121 2.9541 0 CFG=1
M  V30 6 C 0.1219 1.424 -0.7645 0 CFG=2
M  V30 7 C 3.1859 -1.1576 2.6908 0
M  V30 8 C 1.7898 0.0828 4.3589 0
M  V30 9 O -1.2083 0.8721 -0.8207 0
M  V30 10 C 1.1371 0.3607 -1.1733 0
M  V30 11 C 3.1436 -1.9536 1.4147 0
M  V30 12 C -1.8179 0.8609 -2.0369 0
M  V30 13 O 3.6602 -1.5984 0.3644 0
M  V30 14 O 2.4534 -3.1125 1.5992 0
M  V30 15 O -1.3315 1.2856 -3.0767 0
M  V30 16 C -3.173 0.2089 -1.9264 0
M  V30 17 C 2.3508 -3.9201 0.4254 0
M  V30 18 C -4.126 0.63 -3.0443 0 CFG=2
M  V30 19 O -3.6295 0.2244 -4.3174 0
M  V30 20 C -4.4334 2.1224 -3.064 0
M  V30 21 H 1.2999 2.5324 0.6836 0
M  V30 22 H -0.4365 2.6762 0.9181 0
M  V30 23 H 1.0314 -1.2569 2.8424 0
M  V30 24 H 0.1929 2.274 -1.4553 0
M  V30 25 H 3.9716 -0.4 2.5852 0
M  V30 26 H 3.4853 -1.8295 3.5032 0
M  V30 27 H 1.9472 -0.6873 5.1201 0
M  V30 28 H 0.8258 0.5648 4.5519 0
M  V30 29 H 2.5563 0.8567 4.4775 0
M  V30 30 H 2.1624 0.7204 -1.0454 0
M  V30 31 H 1.0019 0.0837 -2.224 0
M  V30 32 H 1.0047 -0.5603 -0.5963 0
M  V30 33 H -3.6162 0.4688 -0.9584 0
M  V30 34 H -3.0086 -0.8737 -1.9626 0
M  V30 35 H 1.7751 -4.8143 0.679 0
M  V30 36 H 1.8216 -3.38 -0.3659 0
M  V30 37 H 3.3439 -4.2312 0.0869 0
M  V30 38 H -5.0704 0.0931 -2.8987 0
M  V30 39 H -2.7745 0.6816 -4.4568 0
M  V30 40 H -3.5492 2.718 -3.3112 0
M  V30 41 H -4.8269 2.4592 -2.1002 0
M  V30 42 H -5.1768 2.3422 -3.8381 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 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 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 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 4 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 7 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 8 29
M  V30 29 1 10 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 16 33
M  V30 33 1 16 34
M  V30 34 1 17 35
M  V30 35 1 17 36
M  V30 36 1 17 37
M  V30 37 1 18 38
M  V30 38 1 19 39
M  V30 39 1 20 40
M  V30 40 1 20 41
M  V30 41 1 20 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 6 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04773

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

>  <SYNONYMS>


$$$$
DB04776
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 O 5.0355 -0.157 0.7855 0
M  V30 2 C 4.5175 0.9524 1.5171 0
M  V30 3 C 3.0047 0.7757 1.7949 0 CFG=2
M  V30 4 N 2.2882 0.7919 0.5317 0
M  V30 5 C 2.5239 1.9277 2.6949 0
M  V30 6 C 1.2422 -0.0429 0.2445 0
M  V30 7 C 1.0969 1.7628 3.1997 0
M  V30 8 N 0.8267 0.0042 -1.0357 0
M  V30 9 N 0.7087 -0.8021 1.2095 0
M  V30 10 C -0.2224 -0.7567 -1.479 0
M  V30 11 C -0.3115 -1.5475 0.7698 0
M  V30 12 N -0.6065 -0.6639 -2.8105 0
M  V30 13 C -0.8319 -1.5929 -0.5122 0
M  V30 14 N -1.0646 -2.4262 1.5005 0
M  V30 15 C -0.0251 0.3608 -3.665 0
M  V30 16 C -1.7341 -1.437 -3.2961 0
M  V30 17 N -1.8904 -2.4878 -0.5625 0
M  V30 18 C -1.9993 -2.9644 0.658 0
M  V30 19 C -0.8968 -2.7214 2.916 0
M  V30 20 C -0.9148 1.5841 -3.7584 0
M  V30 21 C -0.5645 -4.1951 3.1502 0
M  V30 22 C -2.1187 -2.2905 3.7274 0
M  V30 23 C -1.7071 1.8101 -4.8943 0
M  V30 24 C -0.9689 2.5081 -2.7044 0
M  V30 25 C -2.528 2.9369 -4.9751 0
M  V30 26 C -1.7904 3.6336 -2.7859 0
M  V30 27 C -2.5686 3.8483 -3.9215 0
M  V30 28 H 5.967 0.0364 0.5881 0
M  V30 29 H 4.7046 1.8619 0.9349 0
M  V30 30 H 5.074 1.0186 2.458 0
M  V30 31 H 2.8793 -0.1868 2.3067 0
M  V30 32 H 2.6909 1.2158 -0.29 0
M  V30 33 H 3.1821 1.9987 3.5699 0
M  V30 34 H 2.6021 2.8834 2.1613 0
M  V30 35 H 0.9682 0.8041 3.7119 0
M  V30 36 H 0.8576 2.5597 3.9114 0
M  V30 37 H 0.3721 1.8246 2.3828 0
M  V30 38 H 0.9822 0.6648 -3.3536 0
M  V30 39 H 0.1201 -0.0559 -4.6707 0
M  V30 40 H -2.6641 -1.1309 -2.8047 0
M  V30 41 H -1.8761 -1.2973 -4.3737 0
M  V30 42 H -1.5732 -2.5099 -3.1458 0
M  V30 43 H -2.7312 -3.6935 0.9813 0
M  V30 44 H -0.0414 -2.1309 3.2669 0
M  V30 45 H -1.3928 -4.849 2.8564 0
M  V30 46 H 0.3166 -4.4934 2.5715 0
M  V30 47 H -0.3511 -4.3794 4.2085 0
M  V30 48 H -3.0107 -2.8632 3.451 0
M  V30 49 H -1.9433 -2.4378 4.7983 0
M  V30 50 H -2.3409 -1.2298 3.5649 0
M  V30 51 H -1.6909 1.1062 -5.7228 0
M  V30 52 H -0.3715 2.346 -1.8093 0
M  V30 53 H -3.1381 3.1017 -5.859 0
M  V30 54 H -1.8247 4.3383 -1.9595 0
M  V30 55 H -3.2097 4.7234 -3.9831 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 4 6
M  V30 6 1 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 10 12
M  V30 12 2 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 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 11 13
M  V30 28 2 17 18
M  V30 29 1 26 27
M  V30 30 1 1 28
M  V30 31 1 2 29
M  V30 32 1 2 30
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 7 35
M  V30 38 1 7 36
M  V30 39 1 7 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 16 42
M  V30 45 1 18 43
M  V30 46 1 19 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 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 26 54
M  V30 57 1 27 55
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>
DB04776

>  <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1

>  <SYNONYMS>
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol; Aftin-4

$$$$
DB04777
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.0742 -2.8313 -0.4041 0
M  V30 2 N 3.0097 -1.7864 0.2593 0 CHG=1
M  V30 3 O 3.8975 -1.3847 1.0255 0 CHG=-1
M  V30 4 C 1.7977 -0.9684 0.131 0
M  V30 5 C 1.6782 0.2174 0.8615 0
M  V30 6 C 0.7728 -1.3731 -0.7279 0
M  V30 7 C 0.5193 0.9916 0.7321 0
M  V30 8 C -0.3779 -0.5851 -0.8433 0
M  V30 9 C -0.5474 0.5976 -0.0975 0
M  V30 10 C -1.7506 1.4957 -0.2714 0 CFG=1
M  V30 11 O -2.7837 1.0965 -1.1888 0
M  V30 12 C -3.106 1.0318 0.2058 0
M  V30 13 H 2.4708 0.5566 1.5256 0
M  V30 14 H 0.851 -2.2843 -1.3172 0
M  V30 15 H 0.4443 1.9202 1.2971 0
M  V30 16 H -1.1626 -0.9006 -1.5308 0
M  V30 17 H -1.5652 2.5649 -0.2042 0
M  V30 18 H -3.794 1.7723 0.594 0
M  V30 19 H -3.2016 0.0498 0.652 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 8 9
M  V30 13 1 11 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 17 1 8 16
M  V30 18 1 10 17
M  V30 19 1 12 18
M  V30 20 1 12 19
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>
DB04777

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@@H]1CO1

>  <SYNONYMS>
(2R)-2-(4-nitrophenyl)oxirane

$$$$
DB04778
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 1.248 -0.9359 5.0777 0
M  V30 2 C 0.042 -1.5503 4.6686 0
M  V30 3 O 0.3378 -2.9047 4.3832 0
M  V30 4 C -0.502 -0.862 3.3972 0
M  V30 5 N 0.5666 -0.8341 2.3752 0
M  V30 6 C 0.1224 -0.4629 1.0376 0 CFG=1
M  V30 7 N -0.8549 -1.3588 0.4721 0
M  V30 8 N -0.212 0.947 1.0599 0
M  V30 9 C -1.2773 -1.3888 -0.8418 0
M  V30 10 C 0.8711 1.8624 1.4255 0 CFG=1
M  V30 11 C -2.2566 -2.3206 -1.2146 0
M  V30 12 C -0.8283 -0.507 -1.8267 0
M  V30 13 C 1.9358 1.9746 0.3456 0
M  V30 14 C 0.2639 3.2417 1.7267 0
M  V30 15 C -2.749 -2.3886 -2.524 0
M  V30 16 C -1.3126 -0.5673 -3.1396 0
M  V30 17 C 1.6373 2.4694 -0.934 0
M  V30 18 C 3.2516 1.5656 0.6147 0
M  V30 19 C -2.2767 -1.5124 -3.5046 0
M  V30 20 C 2.6268 2.558 -1.9145 0
M  V30 21 C 4.2411 1.6557 -0.3664 0
M  V30 22 C -2.7918 -1.5775 -4.9181 0
M  V30 23 C 3.9286 2.1526 -1.6298 0
M  V30 24 N -3.5276 -0.3706 -5.2761 0
M  V30 25 H 1.6495 -0.6255 4.2417 0
M  V30 26 H -0.6903 -1.5011 5.4803 0
M  V30 27 H 0.6323 -3.268 5.2363 0
M  V30 28 H -0.7904 0.163 3.6523 0
M  V30 29 H -1.3819 -1.4123 3.0497 0
M  V30 30 H 0.9284 -1.7874 2.2939 0
M  V30 31 H 1.014 -0.5813 0.4101 0
M  V30 32 H -1.0966 -2.1525 1.0433 0
M  V30 33 H -1.0108 1.0595 1.6671 0
M  V30 34 H 1.3438 1.5452 2.3635 0
M  V30 35 H -2.654 -3.0131 -0.4766 0
M  V30 36 H -0.0853 0.2489 -1.5958 0
M  V30 37 H -0.2938 3.6471 0.8748 0
M  V30 38 H 1.0467 3.9644 1.9846 0
M  V30 39 H -0.426 3.1845 2.5768 0
M  V30 40 H -3.5056 -3.1312 -2.7645 0
M  V30 41 H -0.9382 0.1395 -3.8773 0
M  V30 42 H 0.6215 2.7753 -1.1769 0
M  V30 43 H 3.5137 1.1688 1.5929 0
M  V30 44 H 2.3782 2.9388 -2.9016 0
M  V30 45 H 5.2555 1.3349 -0.1449 0
M  V30 46 H -1.9479 -1.7136 -5.6038 0
M  V30 47 H -3.4468 -2.4473 -5.0442 0
M  V30 48 H 4.6981 2.2198 -2.394 0
M  V30 49 H -4.272 -0.228 -4.5948 0
M  V30 50 H -3.9798 -0.5097 -6.1767 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 5 6
M  V30 6 1 6 7
M  V30 7 1 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 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 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 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 16 19
M  V30 25 1 21 23
M  V30 26 1 1 25
M  V30 27 1 2 26
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 6 31
M  V30 33 1 7 32
M  V30 34 1 8 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 17 42
M  V30 44 1 18 43
M  V30 45 1 20 44
M  V30 46 1 21 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 51 1 24 50
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>
DB04778

>  <SMILES>
C[C@@H](N[C@@H](NCC(O)O)NC1=CC=C(CN)C=C1)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04779
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 S -0.658 3.0461 2.0574 0
M  V30 2 O -0.6428 3.0908 3.5029 0
M  V30 3 O -1.4261 3.9915 1.2749 0
M  V30 4 O -1.0728 1.5281 1.5814 0
M  V30 5 O 0.8733 3.1408 1.5474 0
M  V30 6 N -0.3393 1.0615 0.4541 0
M  V30 7 C -0.7092 -0.1332 0.0957 0
M  V30 8 S -1.9634 -1.0749 0.8915 0
M  V30 9 C -0.0326 -0.8064 -1.0841 0
M  V30 10 C -3.3444 -0.7489 -0.2444 0
M  V30 11 C 1.4362 -1.0487 -0.8319 0
M  V30 12 C -3.8926 0.6585 -0.0888 0
M  V30 13 C 2.4036 -0.1876 -1.3686 0
M  V30 14 C 1.8488 -2.1218 -0.0297 0
M  V30 15 C 3.7585 -0.4002 -1.111 0
M  V30 16 C 3.2045 -2.3313 0.2258 0
M  V30 17 C 4.1583 -1.4712 -0.3144 0
M  V30 18 H 0.9773 2.4077 0.8984 0
M  V30 19 H -0.5157 -1.757 -1.3382 0
M  V30 20 H -0.1614 -0.1556 -1.9582 0
M  V30 21 H -3.0284 -0.9249 -1.2774 0
M  V30 22 H -4.1354 -1.471 -0.018 0
M  V30 23 H -4.7687 0.7878 -0.7331 0
M  V30 24 H -3.159 1.4154 -0.3828 0
M  V30 25 H -4.2074 0.8572 0.9411 0
M  V30 26 H 2.1116 0.6556 -1.9908 0
M  V30 27 H 1.119 -2.8024 0.4046 0
M  V30 28 H 4.504 0.2703 -1.5312 0
M  V30 29 H 3.5173 -3.1654 0.8491 0
M  V30 30 H 5.214 -1.6353 -0.1135 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 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 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 16 17
M  V30 18 1 5 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 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 15 28
M  V30 29 1 16 29
M  V30 30 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04779

>  <SMILES>
CCS\C(CC1=CC=CC=C1)=N/OS(O)(=O)=O

>  <SYNONYMS>


$$$$
DB04781
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 O -2.6014 -1.3 -1.5295 0
M  V30 2 C -2.3086 -0.7018 -0.508 0
M  V30 3 O -3.1029 -0.7651 0.5773 0
M  V30 4 C -1.1026 0.1694 -0.3005 0
M  V30 5 C -0.112 -0.4794 0.6601 0
M  V30 6 C 1.0826 0.4192 0.9977 0
M  V30 7 C 1.9561 0.7875 -0.196 0
M  V30 8 O 2.4168 -0.3904 -0.8388 0
M  V30 9 H -3.8324 -1.3582 0.3003 0
M  V30 10 H -1.4386 1.1455 0.0671 0
M  V30 11 H -0.6442 0.3365 -1.2812 0
M  V30 12 H 0.2372 -1.4315 0.2421 0
M  V30 13 H -0.6224 -0.7333 1.5979 0
M  V30 14 H 1.7005 -0.1169 1.7289 0
M  V30 15 H 0.7303 1.3358 1.4852 0
M  V30 16 H 1.4062 1.395 -0.9209 0
M  V30 17 H 2.8254 1.3607 0.1419 0
M  V30 18 H 2.9798 -0.112 -1.5815 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 3 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 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 END CTAB
M  END
>  <DATABASE_ID>
DB04781

>  <SMILES>
OCCCCC(O)=O

>  <SYNONYMS>
4-oxy-butan-carbonsäure; 5-hydroxy-pentansäure; 5-hydroxypentanoic acid; delta-hydroxypentanoic acid; delta-hydroxyvaleric acid

$$$$
DB04782
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.9655 -1.3744 -0.7274 0
M  V30 2 N 2.995 -1.8278 -0.1036 0 CHG=1
M  V30 3 O 2.973 -2.9344 0.4538 0 CHG=-1
M  V30 4 C 1.7879 -0.9967 -0.0216 0
M  V30 5 C 1.7643 0.2583 -0.6368 0
M  V30 6 C 0.671 -1.4589 0.6793 0
M  V30 7 C 0.6092 1.0444 -0.5526 0
M  V30 8 C -0.4742 -0.6578 0.7519 0
M  V30 9 C -0.5459 0.5968 0.116 0
M  V30 10 C -1.748 1.5028 0.2522 0 CFG=2
M  V30 11 O -2.8792 1.0404 1.0105 0
M  V30 12 C -3.0508 1.1222 -0.4096 0
M  V30 13 H 2.6282 0.6418 -1.1758 0
M  V30 14 H 0.6726 -2.4257 1.1784 0
M  V30 15 H 0.6084 2.0259 -1.0254 0
M  V30 16 H -1.3326 -1.0204 1.3176 0
M  V30 17 H -1.5414 2.5685 0.3134 0
M  V30 18 H -3.6826 1.9144 -0.7912 0
M  V30 19 H -3.1118 0.1919 -0.9603 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 8 9
M  V30 13 1 11 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 17 1 8 16
M  V30 18 1 10 17
M  V30 19 1 12 18
M  V30 20 1 12 19
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>
DB04782

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@H]1CO1

>  <SYNONYMS>
(2S)-2-(4-nitrophenyl)oxirane

$$$$
DB04784
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.179 1.1668 0.6999 0
M  V30 2 C 1.036 0.4635 1.1839 0 CFG=1
M  V30 3 C 0.0122 0.3096 0.0814 0
M  V30 4 C 1.4761 -0.8905 1.727 0
M  V30 5 C 0.3965 0.1318 -1.256 0
M  V30 6 C -1.3568 0.3051 0.392 0
M  V30 7 C -0.5614 -0.0353 -2.2577 0
M  V30 8 C -2.3145 0.1373 -0.6105 0
M  V30 9 C -1.9164 -0.0322 -1.9347 0
M  V30 10 H 2.7718 1.3016 1.4572 0
M  V30 11 H 0.6097 1.0696 1.992 0
M  V30 12 H 2.2114 -0.7604 2.5284 0
M  V30 13 H 1.9629 -1.49 0.9493 0
M  V30 14 H 0.6294 -1.4612 2.1218 0
M  V30 15 H 1.4517 0.1297 -1.5218 0
M  V30 16 H -1.6871 0.4332 1.4202 0
M  V30 17 H -0.2473 -0.1659 -3.2897 0
M  V30 18 H -3.3714 0.1393 -0.3577 0
M  V30 19 H -2.6614 -0.1611 -2.715 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 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 8 9
M  V30 10 1 1 10
M  V30 11 1 2 11
M  V30 12 1 4 12
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 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
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>
DB04784

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

>  <SYNONYMS>
(1R)-1-phenylethanol; (R)-alpha-methylbenzenemethanol; (R)-alpha-methylbenzyl alcohol; (R)-α-methylbenzenemethanol; (R)-α-methylbenzyl alcohol

$$$$
DB04785
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 91 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2395 0.4791 3.0377 0
M  V30 2 C 1.2327 -0.179 2.7917 0
M  V30 3 N 2.0708 -0.7893 3.7173 0
M  V30 4 C 1.8555 -0.3985 1.4756 0
M  V30 5 C 2.0241 -0.3426 5.1001 0 CFG=1
M  V30 6 C 3.1958 -1.5818 3.1737 0 CFG=2
M  V30 7 C 3.1044 -1.1549 1.7114 0
M  V30 8 C 1.4494 -0.0279 0.2491 0
M  V30 9 O 2.7355 -1.266 5.9067 0
M  V30 10 C 2.6266 1.0617 5.25 0
M  V30 11 C 2.9975 -3.1156 3.165 0 CFG=1
M  V30 12 O 3.8738 -1.4573 0.8073 0
M  V30 13 O 2.1865 -0.3279 -0.8903 0
M  V30 14 C 0.2243 0.7068 -0.034 0
M  V30 15 C 2.6768 -0.9485 7.3055 0 CFG=2
M  V30 16 C 2.6222 1.4981 6.7134 0
M  V30 17 C 4.3368 -3.7808 2.8605 0
M  V30 18 C 2.4544 -3.7328 4.4513 0
M  V30 19 C -0.1946 1.0671 -1.261 0
M  V30 20 C 3.2815 0.4415 7.5961 0 CFG=2
M  V30 21 C 3.4078 -2.058 8.0522 0
M  V30 22 O 5.4176 -3.2582 3.1104 0
M  V30 23 N 4.2231 -5.0397 2.31 0
M  V30 24 C -1.4189 1.8047 -1.5856 0
M  V30 25 O 4.6859 0.4398 7.3368 0
M  V30 26 C 5.395 -5.8036 1.9664 0
M  V30 27 C -1.6981 2.0335 -2.8864 0
M  V30 28 C -2.2808 2.2709 -0.4402 0
M  V30 29 C -2.8978 2.7381 -3.49 0 CFG=2
M  V30 30 C -3.6014 1.886 -4.5893 0 CFG=1
M  V30 31 C -2.4412 4.0893 -4.0552 0
M  V30 32 O -2.7068 1.7454 -5.7029 0
M  V30 33 C -4.0948 0.5034 -4.1022 0 CFG=2
M  V30 34 C -3.196 0.9083 -6.7637 0 CFG=1
M  V30 35 C -4.5967 -0.3134 -5.3041 0 CFG=2
M  V30 36 C -5.1423 0.5967 -2.9933 0
M  V30 37 O -3.5395 -0.3929 -6.2632 0
M  V30 38 C -4.4116 1.5426 -7.4802 0 CFG=1
M  V30 39 C -2.0123 0.6873 -7.7075 0
M  V30 40 C -5.8381 0.2215 -5.9757 0
M  V30 41 O -4.2053 1.9158 -8.8578 0
M  V30 42 C -5.7316 1.0706 -7.0096 0
M  V30 43 C -4.3113 2.9936 -7.9263 0
M  V30 44 H 0.9699 -0.326 5.4063 0
M  V30 45 H 4.1329 -1.2167 3.604 0
M  V30 46 H 3.6604 1.0613 4.8814 0
M  V30 47 H 2.0756 1.7931 4.6484 0
M  V30 48 H 2.2968 -3.3878 2.3626 0
M  V30 49 H 3.0153 -0.7866 -0.6302 0
M  V30 50 H -0.3848 0.9729 0.8241 0
M  V30 51 H 1.6234 -0.9594 7.6137 0
M  V30 52 H 1.5868 1.6534 7.04 0
M  V30 53 H 3.1452 2.4571 6.803 0
M  V30 54 H 3.1686 -3.6368 5.2749 0
M  V30 55 H 1.4988 -3.2866 4.7413 0
M  V30 56 H 2.2764 -4.8064 4.3196 0
M  V30 57 H 0.4232 0.7877 -2.1151 0
M  V30 58 H 3.1452 0.6929 8.6538 0
M  V30 59 H 2.9163 -3.0206 7.8731 0
M  V30 60 H 3.4201 -1.871 9.1301 0
M  V30 61 H 4.4385 -2.167 7.6981 0
M  V30 62 H 3.3111 -5.4342 2.122 0
M  V30 63 H 5.0339 1.3222 7.5503 0
M  V30 64 H 6.0073 -5.9498 2.8603 0
M  V30 65 H 5.9722 -5.2589 1.2145 0
M  V30 66 H 5.0796 -6.7702 1.5675 0
M  V30 67 H -0.9961 1.6701 -3.6403 0
M  V30 68 H -3.1236 2.8912 -0.7511 0
M  V30 69 H -1.6969 2.8813 0.258 0
M  V30 70 H -2.6945 1.4135 0.1017 0
M  V30 71 H -3.6474 2.9529 -2.724 0
M  V30 72 H -4.4608 2.4797 -4.9265 0
M  V30 73 H -1.6637 3.9751 -4.8186 0
M  V30 74 H -3.2835 4.6231 -4.5086 0
M  V30 75 H -2.0354 4.7253 -3.2603 0
M  V30 76 H -3.2279 -0.0456 -3.7103 0
M  V30 77 H -4.8011 -1.343 -4.9881 0
M  V30 78 H -5.5395 -0.3947 -2.751 0
M  V30 79 H -5.9813 1.238 -3.2823 0
M  V30 80 H -4.7107 1.0042 -2.0744 0
M  V30 81 H -2.2831 0.0315 -8.5419 0
M  V30 82 H -1.6296 1.6327 -8.1065 0
M  V30 83 H -1.1836 0.2062 -7.1743 0
M  V30 84 H -6.8083 -0.1069 -5.6183 0
M  V30 85 H -6.6217 1.4308 -7.5169 0
M  V30 86 H -3.41 3.548 -7.693 0
M  V30 87 H -5.2065 3.6012 -7.9655 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 5 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 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 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 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 38 43
M  V30 43 1 6 7
M  V30 44 1 16 20
M  V30 45 1 35 37
M  V30 46 2 40 42
M  V30 47 1 41 43
M  V30 48 1 5 44
M  V30 49 1 6 45
M  V30 50 1 10 46
M  V30 51 1 10 47
M  V30 52 1 11 48
M  V30 53 1 13 49
M  V30 54 1 14 50
M  V30 55 1 15 51
M  V30 56 1 16 52
M  V30 57 1 16 53
M  V30 58 1 18 54
M  V30 59 1 18 55
M  V30 60 1 18 56
M  V30 61 1 19 57
M  V30 62 1 20 58
M  V30 63 1 21 59
M  V30 64 1 21 60
M  V30 65 1 21 61
M  V30 66 1 23 62
M  V30 67 1 25 63
M  V30 68 1 26 64
M  V30 69 1 26 65
M  V30 70 1 26 66
M  V30 71 1 27 67
M  V30 72 1 28 68
M  V30 73 1 28 69
M  V30 74 1 28 70
M  V30 75 1 29 71
M  V30 76 1 30 72
M  V30 77 1 31 73
M  V30 78 1 31 74
M  V30 79 1 31 75
M  V30 80 1 33 76
M  V30 81 1 35 77
M  V30 82 1 36 78
M  V30 83 1 36 79
M  V30 84 1 36 80
M  V30 85 1 39 81
M  V30 86 1 39 82
M  V30 87 1 39 83
M  V30 88 1 40 84
M  V30 89 1 42 85
M  V30 90 1 43 86
M  V30 91 1 43 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 5 6 11 15 20 29 30 33 34 35 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04785

>  <SMILES>
[H][C@@]1([C@H](C)C(=O)NC)N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@@]2([H])O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O

>  <SYNONYMS>
Afragilimycin A; Portamycin

$$$$
DB04787
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 2.4969 -4.0297 3.7068 0
M  V30 2 C 1.863 -2.7974 2.798 0
M  V30 3 O 2.419 -1.577 2.9284 0
M  V30 4 N 0.844 -2.9759 1.9158 0
M  V30 5 C 1.7956 -0.3826 2.3843 0
M  V30 6 C 0.3528 -1.9693 1.094 0
M  V30 7 C 0.8098 -0.6678 1.27 0
M  V30 8 C 2.9688 0.4844 1.9051 0
M  V30 9 C 1.0809 0.3061 3.5552 0
M  V30 10 C -0.5985 -2.2757 0.1225 0
M  V30 11 C 0.2862 0.3412 0.4408 0
M  V30 12 C -1.0976 -1.2656 -0.7021 0
M  V30 13 C -0.6367 0.0498 -0.5759 0
M  V30 14 C -1.2146 1.1394 -1.3729 0
M  V30 15 N -1.431 1.113 -2.7432 0
M  V30 16 C -1.6959 2.3621 -0.9248 0
M  V30 17 C -2.0785 2.2649 -3.1371 0
M  V30 18 C -0.9757 0.0814 -3.6568 0
M  V30 19 C -2.2403 3.0612 -2.025 0
M  V30 20 C -2.4952 2.5659 -4.466 0
M  V30 21 N -2.8245 2.7863 -5.5559 0
M  V30 22 H 0.4769 -3.9159 1.8368 0
M  V30 23 H 3.4849 0.0077 1.0631 0
M  V30 24 H 3.7156 0.6017 2.6995 0
M  V30 25 H 2.6549 1.4847 1.5904 0
M  V30 26 H 1.773 0.4785 4.3877 0
M  V30 27 H 0.6458 1.2684 3.2644 0
M  V30 28 H 0.2748 -0.3247 3.9489 0
M  V30 29 H -0.9691 -3.2901 0.004 0
M  V30 30 H 0.6057 1.3723 0.5795 0
M  V30 31 H -1.8706 -1.5163 -1.4239 0
M  V30 32 H -1.6863 2.7004 0.1043 0
M  V30 33 H -1.7792 -0.65 -3.7702 0
M  V30 34 H -0.0722 -0.3877 -3.261 0
M  V30 35 H -0.7313 0.5299 -4.623 0
M  V30 36 H -2.7108 4.0368 -2.003 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 1 6 10
M  V30 10 1 7 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 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 3 20 21
M  V30 21 2 6 7
M  V30 22 1 12 13
M  V30 23 2 17 19
M  V30 24 1 4 22
M  V30 25 1 8 23
M  V30 26 1 8 24
M  V30 27 1 8 25
M  V30 28 1 9 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 12 31
M  V30 34 1 16 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04787

>  <SMILES>
CN1C(=CC=C1C1=CC=C2NC(=S)OC(C)(C)C2=C1)C#N

>  <SYNONYMS>


$$$$
DB04788
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 -0.1651 -2.0655 -1.9002 0
M  V30 2 C 1.4246 -1.132 -1.8216 0 CFG=1
M  V30 3 C -0.3305 -2.4268 -0.1195 0
M  V30 4 O 2.4498 -2.1154 -1.6116 0
M  V30 5 C 1.7052 -0.4838 -3.2101 0
M  V30 6 C 1.5056 -0.0973 -0.657 0 CFG=2
M  V30 7 C -0.0705 -1.2229 0.8026 0 CFG=2
M  V30 8 O 2.0917 0.6674 -3.3768 0
M  V30 9 N 1.5462 -1.2993 -4.303 0
M  V30 10 O 1.2724 -0.7319 0.6316 0
M  V30 11 C 0.6212 1.1711 -0.7258 0 CFG=2
M  V30 12 C -0.1173 -1.7503 2.2496 0
M  V30 13 C -1.0965 -0.061 0.6961 0 CFG=1
M  V30 14 O 0.9665 2.0436 0.3964 0
M  V30 15 C -0.873 0.8369 -0.5469 0 CFG=1
M  V30 16 O -0.9094 -1.4156 3.1232 0
M  V30 17 O 0.8314 -2.669 2.5286 0
M  V30 18 O -2.4309 -0.5692 0.6378 0
M  V30 19 C 2.0816 2.807 0.2519 0
M  V30 20 N -1.6869 2.0737 -0.4789 0
M  V30 21 P -3.4889 -0.0615 1.7283 0
M  V30 22 O 2.8328 2.7925 -0.7101 0
M  V30 23 C 2.2707 3.6684 1.4623 0
M  V30 24 O -3.3453 1.3382 2.2097 0
M  V30 25 O -3.4375 -1.1892 2.8515 0
M  V30 26 O -4.8885 -0.3757 1.0318 0
M  V30 27 H 0.3878 -3.229 0.0841 0
M  V30 28 H -1.3262 -2.8495 0.0531 0
M  V30 29 H 2.3186 -2.7867 -2.3009 0
M  V30 30 H 2.553 0.2218 -0.5944 0
M  V30 31 H 1.0884 -2.1996 -4.2468 0
M  V30 32 H 1.7409 -0.9051 -5.2149 0
M  V30 33 H 0.7579 1.7304 -1.6567 0
M  V30 34 H -0.9795 0.577 1.5832 0
M  V30 35 H -1.2456 0.331 -1.4398 0
M  V30 36 H 0.749 -2.8674 3.4843 0
M  V30 37 H -1.3858 2.6323 0.3233 0
M  V30 38 H -2.6624 1.839 -0.288 0
M  V30 39 H 1.398 4.312 1.5994 0
M  V30 40 H 2.4281 3.0402 2.3426 0
M  V30 41 H 3.1507 4.3025 1.3222 0
M  V30 42 H -2.5707 -1.1907 3.3184 0
M  V30 43 H -5.6296 -0.0859 1.5922 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 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 7 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 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 21 26
M  V30 26 1 7 10
M  V30 27 1 13 15
M  V30 28 1 3 27
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 6 30
M  V30 32 1 9 31
M  V30 33 1 9 32
M  V30 34 1 11 33
M  V30 35 1 13 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 40 1 23 39
M  V30 41 1 23 40
M  V30 42 1 23 41
M  V30 43 1 25 42
M  V30 44 1 26 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 6 7 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04788

>  <SMILES>
[H]N([H])[C@H]1[C@@H](OC(C)=O)[C@@]2([H])O[C@](CS[C@@]2(O)C(=O)N([H])[H])([C@@H]1OP(O)(O)=O)C(O)=O

>  <SYNONYMS>
(1R,4R,5R,6R,7S,8R)-6-Acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

$$$$
DB04789
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 O 3.3223 4.1145 3.4807 0
M  V30 2 C 2.3969 4.0631 4.2888 0
M  V30 3 N 2.065 5.1662 5.0516 0
M  V30 4 C 1.5835 2.7627 4.4597 0
M  V30 5 C 1.0029 5.1119 5.7787 0
M  V30 6 N 1.9767 1.5415 3.8348 0
M  V30 7 C 0.4714 2.8631 5.2374 0
M  V30 8 N 0.1934 4.0366 5.8741 0
M  V30 9 N 0.6254 6.1701 6.5235 0
M  V30 10 C 1.1592 0.3027 4.0718 0 CFG=1
M  V30 11 C 3.3265 1.3617 3.2962 0
M  V30 12 N -0.3695 1.7774 5.3898 0
M  V30 13 C -0.3069 0.6495 4.4671 0
M  V30 14 C 1.114 -0.644 2.8409 0
M  V30 15 N 0.8422 0.104 1.6201 0
M  V30 16 C 0.6724 -0.4553 0.373 0
M  V30 17 C 0.6194 -1.8335 0.1462 0
M  V30 18 C 0.4922 0.3921 -0.7286 0
M  V30 19 C 0.4108 -2.3504 -1.1385 0
M  V30 20 C 0.2827 -0.1119 -2.0186 0
M  V30 21 C 0.2304 -1.4918 -2.2265 0
M  V30 22 C 0.0107 -2.0934 -3.5707 0
M  V30 23 O 0.4141 -3.2246 -3.8163 0
M  V30 24 N -0.684 -1.3353 -4.4833 0
M  V30 25 C -0.9119 -1.7765 -5.8585 0 CFG=2
M  V30 26 C -0.8383 -0.534 -6.7432 0
M  V30 27 C -2.2793 -2.4406 -6.0337 0
M  V30 28 O -1.0592 0.6152 -6.3874 0
M  V30 29 O -0.5318 -0.8092 -8.0259 0
M  V30 30 C -2.3863 -3.7909 -5.3251 0
M  V30 31 C -3.6974 -4.462 -5.6279 0
M  V30 32 O -4.6203 -4.0175 -6.289 0
M  V30 33 O -3.7844 -5.6823 -5.0646 0
M  V30 34 H -0.6218 4.055 6.46 0
M  V30 35 H -0.19 6.1874 7.1125 0
M  V30 36 H 1.208 6.9972 6.4799 0
M  V30 37 H 1.6137 -0.2343 4.9148 0
M  V30 38 H 3.5872 0.3073 3.171 0
M  V30 39 H 3.4135 1.8437 2.3176 0
M  V30 40 H 4.0785 1.7732 3.9783 0
M  V30 41 H -1.2127 1.9029 5.9318 0
M  V30 42 H -0.7875 -0.2228 4.9237 0
M  V30 43 H -0.8927 0.9138 3.5783 0
M  V30 44 H 0.3447 -1.4087 3.0038 0
M  V30 45 H 2.0708 -1.1676 2.7383 0
M  V30 46 H 1.0225 1.1062 1.6832 0
M  V30 47 H 0.7469 -2.5381 0.9623 0
M  V30 48 H 0.5249 1.4711 -0.5898 0
M  V30 49 H 0.386 -3.4286 -1.2835 0
M  V30 50 H 0.19 0.5927 -2.8391 0
M  V30 51 H -1.0447 -0.4212 -4.2343 0
M  V30 52 H -0.0999 -2.4525 -6.1498 0
M  V30 53 H -3.071 -1.7725 -5.6681 0
M  V30 54 H -2.4776 -2.5824 -7.1045 0
M  V30 55 H -0.5287 0.0644 -8.4705 0
M  V30 56 H -1.5793 -4.4516 -5.6597 0
M  V30 57 H -2.3235 -3.6591 -4.2404 0
M  V30 58 H -4.669 -6.0081 -5.3314 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 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 10 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 2 19 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 25 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 8
M  V30 34 1 12 13
M  V30 35 1 20 21
M  V30 36 1 8 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 11 39
M  V30 42 1 11 40
M  V30 43 1 12 41
M  V30 44 1 13 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 17 47
M  V30 50 1 18 48
M  V30 51 1 19 49
M  V30 52 1 20 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 27 53
M  V30 56 1 27 54
M  V30 57 1 29 55
M  V30 58 1 30 56
M  V30 59 1 30 57
M  V30 60 1 33 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04789

>  <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

>  <SYNONYMS>
5-Methyl-5,6,7,8-tetrahydrofolic acid; 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid; 5-Methyltetrahydropteroyl monoglutamate; 5-Methyltetrahydropteroylglutamic acid; N-Methyltetrahydrofolate; N-Methyltetrahydrofolic acid; N5-Methyltetrahydrofolate; N5-Methyltetrahydrofolic acid; N5-Methyltetrahydropteroylglutamate

$$$$
DB04790
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 0.9559 -0.2389 -1.5139 0
M  V30 2 C 0.2002 -0.196 -0.2875 0 CFG=1
M  V30 3 C 1.5742 1.0447 -1.7136 0
M  V30 4 C 0.1659 1.254 0.163 0 CFG=1
M  V30 5 C -1.277 -0.4978 -0.4942 0 CFG=2
M  V30 6 C 1.434 1.8412 -0.4192 0 CFG=1
M  V30 7 O -1.0056 1.86 -0.4297 0
M  V30 8 O -1.4669 -1.6239 -1.3373 0
M  V30 9 C -1.7473 0.8185 -1.0944 0
M  V30 10 O 2.5601 1.5386 0.4137 0
M  V30 11 C -2.7153 -2.1661 -1.4457 0
M  V30 12 C 2.8407 2.3817 1.453 0
M  V30 13 C -2.8192 -3.1792 -2.4031 0
M  V30 14 C -3.8405 -1.8115 -0.7001 0
M  V30 15 C 4.0053 2.0623 2.1562 0
M  V30 16 C 2.0765 3.4791 1.8547 0
M  V30 17 C -4.0395 -3.8261 -2.6202 0
M  V30 18 C -5.0615 -2.4598 -0.9145 0
M  V30 19 C 4.407 2.838 3.2483 0
M  V30 20 C 2.4764 4.2538 2.9485 0
M  V30 21 C -4.1431 -4.9003 -3.641 0
M  V30 22 C -5.1635 -3.4671 -1.873 0
M  V30 23 C 5.6457 2.4922 3.9919 0
M  V30 24 C 3.6401 3.9351 3.6473 0
M  V30 25 N -3.5319 -4.8336 -4.7805 0
M  V30 26 N -4.894 -6.0024 -3.4017 0
M  V30 27 N 6.7173 2.0772 3.3955 0
M  V30 28 N 5.6875 2.6008 5.3416 0
M  V30 29 H 0.686 -0.8721 0.4223 0
M  V30 30 H 2.6152 0.8887 -2.0109 0
M  V30 31 H 1.0393 1.533 -2.5352 0
M  V30 32 H 0.0766 1.3436 1.2499 0
M  V30 33 H -1.713 -0.6568 0.5008 0
M  V30 34 H 1.3909 2.9078 -0.6654 0
M  V30 35 H -2.816 0.9937 -0.9438 0
M  V30 36 H -1.5504 0.8765 -2.1709 0
M  V30 37 H -1.9339 -3.4722 -2.9626 0
M  V30 38 H -3.8092 -1.0395 0.0609 0
M  V30 39 H 4.5847 1.1919 1.8583 0
M  V30 40 H 1.1605 3.7623 1.3454 0
M  V30 41 H -5.9359 -2.1745 -0.334 0
M  V30 42 H 1.8799 5.1114 3.2515 0
M  V30 43 H -6.1214 -3.9496 -2.0465 0
M  V30 44 H 3.9535 4.5564 4.4818 0
M  V30 45 H -3.0196 -3.9515 -4.8735 0
M  V30 46 H -5.3067 -6.2119 -2.5054 0
M  V30 47 H -4.909 -6.7104 -4.1247 0
M  V30 48 H 6.5933 2.0634 2.379 0
M  V30 49 H 4.8804 2.8036 5.9115 0
M  V30 50 H 6.5523 2.3349 5.7951 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 5 9
M  V30 9 1 6 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 2 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 4 6
M  V30 29 1 7 9
M  V30 30 1 18 22
M  V30 31 1 20 24
M  V30 32 1 2 29
M  V30 33 1 3 30
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 9 35
M  V30 39 1 9 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 20 42
M  V30 46 1 22 43
M  V30 47 1 24 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 28 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04790

>  <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC(=CC=C1)C(N)=N

>  <SYNONYMS>
1,4:3,6-Dianhydro-2,5-bis-O-(3-carbamimidoylphenyl)-D-glucitol

$$$$
DB04791
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 1.7531 1.2747 -2.6306 0
M  V30 2 C 2.5427 1.0281 -1.4576 0 CFG=1
M  V30 3 C 1.188 2.5973 -2.5122 0
M  V30 4 C 2.4839 2.2685 -0.5913 0 CFG=1
M  V30 5 C 1.9659 -0.0538 -0.5539 0 CFG=1
M  V30 6 C 1.1926 2.9547 -1.0299 0 CFG=2
M  V30 7 O 2.5018 1.8715 0.7802 0
M  V30 8 O 2.5274 -1.3193 -0.9001 0
M  V30 9 C 2.4335 0.4347 0.8145 0
M  V30 10 O 0.0715 2.3504 -0.3695 0
M  V30 11 C 1.9662 -2.4492 -0.3762 0
M  V30 12 C -1.1166 3.0231 -0.3375 0
M  V30 13 C 2.6336 -3.6313 -0.7133 0
M  V30 14 C 0.8284 -2.514 0.4292 0
M  V30 15 C -2.1069 2.4028 0.4286 0
M  V30 16 C -1.4073 4.2218 -0.9908 0
M  V30 17 C 2.178 -4.8677 -0.2499 0
M  V30 18 C 0.368 -3.75 0.8995 0
M  V30 19 C -3.3747 2.98 0.5473 0
M  V30 20 C -2.675 4.8015 -0.8697 0
M  V30 21 C 1.0441 -4.9258 0.5619 0
M  V30 22 C -4.4185 2.315 1.3676 0
M  V30 23 C -3.6594 4.1846 -0.0987 0
M  V30 24 C 0.5518 -6.2385 1.054 0
M  V30 25 N -4.5863 1.0312 1.361 0
M  V30 26 N -5.235 3.0485 2.1614 0
M  V30 27 N 0.0893 -6.3969 2.2531 0
M  V30 28 N 0.571 -7.3235 0.2435 0
M  V30 29 H 3.5655 0.7873 -1.7687 0
M  V30 30 H 0.1917 2.5841 -2.9613 0
M  V30 31 H 1.8299 3.2777 -3.0821 0
M  V30 32 H 3.3424 2.9198 -0.7925 0
M  V30 33 H 0.8753 -0.0643 -0.6611 0
M  V30 34 H 1.2408 4.028 -0.82 0
M  V30 35 H 3.4299 0.0519 1.0631 0
M  V30 36 H 1.7533 0.1339 1.6165 0
M  V30 37 H 3.5207 -3.5873 -1.3412 0
M  V30 38 H 0.264 -1.6298 0.7058 0
M  V30 39 H -1.8742 1.4795 0.953 0
M  V30 40 H -0.6775 4.7333 -1.6086 0
M  V30 41 H 2.7235 -5.7707 -0.5081 0
M  V30 42 H -0.534 -3.7872 1.5057 0
M  V30 43 H -2.8965 5.7333 -1.3851 0
M  V30 44 H -4.6473 4.6314 -0.0274 0
M  V30 45 H -3.9454 0.5798 0.7021 0
M  V30 46 H -5.1124 4.0361 2.3267 0
M  V30 47 H -5.9154 2.5411 2.7128 0
M  V30 48 H 0.1525 -5.5277 2.7906 0
M  V30 49 H 0.8015 -7.2814 -0.7377 0
M  V30 50 H 0.2055 -8.1871 0.6239 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 5 9
M  V30 9 1 6 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 2 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 4 6
M  V30 29 1 7 9
M  V30 30 1 18 21
M  V30 31 1 20 23
M  V30 32 1 2 29
M  V30 33 1 3 30
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 9 35
M  V30 39 1 9 36
M  V30 40 1 13 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 18 42
M  V30 46 1 20 43
M  V30 47 1 23 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 28 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04791

>  <SMILES>
[H][C@@]1(CO[C@]2([H])[C@@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

>  <SYNONYMS>


$$$$
DB04792
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 -0.3982 -0.8763 -1.9926 0
M  V30 2 C -0.828 -0.2499 -0.7684 0 CFG=1
M  V30 3 C 0.2218 0.1229 -2.8218 0
M  V30 4 C -0.6647 1.2495 -0.9531 0 CFG=1
M  V30 5 C -2.3249 -0.3803 -0.5375 0 CFG=2
M  V30 6 C 0.4547 1.3652 -1.9659 0 CFG=1
M  V30 7 O -1.9059 1.7559 -1.4929 0
M  V30 8 O -2.8815 -1.6515 -0.8401 0
M  V30 9 C -2.8509 0.6694 -1.5069 0
M  V30 10 O 1.7306 1.2314 -1.3274 0
M  V30 11 C -2.6638 -2.6837 0.0271 0
M  V30 12 C 2.3058 2.35 -0.792 0
M  V30 13 C -3.051 -3.9365 -0.4596 0
M  V30 14 C -2.1271 -2.5865 1.3115 0
M  V30 15 C 3.5835 2.1444 -0.2621 0
M  V30 16 C 1.7343 3.6221 -0.7264 0
M  V30 17 C -2.8964 -5.0862 0.3185 0
M  V30 18 C -1.9673 -3.7353 2.096 0
M  V30 19 C 4.2907 3.1955 0.3266 0
M  V30 20 C 2.4392 4.68 -0.1398 0
M  V30 21 C -2.3492 -4.9847 1.5984 0
M  V30 22 C 3.7155 4.4662 0.3886 0
M  V30 23 C -2.1879 -6.2016 2.4358 0
M  V30 24 C 4.4587 5.5935 1.009 0
M  V30 25 N -1.1494 -6.39 3.1863 0
M  V30 26 N -3.1441 -7.161 2.4399 0
M  V30 27 N 5.1725 5.4438 2.0789 0
M  V30 28 N 4.4102 6.8306 0.4591 0
M  V30 29 H -0.2167 -0.6574 0.0416 0
M  V30 30 H -0.4727 0.3349 -3.6415 0
M  V30 31 H 1.1452 -0.2916 -3.2368 0
M  V30 32 H -0.4785 1.7604 -0.0036 0
M  V30 33 H -2.597 -0.0507 0.4739 0
M  V30 34 H 0.4186 2.2499 -2.6111 0
M  V30 35 H -3.8377 1.0419 -1.2149 0
M  V30 36 H -2.9321 0.286 -2.5305 0
M  V30 37 H -3.4666 -4.0175 -1.4616 0
M  V30 38 H -1.8317 -1.6373 1.7438 0
M  V30 39 H 4.0359 1.1563 -0.3142 0
M  V30 40 H 0.7404 3.8297 -1.1102 0
M  V30 41 H -3.1812 -6.0514 -0.0899 0
M  V30 42 H -1.5688 -3.6424 3.1034 0
M  V30 43 H 5.2922 3.0185 0.7097 0
M  V30 44 H 1.9749 5.661 -0.0772 0
M  V30 45 H -0.4738 -5.6284 3.0774 0
M  V30 46 H -4.0326 -7.0656 1.9715 0
M  V30 47 H -2.9889 -7.9625 3.0378 0
M  V30 48 H 5.1129 4.4844 2.4315 0
M  V30 49 H 3.9839 7.0284 -0.4335 0
M  V30 50 H 4.9511 7.5555 0.9135 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 5 9
M  V30 9 1 6 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 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 21 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 4 6
M  V30 29 1 7 9
M  V30 30 1 18 21
M  V30 31 1 20 22
M  V30 32 1 2 29
M  V30 33 1 3 30
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 9 35
M  V30 39 1 9 36
M  V30 40 1 13 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 18 42
M  V30 46 1 19 43
M  V30 47 1 20 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 28 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04792

>  <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=C(C=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

>  <SYNONYMS>


$$$$
DB04793
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 1.0357 -1.7533 -0.4779 0
M  V30 2 C 0.2579 -0.6533 0.0351 0 CFG=1
M  V30 3 C 2.3163 -1.2488 -0.898 0
M  V30 4 C 1.0163 0.6203 -0.2961 0 CFG=1
M  V30 5 C -1.0475 -0.4495 -0.7202 0 CFG=2
M  V30 6 C 2.4611 0.1717 -0.359 0 CFG=1
M  V30 7 O 0.5563 1.0685 -1.5916 0
M  V30 8 O -1.7218 -1.6795 -0.9378 0
M  V30 9 C -0.5334 0.2134 -1.989 0
M  V30 10 O 3.0236 0.092 0.9568 0
M  V30 11 C -3.0141 -1.6567 -1.3768 0
M  V30 12 C 3.5851 1.2203 1.4875 0
M  V30 13 C -3.5461 -2.9194 -1.6585 0
M  V30 14 C -3.8119 -0.5255 -1.5523 0
M  V30 15 C 4.2273 1.0234 2.713 0
M  V30 16 C 3.5539 2.4989 0.9273 0
M  V30 17 C -4.8581 -3.058 -2.1179 0
M  V30 18 C -5.1287 -0.6574 -2.0105 0
M  V30 19 C 4.8428 2.094 3.3693 0
M  V30 20 C 4.1655 3.5711 1.5851 0
M  V30 21 C -5.6517 -1.9231 -2.292 0
M  V30 22 C 5.5197 1.8714 4.6734 0
M  V30 23 C 4.8105 3.3716 2.8053 0
M  V30 24 C -7.0464 -2.0613 -2.7862 0
M  V30 25 N 6.6251 2.4682 4.9888 0
M  V30 26 N 4.9866 1.0254 5.5873 0
M  V30 27 N -8.0169 -1.3385 -2.3246 0
M  V30 28 N -7.3433 -2.9608 -3.7544 0
M  V30 29 H 0.1167 -0.822 1.107 0
M  V30 30 H 2.3199 -1.2562 -1.9932 0
M  V30 31 H 3.0947 -1.9267 -0.5357 0
M  V30 32 H 0.8149 1.417 0.4263 0
M  V30 33 H -1.6542 0.2481 -0.1275 0
M  V30 34 H 3.1035 0.7431 -1.038 0
M  V30 35 H -0.1621 -0.5172 -2.7166 0
M  V30 36 H -1.2951 0.819 -2.4879 0
M  V30 37 H -2.9303 -3.8049 -1.5145 0
M  V30 38 H -3.45 0.4755 -1.3457 0
M  V30 39 H 4.2654 0.0242 3.1391 0
M  V30 40 H 3.0573 2.7041 -0.0161 0
M  V30 41 H -5.2551 -4.0501 -2.3125 0
M  V30 42 H -5.7312 0.2343 -2.166 0
M  V30 43 H 4.1321 4.5661 1.1466 0
M  V30 44 H 5.2609 4.2173 3.3189 0
M  V30 45 H 6.963 3.0515 4.2185 0
M  V30 46 H 4.0877 0.5797 5.4814 0
M  V30 47 H 5.4853 0.919 6.4615 0
M  V30 48 H -7.6938 -0.7233 -1.5729 0
M  V30 49 H -6.6478 -3.4984 -4.2495 0
M  V30 50 H -8.3063 -3.0042 -4.0626 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 5 9
M  V30 9 1 6 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 2 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 4 6
M  V30 29 1 7 9
M  V30 30 1 18 21
M  V30 31 1 20 23
M  V30 32 1 2 29
M  V30 33 1 3 30
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 9 35
M  V30 39 1 9 36
M  V30 40 1 13 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 18 42
M  V30 46 1 20 43
M  V30 47 1 23 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 28 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04793

>  <SMILES>
[H]N=C(N([H])[H])C1=CC=C(O[C@@H]2CO[C@]3([H])[C@H](CO[C@]23[H])OC2=CC=CC(=C2)C(=N[H])N([H])[H])C=C1

>  <SYNONYMS>


$$$$
DB04794
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 N 1.9204 4.4051 -1.2799 0
M  V30 2 C 0.8379 3.7542 -0.9196 0
M  V30 3 C 2.9092 3.9478 -0.45 0
M  V30 4 N 1.0868 2.8921 0.1173 0
M  V30 5 C 2.4182 3.0059 0.423 0
M  V30 6 C 0.0682 2.0354 0.747 0 CFG=1
M  V30 7 C -0.2127 0.764 -0.0548 0
M  V30 8 C 0.3332 1.8224 2.2365 0
M  V30 9 C 0.7508 0.1319 -0.8549 0
M  V30 10 C -1.4842 0.1722 0.0365 0
M  V30 11 C 0.9482 0.6615 2.7361 0
M  V30 12 C -0.0186 2.8345 3.1491 0
M  V30 13 C 0.4447 -1.0417 -1.5539 0
M  V30 14 C -1.7843 -1.0021 -0.6618 0
M  V30 15 C 1.1876 0.5123 4.1041 0
M  V30 16 C 0.2231 2.6828 4.5157 0
M  V30 17 C -0.8263 -1.6286 -1.4712 0
M  V30 18 C 0.8241 1.5212 4.9926 0
M  V30 19 C -1.1428 -2.8632 -2.2078 0
M  V30 20 C -0.9254 -2.9556 -3.5928 0
M  V30 21 C -1.6713 -3.9855 -1.5481 0
M  V30 22 C -1.2259 -4.1269 -4.2934 0
M  V30 23 C -1.9714 -5.1579 -2.247 0
M  V30 24 C -1.7486 -5.2276 -3.6196 0
M  V30 25 H -0.1399 3.8623 -1.3715 0
M  V30 26 H 3.9227 4.3203 -0.5239 0
M  V30 27 H 2.8936 2.4366 1.2095 0
M  V30 28 H -0.8528 2.636 0.6793 0
M  V30 29 H 1.7571 0.5353 -0.9503 0
M  V30 30 H -2.2571 0.6201 0.6593 0
M  V30 31 H 1.251 -0.1428 2.069 0
M  V30 32 H -0.4788 3.7572 2.7995 0
M  V30 33 H 1.2204 -1.506 -2.1607 0
M  V30 34 H -2.7845 -1.4233 -0.576 0
M  V30 35 H 1.6613 -0.3929 4.4756 0
M  V30 36 H -0.0533 3.4743 5.2079 0
M  V30 37 H 1.0137 1.4036 6.0564 0
M  V30 38 H -0.5282 -2.1037 -4.1411 0
M  V30 39 H -1.8424 -3.957 -0.4739 0
M  V30 40 H -1.0532 -4.1764 -5.3652 0
M  V30 41 H -2.3762 -6.0163 -1.7173 0
M  V30 42 H -1.9819 -6.1388 -4.1639 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 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 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 2 15 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 4 5
M  V30 25 1 14 17
M  V30 26 1 16 18
M  V30 27 1 23 24
M  V30 28 1 2 25
M  V30 29 1 3 26
M  V30 30 1 5 27
M  V30 31 1 6 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 14 34
M  V30 38 1 15 35
M  V30 39 1 16 36
M  V30 40 1 18 37
M  V30 41 1 20 38
M  V30 42 1 21 39
M  V30 43 1 22 40
M  V30 44 1 23 41
M  V30 45 1 24 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>
DB04794

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

>  <SYNONYMS>
(+-)-1-(p,alpha-Diphenylbenzyl)imidazole; 1-((4-Biphenylyl)phenylmethyl)-1H-imidazole; 1-(alpha-(4-Biphenylyl)benzyl)imidazole; 1-(p,alpha-Diphenylbenzyl)imidazole; 1-[biphenyl-4-yl(phenyl)methyl]imidazole; Bifonazol; Bifonazole; Bifonazolum

$$$$
DB04795
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.7684 -2.1897 0.0 0
M  V30 2 C -0.5089 -1.0723 -0.337 0
M  V30 3 C -2.6016 -1.7983 -1.438 0
M  V30 4 C 0.5903 -0.9385 0.6127 0
M  V30 5 C -0.7371 -0.4152 -1.5336 0
M  V30 6 C -1.9445 -0.8353 -2.1675 0
M  V30 7 O 0.6478 -1.527 1.6937 0
M  V30 8 C 1.706 0.01 0.2636 0
M  V30 9 C 1.3472 1.4383 0.5565 0
M  V30 10 O 1.287 2.2571 -0.3665 0
M  V30 11 C 1.0439 1.7708 2.0092 0
M  V30 12 F 1.0808 3.1056 2.2648 0
M  V30 13 F -0.1907 1.3402 2.3776 0
M  V30 14 F 1.9339 1.1938 2.8594 0
M  V30 15 H -3.5342 -2.2914 -1.6776 0
M  V30 16 H -0.0846 0.3418 -1.9543 0
M  V30 17 H -2.3127 -0.4473 -3.11 0
M  V30 18 H 2.5988 -0.2511 0.8432 0
M  V30 19 H 1.9872 -0.1024 -0.7885 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 8 9
M  V30 9 2 9 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 6
M  V30 15 1 3 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04795

>  <SMILES>
FC(F)(F)C(=O)CC(=O)C1=CC=CS1

>  <SYNONYMS>
1-Thenoyl-3,3,3-trifluoroacetone; 1,1,1-Trifluoro-3-(2-thenoyl)acetone; 2-Thenoyltrifluoroacetone; alpha-Thenoyltrifluoroacetone; Perfluoroacetyl(2-thenoyl)methane

$$$$
DB04796
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 5.9435 -2.9287 -6.1818 0
M  V30 2 C 4.7401 -2.1619 -6.1816 0
M  V30 3 C 4.3006 -1.9599 -4.7894 0
M  V30 4 C 3.6829 -2.9326 -6.9701 0
M  V30 5 C 5.0427 -0.8231 -6.8489 0
M  V30 6 C 3.9398 -1.8035 -3.6537 0
M  V30 7 C 3.5014 -1.6052 -2.2607 0
M  V30 8 C 1.9583 -1.6133 -2.115 0 CFG=2
M  V30 9 C 1.5127 -1.2388 -0.6665 0 CFG=2
M  V30 10 C 1.4168 -2.9968 -2.5171 0
M  V30 11 C -0.0236 -0.9642 -0.3985 0 CFG=2
M  V30 12 C 2.2095 0.0141 -0.1126 0
M  V30 13 C -0.0345 0.2022 0.6559 0 CFG=2
M  V30 14 C -0.7284 -2.2328 0.1494 0
M  V30 15 C -0.7894 -0.4774 -1.646 0
M  V30 16 C 1.4098 0.3468 1.1324 0
M  V30 17 C -1.0197 0.0505 1.7994 0
M  V30 18 C -0.4775 -2.4391 1.6396 0
M  V30 19 C -1.8099 1.0901 2.1441 0
M  V30 20 C -1.0722 -1.3033 2.4725 0
M  V30 21 C -2.7752 1.1075 3.224 0
M  V30 22 C -3.6119 2.1138 3.5478 0
M  V30 23 C -3.7237 3.4478 2.8487 0
M  V30 24 C -4.5557 1.9738 4.7326 0
M  V30 25 C -3.5617 4.6102 3.8376 0 CFG=1
M  V30 26 C -4.4452 3.1512 5.7145 0 CFG=2
M  V30 27 O -3.7751 5.8547 3.1685 0
M  V30 28 C -4.5458 4.501 5.005 0
M  V30 29 O -3.2116 3.0598 6.4262 0
M  V30 30 H 5.7931 -3.6856 -5.5901 0
M  V30 31 H 2.7327 -2.389 -7.0155 0
M  V30 32 H 4.0228 -3.1257 -7.994 0
M  V30 33 H 3.4907 -3.9126 -6.5168 0
M  V30 34 H 5.8324 -0.2853 -6.3103 0
M  V30 35 H 4.1583 -0.1773 -6.886 0
M  V30 36 H 5.4092 -0.9694 -7.8714 0
M  V30 37 H 3.9111 -0.6438 -1.9343 0
M  V30 38 H 3.943 -2.3763 -1.6183 0
M  V30 39 H 1.5586 -0.8714 -2.8171 0
M  V30 40 H 1.8302 -2.0695 -0.0197 0
M  V30 41 H 0.3266 -3.0351 -2.4973 0
M  V30 42 H 1.7119 -3.264 -3.5367 0
M  V30 43 H 1.7934 -3.7755 -1.8448 0
M  V30 44 H 3.2573 -0.1666 0.1449 0
M  V30 45 H 2.1636 0.8394 -0.8332 0
M  V30 46 H -0.264 1.1358 0.1196 0
M  V30 47 H -1.8128 -2.1631 -0.0107 0
M  V30 48 H -0.4009 -3.1248 -0.3928 0
M  V30 49 H -0.2906 0.3796 -2.1117 0
M  V30 50 H -0.8954 -1.2588 -2.4021 0
M  V30 51 H -1.8032 -0.1562 -1.378 0
M  V30 52 H 1.6242 1.3587 1.492 0
M  V30 53 H 1.6524 -0.3523 1.9408 0
M  V30 54 H -0.9203 -3.3895 1.961 0
M  V30 55 H 0.5964 -2.5248 1.8385 0
M  V30 56 H -1.7013 2.0134 1.5812 0
M  V30 57 H -2.1167 -1.5681 2.6785 0
M  V30 58 H -0.5511 -1.2582 3.436 0
M  V30 59 H -2.8069 0.2123 3.8425 0
M  V30 60 H -3.0011 3.5779 2.0386 0
M  V30 61 H -4.707 3.5107 2.3636 0
M  V30 62 H -4.3644 1.0384 5.2724 0
M  V30 63 H -5.5814 1.9215 4.346 0
M  V30 64 H -2.5348 4.626 4.2216 0
M  V30 65 H -5.2463 3.0694 6.458 0
M  V30 66 H -4.6571 5.8317 2.7599 0
M  V30 67 H -4.353 5.3205 5.7085 0
M  V30 68 H -5.5689 4.6492 4.636 0
M  V30 69 H -3.162 3.8142 7.0381 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 3 3 6
M  V30 6 1 6 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 1 11 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 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 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 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 13 16
M  V30 30 1 18 20
M  V30 31 1 26 28
M  V30 32 1 1 30
M  V30 33 1 4 31
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 5 35
M  V30 38 1 5 36
M  V30 39 1 7 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 12 45
M  V30 48 1 13 46
M  V30 49 1 14 47
M  V30 50 1 14 48
M  V30 51 1 15 49
M  V30 52 1 15 50
M  V30 53 1 15 51
M  V30 54 1 16 52
M  V30 55 1 16 53
M  V30 56 1 18 54
M  V30 57 1 18 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 23 60
M  V30 63 1 23 61
M  V30 64 1 24 62
M  V30 65 1 24 63
M  V30 66 1 25 64
M  V30 67 1 26 65
M  V30 68 1 27 66
M  V30 69 1 28 67
M  V30 70 1 28 68
M  V30 71 1 29 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 9 11 13 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04796

>  <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)CC#CC(C)(C)O

>  <SYNONYMS>
(7E)-19-Nor-9,10-seco-14beta-cholesta-5,7-dien-23-yne-1alpha,3beta,25-triol; Inecalcitol

$$$$
DB04797
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 F -2.0944 0.4025 4.5151 0
M  V30 2 C -2.082 0.7011 3.2099 0
M  V30 3 C -1.8392 2.0094 2.809 0
M  V30 4 C -2.317 -0.3016 2.2763 0
M  V30 5 C -1.8235 2.3201 1.4477 0
M  V30 6 C -2.3014 0.0068 0.9139 0
M  V30 7 C -2.0384 1.3185 0.4892 0
M  V30 8 C -2.0106 1.6668 -0.9201 0
M  V30 9 N -2.6827 2.7673 -1.4023 0
M  V30 10 C -1.3376 0.9958 -1.9462 0
M  V30 11 C -2.4675 2.7116 -2.6917 0
M  V30 12 O -1.6887 1.6813 -3.1013 0
M  V30 13 C -0.4646 -0.138 -1.9765 0
M  V30 14 C 0.4832 -0.2747 -1.0234 0
M  V30 15 C -0.5094 -1.1548 -3.0336 0
M  V30 16 N 1.3441 -1.3729 -1.042 0
M  V30 17 C 0.3245 -2.2112 -3.0509 0
M  V30 18 C 1.2918 -2.3535 -2.0232 0
M  V30 19 C 2.3687 -1.7703 -0.2002 0
M  V30 20 N 2.2052 -3.2661 -1.7916 0
M  V30 21 N 2.8779 -2.9026 -0.653 0
M  V30 22 C 2.8525 -1.0689 1.0345 0
M  V30 23 C 1.7861 -0.9915 2.125 0
M  V30 24 C 3.4639 0.2969 0.7307 0
M  V30 25 H -1.6717 2.7794 3.5556 0
M  V30 26 H -2.5186 -1.3133 2.6146 0
M  V30 27 H -1.6463 3.3478 1.1348 0
M  V30 28 H -2.5099 -0.7816 0.1943 0
M  V30 29 H -2.8308 3.3808 -3.459 0
M  V30 30 H 0.6209 0.44 -0.2246 0
M  V30 31 H -1.2494 -1.0307 -3.8206 0
M  V30 32 H 0.2835 -2.9587 -3.8353 0
M  V30 33 H 3.6649 -1.6879 1.4412 0
M  V30 34 H 1.3545 -1.9786 2.3246 0
M  V30 35 H 0.967 -0.318 1.8596 0
M  V30 36 H 2.2215 -0.6218 3.0599 0
M  V30 37 H 3.929 0.7167 1.6294 0
M  V30 38 H 4.2386 0.2167 -0.04 0
M  V30 39 H 2.7207 1.0183 0.3792 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 10 12
M  V30 12 1 10 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 1 16 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 6 7
M  V30 25 1 11 12
M  V30 26 1 17 18
M  V30 27 1 20 21
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 11 29
M  V30 33 1 14 30
M  V30 34 1 15 31
M  V30 35 1 17 32
M  V30 36 1 22 33
M  V30 37 1 23 34
M  V30 38 1 23 35
M  V30 39 1 23 36
M  V30 40 1 24 37
M  V30 41 1 24 38
M  V30 42 1 24 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04797

>  <SMILES>
CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1

>  <SYNONYMS>


$$$$
DB04798
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 S -1.1981 2.3973 1.6777 0
M  V30 2 N -1.942 1.1213 2.465 0
M  V30 3 C -0.2325 1.29 0.6976 0
M  V30 4 C -1.5278 -0.1169 2.072 0
M  V30 5 C -0.5024 -0.0035 0.9913 0
M  V30 6 C 0.7861 1.8569 -0.3124 0
M  V30 7 O -1.9168 -1.1738 2.5469 0
M  V30 8 C 0.0897 -1.293 0.5045 0
M  V30 9 C 0.5392 3.3473 -0.6691 0
M  V30 10 C 2.1997 1.7584 0.2948 0
M  V30 11 C 0.7583 1.1013 -1.6589 0
M  V30 12 C -0.7177 -2.0063 -0.5999 0 CFG=2
M  V30 13 N -2.1651 -2.103 -0.2969 0
M  V30 14 C -0.1445 -3.41 -0.8347 0
M  V30 15 O -0.7783 -4.4543 -0.8729 0
M  V30 16 O 1.1824 -3.4161 -1.0711 0
M  V30 17 H -2.6404 1.226 3.188 0
M  V30 18 H 0.2109 -1.9724 1.3605 0
M  V30 19 H 1.1162 -1.1275 0.1624 0
M  V30 20 H 1.2586 3.6988 -1.419 0
M  V30 21 H 0.6574 4.0048 0.1997 0
M  V30 22 H -0.4634 3.4984 -1.0861 0
M  V30 23 H 2.4787 0.723 0.5168 0
M  V30 24 H 2.9539 2.1577 -0.3932 0
M  V30 25 H 2.2715 2.327 1.2296 0
M  V30 26 H 1.3529 1.6229 -2.4189 0
M  V30 27 H -0.2639 1.0173 -2.0451 0
M  V30 28 H 1.1851 0.0987 -1.5884 0
M  V30 29 H -0.6293 -1.4681 -1.5493 0
M  V30 30 H -2.554 -2.8908 -0.8228 0
M  V30 31 H -2.2823 -2.3674 0.6885 0
M  V30 32 H 1.3868 -4.3625 -1.231 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 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 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 4 5
M  V30 17 1 2 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 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 10 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 13 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>
DB04798

>  <SMILES>
[H][C@]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O

>  <SYNONYMS>


$$$$
DB04800
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 2.5144 3.2453 0.7295 0
M  V30 2 O 1.972 3.3548 2.0625 0
M  V30 3 O 3.675 3.9865 0.3022 0
M  V30 4 O 1.3098 3.6148 -0.2677 0
M  V30 5 N 2.8185 1.6186 0.3803 0
M  V30 6 C 1.6421 0.747 0.4784 0
M  V30 7 N 1.0121 0.2866 1.5988 0
M  V30 8 C 0.9681 0.2049 -0.5866 0
M  V30 9 N -0.0787 -0.4506 1.3203 0
M  V30 10 C 1.4005 0.4693 2.9761 0
M  V30 11 C -0.1131 -0.5314 -0.0221 0
M  V30 12 C -1.1622 -1.2888 -0.7192 0
M  V30 13 C -2.1537 -1.9647 0.0102 0
M  V30 14 C -1.2056 -1.3585 -2.12 0
M  V30 15 C -3.158 -2.6881 -0.6389 0
M  V30 16 C -2.211 -2.0825 -2.7698 0
M  V30 17 C -3.186 -2.7463 -2.0293 0
M  V30 18 H 0.5011 3.7153 0.2772 0
M  V30 19 H 3.3072 1.5775 -0.5153 0
M  V30 20 H 1.202 0.339 -1.6319 0
M  V30 21 H 2.4438 0.788 3.0264 0
M  V30 22 H 0.7444 1.2216 3.4199 0
M  V30 23 H 1.2906 -0.4844 3.4994 0
M  V30 24 H -2.1499 -1.9324 1.0984 0
M  V30 25 H -0.4637 -0.8548 -2.7321 0
M  V30 26 H -3.9156 -3.2043 -0.055 0
M  V30 27 H -2.2316 -2.1277 -3.8558 0
M  V30 28 H -3.9665 -3.3089 -2.5347 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 2 6 8
M  V30 8 1 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 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 2 9 11
M  V30 18 1 16 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 8 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 10 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04800

>  <SMILES>
CN1N=C(C=C1NS(O)(=O)=O)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04801
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0967 2.008 8.6728 0
M  V30 2 C 4.9483 2.1394 7.8114 0
M  V30 3 O 6.1551 2.6572 8.1153 0
M  V30 4 C 4.8441 1.7831 6.3534 0
M  V30 5 C 3.4756 1.1974 6.0116 0
M  V30 6 C 3.3784 0.8382 4.5286 0
M  V30 7 C 2.0077 0.2518 4.1868 0
M  V30 8 C 1.9106 -0.1075 2.7034 0
M  V30 9 C 0.5398 -0.6937 2.3616 0
M  V30 10 C 0.4428 -1.0531 0.8781 0
M  V30 11 C -0.9284 -1.6389 0.5358 0
M  V30 12 C -1.0239 -1.997 -0.9477 0
M  V30 13 C -2.363 -2.5921 -1.279 0
M  V30 14 C -3.358 -2.0173 -1.9737 0
M  V30 15 C -3.388 -0.6238 -2.5346 0
M  V30 16 C -3.2479 -0.6361 -4.0583 0
M  V30 17 C -3.2971 0.7834 -4.6287 0
M  V30 18 C -3.272 0.8258 -6.1592 0
M  V30 19 C -1.9571 0.3274 -6.7596 0
M  V30 20 C -1.9386 0.4973 -8.2711 0
M  V30 21 H 6.0967 2.8444 9.0758 0
M  V30 22 H 5.6284 1.054 6.1227 0
M  V30 23 H 5.0164 2.6918 5.7662 0
M  V30 24 H 2.6903 1.919 6.2698 0
M  V30 25 H 3.2939 0.3036 6.6216 0
M  V30 26 H 4.1616 0.1139 4.2742 0
M  V30 27 H 3.5564 1.734 3.9214 0
M  V30 28 H 1.2244 0.9762 4.4413 0
M  V30 29 H 1.8295 -0.6437 4.7943 0
M  V30 30 H 2.6938 -0.8318 2.449 0
M  V30 31 H 2.0888 0.7881 2.096 0
M  V30 32 H -0.2433 0.0307 2.616 0
M  V30 33 H 0.3615 -1.5893 2.969 0
M  V30 34 H 1.2257 -1.7779 0.6238 0
M  V30 35 H 0.6214 -0.1574 0.271 0
M  V30 36 H -1.7105 -0.9129 0.7924 0
M  V30 37 H -1.1075 -2.5327 1.1469 0
M  V30 38 H -0.813 -1.1147 -1.5607 0
M  V30 39 H -0.2514 -2.7332 -1.2017 0
M  V30 40 H -2.5166 -3.6112 -0.925 0
M  V30 41 H -4.2611 -2.6033 -2.1427 0
M  V30 42 H -2.6088 0.005 -2.0917 0
M  V30 43 H -4.3437 -0.1642 -2.2535 0
M  V30 44 H -4.0521 -1.2371 -4.5008 0
M  V30 45 H -2.2999 -1.1154 -4.3287 0
M  V30 46 H -2.4614 1.3718 -4.2309 0
M  V30 47 H -4.218 1.2735 -4.2889 0
M  V30 48 H -3.4385 1.8635 -6.4744 0
M  V30 49 H -4.1079 0.2379 -6.5573 0
M  V30 50 H -1.1158 0.88 -6.3258 0
M  V30 51 H -1.8082 -0.7317 -6.5253 0
M  V30 52 H -0.9922 0.132 -8.6817 0
M  V30 53 H -2.7523 -0.0659 -8.7388 0
M  V30 54 H -2.045 1.5507 -8.5492 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 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 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 18 19
M  V30 19 1 19 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 5 24
M  V30 24 1 5 25
M  V30 25 1 6 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 7 29
M  V30 29 1 8 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 15 43
M  V30 43 1 16 44
M  V30 44 1 16 45
M  V30 45 1 17 46
M  V30 46 1 17 47
M  V30 47 1 18 48
M  V30 48 1 18 49
M  V30 49 1 19 50
M  V30 50 1 19 51
M  V30 51 1 20 52
M  V30 52 1 20 53
M  V30 53 1 20 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04801

>  <SMILES>
CCCCCC\C=C/CCCCCCCCCC(O)=O

>  <SYNONYMS>
(Z)-11-octadecenoic acid; (Z)-octadec-11-enoic acid; Asclepic acid; cis-11-octadecenoic acid; cis-octadec-11-enoic acid; trans-11-Octadecensäure

$$$$
DB04802
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 O -1.601 -0.3048 -1.9062 0
M  V30 2 C -0.746 -0.937 -1.3053 0
M  V30 3 O -0.6674 -2.2791 -1.4684 0
M  V30 4 C 0.3432 -0.3636 -0.3775 0 CFG=2
M  V30 5 N 0.9623 -1.4626 0.4133 0
M  V30 6 C -0.2462 0.7533 0.5361 0 CFG=2
M  V30 7 N -0.72 1.9341 -0.2076 0
M  V30 8 C 0.7729 1.2578 1.5634 0
M  V30 9 H -1.3961 -2.4828 -2.0928 0
M  V30 10 H 1.125 0.0514 -1.0248 0
M  V30 11 H 1.1606 -2.226 -0.2406 0
M  V30 12 H 0.2519 -1.8502 1.0362 0
M  V30 13 H -1.1085 0.3479 1.0808 0
M  V30 14 H -1.391 1.6351 -0.9234 0
M  V30 15 H 0.0538 2.3616 -0.7156 0
M  V30 16 H 1.066 0.4634 2.2574 0
M  V30 17 H 0.3515 2.0685 2.1696 0
M  V30 18 H 1.6787 1.6364 1.0763 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 1 3 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 7 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
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>
DB04802

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

>  <SYNONYMS>
(2R,3R)-2,3-Diaminobutanoic acid

$$$$
DB04804
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 O -0.609 -2.2092 -1.2184 0
M  V30 2 C -0.267 -1.6809 -0.1703 0
M  V30 3 O -0.6934 -2.1679 1.0102 0
M  V30 4 C 0.6544 -0.467 -0.0336 0 CFG=1
M  V30 5 N 1.6304 -0.4624 -1.1715 0
M  V30 6 C -0.1733 0.8456 -0.0461 0 CFG=2
M  V30 7 N 0.7209 2.0136 -0.1688 0
M  V30 8 C -1.0245 1.0272 1.2075 0
M  V30 9 H -1.2499 -2.9389 0.7711 0
M  V30 10 H 1.2363 -0.5595 0.8907 0
M  V30 11 H 1.0896 -0.5649 -2.0351 0
M  V30 12 H 2.1841 -1.3183 -1.1132 0
M  V30 13 H -0.8372 0.8374 -0.9205 0
M  V30 14 H 1.48 1.7368 -0.8024 0
M  V30 15 H 0.2268 2.7772 -0.6258 0
M  V30 16 H -0.4126 0.9961 2.1158 0
M  V30 17 H -1.5511 1.9884 1.1884 0
M  V30 18 H -1.7873 0.2464 1.2846 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 1 3 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 7 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
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>
DB04804

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

>  <SYNONYMS>
(2S,3R)-2,3-Diaminobutanoic acid; L-threo-2,3-diamino-butyric acid; L-Threo-alpha,beta-diaminobutyric acid

$$$$
DB04806
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 Br 3.6152 -4.6852 1.4778 0
M  V30 2 C 2.4627 -3.3689 2.2183 0
M  V30 3 C 1.9924 -2.2797 1.4733 0
M  V30 4 C 2.0869 -3.5189 3.5529 0
M  V30 5 Cl 2.3861 -2.0132 -0.1762 0
M  V30 6 C 1.1351 -1.3212 2.0661 0
M  V30 7 C 1.239 -2.5947 4.1707 0
M  V30 8 C 0.7812 -1.513 3.4079 0
M  V30 9 C 0.4733 -0.1225 1.6465 0
M  V30 10 N -0.0508 -0.4779 3.7703 0
M  V30 11 O 0.5783 0.4065 0.4047 0
M  V30 12 C -0.2398 0.3732 2.7136 0
M  V30 13 C -0.3415 1.4376 0.0601 0 CFG=1
M  V30 14 O 0.1457 2.1616 -1.0994 0
M  V30 15 C -1.7569 0.9005 -0.2534 0 CFG=1
M  V30 16 C 0.2982 1.3176 -2.2574 0 CFG=1
M  V30 17 O -2.6624 2.0095 -0.4218 0
M  V30 18 C -1.7009 0.0138 -1.5084 0 CFG=2
M  V30 19 C -1.066 0.7575 -2.6902 0 CFG=2
M  V30 20 C 0.9498 2.1635 -3.356 0
M  V30 21 O -3.0098 -0.438 -1.881 0
M  V30 22 O -0.9516 -0.1562 -3.7876 0
M  V30 23 O 0.1164 3.272 -3.6925 0
M  V30 24 H 2.4503 -4.3646 4.1337 0
M  V30 25 H 0.9493 -2.7195 5.2103 0
M  V30 26 H -0.4589 -0.3639 4.689 0
M  V30 27 H -0.8652 1.2469 2.8379 0
M  V30 28 H -0.3865 2.2034 0.8429 0
M  V30 29 H -2.1564 0.3076 0.5751 0
M  V30 30 H 0.9928 0.4989 -2.032 0
M  V30 31 H -2.2907 2.6004 -1.0994 0
M  V30 32 H -1.1199 -0.8917 -1.2927 0
M  V30 33 H -1.7463 1.5572 -3.0074 0
M  V30 34 H 1.9095 2.5663 -3.0149 0
M  V30 35 H 1.1252 1.5776 -4.2627 0
M  V30 36 H -2.8934 -0.8776 -2.7456 0
M  V30 37 H -0.8495 0.3821 -4.5949 0
M  V30 38 H 0.0639 3.8142 -2.8821 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 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 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 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 7 8
M  V30 24 1 10 12
M  V30 25 1 18 19
M  V30 26 1 4 24
M  V30 27 1 7 25
M  V30 28 1 10 26
M  V30 29 1 12 27
M  V30 30 1 13 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04806

>  <SMILES>
OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O

>  <SYNONYMS>


$$$$
DB04807
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 -0.5684 1.2183 2.0311 0
M  V30 2 C -2.2739 0.545 2.1466 0 CFG=1
M  V30 3 C -0.8349 2.5276 0.7715 0
M  V30 4 O -2.8084 0.1711 0.8639 0
M  V30 5 C -2.404 -0.6336 3.138 0 CFG=2
M  V30 6 C 0.3984 2.6204 -0.1398 0 CFG=1
M  V30 7 C -2.1999 -0.9871 0.2894 0
M  V30 8 O -1.8985 -0.3379 4.4441 0
M  V30 9 C -1.7358 -1.8921 2.5779 0 CFG=2
M  V30 10 O 0.5216 1.3891 -0.8713 0
M  V30 11 C 0.2785 3.7786 -1.1412 0 CFG=1
M  V30 12 C -2.3091 -2.212 1.1961 0 CFG=2
M  V30 13 O -1.9798 -2.9891 3.4759 0
M  V30 14 C 1.7335 1.3168 -1.6214 0 CFG=1
M  V30 15 O 0.2012 5.037 -0.471 0
M  V30 16 C 1.5013 3.7769 -2.0668 0 CFG=1
M  V30 17 O -1.6115 -3.333 0.6446 0
M  V30 18 O 1.8592 0.0534 -2.2975 0
M  V30 19 C 1.7137 2.4059 -2.7116 0 CFG=1
M  V30 20 O 1.3228 4.7809 -3.0789 0
M  V30 21 C 1.7914 -1.0755 -1.5258 0
M  V30 22 O 2.9387 2.4406 -3.4615 0
M  V30 23 C 1.5278 -2.2535 -2.2327 0
M  V30 24 C 1.9583 -1.1292 -0.139 0
M  V30 25 C 1.3863 -3.4716 -1.562 0
M  V30 26 C 1.8199 -2.3424 0.5442 0
M  V30 27 C 1.521 -3.5084 -0.169 0
M  V30 28 N 1.3253 -4.7735 0.5501 0 CHG=1
M  V30 29 O 1.4445 -4.7626 1.7843 0
M  V30 30 O 1.0579 -5.7815 -0.1209 0 CHG=-1
M  V30 31 H -2.887 1.3713 2.523 0
M  V30 32 H -1.0118 3.4694 1.2995 0
M  V30 33 H -1.7169 2.2923 0.1692 0
M  V30 34 H -3.4722 -0.8503 3.274 0
M  V30 35 H 1.2888 2.768 0.4878 0
M  V30 36 H -1.1583 -0.7817 0.0222 0
M  V30 37 H -2.7084 -1.192 -0.6594 0
M  V30 38 H -1.8343 -1.2045 4.8939 0
M  V30 39 H -0.6464 -1.7804 2.542 0
M  V30 40 H -0.6326 3.672 -1.7434 0
M  V30 41 H -3.36 -2.5067 1.3088 0
M  V30 42 H -1.5931 -3.7726 3.0346 0
M  V30 43 H 2.6123 1.4559 -0.9769 0
M  V30 44 H 0.3033 5.7109 -1.1742 0
M  V30 45 H 2.3966 4.0795 -1.5086 0
M  V30 46 H -2.1051 -3.6146 -0.1475 0
M  V30 47 H 0.9126 2.209 -3.4352 0
M  V30 48 H 2.0564 4.6403 -3.7116 0
M  V30 49 H 3.0817 1.5306 -3.7882 0
M  V30 50 H 1.4092 -2.2193 -3.3136 0
M  V30 51 H 2.1741 -0.2413 0.4482 0
M  V30 52 H 1.1617 -4.3694 -2.1335 0
M  V30 53 H 1.9294 -2.3538 1.6272 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 5 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 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 18 21
M  V30 21 1 19 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 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 12
M  V30 31 1 16 19
M  V30 32 1 26 27
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 7 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 11 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 19 47
M  V30 50 1 20 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 26 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 5 6 9 11 12 14 16 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04807

>  <SMILES>
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](OC3=CC=C(C=C3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

>  <SYNONYMS>


$$$$
DB04808
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 O -0.552 -1.7357 -1.4989 0
M  V30 2 C -1.1908 -0.9913 -0.4666 0 CFG=2
M  V30 3 C 0.5918 -2.4855 -1.0519 0 CFG=1
M  V30 4 O -0.3138 -0.0278 0.1164 0
M  V30 5 C -1.6993 -1.9368 0.6518 0 CFG=2
M  V30 6 C 0.183 -3.4932 0.0344 0 CFG=2
M  V30 7 C 1.2162 -3.216 -2.2622 0
M  V30 8 C -0.0707 1.1132 -0.7211 0 CFG=1
M  V30 9 N -2.3517 -1.2463 1.7961 0
M  V30 10 C -0.5166 -2.7609 1.1822 0 CFG=2
M  V30 11 O 1.3171 -4.1953 0.5533 0
M  V30 12 N 1.7048 -2.2926 -3.2958 0
M  V30 13 C -1.1618 2.1926 -0.5202 0 CFG=2
M  V30 14 C 1.3341 1.6531 -0.3519 0 CFG=1
M  V30 15 O -0.9816 -3.7269 2.1412 0
M  V30 16 O -1.1055 3.1887 -1.5461 0
M  V30 17 C -1.113 2.8534 0.8762 0 CFG=1
M  V30 18 N 1.789 2.6934 -1.2967 0
M  V30 19 C 1.3425 2.1787 1.0962 0
M  V30 20 O -1.6652 1.9644 1.862 0
M  V30 21 C 0.3031 3.2855 1.3415 0 CFG=1
M  V30 22 N 0.7595 4.5354 0.7004 0
M  V30 23 H -2.0576 -0.4882 -0.9091 0
M  V30 24 H 1.3473 -1.7951 -0.6534 0
M  V30 25 H -2.437 -2.6308 0.2288 0
M  V30 26 H -0.4982 -4.2462 -0.3814 0
M  V30 27 H 2.0532 -3.8426 -1.9365 0
M  V30 28 H 0.466 -3.8656 -2.7268 0
M  V30 29 H -0.0461 0.8009 -1.7739 0
M  V30 30 H -3.1987 -0.79 1.4565 0
M  V30 31 H -1.7379 -0.4631 2.0648 0
M  V30 32 H 0.2055 -2.1283 1.7143 0
M  V30 33 H 0.9872 -4.6391 1.3619 0
M  V30 34 H 2.1944 -2.8223 -4.0143 0
M  V30 35 H 2.3833 -1.6517 -2.8888 0
M  V30 36 H -2.1442 1.7183 -0.6199 0
M  V30 37 H 2.0437 0.8178 -0.4072 0
M  V30 38 H -1.6352 -3.2294 2.6776 0
M  V30 39 H -0.1577 3.3054 -1.772 0
M  V30 40 H -1.7565 3.7432 0.8756 0
M  V30 41 H 1.6136 3.6116 -0.8537 0
M  V30 42 H 2.8088 2.6551 -1.3488 0
M  V30 43 H 2.3473 2.5367 1.3585 0
M  V30 44 H 1.1401 1.346 1.7826 0
M  V30 45 H -2.633 2.0142 1.7645 0
M  V30 46 H 0.2654 3.4742 2.4222 0
M  V30 47 H 0.0296 5.2453 0.7955 0
M  V30 48 H 1.5571 4.8993 1.2262 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 21 22
M  V30 22 1 6 10
M  V30 23 1 19 21
M  V30 24 1 2 23
M  V30 25 1 3 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 7 28
M  V30 30 1 8 29
M  V30 31 1 9 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 12 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 16 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 22 47
M  V30 49 1 22 48
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>
DB04808

>  <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

>  <SYNONYMS>
2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-α-D-glucopyranosyl)-D-streptamin; 4-O-(2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl)-2-deoxy-D-streptamine; Dekamycin V; Nebramycin X; Negamicin; Neomycin A

$$$$
DB04812
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 -6.2731 1.057 4.5593 0
M  V30 2 C -4.9384 0.8328 3.4981 0
M  V30 3 C -5.1541 0.7304 2.1259 0
M  V30 4 C -3.6479 0.7545 4.0144 0
M  V30 5 C -4.0686 0.5479 1.2621 0
M  V30 6 C -2.5646 0.5722 3.149 0
M  V30 7 C -2.7591 0.4664 1.7621 0
M  V30 8 C -1.6052 0.2762 0.8854 0
M  V30 9 O -1.8624 0.1798 -0.4603 0
M  V30 10 N -0.3266 0.1819 1.2077 0
M  V30 11 C -0.6305 0.0104 -1.0195 0
M  V30 12 C 0.3027 0.0125 0.0014 0
M  V30 13 C -0.3303 -0.1412 -2.3656 0
M  V30 14 C 1.658 -0.1475 -0.3174 0
M  V30 15 C 1.0284 -0.3001 -2.6712 0
M  V30 16 C 2.0242 -0.304 -1.6729 0
M  V30 17 C 3.483 -0.4808 -2.0675 0 CFG=2
M  V30 18 C 4.0859 -1.7337 -1.4583 0
M  V30 19 C 4.32 0.7491 -1.7091 0
M  V30 20 O 4.813 -1.8011 -0.4805 0
M  V30 21 O 3.7247 -2.8571 -2.1139 0
M  V30 22 H -6.1607 0.7912 1.7205 0
M  V30 23 H -3.4747 0.8339 5.0844 0
M  V30 24 H -4.2579 0.4702 0.1932 0
M  V30 25 H -1.5586 0.5122 3.5633 0
M  V30 26 H -1.0996 -0.138 -3.1273 0
M  V30 27 H 2.3953 -0.1508 0.4796 0
M  V30 28 H 1.3077 -0.4263 -3.7172 0
M  V30 29 H 3.5584 -0.5988 -3.1571 0
M  V30 30 H 4.3523 0.9256 -0.6281 0
M  V30 31 H 5.3545 0.6229 -2.0475 0
M  V30 32 H 3.9157 1.6502 -2.1834 0
M  V30 33 H 4.1472 -3.5777 -1.6008 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 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 6 7
M  V30 22 2 11 12
M  V30 23 1 15 16
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 17 29
M  V30 32 1 19 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04812

>  <SMILES>
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

>  <SYNONYMS>
(±)-benoxaprofen; (1)-2-(4-Chlorophenyl)benzoxazole-5-propionic acid; 2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid; 2-(4-chlorophenyl)-α-methyl-5-benzoxazoleacetic acid; 2-(p-chlorophenyl)-α-methyl-5-benzoxazoleacetic acid; Benoxaprofen; Benoxaprofene; Benoxaprofeno; Benoxaprofenum; DL-benoxaprofen

$$$$
DB04813
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 0.0 3.2314 2.7069 0
M  V30 2 C -0.8663 1.8271 2.1987 0
M  V30 3 C -0.8619 1.4116 0.8609 0
M  V30 4 C -1.5951 1.1186 3.1526 0
M  V30 5 O -0.1912 2.1716 -0.0624 0
M  V30 6 C -1.564 0.2579 0.4754 0
M  V30 7 C -2.3262 0.0013 2.762 0
M  V30 8 S -1.5636 -0.3792 -1.2005 0
M  V30 9 C -2.3209 -0.4278 1.4341 0
M  V30 10 Cl -3.2465 -0.8656 3.9291 0
M  V30 11 C 0.1801 -0.5966 -1.5571 0
M  V30 12 C 1.0375 -1.3747 -0.7622 0
M  V30 13 C 0.696 0.0313 -2.698 0
M  V30 14 O 0.5566 -2.089 0.3048 0
M  V30 15 C 2.401 -1.463 -1.0715 0
M  V30 16 C 2.0541 -0.0721 -3.002 0
M  V30 17 Cl 3.4835 -2.398 -0.1046 0
M  V30 18 C 2.9121 -0.8069 -2.1899 0
M  V30 19 Cl 2.6729 0.7223 -4.3971 0
M  V30 20 H -1.6016 1.4438 4.1897 0
M  V30 21 H -0.4986 1.9114 -0.9472 0
M  V30 22 H -2.9019 -1.305 1.1569 0
M  V30 23 H 0.048 0.6126 -3.3507 0
M  V30 24 H -0.4112 -2.1357 0.2247 0
M  V30 25 H 3.9691 -0.8789 -2.4317 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 8 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 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 7 9
M  V30 20 1 16 18
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 9 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 18 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04813

>  <SMILES>
OC1=C(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl

>  <SYNONYMS>
2-Hydroxy-3,5-dichlorophenyl sulfide; 2-Hydroxy-3,5-dichlorophenyl sulphide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide; 2,2'-sulfanediylbis(4,6-dichlorophenol); 2,2'-Thiobis(4,6-dichlorophenol); Bis(3,5-dichloro-2-hydroxyphenyl) sulfide; Bithionol; Bithionol sulfide; Bithionolate; Bithionolum; Bitionol

$$$$
DB04814
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 I -0.7493 0.333 -1.7492 0
M  V30 2 C 0.5133 0.1273 -0.0223 0
M  V30 3 C -0.077 0.0348 1.2597 0
M  V30 4 C 1.9194 0.0482 -0.1804 0
M  V30 5 N -1.4736 0.1343 1.4389 0
M  V30 6 C 0.7414 -0.1742 2.3798 0
M  V30 7 C 2.712 -0.1075 0.9761 0
M  V30 8 C 2.5448 0.1283 -1.5145 0
M  V30 9 C -2.114 1.3637 1.4461 0
M  V30 10 I -0.039 -0.395 4.3211 0
M  V30 11 C 2.128 -0.2325 2.2416 0
M  V30 12 I 4.8251 -0.1552 0.9286 0
M  V30 13 C 2.9227 -0.9269 -2.2663 0
M  V30 14 O -1.5506 2.4377 1.2658 0
M  V30 15 C -3.6012 1.2315 1.7186 0
M  V30 16 C 3.5552 -0.5802 -3.5635 0
M  V30 17 C 2.7972 -2.3798 -1.8797 0
M  V30 18 C -4.3218 2.5752 1.6721 0
M  V30 19 O 3.5968 0.5211 -4.0821 0
M  V30 20 O 4.1286 -1.6388 -4.1576 0
M  V30 21 C 1.7272 -3.1163 -2.6757 0
M  V30 22 C -5.8097 2.4193 1.9401 0
M  V30 23 H -1.9642 -0.6817 1.7825 0
M  V30 24 H 2.6854 1.1495 -1.8719 0
M  V30 25 H 2.7559 -0.3659 3.1201 0
M  V30 26 H -3.7278 0.7713 2.7058 0
M  V30 27 H -4.0275 0.5509 0.9719 0
M  V30 28 H 2.5576 -2.4869 -0.8161 0
M  V30 29 H 3.7631 -2.883 -2.0075 0
M  V30 30 H -3.8903 3.2572 2.4145 0
M  V30 31 H -4.1777 3.0429 0.6909 0
M  V30 32 H 4.5037 -1.2614 -4.9802 0
M  V30 33 H 1.6857 -4.1651 -2.3642 0
M  V30 34 H 1.9303 -3.0958 -3.7506 0
M  V30 35 H 0.7381 -2.6801 -2.5083 0
M  V30 36 H -6.306 3.3941 1.9024 0
M  V30 37 H -6.2772 1.771 1.1921 0
M  V30 38 H -5.9869 1.9861 2.9297 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 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 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 1 18 22
M  V30 22 1 7 11
M  V30 23 1 5 23
M  V30 24 1 8 24
M  V30 25 1 11 25
M  V30 26 1 15 26
M  V30 27 1 15 27
M  V30 28 1 17 28
M  V30 29 1 17 29
M  V30 30 1 18 30
M  V30 31 1 18 31
M  V30 32 1 20 32
M  V30 33 1 21 33
M  V30 34 1 21 34
M  V30 35 1 21 35
M  V30 36 1 22 36
M  V30 37 1 22 37
M  V30 38 1 22 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04814

>  <SMILES>
CCCC(=O)NC1=C(I)C=C(I)C(\C=C(/CC)C(O)=O)=C1I

>  <SYNONYMS>
2-(3-Butyramido-3,4,6-triiodophenylmethylene)butyric acid; Bunamiodilo; Bunamiodylum

$$$$
DB04815
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 I -1.0195 -3.4013 -2.5502 0
M  V30 2 C -0.6093 -1.6346 -1.5102 0
M  V30 3 C -0.0591 -1.6515 -0.2236 0
M  V30 4 C -0.896 -0.424 -2.1256 0
M  V30 5 O 0.227 -2.8527 0.3912 0
M  V30 6 C 0.2183 -0.4683 0.4793 0
M  V30 7 C -0.6298 0.7661 -1.4485 0
M  V30 8 N 0.7505 -0.5229 1.722 0
M  V30 9 C -0.0727 0.7668 -0.145 0
M  V30 10 Cl -1.015 2.2371 -2.2824 0
M  V30 11 C 1.0103 0.6233 2.3822 0
M  V30 12 C 0.2169 1.942 0.5861 0
M  V30 13 C 0.7632 1.8722 1.861 0
M  V30 14 H -1.3238 -0.3937 -3.1247 0
M  V30 15 H -0.0171 -3.5738 -0.2126 0
M  V30 16 H 1.4365 0.4991 3.3735 0
M  V30 17 H 0.0186 2.926 0.1674 0
M  V30 18 H 0.988 2.7683 2.4279 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>
DB04815

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

>  <SYNONYMS>
5-Chlor-7-jod-8-hydroxy-chinolin; 5-Chloro-7-iodo-8-hydroxyquinoline; 5-Chloro-7-iodo-8-quinolinol; 5-chloro-7-iodoquinolin-8-ol; 5-Chloro-8-hydroxy-7-iodoquinoline; 7-Iodo-5-chloro-8-hydroxyquinoline; 7-Iodo-5-chloroxine; Chloroiodoquin; Clioquinol; Clioquinolum; Iodochlorhydroxyquin; Iodochlorhydroxyquinoline; Iodochlorohydroxyquin; Iodochloroxyquinoline

$$$$
DB04816
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 O 1.7053 -0.487 1.6241 0
M  V30 2 C 0.8375 -0.246 0.7902 0
M  V30 3 C -0.5607 -0.1773 1.2657 0
M  V30 4 C 1.1413 -0.0264 -0.6484 0
M  V30 5 C -0.8714 -0.3811 2.6194 0
M  V30 6 C -1.5931 0.0922 0.371 0
M  V30 7 C 2.4497 -0.0795 -1.1569 0
M  V30 8 C 0.0923 0.2429 -1.5319 0
M  V30 9 O 0.0749 -0.6514 3.5722 0
M  V30 10 C -2.1896 -0.3163 3.0677 0
M  V30 11 C -1.3031 0.3112 -1.0558 0
M  V30 12 C -2.9213 0.1581 0.8193 0
M  V30 13 O 3.5109 -0.3389 -0.3374 0
M  V30 14 C 2.6999 0.132 -2.5168 0
M  V30 15 C 0.3438 0.4552 -2.8966 0
M  V30 16 C -3.2172 -0.0462 2.1669 0
M  V30 17 O -2.2139 0.5484 -1.8412 0
M  V30 18 C 1.6458 0.3995 -3.3863 0
M  V30 19 H 0.9544 -0.669 3.1272 0
M  V30 20 H -2.4118 -0.4769 4.1201 0
M  V30 21 H -3.729 0.3689 0.1198 0
M  V30 22 H 4.3402 -0.3407 -0.8411 0
M  V30 23 H 3.7107 0.0919 -2.9142 0
M  V30 24 H -0.4768 0.6649 -3.5817 0
M  V30 25 H -4.2465 0.0048 2.5143 0
M  V30 26 H 1.8365 0.5646 -4.4444 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 2 11 17
M  V30 17 2 14 18
M  V30 18 1 8 11
M  V30 19 1 12 16
M  V30 20 1 15 18
M  V30 21 1 9 19
M  V30 22 1 10 20
M  V30 23 1 12 21
M  V30 24 1 13 22
M  V30 25 1 14 23
M  V30 26 1 15 24
M  V30 27 1 16 25
M  V30 28 1 18 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04816

>  <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

>  <SYNONYMS>
1,8-dihydroxy-9,10-anthracenedione; 1,8-dihydroxy-9,10-anthraquinone; 1,8-dihydroxyanthra-9,10-quinone; 1,8-Dihydroxyanthrachinon; 1,8-Dihydroxyanthraquinone; Chrysazin; Danthron; Dantron; Dantrona; Dantrone; Dantronum

$$$$
DB04817
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 S -3.9467 1.69 2.3343 0
M  V30 2 O -4.3633 1.1627 3.6173 0
M  V30 3 O -4.5338 2.8915 1.7837 0
M  V30 4 O -4.1956 0.4895 1.2804 0
M  V30 5 C -2.1078 1.7768 2.2703 0
M  V30 6 N -1.4148 1.7627 0.9572 0
M  V30 7 C -0.454 0.8144 0.6178 0
M  V30 8 C -1.9686 2.6806 -0.0418 0
M  V30 9 C -0.2841 0.2762 -0.8024 0
M  V30 10 C 0.4923 0.1588 1.3259 0
M  V30 11 O -0.9354 0.6404 -1.7713 0
M  V30 12 N 0.7514 -0.6578 -0.7521 0
M  V30 13 N 1.2277 -0.7456 0.5601 0
M  V30 14 C 0.8338 0.355 2.7682 0
M  V30 15 C 1.4688 -1.1327 -1.8642 0
M  V30 16 C 1.6777 -2.0423 1.0506 0
M  V30 17 C 2.8672 -1.0643 -1.902 0
M  V30 18 C 0.7817 -1.6641 -2.9608 0
M  V30 19 C 3.5684 -1.5384 -3.0128 0
M  V30 20 C 1.4833 -2.1381 -4.0716 0
M  V30 21 C 2.8758 -2.0779 -4.0955 0
M  V30 22 H -4.646 -0.245 1.7468 0
M  V30 23 H -1.7977 0.9195 2.8769 0
M  V30 24 H -1.837 2.6894 2.8129 0
M  V30 25 H -2.3389 3.5954 0.4331 0
M  V30 26 H -1.1995 2.9983 -0.7543 0
M  V30 27 H -2.7916 2.2102 -0.5886 0
M  V30 28 H 1.9206 0.3703 2.9054 0
M  V30 29 H 0.4203 -0.4566 3.3747 0
M  V30 30 H 0.4614 1.3071 3.1565 0
M  V30 31 H 2.371 -2.5307 0.3605 0
M  V30 32 H 2.2048 -1.9356 2.0044 0
M  V30 33 H 0.822 -2.709 1.2038 0
M  V30 34 H 3.4161 -0.625 -1.0732 0
M  V30 35 H -0.305 -1.708 -2.9592 0
M  V30 36 H 4.6532 -1.4776 -3.0364 0
M  V30 37 H 0.9403 -2.5464 -4.92 0
M  V30 38 H 3.4202 -2.4418 -4.9631 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 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 10 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 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 12 13
M  V30 22 1 20 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 8 26
M  V30 28 1 8 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 16 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 20 37
M  V30 39 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04817

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

>  <SYNONYMS>
metamizol

$$$$
DB04818
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 0.5447 -1.3233 1.479 0
M  V30 2 C -0.1991 -0.4805 0.9829 0
M  V30 3 N -0.5163 -0.4497 -0.3686 0
M  V30 4 C -0.8366 0.5531 1.8393 0
M  V30 5 N 0.0499 -1.4146 -1.2331 0
M  V30 6 C -1.0136 0.2662 3.1936 0
M  V30 7 C -1.2285 1.7964 1.3413 0
M  V30 8 C 1.2064 -0.8668 -1.9642 0
M  V30 9 C -1.602 1.2289 3.9914 0
M  V30 10 C -1.8061 2.6923 2.2242 0
M  V30 11 C 1.9617 -2.0219 -2.6232 0
M  V30 12 C 0.7541 0.1362 -3.0263 0
M  V30 13 N -2.0076 2.4324 3.5331 0
M  V30 14 H -1.2345 0.1637 -0.7403 0
M  V30 15 H 0.3901 -2.1769 -0.6286 0
M  V30 16 H -0.7025 -0.6841 3.6155 0
M  V30 17 H -1.0718 2.0896 0.3109 0
M  V30 18 H 1.8914 -0.37 -1.2653 0
M  V30 19 H -1.7672 1.0552 5.0512 0
M  V30 20 H -2.1269 3.6774 1.8957 0
M  V30 21 H 2.8357 -1.6502 -3.1691 0
M  V30 22 H 2.32 -2.7363 -1.8736 0
M  V30 23 H 1.3276 -2.5649 -3.3332 0
M  V30 24 H 0.0555 -0.3198 -3.7368 0
M  V30 25 H 1.6134 0.5092 -3.5943 0
M  V30 26 H 0.2598 1.0028 -2.5742 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 8 12
M  V30 12 2 9 13
M  V30 13 1 10 13
M  V30 14 1 3 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 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 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>
DB04818

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

>  <SYNONYMS>
Iproniazid; Iproniazida; Iproniazide; Iproniazidum

$$$$
DB04819
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 -2.3901 1.1148 -2.0712 0
M  V30 2 C -0.7904 1.6758 -1.8178 0
M  V30 3 C -3.0644 2.5666 -1.4709 0
M  V30 4 C -0.7831 2.9543 -1.2902 0
M  V30 5 C 0.3907 0.8056 -2.1689 0
M  V30 6 C -2.0967 3.467 -1.0873 0
M  V30 7 N 0.765 -0.198 -1.1651 0
M  V30 8 C 0.4158 -1.5174 -1.3881 0
M  V30 9 C 1.3937 0.2754 0.0712 0
M  V30 10 N -0.2917 -1.8153 -2.5009 0
M  V30 11 C 0.7808 -2.5491 -0.5197 0
M  V30 12 C 0.3942 0.3465 1.2508 0
M  V30 13 C -0.6515 -3.0962 -2.7421 0
M  V30 14 C 0.407 -3.8697 -0.782 0
M  V30 15 N 0.9824 0.8965 2.4937 0
M  V30 16 C -0.3292 -4.1527 -1.9179 0
M  V30 17 C 1.9177 -0.0454 3.112 0
M  V30 18 C -0.0871 1.2215 3.4429 0
M  V30 19 H -4.1379 2.6882 -1.429 0
M  V30 20 H 0.1256 3.4941 -1.0525 0
M  V30 21 H 0.2451 0.3751 -3.1685 0
M  V30 22 H 1.2565 1.4689 -2.3101 0
M  V30 23 H -2.32 4.4453 -0.68 0
M  V30 24 H 1.8098 1.279 -0.0885 0
M  V30 25 H 2.258 -0.3529 0.3111 0
M  V30 26 H 1.3634 -2.357 0.3727 0
M  V30 27 H -0.4338 0.9948 0.9417 0
M  V30 28 H -0.0515 -0.6368 1.4445 0
M  V30 29 H -1.2261 -3.2472 -3.6509 0
M  V30 30 H 0.6941 -4.6638 -0.0993 0
M  V30 31 H -0.64 -5.1626 -2.1557 0
M  V30 32 H 2.7802 -0.2307 2.4648 0
M  V30 33 H 1.4447 -1.0065 3.3444 0
M  V30 34 H 2.322 0.3704 4.0423 0
M  V30 35 H -0.6764 0.3398 3.7201 0
M  V30 36 H -0.7644 1.9716 3.019 0
M  V30 37 H 0.3288 1.6607 4.3567 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 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 4 6
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 5 22
M  V30 24 1 6 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 12 28
M  V30 30 1 13 29
M  V30 31 1 14 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 END CTAB
M  END
>  <DATABASE_ID>
DB04819

>  <SMILES>
CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1

>  <SYNONYMS>
2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine; Methypyrilene; N-(α-pyridyl)-N-(α-thenyl)-N',N'-dimethylethylenediamine; N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine; N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine; Thenylpyramine

$$$$
DB04820
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 4.0993 -1.0236 0.1574 0
M  V30 2 C 4.0607 -0.6576 -1.0151 0
M  V30 3 N 3.1264 0.2522 -1.4927 0
M  V30 4 C 5.0597 -1.1611 -1.9923 0
M  V30 5 N 2.1528 0.7634 -0.6066 0
M  V30 6 C 6.2977 -1.5847 -1.5072 0
M  V30 7 C 4.7864 -1.2509 -3.3577 0
M  V30 8 C 0.8437 0.1502 -0.8799 0
M  V30 9 C 7.2255 -2.0565 -2.416 0
M  V30 10 C 5.7826 -1.741 -4.184 0
M  V30 11 C -0.1911 0.6672 0.1127 0
M  V30 12 N 6.9959 -2.1361 -3.7441 0
M  V30 13 C -1.558 0.0792 -0.1635 0
M  V30 14 O -1.7997 -0.6763 -1.0981 0
M  V30 15 N -2.5107 0.4849 0.7413 0
M  V30 16 C -3.8764 0.0285 0.6421 0
M  V30 17 C -4.7148 0.612 1.7467 0
M  V30 18 C -4.8218 -0.0447 2.9808 0
M  V30 19 C -5.3588 1.8457 1.5752 0
M  V30 20 C -5.5739 0.5127 4.0161 0
M  V30 21 C -6.1105 2.4014 2.6118 0
M  V30 22 C -6.2189 1.7344 3.8307 0
M  V30 23 H 3.1792 0.6403 -2.4294 0
M  V30 24 H 2.4489 0.4877 0.3414 0
M  V30 25 H 6.5333 -1.5458 -0.4483 0
M  V30 26 H 3.8261 -0.9829 -3.7807 0
M  V30 27 H 0.532 0.395 -1.903 0
M  V30 28 H 0.9143 -0.9426 -0.8084 0
M  V30 29 H 8.2061 -2.3944 -2.0925 0
M  V30 30 H 5.6262 -1.8394 -5.255 0
M  V30 31 H 0.0973 0.4054 1.1381 0
M  V30 32 H -0.2702 1.7595 0.0505 0
M  V30 33 H -2.2638 1.1127 1.4959 0
M  V30 34 H -4.2722 0.3134 -0.34 0
M  V30 35 H -3.8853 -1.0671 0.683 0
M  V30 36 H -4.3191 -0.9964 3.1412 0
M  V30 37 H -5.2782 2.38 0.6307 0
M  V30 38 H -5.6564 -0.0058 4.968 0
M  V30 39 H -6.6115 3.3556 2.4686 0
M  V30 40 H -6.8054 2.1673 4.6372 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 2 13 14
M  V30 14 1 13 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 10 12
M  V30 23 1 21 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 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 15 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 18 36
M  V30 38 1 19 37
M  V30 39 1 20 38
M  V30 40 1 21 39
M  V30 41 1 22 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04820

>  <SMILES>
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

>  <SYNONYMS>
1-(2-(Benzylcarbamoyl)ethyl)-2-isonicotinoylhydrazine; 2-(2-(Benzylcarbamoyl)ethyl)hydrazide isonicotinic acid; 2-(2-(Benzylcarbamyl)ethyl)hydrazide isonicotinic acid; BEIH; Isonicotinic acid 2-((2-benzylcarbamoyl)ethyl)hydrazide; Isonicotinic acid, 2-(2-(benzylcarbamoyl)ethyl)hydrazide; N-(2-(Benzylcarbamyl)ethylamino)isonicotinamide; N-benzyl-beta-(isonicotinoylhydrazine)propionamide; N-benzyl-beta-(isonicotinylhydrazino)propionamide; N-Isonicotinoyl-N'(beta-N-benzylcarboxamidoethyl)hydrazine; Nialamida; Nialamide; Nialamidum

$$$$
DB04821
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 N 0.8726 0.2379 -1.8252 0
M  V30 2 C 1.8043 0.9046 -0.8987 0
M  V30 3 C 0.6413 -1.1485 -1.3928 0
M  V30 4 C 1.3879 0.2799 -3.1911 0
M  V30 5 C 1.4354 0.7835 0.5692 0
M  V30 6 C -0.0411 -1.2272 -0.0034 0 CFG=1
M  V30 7 C 2.0022 1.6534 1.5267 0
M  V30 8 C 0.5713 -0.2542 0.9972 0
M  V30 9 C -1.5601 -1.1066 -0.106 0
M  V30 10 N 2.9359 2.6287 1.193 0
M  V30 11 C 1.7058 1.4607 2.8837 0
M  V30 12 C 0.2722 -0.3991 2.3618 0
M  V30 13 C -2.3717 -2.2221 0.1588 0
M  V30 14 C -2.1785 0.1004 -0.4672 0
M  V30 15 C 0.8379 0.4541 3.3001 0
M  V30 16 C -3.7622 -2.13 0.0665 0
M  V30 17 C -3.5686 0.1907 -0.559 0
M  V30 18 C -4.36 -0.9239 -0.2922 0
M  V30 19 H 1.8151 1.9665 -1.1705 0
M  V30 20 H 2.8213 0.5077 -1.0196 0
M  V30 21 H 1.6024 -1.681 -1.3479 0
M  V30 22 H 0.0245 -1.6798 -2.1297 0
M  V30 23 H 1.5342 1.3161 -3.5157 0
M  V30 24 H 2.3411 -0.2512 -3.2927 0
M  V30 25 H 0.6689 -0.1674 -3.8863 0
M  V30 26 H 0.1882 -2.2334 0.378 0
M  V30 27 H 3.0714 2.9103 0.2338 0
M  V30 28 H 3.2372 3.2805 1.9057 0
M  V30 29 H 2.1549 2.104 3.636 0
M  V30 30 H -0.4035 -1.1838 2.6949 0
M  V30 31 H -1.9266 -3.1733 0.4409 0
M  V30 32 H -1.5759 0.9818 -0.6786 0
M  V30 33 H 0.6107 0.3325 4.3554 0
M  V30 34 H -4.379 -3.0 0.2751 0
M  V30 35 H -4.0305 1.1337 -0.8388 0
M  V30 36 H -5.4418 -0.8517 -0.3636 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 6 9
M  V30 9 1 7 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 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 6 8
M  V30 19 1 12 15
M  V30 20 1 17 18
M  V30 21 1 2 19
M  V30 22 1 2 20
M  V30 23 1 3 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 10 27
M  V30 30 1 10 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 15 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 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>
DB04821

>  <SMILES>
CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

>  <SYNONYMS>
(+-)-nomifensin; (+-)-nomifensine; 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine; 8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline; D,L-nomifensine; Nomifensin; Nomifensina; Nomifensine; Nomifensinum

$$$$
DB04822
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 -1.5623 -0.3904 3.2049 0
M  V30 2 C -1.7698 0.2337 2.1704 0
M  V30 3 O -0.9588 1.2217 1.6968 0
M  V30 4 C -2.9952 0.0262 1.2421 0
M  V30 5 C 0.2941 1.3772 2.3853 0
M  V30 6 C -2.5027 -0.2187 -0.2091 0
M  V30 7 C -3.879 1.3064 1.3886 0
M  V30 8 C -3.7599 -1.2481 1.725 0
M  V30 9 C 1.3026 1.9705 1.4065 0
M  V30 10 C -3.025 0.4641 -1.3209 0
M  V30 11 C -1.4922 -1.1731 -0.4496 0
M  V30 12 C -4.3747 1.6086 2.8017 0
M  V30 13 C -5.0571 -1.5565 0.9831 0
M  V30 14 O 1.6388 0.9763 0.4364 0
M  V30 15 C -2.5543 0.208 -2.6133 0
M  V30 16 C -1.0205 -1.4246 -1.7399 0
M  V30 17 C 2.4803 1.4921 -0.5938 0
M  V30 18 C -1.5525 -0.7342 -2.8228 0
M  V30 19 C 2.8127 0.3876 -1.6142 0
M  V30 20 N 3.6085 -0.7464 -1.1003 0
M  V30 21 C 4.9559 -0.3725 -0.6596 0
M  V30 22 C 3.6073 -1.8861 -2.0278 0
M  V30 23 C 5.0263 -0.3421 0.8625 0
M  V30 24 C 4.227 -1.6345 -3.4001 0
M  V30 25 H 0.6629 0.412 2.7508 0
M  V30 26 H 0.1363 2.0614 3.2249 0
M  V30 27 H -3.3183 2.1843 1.0399 0
M  V30 28 H -4.7634 1.238 0.7445 0
M  V30 29 H -3.1085 -2.129 1.6491 0
M  V30 30 H -3.9949 -1.1646 2.7937 0
M  V30 31 H 0.8696 2.8408 0.9004 0
M  V30 32 H 2.2117 2.2673 1.9401 0
M  V30 33 H -3.8077 1.2092 -1.2152 0
M  V30 34 H -1.044 -1.7285 0.3733 0
M  V30 35 H -5.0354 0.8218 3.1758 0
M  V30 36 H -4.9487 2.5415 2.7986 0
M  V30 37 H -3.5471 1.7352 3.5054 0
M  V30 38 H -5.7982 -0.7638 1.1169 0
M  V30 39 H -4.8886 -1.7008 -0.0876 0
M  V30 40 H -5.4947 -2.4811 1.3747 0
M  V30 41 H -2.9732 0.7495 -3.4576 0
M  V30 42 H -0.2305 -2.1555 -1.8914 0
M  V30 43 H 3.3893 1.9239 -0.1624 0
M  V30 44 H 1.9429 2.2934 -1.1154 0
M  V30 45 H -1.1858 -0.9285 -3.8265 0
M  V30 46 H 1.8545 -0.0031 -1.9794 0
M  V30 47 H 3.3229 0.852 -2.4669 0
M  V30 48 H 5.7039 -1.1015 -0.9963 0
M  V30 49 H 5.2716 0.5923 -1.0745 0
M  V30 50 H 4.1243 -2.7303 -1.5536 0
M  V30 51 H 2.5744 -2.2296 -2.167 0
M  V30 52 H 6.0422 -0.0905 1.1843 0
M  V30 53 H 4.7748 -1.3206 1.286 0
M  V30 54 H 4.3484 0.3988 1.2944 0
M  V30 55 H 4.2278 -2.5633 -3.9805 0
M  V30 56 H 5.263 -1.2912 -3.3234 0
M  V30 57 H 3.6583 -0.8936 -3.9701 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 9 14
M  V30 14 1 10 15
M  V30 15 2 11 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 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 16 18
M  V30 25 1 5 25
M  V30 26 1 5 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 8 30
M  V30 31 1 9 31
M  V30 32 1 9 32
M  V30 33 1 10 33
M  V30 34 1 11 34
M  V30 35 1 12 35
M  V30 36 1 12 36
M  V30 37 1 12 37
M  V30 38 1 13 38
M  V30 39 1 13 39
M  V30 40 1 13 40
M  V30 41 1 15 41
M  V30 42 1 16 42
M  V30 43 1 17 43
M  V30 44 1 17 44
M  V30 45 1 18 45
M  V30 46 1 19 46
M  V30 47 1 19 47
M  V30 48 1 21 48
M  V30 49 1 21 49
M  V30 50 1 22 50
M  V30 51 1 22 51
M  V30 52 1 23 52
M  V30 53 1 23 53
M  V30 54 1 23 54
M  V30 55 1 24 55
M  V30 56 1 24 56
M  V30 57 1 24 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04822

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

>  <SYNONYMS>
2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate; Oxeladin; Oxeladina; Oxeladine; Oxeladinum

$$$$
DB04823
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 1.8525 -1.2884 -2.0137 0
M  V30 2 C 1.5546 -1.1768 -0.8322 0
M  V30 3 N 2.2039 -1.8546 0.194 0
M  V30 4 C 0.3985 -0.2975 -0.1888 0
M  V30 5 C 1.6237 -1.5955 1.4214 0
M  V30 6 C 0.7465 1.1833 -0.4925 0
M  V30 7 C -1.0084 -0.7122 -0.6907 0
M  V30 8 C 0.5542 -0.7106 1.2815 0
M  V30 9 C 1.9963 -2.1308 2.6374 0
M  V30 10 C 1.2545 2.0691 0.4768 0
M  V30 11 C 0.5917 1.6742 -1.8069 0
M  V30 12 C -2.1098 0.1528 -0.5156 0
M  V30 13 C -1.2536 -1.9703 -1.2741 0
M  V30 14 C -0.1953 -0.3509 2.3952 0
M  V30 15 C 1.2522 -1.7608 3.7593 0
M  V30 16 C 1.5649 3.3953 0.1544 0
M  V30 17 C 0.9006 2.9976 -2.1286 0
M  V30 18 C -3.392 -0.2144 -0.9299 0
M  V30 19 C -2.5381 -2.3375 -1.6902 0
M  V30 20 C 0.1634 -0.8804 3.6389 0
M  V30 21 C 1.3814 3.8487 -1.1455 0
M  V30 22 C -3.596 -1.4545 -1.5157 0
M  V30 23 O 1.6717 5.1326 -1.4994 0
M  V30 24 O -4.862 -1.774 -1.9071 0
M  V30 25 H 2.9815 -2.4746 0.0257 0
M  V30 26 H 2.8293 -2.8186 2.727 0
M  V30 27 H 1.4295 1.7479 1.5006 0
M  V30 28 H 0.2308 1.0195 -2.6002 0
M  V30 29 H -1.9788 1.131 -0.0562 0
M  V30 30 H -0.4507 -2.6902 -1.4189 0
M  V30 31 H -1.0411 0.3247 2.3123 0
M  V30 32 H 1.511 -2.1629 4.7364 0
M  V30 33 H 1.9517 4.0509 0.9284 0
M  V30 34 H 0.7709 3.3561 -3.1457 0
M  V30 35 H -4.2267 0.4676 -0.7954 0
M  V30 36 H -2.6878 -3.3127 -2.143 0
M  V30 37 H -0.4098 -0.6115 4.524 0
M  V30 38 H 2.014 5.5989 -0.7197 0
M  V30 39 H -4.8433 -2.651 -2.3236 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 2 9 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 14 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 5 8
M  V30 25 1 15 20
M  V30 26 1 17 21
M  V30 27 1 19 22
M  V30 28 1 3 25
M  V30 29 1 9 26
M  V30 30 1 10 27
M  V30 31 1 11 28
M  V30 32 1 12 29
M  V30 33 1 13 30
M  V30 34 1 14 31
M  V30 35 1 15 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 20 37
M  V30 41 1 23 38
M  V30 42 1 24 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04823

>  <SMILES>
OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1

>  <SYNONYMS>
1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one; 3,3-Bis(4-hydroxyphenyl)oxindole; 3,3-Bis(p-hydroxyphenyl)-2-indolinone; 3,3-Bis(p-hydroxyphenyl)oxindole; 4,4'-Dihydroxydiphenylisatin; Dihydroxyphenoloxindol; Oxifenisatina; Oxyphenisatine; Oxyphenisatinum

$$$$
DB04824
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8069 -0.5647 -4.0395 0
M  V30 2 C 0.6222 -0.6036 -2.84 0
M  V30 3 O 0.0141 0.3456 -2.0781 0
M  V30 4 C 0.9749 -1.6929 -1.9474 0
M  V30 5 C 0.0055 0.0169 -0.6536 0
M  V30 6 C 0.5995 -1.362 -0.661 0
M  V30 7 C 1.559 -2.9053 -2.2747 0
M  V30 8 C 0.858 1.1254 -0.0089 0
M  V30 9 C -1.4457 -0.0101 -0.1389 0
M  V30 10 C 0.7856 -2.2804 0.3665 0
M  V30 11 C 1.7631 -3.8236 -1.2457 0
M  V30 12 C 2.0673 0.8808 0.6685 0
M  V30 13 C 0.425 2.4658 -0.1083 0
M  V30 14 C -2.5325 -0.1792 -1.0177 0
M  V30 15 C -1.7235 0.0924 1.2403 0
M  V30 16 C 1.3747 -3.5138 0.0673 0
M  V30 17 C 2.8026 1.9276 1.2373 0
M  V30 18 C 1.1565 3.5095 0.4615 0
M  V30 19 C -3.8434 -0.229 -0.5373 0
M  V30 20 C -3.0357 0.0449 1.72 0
M  V30 21 C 2.3385 3.2325 1.1309 0
M  V30 22 C -4.0851 -0.115 0.8244 0
M  V30 23 O 3.0245 4.2786 1.6713 0
M  V30 24 O -5.3798 -0.1665 1.2471 0
M  V30 25 H 1.8371 -3.132 -3.2994 0
M  V30 26 H 0.4826 -2.056 1.3853 0
M  V30 27 H 2.2154 -4.789 -1.4622 0
M  V30 28 H 2.4717 -0.1234 0.7621 0
M  V30 29 H -0.4951 2.705 -0.641 0
M  V30 30 H -2.3748 -0.2715 -2.0906 0
M  V30 31 H -0.9147 0.2199 1.9579 0
M  V30 32 H 1.5291 -4.2448 0.8587 0
M  V30 33 H 3.7317 1.7033 1.7521 0
M  V30 34 H 0.8055 4.534 0.3751 0
M  V30 35 H -4.673 -0.3552 -1.2276 0
M  V30 36 H -3.2149 0.1348 2.7867 0
M  V30 37 H 3.848 3.9433 2.0611 0
M  V30 38 H -5.3979 -0.0447 2.2102 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 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 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 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 5 6
M  V30 25 1 11 16
M  V30 26 1 18 21
M  V30 27 1 20 22
M  V30 28 1 7 25
M  V30 29 1 10 26
M  V30 30 1 11 27
M  V30 31 1 12 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 18 34
M  V30 38 1 19 35
M  V30 39 1 20 36
M  V30 40 1 23 37
M  V30 41 1 24 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04824

>  <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1

>  <SYNONYMS>
3,3-Bis(4-hydroxyphenyl)phthalide; Fenolftalein; Fenolftaleina; Phenolphtaleine; Phenolphthalein; Phenolphthaleinum; Phthalimetten; Phthalin; Yellow phenolphthalein

$$$$
DB04825
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.948 0.0789 -0.0789 0
M  V30 2 C -2.106 -0.5784 -0.711 0 CFG=1
M  V30 3 C -0.2273 0.9878 -0.9627 0
M  V30 4 C -1.6728 -1.6149 -1.7752 0
M  V30 5 C -2.9148 -1.2466 0.4102 0
M  V30 6 C 0.7649 1.8957 -0.2149 0
M  V30 7 C -2.8272 -2.2341 -2.5319 0
M  V30 8 C 1.8924 1.1417 0.5397 0
M  V30 9 C -3.1936 -3.5677 -2.3053 0
M  V30 10 C -3.5474 -1.4818 -3.4704 0
M  V30 11 C 3.1843 1.956 0.6701 0
M  V30 12 C 1.4435 0.6059 1.8987 0
M  V30 13 C -4.2625 -4.1355 -3.0005 0
M  V30 14 C -4.6156 -2.0517 -4.1648 0
M  V30 15 C 3.19 3.3522 0.8208 0
M  V30 16 C 4.418 1.2818 0.6748 0
M  V30 17 C 1.0439 1.4637 2.9366 0
M  V30 18 C 1.4257 -0.7785 2.1336 0
M  V30 19 C -4.9733 -3.3777 -3.9292 0
M  V30 20 C 4.392 4.0525 0.9503 0
M  V30 21 C 5.6184 1.9828 0.8048 0
M  V30 22 C 0.6343 0.9511 4.1694 0
M  V30 23 C 1.0133 -1.2897 3.3658 0
M  V30 24 C 5.6051 3.3685 0.9397 0
M  V30 25 C 0.6179 -0.4249 4.3833 0
M  V30 26 H -1.2482 0.5794 0.7593 0
M  V30 27 H -2.7485 0.1863 -1.166 0
M  V30 28 H 0.326 0.4202 -1.7184 0
M  V30 29 H -0.9349 1.6385 -1.4911 0
M  V30 30 H -1.0179 -1.1512 -2.5231 0
M  V30 31 H -1.0705 -2.4031 -1.3037 0
M  V30 32 H -3.2012 -0.5179 1.1778 0
M  V30 33 H -2.3415 -2.0428 0.8987 0
M  V30 34 H -3.8427 -1.6823 0.026 0
M  V30 35 H 0.2126 2.5635 0.4584 0
M  V30 36 H 1.2138 2.5405 -0.983 0
M  V30 37 H 2.1534 0.284 -0.0979 0
M  V30 38 H -2.6501 -4.1719 -1.5823 0
M  V30 39 H -3.2776 -0.4468 -3.6682 0
M  V30 40 H -4.5402 -5.1701 -2.8169 0
M  V30 41 H -5.168 -1.461 -4.8909 0
M  V30 42 H 2.2594 3.9132 0.8466 0
M  V30 43 H 4.4485 0.1979 0.5835 0
M  V30 44 H 1.056 2.5415 2.7967 0
M  V30 45 H 1.7184 -1.4711 1.3478 0
M  V30 46 H -5.8049 -3.8211 -4.4704 0
M  V30 47 H 4.3801 5.1332 1.0651 0
M  V30 48 H 6.5626 1.4449 0.8065 0
M  V30 49 H 0.3321 1.6278 4.9642 0
M  V30 50 H 0.9987 -2.364 3.5282 0
M  V30 51 H 6.539 3.9141 1.0439 0
M  V30 52 H 0.2991 -0.8232 5.3426 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 6 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 9 13
M  V30 13 2 10 14
M  V30 14 2 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 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 14 19
M  V30 26 1 21 24
M  V30 27 1 23 25
M  V30 28 1 1 26
M  V30 29 1 2 27
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 5 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 6 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 20 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 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>
DB04825

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

>  <SYNONYMS>
1-Phenyl-2-(1',1'-diphenylpropyl-3'-amino)propane; DL-prenylamine; N-(1-Methyl-2-phenylethyl)-gamma-phenylbenzenepropanamine; N-(3,3-Diphenylpropyl)-alpha-methylphenaethylamin; N-(3,3-Diphenylpropyl)-alpha-methylphenethylamine; Prenilamina; Prenylamine; Prenylaminum

$$$$
DB04826
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 -0.4006 -0.8015 -4.334 0
M  V30 2 C -0.6643 -0.2918 -2.7173 0
M  V30 3 C -1.9897 -0.3733 -4.797 0
M  V30 4 C -1.9433 0.2052 -2.5502 0
M  V30 5 C 0.4493 -0.3996 -1.7034 0
M  V30 6 C -2.7098 0.1536 -3.749 0
M  V30 7 N 0.0406 -0.607 -0.3007 0
M  V30 8 C -0.7231 -1.7179 0.0518 0
M  V30 9 C 0.5764 0.2835 0.7484 0
M  V30 10 C -1.6395 -1.6712 1.1165 0
M  V30 11 C -0.641 -2.9327 -0.6479 0
M  V30 12 C 0.026 1.7044 0.6085 0
M  V30 13 C 2.1095 0.2909 0.7629 0
M  V30 14 C -2.4192 -2.7775 1.4752 0
M  V30 15 C -1.4161 -4.0449 -0.2962 0
M  V30 16 C 0.6219 2.6152 1.6813 0
M  V30 17 C 2.6247 1.2497 1.836 0
M  V30 18 C -2.3048 -3.9678 0.7687 0
M  V30 19 N 2.0904 2.6034 1.6316 0
M  V30 20 C 2.6431 3.5264 2.624 0
M  V30 21 H -2.3197 -0.5292 -5.8146 0
M  V30 22 H -2.3106 0.5753 -1.6004 0
M  V30 23 H 1.1606 -1.1859 -1.9865 0
M  V30 24 H 1.0154 0.5356 -1.7936 0
M  V30 25 H -3.7375 0.4834 -3.8359 0
M  V30 26 H 0.2801 -0.0826 1.7401 0
M  V30 27 H -1.7912 -0.7491 1.6702 0
M  V30 28 H 0.0462 -3.0479 -1.4804 0
M  V30 29 H -1.0668 1.6956 0.6996 0
M  V30 30 H 0.2522 2.1191 -0.3811 0
M  V30 31 H 2.4868 -0.72 0.9589 0
M  V30 32 H 2.5191 0.5934 -0.2076 0
M  V30 33 H -3.1214 -2.6993 2.3006 0
M  V30 34 H -1.3201 -4.9684 -0.8605 0
M  V30 35 H 0.2618 2.3053 2.6714 0
M  V30 36 H 0.2529 3.6333 1.5067 0
M  V30 37 H 3.7198 1.2699 1.7771 0
M  V30 38 H 2.3602 0.8702 2.8319 0
M  V30 39 H -2.9093 -4.828 1.0411 0
M  V30 40 H 2.3719 3.2442 3.6477 0
M  V30 41 H 2.287 4.5464 2.4412 0
M  V30 42 H 3.7358 3.559 2.5526 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 2 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 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 4 6
M  V30 21 1 15 18
M  V30 22 1 17 19
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 9 26
M  V30 29 1 10 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 15 34
M  V30 37 1 16 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 18 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>
DB04826

>  <SMILES>
CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1

>  <SYNONYMS>
1-Methyl-4-amino-N-phenyl-N-(2-thenyl)piperidine; 1-Methyl-4-N-2-thenylanilinopiperidine; Tenalidina; Thenalidine; Thenalidinum; Thenophenopiperidine

$$$$
DB04827
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1496 2.246 0.0748 0
M  V30 2 C -0.4628 1.3376 0.6114 0
M  V30 3 O -0.3428 0.0184 0.3451 0
M  V30 4 N -1.3813 1.5275 1.5834 0
M  V30 5 C 0.6131 -0.2833 -0.6776 0
M  V30 6 C 0.6423 -1.7871 -0.8697 0
M  V30 7 H -1.5818 2.4663 1.8921 0
M  V30 8 H -1.8547 0.7357 1.9886 0
M  V30 9 H 1.605 0.0695 -0.3734 0
M  V30 10 H 0.3192 0.2031 -1.6145 0
M  V30 11 H 1.3612 -2.0675 -1.6446 0
M  V30 12 H 0.9146 -2.2898 0.0641 0
M  V30 13 H -0.3476 -2.1587 -1.1544 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 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 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04827

>  <SMILES>
CCOC(N)=O

>  <SYNONYMS>
Aethylcarbamat; Aethylurethan; Carbamic acid ethyl ester; Carbamidsaeure-aethylester; Ethyl carbamate; Ethylester kyseliny karbaminove; Uretan etylowy; Uretano; Urethan; Urethane; Urethanum

$$$$
DB04828
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 Cl 1.5254 -5.7093 -0.4012 0
M  V30 2 C 1.4493 -4.0133 -0.6768 0
M  V30 3 C 1.7312 -3.5043 -1.9431 0
M  V30 4 C 1.1094 -3.1564 0.3688 0
M  V30 5 C 1.6666 -2.1263 -2.1674 0
M  V30 6 C 1.0459 -1.7771 0.1475 0
M  V30 7 C 1.3123 -1.2548 -1.1268 0
M  V30 8 C 1.2577 0.2135 -1.4087 0
M  V30 9 O 1.8926 0.6453 -2.3675 0
M  V30 10 C 0.4839 1.0748 -0.5288 0
M  V30 11 N -0.8648 0.9474 -0.2443 0
M  V30 12 C 0.9419 2.2014 0.1446 0
M  V30 13 C -1.2268 1.8657 0.7204 0
M  V30 14 C -1.7633 0.0142 -0.897 0
M  V30 15 C -0.1301 2.6757 0.9415 0
M  V30 16 C 2.3121 2.7786 0.0789 0
M  V30 17 C -2.5846 1.9416 1.3555 0
M  V30 18 C -2.8425 0.7723 2.2821 0
M  V30 19 O -2.2673 -0.3033 2.3227 0
M  V30 20 O -3.8895 1.0047 3.104 0
M  V30 21 H 2.0048 -4.1703 -2.7573 0
M  V30 22 H 0.8969 -3.5517 1.3592 0
M  V30 23 H 1.8945 -1.7336 -3.157 0
M  V30 24 H 0.7943 -1.1259 0.9828 0
M  V30 25 H -1.3947 -0.2046 -1.902 0
M  V30 26 H -2.7537 0.4651 -0.9869 0
M  V30 27 H -1.8112 -0.8973 -0.2984 0
M  V30 28 H -0.0999 3.521 1.6188 0
M  V30 29 H 2.5157 3.1648 -0.9247 0
M  V30 30 H 3.0624 2.019 0.3202 0
M  V30 31 H 2.4275 3.6038 0.7891 0
M  V30 32 H -3.3709 1.9722 0.5953 0
M  V30 33 H -2.6488 2.8631 1.9466 0
M  V30 34 H -3.9555 0.1874 3.6415 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 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 12 16
M  V30 16 1 13 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 2 13 15
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 14 25
M  V30 27 1 14 26
M  V30 28 1 14 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 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04828

>  <SMILES>
CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1

>  <SYNONYMS>
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid; Zomepiracum

$$$$
DB04829
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 -0.5577 -3.1904 0.0796 0
M  V30 2 C -1.2707 -2.1843 0.0108 0
M  V30 3 N -2.5355 -2.2391 -0.5849 0
M  V30 4 C -0.7767 -0.8323 0.5536 0 CFG=2
M  V30 5 C -2.9928 -3.5382 -1.0847 0
M  V30 6 C -3.4589 -1.1058 -0.7031 0
M  V30 7 C -0.0882 -0.0651 -0.5478 0
M  V30 8 C 0.1858 -1.0692 1.7331 0
M  V30 9 C -3.5408 -4.4368 0.014 0
M  V30 10 C -4.4084 -0.9947 0.4786 0
M  V30 11 C 1.0298 0.6473 -0.3129 0
M  V30 12 N 0.7845 0.2036 2.1895 0
M  V30 13 C 1.7192 1.3675 -1.4083 0
M  V30 14 C 1.6503 0.7831 1.1149 0 CFG=2
M  V30 15 C 1.5421 -0.0339 3.4217 0
M  V30 16 C 2.4979 2.4504 -0.9788 0
M  V30 17 C 1.6983 1.0973 -2.7812 0
M  V30 18 C 2.0292 2.2712 1.4755 0
M  V30 19 C 3.2168 3.2327 -1.8664 0
M  V30 20 C 2.7058 2.9407 0.3284 0
M  V30 21 C 2.4276 1.8933 -3.6765 0
M  V30 22 N 3.8541 4.1892 -1.1055 0
M  V30 23 C 3.2022 2.9804 -3.2398 0
M  V30 24 C 3.5506 4.0216 0.2291 0
M  V30 25 H -1.6231 -0.2456 0.9232 0
M  V30 26 H -2.1481 -4.0444 -1.5665 0
M  V30 27 H -3.7511 -3.3829 -1.8596 0
M  V30 28 H -4.0268 -1.2098 -1.6343 0
M  V30 29 H -2.8948 -0.1749 -0.798 0
M  V30 30 H -0.5306 -0.1104 -1.5377 0
M  V30 31 H -0.3923 -1.522 2.5499 0
M  V30 32 H 0.9762 -1.7873 1.473 0
M  V30 33 H -4.4226 -3.9981 0.4881 0
M  V30 34 H -2.7958 -4.6128 0.7962 0
M  V30 35 H -3.831 -5.4064 -0.4025 0
M  V30 36 H -3.8661 -0.9662 1.4286 0
M  V30 37 H -5.0994 -1.8413 0.5117 0
M  V30 38 H -5.0069 -0.0819 0.397 0
M  V30 39 H 2.5861 0.2029 1.0725 0
M  V30 40 H 2.3935 -0.7052 3.2625 0
M  V30 41 H 1.9113 0.9019 3.8511 0
M  V30 42 H 0.8967 -0.4783 4.1882 0
M  V30 43 H 1.1284 0.2575 -3.1679 0
M  V30 44 H 1.1223 2.8358 1.7277 0
M  V30 45 H 2.6937 2.2974 2.3459 0
M  V30 46 H 2.3962 1.6594 -4.7389 0
M  V30 47 H 4.4558 4.9103 -1.4774 0
M  V30 48 H 3.763 3.5879 -3.9414 0
M  V30 49 H 3.9611 4.6873 0.9762 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 2 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 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 12 14
M  V30 25 1 18 20
M  V30 26 1 21 23
M  V30 27 1 22 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 6 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 10 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 21 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 24 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04829

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

>  <SYNONYMS>
(+)-LSD; D-lysergic acid diethylamide; Diethylamid kyseliny lysergove; LSD; LSD 25; Lysergic acid diethylamide; Lysergide; Lysergidum; Lysergsäurediäthylamid; Lysergsäurediethylamid; N,N-diethyl-(+)-lysergamide; N,N-diethyl-D-lysergamide; N,N-diethyllysergamide

$$$$
DB04830
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 N -2.3226 0.1497 -1.8727 0
M  V30 2 C -1.8329 0.4347 -0.6283 0
M  V30 3 C -1.5838 -0.3034 -2.8272 0
M  V30 4 N -0.644 0.0661 -0.2974 0
M  V30 5 N -2.7065 1.0983 0.1624 0
M  V30 6 N -0.2657 -0.5715 -2.8222 0
M  V30 7 N -2.127 -0.5584 -4.033 0
M  V30 8 C -0.1636 0.3819 1.0431 0
M  V30 9 C 1.2624 -0.1515 1.1733 0
M  V30 10 C 1.8438 0.139 2.5558 0
M  V30 11 C 3.2625 -0.3913 2.6861 0
M  V30 12 H -2.4938 1.3653 1.1066 0
M  V30 13 H -3.61 1.311 -0.2314 0
M  V30 14 H 0.1849 -0.448 -1.9147 0
M  V30 15 H 0.1506 -1.2191 -3.468 0
M  V30 16 H -3.1119 -0.3669 -4.1484 0
M  V30 17 H -1.5555 -0.6667 -4.8537 0
M  V30 18 H -0.1615 1.4662 1.2068 0
M  V30 19 H -0.7988 -0.0911 1.8015 0
M  V30 20 H 1.8957 0.3024 0.4008 0
M  V30 21 H 1.2678 -1.2329 0.9875 0
M  V30 22 H 1.8456 1.2197 2.7395 0
M  V30 23 H 1.2158 -0.3202 3.3281 0
M  V30 24 H 3.6589 -0.1725 3.6826 0
M  V30 25 H 3.2909 -1.4756 2.5398 0
M  V30 26 H 3.9242 0.0728 1.9479 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 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 8 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04830

>  <SMILES>
CCCC\N=C(/N)N=C(N)N

>  <SYNONYMS>
1-Butylbiguanide; Buformina; Buformine; Buforminum

$$$$
DB04831
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 -3.2098 1.0128 -0.4219 0
M  V30 2 C -1.6907 0.3399 0.0976 0
M  V30 3 C -0.7796 1.1175 0.8355 0
M  V30 4 C -1.3898 -1.0006 -0.234 0
M  V30 5 Cl -1.1609 2.7486 1.2918 0
M  V30 6 C 0.44 0.5475 1.2183 0
M  V30 7 O -2.3324 -1.6822 -0.9611 0
M  V30 8 C -0.174 -1.5541 0.1802 0
M  V30 9 C 1.4532 1.2899 1.9965 0
M  V30 10 C 0.7353 -0.7855 0.9072 0
M  V30 11 C -2.1182 -3.065 -1.2156 0
M  V30 12 O 1.614 0.9134 3.1568 0
M  V30 13 C 2.2157 2.3383 1.332 0
M  V30 14 C -3.2932 -3.6538 -1.9752 0
M  V30 15 S 3.2889 3.3007 2.2645 0
M  V30 16 C 2.2426 2.7151 -1.0E-4 0
M  V30 17 O -4.3025 -3.089 -2.3605 0
M  V30 18 O -3.1234 -4.9728 -2.2203 0
M  V30 19 C 3.7659 4.2174 0.9046 0
M  V30 20 C 3.1338 3.8019 -0.2443 0
M  V30 21 H 0.0998 -2.5811 -0.0428 0
M  V30 22 H 1.6743 -1.2286 1.2376 0
M  V30 23 H -2.0314 -3.6116 -0.2697 0
M  V30 24 H -1.2276 -3.1955 -1.8403 0
M  V30 25 H 1.6533 2.246 -0.7786 0
M  V30 26 H -3.9399 -5.2234 -2.7045 0
M  V30 27 H 4.4873 5.0159 1.014 0
M  V30 28 H 3.3015 4.2561 -1.2135 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 1 13 15
M  V30 15 2 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 1 8 10
M  V30 21 2 19 20
M  V30 22 1 8 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 16 25
M  V30 27 1 18 26
M  V30 28 1 19 27
M  V30 29 1 20 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04831

>  <SMILES>
OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1

>  <SYNONYMS>
(2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid; (2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acid; 4-(2-Theonyl)-2,3-dichlorphenoxyessigsäure; 4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acid; Acide tiénilique; ácido tienilico; Acidum tienilicum; Thienylic acid; Ticrynafen; Tienilic acid; Tienilico acido

$$$$
DB04832
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 Br 6.3313 -0.7997 -1.9202 0
M  V30 2 C 4.5493 -0.4396 -1.4032 0
M  V30 3 C 3.7746 0.4395 -2.156 0
M  V30 4 C 4.0179 -1.0587 -0.2746 0
M  V30 5 C 2.456 0.7046 -1.7738 0
M  V30 6 C 2.6993 -0.7923 0.1054 0
M  V30 7 C 1.9058 0.0997 -0.6338 0
M  V30 8 C 0.4932 0.3721 -0.2558 0
M  V30 9 C -0.6145 0.2785 -1.2281 0
M  V30 10 C 0.237 0.7074 1.0285 0
M  V30 11 C -1.2587 1.4113 -1.7209 0
M  V30 12 C -1.0385 -0.9621 -1.7074 0
M  V30 13 C -1.0942 0.9797 1.6778 0
M  V30 14 N -2.2726 1.382 -2.6184 0
M  V30 15 C -2.0775 -1.0243 -2.6329 0
M  V30 16 N -1.2824 0.1431 2.8746 0
M  V30 17 C -2.6573 0.1625 -3.0527 0
M  V30 18 C -1.5375 -1.2538 2.509 0
M  V30 19 C -2.4025 0.654 3.6691 0
M  V30 20 H 4.1827 0.9225 -3.0398 0
M  V30 21 H 4.6154 -1.7499 0.3134 0
M  V30 22 H 1.8652 1.393 -2.3742 0
M  V30 23 H 2.2928 -1.2938 0.9815 0
M  V30 24 H 1.0698 0.8033 1.7257 0
M  V30 25 H -0.9674 2.4073 -1.3978 0
M  V30 26 H -0.5638 -1.8777 -1.3644 0
M  V30 27 H -1.0752 2.037 1.9737 0
M  V30 28 H -1.9403 0.8629 0.9923 0
M  V30 29 H -2.4247 -1.976 -3.0191 0
M  V30 30 H -3.4702 0.1633 -3.7734 0
M  V30 31 H -0.6844 -1.6876 1.9768 0
M  V30 32 H -2.4287 -1.3615 1.8797 0
M  V30 33 H -1.6779 -1.8643 3.4084 0
M  V30 34 H -3.3456 0.6445 3.1106 0
M  V30 35 H -2.2056 1.6808 3.9975 0
M  V30 36 H -2.5335 0.057 4.5787 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 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 10 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 15 29
M  V30 31 1 17 30
M  V30 32 1 18 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04832

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

>  <SYNONYMS>
(Z)-3-(4'-Bromophenyl)-3-(3''-pyridyl)dimethylallylamine; (Z)-zimelidine; cis-zimelidine; Zimeldina; Zimeldine; Zimeldinum

$$$$
DB04833
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 -0.3987 1.7554 1.3562 0
M  V30 2 C -0.5695 1.0971 0.3316 0
M  V30 3 N 0.2815 0.0939 -0.1359 0
M  V30 4 C -1.7609 1.3631 -0.4947 0
M  V30 5 C 1.4401 -0.1884 0.6351 0
M  V30 6 C 0.0195 -0.5928 -1.3103 0
M  V30 7 C -1.9302 0.6117 -1.6551 0
M  V30 8 C -2.6935 2.3406 -0.1244 0
M  V30 9 C 1.3975 -1.1099 1.6985 0
M  V30 10 C 2.6336 0.4752 0.3178 0
M  V30 11 N -1.0187 -0.3713 -2.0545 0
M  V30 12 C 0.9888 -1.6619 -1.7664 0
M  V30 13 C -3.0534 0.8492 -2.4512 0
M  V30 14 C -3.8103 2.5681 -0.9273 0
M  V30 15 C 2.5733 -1.3519 2.4245 0
M  V30 16 C 0.1246 -1.803 2.096 0
M  V30 17 C 3.7929 0.2169 1.0465 0
M  V30 18 C -3.9904 1.822 -2.0912 0
M  V30 19 C 3.7625 -0.697 2.0969 0
M  V30 20 H -2.55 2.9212 0.7841 0
M  V30 21 H 2.6612 1.2004 -0.4915 0
M  V30 22 H 1.9599 -1.2135 -1.993 0
M  V30 23 H 1.114 -2.4218 -0.9909 0
M  V30 24 H 0.6154 -2.151 -2.6712 0
M  V30 25 H -3.1967 0.2694 -3.3597 0
M  V30 26 H -4.5381 3.3254 -0.646 0
M  V30 27 H 2.5699 -2.049 3.26 0
M  V30 28 H -0.3391 -2.2884 1.2318 0
M  V30 29 H -0.5774 -1.0843 2.5298 0
M  V30 30 H 0.3107 -2.583 2.8419 0
M  V30 31 H 4.7165 0.735 0.802 0
M  V30 32 H -4.8596 1.9956 -2.721 0
M  V30 33 H 4.6643 -0.8928 2.672 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 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 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 7 11
M  V30 20 1 14 18
M  V30 21 1 17 19
M  V30 22 1 8 20
M  V30 23 1 10 21
M  V30 24 1 12 22
M  V30 25 1 12 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 16 29
M  V30 32 1 16 30
M  V30 33 1 17 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>
DB04833

>  <SMILES>
CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O

>  <SYNONYMS>
metacualona; Methaqualone

$$$$
DB04834
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 104 109 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9166 -4.3164 -3.2759 0
M  V30 2 C 0.8016 -3.9686 -3.6327 0
M  V30 3 O 0.314 -2.701 -3.4829 0
M  V30 4 C -0.2105 -4.8225 -4.3546 0
M  V30 5 C 1.0314 -1.8556 -2.5812 0 CFG=2
M  V30 6 C 0.2584 -6.2593 -4.4967 0
M  V30 7 C 0.0485 -1.1696 -1.5836 0 CFG=2
M  V30 8 C 1.8823 -0.671 -3.1904 0 CFG=1
M  V30 9 C 0.8906 0.0364 -1.1245 0 CFG=1
M  V30 10 C -0.2728 -2.0157 -0.3394 0
M  V30 11 C -1.2827 -0.8 -2.2862 0
M  V30 12 N 2.0072 -0.4813 -4.7404 0 CHG=1
M  V30 13 C 1.4222 0.606 -2.4362 0
M  V30 14 C 0.1283 0.9537 -0.1625 0 CFG=1
M  V30 15 C -0.989 -1.1915 0.7477 0
M  V30 16 C 2.8714 0.7688 -5.066 0
M  V30 17 C 2.7013 -1.6869 -5.4118 0
M  V30 18 C 0.607 -0.2759 -5.3777 0
M  V30 19 C -0.2519 0.1246 1.1115 0 CFG=2
M  V30 20 C 0.943 2.2039 0.199 0
M  V30 21 C 4.3091 0.6159 -4.5758 0
M  V30 22 C 4.1323 -1.8833 -4.9254 0
M  V30 23 C 0.5718 -0.0738 -6.8645 0
M  V30 24 C -0.9873 1.0068 2.1938 0 CFG=2
M  V30 25 C 0.2656 3.0528 1.2744 0
M  V30 26 C 4.9756 -0.6326 -5.1389 0
M  V30 27 C 0.3008 1.0901 -7.4724 0
M  V30 28 C -0.0425 2.2062 2.5136 0 CFG=1
M  V30 29 C -1.187 0.2004 3.5174 0
M  V30 30 C -2.3624 1.4718 1.6529 0
M  V30 31 C -0.5402 3.0634 3.6876 0
M  V30 32 C -1.6934 1.0234 4.7483 0 CFG=1
M  V30 33 C -0.7075 2.2182 4.9596 0 CFG=1
M  V30 34 N -3.1346 1.3828 4.6232 0
M  V30 35 O 0.5767 1.658 5.3474 0
M  V30 36 C -4.0454 0.2196 4.694 0
M  V30 37 C -3.6169 2.4005 5.5755 0
M  V30 38 C 1.4012 2.4712 6.0623 0
M  V30 39 C -4.1777 -0.3881 6.0948 0
M  V30 40 C -3.6804 1.9006 7.02 0
M  V30 41 O 1.1631 3.6266 6.3807 0
M  V30 42 C 2.6654 1.7431 6.4013 0
M  V30 43 C -4.5676 0.6644 7.1277 0
M  V30 44 H -0.3806 -4.3927 -5.3472 0
M  V30 45 H -1.1478 -4.8017 -3.7886 0
M  V30 46 H 1.73 -2.4514 -1.9768 0
M  V30 47 H -0.4968 -6.8575 -5.0154 0
M  V30 48 H 0.4409 -6.7119 -3.5164 0
M  V30 49 H 1.1904 -6.3137 -5.0689 0
M  V30 50 H 2.9032 -0.8552 -2.8416 0
M  V30 51 H 1.7697 -0.3374 -0.5731 0
M  V30 52 H 0.6536 -2.4192 0.0894 0
M  V30 53 H -0.8886 -2.8818 -0.6101 0
M  V30 54 H -1.9555 -0.2217 -1.6476 0
M  V30 55 H -1.1298 -0.2082 -3.1895 0
M  V30 56 H -1.8321 -1.7025 -2.5783 0
M  V30 57 H 2.2632 1.2843 -2.2583 0
M  V30 58 H 0.6453 1.1713 -2.955 0
M  V30 59 H -0.7792 1.3038 -0.6631 0
M  V30 60 H -1.0757 -1.8271 1.6358 0
M  V30 61 H -2.0123 -0.9786 0.4237 0
M  V30 62 H 2.3848 1.6461 -4.6291 0
M  V30 63 H 2.8824 0.8908 -6.1543 0
M  V30 64 H 2.7268 -1.4927 -6.4898 0
M  V30 65 H 2.091 -2.5722 -5.2564 0
M  V30 66 H 0.1588 0.5913 -4.8866 0
M  V30 67 H -2.0E-4 -1.1512 -5.1466 0
M  V30 68 H 0.6994 -0.1938 1.567 0
M  V30 69 H 1.9388 1.9068 0.5524 0
M  V30 70 H 1.0979 2.8229 -0.6923 0
M  V30 71 H 4.3526 0.6017 -3.4819 0
M  V30 72 H 4.8846 1.4964 -4.8855 0
M  V30 73 H 4.1551 -2.1826 -3.8727 0
M  V30 74 H 4.5844 -2.7142 -5.4801 0
M  V30 75 H 0.7139 -0.9529 -7.49 0
M  V30 76 H 0.9369 3.8776 1.543 0
M  V30 77 H -0.6461 3.5117 0.876 0
M  V30 78 H 5.9629 -0.7664 -4.683 0
M  V30 79 H 5.1425 -0.4935 -6.2145 0
M  V30 80 H 0.1029 2.0069 -6.9234 0
M  V30 81 H 0.2543 1.1522 -8.5581 0
M  V30 82 H 0.9232 1.7847 2.8328 0
M  V30 83 H -0.2222 -0.2483 3.7948 0
M  V30 84 H -1.8405 -0.6576 3.3409 0
M  V30 85 H -3.0768 0.6421 1.6242 0
M  V30 86 H -2.3067 1.8787 0.6408 0
M  V30 87 H -2.8088 2.2624 2.2598 0
M  V30 88 H 0.1961 3.8546 3.8739 0
M  V30 89 H -1.4792 3.5678 3.4376 0
M  V30 90 H -1.5694 0.372 5.6229 0
M  V30 91 H -1.0497 2.8447 5.7885 0
M  V30 92 H -5.0396 0.5475 4.3602 0
M  V30 93 H -3.7675 -0.5612 3.9815 0
M  V30 94 H -4.6258 2.7079 5.2661 0
M  V30 95 H -3.0343 3.3242 5.5115 0
M  V30 96 H -3.2375 -0.8659 6.3925 0
M  V30 97 H -4.9363 -1.1793 6.0793 0
M  V30 98 H -2.6745 1.6685 7.3886 0
M  V30 99 H -4.0788 2.6917 7.6656 0
M  V30 100 H 2.4345 0.8583 6.9998 0
M  V30 101 H 3.1879 1.4621 5.4836 0
M  V30 102 H 3.3158 2.3992 6.9869 0
M  V30 103 H -5.6127 0.9567 6.9659 0
M  V30 104 H -4.5077 0.243 8.1372 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 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 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 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 24 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 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 9 13
M  V30 44 1 15 19
M  V30 45 1 22 26
M  V30 46 1 25 28
M  V30 47 1 32 33
M  V30 48 1 40 43
M  V30 49 1 4 44
M  V30 50 1 4 45
M  V30 51 1 5 46
M  V30 52 1 6 47
M  V30 53 1 6 48
M  V30 54 1 6 49
M  V30 55 1 8 50
M  V30 56 1 9 51
M  V30 57 1 10 52
M  V30 58 1 10 53
M  V30 59 1 11 54
M  V30 60 1 11 55
M  V30 61 1 11 56
M  V30 62 1 13 57
M  V30 63 1 13 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 17 65
M  V30 71 1 18 66
M  V30 72 1 18 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 22 74
M  V30 80 1 23 75
M  V30 81 1 25 76
M  V30 82 1 25 77
M  V30 83 1 26 78
M  V30 84 1 26 79
M  V30 85 1 27 80
M  V30 86 1 27 81
M  V30 87 1 28 82
M  V30 88 1 29 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 31 89
M  V30 95 1 32 90
M  V30 96 1 33 91
M  V30 97 1 36 92
M  V30 98 1 36 93
M  V30 99 1 37 94
M  V30 100 1 37 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 7 8 9 14 19 24 28 32 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04834

>  <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(=O)CC)[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(CC=C)CCCCC1

>  <SYNONYMS>


$$$$
DB04836
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.9227 -4.366 3.889 0
M  V30 2 C -4.4465 -5.2877 3.2499 0
M  V30 3 O -4.994 -6.5179 3.3104 0
M  V30 4 C -3.2482 -5.2529 2.3406 0
M  V30 5 C -2.6514 -3.849 2.2471 0
M  V30 6 C -1.4349 -3.8247 1.3201 0
M  V30 7 C -0.7253 -2.4671 1.2781 0
M  V30 8 C -1.5626 -1.3654 0.6194 0
M  V30 9 C -0.8615 -9.0E-4 0.5781 0
M  V30 10 N 0.3206 -0.0327 -0.2924 0
M  V30 11 C 0.9741 1.2976 -0.3951 0
M  V30 12 C 2.4123 1.2461 -0.9286 0
M  V30 13 C 0.1695 2.3327 -1.1758 0
M  V30 14 C 3.2678 2.3748 -0.8516 0
M  V30 15 C 2.9135 0.067 -1.5251 0
M  V30 16 C 0.3996 3.7021 -0.9212 0
M  V30 17 C -0.7361 1.9746 -2.1877 0
M  V30 18 C 4.6005 2.2494 -1.3049 0
M  V30 19 C 2.8779 3.7714 -0.3832 0
M  V30 20 C 4.2309 -0.0269 -1.974 0
M  V30 21 C -0.3155 4.6749 -1.6333 0
M  V30 22 C 1.4535 4.1043 0.0805 0
M  V30 23 C -1.4418 2.9505 -2.8917 0
M  V30 24 C 5.0798 1.0615 -1.8514 0
M  V30 25 C -1.2375 4.2983 -2.6089 0
M  V30 26 H -5.7513 -6.4102 3.9235 0
M  V30 27 H -3.5627 -5.5886 1.3463 0
M  V30 28 H -2.5009 -5.9506 2.7343 0
M  V30 29 H -2.3614 -3.5044 3.2475 0
M  V30 30 H -3.4196 -3.1568 1.8841 0
M  V30 31 H -1.7345 -4.1152 0.3058 0
M  V30 32 H -0.712 -4.5756 1.6628 0
M  V30 33 H 0.2093 -2.6013 0.7219 0
M  V30 34 H -0.4487 -2.1647 2.2953 0
M  V30 35 H -1.8384 -1.669 -0.3982 0
M  V30 36 H -2.4993 -1.2363 1.1733 0
M  V30 37 H -0.5775 0.2913 1.5964 0
M  V30 38 H -1.5903 0.7326 0.2175 0
M  V30 39 H 1.0002 -0.6547 0.1427 0
M  V30 40 H 1.0705 1.6216 0.6484 0
M  V30 41 H 2.2709 -0.8 -1.6633 0
M  V30 42 H -0.8947 0.9259 -2.4303 0
M  V30 43 H 5.2738 3.1038 -1.2513 0
M  V30 44 H 3.107 4.4512 -1.2169 0
M  V30 45 H 3.5564 4.0429 0.4369 0
M  V30 46 H 4.5861 -0.9493 -2.4249 0
M  V30 47 H -0.1479 5.7325 -1.4444 0
M  V30 48 H 1.2397 3.6502 1.0547 0
M  V30 49 H 1.396 5.186 0.2609 0
M  V30 50 H -2.1459 2.6562 -3.6652 0
M  V30 51 H 6.1061 0.9971 -2.2014 0
M  V30 52 H -1.7849 5.0574 -3.1611 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 10 11
M  V30 11 1 11 12
M  V30 12 1 11 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 14 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 18 24
M  V30 24 2 21 25
M  V30 25 1 19 22
M  V30 26 1 20 24
M  V30 27 1 23 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 6 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 11 40
M  V30 43 1 15 41
M  V30 44 1 17 42
M  V30 45 1 18 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 24 51
M  V30 54 1 25 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04836

>  <SMILES>
OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12

>  <SYNONYMS>
Amineptino; Amineptinum

$$$$
DB04837
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 Cl -0.3189 -2.3937 -1.6751 0
M  V30 2 C -1.1669 -0.8982 -1.8607 0
M  V30 3 C -1.2009 0.1044 -0.8695 0
M  V30 4 C -1.8391 -0.7281 -3.0806 0
M  V30 5 C -1.9388 1.2746 -1.1671 0
M  V30 6 C -0.4832 -0.014 0.4897 0 CFG=1
M  V30 7 C -2.5564 0.4359 -3.3423 0
M  V30 8 C -2.606 1.4386 -2.3839 0
M  V30 9 O -0.7874 1.155 1.2933 0
M  V30 10 C -1.0189 -1.1947 1.3244 0
M  V30 11 C 1.0659 0.0302 0.3352 0
M  V30 12 C -0.1968 -2.2184 1.8247 0
M  V30 13 C -2.3948 -1.2515 1.6332 0
M  V30 14 C 1.5843 1.2867 -0.3912 0
M  V30 15 C -0.729 -3.2585 2.5934 0
M  V30 16 C -2.9247 -2.2899 2.4015 0
M  V30 17 N 3.0557 1.2868 -0.5444 0
M  V30 18 C -2.0905 -3.2939 2.8815 0
M  V30 19 C 3.7393 1.5267 0.7287 0
M  V30 20 C 3.4526 2.3154 -1.5116 0
M  V30 21 H -1.8055 -1.5096 -3.8365 0
M  V30 22 H -1.9999 2.0858 -0.4426 0
M  V30 23 H -3.0735 0.5577 -4.2902 0
M  V30 24 H -3.1627 2.3524 -2.5773 0
M  V30 25 H -0.7595 0.8739 2.2247 0
M  V30 26 H 1.5043 0.0146 1.3412 0
M  V30 27 H 1.4431 -0.8553 -0.1866 0
M  V30 28 H 0.8699 -2.2404 1.6171 0
M  V30 29 H -3.0671 -0.475 1.2699 0
M  V30 30 H 1.1405 1.3025 -1.3936 0
M  V30 31 H 1.2527 2.199 0.1204 0
M  V30 32 H -0.0766 -4.0462 2.9622 0
M  V30 33 H -3.9889 -2.3142 2.6211 0
M  V30 34 H -2.5007 -4.1061 3.4757 0
M  V30 35 H 3.5594 0.7133 1.4379 0
M  V30 36 H 3.4297 2.4697 1.1938 0
M  V30 37 H 4.8251 1.5596 0.5808 0
M  V30 38 H 3.1583 3.3211 -1.1897 0
M  V30 39 H 3.0016 2.1193 -2.4908 0
M  V30 40 H 4.5379 2.3043 -1.6631 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 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 7 8
M  V30 21 1 16 18
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 9 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 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04837

>  <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

>  <SYNONYMS>
Chlophedianol; Clofedanol; Clofedanolum; Clofedianolo

$$$$
DB04838
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 O -1.4228 1.0274 -2.3722 0
M  V30 2 C -0.7897 1.5829 -1.4785 0
M  V30 3 O -0.3508 0.985 -0.3371 0
M  V30 4 C -0.4651 3.0841 -1.4968 0 CFG=2
M  V30 5 C -0.5934 -0.43 -0.2201 0 CFG=1
M  V30 6 O -0.8697 3.687 -2.7311 0
M  V30 7 C 1.0049 3.3684 -1.2717 0
M  V30 8 C 0.4715 -0.9922 0.7275 0
M  V30 9 C -1.9978 -0.6636 0.3411 0
M  V30 10 C 1.9375 3.2204 -2.3105 0
M  V30 11 C 1.467 3.747 -0.0013 0
M  V30 12 C 0.266 -2.4823 1.072 0
M  V30 13 C -2.2555 -2.1439 0.6397 0 CFG=1
M  V30 14 C 3.2954 3.4524 -2.0864 0
M  V30 15 C 2.826 3.9776 0.2208 0
M  V30 16 C -1.1774 -2.7084 1.5793 0
M  V30 17 C 0.5573 -3.3691 -0.1536 0
M  V30 18 C 1.2542 -2.8779 2.1858 0
M  V30 19 C -3.6459 -2.3331 1.2466 0
M  V30 20 C 3.739 3.8304 -0.821 0
M  V30 21 H -1.0727 3.5563 -0.7162 0
M  V30 22 H -0.4868 -0.9059 -1.2022 0
M  V30 23 H -1.5594 3.1038 -3.1027 0
M  V30 24 H 1.4654 -0.8312 0.2891 0
M  V30 25 H 0.4686 -0.3944 1.6503 0
M  V30 26 H -2.1308 -0.0623 1.2508 0
M  V30 27 H -2.7468 -0.2887 -0.3671 0
M  V30 28 H 1.6051 2.9321 -3.3061 0
M  V30 29 H 0.7713 3.8621 0.8269 0
M  V30 30 H -2.2328 -2.6998 -0.3054 0
M  V30 31 H 4.0057 3.3411 -2.9013 0
M  V30 32 H 3.1724 4.2724 1.2079 0
M  V30 33 H -1.3535 -3.7808 1.7351 0
M  V30 34 H -1.2887 -2.2345 2.5647 0
M  V30 35 H -0.1056 -3.1534 -0.996 0
M  V30 36 H 1.5861 -3.227 -0.5035 0
M  V30 37 H 0.4362 -4.4301 0.0932 0
M  V30 38 H 1.1368 -3.9315 2.463 0
M  V30 39 H 1.0969 -2.2777 3.0892 0
M  V30 40 H 2.2915 -2.7292 1.8655 0
M  V30 41 H -3.7434 -1.7969 2.1967 0
M  V30 42 H -4.4197 -1.9607 0.5672 0
M  V30 43 H -3.8465 -3.3932 1.4338 0
M  V30 44 H 4.7962 4.0125 -0.6479 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 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 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 13 16
M  V30 21 1 15 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 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 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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04838

>  <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1

>  <SYNONYMS>
3,3,5-Trimethylcyclohexyl mandelate; 3,5,5-Trimethylcyclohexyl amygdalate; Ciclandelato; Cyclandelate; Cyclandelatum

$$$$
DB04839
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 Cl 3.347 -4.0011 0.4077 0
M  V30 2 C 2.6522 -2.4473 0.0458 0
M  V30 3 C 3.486 -1.2391 0.0871 0
M  V30 4 C 1.3561 -2.4282 -0.3052 0
M  V30 5 C 4.7072 -1.2392 0.6599 0
M  V30 6 C 2.8751 0.0367 -0.5541 0 CFG=1
M  V30 7 C 0.605 -1.1831 -0.6868 0 CFG=2
M  V30 8 C 5.5523 -0.0332 0.7858 0
M  V30 9 C 1.3503 0.089 -0.1895 0 CFG=2
M  V30 10 C 3.544 1.3349 -0.093 0 CFG=2
M  V30 11 C 3.1066 -0.0576 -2.0861 0
M  V30 12 C -0.8277 -1.133 -0.1357 0 CFG=1
M  V30 13 O 6.7307 -0.1073 1.1042 0
M  V30 14 C 4.9141 1.2755 0.5344 0 CFG=1
M  V30 15 C 0.5985 1.3699 -0.6267 0
M  V30 16 C 3.7114 1.6862 1.3606 0
M  V30 17 C -1.6264 0.0994 -0.6447 0 CFG=2
M  V30 18 C -1.7686 -2.2967 -0.4192 0
M  V30 19 C -0.8772 1.3644 -0.1787 0
M  V30 20 C -3.0204 -0.1801 0.0301 0 CFG=1
M  V30 21 C -1.7642 0.1391 -2.1941 0
M  V30 22 C -3.1779 -1.7224 -0.1726 0
M  V30 23 O -2.879 0.0847 1.4473 0
M  V30 24 C -4.1609 0.6347 -0.64 0
M  V30 25 C -3.9681 -0.0612 2.2487 0
M  V30 26 O -4.8864 0.1565 -1.5159 0
M  V30 27 C -4.2834 2.098 -0.2899 0
M  V30 28 O -5.0944 -0.3352 1.8672 0
M  V30 29 C -3.5902 0.1867 3.6762 0
M  V30 30 H 0.8131 -3.369 -0.3669 0
M  V30 31 H 5.1668 -2.1227 1.0884 0
M  V30 32 H 0.56 -1.1888 -1.7811 0
M  V30 33 H 1.2982 0.0893 0.9123 0
M  V30 34 H 3.3546 2.1635 -0.7698 0
M  V30 35 H 2.6488 0.7854 -2.6144 0
M  V30 36 H 4.1787 -0.0295 -2.3185 0
M  V30 37 H 2.7095 -0.9786 -2.524 0
M  V30 38 H -0.7379 -1.0734 0.9613 0
M  V30 39 H 5.6127 2.0635 0.2703 0
M  V30 40 H 1.0696 2.2552 -0.1853 0
M  V30 41 H 0.6581 1.4982 -1.7119 0
M  V30 42 H 3.3446 1.005 2.1202 0
M  V30 43 H 3.6341 2.7305 1.6446 0
M  V30 44 H -1.5736 -3.15 0.2386 0
M  V30 45 H -1.6745 -2.6499 -1.4521 0
M  V30 46 H -1.3676 2.2666 -0.5602 0
M  V30 47 H -0.8965 1.443 0.9151 0
M  V30 48 H -2.2874 1.0476 -2.5135 0
M  V30 49 H -0.8004 0.1467 -2.7085 0
M  V30 50 H -2.3258 -0.7128 -2.5892 0
M  V30 51 H -3.614 -2.2089 0.7061 0
M  V30 52 H -3.8145 -1.9758 -1.0268 0
M  V30 53 H -5.3336 2.3956 -0.3572 0
M  V30 54 H -3.943 2.2964 0.7275 0
M  V30 55 H -3.6917 2.6893 -0.992 0
M  V30 56 H -2.8017 -0.5077 3.9769 0
M  V30 57 H -3.259 1.2211 3.7967 0
M  V30 58 H -4.4613 0.0196 4.3162 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 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 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 15 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 23 25
M  V30 25 2 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 9
M  V30 30 1 10 14
M  V30 31 1 14 16
M  V30 32 1 17 19
M  V30 33 1 20 22
M  V30 34 1 4 30
M  V30 35 1 5 31
M  V30 36 1 7 32
M  V30 37 1 9 33
M  V30 38 1 10 34
M  V30 39 1 11 35
M  V30 40 1 11 36
M  V30 41 1 11 37
M  V30 42 1 12 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 21 48
M  V30 53 1 21 49
M  V30 54 1 21 50
M  V30 55 1 22 51
M  V30 56 1 22 52
M  V30 57 1 27 53
M  V30 58 1 27 54
M  V30 59 1 27 55
M  V30 60 1 29 56
M  V30 61 1 29 57
M  V30 62 1 29 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 9 10 12 14 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04839

>  <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]

>  <SYNONYMS>
Cyproterone 17-O-acetate; Cyproterone acetate

$$$$
DB04840
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 2.9016 2.0383 0.47 0
M  V30 2 C 1.6269 2.2124 0.3944 0
M  V30 3 N 0.7311 1.185 0.4269 0
M  V30 4 N 1.1126 3.445 0.2455 0
M  V30 5 C 1.2351 -0.1887 0.2836 0
M  V30 6 C -0.6044 1.2788 1.0131 0
M  V30 7 C 0.1636 -1.1848 -0.1251 0
M  V30 8 C -1.6175 0.583 0.1064 0
M  V30 9 C -1.1961 -0.8311 -0.1942 0
M  V30 10 C 0.5402 -2.504 -0.4246 0
M  V30 11 C -2.1472 -1.782 -0.5892 0
M  V30 12 C -0.4144 -3.4484 -0.8032 0
M  V30 13 C -1.7564 -3.0865 -0.8881 0
M  V30 14 H 3.3655 2.9445 0.4168 0
M  V30 15 H 1.7107 4.2553 0.2062 0
M  V30 16 H 0.185 3.5489 -0.1353 0
M  V30 17 H 2.0179 -0.2159 -0.4849 0
M  V30 18 H 1.6698 -0.5128 1.2374 0
M  V30 19 H -0.9258 2.3137 1.1705 0
M  V30 20 H -0.593 0.8092 2.0057 0
M  V30 21 H -2.5976 0.5886 0.5976 0
M  V30 22 H -1.7088 1.1268 -0.8417 0
M  V30 23 H 1.5862 -2.7989 -0.3684 0
M  V30 24 H -3.1975 -1.5106 -0.6651 0
M  V30 25 H -0.1094 -4.4651 -1.0364 0
M  V30 26 H -2.4989 -3.8205 -1.1899 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 5 7
M  V30 7 1 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 2 11 13
M  V30 13 1 8 9
M  V30 14 1 12 13
M  V30 15 1 1 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 6 19
M  V30 21 1 6 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 12 25
M  V30 27 1 13 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04840

>  <SMILES>
NC(=N)N1CCC2=CC=CC=C2C1

>  <SYNONYMS>
Debrisochinum; Debrisoquin; Debrisoquina; Debrisoquine; Débrisoquine; Debrisoquinum

$$$$
DB04841
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 F -4.9744 -2.1639 -1.9233 0
M  V30 2 C -3.9941 -1.776 -1.0966 0
M  V30 3 C -2.6868 -1.7241 -1.5639 0
M  V30 4 C -4.3 -1.432 0.2138 0
M  V30 5 C -1.6639 -1.3189 -0.7049 0
M  V30 6 C -3.2791 -1.0265 1.0749 0
M  V30 7 C -1.9464 -0.9584 0.6264 0
M  V30 8 C -0.8013 -0.5293 1.5593 0
M  V30 9 N -1.054 0.7644 2.267 0
M  V30 10 C -0.491 -1.6878 2.5268 0
M  V30 11 C 0.1685 1.2355 2.976 0
M  V30 12 C -1.4561 1.8523 1.3459 0
M  V30 13 C 0.4837 -2.642 2.1783 0
M  V30 14 C -1.18 -1.8425 3.7452 0
M  V30 15 C 1.1539 2.1203 2.1575 0
M  V30 16 C -0.3861 2.2877 0.3094 0
M  V30 17 C 0.7678 -3.7114 3.0296 0
M  V30 18 C -0.8936 -2.9124 4.5945 0
M  V30 19 N 1.0021 1.9605 0.7041 0
M  V30 20 C 0.0773 -3.8356 4.2289 0
M  V30 21 C 1.9868 2.7543 -0.0363 0
M  V30 22 F 0.3523 -4.862 5.0448 0
M  V30 23 C 2.1973 2.3478 -1.4725 0
M  V30 24 C 1.8119 1.1937 -2.0433 0
M  V30 25 C 2.029 0.8579 -3.4551 0
M  V30 26 C 3.2412 1.1199 -4.1057 0
M  V30 27 C 1.0088 0.2066 -4.1603 0
M  V30 28 C 3.4209 0.7579 -5.4432 0
M  V30 29 C 1.1881 -0.1542 -5.4979 0
M  V30 30 C 2.3937 0.1233 -6.1391 0
M  V30 31 H -2.4725 -2.0032 -2.5903 0
M  V30 32 H -5.3278 -1.4816 0.5581 0
M  V30 33 H -0.6426 -1.2884 -1.0776 0
M  V30 34 H -3.5237 -0.7524 2.0988 0
M  V30 35 H 0.0915 -0.4062 0.9339 0
M  V30 36 H 0.7257 0.4002 3.4146 0
M  V30 37 H -0.1676 1.8285 3.8372 0
M  V30 38 H -2.3966 1.6268 0.8317 0
M  V30 39 H -1.6972 2.7257 1.9693 0
M  V30 40 H 1.0253 -2.5558 1.2386 0
M  V30 41 H -1.9397 -1.1202 4.0369 0
M  V30 42 H 2.174 1.8532 2.4598 0
M  V30 43 H 1.0004 3.1725 2.4339 0
M  V30 44 H -0.506 3.3666 0.145 0
M  V30 45 H -0.6086 1.7893 -0.6402 0
M  V30 46 H 1.5192 -4.4476 2.7638 0
M  V30 47 H -1.4218 -3.0299 5.5349 0
M  V30 48 H 2.9701 2.6654 0.4443 0
M  V30 49 H 1.726 3.8201 -0.001 0
M  V30 50 H 2.7184 3.0905 -2.0733 0
M  V30 51 H 1.2899 0.4429 -1.4563 0
M  V30 52 H 4.061 1.5975 -3.5749 0
M  V30 53 H 0.0604 -0.0145 -3.6762 0
M  V30 54 H 4.3651 0.9672 -5.9391 0
M  V30 55 H 0.3868 -0.6516 -6.0379 0
M  V30 56 H 2.5342 -0.1583 -7.1794 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 1 21 23
M  V30 23 2 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 16 19
M  V30 32 1 18 20
M  V30 33 1 29 30
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 8 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 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 17 46
M  V30 50 1 18 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 26 52
M  V30 56 1 27 53
M  V30 57 1 28 54
M  V30 58 1 29 55
M  V30 59 1 30 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04841

>  <SMILES>
FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

>  <SYNONYMS>
1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine; Flunarizina; Flunarizine; Flunarizinum

$$$$
DB04842
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 F 6.3401 3.688 2.1634 0
M  V30 2 C 5.3363 3.4533 1.3082 0
M  V30 3 C 4.0326 3.745 1.6857 0
M  V30 4 C 5.6137 2.9269 0.0547 0
M  V30 5 C 2.9836 3.5041 0.7949 0
M  V30 6 C 4.5667 2.6844 -0.836 0
M  V30 7 C 3.233 2.9606 -0.4768 0
M  V30 8 C 2.1256 2.6964 -1.4956 0
M  V30 9 C 1.9455 3.8821 -2.4441 0
M  V30 10 C 0.7601 2.2519 -0.9143 0
M  V30 11 C 2.3173 3.7589 -3.795 0
M  V30 12 C 1.4209 5.1082 -1.9979 0
M  V30 13 C 0.8295 0.8965 -0.1951 0
M  V30 14 C 2.1626 4.8311 -4.6753 0
M  V30 15 C 1.2678 6.179 -2.8804 0
M  V30 16 C -0.5597 0.469 0.3001 0
M  V30 17 C 1.639 6.0303 -4.2101 0
M  V30 18 N -0.5249 -0.7535 1.1243 0
M  V30 19 F 1.4909 7.0582 -5.056 0
M  V30 20 C -0.2216 -1.9461 0.32 0
M  V30 21 C -1.824 -0.9329 1.7923 0
M  V30 22 C -0.1097 -3.2 1.1847 0
M  V30 23 C -1.7852 -2.1015 2.7703 0
M  V30 24 C -1.2926 -3.4034 2.1322 0
M  V30 25 N -2.3884 -4.2164 1.5446 0
M  V30 26 C -0.8353 -4.3292 3.2782 0
M  V30 27 C -3.253 -3.8233 0.5558 0
M  V30 28 C -2.7413 -5.3505 2.3703 0
M  V30 29 O 0.1073 -4.1814 4.0396 0
M  V30 30 N -1.702 -5.3959 3.336 0
M  V30 31 C -2.9061 -3.9695 -0.791 0
M  V30 32 C -4.5206 -3.3064 0.8518 0
M  V30 33 C -3.782 -3.59 -1.8117 0
M  V30 34 C -5.4023 -2.9232 -0.1626 0
M  V30 35 C -5.0309 -3.0632 -1.4963 0
M  V30 36 H 3.8395 4.1597 2.6698 0
M  V30 37 H 6.6402 2.7119 -0.2228 0
M  V30 38 H 1.9739 3.7488 1.1127 0
M  V30 39 H 4.7978 2.2801 -1.8194 0
M  V30 40 H 2.4656 1.8436 -2.1023 0
M  V30 41 H 0.3488 3.0084 -0.2355 0
M  V30 42 H 0.0381 2.1641 -1.7381 0
M  V30 43 H 2.7315 2.826 -4.1711 0
M  V30 44 H 1.1338 5.2418 -0.9577 0
M  V30 45 H 1.2346 0.1528 -0.8896 0
M  V30 46 H 1.5153 0.9558 0.6574 0
M  V30 47 H 2.4485 4.7391 -5.718 0
M  V30 48 H 0.8657 7.1269 -2.5377 0
M  V30 49 H -0.953 1.2939 0.9087 0
M  V30 50 H -1.2437 0.3486 -0.55 0
M  V30 51 H 0.7422 -1.8294 -0.1869 0
M  V30 52 H -0.9698 -2.0811 -0.4671 0
M  V30 53 H -2.6276 -1.0614 1.0584 0
M  V30 54 H -2.0697 -0.0329 2.3703 0
M  V30 55 H 0.0303 -4.0775 0.5409 0
M  V30 56 H 0.8177 -3.1112 1.7677 0
M  V30 57 H -1.118 -1.8206 3.5975 0
M  V30 58 H -2.7758 -2.2338 3.2235 0
M  V30 59 H -3.692 -5.219 2.8966 0
M  V30 60 H -2.7458 -6.2881 1.8065 0
M  V30 61 H -1.5868 -6.1216 4.027 0
M  V30 62 H -1.9416 -4.3956 -1.0554 0
M  V30 63 H -4.8288 -3.1829 1.887 0
M  V30 64 H -3.488 -3.7116 -2.8506 0
M  V30 65 H -6.3773 -2.5159 0.0911 0
M  V30 66 H -5.7143 -2.7675 -2.2877 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 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 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 15 17
M  V30 37 1 23 24
M  V30 38 1 28 30
M  V30 39 1 34 35
M  V30 40 1 3 36
M  V30 41 1 4 37
M  V30 42 1 5 38
M  V30 43 1 6 39
M  V30 44 1 8 40
M  V30 45 1 10 41
M  V30 46 1 10 42
M  V30 47 1 11 43
M  V30 48 1 12 44
M  V30 49 1 13 45
M  V30 50 1 13 46
M  V30 51 1 14 47
M  V30 52 1 15 48
M  V30 53 1 16 49
M  V30 54 1 16 50
M  V30 55 1 20 51
M  V30 56 1 20 52
M  V30 57 1 21 53
M  V30 58 1 21 54
M  V30 59 1 22 55
M  V30 60 1 22 56
M  V30 61 1 23 57
M  V30 62 1 23 58
M  V30 63 1 28 59
M  V30 64 1 28 60
M  V30 65 1 30 61
M  V30 66 1 31 62
M  V30 67 1 32 63
M  V30 68 1 33 64
M  V30 69 1 34 65
M  V30 70 1 35 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04842

>  <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1

>  <SYNONYMS>
Fluspirilene; Fluspirileno; Fluspirilenum

$$$$
DB04843
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 0.9548 0.0795 -1.114 0
M  V30 2 C 0.1504 -0.6244 -0.5115 0
M  V30 3 O 0.1 -0.6503 0.8648 0
M  V30 4 C -0.9771 -1.5146 -1.1341 0
M  V30 5 C 1.1961 0.0102 1.5259 0 CFG=1
M  V30 6 O -1.1931 -2.5975 -0.1989 0
M  V30 7 C -2.3114 -0.7546 -1.2521 0
M  V30 8 C -0.5114 -2.1075 -2.4713 0
M  V30 9 C 1.0323 1.5411 1.487 0
M  V30 10 C 1.2131 -0.4841 2.9715 0
M  V30 11 C -3.5156 -1.4801 -1.3554 0
M  V30 12 C -2.3838 0.6498 -1.3075 0
M  V30 13 C -0.4558 -1.3159 -3.6351 0
M  V30 14 C -0.0979 -3.449 -2.5732 0
M  V30 15 N 2.0967 2.273 2.3231 0 CHG=1
M  V30 16 C 2.2786 0.2239 3.7971 0
M  V30 17 C -4.7441 -0.8278 -1.4704 0
M  V30 18 C -3.6157 1.3002 -1.4246 0
M  V30 19 C -0.0173 -1.8484 -4.8502 0
M  V30 20 C 0.3402 -3.9798 -3.7891 0
M  V30 21 C 2.1219 1.7396 3.7582 0
M  V30 22 C 3.4722 2.1678 1.6597 0
M  V30 23 C 1.7272 3.761 2.3688 0
M  V30 24 C -4.7939 0.5622 -1.4993 0
M  V30 25 C 0.3794 -3.1798 -4.9268 0
M  V30 26 H 2.1339 -0.2955 1.0456 0
M  V30 27 H -1.7121 -2.2295 0.5368 0
M  V30 28 H 1.0858 1.942 0.4696 0
M  V30 29 H 0.0511 1.8205 1.8929 0
M  V30 30 H 1.3822 -1.5677 2.9899 0
M  V30 31 H 0.2256 -0.3321 3.4272 0
M  V30 32 H -3.5008 -2.5704 -1.3613 0
M  V30 33 H -1.4886 1.2662 -1.2919 0
M  V30 34 H -0.7544 -0.2701 -3.6136 0
M  V30 35 H -0.1189 -4.1044 -1.7041 0
M  V30 36 H 2.2111 -0.1147 4.8377 0
M  V30 37 H 3.2746 -0.0673 3.4452 0
M  V30 38 H -5.6612 -1.4071 -1.5519 0
M  V30 39 H -3.6589 2.3857 -1.4772 0
M  V30 40 H 0.0119 -1.2227 -5.7391 0
M  V30 41 H 0.6471 -5.0213 -3.8473 0
M  V30 42 H 2.9434 2.2377 4.2852 0
M  V30 43 H 1.1743 2.0319 4.2269 0
M  V30 44 H 3.402 2.5909 0.6532 0
M  V30 45 H 3.7737 1.1206 1.6062 0
M  V30 46 H 4.1877 2.7344 2.263 0
M  V30 47 H 2.4818 4.2854 2.9628 0
M  V30 48 H 0.7407 3.8606 2.8315 0
M  V30 49 H 1.7081 4.1445 1.3443 0
M  V30 50 H -5.7511 1.0687 -1.6009 0
M  V30 51 H 0.7166 -3.5948 -5.8732 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 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 1 15 23
M  V30 23 2 17 24
M  V30 24 2 19 25
M  V30 25 1 16 21
M  V30 26 1 18 24
M  V30 27 1 20 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 9 28
M  V30 31 1 9 29
M  V30 32 1 10 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 14 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 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 23 49
M  V30 52 1 24 50
M  V30 53 1 25 51
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>
DB04843

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

>  <SYNONYMS>
Mepenzolate; Mepenzolic acid

$$$$
DB04844
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 -2.7811 -2.1449 0.794 0
M  V30 2 C -1.5924 -1.9074 0.5717 0
M  V30 3 C -0.7556 -2.8183 -0.3097 0 CFG=2
M  V30 4 C -0.9103 -0.7215 1.2146 0
M  V30 5 C 0.7137 -2.5868 0.066 0
M  V30 6 C -1.0209 -2.6213 -1.8119 0
M  V30 7 C 0.1471 -0.1745 0.2493 0 CFG=2
M  V30 8 N 1.1837 -1.1949 -0.0607 0
M  V30 9 C -2.4465 -2.9716 -2.2889 0
M  V30 10 C 0.6795 1.197 0.6682 0
M  V30 11 C 2.4105 -1.0257 0.734 0
M  V30 12 C -2.8189 -4.4291 -2.0155 0
M  V30 13 C -2.5719 -2.6825 -3.7883 0
M  V30 14 C 2.0535 1.4413 0.8051 0
M  V30 15 C -0.2122 2.2691 0.87 0
M  V30 16 C 3.0393 0.3456 0.5117 0
M  V30 17 C 2.5177 2.7213 1.1509 0
M  V30 18 C 0.2437 3.5433 1.2333 0
M  V30 19 C 1.6235 3.7713 1.3764 0
M  V30 20 O -0.5722 4.6256 1.4553 0
M  V30 21 O 1.9929 5.0462 1.7272 0
M  V30 22 C -1.9759 4.4243 1.3815 0
M  V30 23 C 3.3792 5.315 1.8744 0
M  V30 24 H -0.9918 -3.8498 -0.0231 0
M  V30 25 H -0.4696 -1.0331 2.1684 0
M  V30 26 H -1.6862 0.0192 1.4334 0
M  V30 27 H 1.3527 -3.2312 -0.5506 0
M  V30 28 H 0.8429 -2.9297 1.1034 0
M  V30 29 H -0.3044 -3.2361 -2.3733 0
M  V30 30 H -0.8167 -1.5836 -2.0977 0
M  V30 31 H -0.3511 0.0243 -0.7091 0
M  V30 32 H -3.1681 -2.3276 -1.7731 0
M  V30 33 H 2.1994 -1.168 1.8031 0
M  V30 34 H 3.1476 -1.7855 0.4454 0
M  V30 35 H -2.8822 -4.631 -0.9422 0
M  V30 36 H -2.0843 -5.1149 -2.4506 0
M  V30 37 H -3.7982 -4.6669 -2.4451 0
M  V30 38 H -2.3485 -1.6319 -4.0024 0
M  V30 39 H -1.8827 -3.3022 -4.3721 0
M  V30 40 H -3.5895 -2.8838 -4.1399 0
M  V30 41 H -1.2727 2.095 0.7194 0
M  V30 42 H 3.9156 0.4413 1.1638 0
M  V30 43 H 3.38 0.445 -0.5261 0
M  V30 44 H 3.5893 2.8722 1.2316 0
M  V30 45 H -2.2808 4.1459 0.3675 0
M  V30 46 H -2.4632 5.3734 1.6252 0
M  V30 47 H -2.3096 3.6823 2.1144 0
M  V30 48 H 3.8169 4.7091 2.6746 0
M  V30 49 H 3.4879 6.3665 2.1578 0
M  V30 50 H 3.9124 5.1694 0.9293 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 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 1 14 17
M  V30 17 2 15 18
M  V30 18 2 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 7 8
M  V30 24 1 14 16
M  V30 25 1 18 19
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 9 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 15 41
M  V30 44 1 16 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 22 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 23 50
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>
DB04844

>  <SMILES>
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1

>  <SYNONYMS>
1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one; 2-oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine; 2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine; Tetrabenazina; Tetrabenazine; Tetrabenazinum

$$$$
DB04845
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.6684 -0.1593 3.3493 0
M  V30 2 C 7.0959 -1.5753 2.5585 0
M  V30 3 C 6.2765 0.6856 2.8113 0
M  V30 4 N 5.9466 -1.4488 1.9295 0
M  V30 5 C 7.8875 -2.8333 2.6198 0
M  V30 6 C 5.4886 -0.1545 2.0539 0
M  V30 7 C 4.2356 0.2253 1.4833 0
M  V30 8 C 3.649 -0.2381 0.355 0
M  V30 9 C 2.25 0.2541 -0.0111 0 CFG=1
M  V30 10 C 4.3089 -1.2276 -0.5717 0
M  V30 11 N 2.3666 1.1575 -1.1433 0
M  V30 12 C 1.1961 -0.8604 -0.2155 0
M  V30 13 C 1.5261 2.1409 -1.5566 0
M  V30 14 C 1.131 -1.4489 -1.6005 0 CFG=2
M  V30 15 O 1.7413 2.6712 -2.651 0
M  V30 16 C 0.3607 2.6007 -0.6992 0
M  V30 17 O 0.1367 -0.8498 -2.4329 0
M  V30 18 C -0.0743 -2.2374 -2.1238 0 CFG=2
M  V30 19 C -0.9599 2.4683 -1.4797 0 CFG=2
M  V30 20 C -1.2485 -2.5298 -1.2209 0
M  V30 21 C 0.0927 -3.1279 -3.3168 0
M  V30 22 O -0.8947 3.3431 -2.6251 0
M  V30 23 C -2.2811 2.8186 -0.7022 0
M  V30 24 C -2.4522 -1.6149 -1.472 0
M  V30 25 C -2.5381 1.8041 0.4514 0
M  V30 26 C -3.4381 2.835 -1.7297 0
M  V30 27 C -2.1787 4.2219 -0.0721 0
M  V30 28 C -3.5397 -1.7474 -0.3985 0
M  V30 29 O -1.6318 1.5246 1.2449 0
M  V30 30 C -3.9458 1.2332 0.6952 0 CFG=1
M  V30 31 C -3.0675 -1.231 0.9831 0 CFG=1
M  V30 32 C -3.9205 -0.0658 1.546 0 CFG=2
M  V30 33 C -4.7989 2.2888 1.4143 0
M  V30 34 C -3.0548 -2.3964 1.9876 0
M  V30 35 O -5.264 -0.5467 1.6981 0
M  V30 36 H 6.1178 1.7241 3.0637 0
M  V30 37 H 8.8798 -2.6908 2.1803 0
M  V30 38 H 8.005 -3.1693 3.6549 0
M  V30 39 H 7.3835 -3.6293 2.0623 0
M  V30 40 H 3.6993 0.981 2.056 0
M  V30 41 H 1.8873 0.8509 0.8343 0
M  V30 42 H 3.8804 -2.2248 -0.4334 0
M  V30 43 H 5.3902 -1.2972 -0.4308 0
M  V30 44 H 4.1784 -0.9302 -1.6165 0
M  V30 45 H 3.104 0.9825 -1.8144 0
M  V30 46 H 0.2167 -0.4304 0.0283 0
M  V30 47 H 1.3638 -1.6661 0.5095 0
M  V30 48 H 2.0925 -1.6809 -2.0326 0
M  V30 49 H 0.3366 2.0534 0.2367 0
M  V30 50 H 0.5632 3.6515 -0.4597 0
M  V30 51 H -1.0435 1.4499 -1.8721 0
M  V30 52 H -1.5647 -3.5715 -1.3608 0
M  V30 53 H -0.9219 -2.4736 -0.1792 0
M  V30 54 H 0.2962 -4.1547 -2.9971 0
M  V30 55 H -0.8177 -3.1294 -3.9248 0
M  V30 56 H 0.9221 -2.8041 -3.9547 0
M  V30 57 H -0.0378 3.1827 -3.0774 0
M  V30 58 H -2.1436 -0.5663 -1.5209 0
M  V30 59 H -2.8822 -1.8551 -2.4521 0
M  V30 60 H -4.4027 3.0724 -1.2736 0
M  V30 61 H -3.5345 1.8623 -2.2255 0
M  V30 62 H -3.2856 3.5911 -2.5078 0
M  V30 63 H -1.4325 4.2503 0.7295 0
M  V30 64 H -1.9049 4.9786 -0.8152 0
M  V30 65 H -3.1279 4.5344 0.3738 0
M  V30 66 H -3.8517 -2.7977 -0.3411 0
M  V30 67 H -4.4203 -1.1936 -0.7413 0
M  V30 68 H -4.4171 0.9978 -0.262 0
M  V30 69 H -2.0344 -0.8787 0.9117 0
M  V30 70 H -3.5447 0.1713 2.5509 0
M  V30 71 H -4.3779 2.5291 2.3971 0
M  V30 72 H -4.8606 3.2238 0.8542 0
M  V30 73 H -5.827 1.942 1.5588 0
M  V30 74 H -4.0529 -2.8262 2.1234 0
M  V30 75 H -2.6936 -2.0612 2.9658 0
M  V30 76 H -2.3896 -3.1967 1.6471 0
M  V30 77 H -5.6414 -0.1209 2.4875 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 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 9 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 14 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 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 4 6
M  V30 36 1 17 18
M  V30 37 1 31 32
M  V30 38 1 3 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 5 39
M  V30 42 1 7 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 10 44
M  V30 47 1 11 45
M  V30 48 1 12 46
M  V30 49 1 12 47
M  V30 50 1 14 48
M  V30 51 1 16 49
M  V30 52 1 16 50
M  V30 53 1 19 51
M  V30 54 1 20 52
M  V30 55 1 20 53
M  V30 56 1 21 54
M  V30 57 1 21 55
M  V30 58 1 21 56
M  V30 59 1 22 57
M  V30 60 1 24 58
M  V30 61 1 24 59
M  V30 62 1 26 60
M  V30 63 1 26 61
M  V30 64 1 26 62
M  V30 65 1 27 63
M  V30 66 1 27 64
M  V30 67 1 27 65
M  V30 68 1 28 66
M  V30 69 1 28 67
M  V30 70 1 30 68
M  V30 71 1 31 69
M  V30 72 1 32 70
M  V30 73 1 33 71
M  V30 74 1 33 72
M  V30 75 1 33 73
M  V30 76 1 34 74
M  V30 77 1 34 75
M  V30 78 1 34 76
M  V30 79 1 35 77
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 9 14 18 19 30 31 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04845

>  <SMILES>
[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1

>  <SYNONYMS>
Aza-epothilone B; Azaepothilone B; Ixabepilone

$$$$
DB04846
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 O 2.9615 3.5078 -0.8565 0
M  V30 2 C 3.4587 3.3986 0.2631 0
M  V30 3 N 4.671 4.0131 0.587 0
M  V30 4 N 2.8792 2.6738 1.2819 0
M  V30 5 C 5.4238 3.8244 1.832 0
M  V30 6 C 5.2983 4.8403 -0.4479 0
M  V30 7 C 1.7275 1.8681 1.1784 0
M  V30 8 C 6.0869 2.458 1.9241 0
M  V30 9 C 6.2807 4.059 -1.305 0
M  V30 10 C 1.3178 1.2811 -0.0215 0
M  V30 11 C 0.9983 1.6216 2.3467 0
M  V30 12 C 0.1711 0.4753 -0.0612 0
M  V30 13 C -0.1411 0.8136 2.3144 0
M  V30 14 C -0.5471 0.2263 1.1144 0
M  V30 15 C -0.2466 -0.1411 -1.3483 0
M  V30 16 O -1.6997 -0.5066 1.0549 0
M  V30 17 O -0.6633 -1.298 -1.3771 0
M  V30 18 C -0.1106 0.6785 -2.6053 0
M  V30 19 C -1.7111 -1.636 1.9417 0
M  V30 20 C -2.2386 -2.8745 1.2019 0 CFG=2
M  V30 21 O -1.239 -3.3519 0.2853 0
M  V30 22 C -3.5474 -2.5982 0.432 0
M  V30 23 N -4.0466 -3.8511 -0.154 0
M  V30 24 C -5.1057 -3.7145 -1.1675 0
M  V30 25 C -6.295 -2.8844 -0.6583 0
M  V30 26 C -5.5984 -5.1439 -1.4618 0
M  V30 27 C -4.5624 -3.1099 -2.4738 0
M  V30 28 H 3.2213 2.8374 2.2127 0
M  V30 29 H 4.7491 3.9688 2.6818 0
M  V30 30 H 6.187 4.6066 1.9114 0
M  V30 31 H 5.7981 5.6895 0.0314 0
M  V30 32 H 4.5242 5.2651 -1.0971 0
M  V30 33 H 6.7922 2.3013 1.1034 0
M  V30 34 H 5.3532 1.6473 1.8877 0
M  V30 35 H 6.6387 2.3706 2.8653 0
M  V30 36 H 5.8034 3.1838 -1.7574 0
M  V30 37 H 7.1325 3.7114 -0.7135 0
M  V30 38 H 6.6684 4.6926 -2.1087 0
M  V30 39 H 1.9002 1.428 -0.9265 0
M  V30 40 H 1.2938 2.0696 3.2922 0
M  V30 41 H -0.7164 0.6636 3.2239 0
M  V30 42 H -0.1923 1.7476 -2.3904 0
M  V30 43 H 0.849 0.4646 -3.0817 0
M  V30 44 H -0.9249 0.4187 -3.2883 0
M  V30 45 H -0.7098 -1.8595 2.3331 0
M  V30 46 H -2.3738 -1.3919 2.7794 0
M  V30 47 H -2.3952 -3.6743 1.9352 0
M  V30 48 H -1.0785 -2.6266 -0.3635 0
M  V30 49 H -3.3482 -1.8672 -0.3569 0
M  V30 50 H -4.2918 -2.1839 1.12 0
M  V30 51 H -3.2409 -4.339 -0.5595 0
M  V30 52 H -6.0244 -1.8342 -0.5036 0
M  V30 53 H -7.1211 -2.9012 -1.3788 0
M  V30 54 H -6.6786 -3.2782 0.29 0
M  V30 55 H -5.9984 -5.6228 -0.5599 0
M  V30 56 H -6.3965 -5.1401 -2.2133 0
M  V30 57 H -4.7896 -5.7773 -1.8456 0
M  V30 58 H -4.261 -2.0646 -2.3509 0
M  V30 59 H -3.6941 -3.6687 -2.8417 0
M  V30 60 H -5.3248 -3.1341 -3.2613 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 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 12 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 19 20
M  V30 20 1 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 24 26
M  V30 26 1 24 27
M  V30 27 1 13 14
M  V30 28 1 4 28
M  V30 29 1 5 29
M  V30 30 1 5 30
M  V30 31 1 6 31
M  V30 32 1 6 32
M  V30 33 1 8 33
M  V30 34 1 8 34
M  V30 35 1 8 35
M  V30 36 1 9 36
M  V30 37 1 9 37
M  V30 38 1 9 38
M  V30 39 1 10 39
M  V30 40 1 11 40
M  V30 41 1 13 41
M  V30 42 1 18 42
M  V30 43 1 18 43
M  V30 44 1 18 44
M  V30 45 1 19 45
M  V30 46 1 19 46
M  V30 47 1 20 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 51 1 23 51
M  V30 52 1 25 52
M  V30 53 1 25 53
M  V30 54 1 25 54
M  V30 55 1 26 55
M  V30 56 1 26 56
M  V30 57 1 26 57
M  V30 58 1 27 58
M  V30 59 1 27 59
M  V30 60 1 27 60
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>
DB04846

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

>  <SYNONYMS>
Celiprolol; Celiprololum; RS)-N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylurea

$$$$
DB04847
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 2.6346 -3.9139 1.1968 0
M  V30 2 C 1.5542 -3.3949 1.4651 0
M  V30 3 N 0.7315 -3.8175 2.4798 0
M  V30 4 C 1.046 -2.2276 0.6769 0
M  V30 5 C 1.067 -4.9325 3.3408 0
M  V30 6 N -0.1612 -1.7423 1.0714 0
M  V30 7 C 1.7905 -1.7069 -0.379 0
M  V30 8 C -0.0266 -5.166 4.3649 0
M  V30 9 C -0.6572 -0.6841 0.3826 0
M  V30 10 O 3.0096 -2.2197 -0.7549 0
M  V30 11 C 1.2705 -0.6112 -1.0879 0
M  V30 12 O -1.06 -4.526 4.489 0
M  V30 13 O 0.2404 -6.201 5.1866 0
M  V30 14 C 0.0143 -0.0766 -0.7048 0
M  V30 15 C -1.994 -0.1868 0.8619 0
M  V30 16 C 1.9606 -0.0307 -2.1738 0
M  V30 17 C -0.498 1.0269 -1.4266 0
M  V30 18 C 1.4371 1.0583 -2.8696 0
M  V30 19 C 0.2185 1.5981 -2.4821 0
M  V30 20 O -0.264 2.6526 -3.2233 0
M  V30 21 C -0.7793 3.7251 -2.531 0
M  V30 22 C -1.9993 4.2382 -2.9721 0
M  V30 23 C -0.0991 4.3364 -1.4745 0
M  V30 24 C -2.5616 5.3419 -2.3301 0
M  V30 25 C -0.664 5.4402 -0.8341 0
M  V30 26 C -1.8959 5.9395 -1.2591 0
M  V30 27 H -0.1463 -3.3151 2.6182 0
M  V30 28 H 2.0063 -4.7021 3.8518 0
M  V30 29 H 1.1844 -5.8242 2.7182 0
M  V30 30 H 3.2277 -2.977 -0.1646 0
M  V30 31 H -0.5344 -6.2379 5.7863 0
M  V30 32 H -2.7407 -0.2695 0.0662 0
M  V30 33 H -1.9193 0.854 1.1917 0
M  V30 34 H -2.3466 -0.7806 1.7121 0
M  V30 35 H 2.9226 -0.4352 -2.4867 0
M  V30 36 H -1.4674 1.4478 -1.1714 0
M  V30 37 H 1.9844 1.4837 -3.7063 0
M  V30 38 H -2.5119 3.7769 -3.8115 0
M  V30 39 H 0.8695 3.9662 -1.151 0
M  V30 40 H -3.5151 5.7395 -2.668 0
M  V30 41 H -0.1399 5.9158 -0.0091 0
M  V30 42 H -2.3328 6.8019 -0.7615 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 2 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 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 2 14 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 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 11 14
M  V30 27 2 18 19
M  V30 28 1 25 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 10 30
M  V30 33 1 13 31
M  V30 34 1 15 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 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04847

>  <SMILES>
CC1=NC(C(=O)NCC(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2

>  <SYNONYMS>
Roxadustat; Roxadustatum

$$$$
DB04849
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 F 0.6388 2.9573 -3.2775 0
M  V30 2 C -0.4136 3.1513 -4.0882 0
M  V30 3 C -1.6243 2.4939 -3.8415 0
M  V30 4 C -0.313 4.0336 -5.1786 0
M  V30 5 O -1.7711 1.6575 -2.7593 0
M  V30 6 C -2.7412 2.7311 -4.6408 0
M  V30 7 C -1.44 4.2381 -5.9769 0
M  V30 8 C 0.7287 4.8415 -5.7119 0
M  V30 9 C -0.9959 0.5005 -2.7845 0
M  V30 10 C -2.6663 3.6043 -5.7322 0
M  V30 11 N -1.0806 5.1312 -6.9614 0
M  V30 12 C 0.2318 5.5087 -6.8125 0
M  V30 13 N -0.7775 -0.0884 -3.9769 0
M  V30 14 C -0.5609 -0.0089 -1.5586 0
M  V30 15 C 0.8779 6.4689 -7.7398 0
M  V30 16 C -0.0639 -1.2136 -3.9282 0
M  V30 17 C 0.1649 -1.1974 -1.6515 0
M  V30 18 C -0.7997 0.5878 -0.2971 0
M  V30 19 N 0.4168 -1.7989 -2.8217 0
M  V30 20 C 0.639 -1.7762 -0.4811 0
M  V30 21 C -0.3151 -0.003 0.8694 0
M  V30 22 C 0.4086 -1.2033 0.776 0
M  V30 23 O -0.5005 0.4981 2.1322 0
M  V30 24 O 0.8557 -1.7292 1.9621 0
M  V30 25 C -1.1311 1.7655 2.2531 0
M  V30 26 C 1.499 -3.0011 1.9314 0
M  V30 27 C 1.84 -3.415 3.362 0
M  V30 28 C 0.58 -3.5683 4.2231 0
M  V30 29 N 0.8861 -4.1145 5.5505 0
M  V30 30 C -0.333 -4.3917 6.3145 0
M  V30 31 C 1.6519 -3.1947 6.396 0
M  V30 32 C 0.1913 -4.5964 7.7258 0
M  V30 33 C 1.461 -3.7568 7.7984 0
M  V30 34 H -3.6773 2.2234 -4.4225 0
M  V30 35 H 1.7369 4.9181 -5.3245 0
M  V30 36 H -3.5321 3.7799 -6.3628 0
M  V30 37 H -1.7013 5.4611 -7.6877 0
M  V30 38 H 0.8652 6.0822 -8.7637 0
M  V30 39 H 1.9203 6.6466 -7.457 0
M  V30 40 H 0.3539 7.4298 -7.7249 0
M  V30 41 H 0.1446 -1.7052 -4.8722 0
M  V30 42 H -1.3655 1.5135 -0.2628 0
M  V30 43 H 1.204 -2.6971 -0.5841 0
M  V30 44 H -0.5686 2.5411 1.7231 0
M  V30 45 H -1.1453 2.0321 3.3144 0
M  V30 46 H -2.1692 1.7225 1.9078 0
M  V30 47 H 2.4302 -2.9322 1.3571 0
M  V30 48 H 0.8406 -3.7531 1.4801 0
M  V30 49 H 2.3944 -4.3606 3.3362 0
M  V30 50 H 2.4951 -2.6539 3.802 0
M  V30 51 H 0.0559 -2.6076 4.3069 0
M  V30 52 H -0.1002 -4.2602 3.7103 0
M  V30 53 H -0.8571 -5.2798 5.948 0
M  V30 54 H -1.0269 -3.5413 6.2945 0
M  V30 55 H 2.712 -3.1652 6.1264 0
M  V30 56 H 1.2512 -2.1739 6.3511 0
M  V30 57 H 0.4352 -5.6514 7.8982 0
M  V30 58 H -0.5421 -4.2939 8.4798 0
M  V30 59 H 2.309 -4.388 8.0879 0
M  V30 60 H 1.3715 -2.9546 8.5382 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 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 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 2 17 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 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 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 7 10
M  V30 34 1 11 12
M  V30 35 1 17 19
M  V30 36 2 21 22
M  V30 37 1 32 33
M  V30 38 1 6 34
M  V30 39 1 8 35
M  V30 40 1 10 36
M  V30 41 1 11 37
M  V30 42 1 15 38
M  V30 43 1 15 39
M  V30 44 1 15 40
M  V30 45 1 16 41
M  V30 46 1 18 42
M  V30 47 1 20 43
M  V30 48 1 25 44
M  V30 49 1 25 45
M  V30 50 1 25 46
M  V30 51 1 26 47
M  V30 52 1 26 48
M  V30 53 1 27 49
M  V30 54 1 27 50
M  V30 55 1 28 51
M  V30 56 1 28 52
M  V30 57 1 30 53
M  V30 58 1 30 54
M  V30 59 1 31 55
M  V30 60 1 31 56
M  V30 61 1 32 57
M  V30 62 1 32 58
M  V30 63 1 33 59
M  V30 64 1 33 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04849

>  <SMILES>
COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1

>  <SYNONYMS>


$$$$
DB04850
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 F -1.2107 0.9684 1.3722 0
M  V30 2 C -0.3214 1.1054 0.3756 0
M  V30 3 C -0.5264 0.4551 -0.8454 0
M  V30 4 C 0.8073 1.8947 0.6103 0
M  V30 5 C 0.452 0.6297 -1.8271 0
M  V30 6 C -1.7186 -0.3813 -1.08 0
M  V30 7 C 1.7767 2.0612 -0.3822 0
M  V30 8 F 0.3145 0.0561 -3.0329 0
M  V30 9 C 1.5878 1.4139 -1.6069 0
M  V30 10 C -2.9578 0.127 -0.9392 0
M  V30 11 C -1.5215 -1.8136 -1.5083 0
M  V30 12 N 2.93 2.8404 -0.1511 0
M  V30 13 C -4.2316 -0.6477 -1.1268 0
M  V30 14 C -2.7814 -2.3718 -2.1712 0
M  V30 15 C 3.0375 3.9165 0.714 0
M  V30 16 C 4.1637 2.6627 -0.8533 0
M  V30 17 N -3.9758 -2.0618 -1.3887 0
M  V30 18 O 2.1628 4.4237 1.3977 0
M  V30 19 O 4.3212 4.4007 0.6885 0
M  V30 20 C 5.1461 3.4674 -0.0276 0 CFG=1
M  V30 21 C -4.8736 -3.0812 -1.088 0
M  V30 22 C 5.9667 2.6272 0.9591 0
M  V30 23 O -4.6178 -4.2646 -1.3393 0
M  V30 24 C -6.1888 -2.7055 -0.3583 0 CFG=1
M  V30 25 O 5.0996 1.7916 1.7325 0
M  V30 26 O -6.9177 -1.6815 -1.0348 0
M  V30 27 C -7.082 -3.9475 -0.2148 0
M  V30 28 C 5.7324 1.0262 2.6484 0
M  V30 29 O -6.5097 -4.9188 0.6549 0
M  V30 30 N 7.0624 0.9162 2.675 0
M  V30 31 C 5.1054 0.2497 3.6332 0
M  V30 32 O 7.3258 0.0464 3.7262 0
M  V30 33 C 6.1525 -0.3436 4.289 0
M  V30 34 H 0.9052 2.3583 1.5883 0
M  V30 35 H 2.2963 1.5125 -2.4227 0
M  V30 36 H -3.0935 1.1673 -0.6494 0
M  V30 37 H -0.6865 -1.9263 -2.2068 0
M  V30 38 H -1.2806 -2.4087 -0.618 0
M  V30 39 H -4.8395 -0.5308 -0.2262 0
M  V30 40 H -4.7871 -0.2433 -1.9798 0
M  V30 41 H -2.9221 -1.9262 -3.1644 0
M  V30 42 H -2.6665 -3.4502 -2.32 0
M  V30 43 H 4.4394 1.6081 -0.9534 0
M  V30 44 H 4.0538 3.1072 -1.8494 0
M  V30 45 H 5.8289 4.0316 -0.6722 0
M  V30 46 H 6.5154 3.3025 1.628 0
M  V30 47 H 6.67 2.0089 0.3871 0
M  V30 48 H -5.9097 -2.3412 0.6375 0
M  V30 49 H -7.7102 -1.493 -0.502 0
M  V30 50 H -7.2845 -4.4128 -1.1864 0
M  V30 51 H -8.0537 -3.6625 0.2032 0
M  V30 52 H -5.7218 -5.2638 0.1836 0
M  V30 53 H 4.0515 0.1438 3.836 0
M  V30 54 H 6.238 -1.0265 5.1212 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 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 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 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 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 7 9
M  V30 34 1 14 17
M  V30 35 1 19 20
M  V30 36 1 32 33
M  V30 37 1 4 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 13 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 24 48
M  V30 52 1 26 49
M  V30 53 1 27 50
M  V30 54 1 27 51
M  V30 55 1 29 52
M  V30 56 1 31 53
M  V30 57 1 33 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04850

>  <SMILES>
OC[C@H](O)C(=O)N1CCC(=CC1)C1=C(F)C=C(C=C1F)N1C[C@H](COC2=NOC=C2)OC1=O

>  <SYNONYMS>


$$$$
DB04852
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.798 -1.7564 -2.7954 0
M  V30 2 C 1.5773 -1.6745 -1.85 0
M  V30 3 N 1.5052 -2.4705 -0.7265 0
M  V30 4 C 2.6953 -0.6172 -1.7719 0 CFG=2
M  V30 5 C 0.4881 -3.5024 -0.5537 0 CFG=2
M  V30 6 C 2.254 0.5148 -0.8489 0
M  V30 7 C 3.0924 -0.1026 -3.1707 0
M  V30 8 C -0.1065 -3.3468 0.8403 0
M  V30 9 C 1.0725 -4.9035 -0.8548 0
M  V30 10 C 1.0667 1.2227 -1.1008 0
M  V30 11 C 3.0113 0.845 0.282 0
M  V30 12 C 4.2231 0.931 -3.1535 0
M  V30 13 C 3.692 -1.1924 -4.0661 0
M  V30 14 C 0.2219 -4.1789 1.9217 0
M  V30 15 C -0.9872 -2.2748 1.0734 0
M  V30 16 O 1.4342 -5.0413 -2.2284 0
M  V30 17 C 0.6187 2.2262 -0.2308 0
M  V30 18 C 2.5799 1.8476 1.15 0
M  V30 19 C 4.7421 0.9465 -4.5867 0
M  V30 20 C 4.4094 -0.4246 -5.1711 0
M  V30 21 C -0.3299 -3.9571 3.1872 0
M  V30 22 C -1.532 -2.0509 2.3384 0
M  V30 23 C 1.3887 2.5288 0.8994 0
M  V30 24 C -0.6842 2.9443 -0.4888 0
M  V30 25 C -1.2062 -2.8949 3.395 0
M  V30 26 N -1.7952 2.3249 0.2215 0
M  V30 27 C -2.2069 2.7079 1.4753 0
M  V30 28 C -2.611 1.3199 -0.2648 0
M  V30 29 N -1.6349 3.6882 2.2038 0
M  V30 30 C -3.2879 1.9125 1.8405 0
M  V30 31 C -3.5474 1.0347 0.7367 0
M  V30 32 C -2.604 0.6321 -1.4906 0
M  V30 33 C -2.1975 3.8757 3.4151 0
M  V30 34 C -3.8573 2.1268 3.1178 0
M  V30 35 C -4.4996 0.0188 0.4958 0
M  V30 36 C -3.5538 -0.3711 -1.6959 0
M  V30 37 C -3.2772 3.1393 3.8999 0
M  V30 38 C -1.5995 4.9531 4.2739 0
M  V30 39 C -5.0216 1.346 3.6524 0
M  V30 40 C -4.4905 -0.6765 -0.717 0
M  V30 41 H 2.1108 -2.2713 0.0573 0
M  V30 42 H 3.5697 -1.1136 -1.3273 0
M  V30 43 H -0.3118 -3.3261 -1.2846 0
M  V30 44 H 2.2223 0.3329 -3.6821 0
M  V30 45 H 1.9727 -5.0913 -0.2595 0
M  V30 46 H 0.3335 -5.6802 -0.6293 0
M  V30 47 H 0.4751 0.9699 -1.9792 0
M  V30 48 H 3.9383 0.3213 0.5018 0
M  V30 49 H 5.0255 0.6181 -2.474 0
M  V30 50 H 3.8837 1.9231 -2.8401 0
M  V30 51 H 4.4167 -1.7983 -3.5084 0
M  V30 52 H 2.9356 -1.8687 -4.475 0
M  V30 53 H 0.9143 -5.0079 1.8088 0
M  V30 54 H -1.2437 -1.5938 0.2626 0
M  V30 55 H 1.7377 -5.9545 -2.3593 0
M  V30 56 H 3.1656 2.0933 2.032 0
M  V30 57 H 4.2376 1.7285 -5.166 0
M  V30 58 H 5.816 1.1553 -4.6198 0
M  V30 59 H 3.7548 -0.3078 -6.0423 0
M  V30 60 H 5.3074 -0.9544 -5.5044 0
M  V30 61 H -0.069 -4.6112 4.0153 0
M  V30 62 H -2.203 -1.2104 2.4953 0
M  V30 63 H 1.0557 3.2939 1.5993 0
M  V30 64 H -0.9239 2.9552 -1.5581 0
M  V30 65 H -0.6151 3.9951 -0.1837 0
M  V30 66 H -1.6289 -2.719 4.3803 0
M  V30 67 H -1.8799 0.8526 -2.2678 0
M  V30 68 H -5.2414 -0.2327 1.2471 0
M  V30 69 H -3.5529 -0.9218 -2.6341 0
M  V30 70 H -3.6701 3.3552 4.89 0
M  V30 71 H -1.2242 4.5261 5.2091 0
M  V30 72 H -0.7632 5.4404 3.7624 0
M  V30 73 H -2.3508 5.7159 4.5012 0
M  V30 74 H -5.8999 1.4995 3.0179 0
M  V30 75 H -5.2843 1.6553 4.6693 0
M  V30 76 H -4.7773 0.2796 3.6817 0
M  V30 77 H -5.2211 -1.4616 -0.8935 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 6 11
M  V30 11 1 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 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 2 21 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 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 1 33 38
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 18 23
M  V30 41 1 19 20
M  V30 42 1 22 25
M  V30 43 1 30 31
M  V30 44 1 34 37
M  V30 45 1 36 40
M  V30 46 1 3 41
M  V30 47 1 4 42
M  V30 48 1 5 43
M  V30 49 1 7 44
M  V30 50 1 9 45
M  V30 51 1 9 46
M  V30 52 1 10 47
M  V30 53 1 11 48
M  V30 54 1 12 49
M  V30 55 1 12 50
M  V30 56 1 13 51
M  V30 57 1 13 52
M  V30 58 1 14 53
M  V30 59 1 15 54
M  V30 60 1 16 55
M  V30 61 1 18 56
M  V30 62 1 19 57
M  V30 63 1 19 58
M  V30 64 1 20 59
M  V30 65 1 20 60
M  V30 66 1 21 61
M  V30 67 1 22 62
M  V30 68 1 23 63
M  V30 69 1 24 64
M  V30 70 1 24 65
M  V30 71 1 25 66
M  V30 72 1 32 67
M  V30 73 1 35 68
M  V30 74 1 36 69
M  V30 75 1 37 70
M  V30 76 1 38 71
M  V30 77 1 38 72
M  V30 78 1 38 73
M  V30 79 1 39 74
M  V30 80 1 39 75
M  V30 81 1 39 76
M  V30 82 1 40 77
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>
DB04852

>  <SMILES>
CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)[C@H](C2CCCC2)C(=O)N[C@@H](CO)C2=CC=CC=C2)C(C)=C1

>  <SYNONYMS>
Implitapide

$$$$
DB04853
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 2.6266 2.786 -1.1136 0
M  V30 2 C 2.1707 1.4152 -0.9788 0 CFG=1
M  V30 3 C 3.7303 2.9809 -0.1895 0 CFG=1
M  V30 4 N 1.8165 0.9054 -2.2859 0
M  V30 5 C 3.3187 0.6483 -0.3168 0 CFG=1
M  V30 6 C 3.8531 1.7039 0.6364 0 CFG=2
M  V30 7 C 4.9802 3.2729 -1.0223 0
M  V30 8 C 0.7823 0.05 -2.5427 0
M  V30 9 C 2.444 1.1608 -3.4762 0
M  V30 10 O 2.9325 -0.5283 0.3792 0
M  V30 11 O 2.976 1.7516 1.7748 0
M  V30 12 O 4.8031 4.4907 -1.7418 0
M  V30 13 N -0.1008 -0.45 -1.6716 0
M  V30 14 C 0.8447 -0.1902 -3.901 0
M  V30 15 N 1.8899 0.5062 -4.4764 0
M  V30 16 C -0.9951 -1.2754 -2.2535 0
M  V30 17 C -0.124 -1.0589 -4.4196 0
M  V30 18 N -1.0356 -1.5903 -3.5719 0
M  V30 19 N -1.9901 -1.8845 -1.4796 0
M  V30 20 N -0.1919 -1.3961 -5.7531 0
M  V30 21 N -2.0948 -1.673 -0.1469 0
M  V30 22 C -3.052 -2.3205 0.432 0
M  V30 23 C -3.3281 -2.1888 1.9158 0
M  V30 24 C -4.5704 -1.3146 2.1138 0
M  V30 25 C -2.1338 -1.6425 2.7048 0
M  V30 26 C -4.9028 -1.1357 3.5933 0
M  V30 27 C -2.4716 -1.475 4.1843 0
M  V30 28 C -3.709 -0.6037 4.3809 0
M  V30 29 H 1.2662 1.4224 -0.359 0
M  V30 30 H 3.4751 3.8503 0.4264 0
M  V30 31 H 4.087 0.377 -1.0501 0
M  V30 32 H 4.8606 1.4891 1.0038 0
M  V30 33 H 5.8624 3.3814 -0.3847 0
M  V30 34 H 5.17 2.4858 -1.7584 0
M  V30 35 H 3.2936 1.8263 -3.5592 0
M  V30 36 H 2.414 -0.2307 1.1554 0
M  V30 37 H 3.3179 2.428 2.3881 0
M  V30 38 H 3.9094 4.4578 -2.1358 0
M  V30 39 H -2.5914 -2.4832 -2.0308 0
M  V30 40 H -0.9156 -2.0273 -6.0543 0
M  V30 41 H 0.4848 -1.0021 -6.3909 0
M  V30 42 H -3.7369 -2.9793 -0.1327 0
M  V30 43 H -3.5519 -3.2024 2.2745 0
M  V30 44 H -4.4109 -0.33 1.6545 0
M  V30 45 H -5.4305 -1.7589 1.5978 0
M  V30 46 H -1.2747 -2.3158 2.5984 0
M  V30 47 H -1.821 -0.6714 2.2994 0
M  V30 48 H -5.7505 -0.4493 3.7002 0
M  V30 49 H -5.217 -2.0987 4.0144 0
M  V30 50 H -1.6193 -1.0282 4.7087 0
M  V30 51 H -2.6429 -2.4607 4.6341 0
M  V30 52 H -3.4878 0.4214 4.0591 0
M  V30 53 H -3.9615 -0.5565 5.4463 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 19 21
M  V30 21 2 21 22
M  V30 22 1 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 5 6
M  V30 29 1 14 15
M  V30 30 1 17 18
M  V30 31 1 27 28
M  V30 32 1 2 29
M  V30 33 1 3 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 7 33
M  V30 37 1 7 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 19 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 25 47
M  V30 51 1 26 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 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>
DB04853

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=C(N\N=C\C3CCCCC3)N=C12

>  <SYNONYMS>
2-((Cyclohexylmethylene)hydrazino)adenosine; Binodenoson

$$$$
DB04854
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 S -1.936 2.8244 -2.1783 0
M  V30 2 C -2.107 1.4968 -1.0986 0
M  V30 3 C -3.6367 3.0249 -2.2378 0
M  V30 4 N -3.3577 1.2105 -0.7929 0
M  V30 5 C -0.9469 0.7504 -0.5668 0
M  V30 6 C -4.2372 2.0707 -1.4331 0
M  V30 7 C -4.2773 4.0487 -3.0239 0
M  V30 8 C -1.1788 -0.3218 0.3108 0
M  V30 9 C 0.3855 1.0489 -0.887 0
M  V30 10 C -5.6951 1.8856 -1.1965 0
M  V30 11 O -5.4772 4.2635 -3.1249 0
M  V30 12 O -3.4058 4.828 -3.7038 0
M  V30 13 C -0.1207 -1.0707 0.8506 0
M  V30 14 C 1.4483 0.3055 -0.3518 0
M  V30 15 C -0.4266 -2.1544 1.7419 0
M  V30 16 C 1.2051 -0.7579 0.5194 0
M  V30 17 N -0.7085 -3.0234 2.459 0
M  V30 18 O 2.175 -1.537 1.0889 0
M  V30 19 C 3.5392 -1.2534 0.7788 0
M  V30 20 C 4.4554 -2.2411 1.5195 0
M  V30 21 C 4.3009 -2.1129 3.0361 0
M  V30 22 C 4.1841 -3.683 1.0868 0
M  V30 23 H -2.2045 -0.5802 0.5805 0
M  V30 24 H 0.634 1.8665 -1.5604 0
M  V30 25 H -6.1298 2.786 -0.7513 0
M  V30 26 H -5.8765 1.0502 -0.5126 0
M  V30 27 H -6.2129 1.6704 -2.1364 0
M  V30 28 H -3.9864 5.4589 -4.1771 0
M  V30 29 H 2.4558 0.5894 -0.6408 0
M  V30 30 H 3.705 -1.3535 -0.3009 0
M  V30 31 H 3.7885 -0.2318 1.0916 0
M  V30 32 H 5.4929 -1.9961 1.2601 0
M  V30 33 H 3.2914 -2.3818 3.365 0
M  V30 34 H 4.5017 -1.0865 3.3609 0
M  V30 35 H 5.0079 -2.7707 3.5529 0
M  V30 36 H 3.1708 -4.0024 1.3531 0
M  V30 37 H 4.3005 -3.7909 0.0033 0
M  V30 38 H 4.889 -4.3693 1.5681 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 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 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 3 15 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 4 6
M  V30 23 1 14 16
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 14 29
M  V30 31 1 19 30
M  V30 32 1 19 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 37 1 22 36
M  V30 38 1 22 37
M  V30 39 1 22 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04854

>  <SMILES>
CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N

>  <SYNONYMS>
2-(3-cyano-4-isobutoxyphenyl)-4-methyl- 1,3-thiazole-5-carboxylic acid; Febuxostat; Fébuxostat; Febuxostatum

$$$$
DB04857
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 Cl 0.734 4.3282 -2.9384 0
M  V30 2 C 1.3752 2.8432 -2.3298 0
M  V30 3 C 2.7306 2.5182 -2.4229 0
M  V30 4 C 0.4857 1.9494 -1.7227 0
M  V30 5 Cl 3.8898 3.567 -3.1587 0
M  V30 6 C 3.1883 1.3043 -1.905 0
M  V30 7 C 0.9332 0.7236 -1.2013 0
M  V30 8 C 2.2976 0.4154 -1.2967 0
M  V30 9 C -0.0622 -0.2174 -0.5307 0 CFG=2
M  V30 10 C 0.1953 -0.3631 0.9896 0 CFG=1
M  V30 11 C -0.1106 -1.594 -1.2402 0
M  V30 12 C -0.1344 0.88 1.793 0
M  V30 13 C -0.579 -1.5572 1.5992 0 CFG=2
M  V30 14 C -0.8354 -2.6716 -0.4102 0 CFG=1
M  V30 15 N -0.9471 1.7911 1.366 0
M  V30 16 N -0.2589 -2.8247 0.9292 0
M  V30 17 C -2.0887 -1.5063 1.3061 0
M  V30 18 C -2.2545 -2.2331 -0.0341 0
M  V30 19 O -1.0509 2.7933 2.3405 0
M  V30 20 C 1.1235 -3.2582 0.9848 0
M  V30 21 C -1.8893 3.826 1.8345 0
M  V30 22 H -0.5666 2.2185 -1.6422 0
M  V30 23 H 4.2421 1.0435 -1.9701 0
M  V30 24 H 2.6849 -0.5195 -0.8976 0
M  V30 25 H -1.06 0.2225 -0.667 0
M  V30 26 H 1.2666 -0.523 1.1684 0
M  V30 27 H -0.6173 -1.4765 -2.2074 0
M  V30 28 H 0.8967 -1.9526 -1.4812 0
M  V30 29 H 0.3355 0.9558 2.7911 0
M  V30 30 H -0.4098 -1.6187 2.6808 0
M  V30 31 H -0.8574 -3.6198 -0.9582 0
M  V30 32 H -2.4978 -0.4928 1.2691 0
M  V30 33 H -2.6434 -2.0514 2.0807 0
M  V30 34 H -2.7186 -1.5936 -0.7921 0
M  V30 35 H -2.9043 -3.1059 0.1053 0
M  V30 36 H 1.4389 -3.3757 2.0272 0
M  V30 37 H 1.828 -2.5792 0.4971 0
M  V30 38 H 1.2273 -4.241 0.5124 0
M  V30 39 H -2.8893 3.4335 1.6257 0
M  V30 40 H -1.4548 4.2554 0.9265 0
M  V30 41 H -1.9688 4.6096 2.5925 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 10 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 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 19 21
M  V30 21 1 7 8
M  V30 22 1 14 16
M  V30 23 1 17 18
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 10 26
M  V30 29 1 11 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 17 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 20 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 10 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04857

>  <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\C=N\OC)[C@H](C2)C1=CC(Cl)=C(Cl)C=C1

>  <SYNONYMS>


$$$$
DB04859
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 -2.3045 3.7369 -0.397 0
M  V30 2 C -1.3321 3.0022 -0.2245 0
M  V30 3 C -0.0701 3.5717 0.3374 0
M  V30 4 C -1.4101 1.5263 -0.564 0
M  V30 5 C 0.9759 2.7709 0.8102 0
M  V30 6 C 0.0531 4.9601 0.4081 0
M  V30 7 C -2.0017 0.7411 0.6053 0
M  V30 8 C 2.1505 3.3343 1.3402 0
M  V30 9 C 1.214 5.5342 0.9245 0
M  V30 10 C -1.967 -0.7904 0.4627 0
M  V30 11 N 3.1106 2.4742 1.86 0
M  V30 12 C 2.2698 4.7332 1.3949 0
M  V30 13 C -2.6567 -1.2955 -0.8094 0
M  V30 14 C -0.5439 -1.3584 0.5344 0
M  V30 15 C 3.5162 2.6124 3.2477 0
M  V30 16 C 3.5443 5.4134 1.8383 0
M  V30 17 C -2.5952 -2.8231 -0.9037 0
M  V30 18 C -0.5534 -2.8833 0.3983 0
M  V30 19 C 4.5459 3.7127 3.4445 0
M  V30 20 C 3.9629 5.112 3.2735 0
M  V30 21 N -1.203 -3.3012 -0.8519 0
M  V30 22 C -1.1362 -4.7689 -0.9876 0
M  V30 23 C -1.5208 -5.269 -2.3647 0
M  V30 24 C -2.525 -6.2355 -2.5187 0
M  V30 25 C -0.8594 -4.7925 -3.5068 0
M  V30 26 C -2.8653 -6.7073 -3.7881 0
M  V30 27 C -1.2012 -5.2646 -4.7747 0
M  V30 28 C -2.2041 -6.2217 -4.9148 0
M  V30 29 H -2.0484 1.4357 -1.4512 0
M  V30 30 H -0.4282 1.1578 -0.8705 0
M  V30 31 H 0.8885 1.6892 0.8037 0
M  V30 32 H -0.7488 5.6044 0.0523 0
M  V30 33 H -3.0456 1.0555 0.7398 0
M  V30 34 H -1.491 1.0178 1.5366 0
M  V30 35 H 1.294 6.6194 0.9458 0
M  V30 36 H -2.5215 -1.1943 1.3221 0
M  V30 37 H 3.1485 1.5374 1.4742 0
M  V30 38 H -2.1804 -0.8702 -1.7012 0
M  V30 39 H -3.7043 -0.9722 -0.8198 0
M  V30 40 H -0.0789 -1.0828 1.4884 0
M  V30 41 H 0.0826 -0.9353 -0.2595 0
M  V30 42 H 2.645 2.7624 3.8977 0
M  V30 43 H 3.9698 1.663 3.5565 0
M  V30 44 H 3.421 6.501 1.7536 0
M  V30 45 H 4.347 5.1516 1.1371 0
M  V30 46 H -3.0676 -3.1118 -1.8496 0
M  V30 47 H -3.1905 -3.2664 -0.0946 0
M  V30 48 H 0.4879 -3.2276 0.4099 0
M  V30 49 H -1.0534 -3.3297 1.2682 0
M  V30 50 H 5.3904 3.5719 2.7588 0
M  V30 51 H 4.9479 3.6324 4.462 0
M  V30 52 H 3.1204 5.2594 3.9606 0
M  V30 53 H 4.7367 5.8339 3.5632 0
M  V30 54 H -0.1065 -5.1114 -0.8166 0
M  V30 55 H -1.7527 -5.2526 -0.2181 0
M  V30 56 H -3.0512 -6.6257 -1.6509 0
M  V30 57 H -0.0795 -4.0403 -3.4058 0
M  V30 58 H -3.6473 -7.454 -3.8979 0
M  V30 59 H -0.6859 -4.8827 -5.6518 0
M  V30 60 H -2.4708 -6.5883 -5.9023 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 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 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 16 20
M  V30 20 1 17 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 2 25 27
M  V30 27 2 26 28
M  V30 28 1 9 12
M  V30 29 1 18 21
M  V30 30 1 19 20
M  V30 31 1 27 28
M  V30 32 1 4 29
M  V30 33 1 4 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 7 33
M  V30 37 1 7 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 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 17 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 19 51
M  V30 55 1 20 52
M  V30 56 1 20 53
M  V30 57 1 22 54
M  V30 58 1 22 55
M  V30 59 1 24 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04859

>  <SMILES>
O=C(CCC1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(CCCCN2)C=C1

>  <SYNONYMS>
Zanepezil

$$$$
DB04860
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 S 2.9312 0.8949 -1.7091 0
M  V30 2 C 1.2002 0.5495 -1.628 0
M  V30 3 C 3.0042 0.946 0.0031 0
M  V30 4 O 0.5043 0.3828 -2.6159 0
M  V30 5 N 0.8056 0.5225 -0.2967 0
M  V30 6 C 4.2309 1.1905 0.8035 0
M  V30 7 C 1.83 0.7312 0.611 0
M  V30 8 C -0.5611 0.2291 0.0754 0 CFG=2
M  V30 9 O 5.3085 1.3899 0.2532 0
M  V30 10 N 4.0897 1.1827 2.1823 0
M  V30 11 N 1.789 0.7377 1.9776 0
M  V30 12 O -0.8032 -1.1705 -0.1588 0
M  V30 13 C -1.6567 1.0366 -0.6478 0 CFG=2
M  V30 14 C 2.9213 0.964 2.695 0
M  V30 15 C -2.1133 -1.2827 -0.7552 0 CFG=1
M  V30 16 O -2.5986 1.5475 0.3158 0
M  V30 17 C -2.3456 0.006 -1.5316 0 CFG=1
M  V30 18 N 2.7503 0.9479 4.0307 0
M  V30 19 C -2.1486 -2.5254 -1.639 0
M  V30 20 O -3.7265 0.3326 -1.6891 0
M  V30 21 O -1.9554 -3.6899 -0.8381 0
M  V30 22 H -0.6742 0.3818 1.1538 0
M  V30 23 H 0.923 0.5312 2.4481 0
M  V30 24 H -1.2846 1.9012 -1.2048 0
M  V30 25 H -2.8374 -1.3955 0.0619 0
M  V30 26 H -3.4567 1.567 -0.162 0
M  V30 27 H -1.8771 -0.0309 -2.5191 0
M  V30 28 H 1.8655 0.8227 4.4959 0
M  V30 29 H 3.5687 1.1129 4.606 0
M  V30 30 H -3.1104 -2.6209 -2.1512 0
M  V30 31 H -1.3485 -2.5053 -2.3862 0
M  V30 32 H -4.0997 -0.2718 -2.3571 0
M  V30 33 H -1.139 -3.5312 -0.3265 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 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 8 13
M  V30 13 2 10 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 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 5 7
M  V30 22 1 11 14
M  V30 23 1 15 17
M  V30 24 1 8 22
M  V30 25 1 11 23
M  V30 26 1 13 24
M  V30 27 1 15 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 19 30
M  V30 33 1 19 31
M  V30 34 1 20 32
M  V30 35 1 21 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 8 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04860

>  <SMILES>
NC1=NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)S2

>  <SYNONYMS>
7-Deaza-7-thia-8-oxoguanosine; 7-Thia-8-oxoguanosine; 7-TOG; Isatoribine

$$$$
DB04861
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 F 3.4547 2.3289 6.3541 0
M  V30 2 C 2.7939 2.6365 5.2305 0
M  V30 3 C 1.4459 2.3095 5.1188 0
M  V30 4 C 3.4633 3.2791 4.1968 0
M  V30 5 C 0.7429 2.632 3.9502 0
M  V30 6 C 2.7737 3.5932 3.0264 0
M  V30 7 C 1.4232 3.2589 2.8984 0
M  V30 8 C -0.7114 2.284 3.8302 0
M  V30 9 O 0.8359 3.6007 1.7095 0
M  V30 10 C -1.3442 3.065 2.6893 0
M  V30 11 C -0.4585 3.0097 1.4449 0 CFG=2
M  V30 12 C -0.2416 1.6146 0.805 0 CFG=2
M  V30 13 O 0.5311 1.8005 -0.3949 0
M  V30 14 C -1.5651 0.8985 0.454 0
M  V30 15 N -1.3393 -0.4415 -0.1003 0
M  V30 16 C -2.5876 -1.1343 -0.4013 0
M  V30 17 C -2.4115 -2.6001 -0.8635 0 CFG=1
M  V30 18 O -3.722 -3.1216 -1.1449 0
M  V30 19 C -1.4887 -2.8234 -2.0853 0 CFG=2
M  V30 20 O -0.1206 -2.7648 -1.6484 0
M  V30 21 C -1.7598 -1.8595 -3.2415 0
M  V30 22 C 0.8106 -2.7801 -2.6515 0
M  V30 23 C -0.9052 -2.2706 -4.4325 0
M  V30 24 C 0.5048 -2.5478 -3.9989 0
M  V30 25 C 2.1289 -3.0174 -2.2545 0
M  V30 26 C 1.5336 -2.5983 -4.949 0
M  V30 27 C 3.1489 -3.0544 -3.2043 0
M  V30 28 C 2.8408 -2.8487 -4.5432 0
M  V30 29 F 3.818 -2.8898 -5.4585 0
M  V30 30 H 0.9548 1.8118 5.9499 0
M  V30 31 H 4.5134 3.5293 4.307 0
M  V30 32 H 3.2889 4.0944 2.2112 0
M  V30 33 H -0.8075 1.2061 3.6555 0
M  V30 34 H -1.2372 2.5201 4.7628 0
M  V30 35 H -2.3576 2.7038 2.4897 0
M  V30 36 H -1.4409 4.115 2.9989 0
M  V30 37 H -0.9101 3.659 0.6838 0
M  V30 38 H 0.3616 0.9774 1.4619 0
M  V30 39 H 1.3156 2.3175 -0.135 0
M  V30 40 H -2.1103 1.4991 -0.2838 0
M  V30 41 H -2.1822 0.8047 1.3531 0
M  V30 42 H -0.7357 -0.9973 0.502 0
M  V30 43 H -3.2312 -1.1471 0.4887 0
M  V30 44 H -3.1513 -0.5799 -1.1623 0
M  V30 45 H -2.0173 -3.1728 -0.0138 0
M  V30 46 H -3.631 -4.0846 -1.2527 0
M  V30 47 H -1.6688 -3.8497 -2.4382 0
M  V30 48 H -1.4855 -0.8362 -2.9569 0
M  V30 49 H -2.8181 -1.8589 -3.5239 0
M  V30 50 H -1.3157 -3.1785 -4.891 0
M  V30 51 H -0.9256 -1.4737 -5.1849 0
M  V30 52 H 2.3576 -3.1743 -1.204 0
M  V30 53 H 1.3307 -2.4349 -6.0031 0
M  V30 54 H 4.176 -3.2404 -2.909 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 11 12
M  V30 12 1 12 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 19 20
M  V30 20 1 19 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 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 6 7
M  V30 30 1 10 11
M  V30 31 1 23 24
M  V30 32 1 27 28
M  V30 33 1 3 30
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 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 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 17 45
M  V30 49 1 18 46
M  V30 50 1 19 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 23 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 26 53
M  V30 57 1 27 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 11 12 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04861

>  <SMILES>
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

>  <SYNONYMS>
Narbivolol; Nebivolol; Nebivololum

$$$$
DB04862
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 5.9794 -2.3088 -2.4681 0
M  V30 2 C 5.4313 -2.3789 -1.3791 0
M  V30 3 O 5.3086 -3.5039 -0.635 0
M  V30 4 N 4.8447 -1.3448 -0.7256 0
M  V30 5 C 5.8743 -4.6888 -1.2271 0 CFG=2
M  V30 6 C 4.8286 -0.0125 -1.2656 0
M  V30 7 C 4.9677 -5.2589 -2.3118 0
M  V30 8 C 5.8396 -5.7868 -0.189 0
M  V30 9 C 3.9097 0.8754 -0.4724 0
M  V30 10 O 4.0193 -6.1285 -1.6616 0
M  V30 11 C 4.4085 -6.2709 -0.2897 0
M  V30 12 C 2.5211 0.8241 -0.6823 0
M  V30 13 C 4.4163 1.7285 0.5143 0
M  V30 14 C 1.6476 1.6151 0.0745 0
M  V30 15 C 3.5523 2.5284 1.2607 0
M  V30 16 N 0.2707 1.5258 -0.2119 0
M  V30 17 C 2.1742 2.4759 1.038 0
M  V30 18 C -0.7718 1.8913 0.627 0
M  V30 19 O -0.643 2.2544 1.7891 0
M  V30 20 N -1.9848 1.7879 -0.0397 0
M  V30 21 C -3.2652 1.963 0.5237 0
M  V30 22 C -4.3231 2.2754 -0.3388 0
M  V30 23 C -3.5264 1.7913 1.8784 0
M  V30 24 C -5.6329 2.4413 0.1454 0
M  V30 25 C -4.827 1.9438 2.3686 0
M  V30 26 O -6.697 2.7555 -0.664 0
M  V30 27 C -5.902 2.2671 1.5207 0
M  V30 28 C -6.4232 3.1931 -1.989 0
M  V30 29 C -7.2454 2.4082 2.0876 0
M  V30 30 O -7.3458 2.3997 3.4603 0
M  V30 31 C -8.5304 2.5574 1.6048 0
M  V30 32 C -8.6747 2.5462 3.7044 0
M  V30 33 N -9.4325 2.6436 2.6382 0
M  V30 34 H 4.4452 -1.5378 0.1821 0
M  V30 35 H 6.8922 -4.4803 -1.5738 0
M  V30 36 H 5.855 0.3726 -1.2556 0
M  V30 37 H 4.5141 -0.0496 -2.3155 0
M  V30 38 H 5.5384 -5.877 -3.0124 0
M  V30 39 H 4.4122 -4.5022 -2.8718 0
M  V30 40 H 6.5216 -6.5943 -0.4793 0
M  V30 41 H 6.0878 -5.4574 0.8237 0
M  V30 42 H 4.2967 -7.3143 0.0178 0
M  V30 43 H 3.7347 -5.6559 0.3167 0
M  V30 44 H 2.1299 0.1462 -1.4378 0
M  V30 45 H 5.4857 1.7773 0.7081 0
M  V30 46 H 3.9484 3.1969 2.0215 0
M  V30 47 H 0.0192 1.014 -1.043 0
M  V30 48 H 1.5322 3.1231 1.6296 0
M  V30 49 H -1.9372 1.7245 -1.0445 0
M  V30 50 H -4.1099 2.3901 -1.3955 0
M  V30 51 H -2.7399 1.5256 2.5798 0
M  V30 52 H -4.9893 1.7986 3.4355 0
M  V30 53 H -5.7347 4.0446 -1.9946 0
M  V30 54 H -7.3669 3.5258 -2.4317 0
M  V30 55 H -6.0422 2.3693 -2.6007 0
M  V30 56 H -8.8567 2.604 0.5758 0
M  V30 57 H -8.9762 2.5674 4.7419 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 6 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 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 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 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 10 11
M  V30 34 1 15 17
M  V30 35 1 25 27
M  V30 36 2 32 33
M  V30 37 1 4 34
M  V30 38 1 5 35
M  V30 39 1 6 36
M  V30 40 1 6 37
M  V30 41 1 7 38
M  V30 42 1 7 39
M  V30 43 1 8 40
M  V30 44 1 8 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 17 48
M  V30 52 1 20 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 28 53
M  V30 57 1 28 54
M  V30 58 1 28 55
M  V30 59 1 31 56
M  V30 60 1 32 57
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>
DB04862

>  <SMILES>
COC1=C(C=CC(NC(=O)NC2=CC=CC(CNC(=O)O[C@H]3CCOC3)=C2)=C1)C1=CN=CO1

>  <SYNONYMS>
Merimepodib; MMPD

$$$$
DB04863
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 3.3358 -6.3613 1.1903 0
M  V30 2 C 3.2556 -5.2495 1.682 0
M  V30 3 N 2.0858 -4.6455 2.085 0
M  V30 4 C 4.409 -4.3356 2.0259 0 CFG=1
M  V30 5 C 2.301 -3.3733 2.7245 0 CFG=1
M  V30 6 C 3.7004 -2.9894 2.2468 0
M  V30 7 C 5.1266 -4.8708 3.263 0
M  V30 8 C 1.2165 -2.3325 2.4178 0
M  V30 9 C 6.482 -4.2335 3.436 0
M  V30 10 O 1.1823 -2.0587 1.0166 0
M  V30 11 O 6.8584 -3.2147 2.8746 0
M  V30 12 O 7.209 -4.9423 4.3443 0
M  V30 13 C 0.2668 -1.1441 0.5787 0
M  V30 14 C 8.5144 -4.4147 4.584 0
M  V30 15 C 0.2816 -0.9187 -0.7977 0
M  V30 16 C -0.6435 -0.4468 1.3697 0
M  V30 17 C -0.6017 -0.0053 -1.3816 0
M  V30 18 C -1.5296 0.4671 0.7836 0
M  V30 19 C -1.5244 0.7045 -0.6 0
M  V30 20 C -2.4559 1.6669 -1.2098 0
M  V30 21 C -3.8414 1.5651 -1.0011 0
M  V30 22 C -1.9874 2.71 -2.0246 0
M  V30 23 C -4.7311 2.4773 -1.5815 0
M  V30 24 C -2.872 3.6244 -2.607 0
M  V30 25 C -4.2482 3.5175 -2.3815 0
M  V30 26 C -5.186 4.5101 -3.0115 0
M  V30 27 N -4.7803 5.0788 -4.1035 0
M  V30 28 N -6.3815 4.7466 -2.3905 0
M  V30 29 C -5.557 5.9958 -4.7509 0
M  V30 30 O -6.6633 6.4022 -4.4101 0
M  V30 31 O -4.9041 6.4159 -5.8687 0
M  V30 32 C -5.6202 7.3807 -6.635 0
M  V30 33 H 1.1954 -5.1158 1.9745 0
M  V30 34 H 5.0847 -4.2718 1.1656 0
M  V30 35 H 2.3129 -3.5661 3.8042 0
M  V30 36 H 3.6576 -2.4577 1.2881 0
M  V30 37 H 4.2129 -2.3354 2.959 0
M  V30 38 H 5.28 -5.9518 3.1562 0
M  V30 39 H 4.5423 -4.6988 4.1737 0
M  V30 40 H 0.2449 -2.7273 2.7397 0
M  V30 41 H 1.4459 -1.4134 2.9707 0
M  V30 42 H 9.014 -5.0632 5.3089 0
M  V30 43 H 9.1021 -4.41 3.6608 0
M  V30 44 H 8.4481 -3.4078 5.0077 0
M  V30 45 H 0.9855 -1.46 -1.4253 0
M  V30 46 H -0.6937 -0.5829 2.4443 0
M  V30 47 H -0.5699 0.1382 -2.4598 0
M  V30 48 H -2.2229 1.0082 1.4251 0
M  V30 49 H -4.2423 0.7531 -0.397 0
M  V30 50 H -0.9207 2.8254 -2.2075 0
M  V30 51 H -5.7964 2.3405 -1.4236 0
M  V30 52 H -2.4775 4.4222 -3.2323 0
M  V30 53 H -6.6065 4.4071 -1.4671 0
M  V30 54 H -7.0177 5.4253 -2.808 0
M  V30 55 H -6.5671 6.9635 -6.9918 0
M  V30 56 H -5.7927 8.288 -6.0475 0
M  V30 57 H -5.0109 7.6439 -7.504 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 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 2 13 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 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 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 5 6
M  V30 33 1 18 19
M  V30 34 1 24 25
M  V30 35 1 3 33
M  V30 36 1 4 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 8 40
M  V30 43 1 8 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 18 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 28 53
M  V30 56 1 28 54
M  V30 57 1 32 55
M  V30 58 1 32 56
M  V30 59 1 32 57
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>
DB04863

>  <SMILES>
[H][C@@]1(COC2=CC=C(C=C2)C2=CC=C(C=C2)C(=N)NC(=O)OC)C[C@@H](CC(=O)OC)C(=O)N1

>  <SYNONYMS>
Lefradafiban; Léfradafiban; Lefradafibán; Lefradafibanum

$$$$
DB04864
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 -0.3191 4.4745 -2.6349 0
M  V30 2 C -0.4383 3.4862 -1.9204 0
M  V30 3 N 0.6091 2.6515 -1.6242 0
M  V30 4 C -1.7428 3.1178 -1.3251 0
M  V30 5 C 0.5148 1.5348 -0.821 0
M  V30 6 C -1.8311 2.0319 -0.5449 0
M  V30 7 C -0.6679 1.1987 -0.2565 0
M  V30 8 C 1.7734 0.7157 -0.6388 0
M  V30 9 C -0.8188 -0.0359 0.6643 0 CFG=2
M  V30 10 C 1.5037 -0.6635 -0.0018 0 CFG=1
M  V30 11 N -1.7466 0.2809 1.7654 0
M  V30 12 C 0.5679 -0.4678 1.1865 0
M  V30 13 C -1.4055 -1.2382 -0.1496 0
M  V30 14 C 0.9035 -1.6228 -1.0155 0
M  V30 15 C 0.92 -0.6442 2.4798 0
M  V30 16 C -0.4115 -1.9043 -1.0871 0
M  V30 17 C 2.2593 -1.0305 3.0255 0
M  V30 18 C -0.9804 -2.8703 -2.0823 0
M  V30 19 H 1.494 2.9042 -2.045 0
M  V30 20 H -2.5877 3.7527 -1.5533 0
M  V30 21 H -2.787 1.7534 -0.1112 0
M  V30 22 H 2.4621 1.2826 0.0016 0
M  V30 23 H 2.2738 0.5835 -1.6069 0
M  V30 24 H 2.4588 -1.1001 0.3039 0
M  V30 25 H -1.3193 1.0072 2.337 0
M  V30 26 H -1.8514 -0.5421 2.3534 0
M  V30 27 H -1.7661 -2.0148 0.5401 0
M  V30 28 H -2.278 -0.9044 -0.7272 0
M  V30 29 H 1.5989 -2.0858 -1.7123 0
M  V30 30 H 0.1802 -0.4928 3.2623 0
M  V30 31 H 3.0591 -1.0231 2.2836 0
M  V30 32 H 2.5454 -0.3275 3.8149 0
M  V30 33 H 2.2051 -2.0307 3.4659 0
M  V30 34 H -1.5 -3.684 -1.5663 0
M  V30 35 H -1.6935 -2.3627 -2.7397 0
M  V30 36 H -0.2035 -3.316 -2.7121 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 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 2 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 7
M  V30 19 1 10 12
M  V30 20 2 14 16
M  V30 21 1 3 19
M  V30 22 1 4 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 8 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 13 28
M  V30 31 1 14 29
M  V30 32 1 15 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 18 35
M  V30 38 1 18 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04864

>  <SMILES>
[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C

>  <SYNONYMS>
(−)-huperazine A; (−)-selagine; Huperzine-A; L-huperzine A; Selagine

$$$$
DB04865
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1637 -0.6407 1.6024 0
M  V30 2 C 1.6822 -0.2319 0.5516 0
M  V30 3 O 0.5398 -0.7099 -0.0134 0
M  V30 4 C 2.3089 0.8919 -0.308 0 CFG=2
M  V30 5 C -0.0772 -1.7658 0.7194 0 CFG=2
M  V30 6 O 3.5496 1.3245 0.2728 0
M  V30 7 C 1.3677 2.0985 -0.4218 0
M  V30 8 C 2.654 0.2921 -1.6928 0
M  V30 9 C -1.0548 -2.5754 -0.0908 0
M  V30 10 C -0.9875 -1.3001 1.8876 0 CFG=1
M  V30 11 C 0.9708 2.6448 0.9269 0
M  V30 12 C 3.3541 1.2613 -2.6572 0
M  V30 13 O -0.8215 -2.7542 -1.4228 0
M  V30 14 C -2.0541 -3.0242 0.6906 0
M  V30 15 C -1.8638 -0.0455 1.6763 0
M  V30 16 C -1.8736 -2.5679 2.1379 0 CFG=2
M  V30 17 O 1.4705 2.3114 1.9923 0
M  V30 18 O 0.009 3.5964 0.7747 0
M  V30 19 C 3.7744 0.5438 -3.9484 0
M  V30 20 C -1.8205 -3.4723 -2.1381 0
M  V30 21 C -2.5653 0.4702 2.8059 0
M  V30 22 C -2.0509 0.5769 0.4295 0
M  V30 23 N -3.1649 -2.4361 2.8458 0
M  V30 24 C -1.1652 -3.6697 2.9455 0
M  V30 25 C -0.4197 4.1928 1.9998 0
M  V30 26 C 4.3563 1.4739 -5.0333 0
M  V30 27 C -3.3759 1.6132 2.6956 0
M  V30 28 C -2.4778 -0.2585 4.122 0
M  V30 29 C -2.8534 1.6972 0.3585 0
M  V30 30 C -3.1439 -1.647 4.1005 0
M  V30 31 C -3.5769 -3.8191 3.1603 0
M  V30 32 C -2.2883 -4.5965 3.4038 0
M  V30 33 O 3.3702 2.4418 -5.4013 0
M  V30 34 C 5.5907 2.2371 -4.5516 0
M  V30 35 C 4.7074 0.6604 -6.2834 0
M  V30 36 C -3.4903 2.2067 1.4606 0
M  V30 37 O -3.1063 2.4173 -0.7678 0
M  V30 38 O -4.2205 3.3169 1.1738 0
M  V30 39 C -3.9711 3.4443 -0.2414 0
M  V30 40 H 0.6927 -2.4683 1.0701 0
M  V30 41 H 3.3891 1.3919 1.2391 0
M  V30 42 H 0.4569 1.8222 -0.964 0
M  V30 43 H 1.8646 2.9222 -0.9466 0
M  V30 44 H 1.7456 -0.0902 -2.1759 0
M  V30 45 H 3.3136 -0.5734 -1.5413 0
M  V30 46 H -0.328 -1.0883 2.7381 0
M  V30 47 H 4.237 1.6889 -2.1712 0
M  V30 48 H 2.6784 2.0871 -2.9031 0
M  V30 49 H -2.8777 -3.6398 0.3629 0
M  V30 50 H 2.8887 0.0389 -4.357 0
M  V30 51 H 4.5039 -0.2384 -3.7031 0
M  V30 52 H -1.9077 -4.4981 -1.7649 0
M  V30 53 H -1.5154 -3.5191 -3.1876 0
M  V30 54 H -2.7854 -2.9565 -2.0886 0
M  V30 55 H -1.6087 0.205 -0.4865 0
M  V30 56 H -0.4121 -4.2276 2.3781 0
M  V30 57 H -0.6631 -3.2446 3.824 0
M  V30 58 H -1.2787 4.8336 1.7824 0
M  V30 59 H -0.73 3.4312 2.7217 0
M  V30 60 H 0.381 4.8125 2.4146 0
M  V30 61 H -3.9135 2.0156 3.5471 0
M  V30 62 H -2.9416 0.3396 4.9171 0
M  V30 63 H -1.4254 -0.3464 4.4167 0
M  V30 64 H -4.1964 -1.4935 4.3772 0
M  V30 65 H -2.7033 -2.2242 4.925 0
M  V30 66 H -4.2686 -3.8891 4.0082 0
M  V30 67 H -4.111 -4.2423 2.301 0
M  V30 68 H -2.287 -5.5294 2.8298 0
M  V30 69 H -2.1637 -4.8491 4.4623 0
M  V30 70 H 2.5962 1.9643 -5.7456 0
M  V30 71 H 6.013 2.8421 -5.3626 0
M  V30 72 H 6.3686 1.5574 -4.1893 0
M  V30 73 H 5.3399 2.9441 -3.7536 0
M  V30 74 H 5.059 1.3149 -7.0892 0
M  V30 75 H 3.8247 0.1402 -6.6728 0
M  V30 76 H 5.4834 -0.0832 -6.0753 0
M  V30 77 H -3.5093 4.4208 -0.4285 0
M  V30 78 H -4.9297 3.4016 -0.7714 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 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 23 31
M  V30 31 1 24 32
M  V30 32 1 26 33
M  V30 33 1 26 34
M  V30 34 1 26 35
M  V30 35 2 27 36
M  V30 36 1 29 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 14 16
M  V30 40 1 28 30
M  V30 41 1 29 36
M  V30 42 1 31 32
M  V30 43 1 38 39
M  V30 44 1 5 40
M  V30 45 1 6 41
M  V30 46 1 7 42
M  V30 47 1 7 43
M  V30 48 1 8 44
M  V30 49 1 8 45
M  V30 50 1 10 46
M  V30 51 1 12 47
M  V30 52 1 12 48
M  V30 53 1 14 49
M  V30 54 1 19 50
M  V30 55 1 19 51
M  V30 56 1 20 52
M  V30 57 1 20 53
M  V30 58 1 20 54
M  V30 59 1 22 55
M  V30 60 1 24 56
M  V30 61 1 24 57
M  V30 62 1 25 58
M  V30 63 1 25 59
M  V30 64 1 25 60
M  V30 65 1 27 61
M  V30 66 1 28 62
M  V30 67 1 28 63
M  V30 68 1 30 64
M  V30 69 1 30 65
M  V30 70 1 31 66
M  V30 71 1 31 67
M  V30 72 1 32 68
M  V30 73 1 32 69
M  V30 74 1 33 70
M  V30 75 1 34 71
M  V30 76 1 34 72
M  V30 77 1 34 73
M  V30 78 1 35 74
M  V30 79 1 35 75
M  V30 80 1 35 76
M  V30 81 1 39 77
M  V30 82 1 39 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 5 10 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04865

>  <SMILES>
[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]

>  <SYNONYMS>
(−)-homoharringtonine; (2'R,3S,4S,5R)-(−)-homoharringtonine; HHT; Homoharringtonin; Homoharringtonine; mepesuccinato de omacetaxina; Omacetaxine mepesuccinate

$$$$
DB04866
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 Br -2.2137 5.6645 -4.8421 0
M  V30 2 C -1.9243 4.2962 -3.557 0
M  V30 3 C -1.1997 4.5089 -2.3772 0
M  V30 4 C -2.4689 3.0347 -3.8262 0
M  V30 5 Cl -0.4992 6.0351 -1.974 0
M  V30 6 C -1.0234 3.4605 -1.4724 0
M  V30 7 C -2.2979 1.9809 -2.9265 0
M  V30 8 C -1.5747 2.207 -1.7551 0
M  V30 9 N -2.8519 0.7321 -3.2358 0
M  V30 10 C -1.4114 1.0775 -0.8223 0
M  V30 11 C -2.685 -0.2269 -2.3886 0
M  V30 12 O -0.7544 1.2111 0.2068 0
M  V30 13 N -2.0242 -0.1079 -1.1901 0
M  V30 14 C -1.898 -1.2571 -0.307 0
M  V30 15 C -0.581 -1.9694 -0.588 0
M  V30 16 O -0.1281 -2.0721 -1.7304 0
M  V30 17 C 0.1257 -2.6077 0.5865 0
M  V30 18 C 1.2557 -1.7215 1.135 0 CFG=1
M  V30 19 N 0.6718 -0.6322 1.9456 0
M  V30 20 C 2.2397 -2.5889 1.9701 0 CFG=1
M  V30 21 C 1.7075 0.2039 2.565 0
M  V30 22 O 2.9368 -3.5193 1.1415 0
M  V30 23 C 3.2948 -1.7266 2.6596 0
M  V30 24 C 2.641 -0.6075 3.4534 0
M  V30 25 H -3.0305 2.8568 -4.7407 0
M  V30 26 H -0.4617 3.6139 -0.5536 0
M  V30 27 H -3.0928 -1.2291 -2.5973 0
M  V30 28 H -1.932 -0.9238 0.734 0
M  V30 29 H -2.7123 -1.9679 -0.4804 0
M  V30 30 H -0.6061 -2.8616 1.3628 0
M  V30 31 H 0.513 -3.5654 0.2198 0
M  V30 32 H 1.8017 -1.2865 0.2867 0
M  V30 33 H 0.1338 0.0042 1.3379 0
M  V30 34 H 1.6911 -3.1567 2.7331 0
M  V30 35 H 1.2174 0.975 3.1695 0
M  V30 36 H 2.2802 0.724 1.7873 0
M  V30 37 H 2.3878 -4.316 1.0531 0
M  V30 38 H 3.9156 -2.3476 3.3164 0
M  V30 39 H 3.9797 -1.3063 1.9116 0
M  V30 40 H 2.0803 -1.0296 4.2968 0
M  V30 41 H 3.4122 0.0462 3.876 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 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 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 20 23
M  V30 23 1 21 24
M  V30 24 1 7 8
M  V30 25 1 11 13
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 11 27
M  V30 30 1 14 28
M  V30 31 1 14 29
M  V30 32 1 17 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 43 1 24 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04866

>  <SMILES>
[H][C@]1(O)CCCN[C@]1([H])CC(=O)CN1C=NC2=C(C=C(Cl)C(Br)=C2)C1=O

>  <SYNONYMS>
(+/-)-trans-7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)-acetonyl)-4(3H)-quinazolinone

$$$$
DB04867
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 4.6018 3.4499 -3.2032 0
M  V30 2 C 3.1373 4.3622 -3.0635 0
M  V30 3 C 1.9092 3.7865 -2.6987 0
M  V30 4 C 3.227 5.7407 -3.2985 0
M  V30 5 C 1.7221 2.3653 -2.4447 0
M  V30 6 C 0.79 4.6249 -2.5511 0
M  V30 7 C 2.1027 6.5556 -3.164 0
M  V30 8 N 1.088 1.927 -1.2919 0
M  V30 9 C 2.0698 1.3654 -3.3313 0
M  V30 10 C 0.8848 5.9984 -2.7859 0
M  V30 11 C 1.0103 0.6165 -1.2982 0
M  V30 12 S 1.6478 -0.159 -2.6728 0
M  V30 13 N 0.4456 -0.0531 -0.2453 0
M  V30 14 C 0.2308 -1.4051 -0.1274 0
M  V30 15 O 0.4604 -2.2376 -0.9969 0
M  V30 16 C -0.3435 -1.7926 1.1616 0
M  V30 17 N -1.0117 -2.9889 1.4053 0
M  V30 18 C -0.3446 -1.1025 2.3663 0
M  V30 19 C -1.4682 -3.0366 2.7135 0
M  V30 20 C -1.2023 -4.0609 0.43 0
M  V30 21 C -1.0474 -1.862 3.3354 0
M  V30 22 C -2.2111 -4.0073 3.4092 0
M  V30 23 C -2.2078 -3.7127 -0.6345 0
M  V30 24 C -1.3611 -1.6472 4.6922 0
M  V30 25 C -2.5152 -3.7724 4.7542 0
M  V30 26 O -2.8725 -2.695 -0.7439 0
M  V30 27 O -2.3564 -4.7105 -1.5356 0
M  V30 28 C -2.0953 -2.6097 5.3904 0
M  V30 29 H 4.1776 6.1884 -3.5788 0
M  V30 30 H -0.1686 4.2036 -2.2512 0
M  V30 31 H 2.1803 7.625 -3.3447 0
M  V30 32 H 2.5367 1.4442 -4.3025 0
M  V30 33 H 0.0073 6.6303 -2.67 0
M  V30 34 H 0.1348 0.5643 0.4876 0
M  V30 35 H 0.1171 -0.1419 2.5533 0
M  V30 36 H -1.5485 -4.9544 0.9556 0
M  V30 37 H -0.2289 -4.2908 -0.0106 0
M  V30 38 H -2.5521 -4.9211 2.9342 0
M  V30 39 H -1.0394 -0.7394 5.1943 0
M  V30 40 H -3.0891 -4.5111 5.3093 0
M  V30 41 H -2.9954 -4.3461 -2.1845 0
M  V30 42 H -2.3409 -2.445 6.4365 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 2 8 11
M  V30 11 1 9 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 2 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 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 7 10
M  V30 29 1 11 12
M  V30 30 2 19 21
M  V30 31 1 25 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 13 34
M  V30 38 1 18 35
M  V30 39 1 20 36
M  V30 40 1 20 37
M  V30 41 1 22 38
M  V30 42 1 24 39
M  V30 43 1 25 40
M  V30 44 1 27 41
M  V30 45 1 28 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04867

>  <SMILES>
OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl

>  <SYNONYMS>


$$$$
DB04868
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -7.9016 0.965 0.2411 0
M  V30 2 C -7.403 -0.291 0.3953 0
M  V30 3 F -8.3328 -1.1295 -0.1447 0
M  V30 4 F -7.413 -0.5447 1.7325 0
M  V30 5 C -6.0388 -0.4519 -0.231 0
M  V30 6 C -5.903 -0.9511 -1.5357 0
M  V30 7 C -4.888 -0.0671 0.4794 0
M  V30 8 C -4.6319 -1.0767 -2.1067 0
M  V30 9 C -3.6178 -0.1806 -0.0915 0
M  V30 10 N -4.4952 -1.5866 -3.4179 0
M  V30 11 C -3.492 -0.6975 -1.3855 0
M  V30 12 N -2.4343 0.166 0.5896 0
M  V30 13 C -5.2479 -2.5778 -4.0012 0
M  V30 14 C -3.5769 -1.1959 -4.3644 0
M  V30 15 C -2.3351 1.0119 1.6807 0
M  V30 16 N -4.8694 -2.8292 -5.2349 0
M  V30 17 C -3.8268 -1.9706 -5.4772 0
M  V30 18 O -3.2448 1.6583 2.1854 0
M  V30 19 C -0.9609 1.1619 2.2282 0
M  V30 20 C -3.1496 -1.963 -6.7921 0
M  V30 21 C -0.0911 0.0685 2.3271 0
M  V30 22 C -0.5438 2.4205 2.6537 0
M  V30 23 C 1.2182 0.218 2.8215 0
M  V30 24 C 0.7463 2.5849 3.1529 0
M  V30 25 N 2.0357 -0.9182 2.8052 0
M  V30 26 C 1.633 1.4945 3.252 0
M  V30 27 C 3.3331 -1.1229 2.3493 0
M  V30 28 C 2.9875 1.7636 3.8523 0
M  V30 29 N 4.0074 -0.1508 1.7203 0
M  V30 30 N 3.8191 -2.3588 2.5253 0
M  V30 31 C 5.2546 -0.4079 1.2688 0
M  V30 32 C 5.0568 -2.5978 2.0618 0
M  V30 33 C 5.9326 0.7219 0.6054 0
M  V30 34 C 5.8245 -1.655 1.4236 0
M  V30 35 C 5.2032 1.7777 0.0492 0
M  V30 36 C 7.3276 0.8291 0.4919 0
M  V30 37 N 5.7373 2.8527 -0.5873 0
M  V30 38 C 7.9096 1.9232 -0.1512 0
M  V30 39 C 7.08 2.8992 -0.6716 0
M  V30 40 H -6.7991 -1.2191 -2.0947 0
M  V30 41 H -5.0085 0.3141 1.4924 0
M  V30 42 H -2.5042 -0.8077 -1.8261 0
M  V30 43 H -1.567 -0.1586 0.1801 0
M  V30 44 H -6.045 -3.0913 -3.4803 0
M  V30 45 H -2.8591 -0.4078 -4.1884 0
M  V30 46 H -3.8511 -1.6673 -7.5782 0
M  V30 47 H -2.766 -2.9604 -7.0278 0
M  V30 48 H -2.3087 -1.2627 -6.8023 0
M  V30 49 H -0.4264 -0.918 2.0168 0
M  V30 50 H -1.2168 3.2734 2.5953 0
M  V30 51 H 1.0601 3.5746 3.4813 0
M  V30 52 H 1.6248 -1.7964 3.0846 0
M  V30 53 H 3.6846 2.1053 3.0824 0
M  V30 54 H 3.3924 0.8807 4.3554 0
M  V30 55 H 2.9187 2.5438 4.6192 0
M  V30 56 H 5.4246 -3.6075 2.2206 0
M  V30 57 H 6.8093 -1.9064 1.0562 0
M  V30 58 H 4.1154 1.7906 0.0969 0
M  V30 59 H 7.986 0.0763 0.9162 0
M  V30 60 H 8.9868 2.0124 -0.238 0
M  V30 61 H 7.4844 3.7694 -1.1804 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 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 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 2 19 21
M  V30 21 1 19 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 29 31
M  V30 31 2 30 32
M  V30 32 1 31 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 2 36 38
M  V30 38 2 37 39
M  V30 39 1 9 11
M  V30 40 1 16 17
M  V30 41 1 24 26
M  V30 42 1 32 34
M  V30 43 1 38 39
M  V30 44 1 6 40
M  V30 45 1 7 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 20 46
M  V30 51 1 20 47
M  V30 52 1 20 48
M  V30 53 1 21 49
M  V30 54 1 22 50
M  V30 55 1 24 51
M  V30 56 1 25 52
M  V30 57 1 28 53
M  V30 58 1 28 54
M  V30 59 1 28 55
M  V30 60 1 32 56
M  V30 61 1 34 57
M  V30 62 1 35 58
M  V30 63 1 36 59
M  V30 64 1 38 60
M  V30 65 1 39 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04868

>  <SMILES>
CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)=CC(=C1)C(F)(F)F

>  <SYNONYMS>
Nilotinib; Nilotinibum

$$$$
DB04871
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 Cl -1.1236 3.6957 2.811 0
M  V30 2 C -1.1127 2.3079 1.794 0
M  V30 3 C 0.0991 1.7739 1.361 0
M  V30 4 C -2.3101 1.7218 1.4118 0
M  V30 5 C 0.1397 0.6377 0.5243 0
M  V30 6 C -2.2901 0.5937 0.5921 0
M  V30 7 C -1.0765 0.0406 0.1347 0
M  V30 8 C 1.5093 0.1165 0.1148 0 CFG=2
M  V30 9 C -1.1499 -1.2017 -0.7241 0
M  V30 10 C 1.6798 -0.0916 -1.4058 0
M  V30 11 C 1.9244 -1.1 0.9484 0
M  V30 12 C -0.4339 -1.0901 -2.0723 0
M  V30 13 N 1.017 -1.2506 -2.0011 0
M  V30 14 H 1.0249 2.2478 1.6819 0
M  V30 15 H -3.2589 2.13 1.7483 0
M  V30 16 H -3.2406 0.1429 0.3106 0
M  V30 17 H 2.2379 0.9033 0.3613 0
M  V30 18 H -2.2032 -1.4262 -0.9401 0
M  V30 19 H -0.7867 -2.063 -0.1514 0
M  V30 20 H 1.3914 0.8202 -1.9454 0
M  V30 21 H 2.7522 -0.2177 -1.6029 0
M  V30 22 H 1.2524 -1.9523 0.8174 0
M  V30 23 H 1.9284 -0.8533 2.0164 0
M  V30 24 H 2.9352 -1.4246 0.679 0
M  V30 25 H -0.6985 -0.1578 -2.5867 0
M  V30 26 H -0.8028 -1.9012 -2.7119 0
M  V30 27 H 1.2487 -2.0941 -1.4789 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 9 12
M  V30 12 1 10 13
M  V30 13 1 6 7
M  V30 14 1 12 13
M  V30 15 1 3 14
M  V30 16 1 4 15
M  V30 17 1 6 16
M  V30 18 1 8 17
M  V30 19 1 9 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 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 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>
DB04871

>  <SMILES>
C[C@H]1CNCCC2=CC=C(Cl)C=C12

>  <SYNONYMS>
Lorcaserin; Lorqess

$$$$
DB04872
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.3069 3.1454 -1.854 0
M  V30 2 C -3.2888 2.2103 -0.3996 0
M  V30 3 C -4.3941 1.4772 0.03 0
M  V30 4 C -2.1074 2.2092 0.3578 0
M  V30 5 Cl -5.8836 1.4375 -0.8422 0
M  V30 6 C -4.3064 0.7395 1.2077 0
M  V30 7 C -2.0011 1.4928 1.5661 0
M  V30 8 C -3.1245 0.7413 1.9581 0
M  V30 9 C -0.6997 1.4865 2.4099 0 CFG=2
M  V30 10 C -0.9981 1.4713 3.9499 0
M  V30 11 C 0.2054 2.7433 2.1853 0
M  V30 12 C 0.0984 0.1825 2.0901 0
M  V30 13 N -1.6433 2.7105 4.3758 0
M  V30 14 C -0.4299 4.0428 2.7061 0
M  V30 15 C 0.633 0.0587 0.6544 0
M  V30 16 C -2.8988 2.6485 4.9706 0
M  V30 17 C -0.8515 3.9197 4.1664 0
M  V30 18 C 1.3757 -1.2726 0.4597 0
M  V30 19 O -3.4386 1.6007 5.3186 0
M  V30 20 C -3.6485 3.9026 5.178 0
M  V30 21 N 2.0576 -1.3655 -0.8437 0
M  V30 22 C -3.994 4.2843 6.4767 0
M  V30 23 C -4.0617 4.661 4.0768 0
M  V30 24 C 1.1042 -1.4481 -1.962 0
M  V30 25 C 2.9551 -2.5275 -0.8578 0
M  V30 26 C -4.7243 5.4559 6.6766 0
M  V30 27 C -4.7921 5.831 4.2834 0
M  V30 28 C 1.828 -1.5485 -3.3065 0
M  V30 29 C 3.7253 -2.6147 -2.177 0
M  V30 30 C -5.118 6.2293 5.5819 0
M  V30 31 C 2.7763 -2.7823 -3.4092 0
M  V30 32 N 2.1096 -4.1485 -3.3524 0
M  V30 33 C 3.533 -2.6894 -4.7644 0
M  V30 34 C 0.77 -4.3533 -3.6897 0
M  V30 35 C 2.9842 -5.2968 -3.0978 0
M  V30 36 C 4.9341 -2.6057 -4.8585 0
M  V30 37 C 2.8067 -2.713 -5.9726 0
M  V30 38 O 0.0272 -3.4882 -4.1508 0
M  V30 39 C 0.1972 -5.7315 -3.4459 0
M  V30 40 C 5.5755 -2.5375 -6.1003 0
M  V30 41 C 3.4471 -2.645 -7.2125 0
M  V30 42 C 4.8327 -2.556 -7.2762 0
M  V30 43 H -1.2661 2.7792 -0.0265 0
M  V30 44 H -5.1557 0.1571 1.5585 0
M  V30 45 H -3.1161 0.1412 2.8663 0
M  V30 46 H -1.5856 0.5964 4.2434 0
M  V30 47 H -0.0598 1.3961 4.5168 0
M  V30 48 H 0.4811 2.8763 1.1346 0
M  V30 49 H 1.1554 2.5958 2.7182 0
M  V30 50 H -0.531 -0.6918 2.3054 0
M  V30 51 H 0.9538 0.1142 2.7763 0
M  V30 52 H 0.2841 4.8673 2.5996 0
M  V30 53 H -1.3027 4.3026 2.097 0
M  V30 54 H -0.1997 0.1219 -0.0513 0
M  V30 55 H 1.3184 0.8854 0.4377 0
M  V30 56 H -1.3759 4.8209 4.4908 0
M  V30 57 H 0.0372 3.8314 4.8035 0
M  V30 58 H 2.1287 -1.3463 1.2554 0
M  V30 59 H 0.6828 -2.1127 0.5993 0
M  V30 60 H -3.7009 3.6692 7.3237 0
M  V30 61 H -3.8262 4.3362 3.0666 0
M  V30 62 H 0.4178 -2.2912 -1.824 0
M  V30 63 H 0.4928 -0.5401 -2.0 0
M  V30 64 H 2.4014 -3.4562 -0.6717 0
M  V30 65 H 3.6921 -2.4274 -0.0511 0
M  V30 66 H -4.9958 5.7617 7.684 0
M  V30 67 H -5.1175 6.4268 3.4341 0
M  V30 68 H 2.4252 -0.6322 -3.4376 0
M  V30 69 H 1.0945 -1.5003 -4.1165 0
M  V30 70 H 4.4562 -3.4278 -2.1029 0
M  V30 71 H 4.3166 -1.693 -2.2813 0
M  V30 72 H -5.6932 7.1387 5.7408 0
M  V30 73 H 3.0939 -5.4204 -2.0169 0
M  V30 74 H 2.5882 -6.2229 -3.518 0
M  V30 75 H 3.9654 -5.1392 -3.5528 0
M  V30 76 H 5.5638 -2.5917 -3.9738 0
M  V30 77 H 1.7203 -2.7852 -5.9603 0
M  V30 78 H 0.4927 -6.4055 -4.2539 0
M  V30 79 H 0.5182 -6.1255 -2.478 0
M  V30 80 H -0.8956 -5.6688 -3.4309 0
M  V30 81 H 6.6595 -2.4687 -6.1463 0
M  V30 82 H 2.8579 -2.6612 -8.1258 0
M  V30 83 H 5.3319 -2.5012 -8.2396 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 9 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 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 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 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 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 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 2 40 42
M  V30 42 1 7 8
M  V30 43 1 14 17
M  V30 44 1 27 30
M  V30 45 1 29 31
M  V30 46 1 41 42
M  V30 47 1 4 43
M  V30 48 1 6 44
M  V30 49 1 8 45
M  V30 50 1 10 46
M  V30 51 1 10 47
M  V30 52 1 11 48
M  V30 53 1 11 49
M  V30 54 1 12 50
M  V30 55 1 12 51
M  V30 56 1 14 52
M  V30 57 1 14 53
M  V30 58 1 15 54
M  V30 59 1 15 55
M  V30 60 1 17 56
M  V30 61 1 17 57
M  V30 62 1 18 58
M  V30 63 1 18 59
M  V30 64 1 22 60
M  V30 65 1 23 61
M  V30 66 1 24 62
M  V30 67 1 24 63
M  V30 68 1 25 64
M  V30 69 1 25 65
M  V30 70 1 26 66
M  V30 71 1 27 67
M  V30 72 1 28 68
M  V30 73 1 28 69
M  V30 74 1 29 70
M  V30 75 1 29 71
M  V30 76 1 30 72
M  V30 77 1 35 73
M  V30 78 1 35 74
M  V30 79 1 35 75
M  V30 80 1 36 76
M  V30 81 1 37 77
M  V30 82 1 39 78
M  V30 83 1 39 79
M  V30 84 1 39 80
M  V30 85 1 40 81
M  V30 86 1 41 82
M  V30 87 1 42 83
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>
DB04872

>  <SMILES>
CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB04873
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 2.6953 1.5848 -0.2376 0
M  V30 2 C 2.2106 1.1564 0.8063 0
M  V30 3 N 1.7746 -0.1439 0.9341 0
M  V30 4 C 2.0439 1.9865 2.0012 0
M  V30 5 C 1.8396 -1.1022 -0.1453 0
M  V30 6 C 1.5117 1.5919 3.2226 0
M  V30 7 C 2.4067 3.3724 2.1402 0
M  V30 8 C 0.6629 -0.9646 -1.1196 0
M  V30 9 O 1.0197 0.403 3.6012 0
M  V30 10 N 1.5127 2.6865 4.0539 0
M  V30 11 C 2.0683 3.779 3.4341 0
M  V30 12 C 2.9955 4.3218 1.2751 0
M  V30 13 C 0.8513 -1.9006 -2.3181 0
M  V30 14 C -0.6783 -1.2712 -0.4418 0
M  V30 15 C 0.8203 0.2205 5.0078 0
M  V30 16 C 0.9975 2.6524 5.4103 0
M  V30 17 C 2.299 5.0853 3.896 0
M  V30 18 C 3.2289 5.6262 1.7229 0
M  V30 19 C -0.3519 -1.8565 -3.2624 0
M  V30 20 C -1.8278 -1.2436 -1.4494 0
M  V30 21 C 0.1309 1.4235 5.6323 0
M  V30 22 C 2.885 6.0 3.0172 0
M  V30 23 N -1.5997 -2.1891 -2.5559 0
M  V30 24 C -2.7638 -2.1812 -3.4615 0
M  V30 25 C -2.7541 -3.3456 -4.4617 0
M  V30 26 C -4.0485 -3.3806 -5.2779 0
M  V30 27 C -4.0479 -4.5287 -6.2747 0
M  V30 28 H 1.3764 -0.4208 1.8254 0
M  V30 29 H 2.7881 -0.9593 -0.6759 0
M  V30 30 H 1.8577 -2.0992 0.3084 0
M  V30 31 H 0.6288 0.0682 -1.4926 0
M  V30 32 H 3.2702 4.041 0.261 0
M  V30 33 H 1.0014 -2.9309 -1.9694 0
M  V30 34 H 1.7549 -1.6189 -2.8721 0
M  V30 35 H -0.6394 -2.257 0.0399 0
M  V30 36 H -0.8807 -0.5391 0.3489 0
M  V30 37 H 1.7897 0.0231 5.4815 0
M  V30 38 H 0.2016 -0.6733 5.1382 0
M  V30 39 H 0.4198 3.5651 5.5882 0
M  V30 40 H 1.868 2.643 6.076 0
M  V30 41 H 2.0339 5.3878 4.9038 0
M  V30 42 H 3.6835 6.3491 1.0503 0
M  V30 43 H -0.4194 -0.8645 -3.7282 0
M  V30 44 H -0.1581 -2.5787 -4.0619 0
M  V30 45 H -1.9618 -0.2222 -1.8301 0
M  V30 46 H -2.7467 -1.5137 -0.9143 0
M  V30 47 H -0.8403 1.576 5.1449 0
M  V30 48 H -0.049 1.2665 6.7005 0
M  V30 49 H 3.0739 7.018 3.35 0
M  V30 50 H -2.8356 -1.2252 -3.9964 0
M  V30 51 H -3.6786 -2.2776 -2.8617 0
M  V30 52 H -2.6366 -4.2941 -3.923 0
M  V30 53 H -1.9078 -3.2546 -5.1512 0
M  V30 54 H -4.9095 -3.4881 -4.6078 0
M  V30 55 H -4.1731 -2.4349 -5.818 0
M  V30 56 H -4.9816 -4.5353 -6.8457 0
M  V30 57 H -3.2179 -4.4338 -6.982 0
M  V30 58 H -3.9555 -5.4921 -5.7632 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 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 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 2 17 22
M  V30 22 1 19 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 1 10 11
M  V30 28 1 16 21
M  V30 29 1 18 22
M  V30 30 1 20 23
M  V30 31 1 3 28
M  V30 32 1 5 29
M  V30 33 1 5 30
M  V30 34 1 8 31
M  V30 35 1 12 32
M  V30 36 1 13 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 15 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 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 21 48
M  V30 52 1 22 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 26 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 60 1 27 57
M  V30 61 1 27 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04873

>  <SMILES>
CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1

>  <SYNONYMS>


$$$$
DB04875
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 O 0.5625 -0.0803 -0.5625 0
M  V30 2 C -0.4021 0.5791 -0.1664 0
M  V30 3 N -0.5069 1.0175 1.1458 0
M  V30 4 C -1.5792 0.9401 -1.0876 0 CFG=1
M  V30 5 N -1.6509 1.7009 1.6258 0
M  V30 6 C 0.5214 0.7263 2.1489 0 CFG=2
M  V30 7 N -1.1743 0.7454 -2.4715 0
M  V30 8 C -2.8192 0.1002 -0.7547 0
M  V30 9 C -2.9383 1.1905 1.5198 0
M  V30 10 C -1.3487 2.9286 2.3449 0
M  V30 11 C 0.1724 -0.5245 2.9787 0
M  V30 12 C 0.8289 1.9297 3.0511 0
M  V30 13 C -1.8068 1.3377 -3.5443 0
M  V30 14 C -3.0845 -0.096 0.7356 0
M  V30 15 O -3.9222 1.7544 1.9979 0
M  V30 16 C -0.4409 2.6292 3.5311 0
M  V30 17 O -0.9745 -0.8571 3.2656 0
M  V30 18 N 1.2659 -1.2262 3.4407 0
M  V30 19 O -2.7668 2.0829 -3.3983 0
M  V30 20 C -1.1968 0.9788 -4.8857 0
M  V30 21 C 1.1232 -2.4439 4.2254 0 CFG=2
M  V30 22 N -0.1142 0.1445 -4.7624 0
M  V30 23 C -1.6967 1.4566 -6.1235 0
M  V30 24 C 2.3662 -2.8249 5.0265 0 CFG=1
M  V30 25 C 0.9182 -3.672 3.367 0
M  V30 26 C 0.5004 -0.2344 -5.8946 0
M  V30 27 C -1.0036 1.0206 -7.2782 0
M  V30 28 C -2.8101 2.3169 -6.32 0
M  V30 29 O 2.2473 -4.2263 5.2361 0
M  V30 30 O 3.5371 -2.5 4.2676 0
M  V30 31 C 1.4442 -4.7468 4.2648 0
M  V30 32 C 0.1 0.1704 -7.1528 0
M  V30 33 C -1.4198 1.4378 -8.5541 0
M  V30 34 C -3.2116 2.7227 -7.5952 0
M  V30 35 C 4.7329 -2.7714 4.9977 0
M  V30 36 O 1.2152 -5.9394 4.1446 0
M  V30 37 C -2.5161 2.2831 -8.712 0
M  V30 38 C 5.9144 -2.3615 4.1411 0
M  V30 39 H -1.8025 2.0074 -0.9668 0
M  V30 40 H 1.4475 0.4847 1.6109 0
M  V30 41 H -0.3646 0.1582 -2.677 0
M  V30 42 H -3.6958 0.5736 -1.2155 0
M  V30 43 H -2.7369 -0.8918 -1.2177 0
M  V30 44 H -0.8641 3.6182 1.6437 0
M  V30 45 H -2.2708 3.4044 2.6935 0
M  V30 46 H 1.4369 1.6332 3.9133 0
M  V30 47 H 1.4219 2.6535 2.4768 0
M  V30 48 H -4.1018 -0.4785 0.8796 0
M  V30 49 H -2.4147 -0.8566 1.1481 0
M  V30 50 H -0.1825 3.5579 4.0515 0
M  V30 51 H -0.9653 1.9868 4.2489 0
M  V30 52 H 2.2052 -0.9854 3.1355 0
M  V30 53 H 0.2675 -2.342 4.9062 0
M  V30 54 H 2.3843 -2.2941 5.9856 0
M  V30 55 H -0.139 -3.8312 3.1406 0
M  V30 56 H 1.5064 -3.6512 2.4444 0
M  V30 57 H 1.3533 -0.895 -5.7647 0
M  V30 58 H -3.3884 2.6876 -5.4769 0
M  V30 59 H 0.6471 -0.1778 -8.0236 0
M  V30 60 H -0.8898 1.1048 -9.4446 0
M  V30 61 H -4.0691 3.3817 -7.7079 0
M  V30 62 H 4.7975 -3.8399 5.2285 0
M  V30 63 H 4.7355 -2.1991 5.9318 0
M  V30 64 H -2.8258 2.5963 -9.7056 0
M  V30 65 H 6.8576 -2.5499 4.6612 0
M  V30 66 H 5.9151 -2.9142 3.1958 0
M  V30 67 H 5.8563 -1.2977 3.888 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 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 18 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 22 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 2 27 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 9 14
M  V30 39 1 12 16
M  V30 40 1 27 32
M  V30 41 1 29 31
M  V30 42 2 34 37
M  V30 43 1 4 39
M  V30 44 1 6 40
M  V30 45 1 7 41
M  V30 46 1 8 42
M  V30 47 1 8 43
M  V30 48 1 10 44
M  V30 49 1 10 45
M  V30 50 1 12 46
M  V30 51 1 12 47
M  V30 52 1 14 48
M  V30 53 1 14 49
M  V30 54 1 16 50
M  V30 55 1 16 51
M  V30 56 1 18 52
M  V30 57 1 21 53
M  V30 58 1 24 54
M  V30 59 1 25 55
M  V30 60 1 25 56
M  V30 61 1 26 57
M  V30 62 1 28 58
M  V30 63 1 32 59
M  V30 64 1 33 60
M  V30 65 1 34 61
M  V30 66 1 35 62
M  V30 67 1 35 63
M  V30 68 1 37 64
M  V30 69 1 38 65
M  V30 70 1 38 66
M  V30 71 1 38 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 21 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04875

>  <SMILES>
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB04876
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 3.706 -1.6905 -0.0804 0
M  V30 2 C 2.7369 -1.263 0.5517 0
M  V30 3 N 2.3734 -1.8061 1.766 0
M  V30 4 C 1.8924 -0.1094 -0.01 0
M  V30 5 C 1.1799 -1.4944 2.5613 0 CFG=2
M  V30 6 C 3.1295 -2.9037 2.3427 0
M  V30 7 N 0.6068 -0.6409 -0.491 0
M  V30 8 C 1.3139 -0.2229 3.3049 0
M  V30 9 C 1.0759 -2.6834 3.5255 0
M  V30 10 C 2.5285 -3.1066 3.724 0
M  V30 11 C -0.3394 0.3589 -1.015 0 CFG=2
M  V30 12 N 1.4132 0.7791 3.8838 0
M  V30 13 C -1.5946 -0.4253 -1.4835 0
M  V30 14 C 0.2181 1.1433 -2.2303 0
M  V30 15 C -0.789 1.368 0.0741 0
M  V30 16 C -2.6605 0.5335 -2.0405 0 CFG=2
M  V30 17 C -0.8466 2.1071 -2.7871 0 CFG=1
M  V30 18 C -1.8519 2.3332 -0.4842 0 CFG=2
M  V30 19 O -3.7941 -0.2021 -2.4803 0
M  V30 20 C -2.0745 1.3023 -3.2347 0
M  V30 21 C -3.075 1.5291 -0.9457 0
M  V30 22 C -1.2636 3.0952 -1.6841 0
M  V30 23 H 1.7712 0.6439 0.7705 0
M  V30 24 H 2.4642 0.341 -0.828 0
M  V30 25 H 0.2941 -1.4531 1.9224 0
M  V30 26 H 4.1976 -2.6674 2.3724 0
M  V30 27 H 2.9813 -3.7853 1.7087 0
M  V30 28 H 0.8172 -1.319 -1.2294 0
M  V30 29 H 0.5731 -2.4512 4.4698 0
M  V30 30 H 0.5291 -3.5029 3.0418 0
M  V30 31 H 3.0159 -2.4451 4.4503 0
M  V30 32 H 2.6283 -4.1361 4.0787 0
M  V30 33 H -2.0213 -1.0079 -0.6544 0
M  V30 34 H -1.3309 -1.1646 -2.2532 0
M  V30 35 H 0.5353 0.4495 -3.0198 0
M  V30 36 H 1.1019 1.7275 -1.9461 0
M  V30 37 H 0.0598 1.9609 0.4351 0
M  V30 38 H -1.1966 0.835 0.9433 0
M  V30 39 H -0.4348 2.6582 -3.64 0
M  V30 40 H -2.1497 3.0441 0.2947 0
M  V30 41 H -4.1652 -0.6723 -1.7139 0
M  V30 42 H -1.8043 0.6049 -4.0382 0
M  V30 43 H -2.8339 1.9685 -3.6646 0
M  V30 44 H -3.8576 2.2006 -1.3219 0
M  V30 45 H -3.5247 0.9958 -0.098 0
M  V30 46 H -2.0046 3.8025 -2.0769 0
M  V30 47 H -0.3973 3.6871 -1.364 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 3 8 12
M  V30 12 1 11 13
M  V30 13 1 11 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 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 9 10
M  V30 23 1 17 20
M  V30 24 1 18 21
M  V30 25 1 18 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 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 10 32
M  V30 36 1 13 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 15 38
M  V30 42 1 17 39
M  V30 43 1 18 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 22 46
M  V30 50 1 22 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 11 16 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04876

>  <SMILES>
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N

>  <SYNONYMS>
Vildagliptin; Vildagliptina

$$$$
DB04878
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3365 1.2579 -3.147 0
M  V30 2 C -0.3767 0.6333 -2.2541 0 CFG=1
M  V30 3 C 0.7597 1.666 -2.0594 0 CFG=1
M  V30 4 C -1.0972 0.3648 -0.9237 0
M  V30 5 C 0.0785 -0.6724 -2.934 0
M  V30 6 O 0.1506 2.9351 -1.7241 0
M  V30 7 C 1.738 1.3008 -0.9307 0 CFG=2
M  V30 8 C -0.1295 -0.042 0.2015 0 CFG=1
M  V30 9 O 0.5427 -0.361 -4.2517 0
M  V30 10 O 2.5345 0.1746 -1.2926 0
M  V30 11 C 0.9869 1.023 0.3872 0 CFG=2
M  V30 12 N -0.948 -0.1946 1.4287 0
M  V30 13 O 0.4188 2.226 0.9274 0
M  V30 14 C -0.2989 -1.0378 2.4669 0
M  V30 15 C -0.422 -2.5324 2.0912 0
M  V30 16 C -0.9777 -0.7884 3.8317 0
M  V30 17 O -1.7408 -2.8111 1.6109 0
M  V30 18 O -0.2248 -1.406 4.8736 0
M  V30 19 H -0.9926 1.0757 -4.0483 0
M  V30 20 H 1.301 1.8181 -3.0 0
M  V30 21 H -1.6673 1.259 -0.6329 0
M  V30 22 H -1.8575 -0.415 -1.0697 0
M  V30 23 H -0.7713 -1.3529 -3.0554 0
M  V30 24 H 0.8653 -1.1966 -2.389 0
M  V30 25 H -0.6211 2.9998 -2.3296 0
M  V30 26 H 2.4105 2.1545 -0.7767 0
M  V30 27 H 0.3234 -1.0 -0.0746 0
M  V30 28 H 0.9091 -1.1861 -4.6189 0
M  V30 29 H 3.3195 0.1814 -0.7138 0
M  V30 30 H 1.7063 0.6572 1.1282 0
M  V30 31 H -1.049 0.7567 1.8085 0
M  V30 32 H 0.1337 2.7794 0.1663 0
M  V30 33 H 0.763 -0.7917 2.5806 0
M  V30 34 H 0.2782 -2.7915 1.2911 0
M  V30 35 H -0.2164 -3.1914 2.9398 0
M  V30 36 H -1.0162 0.284 4.0521 0
M  V30 37 H -1.9991 -1.1843 3.8513 0
M  V30 38 H -2.0316 -1.9695 1.2006 0
M  V30 39 H -0.7302 -1.2785 5.6957 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 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 11 13
M  V30 13 1 12 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 8 11
M  V30 19 1 1 19
M  V30 20 1 3 20
M  V30 21 1 4 21
M  V30 22 1 4 22
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 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 12 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 16 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 18 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 7 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04878

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

>  <SYNONYMS>
Voglibosa; Voglibose; Voglibosum

$$$$
DB04879
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 -1.9471 -1.7847 7.398 0
M  V30 2 C -1.1107 -1.2625 5.989 0
M  V30 3 C -1.6744 -1.4597 4.7333 0
M  V30 4 C 0.1257 -0.6369 6.1089 0
M  V30 5 C -0.9923 -1.0319 3.5884 0
M  V30 6 C 0.8025 -0.212 4.9607 0
M  V30 7 C 0.2618 -0.4152 3.6804 0
M  V30 8 N 0.9696 0.0563 2.5617 0
M  V30 9 C 0.814 -0.2347 1.187 0
M  V30 10 N 0.227 -1.3913 0.8145 0
M  V30 11 C 1.2714 0.6849 0.2141 0
M  V30 12 N 0.0856 -1.7215 -0.5008 0
M  V30 13 C 1.1361 0.3441 -1.1534 0
M  V30 14 C 1.8469 1.9411 0.539 0
M  V30 15 C 0.5322 -0.8875 -1.4649 0
M  V30 16 C 1.6067 1.2567 -2.1302 0
M  V30 17 C 2.2979 2.823 -0.443 0
M  V30 18 C 0.301 -1.3775 -2.8763 0
M  V30 19 C 2.1819 2.4778 -1.7791 0
M  V30 20 C -0.8402 -0.7055 -3.6073 0
M  V30 21 C -2.1057 -0.5827 -3.023 0
M  V30 22 C -0.6691 -0.2358 -4.9136 0
M  V30 23 C -3.1202 0.0233 -3.7479 0
M  V30 24 C -1.7467 0.3537 -5.5577 0
M  V30 25 N -2.9671 0.4986 -5.0018 0
M  V30 26 H -2.643 -1.9411 4.6307 0
M  V30 27 H 0.5685 -0.4749 7.0878 0
M  V30 28 H -1.4668 -1.1859 2.6226 0
M  V30 29 H 1.7656 0.2777 5.0797 0
M  V30 30 H 1.8813 0.4387 2.7708 0
M  V30 31 H 1.9317 2.2614 1.5752 0
M  V30 32 H 1.523 1.0333 -3.1907 0
M  V30 33 H 2.7298 3.7801 -0.161 0
M  V30 34 H 0.0892 -2.4552 -2.8554 0
M  V30 35 H 1.2367 -1.2806 -3.441 0
M  V30 36 H 2.5261 3.1607 -2.5519 0
M  V30 37 H -2.3076 -0.9505 -2.021 0
M  V30 38 H 0.2805 -0.3247 -5.4302 0
M  V30 39 H -4.1138 0.1421 -3.325 0
M  V30 40 H -1.6533 0.7339 -6.5709 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 2 11 14
M  V30 14 2 12 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 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 6 7
M  V30 26 1 13 15
M  V30 27 2 17 19
M  V30 28 1 24 25
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 14 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 18 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 23 39
M  V30 43 1 24 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04879

>  <SMILES>
ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1

>  <SYNONYMS>
Vatalanib; Vatalinib

$$$$
DB04880
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 S 2.9065 -2.5024 2.9065 0
M  V30 2 C 1.9348 -1.7331 1.626 0
M  V30 3 C 4.1562 -1.2141 3.1601 0
M  V30 4 C 1.268 -0.5231 1.8457 0
M  V30 5 C 1.8169 -2.3664 0.3853 0
M  V30 6 C 0.4983 0.0562 0.8318 0
M  V30 7 C 1.0505 -1.7908 -0.6317 0
M  V30 8 C 0.3757 -0.5862 -0.4057 0
M  V30 9 C -0.4201 -0.0055 -1.5151 0
M  V30 10 O -0.007 -0.102 -2.6663 0
M  V30 11 C -1.7142 0.6482 -1.1969 0
M  V30 12 N -2.4864 0.3453 -0.0951 0
M  V30 13 C -2.358 1.5817 -1.924 0
M  V30 14 C -3.6493 1.1177 -0.1175 0
M  V30 15 N -3.5374 1.8884 -1.2772 0
M  V30 16 C -1.9994 2.2669 -3.1911 0
M  V30 17 O -4.5538 1.1171 0.6936 0
M  V30 18 H 4.6593 -0.9774 2.2186 0
M  V30 19 H 4.9031 -1.5768 3.8713 0
M  V30 20 H 3.7037 -0.307 3.5693 0
M  V30 21 H 1.3384 -0.0215 2.8083 0
M  V30 22 H 2.3259 -3.3094 0.1971 0
M  V30 23 H 0.0155 1.0122 1.0206 0
M  V30 24 H 0.9798 -2.2871 -1.5979 0
M  V30 25 H -2.2939 -0.3423 0.6166 0
M  V30 26 H -4.2379 2.5511 -1.5746 0
M  V30 27 H -0.9786 2.0465 -3.5124 0
M  V30 28 H -2.6809 1.9654 -3.9926 0
M  V30 29 H -2.0729 3.3529 -3.0698 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 2 9 10
M  V30 10 1 9 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 13 16
M  V30 16 2 14 17
M  V30 17 1 7 8
M  V30 18 1 14 15
M  V30 19 1 3 18
M  V30 20 1 3 19
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 7 24
M  V30 26 1 12 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04880

>  <SMILES>
CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1

>  <SYNONYMS>
Enoximona; Enoximone; Enoximonum

$$$$
DB04881
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.8344 -1.9224 1.6819 0
M  V30 2 C -7.7639 -2.3394 1.2496 0
M  V30 3 C -7.7177 -3.5528 0.3964 0
M  V30 4 C -6.4956 -1.632 1.5707 0
M  V30 5 C -6.4739 -3.9986 -0.073 0
M  V30 6 C -8.8922 -4.238 0.0764 0
M  V30 7 C -5.2861 -2.1298 1.0539 0
M  V30 8 C -6.5241 -0.4875 2.3772 0
M  V30 9 N -5.3135 -3.2758 0.2465 0
M  V30 10 C -6.4136 -5.1444 -0.8877 0
M  V30 11 C -8.8261 -5.3758 -0.7249 0
M  V30 12 C -4.1003 -1.4216 1.3276 0
M  V30 13 C -5.3388 0.179 2.6775 0
M  V30 14 O -5.1558 -5.4985 -1.3087 0
M  V30 15 C -7.5926 -5.8278 -1.2063 0
M  V30 16 C -2.8018 -1.8872 0.7563 0
M  V30 17 C -4.1301 -0.2847 2.1567 0
M  V30 18 C -5.0425 -6.6636 -2.1144 0
M  V30 19 O -2.6052 -3.0926 0.648 0
M  V30 20 N -1.9499 -0.8754 0.3486 0
M  V30 21 C -0.6495 -1.0274 -0.1745 0
M  V30 22 C -0.08 0.077 -0.8166 0
M  V30 23 C 0.1011 -2.1961 -0.0487 0
M  V30 24 C 1.2144 0.0074 -1.3396 0
M  V30 25 C 1.3981 -2.2659 -0.5701 0
M  V30 26 C 1.9665 -1.166 -1.2234 0
M  V30 27 C 3.3705 -1.2412 -1.7775 0
M  V30 28 C 4.4251 -0.5628 -0.8806 0
M  V30 29 N 4.3663 0.9118 -0.8831 0
M  V30 30 C 5.0844 1.4479 0.2895 0
M  V30 31 C 4.9367 1.4886 -2.1106 0
M  V30 32 C 5.1896 2.9595 0.3004 0
M  V30 33 C 4.676 3.0006 -2.165 0
M  V30 34 C 5.0411 3.7007 -0.8806 0
M  V30 35 C 5.5044 3.6263 1.4956 0
M  V30 36 C 5.1724 5.0971 -0.8517 0
M  V30 37 C 5.6449 5.019 1.5266 0
M  V30 38 C 5.4767 5.7616 0.3416 0
M  V30 39 O 5.9482 5.7433 2.654 0
M  V30 40 O 5.6282 7.1222 0.4559 0
M  V30 41 C 6.0618 5.0378 3.8809 0
M  V30 42 C 5.4584 7.9053 -0.7161 0
M  V30 43 H -9.8519 -3.8867 0.449 0
M  V30 44 H -7.4692 -0.1233 2.7761 0
M  V30 45 H -4.4212 -3.7027 -0.0156 0
M  V30 46 H -9.7376 -5.9128 -0.9773 0
M  V30 47 H -5.3584 1.0567 3.3201 0
M  V30 48 H -7.5872 -6.7162 -1.8294 0
M  V30 49 H -3.2127 0.2346 2.425 0
M  V30 50 H -5.3847 -7.5524 -1.574 0
M  V30 51 H -3.9833 -6.805 -2.3503 0
M  V30 52 H -5.5808 -6.5429 -3.0602 0
M  V30 53 H -2.3138 0.0685 0.345 0
M  V30 54 H -0.631 1.0073 -0.9235 0
M  V30 55 H -0.2925 -3.07 0.4616 0
M  V30 56 H 1.6389 0.8818 -1.8287 0
M  V30 57 H 1.9585 -3.1911 -0.4557 0
M  V30 58 H 3.3799 -0.8362 -2.7958 0
M  V30 59 H 3.6484 -2.2977 -1.8894 0
M  V30 60 H 4.2763 -0.9354 0.1421 0
M  V30 61 H 5.4252 -0.8955 -1.1886 0
M  V30 62 H 6.1031 1.04 0.3395 0
M  V30 63 H 4.5481 1.1366 1.195 0
M  V30 64 H 6.016 1.2907 -2.1657 0
M  V30 65 H 4.4853 1.0459 -3.0048 0
M  V30 66 H 5.2487 3.4274 -2.997 0
M  V30 67 H 3.6114 3.181 -2.3615 0
M  V30 68 H 5.6354 3.0307 2.3932 0
M  V30 69 H 5.0293 5.6432 -1.7783 0
M  V30 70 H 5.124 4.5336 4.137 0
M  V30 71 H 6.2712 5.7682 4.6686 0
M  V30 72 H 6.8977 4.3312 3.8535 0
M  V30 73 H 6.2043 7.6479 -1.4752 0
M  V30 74 H 5.612 8.9539 -0.4429 0
M  V30 75 H 4.4413 7.8112 -1.1109 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 1 10 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 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 26 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 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 2 36 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 1 7 9
M  V30 43 1 11 15
M  V30 44 1 13 17
M  V30 45 1 25 26
M  V30 46 1 33 34
M  V30 47 1 37 38
M  V30 48 1 6 43
M  V30 49 1 8 44
M  V30 50 1 9 45
M  V30 51 1 11 46
M  V30 52 1 13 47
M  V30 53 1 15 48
M  V30 54 1 17 49
M  V30 55 1 18 50
M  V30 56 1 18 51
M  V30 57 1 18 52
M  V30 58 1 20 53
M  V30 59 1 22 54
M  V30 60 1 23 55
M  V30 61 1 24 56
M  V30 62 1 25 57
M  V30 63 1 27 58
M  V30 64 1 27 59
M  V30 65 1 28 60
M  V30 66 1 28 61
M  V30 67 1 30 62
M  V30 68 1 30 63
M  V30 69 1 31 64
M  V30 70 1 31 65
M  V30 71 1 33 66
M  V30 72 1 33 67
M  V30 73 1 35 68
M  V30 74 1 36 69
M  V30 75 1 41 70
M  V30 76 1 41 71
M  V30 77 1 41 72
M  V30 78 1 42 73
M  V30 79 1 42 74
M  V30 80 1 42 75
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04881

>  <SMILES>
COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

>  <SYNONYMS>


$$$$
DB04882
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6949 -3.2302 -2.0987 0
M  V30 2 C 2.0577 -2.0869 -1.89 0
M  V30 3 N 3.2232 -1.4902 -2.3081 0
M  V30 4 C 1.3472 -1.076 -1.1031 0
M  V30 5 N 4.2142 -2.1435 -3.0614 0
M  V30 6 C 3.4045 -0.229 -1.7895 0
M  V30 7 C 2.1758 0.0742 -1.0513 0
M  V30 8 C 0.0884 -1.176 -0.4879 0
M  V30 9 C 3.7688 -2.5213 -4.4264 0
M  V30 10 O 4.3878 0.4859 -1.8487 0
M  V30 11 C 1.8153 1.2689 -0.4146 0
M  V30 12 C -0.3033 -0.055 0.2322 0
M  V30 13 C -0.9908 -2.1082 -0.3963 0
M  V30 14 C 2.9923 -1.4237 -5.1973 0
M  V30 15 C 5.0454 -2.9008 -5.2037 0
M  V30 16 C 0.5795 1.2385 0.2143 0
M  V30 17 C 2.3403 2.5839 -0.2047 0
M  V30 18 N -1.4719 -0.3279 0.8937 0
M  V30 19 C -1.9787 -1.5333 0.4211 0
M  V30 20 C -1.2434 -3.3842 -0.9483 0
M  V30 21 O 3.681 -0.1811 -5.2718 0
M  V30 22 O 5.9536 -1.7968 -5.2394 0
M  V30 23 N 0.2955 2.4769 0.7018 0
M  V30 24 C 1.3693 3.312 0.4961 0
M  V30 25 C 3.5338 3.2507 -0.5579 0
M  V30 26 C -2.0186 0.4453 2.0209 0 CFG=2
M  V30 27 C -3.2062 -2.1809 0.6714 0
M  V30 28 C -2.4536 -4.0369 -0.693 0
M  V30 29 C 1.5351 4.6559 0.8537 0
M  V30 30 C 3.7215 4.5928 -0.2008 0
M  V30 31 O -2.4817 -0.4959 3.0042 0
M  V30 32 C -3.1102 1.4277 1.5597 0 CFG=2
M  V30 33 C -3.4149 -3.434 0.0984 0
M  V30 34 C 2.7302 5.2728 0.4936 0
M  V30 35 C -3.0901 0.1064 4.1519 0 CFG=1
M  V30 36 O -2.537 2.545 0.8544 0
M  V30 37 C -3.8753 1.9953 2.7567 0 CFG=2
M  V30 38 O -4.58 -4.1156 0.3029 0
M  V30 39 O 2.8889 6.5824 0.8477 0
M  V30 40 C -4.3307 0.8964 3.7155 0 CFG=2
M  V30 41 C -3.4365 -1.0224 5.1279 0
M  V30 42 O -5.0079 2.7318 2.2706 0
M  V30 43 O -4.9923 1.5215 4.8176 0
M  V30 44 O -4.3474 -1.9362 4.5182 0
M  V30 45 H 4.4623 -2.9956 -2.5525 0
M  V30 46 H 3.1281 -3.4094 -4.3673 0
M  V30 47 H 2.0205 -1.2349 -4.7298 0
M  V30 48 H 2.7928 -1.7559 -6.2221 0
M  V30 49 H 5.5577 -3.7482 -4.7347 0
M  V30 50 H 4.8094 -3.1804 -6.2353 0
M  V30 51 H -0.5126 -3.8717 -1.5862 0
M  V30 52 H 4.6148 -0.3812 -5.4861 0
M  V30 53 H 6.035 -1.4948 -4.3093 0
M  V30 54 H -0.602 2.7732 1.0677 0
M  V30 55 H 4.315 2.7367 -1.1109 0
M  V30 56 H -1.1739 0.9833 2.466 0
M  V30 57 H -3.9635 -1.72 1.2939 0
M  V30 58 H -2.6404 -5.0159 -1.1257 0
M  V30 59 H 0.7667 5.2046 1.3874 0
M  V30 60 H 4.6489 5.0813 -0.4834 0
M  V30 61 H -3.8107 0.9386 0.8716 0
M  V30 62 H -2.3639 0.7646 4.6462 0
M  V30 63 H -3.3001 3.1228 0.6365 0
M  V30 64 H -3.256 2.7304 3.2872 0
M  V30 65 H -5.1818 -3.5623 0.8264 0
M  V30 66 H 3.7489 6.8865 0.5134 0
M  V30 67 H -5.0613 0.2594 3.2016 0
M  V30 68 H -2.5387 -1.5855 5.4044 0
M  V30 69 H -3.8953 -0.6362 6.0426 0
M  V30 70 H -5.5289 2.9596 3.0681 0
M  V30 71 H -5.529 0.8327 5.2559 0
M  V30 72 H -3.8305 -2.3955 3.8273 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 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 1 9 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 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 2 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 2 20 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 2 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 6 7
M  V30 45 1 12 16
M  V30 46 1 18 19
M  V30 47 1 23 24
M  V30 48 1 28 33
M  V30 49 1 30 34
M  V30 50 1 37 40
M  V30 51 1 5 45
M  V30 52 1 9 46
M  V30 53 1 14 47
M  V30 54 1 14 48
M  V30 55 1 15 49
M  V30 56 1 15 50
M  V30 57 1 20 51
M  V30 58 1 21 52
M  V30 59 1 22 53
M  V30 60 1 23 54
M  V30 61 1 25 55
M  V30 62 1 26 56
M  V30 63 1 27 57
M  V30 64 1 28 58
M  V30 65 1 29 59
M  V30 66 1 30 60
M  V30 67 1 32 61
M  V30 68 1 35 62
M  V30 69 1 36 63
M  V30 70 1 37 64
M  V30 71 1 38 65
M  V30 72 1 39 66
M  V30 73 1 40 67
M  V30 74 1 41 68
M  V30 75 1 41 69
M  V30 76 1 42 70
M  V30 77 1 43 71
M  V30 78 1 44 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 26 32 35 37 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04882

>  <SMILES>
OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=C(C=CC(O)=C4)C3=C2C1=O

>  <SYNONYMS>
E'dotecarine; Edotecarin; Edotecarina; Edotecarinum

$$$$
DB04883
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0797 2.7138 -0.8774 0
M  V30 2 C 0.2902 2.1776 0.2014 0
M  V30 3 O 0.69 2.9414 1.2415 0
M  V30 4 C 0.091 0.7007 0.5546 0 CFG=1
M  V30 5 O -0.7076 0.0564 -0.4511 0
M  V30 6 C 1.4711 -0.057 0.7157 0
M  V30 7 C -2.039 0.399 -0.4298 0
M  V30 8 O 2.0496 0.4704 1.947 0
M  V30 9 C 2.3622 0.3017 -0.507 0
M  V30 10 C 1.2452 -1.5905 0.9152 0
M  V30 11 N -2.7687 -0.1583 -1.4001 0
M  V30 12 N -2.5029 1.2023 0.5362 0
M  V30 13 C 3.1235 -0.2547 2.5344 0
M  V30 14 C 2.0663 -0.2063 -1.7887 0
M  V30 15 C 3.442 1.1984 -0.3977 0
M  V30 16 C 0.1662 -2.0746 1.683 0
M  V30 17 C 2.1538 -2.5465 0.4136 0
M  V30 18 C -4.0743 0.1522 -1.3974 0
M  V30 19 C -3.8161 1.4763 0.4815 0
M  V30 20 C 2.8398 0.1355 -2.9003 0
M  V30 21 C 4.2159 1.539 -1.5103 0
M  V30 22 C -0.024 -3.4444 1.8907 0
M  V30 23 C 1.963 -3.9156 0.6223 0
M  V30 24 O -4.9104 -0.3721 -2.365 0
M  V30 25 C -4.6638 0.9736 -0.471 0
M  V30 26 O -4.386 2.3026 1.4313 0
M  V30 27 C 3.9174 1.0041 -2.7597 0
M  V30 28 C 0.8703 -4.3645 1.3551 0
M  V30 29 C -4.2277 -1.1898 -3.3112 0
M  V30 30 C -3.4422 2.8311 2.3583 0
M  V30 31 H 0.7605 3.8366 0.8491 0
M  V30 32 H -0.4263 0.6775 1.5242 0
M  V30 33 H 2.7501 -1.131 3.0716 0
M  V30 34 H 3.6018 0.3985 3.2701 0
M  V30 35 H 3.8786 -0.5478 1.8004 0
M  V30 36 H 1.2208 -0.8776 -1.9365 0
M  V30 37 H 3.6864 1.6599 0.5568 0
M  V30 38 H -0.5452 -1.3957 2.1461 0
M  V30 39 H 3.0371 -2.2398 -0.1435 0
M  V30 40 H 2.5911 -0.2704 -3.8775 0
M  V30 41 H 5.0457 2.2326 -1.4015 0
M  V30 42 H -0.8715 -3.7899 2.4776 0
M  V30 43 H 2.6742 -4.6292 0.2141 0
M  V30 44 H -5.7177 1.2068 -0.4913 0
M  V30 45 H 4.5146 1.2751 -3.626 0
M  V30 46 H 0.7213 -5.4285 1.5172 0
M  V30 47 H -4.9656 -1.5462 -4.0365 0
M  V30 48 H -3.4721 -0.6163 -3.8595 0
M  V30 49 H -3.7837 -2.0677 -2.8291 0
M  V30 50 H -2.6868 3.4416 1.8511 0
M  V30 51 H -3.9844 3.4807 3.0523 0
M  V30 52 H -2.9739 2.0332 2.945 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 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 8 13
M  V30 13 2 9 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 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 2 20 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 19 25
M  V30 31 1 21 27
M  V30 32 1 23 28
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 13 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 17 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 47 1 27 45
M  V30 48 1 28 46
M  V30 49 1 29 47
M  V30 50 1 29 48
M  V30 51 1 29 49
M  V30 52 1 30 50
M  V30 53 1 30 51
M  V30 54 1 30 52
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>
DB04883

>  <SMILES>
COC1=CC(OC)=NC(O[C@H](C(O)=O)C(OC)(C2=CC=CC=C2)C2=CC=CC=C2)=N1

>  <SYNONYMS>


$$$$
DB04884
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 -0.4745 -0.6328 -1.5826 0
M  V30 2 C -1.2863 -1.6463 -1.1304 0
M  V30 3 C 0.9309 -0.8871 -1.5263 0
M  V30 4 C -2.5169 -1.266 -0.54 0
M  V30 5 C -0.9599 -2.9985 -1.2777 0
M  V30 6 C 1.6721 0.4534 -1.5693 0
M  V30 7 C -3.3935 -2.2753 -0.073 0
M  V30 8 C -2.9107 0.0812 -0.3851 0
M  V30 9 C -1.8299 -3.9833 -0.8156 0
M  V30 10 C 1.3552 1.3575 -0.3481 0 CFG=2
M  V30 11 C -3.0349 -3.6242 -0.2144 0
M  V30 12 C -4.6133 -1.9172 0.5258 0
M  V30 13 C -4.126 0.4216 0.2116 0
M  V30 14 N 1.8399 2.7569 -0.4586 0
M  V30 15 C 1.7728 0.7554 0.9982 0
M  V30 16 C -4.9768 -0.5779 0.6675 0
M  V30 17 C 3.2499 2.8921 -0.8108 0
M  V30 18 C 1.0105 3.5547 -1.3614 0
M  V30 19 C 2.9781 0.059 1.1843 0
M  V30 20 C 0.9238 0.9165 2.1078 0
M  V30 21 C 3.3116 -0.4763 2.4314 0
M  V30 22 C 1.2567 0.3799 3.3531 0
M  V30 23 C 2.4496 -0.3189 3.5138 0
M  V30 24 H 1.2194 -1.4727 -2.4069 0
M  V30 25 H 1.2023 -1.4458 -0.6232 0
M  V30 26 H -0.0404 -3.3085 -1.7626 0
M  V30 27 H 1.364 0.9711 -2.4858 0
M  V30 28 H 2.7466 0.2604 -1.6584 0
M  V30 29 H -2.261 0.8807 -0.7351 0
M  V30 30 H -1.5721 -5.0331 -0.9287 0
M  V30 31 H 0.2588 1.416 -0.2957 0
M  V30 32 H -3.6994 -4.4097 0.1391 0
M  V30 33 H -5.2936 -2.6847 0.8885 0
M  V30 34 H -4.4037 1.4668 0.3183 0
M  V30 35 H -5.9237 -0.3176 1.1329 0
M  V30 36 H 3.4694 2.5252 -1.8191 0
M  V30 37 H 3.8976 2.3705 -0.1008 0
M  V30 38 H 3.55 3.9458 -0.769 0
M  V30 39 H 1.0816 3.2236 -2.4026 0
M  V30 40 H -0.0418 3.5218 -1.058 0
M  V30 41 H 1.3074 4.609 -1.321 0
M  V30 42 H 3.679 -0.0687 0.3647 0
M  V30 43 H -0.0095 1.4665 2.0037 0
M  V30 44 H 4.2483 -1.0122 2.5585 0
M  V30 45 H 0.584 0.512 4.1962 0
M  V30 46 H 2.7102 -0.7341 4.4835 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 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 7 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 2 9 11
M  V30 24 2 13 16
M  V30 25 1 22 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 5 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 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 47 1 22 45
M  V30 48 1 23 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>
DB04884

>  <SMILES>
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C12)C1=CC=CC=C1

>  <SYNONYMS>
Dapoxetina; Dapoxetinum

$$$$
DB04885
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 0.7235 -2.6548 -1.0452 0
M  V30 2 C 0.6572 -1.617 -0.3895 0
M  V30 3 C -0.6089 -1.0207 0.0151 0
M  V30 4 C 1.9228 -0.8301 -0.0397 0 CFG=2
M  V30 5 C -1.9517 -1.4313 -0.2282 0
M  V30 6 C -0.6479 0.1465 0.77 0
M  V30 7 C 1.7497 -0.023 1.2699 0
M  V30 8 C 2.2714 0.0145 -1.27 0
M  V30 9 C -2.7582 -0.4842 0.3808 0
M  V30 10 C -2.5866 -2.4948 -0.8952 0
M  V30 11 N -1.9573 0.459 0.9769 0
M  V30 12 C 0.5269 0.9083 1.2689 0
M  V30 13 N 3.5621 0.6701 -1.1774 0
M  V30 14 C -4.154 -0.4929 0.3783 0
M  V30 15 C -3.9914 -2.5498 -0.9053 0
M  V30 16 C -2.5607 1.5606 1.7117 0
M  V30 17 C 4.7948 0.1191 -1.4434 0
M  V30 18 C 3.7549 1.9837 -0.8432 0
M  V30 19 C -4.7629 -1.5675 -0.2736 0
M  V30 20 C -4.8799 0.5977 1.1106 0
M  V30 21 C -3.9916 1.8591 1.2157 0
M  V30 22 N 5.747 1.0107 -1.2495 0
M  V30 23 C 5.0066 -1.282 -1.888 0
M  V30 24 C 5.1147 2.1677 -0.8842 0
M  V30 25 H 2.7141 -1.5685 0.1407 0
M  V30 26 H 1.6317 -0.7411 2.094 0
M  V30 27 H 2.6531 0.5532 1.4972 0
M  V30 28 H 1.5186 0.7913 -1.4516 0
M  V30 29 H 2.2896 -0.6018 -2.1771 0
M  V30 30 H -2.0015 -3.2658 -1.3891 0
M  V30 31 H 0.3523 1.2813 2.284 0
M  V30 32 H 0.7063 1.7739 0.6222 0
M  V30 33 H -4.4853 -3.3755 -1.4128 0
M  V30 34 H -1.9241 2.4423 1.5879 0
M  V30 35 H -2.5682 1.2668 2.7671 0
M  V30 36 H 2.9427 2.6568 -0.6093 0
M  V30 37 H -5.8474 -1.646 -0.2966 0
M  V30 38 H -5.8091 0.8534 0.5891 0
M  V30 39 H -5.1387 0.2401 2.1139 0
M  V30 40 H -4.4673 2.5938 1.875 0
M  V30 41 H -3.924 2.321 0.2211 0
M  V30 42 H 4.6933 -1.9887 -1.1146 0
M  V30 43 H 4.4488 -1.4897 -2.8059 0
M  V30 44 H 6.067 -1.4592 -2.0939 0
M  V30 45 H 5.6723 3.0714 -0.6755 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 1 14 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 7 12
M  V30 25 1 9 11
M  V30 26 1 15 19
M  V30 27 1 20 21
M  V30 28 1 22 24
M  V30 29 1 4 25
M  V30 30 1 7 26
M  V30 31 1 7 27
M  V30 32 1 8 28
M  V30 33 1 8 29
M  V30 34 1 10 30
M  V30 35 1 12 31
M  V30 36 1 12 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 16 35
M  V30 40 1 18 36
M  V30 41 1 19 37
M  V30 42 1 20 38
M  V30 43 1 20 39
M  V30 44 1 21 40
M  V30 45 1 21 41
M  V30 46 1 23 42
M  V30 47 1 23 43
M  V30 48 1 23 44
M  V30 49 1 24 45
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>
DB04885

>  <SMILES>
CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O

>  <SYNONYMS>


$$$$
DB04886
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 -2.9642 -0.4001 4.1679 0
M  V30 2 C -2.2868 -0.1455 3.1797 0
M  V30 3 O -1.557 -1.102 2.5118 0
M  V30 4 C -2.2059 1.2128 2.6435 0
M  V30 5 C -0.7525 -0.799 1.3843 0
M  V30 6 C -1.4646 1.561 1.5785 0
M  V30 7 C -0.6527 0.5164 0.8972 0
M  V30 8 C -0.0676 -1.8958 0.8254 0
M  V30 9 C -1.4905 3.0097 1.142 0
M  V30 10 C 0.2193 0.7174 -0.1958 0
M  V30 11 C 0.7595 -1.6643 -0.2729 0
M  V30 12 C -0.2313 -3.2759 1.4003 0 CFG=1
M  V30 13 C -2.4293 3.2496 -0.0456 0
M  V30 14 O 0.3393 1.9879 -0.6975 0
M  V30 15 C 0.9187 -0.3608 -0.7797 0
M  V30 16 O 1.4829 -2.6631 -0.8785 0
M  V30 17 O -1.535 -3.7452 1.0558 0
M  V30 18 C 0.8089 -4.2639 0.8708 0 CFG=1
M  V30 19 C -2.4518 4.717 -0.4454 0
M  V30 20 C 1.4326 2.3215 -1.5715 0
M  V30 21 C 1.7886 -0.1134 -1.9301 0
M  V30 22 C 1.0667 -4.009 -0.6204 0 CFG=1
M  V30 23 C 2.1161 -4.1478 1.6693 0
M  V30 24 C 2.0348 1.1473 -2.2902 0
M  V30 25 C 0.8582 3.3015 -2.6016 0
M  V30 26 C 2.5008 3.0285 -0.7296 0
M  V30 27 C -0.0888 -4.3811 -1.5503 0
M  V30 28 H -2.8128 1.9348 3.1795 0
M  V30 29 H -0.4809 3.3858 0.9484 0
M  V30 30 H -1.8424 3.6347 1.9759 0
M  V30 31 H -0.1719 -3.2303 2.4951 0
M  V30 32 H -2.1318 2.6488 -0.9114 0
M  V30 33 H -3.4479 2.9388 0.2174 0
M  V30 34 H -1.8191 -4.3451 1.7663 0
M  V30 35 H 0.4382 -5.2898 0.9953 0
M  V30 36 H -3.1194 4.8668 -1.2996 0
M  V30 37 H -2.8102 5.3422 0.3786 0
M  V30 38 H -1.4532 5.063 -0.7287 0
M  V30 39 H 2.2378 -0.9496 -2.4541 0
M  V30 40 H 1.913 -4.6397 -0.9223 0
M  V30 41 H 2.5534 -3.1461 1.6087 0
M  V30 42 H 1.9413 -4.3739 2.7268 0
M  V30 43 H 2.8588 -4.8621 1.2983 0
M  V30 44 H 2.7083 1.342 -3.1202 0
M  V30 45 H 1.6215 3.6553 -3.3034 0
M  V30 46 H 0.0496 2.8347 -3.1772 0
M  V30 47 H 0.4187 4.1749 -2.1066 0
M  V30 48 H 3.3386 3.3791 -1.3422 0
M  V30 49 H 2.8977 2.3607 0.0442 0
M  V30 50 H 2.074 3.8898 -0.2022 0
M  V30 51 H -0.9427 -3.705 -1.448 0
M  V30 52 H 0.2347 -4.2997 -2.5942 0
M  V30 53 H -0.4251 -5.4071 -1.3735 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 6 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 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 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 6 7
M  V30 28 1 11 15
M  V30 29 1 18 22
M  V30 30 2 21 24
M  V30 31 1 4 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 13 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 19 38
M  V30 42 1 21 39
M  V30 43 1 22 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 25 45
M  V30 49 1 25 46
M  V30 50 1 25 47
M  V30 51 1 26 48
M  V30 52 1 26 49
M  V30 53 1 26 50
M  V30 54 1 27 51
M  V30 55 1 27 52
M  V30 56 1 27 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04886

>  <SMILES>
CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2[C@@H](O)[C@H](C)[C@@H](C)O1

>  <SYNONYMS>
(+)-calanolide A

$$$$
DB04888
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 -7.7138 0.2403 -0.3205 0
M  V30 2 C -6.8177 0.9477 0.1166 0
M  V30 3 O -5.4579 0.682 -0.0562 0
M  V30 4 N -7.0104 2.0988 0.8391 0
M  V30 5 C -4.8441 1.7388 0.6177 0
M  V30 6 C -5.7825 2.6075 1.1494 0
M  V30 7 C -3.4739 1.9582 0.7272 0
M  V30 8 C -5.4513 3.753 1.8285 0
M  V30 9 N -2.5271 1.1005 0.1899 0
M  V30 10 C -3.1252 3.1393 1.4128 0
M  V30 11 C -4.0908 4.0184 1.9581 0
M  V30 12 C -1.1767 1.5803 -0.1418 0
M  V30 13 C -2.5902 -0.3276 0.551 0
M  V30 14 C -0.4991 0.6563 -1.1804 0
M  V30 15 C -1.877 -1.1958 -0.5092 0
M  V30 16 N -0.4827 -0.7661 -0.7654 0
M  V30 17 C 0.1241 -1.6208 -1.7993 0
M  V30 18 C 1.6136 -1.3978 -1.9567 0
M  V30 19 C 2.479 -1.5861 -0.8646 0
M  V30 20 C 2.1534 -1.0173 -3.1907 0
M  V30 21 C 3.8664 -1.394 -0.9804 0
M  V30 22 C 3.5267 -0.823 -3.3269 0
M  V30 23 C 4.7587 -1.5865 0.1759 0
M  V30 24 C 4.3734 -1.0095 -2.2318 0
M  V30 25 C 4.5014 -0.9515 1.4029 0
M  V30 26 C 5.8933 -2.4107 0.088 0
M  V30 27 C 5.3471 -1.132 2.5009 0
M  V30 28 C 6.7399 -2.5932 1.1852 0
M  V30 29 C 6.4662 -1.953 2.3912 0
M  V30 30 H -7.9159 2.4722 1.0682 0
M  V30 31 H -6.1991 4.4217 2.2362 0
M  V30 32 H -2.0785 3.3952 1.5606 0
M  V30 33 H -3.7601 4.9113 2.4844 0
M  V30 34 H -1.2197 2.5882 -0.5726 0
M  V30 35 H -0.5648 1.6235 0.7681 0
M  V30 36 H -2.1066 -0.4678 1.5266 0
M  V30 37 H -3.6153 -0.6957 0.6512 0
M  V30 38 H 0.5242 1.0214 -1.324 0
M  V30 39 H -1.0222 0.7628 -2.1405 0
M  V30 40 H -2.4597 -1.1678 -1.4401 0
M  V30 41 H -1.879 -2.233 -0.1524 0
M  V30 42 H -0.0031 -2.6776 -1.5281 0
M  V30 43 H -0.3864 -1.4884 -2.7625 0
M  V30 44 H 2.0547 -1.8912 0.0914 0
M  V30 45 H 1.5076 -0.8668 -4.0525 0
M  V30 46 H 3.9408 -0.5225 -4.2857 0
M  V30 47 H 5.4404 -0.8385 -2.3586 0
M  V30 48 H 3.6371 -0.2982 1.5075 0
M  V30 49 H 6.1188 -2.9309 -0.8405 0
M  V30 50 H 5.1304 -0.6294 3.4398 0
M  V30 51 H 7.6099 -3.2383 1.0966 0
M  V30 52 H 7.1237 -2.0947 3.2447 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 2 7 10
M  V30 10 2 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 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 1 21 23
M  V30 23 2 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 2 5 6
M  V30 30 1 10 11
M  V30 31 1 15 16
M  V30 32 1 22 24
M  V30 33 1 28 29
M  V30 34 1 4 30
M  V30 35 1 8 31
M  V30 36 1 10 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 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 17 42
M  V30 47 1 17 43
M  V30 48 1 19 44
M  V30 49 1 20 45
M  V30 50 1 22 46
M  V30 51 1 24 47
M  V30 52 1 25 48
M  V30 53 1 26 49
M  V30 54 1 27 50
M  V30 55 1 28 51
M  V30 56 1 29 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04888

>  <SMILES>
O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1

>  <SYNONYMS>
Bifeprunox; Bifeprunoxum

$$$$
DB04889
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 -1.9097 3.0251 -0.0795 0
M  V30 2 C -0.6882 2.3088 -0.5115 0
M  V30 3 C -2.7826 2.0312 0.5719 0
M  V30 4 C -0.5461 1.1427 0.4399 0 CFG=1
M  V30 5 C -1.8541 1.0058 1.1316 0 CFG=1
M  V30 6 C 0.2362 -0.0477 -0.0642 0
M  V30 7 C -0.6371 1.3741 1.9418 0
M  V30 8 C -0.3802 -1.0874 -0.7792 0
M  V30 9 C 1.5908 -0.2159 0.266 0
M  V30 10 C 0.3313 -2.2204 -1.1868 0
M  V30 11 C 2.3099 -1.3458 -0.1372 0
M  V30 12 C 1.6819 -2.3625 -0.8603 0
M  V30 13 C 2.4567 -3.5594 -1.3237 0
M  V30 14 H -1.6264 3.6922 0.6373 0
M  V30 15 H 0.1823 2.9716 -0.4752 0
M  V30 16 H -0.8253 1.9658 -1.5431 0
M  V30 17 H -3.3959 2.4965 1.3493 0
M  V30 18 H -3.4453 1.5798 -0.174 0
M  V30 19 H -2.3075 0.0377 1.2852 0
M  V30 20 H -0.2391 0.6187 2.6107 0
M  V30 21 H -0.5409 2.3839 2.3212 0
M  V30 22 H -1.4349 -1.009 -1.0354 0
M  V30 23 H 2.0995 0.5529 0.844 0
M  V30 24 H -0.1814 -2.9918 -1.7566 0
M  V30 25 H 3.3624 -1.4259 0.1246 0
M  V30 26 H 3.2618 -3.7996 -0.6214 0
M  V30 27 H 1.8108 -4.4411 -1.3904 0
M  V30 28 H 2.8925 -3.3646 -2.3084 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 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 12 13
M  V30 13 1 4 5
M  V30 14 1 5 7
M  V30 15 1 11 12
M  V30 16 1 1 14
M  V30 17 1 2 15
M  V30 18 1 2 16
M  V30 19 1 3 17
M  V30 20 1 3 18
M  V30 21 1 5 19
M  V30 22 1 7 20
M  V30 23 1 7 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 11 25
M  V30 28 1 13 26
M  V30 29 1 13 27
M  V30 30 1 13 28
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>
DB04889

>  <SMILES>
CC1=CC=C(C=C1)C12CC1CNC2

>  <SYNONYMS>


$$$$
DB04890
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.0547 -4.9744 -4.0101 0
M  V30 2 C 4.3074 -3.8124 -2.984 0
M  V30 3 C 3.5477 -4.2355 -1.8968 0
M  V30 4 C 4.4661 -2.4532 -3.2486 0
M  V30 5 C 2.9441 -3.2901 -1.0653 0
M  V30 6 C 3.8623 -1.5064 -2.4168 0
M  V30 7 C 3.0975 -1.9142 -1.3117 0
M  V30 8 C 2.4441 -0.8865 -0.3955 0 CFG=1
M  V30 9 O 1.031 -1.1406 -0.4475 0
M  V30 10 C 3.0249 -0.9251 1.026 0
M  V30 11 C 0.2176 -0.0313 -0.0606 0
M  V30 12 N 2.2447 -1.3739 2.0468 0
M  V30 13 C 4.3387 -0.4995 1.2405 0
M  V30 14 C -0.0315 0.8943 -1.2488 0
M  V30 15 C -1.1154 -0.5826 0.4345 0
M  V30 16 C 2.7831 -1.4063 3.2847 0
M  V30 17 C 4.8647 -0.5406 2.5292 0
M  V30 18 C -1.0342 1.986 -0.8834 0
M  V30 19 C -2.0943 0.5442 0.7545 0
M  V30 20 C 4.0744 -1.003 3.5731 0
M  V30 21 N -2.308 1.4224 -0.4079 0
M  V30 22 C -3.2621 2.5077 -0.1211 0
M  V30 23 C -4.6942 2.0104 0.1089 0
M  V30 24 C -5.667 3.1839 0.2199 0
M  V30 25 C -7.075 2.7179 0.4691 0
M  V30 26 O -7.4558 1.5841 0.6999 0
M  V30 27 O -7.9533 3.7399 0.4315 0
M  V30 28 H 3.4159 -5.294 -1.6912 0
M  V30 29 H 5.0537 -2.1256 -4.1019 0
M  V30 30 H 2.3414 -3.6231 -0.2204 0
M  V30 31 H 3.9889 -0.45 -2.6425 0
M  V30 32 H 2.6329 0.1155 -0.8011 0
M  V30 33 H 0.6916 0.5288 0.7553 0
M  V30 34 H 4.9522 -0.1491 0.4165 0
M  V30 35 H 0.9063 1.3538 -1.5799 0
M  V30 36 H -0.3961 0.3128 -2.1058 0
M  V30 37 H -0.951 -1.201 1.3254 0
M  V30 38 H -1.5464 -1.2559 -0.3185 0
M  V30 39 H 2.1253 -1.7793 4.0645 0
M  V30 40 H 5.8859 -0.2201 2.715 0
M  V30 41 H -0.5965 2.6479 -0.1243 0
M  V30 42 H -1.2101 2.5929 -1.78 0
M  V30 43 H -1.7246 1.1211 1.6122 0
M  V30 44 H -3.0356 0.075 1.0587 0
M  V30 45 H 4.456 -1.0522 4.5865 0
M  V30 46 H -3.2874 3.1888 -0.9819 0
M  V30 47 H -2.9286 3.0997 0.7412 0
M  V30 48 H -4.7528 1.4136 1.0262 0
M  V30 49 H -5.0016 1.3573 -0.7176 0
M  V30 50 H -5.3734 3.8383 1.048 0
M  V30 51 H -5.6567 3.7605 -0.7117 0
M  V30 52 H -8.8179 3.3128 0.6082 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 11 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 18 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 6 7
M  V30 28 1 17 20
M  V30 29 1 19 21
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 11 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 15 38
M  V30 41 1 16 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 47 1 20 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 27 52
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>
DB04890

>  <SMILES>
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

>  <SYNONYMS>
bepotastina; Bepotastine

$$$$
DB04891
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 2.5349 -5.472 -2.3763 0
M  V30 2 C 1.5939 -5.351 -1.3107 0 CFG=1
M  V30 3 C 2.1862 -6.0027 -0.0875 0
M  V30 4 C 1.2541 -3.8628 -1.0702 0
M  V30 5 C 1.6639 -7.1205 0.4493 0
M  V30 6 C 3.3781 -5.2838 0.5162 0 CFG=2
M  V30 7 C 2.2496 -3.1243 -0.1857 0
M  V30 8 O 3.2305 -5.256 1.939 0
M  V30 9 C 3.574 -3.8425 0.0017 0
M  V30 10 C 2.0119 -1.9457 0.4249 0
M  V30 11 C 0.7977 -1.1644 0.3096 0
M  V30 12 C 0.5107 -0.0155 0.9528 0
M  V30 13 C -0.7928 0.7344 0.7634 0 CFG=1
M  V30 14 C 1.3999 0.6945 1.9635 0
M  V30 15 C -0.5557 2.1892 0.2767 0 CFG=1
M  V30 16 C -1.9105 0.2346 -0.1583 0
M  V30 17 C 1.6009 2.1842 1.6419 0
M  V30 18 C -2.0327 2.6757 0.2009 0 CFG=2
M  V30 19 C 0.2877 2.9245 1.3397 0
M  V30 20 C 0.166 2.2512 -1.0882 0
M  V30 21 C -2.7867 1.4755 -0.4187 0
M  V30 22 C -2.3164 4.0744 -0.4147 0 CFG=2
M  V30 23 C -3.5821 4.6745 0.2497 0
M  V30 24 C -2.4676 4.0979 -1.9408 0
M  V30 25 C -3.8792 6.1107 -0.1617 0
M  V30 26 H 2.729 -6.4211 -2.4687 0
M  V30 27 H 0.6826 -5.8643 -1.6401 0
M  V30 28 H 0.2661 -3.825 -0.5941 0
M  V30 29 H 1.1931 -3.3461 -2.0357 0
M  V30 30 H 0.7996 -7.6174 0.0204 0
M  V30 31 H 2.0983 -7.5656 1.3415 0
M  V30 32 H 4.2892 -5.8536 0.3002 0
M  V30 33 H 2.4187 -4.7492 2.1184 0
M  V30 34 H 4.2236 -3.2932 0.6946 0
M  V30 35 H 4.0906 -3.861 -0.9661 0
M  V30 36 H 2.8026 -1.5309 1.0446 0
M  V30 37 H 0.058 -1.5616 -0.3803 0
M  V30 38 H -1.2453 0.7709 1.7693 0
M  V30 39 H 0.9256 0.6085 2.9502 0
M  V30 40 H 2.3852 0.2325 2.0618 0
M  V30 41 H -2.4879 -0.5721 0.3054 0
M  V30 42 H -1.5243 -0.1433 -1.1113 0
M  V30 43 H 2.2857 2.2825 0.7913 0
M  V30 44 H 2.0983 2.6706 2.4897 0
M  V30 45 H -2.3726 2.7305 1.2477 0
M  V30 46 H 0.5121 3.948 1.0169 0
M  V30 47 H -0.282 3.0127 2.274 0
M  V30 48 H 0.3603 3.2897 -1.3774 0
M  V30 49 H 1.1346 1.7423 -1.0723 0
M  V30 50 H -0.4133 1.7819 -1.8887 0
M  V30 51 H -3.7726 1.3636 0.0461 0
M  V30 52 H -2.9451 1.575 -1.4959 0
M  V30 53 H -1.4751 4.7293 -0.154 0
M  V30 54 H -4.4556 4.0496 0.0267 0
M  V30 55 H -3.4557 4.6633 1.3397 0
M  V30 56 H -1.6697 3.5595 -2.4527 0
M  V30 57 H -3.4234 3.6668 -2.257 0
M  V30 58 H -2.4341 5.1268 -2.3151 0
M  V30 59 H -4.7056 6.5079 0.437 0
M  V30 60 H -3.0075 6.7534 -0.0037 0
M  V30 61 H -4.1759 6.176 -1.2124 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 6 8
M  V30 8 1 6 9
M  V30 9 2 7 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 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 7 9
M  V30 26 1 17 19
M  V30 27 1 18 21
M  V30 28 1 1 26
M  V30 29 1 2 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 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 13 38
M  V30 41 1 14 39
M  V30 42 1 14 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 19 46
M  V30 49 1 19 47
M  V30 50 1 20 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 23 54
M  V30 57 1 23 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 24 58
M  V30 61 1 25 59
M  V30 62 1 25 60
M  V30 63 1 25 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 6 13 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04891

>  <SMILES>
CC[C@@](C)([H])[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@](O)([H])C(=C)[C@]([H])(O)C1

>  <SYNONYMS>


$$$$
DB04892
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 -2.0697 1.8307 -1.0344 0
M  V30 2 C -1.9595 1.1162 -2.0198 0
M  V30 3 O -0.8881 0.2629 -2.2693 0
M  V30 4 N -2.8386 0.9993 -3.0661 0
M  V30 5 C 0.1332 0.275 -1.3109 0
M  V30 6 C -4.0634 1.6612 -3.2571 0
M  V30 7 C 0.3437 -0.8852 -0.5718 0
M  V30 8 C 0.9681 1.3907 -1.1772 0
M  V30 9 C -4.7614 1.3871 -4.4404 0
M  V30 10 C -4.6133 2.5608 -2.3421 0
M  V30 11 C 1.3974 -0.8866 0.332 0
M  V30 12 C 2.0237 1.3631 -0.2595 0
M  V30 13 C -5.9872 2.0038 -4.7043 0
M  V30 14 C -5.8404 3.1779 -2.6065 0
M  V30 15 C 2.2369 0.2213 0.4986 0
M  V30 16 C 1.837 -1.9856 1.2591 0 CFG=1
M  V30 17 C -6.5268 2.9002 -3.7861 0
M  V30 18 N 3.2259 -0.0075 1.4367 0
M  V30 19 C 2.9582 -1.2751 2.116 0 CFG=1
M  V30 20 C 0.7694 -2.3895 2.277 0
M  V30 21 C 2.3862 -3.1887 0.4869 0
M  V30 22 C 4.0747 1.0108 1.9919 0
M  V30 23 N 2.4305 -1.3025 3.4945 0
M  V30 24 C 1.5412 -2.4584 3.5804 0
M  V30 25 C 3.4723 -1.3435 4.5071 0
M  V30 26 H -2.5385 0.3503 -3.7791 0
M  V30 27 H -0.2953 -1.7512 -0.6947 0
M  V30 28 H 0.7974 2.2805 -1.7754 0
M  V30 29 H -4.3622 0.6917 -5.1739 0
M  V30 30 H -4.1143 2.8052 -1.4093 0
M  V30 31 H 2.6618 2.2327 -0.153 0
M  V30 32 H -6.5195 1.784 -5.626 0
M  V30 33 H -6.2574 3.8766 -1.8853 0
M  V30 34 H -7.4799 3.382 -3.9875 0
M  V30 35 H 3.8719 -1.8849 2.0676 0
M  V30 36 H -0.0231 -1.6338 2.3568 0
M  V30 37 H 0.2893 -3.3445 2.039 0
M  V30 38 H 3.1947 -2.8933 -0.1917 0
M  V30 39 H 2.7836 -3.9494 1.1677 0
M  V30 40 H 1.6049 -3.66 -0.1199 0
M  V30 41 H 4.5159 1.635 1.2079 0
M  V30 42 H 4.9093 0.563 2.5406 0
M  V30 43 H 3.515 1.6541 2.6785 0
M  V30 44 H 2.1004 -3.4008 3.6405 0
M  V30 45 H 0.8708 -2.3945 4.4434 0
M  V30 46 H 4.1279 -2.2148 4.3982 0
M  V30 47 H 3.0282 -1.3769 5.5085 0
M  V30 48 H 4.09 -0.4416 4.4737 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 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 15 18
M  V30 18 1 16 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 23 25
M  V30 25 1 12 15
M  V30 26 1 14 17
M  V30 27 1 18 19
M  V30 28 1 23 24
M  V30 29 1 4 26
M  V30 30 1 7 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 14 33
M  V30 37 1 17 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 43 1 21 40
M  V30 44 1 22 41
M  V30 45 1 22 42
M  V30 46 1 22 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04892

>  <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC3=CC=CC=C3)=C1)N2C

>  <SYNONYMS>
(-)-eseroline phenylcarbamate; (-)-phenserine

$$$$
DB04896
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 1.8048 1.4122 -0.8628 0
M  V30 2 C 1.2685 0.6108 -0.0994 0
M  V30 3 N 1.5612 0.5582 1.2652 0
M  V30 4 C 0.2546 -0.3636 -0.6792 0 CFG=1
M  V30 5 C 0.8972 -0.3161 2.2313 0
M  V30 6 C 2.6072 1.446 1.7708 0
M  V30 7 C -1.2117 0.0668 -0.5517 0
M  V30 8 C 0.6988 -1.0166 -2.0156 0 CFG=1
M  V30 9 C 0.6331 -1.8429 -0.7629 0
M  V30 10 C -0.1513 0.4254 3.0482 0
M  V30 11 C 3.9792 0.7943 1.6917 0
M  V30 12 C -2.1685 -0.6966 0.1428 0
M  V30 13 C -1.6576 1.2677 -1.1355 0
M  V30 14 C -0.1911 -1.2178 -3.1995 0
M  V30 15 C -3.5014 -0.2876 0.2426 0
M  V30 16 C -2.9881 1.6826 -1.0387 0
M  V30 17 N -1.2714 -2.1688 -2.9833 0
M  V30 18 C -3.9107 0.9026 -0.3496 0
M  V30 19 H 1.6605 -0.7387 2.8939 0
M  V30 20 H 0.4189 -1.1568 1.7287 0
M  V30 21 H 2.3811 1.7222 2.8056 0
M  V30 22 H 2.6171 2.373 1.1868 0
M  V30 23 H 1.6917 -0.7401 -2.3661 0
M  V30 24 H 1.5779 -2.1574 -0.3314 0
M  V30 25 H -0.1349 -2.6018 -0.6823 0
M  V30 26 H -0.8906 0.9097 2.4037 0
M  V30 27 H 0.3032 1.2037 3.6688 0
M  V30 28 H -0.6748 -0.2693 3.7121 0
M  V30 29 H 4.2324 0.5324 0.6593 0
M  V30 30 H 4.0147 -0.1238 2.2867 0
M  V30 31 H 4.7465 1.4767 2.0699 0
M  V30 32 H -1.875 -1.6301 0.6173 0
M  V30 33 H -0.9483 1.8934 -1.6769 0
M  V30 34 H -0.5965 -0.2568 -3.5333 0
M  V30 35 H 0.422 -1.5987 -4.0242 0
M  V30 36 H -4.2175 -0.8996 0.7849 0
M  V30 37 H -3.2987 2.6164 -1.5002 0
M  V30 38 H -1.9367 -1.7548 -2.3304 0
M  V30 39 H -1.7878 -2.2782 -3.8545 0
M  V30 40 H -4.9459 1.2239 -0.2715 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 1 8 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 8 9
M  V30 19 1 16 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 6 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 10 27
M  V30 29 1 10 28
M  V30 30 1 11 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 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=(2 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04896

>  <SMILES>
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1

>  <SYNONYMS>
(+-)-Milnacipran; Midalcipran; Milnacipran; Milnacipranum

$$$$
DB04898
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 -2.3755 -3.2476 -1.0288 0
M  V30 2 C -2.3146 -2.0268 -1.187 0
M  V30 3 N -2.4758 -1.1631 -0.1209 0
M  V30 4 C -2.052 -1.3079 -2.5596 0 CFG=1
M  V30 5 C -2.7428 -1.6663 1.2075 0
M  V30 6 N -0.8632 -1.7379 -3.2842 0
M  V30 7 C -2.8495 -1.814 -3.7792 0
M  V30 8 C -2.9088 -0.5327 2.1841 0
M  V30 9 C 0.4836 -1.5655 -3.1359 0
M  V30 10 C -1.5811 -2.5153 -4.2733 0
M  V30 11 C -1.8847 -0.2036 3.0817 0
M  V30 12 C -4.0862 0.2279 2.1905 0
M  V30 13 O 1.2778 -2.0562 -3.9392 0
M  V30 14 C 0.9325 -0.7167 -1.9181 0 CFG=2
M  V30 15 C -2.0329 0.8656 3.9715 0
M  V30 16 C -4.2354 1.2968 3.0783 0
M  V30 17 N 2.0344 0.2038 -2.268 0
M  V30 18 C 1.2949 -1.6572 -0.7354 0
M  V30 19 C -3.2073 1.6268 3.9697 0
M  V30 20 C 1.6561 1.1787 -3.3101 0
M  V30 21 C 2.6004 -2.4489 -0.9507 0
M  V30 22 C 1.3607 -0.8869 0.5976 0
M  V30 23 C -3.3856 2.7788 4.9111 0
M  V30 24 C 2.6947 2.2931 -3.4371 0
M  V30 25 C 2.8979 -3.3747 0.2287 0
M  V30 26 C 1.6534 -1.8181 1.7721 0
M  V30 27 N -4.5977 3.1963 5.1543 0
M  V30 28 N -2.2934 3.3706 5.4814 0
M  V30 29 O 2.9047 2.9195 -4.4688 0
M  V30 30 O 3.2817 2.5617 -2.2313 0
M  V30 31 C 2.9345 -2.6139 1.5497 0
M  V30 32 O -4.5885 4.2824 6.047 0
M  V30 33 C 4.2647 3.602 -2.2785 0
M  V30 34 C 4.8592 3.752 -0.8918 0
M  V30 35 H -2.429 -0.1618 -0.2549 0
M  V30 36 H -2.0953 -0.214 -2.4826 0
M  V30 37 H -3.6504 -2.2808 1.1791 0
M  V30 38 H -1.9167 -2.3248 1.5004 0
M  V30 39 H -3.6874 -2.4826 -3.5592 0
M  V30 40 H -3.2051 -1.0137 -4.4386 0
M  V30 41 H -1.3014 -2.2959 -5.3062 0
M  V30 42 H -1.5329 -3.5906 -4.0808 0
M  V30 43 H -0.966 -0.7861 3.1048 0
M  V30 44 H -4.8994 -0.0105 1.5073 0
M  V30 45 H 0.0851 -0.0988 -1.5984 0
M  V30 46 H -1.2332 1.0719 4.6758 0
M  V30 47 H -5.1587 1.8722 3.0695 0
M  V30 48 H 2.3494 0.7167 -1.4444 0
M  V30 49 H 0.488 -2.3973 -0.6427 0
M  V30 50 H 0.7007 1.6591 -3.0724 0
M  V30 51 H 1.5891 0.6795 -4.2814 0
M  V30 52 H 3.4462 -1.7632 -1.0823 0
M  V30 53 H 2.5349 -3.0551 -1.8603 0
M  V30 54 H 0.4111 -0.3704 0.7775 0
M  V30 55 H 2.1392 -0.1158 0.5579 0
M  V30 56 H 3.8577 -3.8782 0.0675 0
M  V30 57 H 2.1314 -4.1578 0.2792 0
M  V30 58 H 1.7395 -1.2319 2.694 0
M  V30 59 H 0.8123 -2.5086 1.9097 0
M  V30 60 H -2.4921 4.1513 6.0967 0
M  V30 61 H -1.3398 3.1859 5.217 0
M  V30 62 H 3.0805 -3.3174 2.377 0
M  V30 63 H 3.7936 -1.9318 1.5544 0
M  V30 64 H -5.5409 4.4587 6.1583 0
M  V30 65 H 3.7918 4.5427 -2.5819 0
M  V30 66 H 5.0528 3.3367 -2.992 0
M  V30 67 H 5.6186 4.5387 -0.8756 0
M  V30 68 H 4.0799 3.9974 -0.1627 0
M  V30 69 H 5.3162 2.8122 -0.5648 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 6 9
M  V30 9 1 6 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 11 15
M  V30 15 2 12 16
M  V30 16 1 14 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 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 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 7 10
M  V30 35 1 16 19
M  V30 36 1 26 31
M  V30 37 1 3 35
M  V30 38 1 4 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 7 39
M  V30 42 1 7 40
M  V30 43 1 10 41
M  V30 44 1 10 42
M  V30 45 1 11 43
M  V30 46 1 12 44
M  V30 47 1 14 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 20 50
M  V30 53 1 20 51
M  V30 54 1 21 52
M  V30 55 1 21 53
M  V30 56 1 22 54
M  V30 57 1 22 55
M  V30 58 1 25 56
M  V30 59 1 25 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 28 60
M  V30 63 1 28 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 33 66
M  V30 69 1 34 67
M  V30 70 1 34 68
M  V30 71 1 34 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04898

>  <SMILES>
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1

>  <SYNONYMS>
ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate; Ximélagatran; Ximelagatrán; Ximelagatran; Ximelagatranum

$$$$
DB04903
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 4.196 4.0344 1.5316 0
M  V30 2 C 2.9037 3.405 2.4682 0
M  V30 3 N 1.9965 2.7017 1.7643 0
M  V30 4 C 2.8495 3.6254 3.8297 0
M  V30 5 C 0.9643 2.1789 2.4197 0
M  V30 6 C 1.7792 3.0769 4.5179 0
M  V30 7 N 0.0747 1.4875 1.7108 0
M  V30 8 C 0.8201 2.3397 3.8094 0
M  V30 9 C -0.9903 0.9119 2.3178 0
M  V30 10 C -0.2782 1.7529 4.4408 0
M  V30 11 N -1.8757 0.1969 1.4827 0
M  V30 12 C -1.1925 1.0281 3.6846 0
M  V30 13 C -3.0452 -0.4489 1.8624 0
M  V30 14 C -1.6714 0.1856 0.0255 0 CFG=2
M  V30 15 O -3.5164 -0.6533 2.9661 0
M  V30 16 C -3.7128 -0.8739 0.6277 0
M  V30 17 C -2.9306 -0.4872 -0.4567 0
M  V30 18 C -0.4232 -0.6007 -0.3985 0
M  V30 19 C -4.9241 -1.5262 0.4825 0
M  V30 20 C -3.3629 -0.742 -1.7485 0
M  V30 21 C 0.272 0.1169 -1.5356 0
M  V30 22 C -5.3591 -1.7937 -0.8157 0
M  V30 23 C -4.5849 -1.4019 -1.9223 0
M  V30 24 O -0.3534 0.5137 -2.521 0
M  V30 25 C 1.7757 0.2837 -1.4495 0
M  V30 26 C 2.5225 -1.0398 -1.6021 0
M  V30 27 C 2.3072 -1.7577 -2.9491 0
M  V30 28 C 3.0371 -3.1037 -2.9387 0
M  V30 29 C 2.7822 -0.9227 -4.1389 0
M  V30 30 H 3.6127 4.2013 4.3402 0
M  V30 31 H 1.6948 3.221 5.5921 0
M  V30 32 H -0.4313 1.8501 5.5127 0
M  V30 33 H -2.0403 0.5768 4.1869 0
M  V30 34 H -1.6709 1.2276 -0.3203 0
M  V30 35 H -0.6493 -1.6198 -0.7342 0
M  V30 36 H 0.2897 -0.7022 0.4259 0
M  V30 37 H -5.5128 -1.8105 1.3485 0
M  V30 38 H -2.7756 -0.438 -2.6113 0
M  V30 39 H -6.307 -2.3027 -0.9753 0
M  V30 40 H -4.9425 -1.612 -2.9286 0
M  V30 41 H 2.0934 1.0096 -2.2051 0
M  V30 42 H 2.0106 0.7342 -0.479 0
M  V30 43 H 3.5939 -0.8484 -1.4603 0
M  V30 44 H 2.2211 -1.7149 -0.7909 0
M  V30 45 H 1.2378 -1.9641 -3.0798 0
M  V30 46 H 2.6804 -3.7335 -2.1168 0
M  V30 47 H 4.1177 -2.9694 -2.8197 0
M  V30 48 H 2.864 -3.6476 -3.8734 0
M  V30 49 H 2.1877 -0.0109 -4.2492 0
M  V30 50 H 3.833 -0.6348 -4.0275 0
M  V30 51 H 2.684 -1.4869 -5.0727 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 11 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 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 21 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 6 8
M  V30 30 1 10 12
M  V30 31 2 16 17
M  V30 32 1 22 23
M  V30 33 1 4 30
M  V30 34 1 6 31
M  V30 35 1 10 32
M  V30 36 1 12 33
M  V30 37 1 14 34
M  V30 38 1 18 35
M  V30 39 1 18 36
M  V30 40 1 19 37
M  V30 41 1 20 38
M  V30 42 1 22 39
M  V30 43 1 23 40
M  V30 44 1 25 41
M  V30 45 1 25 42
M  V30 46 1 26 43
M  V30 47 1 26 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 52 1 29 49
M  V30 53 1 29 50
M  V30 54 1 29 51
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>
DB04903

>  <SMILES>
CC(C)CCC(=O)CC1N(C(=O)C2=CC=CC=C12)C1=NC2=C(C=CC(Cl)=N2)C=C1

>  <SYNONYMS>


$$$$
DB04905
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 1.1759 0.7838 0.4702 0
M  V30 2 C -0.0494 0.3535 0.0443 0
M  V30 3 C 2.0325 -0.184 1.079 0
M  V30 4 C -0.8092 1.3215 -0.6147 0
M  V30 5 C -0.5787 -0.9242 0.2171 0
M  V30 6 C 3.3748 0.4789 1.4507 0
M  V30 7 C -2.0842 1.0214 -1.1004 0
M  V30 8 C -1.8553 -1.2288 -0.2691 0
M  V30 9 N 4.1949 0.9359 0.3056 0
M  V30 10 C -2.6226 -0.2593 -0.93 0
M  V30 11 C 4.6447 -0.1793 -0.5411 0
M  V30 12 C 5.3134 1.7658 0.7797 0
M  V30 13 C -3.9991 -0.5921 -1.4603 0
M  V30 14 C 3.9783 -0.0887 -1.9072 0
M  V30 15 C 5.9554 2.5724 -0.3455 0
M  V30 16 C -5.0046 -0.9622 -0.3928 0
M  V30 17 C -5.5655 -2.2468 -0.3571 0
M  V30 18 C -5.4008 -0.0234 0.5712 0
M  V30 19 C -6.4987 -2.5855 0.6243 0
M  V30 20 C -6.3334 -0.3644 1.5521 0
M  V30 21 C -6.882 -1.6448 1.5783 0
M  V30 22 H 2.1928 -1.0362 0.4098 0
M  V30 23 H 1.568 -0.5421 2.0062 0
M  V30 24 H -0.4008 2.3198 -0.7528 0
M  V30 25 H -0.0302 -1.7071 0.7286 0
M  V30 26 H 3.1299 1.3509 2.0711 0
M  V30 27 H 3.9568 -0.212 2.0737 0
M  V30 28 H -2.6501 1.7972 -1.6105 0
M  V30 29 H -2.2528 -2.2307 -0.1206 0
M  V30 30 H 5.7319 -0.1762 -0.685 0
M  V30 31 H 4.4247 -1.1549 -0.091 0
M  V30 32 H 4.9468 2.4948 1.5135 0
M  V30 33 H 6.0701 1.156 1.2888 0
M  V30 34 H -3.8944 -1.4079 -2.1874 0
M  V30 35 H -4.4052 0.254 -2.0301 0
M  V30 36 H 4.3143 -0.9136 -2.5437 0
M  V30 37 H 4.2342 0.8491 -2.4115 0
M  V30 38 H 2.8882 -0.1488 -1.8298 0
M  V30 39 H 6.7193 3.241 0.0649 0
M  V30 40 H 5.2109 3.1906 -0.8585 0
M  V30 41 H 6.4417 1.9335 -1.0883 0
M  V30 42 H -5.2787 -2.9936 -1.0938 0
M  V30 43 H -4.978 0.9789 0.5659 0
M  V30 44 H -6.9271 -3.5841 0.6444 0
M  V30 45 H -6.6295 0.3697 2.2966 0
M  V30 46 H -7.6076 -1.9095 2.3427 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 2 7 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 12 15
M  V30 15 1 13 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 8 10
M  V30 22 1 20 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 6 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 8 29
M  V30 31 1 11 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 14 38
M  V30 40 1 15 39
M  V30 41 1 15 40
M  V30 42 1 15 41
M  V30 43 1 17 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04905

>  <SMILES>
CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1

>  <SYNONYMS>
N,N-diethyl-2-((4-phenylmethyl)phenoxy)ethanamine; Tesmilifene

$$$$
DB04908
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 2.3338 -4.6718 -4.1071 0
M  V30 2 C 1.1812 -4.5154 -4.8178 0
M  V30 3 F 0.4831 -5.6734 -4.6563 0
M  V30 4 F 1.5579 -4.4875 -6.1276 0
M  V30 5 C 0.3892 -3.3031 -4.4023 0
M  V30 6 C 0.3735 -2.8962 -3.0546 0
M  V30 7 C -0.3742 -2.5916 -5.333 0
M  V30 8 C -0.3673 -1.7882 -2.6125 0
M  V30 9 C -1.1258 -1.496 -4.9215 0
M  V30 10 N -0.3562 -1.4224 -1.271 0
M  V30 11 C -1.1213 -1.1056 -3.5779 0
M  V30 12 C 0.9531 -1.2252 -0.617 0
M  V30 13 C -1.439 -0.594 -0.7167 0
M  V30 14 C 0.8277 -1.303 0.922 0
M  V30 15 C -1.4929 -0.7045 0.8249 0
M  V30 16 N -0.1984 -0.3855 1.4685 0
M  V30 17 C -0.2726 -0.5149 2.9384 0
M  V30 18 C -0.9462 0.6832 3.6394 0
M  V30 19 N -0.1217 1.8673 3.646 0
M  V30 20 C 0.9129 2.1116 4.5702 0
M  V30 21 C -0.1295 2.8983 2.697 0
M  V30 22 O 1.244 1.4197 5.5187 0
M  V30 23 N 1.5148 3.3196 4.1872 0
M  V30 24 C 0.8827 3.7948 3.0439 0
M  V30 25 C -0.9262 3.1111 1.5939 0
M  V30 26 C 1.1486 4.9324 2.3169 0
M  V30 27 C -0.6766 4.2613 0.8353 0
M  V30 28 C 0.349 5.1623 1.1933 0
M  V30 29 H 0.9343 -3.4854 -2.3305 0
M  V30 30 H -0.3884 -2.8901 -6.3798 0
M  V30 31 H -1.718 -0.939 -5.6434 0
M  V30 32 H -1.7103 -0.2345 -3.3051 0
M  V30 33 H 1.3499 -0.2429 -0.9046 0
M  V30 34 H 1.6889 -1.9747 -0.927 0
M  V30 35 H -2.4116 -0.9204 -1.1051 0
M  V30 36 H -1.2893 0.4545 -1.004 0
M  V30 37 H 1.8064 -1.0535 1.3497 0
M  V30 38 H 0.5987 -2.3384 1.2087 0
M  V30 39 H -1.8082 -1.7219 1.0941 0
M  V30 40 H -2.2712 -0.0209 1.1806 0
M  V30 41 H 0.742 -0.6062 3.3483 0
M  V30 42 H -0.8003 -1.4379 3.2113 0
M  V30 43 H -1.9299 0.9144 3.2192 0
M  V30 44 H -1.1103 0.4015 4.687 0
M  V30 45 H 2.2918 3.735 4.6726 0
M  V30 46 H -1.7112 2.4219 1.3131 0
M  V30 47 H 1.9383 5.6192 2.5949 0
M  V30 48 H -1.2811 4.4645 -0.0462 0
M  V30 49 H 0.5194 6.0469 0.5831 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 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 16 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 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 1 15 16
M  V30 30 1 23 24
M  V30 31 1 27 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 9 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 13 36
M  V30 40 1 14 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 18 44
M  V30 48 1 23 45
M  V30 49 1 25 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 28 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04908

>  <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1

>  <SYNONYMS>
Flibanserin

$$$$
DB04909
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 -1.0925 -2.3424 -2.8895 0
M  V30 2 C -2.0372 -1.4377 -2.4895 0
M  V30 3 C -0.8874 -2.4927 -4.2882 0
M  V30 4 C -2.1863 -1.3228 -1.1099 0
M  V30 5 C -2.8304 -0.6555 -3.3233 0
M  V30 6 C -3.1121 -0.4356 -0.5458 0
M  V30 7 C -3.7803 0.2494 -2.7947 0
M  V30 8 N -3.278 -0.3138 0.8337 0
M  V30 9 C -3.9209 0.3577 -1.3887 0
M  V30 10 C -4.6092 1.0638 -3.6101 0
M  V30 11 C -2.4928 -0.9432 1.8702 0
M  V30 12 N -4.8112 1.2079 -0.8241 0
M  V30 13 C -5.5205 1.9308 -3.0035 0
M  V30 14 C -4.5421 1.0269 -5.1134 0
M  V30 15 C -1.1771 -0.1937 2.0843 0
M  V30 16 C -5.5821 1.9652 -1.6268 0
M  V30 17 C -0.3603 -0.8215 3.2156 0
M  V30 18 C 0.922 -0.0495 3.54 0
M  V30 19 C 1.9633 -0.1001 2.4171 0
M  V30 20 C 3.2617 0.6064 2.8382 0
M  V30 21 N 4.3041 0.5046 1.7959 0
M  V30 22 C 5.6468 0.6882 2.3806 0
M  V30 23 C 4.0646 1.4918 0.7242 0
M  V30 24 C 6.1362 -0.5688 3.0945 0
M  V30 25 C 4.7564 1.0992 -0.5779 0
M  V30 26 H -1.7929 -2.8601 -4.7823 0
M  V30 27 H -0.1025 -3.2414 -4.4324 0
M  V30 28 H -0.5418 -1.5568 -4.7394 0
M  V30 29 H -1.5612 -1.9434 -0.4756 0
M  V30 30 H -2.7252 -0.7364 -4.399 0
M  V30 31 H -3.9756 0.384 1.0937 0
M  V30 32 H -2.3212 -2.0035 1.6538 0
M  V30 33 H -3.0748 -0.912 2.7991 0
M  V30 34 H -6.1737 2.5706 -3.5875 0
M  V30 35 H -4.7858 0.025 -5.4811 0
M  V30 36 H -5.2562 1.7236 -5.5658 0
M  V30 37 H -3.5433 1.3141 -5.4572 0
M  V30 38 H -1.388 0.857 2.3197 0
M  V30 39 H -0.5963 -0.1974 1.156 0
M  V30 40 H -6.2761 2.6244 -1.1134 0
M  V30 41 H -0.1117 -1.8592 2.9626 0
M  V30 42 H -0.976 -0.8563 4.1231 0
M  V30 43 H 1.3571 -0.4802 4.4504 0
M  V30 44 H 0.6757 0.994 3.7709 0
M  V30 45 H 2.1805 -1.1466 2.1696 0
M  V30 46 H 1.5501 0.3657 1.518 0
M  V30 47 H 3.0657 1.6562 3.0937 0
M  V30 48 H 3.5971 0.1243 3.7632 0
M  V30 49 H 6.3837 0.8993 1.5982 0
M  V30 50 H 5.6674 1.5465 3.0641 0
M  V30 51 H 2.9965 1.5626 0.4922 0
M  V30 52 H 4.379 2.4966 1.0341 0
M  V30 53 H 7.1705 -0.4283 3.4261 0
M  V30 54 H 6.1159 -1.4337 2.4229 0
M  V30 55 H 5.5389 -0.8062 3.9791 0
M  V30 56 H 4.4769 1.7994 -1.3723 0
M  V30 57 H 4.453 0.096 -0.8958 0
M  V30 58 H 5.8463 1.1186 -0.4937 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 10 14
M  V30 14 1 11 15
M  V30 15 1 12 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 1 22 24
M  V30 24 1 23 25
M  V30 25 1 7 9
M  V30 26 2 13 16
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 8 31
M  V30 33 1 11 32
M  V30 34 1 11 33
M  V30 35 1 13 34
M  V30 36 1 14 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 17 41
M  V30 43 1 17 42
M  V30 44 1 18 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 19 46
M  V30 48 1 20 47
M  V30 49 1 20 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 24 55
M  V30 57 1 25 56
M  V30 58 1 25 57
M  V30 59 1 25 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04909

>  <SMILES>
CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12

>  <SYNONYMS>
Sitamaquine

$$$$
DB04910
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 -3.4529 -1.4114 1.8822 0
M  V30 2 C -3.049 -2.4822 2.3205 0
M  V30 3 O -3.8026 -3.3621 3.0291 0
M  V30 4 N -1.7892 -2.9808 2.1804 0
M  V30 5 C -5.1516 -2.9418 3.2393 0
M  V30 6 C -0.7926 -2.3257 1.5131 0
M  V30 7 N 0.4281 -2.7828 1.3636 0
M  V30 8 N -0.9434 -1.1015 0.9123 0
M  V30 9 C 1.0912 -1.82 0.6402 0
M  V30 10 C 0.2525 -0.7517 0.3429 0
M  V30 11 C 2.4189 -1.7876 0.1967 0
M  V30 12 C 0.6592 0.3734 -0.3842 0
M  V30 13 C 2.8514 -0.6719 -0.5337 0
M  V30 14 C 1.9898 0.3939 -0.8224 0
M  V30 15 O 2.5718 1.4032 -1.5444 0
M  V30 16 C 1.7528 2.5245 -1.876 0
M  V30 17 C 2.6071 3.5071 -2.6714 0
M  V30 18 C 1.8215 4.7422 -3.0741 0
M  V30 19 H -1.5676 -3.8778 2.585 0
M  V30 20 H -5.1779 -2.0107 3.8141 0
M  V30 21 H -5.6697 -2.8229 2.2826 0
M  V30 22 H -5.6624 -3.7184 3.8152 0
M  V30 23 H -1.805 -0.5708 0.9076 0
M  V30 24 H 3.091 -2.6091 0.4166 0
M  V30 25 H -0.0401 1.1745 -0.5845 0
M  V30 26 H 3.881 -0.6358 -0.8834 0
M  V30 27 H 1.3931 3.0113 -0.9614 0
M  V30 28 H 0.9026 2.2013 -2.4888 0
M  V30 29 H 3.481 3.7993 -2.0767 0
M  V30 30 H 3.0031 3.01 -3.5651 0
M  V30 31 H 2.4578 5.4281 -3.642 0
M  V30 32 H 0.9651 4.4752 -3.7014 0
M  V30 33 H 1.4494 5.275 -2.1931 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 6 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 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 9 10
M  V30 19 1 13 14
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 8 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 16 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04910

>  <SMILES>
CCCOC1=CC2=C(C=C1)N=C(NC(=O)OC)N2

>  <SYNONYMS>
5-Propoxy-2-benzimidazolecarbamic acid methyl ester; Methyl 5-n-propoxy-2-benzimidazole carbamate; Methyl 5-propoxy-2-benzimidazolecarbamate; Oxibendazole; Oxibendazolo; Oxibendazolum

$$$$
DB04915
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 0.8789 1.1187 1.9184 0
M  V30 2 C 1.5301 1.7505 0.8939 0
M  V30 3 C 0.2528 -0.1348 1.5936 0
M  V30 4 C 1.2752 1.4769 -0.4543 0
M  V30 5 C 2.4464 2.7385 1.2571 0
M  V30 6 C -0.2281 -0.2852 0.1705 0
M  V30 7 C 0.272 0.4814 -0.8103 0
M  V30 8 C 1.9617 2.1907 -1.4426 0
M  V30 9 C 3.1242 3.4359 0.2628 0
M  V30 10 C -1.2342 -1.3271 -0.1181 0
M  V30 11 C 2.8917 3.1679 -1.0814 0
M  V30 12 O 4.0338 4.4049 0.5685 0
M  V30 13 C -2.3614 -1.0372 -0.9029 0
M  V30 14 C -1.0967 -2.6226 0.4039 0
M  V30 15 C -3.3207 -2.0184 -1.1645 0
M  V30 16 C -2.0555 -3.6068 0.1417 0
M  V30 17 C -3.1603 -3.2943 -0.6417 0
M  V30 18 O -4.119 -4.2214 -0.9222 0
M  V30 19 H 0.9661 -0.9309 1.8384 0
M  V30 20 H -0.595 -0.2304 2.2819 0
M  V30 21 H 2.6153 2.9448 2.3085 0
M  V30 22 H -0.0213 0.3813 -1.8492 0
M  V30 23 H 1.7786 1.9972 -2.4963 0
M  V30 24 H 3.4271 3.7233 -1.8464 0
M  V30 25 H 4.0801 4.4911 1.5352 0
M  V30 26 H -2.5122 -0.0388 -1.3078 0
M  V30 27 H -0.232 -2.8887 1.0071 0
M  V30 28 H -4.1909 -1.7842 -1.7712 0
M  V30 29 H -1.9201 -4.6021 0.5527 0
M  V30 30 H -3.8749 -5.06 -0.4977 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 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 2 6 7
M  V30 19 1 9 11
M  V30 20 1 16 17
M  V30 21 1 3 19
M  V30 22 1 3 20
M  V30 23 1 5 21
M  V30 24 1 7 22
M  V30 25 1 8 23
M  V30 26 1 11 24
M  V30 27 1 12 25
M  V30 28 1 13 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04915

>  <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2

>  <SYNONYMS>
3-(4-hydroxyphenyl)-2H-chromen-7-ol; Dehydroequol; Haginin E; Phenoxodiol

$$$$
DB04917
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 -1.6089 5.882 1.3674 0
M  V30 2 C -1.5704 4.1459 1.4674 0
M  V30 3 C -0.885 3.4 0.4934 0
M  V30 4 C -2.2356 3.5067 2.5357 0
M  V30 5 O -0.2812 4.0533 -0.5521 0
M  V30 6 C -0.8789 2.0018 0.5771 0
M  V30 7 N -2.862 4.2221 3.5517 0
M  V30 8 C -2.1847 2.1116 2.619 0
M  V30 9 C 1.1137 4.232 -0.3091 0
M  V30 10 C -0.2191 1.1687 -0.4569 0
M  V30 11 C -1.5261 1.3608 1.6427 0
M  V30 12 O -0.4369 1.3435 -1.6475 0
M  V30 13 N 0.6343 0.1989 0.0327 0
M  V30 14 C 1.3178 -0.7161 -0.8661 0 CFG=2
M  V30 15 C 0.4319 -1.8389 -1.3287 0 CFG=2
M  V30 16 C 2.506 -1.4891 -0.1464 0
M  V30 17 C 1.344 -2.7951 -2.1196 0
M  V30 18 C -0.9739 -2.1649 -1.7319 0
M  V30 19 C 2.2742 -3.0731 0.0346 0
M  V30 20 N 1.5942 -3.8024 -1.1046 0 CFG=1
M  V30 21 C -1.0388 -3.7341 -1.5211 0
M  V30 22 C 0.2322 -4.3795 -0.769 0
M  V30 23 H -3.4524 3.7603 4.2293 0
M  V30 24 H -2.9591 5.2263 3.4373 0
M  V30 25 H -2.6759 1.596 3.4412 0
M  V30 26 H 1.2941 4.7449 0.6421 0
M  V30 27 H 1.5155 4.8573 -1.112 0
M  V30 28 H 1.6459 3.2757 -0.3276 0
M  V30 29 H -1.5459 0.2752 1.7059 0
M  V30 30 H 0.7892 0.1226 1.0293 0
M  V30 31 H 1.7063 -0.1306 -1.7079 0
M  V30 32 H 0.2221 -2.1551 -0.2873 0
M  V30 33 H 2.7305 -1.0492 0.8323 0
M  V30 34 H 3.4089 -1.3578 -0.7579 0
M  V30 35 H 2.2728 -2.3427 -2.4905 0
M  V30 36 H 0.888 -3.22 -3.0234 0
M  V30 37 H -1.1906 -1.8996 -2.7715 0
M  V30 38 H -1.713 -1.6672 -1.0939 0
M  V30 39 H 3.2612 -3.5322 0.1678 0
M  V30 40 H 1.7407 -3.2356 0.9795 0
M  V30 41 H -1.1291 -4.2081 -2.5072 0
M  V30 42 H -1.9498 -3.9922 -0.9687 0
M  V30 43 H 0.2587 -5.4438 -1.0322 0
M  V30 44 H 0.0476 -4.3442 0.3118 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 6 10
M  V30 10 2 6 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 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 1 18 21
M  V30 21 1 20 22
M  V30 22 1 8 11
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 1 7 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 9 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 16 33
M  V30 36 1 16 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 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 14 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04917

>  <SMILES>
COC1=C(C=CC(N)=C1Cl)C(=O)NC1CCN2CCCC1C2

>  <SYNONYMS>


$$$$
DB04920
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1767 0.4028 -0.564 0
M  V30 2 C 1.7649 1.3926 0.8029 0
M  V30 3 C 2.7922 1.9431 1.592 0
M  V30 4 C 0.4138 1.6505 1.1276 0
M  V30 5 Cl 4.4703 1.6685 1.2628 0
M  V30 6 C 2.4881 2.7475 2.6931 0
M  V30 7 C 0.1376 2.4716 2.2444 0
M  V30 8 C -0.7709 1.0884 0.3217 0 CFG=1
M  V30 9 C 1.1625 3.0126 3.018 0
M  V30 10 C -1.6625 0.2012 1.2002 0
M  V30 11 C -1.5461 2.2174 -0.3569 0
M  V30 12 C -2.9755 0.4782 1.3767 0
M  V30 13 C -1.0228 -0.9494 1.8831 0
M  V30 14 C -2.8598 2.424 -0.1175 0
M  V30 15 C -0.7883 3.1007 -1.2673 0
M  V30 16 N -3.5353 1.5784 0.7468 0
M  V30 17 C -3.9246 -0.3583 2.1985 0
M  V30 18 O -1.2836 -1.3203 3.0167 0
M  V30 19 O -0.1023 -1.5046 1.0656 0
M  V30 20 C -3.6904 3.5076 -0.7576 0
M  V30 21 O -0.7738 4.3191 -1.1945 0
M  V30 22 O -0.1305 2.3418 -2.1763 0
M  V30 23 C 0.5727 -2.6208 1.6408 0
M  V30 24 C 0.6634 3.0939 -3.0938 0
M  V30 25 O 1.6668 -3.0192 0.8091 0
M  V30 26 C 1.3032 -3.7248 -0.2952 0
M  V30 27 O 0.1652 -4.0812 -0.5637 0
M  V30 28 C 2.5299 -4.0074 -1.1306 0
M  V30 29 C 2.1806 -4.7219 -2.4333 0
M  V30 30 C 3.4196 -4.9897 -3.2714 0
M  V30 31 H 3.2829 3.1735 3.3009 0
M  V30 32 H -0.8932 2.6992 2.5188 0
M  V30 33 H -0.4224 0.4397 -0.489 0
M  V30 34 H 0.9248 3.6424 3.8725 0
M  V30 35 H -4.5245 1.7586 0.9031 0
M  V30 36 H -3.6446 -1.4152 2.22 0
M  V30 37 H -4.9356 -0.3229 1.7765 0
M  V30 38 H -3.9726 0.0219 3.2237 0
M  V30 39 H -4.6674 3.1106 -1.056 0
M  V30 40 H -3.2382 3.9217 -1.6624 0
M  V30 41 H -3.8564 4.3227 -0.0459 0
M  V30 42 H 1.0097 -2.3351 2.6045 0
M  V30 43 H -0.1195 -3.4563 1.8051 0
M  V30 44 H 1.1572 2.3907 -3.7698 0
M  V30 45 H 0.0324 3.7622 -3.688 0
M  V30 46 H 1.4334 3.6595 -2.5598 0
M  V30 47 H 3.212 -4.6262 -0.5372 0
M  V30 48 H 3.0181 -3.0523 -1.3552 0
M  V30 49 H 1.6784 -5.6722 -2.2158 0
M  V30 50 H 1.4741 -4.1167 -3.014 0
M  V30 51 H 3.1463 -5.5024 -4.1988 0
M  V30 52 H 3.9237 -4.0548 -3.536 0
M  V30 53 H 4.1301 -5.6223 -2.73 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 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 7 9
M  V30 31 1 14 16
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 9 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 20 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 23 42
M  V30 44 1 23 43
M  V30 45 1 24 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 50 1 29 49
M  V30 51 1 29 50
M  V30 52 1 30 51
M  V30 53 1 30 52
M  V30 54 1 30 53
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>
DB04920

>  <SMILES>
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

>  <SYNONYMS>
Clevidipine; Clevidipine butyrate; Clevidipino

$$$$
DB04924
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 -3.6913 -1.8836 -2.1192 0
M  V30 2 C -3.1501 -1.134 -1.3141 0
M  V30 3 N -1.7896 -1.1 -1.1146 0
M  V30 4 C -3.9647 -0.1738 -0.5186 0
M  V30 5 C -0.9156 -1.9983 -1.831 0
M  V30 6 C -5.1888 0.2531 -1.0506 0
M  V30 7 C -3.5566 0.2843 0.7374 0
M  V30 8 C 0.5107 -1.8124 -1.3903 0
M  V30 9 C -5.9937 1.1542 -0.3449 0
M  V30 10 C -4.3553 1.1863 1.4473 0
M  V30 11 C 0.9987 -2.4837 -0.2631 0
M  V30 12 C 1.3571 -0.9236 -2.0662 0
M  V30 13 O -7.1996 1.6326 -0.796 0
M  V30 14 C -5.5702 1.6305 0.9134 0
M  V30 15 C 2.3123 -2.2791 0.1648 0
M  V30 16 C 2.6736 -0.7221 -1.6351 0
M  V30 17 C -7.7062 1.099 -2.0117 0
M  V30 18 O -6.414 2.5151 1.5381 0
M  V30 19 C 3.1568 -1.4 -0.5165 0
M  V30 20 C -6.031 3.007 2.8141 0
M  V30 21 O 4.4136 -1.2962 0.0098 0
M  V30 22 C 5.3227 -0.4018 -0.634 0
M  V30 23 C 6.681 -0.4329 0.0952 0
M  V30 24 N 6.6677 0.0607 1.4892 0
M  V30 25 C 6.3537 1.4865 1.5717 0
M  V30 26 C 7.9581 -0.2055 2.1285 0
M  V30 27 H -1.3664 -0.3971 -0.5254 0
M  V30 28 H -1.245 -3.0297 -1.657 0
M  V30 29 H -1.0218 -1.8061 -2.9053 0
M  V30 30 H -5.486 -0.13 -2.0222 0
M  V30 31 H -2.6359 -0.0669 1.1944 0
M  V30 32 H -4.0049 1.5174 2.4196 0
M  V30 33 H 0.3599 -3.1696 0.2893 0
M  V30 34 H 0.9955 -0.3799 -2.937 0
M  V30 35 H 2.6831 -2.8078 1.04 0
M  V30 36 H 3.2918 -0.0286 -2.1949 0
M  V30 37 H -7.0602 1.3613 -2.8558 0
M  V30 38 H -8.6867 1.5507 -2.1918 0
M  V30 39 H -7.8478 0.0154 -1.9411 0
M  V30 40 H -5.9557 2.1947 3.5445 0
M  V30 41 H -6.8133 3.6908 3.1578 0
M  V30 42 H -5.0966 3.5747 2.7546 0
M  V30 43 H 4.9182 0.6159 -0.6549 0
M  V30 44 H 5.4893 -0.738 -1.6651 0
M  V30 45 H 7.009 -1.4806 0.1081 0
M  V30 46 H 7.4133 0.1314 -0.4964 0
M  V30 47 H 5.3365 1.6901 1.2236 0
M  V30 48 H 7.052 2.0976 0.9885 0
M  V30 49 H 6.3877 1.8289 2.6126 0
M  V30 50 H 8.7825 0.3138 1.6265 0
M  V30 51 H 8.175 -1.2796 2.1291 0
M  V30 52 H 7.9407 0.1078 3.1786 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 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 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 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 24 26
M  V30 26 1 10 14
M  V30 27 1 16 19
M  V30 28 1 3 27
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 6 30
M  V30 32 1 7 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 17 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 47 1 23 46
M  V30 48 1 25 47
M  V30 49 1 25 48
M  V30 50 1 25 49
M  V30 51 1 26 50
M  V30 52 1 26 51
M  V30 53 1 26 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04924

>  <SMILES>
COC1=CC=C(C=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

>  <SYNONYMS>
Itopride; N-(p-(2-(Dimethylamino)ethoxy)benzyl)veratramide

$$$$
DB04926
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 N 0.6998 -0.3887 -2.1006 0
M  V30 2 C -0.4625 0.2077 -1.4394 0
M  V30 3 C -0.0469 1.4346 -0.5997 0
M  V30 4 C -1.18 -0.8293 -0.549 0
M  V30 5 C -1.4235 0.6637 -2.556 0
M  V30 6 C 0.7306 1.1413 0.7065 0
M  V30 7 C -0.4556 -1.2291 0.7595 0
M  V30 8 C 0.0313 0.0269 1.5248 0
M  V30 9 C 2.2142 0.8281 0.4417 0
M  V30 10 C 0.7202 2.4336 1.5638 0
M  V30 11 C -1.4805 -1.9639 1.6621 0
M  V30 12 C 0.6797 -2.238 0.5103 0
M  V30 13 H 0.4076 -1.1684 -2.6884 0
M  V30 14 H 1.1379 0.2908 -2.721 0
M  V30 15 H -0.9668 1.9751 -0.3305 0
M  V30 16 H 0.5273 2.1373 -1.2202 0
M  V30 17 H -2.1591 -0.4072 -0.2772 0
M  V30 18 H -1.409 -1.7317 -1.1337 0
M  V30 19 H -1.7449 -0.1802 -3.178 0
M  V30 20 H -0.952 1.404 -3.2134 0
M  V30 21 H -2.326 1.1247 -2.138 0
M  V30 22 H 0.6742 -0.276 2.3626 0
M  V30 23 H -0.8542 0.4806 1.9944 0
M  V30 24 H 2.3734 -0.0381 -0.1962 0
M  V30 25 H 2.7088 1.6744 -0.0498 0
M  V30 26 H 2.7476 0.6396 1.3807 0
M  V30 27 H 1.2001 3.2646 1.034 0
M  V30 28 H -0.302 2.7457 1.8071 0
M  V30 29 H 1.2541 2.2851 2.5095 0
M  V30 30 H -2.3387 -1.3242 1.8981 0
M  V30 31 H -1.8671 -2.8643 1.171 0
M  V30 32 H -1.0246 -2.2684 2.6113 0
M  V30 33 H 1.4569 -1.8694 -0.1552 0
M  V30 34 H 0.2904 -3.158 0.0581 0
M  V30 35 H 1.1671 -2.5184 1.4514 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 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 7 8
M  V30 13 1 1 13
M  V30 14 1 1 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 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 10 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 12 33
M  V30 34 1 12 34
M  V30 35 1 12 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04926

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

>  <SYNONYMS>


$$$$
DB04930
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 Cl 0.4858 7.6328 2.5935 0
M  V30 2 C -0.923 6.7675 2.0991 0
M  V30 3 Cl -2.4568 7.5156 2.3706 0
M  V30 4 C -0.8532 5.5564 1.5253 0
M  V30 5 C 0.3622 4.7853 1.2183 0 CFG=1
M  V30 6 C 1.0401 3.9458 2.289 0
M  V30 7 C 0.2801 3.2725 1.1504 0 CFG=2
M  V30 8 C 2.5508 3.945 2.3086 0
M  V30 9 C 0.437 3.8142 3.6697 0
M  V30 10 C 0.9546 2.5469 0.0415 0
M  V30 11 O 1.9866 2.9305 -0.4889 0
M  V30 12 O 0.2711 1.4208 -0.2848 0
M  V30 13 C 0.8777 0.6705 -1.3382 0
M  V30 14 C 0.0169 -0.5382 -1.5974 0
M  V30 15 C 0.1476 -1.6842 -0.7996 0
M  V30 16 C -0.9549 -0.5213 -2.6083 0
M  V30 17 C -0.6554 -2.8018 -1.0333 0
M  V30 18 C -1.7722 -1.6328 -2.8254 0
M  V30 19 O -0.4887 -3.8766 -0.1894 0
M  V30 20 C -1.6279 -2.7724 -2.0347 0
M  V30 21 C -0.4319 -5.1271 -0.7618 0
M  V30 22 C -1.1746 -6.1377 -0.1503 0
M  V30 23 C 0.3823 -5.4187 -1.8593 0
M  V30 24 C -1.1344 -7.4358 -0.66 0
M  V30 25 C 0.4206 -6.718 -2.3673 0
M  V30 26 C -0.3399 -7.7243 -1.7702 0
M  V30 27 H -1.7915 5.0866 1.2346 0
M  V30 28 H 1.0009 5.2694 0.481 0
M  V30 29 H -0.6626 2.8098 1.4343 0
M  V30 30 H 2.987 4.2945 1.3681 0
M  V30 31 H 2.9264 2.9367 2.5108 0
M  V30 32 H 2.9205 4.6108 3.0964 0
M  V30 33 H 0.8217 2.9153 4.1635 0
M  V30 34 H 0.6995 4.6809 4.2854 0
M  V30 35 H -0.6548 3.7334 3.6471 0
M  V30 36 H 1.8865 0.3517 -1.0473 0
M  V30 37 H 0.9523 1.2824 -2.2458 0
M  V30 38 H 0.8764 -1.7118 0.0071 0
M  V30 39 H -1.0884 0.3634 -3.2275 0
M  V30 40 H -2.5289 -1.6072 -3.6055 0
M  V30 41 H -2.2809 -3.6254 -2.1975 0
M  V30 42 H -1.7865 -5.9124 0.7187 0
M  V30 43 H 0.9912 -4.6449 -2.3179 0
M  V30 44 H -1.7183 -8.2224 -0.1893 0
M  V30 45 H 1.0487 -6.9469 -3.2244 0
M  V30 46 H -0.3069 -8.7365 -2.1657 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 4 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 2 10 11
M  V30 11 1 10 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 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 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 6 7
M  V30 27 1 18 20
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 8 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 13 36
M  V30 39 1 13 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 18 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 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04930

>  <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

>  <SYNONYMS>
(3-Phenoxyphenyl)methyl (±)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate; 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester; Permethrin

$$$$
DB04936
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1555 0.8557 -3.1147 0
M  V30 2 C 0.6848 0.7761 -1.9989 0
M  V30 3 C -0.1549 0.927 -0.7287 0 CFG=1
M  V30 4 C 2.1856 0.5659 -1.8481 0
M  V30 5 O -1.5257 1.1272 -1.0883 0
M  V30 6 C -0.0101 -0.3117 0.1703 0 CFG=1
M  V30 7 O 2.865 0.8298 -3.0686 0
M  V30 8 O 1.2302 -0.1929 0.8874 0
M  V30 9 C -1.1648 -0.4722 1.1768 0 CFG=2
M  V30 10 O -1.1892 0.6772 2.0464 0
M  V30 11 C -0.9895 -1.7134 2.0598 0
M  V30 12 O -2.0948 -1.8102 2.9597 0
M  V30 13 H 0.1883 1.8349 -0.2199 0
M  V30 14 H 2.5785 1.2489 -1.091 0
M  V30 15 H 2.3804 -0.4702 -1.5613 0
M  V30 16 H -1.5317 1.3684 -2.0401 0
M  V30 17 H 0.0527 -1.2168 -0.4453 0
M  V30 18 H 2.2561 0.572 -3.7888 0
M  V30 19 H 1.0302 0.3233 1.6974 0
M  V30 20 H -2.1387 -0.533 0.6774 0
M  V30 21 H -1.7233 1.3499 1.578 0
M  V30 22 H -0.9562 -2.6267 1.4589 0
M  V30 23 H -0.0827 -1.6543 2.6701 0
M  V30 24 H -2.1566 -0.9342 3.3879 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 6 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 3 13
M  V30 13 1 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 11 22
M  V30 22 1 11 23
M  V30 23 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04936

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

>  <SYNONYMS>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one; D-lyxo-hex-2-ulose; D-lyxo-hexulose; D-tag; D-tagatose; keto-D-tagatose

$$$$
DB04938
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 -2.4007 1.2798 -3.8432 0
M  V30 2 C -1.6823 2.7814 -3.2094 0
M  V30 3 C -1.6229 2.8034 -1.6781 0
M  V30 4 C -0.7256 1.7436 -1.0411 0
M  V30 5 C 0.6913 1.8427 -1.4742 0
M  V30 6 C -1.1318 0.8146 -0.131 0
M  V30 7 C 1.4905 2.9085 -1.0399 0
M  V30 8 C 1.2413 0.883 -2.3343 0
M  V30 9 C -0.1659 -0.1394 0.4782 0
M  V30 10 C -2.5561 0.7695 0.2843 0
M  V30 11 C 2.8192 3.0095 -1.4565 0
M  V30 12 C 2.5698 0.9859 -2.7499 0
M  V30 13 C 0.7499 0.2851 1.4468 0
M  V30 14 C -0.1839 -1.4892 0.1069 0
M  V30 15 C -2.9611 1.4132 1.461 0
M  V30 16 C -3.5041 0.0772 -0.4797 0
M  V30 17 C 3.3577 2.0488 -2.3112 0
M  V30 18 C 1.6428 -0.6252 2.0176 0
M  V30 19 C 0.711 -2.3995 0.6818 0
M  V30 20 C -4.2983 1.374 1.8606 0
M  V30 21 C -4.841 0.041 -0.0793 0
M  V30 22 C 1.6311 -1.9692 1.6378 0
M  V30 23 C -5.2374 0.6899 1.0895 0
M  V30 24 O 2.5587 -2.749 2.2718 0
M  V30 25 C 2.6161 -4.1287 1.895 0
M  V30 26 C 3.7362 -4.8028 2.6864 0
M  V30 27 O 3.322 -5.039 4.0309 0
M  V30 28 H -2.3069 3.6076 -3.564 0
M  V30 29 H -0.6939 2.8987 -3.663 0
M  V30 30 H -1.2602 3.7924 -1.3668 0
M  V30 31 H -2.6488 2.7545 -1.2983 0
M  V30 32 H 1.0871 3.6588 -0.3644 0
M  V30 33 H 0.6361 0.0495 -2.6838 0
M  V30 34 H 3.4358 3.8347 -1.1097 0
M  V30 35 H 2.9891 0.2339 -3.4129 0
M  V30 36 H 0.7771 1.3253 1.7598 0
M  V30 37 H -0.8956 -1.8414 -0.6357 0
M  V30 38 H -2.2356 1.9447 2.0719 0
M  V30 39 H -3.2058 -0.4353 -1.3908 0
M  V30 40 H 4.3933 2.1255 -2.6319 0
M  V30 41 H 2.3534 -0.2837 2.7658 0
M  V30 42 H 0.6571 -3.4343 0.3626 0
M  V30 43 H -4.606 1.874 2.7753 0
M  V30 44 H -5.5715 -0.4952 -0.6793 0
M  V30 45 H -6.278 0.6584 1.4019 0
M  V30 46 H 2.8489 -4.2033 0.8266 0
M  V30 47 H 1.6602 -4.6158 2.1204 0
M  V30 48 H 3.9821 -5.7719 2.2424 0
M  V30 49 H 4.6309 -4.1723 2.7091 0
M  V30 50 H 4.113 -5.3013 4.5314 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 2 4 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 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 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 2 20 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 12 17
M  V30 28 1 19 22
M  V30 29 1 21 23
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 7 32
M  V30 35 1 8 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 20 43
M  V30 46 1 21 44
M  V30 47 1 23 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 26 48
M  V30 51 1 26 49
M  V30 52 1 27 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04938

>  <SMILES>
OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

>  <SYNONYMS>
2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol; 2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol; Deamino-hydroxytoremifene; Ospemifene; Ospemifeno

$$$$
DB04942
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 -5.6546 5.5748 -4.4579 0
M  V30 2 C -4.5542 5.0688 -4.5731 0
M  V30 3 O -3.9039 5.0699 -5.7501 0
M  V30 4 C -3.7878 4.3981 -3.4945 0
M  V30 5 C -4.3579 4.3331 -2.2168 0
M  V30 6 C -2.5201 3.8433 -3.7173 0
M  V30 7 C -3.669 3.7116 -1.1712 0
M  V30 8 C -1.8304 3.2195 -2.6715 0
M  V30 9 C -2.4104 3.1404 -1.3979 0
M  V30 10 C -1.7077 2.4905 -0.2551 0
M  V30 11 O -1.8696 2.9574 0.8658 0
M  V30 12 N -0.9627 1.3743 -0.5895 0
M  V30 13 C -0.164 0.6022 0.2794 0
M  V30 14 C 0.2704 -0.6475 -0.1771 0
M  V30 15 C 0.2397 1.0283 1.535 0
M  V30 16 C 1.0965 -1.4942 0.601 0
M  V30 17 C 1.0373 0.203 2.3314 0
M  V30 18 C 1.461 -1.0714 1.9 0
M  V30 19 C 1.5292 -2.8512 0.0279 0
M  V30 20 C 2.3287 -1.9266 2.8331 0
M  V30 21 C 2.673 -3.4807 0.8539 0
M  V30 22 C 0.3072 -3.7964 0.0174 0
M  V30 23 C 2.0572 -2.7225 -1.4209 0
M  V30 24 C 2.4125 -3.3907 2.3482 0
M  V30 25 C 3.7443 -1.3112 2.8952 0
M  V30 26 C 1.7559 -1.9738 4.2699 0
M  V30 27 H -4.5165 5.5403 -6.3545 0
M  V30 28 H -5.3373 4.7699 -2.028 0
M  V30 29 H -2.0557 3.9023 -4.6993 0
M  V30 30 H -4.1158 3.673 -0.1787 0
M  V30 31 H -0.8325 2.8313 -2.8591 0
M  V30 32 H -1.0518 1.0209 -1.5323 0
M  V30 33 H -0.0534 -0.9816 -1.1592 0
M  V30 34 H -0.0441 2.0004 1.9267 0
M  V30 35 H 1.3304 0.5849 3.307 0
M  V30 36 H 3.6259 -2.988 0.6227 0
M  V30 37 H 2.8066 -4.5336 0.5737 0
M  V30 38 H -0.1456 -3.8924 1.0103 0
M  V30 39 H -0.4777 -3.4326 -0.656 0
M  V30 40 H 0.5868 -4.8001 -0.3226 0
M  V30 41 H 2.8585 -1.9768 -1.4855 0
M  V30 42 H 2.4602 -3.6782 -1.7769 0
M  V30 43 H 1.2751 -2.4287 -2.1288 0
M  V30 44 H 1.484 -3.925 2.5863 0
M  V30 45 H 3.2083 -3.9223 2.886 0
M  V30 46 H 4.4181 -1.9297 3.499 0
M  V30 47 H 3.7296 -0.3119 3.3465 0
M  V30 48 H 4.189 -1.2035 1.8999 0
M  V30 49 H 0.7106 -2.305 4.2689 0
M  V30 50 H 1.793 -0.9997 4.7689 0
M  V30 51 H 2.3267 -2.67 4.8962 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 2 10 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 2 15 17
M  V30 17 2 16 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 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 8 9
M  V30 27 1 17 18
M  V30 28 1 21 24
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 17 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 22 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 26 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04942

>  <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2

>  <SYNONYMS>
retinobenzoic acid

$$$$
DB04944
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 -0.4731 4.9768 -0.3942 0
M  V30 2 C 0.038 4.3228 0.5099 0
M  V30 3 N 0.755 4.9179 1.5097 0
M  V30 4 C -0.0432 2.8696 0.6393 0
M  V30 5 N 0.5651 2.1746 1.6789 0
M  V30 6 C -0.7002 1.9873 -0.2051 0
M  V30 7 C 0.2712 0.912 1.4676 0
M  V30 8 N -0.4801 0.7419 0.3376 0
M  V30 9 N -1.414 2.1862 -1.331 0
M  V30 10 C -0.9551 -0.5205 -0.2054 0 CFG=2
M  V30 11 O -0.755 -1.5873 0.7653 0
M  V30 12 C -0.2251 -0.9254 -1.4946 0 CFG=2
M  V30 13 C -0.1426 -2.6838 0.0561 0 CFG=1
M  V30 14 O -1.1533 -1.4711 -2.4498 0
M  V30 15 C 0.7141 -2.02 -1.0141 0 CFG=1
M  V30 16 C 0.6391 -3.5692 1.02 0
M  V30 17 O 1.0652 -2.8902 -2.0842 0
M  V30 18 O 1.6817 -2.8334 1.6539 0
M  V30 19 H 1.1572 4.3365 2.2356 0
M  V30 20 H 0.8703 5.9185 1.5148 0
M  V30 21 H 0.5755 0.0894 2.1 0
M  V30 22 H -1.878 1.4746 -1.8889 0
M  V30 23 H -1.544 3.1393 -1.6824 0
M  V30 24 H -2.0366 -0.4199 -0.3541 0
M  V30 25 H 0.3059 -0.1134 -2.0 0
M  V30 26 H -0.9397 -3.2881 -0.3962 0
M  V30 27 H -0.6165 -2.0813 -2.9996 0
M  V30 28 H 1.6184 -1.5633 -0.5948 0
M  V30 29 H -0.015 -3.9627 1.805 0
M  V30 30 H 1.0934 -4.4119 0.4905 0
M  V30 31 H 1.8204 -3.4274 -1.7785 0
M  V30 32 H 1.2435 -2.2223 2.2749 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 2 5 7
M  V30 7 1 6 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 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 3 19
M  V30 21 1 3 20
M  V30 22 1 7 21
M  V30 23 1 9 22
M  V30 24 1 9 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 15 28
M  V30 30 1 16 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 10 12 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04944

>  <SMILES>
[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC(C(N)=O)=C1N

>  <SYNONYMS>
Acadesina; Acadesine; Acadesinum; AICA-riboside

$$$$
DB04946
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 F 9.9596 -1.7615 -1.2808 0
M  V30 2 C 8.7014 -1.5435 -0.8744 0
M  V30 3 C 8.3656 -0.2911 -0.3656 0
M  V30 4 C 7.7722 -2.5786 -0.9759 0
M  V30 5 C 7.0423 -0.1425 0.0345 0
M  V30 6 C 6.4453 -2.392 -0.5619 0
M  V30 7 O 6.4852 0.9807 0.5559 0
M  V30 8 C 6.0807 -1.136 -0.0428 0
M  V30 9 N 5.1492 0.7519 0.8303 0
M  V30 10 C 4.9079 -0.5182 0.4748 0
M  V30 11 C 3.54 -1.1295 0.6253 0
M  V30 12 C 2.9357 -0.9581 2.0246 0
M  V30 13 C 2.5617 -0.6548 -0.4548 0
M  V30 14 C 2.2627 0.3994 2.2337 0
M  V30 15 C 1.9299 0.701 -0.1362 0
M  V30 16 N 1.2701 0.6752 1.1799 0
M  V30 17 C 0.5879 1.9511 1.4677 0
M  V30 18 C -0.6433 2.2211 0.5975 0
M  V30 19 C -1.6745 1.0975 0.6631 0
M  V30 20 O -2.8155 1.5107 -0.0909 0
M  V30 21 C -3.8792 0.6468 -0.1677 0
M  V30 22 C -4.9926 1.0996 -0.9059 0
M  V30 23 C -3.9148 -0.6172 0.4262 0
M  V30 24 O -4.8754 2.3527 -1.4566 0
M  V30 25 C -6.1231 0.2813 -1.0372 0
M  V30 26 C -5.0448 -1.4272 0.2908 0
M  V30 27 C -5.9672 2.8566 -2.2117 0
M  V30 28 C -6.1531 -0.9849 -0.4391 0
M  V30 29 C -7.3342 -1.8933 -0.5513 0
M  V30 30 O -7.3074 -3.0014 -0.0193 0
M  V30 31 C -8.5442 -1.431 -1.3205 0
M  V30 32 H 9.0875 0.5104 -0.2887 0
M  V30 33 H 8.0887 -3.536 -1.3813 0
M  V30 34 H 5.7254 -3.2008 -0.6435 0
M  V30 35 H 3.6744 -2.2106 0.4782 0
M  V30 36 H 3.6957 -1.116 2.7997 0
M  V30 37 H 2.1775 -1.7399 2.1709 0
M  V30 38 H 1.7567 -1.397 -0.5468 0
M  V30 39 H 3.0539 -0.6093 -1.4342 0
M  V30 40 H 1.7606 0.3687 3.2092 0
M  V30 41 H 3.0092 1.2001 2.2915 0
M  V30 42 H 2.6802 1.4992 -0.1891 0
M  V30 43 H 1.1966 0.9019 -0.9248 0
M  V30 44 H 1.2862 2.7935 1.377 0
M  V30 45 H 0.2437 1.944 2.5106 0
M  V30 46 H -0.3611 2.4034 -0.4459 0
M  V30 47 H -1.1131 3.156 0.9306 0
M  V30 48 H -1.2563 0.1827 0.2282 0
M  V30 49 H -1.9608 0.9242 1.7074 0
M  V30 50 H -3.0801 -1.0053 1.0011 0
M  V30 51 H -6.979 0.6262 -1.6034 0
M  V30 52 H -5.0528 -2.4095 0.7611 0
M  V30 53 H -6.1618 2.232 -3.0895 0
M  V30 54 H -5.6955 3.8549 -2.5681 0
M  V30 55 H -6.8633 2.9582 -1.5906 0
M  V30 56 H -8.9622 -0.5297 -0.8646 0
M  V30 57 H -8.2835 -1.2557 -2.3674 0
M  V30 58 H -9.3103 -2.2121 -1.2882 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 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 25 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 6 8
M  V30 32 2 9 10
M  V30 33 1 15 16
M  V30 34 1 26 28
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 6 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 13 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 23 50
M  V30 54 1 25 51
M  V30 55 1 26 52
M  V30 56 1 27 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 31 56
M  V30 60 1 31 57
M  V30 61 1 31 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04946

>  <SMILES>
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O

>  <SYNONYMS>
1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone; 4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone; Iloperidona; Ilopéridone; Iloperidone; Iloperidonum

$$$$
DB04947
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 I -6.4357 -2.2774 1.545 0
M  V30 2 C -4.4126 -2.024 1.6684 0
M  V30 3 C -3.7209 -1.2643 0.8074 0
M  V30 4 C -2.2324 -1.0719 0.8684 0
M  V30 5 N -1.9084 0.3237 1.1143 0
M  V30 6 C -0.6085 0.6276 1.7236 0 CFG=1
M  V30 7 C -2.0061 1.2501 -0.0146 0 CFG=2
M  V30 8 C 0.628 0.358 0.8307 0 CFG=1
M  V30 9 C -0.8122 2.1439 1.9055 0
M  V30 10 C -0.9564 0.9455 -1.1076 0
M  V30 11 C -1.7109 2.5606 0.7288 0
M  V30 12 C 0.9577 -1.1241 0.8268 0
M  V30 13 C 0.492 1.0036 -0.5709 0 CFG=2
M  V30 14 O 0.5742 -1.9438 0.0047 0
M  V30 15 O 1.7301 -1.4239 1.9129 0
M  V30 16 C 1.5953 0.6184 -1.5473 0
M  V30 17 C 2.0996 -2.801 2.0008 0
M  V30 18 C 2.849 1.2514 -1.441 0
M  V30 19 C 1.4258 -0.3612 -2.5377 0
M  V30 20 C 3.8933 0.9234 -2.3073 0
M  V30 21 C 2.4722 -0.6902 -3.4031 0
M  V30 22 C 3.6944 -0.044 -3.2818 0
M  V30 23 F 4.6966 -0.3618 -4.1116 0
M  V30 24 H -3.9137 -2.5387 2.4833 0
M  V30 25 H -4.238 -0.7583 -0.0034 0
M  V30 26 H -1.83 -1.6891 1.6818 0
M  V30 27 H -1.8047 -1.4555 -0.0604 0
M  V30 28 H -0.4996 0.1443 2.7015 0
M  V30 29 H -3.0089 1.282 -0.4534 0
M  V30 30 H 1.4985 0.8429 1.3003 0
M  V30 31 H 0.1266 2.707 1.922 0
M  V30 32 H -1.3343 2.3491 2.8491 0
M  V30 33 H -1.1767 -0.029 -1.5533 0
M  V30 34 H -1.0634 1.6759 -1.9206 0
M  V30 35 H -1.2365 3.3155 0.0936 0
M  V30 36 H -2.6376 2.9976 1.1221 0
M  V30 37 H 0.6635 2.0805 -0.415 0
M  V30 38 H 2.7257 -2.9275 2.8883 0
M  V30 39 H 1.21 -3.4289 2.1117 0
M  V30 40 H 2.6798 -3.0995 1.122 0
M  V30 41 H 3.0204 2.0117 -0.6812 0
M  V30 42 H 0.4891 -0.9039 -2.6379 0
M  V30 43 H 4.8574 1.4147 -2.227 0
M  V30 44 H 2.3402 -1.4531 -4.1637 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 3 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 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 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 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 1 9 11
M  V30 24 1 10 13
M  V30 25 1 21 22
M  V30 26 1 2 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 4 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 10 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 18 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04947

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

>  <SYNONYMS>


$$$$
DB04948
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 0.2449 2.3695 -0.6532 0
M  V30 2 C -0.0912 1.9749 0.9943 0
M  V30 3 C 0.0889 0.6801 1.5022 0
M  V30 4 C -0.5216 3.0087 1.8328 0
M  V30 5 O 0.5306 -0.3504 0.7086 0
M  V30 6 C -0.0997 0.456 2.8728 0
M  V30 7 C -0.7494 2.7659 3.1869 0
M  V30 8 C -0.5105 -0.8775 -0.1326 0 CFG=1
M  V30 9 Cl 0.2036 -1.0858 3.5902 0
M  V30 10 C -0.5292 1.4919 3.7082 0
M  V30 11 C 0.0079 -0.9353 -1.5657 0
M  V30 12 C -0.8457 -2.2957 0.3131 0
M  V30 13 N -0.804 -0.9555 -2.5941 0
M  V30 14 N 1.341 -0.9738 -1.8568 0
M  V30 15 C 0.1034 -1.0244 -3.7814 0
M  V30 16 C 1.5434 -0.8712 -3.2689 0
M  V30 17 H -0.6696 4.011 1.4365 0
M  V30 18 H -1.0804 3.5722 3.8376 0
M  V30 19 H -1.4227 -0.2654 -0.1222 0
M  V30 20 H -0.6851 1.3124 4.7697 0
M  V30 21 H -1.5361 -2.7827 -0.3832 0
M  V30 22 H 0.0587 -2.91 0.3856 0
M  V30 23 H -1.3107 -2.2897 1.3033 0
M  V30 24 H 2.0568 -0.8116 -1.1607 0
M  V30 25 H -0.0345 -1.9911 -4.2779 0
M  V30 26 H -0.1491 -0.2312 -4.4924 0
M  V30 27 H 1.9545 0.1078 -3.533 0
M  V30 28 H 2.1994 -1.6574 -3.6521 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 8 11
M  V30 11 1 8 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 7 10
M  V30 17 1 15 16
M  V30 18 1 4 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 10 20
M  V30 22 1 12 21
M  V30 23 1 12 22
M  V30 24 1 12 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 16 28
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>
DB04948

>  <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1

>  <SYNONYMS>
2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline; Lofexidina; Lofexidine; Lofexidinum

$$$$
DB04951
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 0.6332 1.9007 -1.8214 0
M  V30 2 C -0.1413 1.5664 -0.9266 0
M  V30 3 N -0.0924 0.3758 -0.1821 0
M  V30 4 C -1.2441 2.505 -0.5744 0
M  V30 5 C 0.9446 -0.5625 -0.4629 0
M  V30 6 C -1.028 0.1039 0.8107 0
M  V30 7 C -2.1183 2.204 0.3925 0
M  V30 8 C 1.1117 -1.0706 -1.7562 0
M  V30 9 C 1.7909 -1.0037 0.5631 0
M  V30 10 C -2.0176 0.9575 1.1161 0
M  V30 11 C 2.1126 -2.0077 -2.0202 0
M  V30 12 C 2.791 -1.941 0.2966 0
M  V30 13 C -3.0403 0.6835 2.1755 0
M  V30 14 C 2.9501 -2.4432 -0.9941 0
M  V30 15 H -1.2887 3.4278 -1.138 0
M  V30 16 H -0.9267 -0.8488 1.3232 0
M  V30 17 H -2.9173 2.8951 0.6429 0
M  V30 18 H 0.4679 -0.7361 -2.5658 0
M  V30 19 H 1.6882 -0.6084 1.57 0
M  V30 20 H 2.2407 -2.3921 -3.0286 0
M  V30 21 H 3.45 -2.2738 1.0941 0
M  V30 22 H -2.8759 -0.2851 2.6594 0
M  V30 23 H -3.004 1.4532 2.9539 0
M  V30 24 H -4.0474 0.6724 1.7449 0
M  V30 25 H 3.7318 -3.1689 -1.2029 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 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 10 13
M  V30 13 2 11 14
M  V30 14 1 7 10
M  V30 15 1 12 14
M  V30 16 1 4 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 13 22
M  V30 24 1 13 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04951

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

>  <SYNONYMS>
Pirfenidona; Pirfenidone

$$$$
DB04953
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 F 2.3568 -4.2454 4.7968 0
M  V30 2 C 2.452 -3.0081 4.2924 0
M  V30 3 C 1.4307 -2.0951 4.5192 0
M  V30 4 C 3.5742 -2.6553 3.5539 0
M  V30 5 C 1.5314 -0.8049 3.9953 0
M  V30 6 C 3.6756 -1.3658 3.0279 0
M  V30 7 C 2.6485 -0.427 3.2306 0
M  V30 8 C 2.803 0.9755 2.6807 0
M  V30 9 N 1.5434 1.583 2.2939 0
M  V30 10 C 0.8232 1.2958 1.1507 0
M  V30 11 C 1.2025 0.3278 0.2128 0
M  V30 12 C -0.3573 2.006 0.9036 0
M  V30 13 C 0.4537 0.0838 -0.9501 0
M  V30 14 C -1.1449 1.7501 -0.2235 0
M  V30 15 N 0.8736 -0.909 -1.8422 0
M  V30 16 C -0.7539 0.7803 -1.1445 0
M  V30 17 N -1.5591 0.4106 -2.2365 0
M  V30 18 C -2.5335 1.1427 -2.846 0
M  V30 19 O -2.8886 2.2821 -2.585 0
M  V30 20 O -3.0683 0.3878 -3.8442 0
M  V30 21 C -4.1128 1.0378 -4.5786 0
M  V30 22 C -4.6088 0.0794 -5.6437 0
M  V30 23 H 0.5626 -2.3907 5.0992 0
M  V30 24 H 4.362 -3.3842 3.3946 0
M  V30 25 H 0.725 -0.0969 4.1746 0
M  V30 26 H 4.5613 -1.0976 2.456 0
M  V30 27 H 3.503 0.9931 1.8367 0
M  V30 28 H 3.2549 1.5882 3.4704 0
M  V30 29 H 1.1759 2.2909 2.917 0
M  V30 30 H 2.105 -0.2524 0.3724 0
M  V30 31 H -0.6939 2.7664 1.6043 0
M  V30 32 H -2.0719 2.303 -0.3414 0
M  V30 33 H 0.6047 -0.8157 -2.8123 0
M  V30 34 H 1.7581 -1.3673 -1.6624 0
M  V30 35 H -1.407 -0.5108 -2.6184 0
M  V30 36 H -3.7229 1.946 -5.0518 0
M  V30 37 H -4.9356 1.2963 -3.9025 0
M  V30 38 H -5.4106 0.5324 -6.2335 0
M  V30 39 H -3.7929 -0.2055 -6.3159 0
M  V30 40 H -4.983 -0.8432 -5.1879 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 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 6 7
M  V30 23 1 14 16
M  V30 24 1 3 23
M  V30 25 1 4 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 11 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 17 35
M  V30 37 1 21 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04953

>  <SMILES>
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1

>  <SYNONYMS>
ethyl {2-amino-4-[(4-fluorobenzyl)amino]phenyl}carbamate; Ethyl 2-amino-4-((p-fluorobenzyl)amino)carbanilate; EZG; Ezogabine; N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester; N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester; Retigabina; Retigabine; RTG

$$$$
DB04954
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 O 0.0 -2.8077 -2.0851 0
M  V30 2 C 0.4284 -3.0995 -0.7353 0 CFG=1
M  V30 3 C -1.2761 -3.4512 -2.2758 0 CFG=1
M  V30 4 N 0.8831 -1.877 -0.1039 0
M  V30 5 C -0.7285 -3.7883 -0.0035 0 CFG=1
M  V30 6 C -1.9255 -3.4987 -0.8958 0 CFG=2
M  V30 7 C -2.0837 -2.6825 -3.3193 0
M  V30 8 C 0.2436 -0.6679 -0.0581 0
M  V30 9 C 2.0533 -1.7514 0.6008 0
M  V30 10 O -0.5061 -5.2088 0.0523 0
M  V30 11 O -2.9069 -4.5256 -0.7689 0
M  V30 12 O -2.4415 -1.3843 -2.8523 0
M  V30 13 N -0.9348 -0.3319 -0.6081 0
M  V30 14 C 1.0764 0.1466 0.6933 0
M  V30 15 N 2.2024 -0.5427 1.0991 0
M  V30 16 C -1.2417 0.9545 -0.3397 0
M  V30 17 C 0.6551 1.4735 0.9107 0
M  V30 18 N -0.5309 1.8552 0.37 0
M  V30 19 N 1.4169 2.3568 1.6474 0
M  V30 20 C 1.0511 3.7492 1.7743 0 CFG=1
M  V30 21 C 1.8038 4.4514 2.9039 0
M  V30 22 C 1.4811 4.564 0.5741 0
M  V30 23 O 2.0105 5.8181 2.5049 0
M  V30 24 C 1.5531 5.9576 1.1536 0
M  V30 25 H 1.2954 -3.7661 -0.8159 0
M  V30 26 H -1.0877 -4.4631 -2.6564 0
M  V30 27 H -0.8755 -3.4509 1.0271 0
M  V30 28 H -2.372 -2.5421 -0.6081 0
M  V30 29 H -1.5008 -2.5515 -4.2364 0
M  V30 30 H -3.0075 -3.2152 -3.5634 0
M  V30 31 H 2.7545 -2.5686 0.7214 0
M  V30 32 H -1.4049 -5.6039 0.0501 0
M  V30 33 H -3.7157 -4.1984 -1.2067 0
M  V30 34 H -1.6333 -0.996 -2.4534 0
M  V30 35 H -2.1829 1.3133 -0.7485 0
M  V30 36 H 2.3205 2.0163 1.9578 0
M  V30 37 H -0.0254 3.8703 1.9536 0
M  V30 38 H 2.7894 4.0095 3.0883 0
M  V30 39 H 1.2431 4.431 3.8437 0
M  V30 40 H 2.4746 4.2513 0.2282 0
M  V30 41 H 0.7935 4.4947 -0.2736 0
M  V30 42 H 2.2345 6.6093 0.5998 0
M  V30 43 H 0.5641 6.4283 1.1803 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 17 19
M  V30 19 1 19 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 5 6
M  V30 25 1 14 15
M  V30 26 1 17 18
M  V30 27 1 23 24
M  V30 28 1 2 25
M  V30 29 1 3 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 9 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 16 35
M  V30 39 1 19 36
M  V30 40 1 20 37
M  V30 41 1 21 38
M  V30 42 1 21 39
M  V30 43 1 22 40
M  V30 44 1 22 41
M  V30 45 1 24 42
M  V30 46 1 24 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04954

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H]3CCOC3)N=CN=C12

>  <SYNONYMS>


$$$$
DB04957
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 -9.404 6.2619 -6.9058 0
M  V30 2 C -8.1297 5.2203 -6.4075 0
M  V30 3 C -7.9422 4.9519 -5.0553 0
M  V30 4 C -7.2894 4.6488 -7.3583 0
M  V30 5 C -6.9046 4.1041 -4.6523 0
M  V30 6 C -6.2525 3.8013 -6.952 0
M  V30 7 C -6.0437 3.5157 -5.5931 0
M  V30 8 C -4.9578 2.629 -5.1786 0
M  V30 9 O -4.8312 2.4102 -3.8335 0
M  V30 10 C -3.9775 1.9219 -5.8483 0
M  V30 11 C -3.7744 1.5666 -3.6466 0
M  V30 12 C -3.219 1.2408 -4.8657 0
M  V30 13 C -3.4441 1.1885 -2.3028 0
M  V30 14 N -2.4518 0.3922 -2.0711 0
M  V30 15 N -2.1569 0.0473 -0.7816 0
M  V30 16 C -1.0857 -0.8175 -0.4982 0
M  V30 17 C -2.8256 0.478 0.4168 0
M  V30 18 O -0.3246 -1.3371 -1.3017 0
M  V30 19 N -1.0351 -0.9762 0.8627 0
M  V30 20 C -2.0104 -0.2425 1.4705 0
M  V30 21 C -0.0562 -1.7913 1.5525 0
M  V30 22 O -2.2159 -0.1593 2.6742 0
M  V30 23 C 1.2044 -0.9885 1.875 0
M  V30 24 C 2.2451 -1.8534 2.5891 0
M  V30 25 C 3.5073 -1.0441 2.9127 0
M  V30 26 N 4.4784 -1.8071 3.7119 0
M  V30 27 C 5.1174 -2.8899 2.9325 0
M  V30 28 C 5.5354 -0.9034 4.2199 0
M  V30 29 C 6.2094 -3.635 3.7369 0
M  V30 30 C 6.619 -1.6517 5.0285 0
M  V30 31 N 7.2543 -2.7242 4.2407 0
M  V30 32 C 8.2303 -3.4513 5.0477 0
M  V30 33 H -8.5955 5.3956 -4.3088 0
M  V30 34 H -7.4328 4.8562 -8.4154 0
M  V30 35 H -6.7764 3.9082 -3.5898 0
M  V30 36 H -5.6111 3.3685 -7.7159 0
M  V30 37 H -3.8219 1.8954 -6.9173 0
M  V30 38 H -2.3685 0.5889 -5.017 0
M  V30 39 H -4.0782 1.6128 -1.5067 0
M  V30 40 H -3.86 0.128 0.4248 0
M  V30 41 H -2.737 1.5599 0.5364 0
M  V30 42 H -0.5046 -2.1688 2.4783 0
M  V30 43 H 0.1979 -2.6463 0.9162 0
M  V30 44 H 0.9418 -0.1275 2.5023 0
M  V30 45 H 1.6326 -0.5839 0.9495 0
M  V30 46 H 1.8141 -2.252 3.516 0
M  V30 47 H 2.4904 -2.708 1.949 0
M  V30 48 H 3.9649 -0.6724 1.9867 0
M  V30 49 H 3.1931 -0.1626 3.487 0
M  V30 50 H 4.3687 -3.6329 2.6381 0
M  V30 51 H 5.5628 -2.4889 2.0121 0
M  V30 52 H 5.0845 -0.1499 4.8772 0
M  V30 53 H 6.0142 -0.3678 3.3888 0
M  V30 54 H 6.6658 -4.385 3.0798 0
M  V30 55 H 5.7338 -4.1744 4.5675 0
M  V30 56 H 6.1666 -2.0582 5.9433 0
M  V30 57 H 7.3803 -0.9246 5.3358 0
M  V30 58 H 7.7755 -3.9275 5.9239 0
M  V30 59 H 8.7199 -4.2275 4.4495 0
M  V30 60 H 9.0201 -2.7758 5.3945 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 10 12
M  V30 12 1 11 13
M  V30 13 2 13 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 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 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 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 31 32
M  V30 32 1 6 7
M  V30 33 2 11 12
M  V30 34 1 19 20
M  V30 35 1 30 31
M  V30 36 1 3 33
M  V30 37 1 4 34
M  V30 38 1 5 35
M  V30 39 1 6 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 17 41
M  V30 45 1 21 42
M  V30 46 1 21 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 25 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 29 54
M  V30 58 1 29 55
M  V30 59 1 30 56
M  V30 60 1 30 57
M  V30 61 1 32 58
M  V30 62 1 32 59
M  V30 63 1 32 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04957

>  <SMILES>
CN1CCN(CCCCN2C(=O)CN(N=CC3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1

>  <SYNONYMS>


$$$$
DB04960
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.1776 -4.3202 -2.0361 0
M  V30 2 C 3.4015 -2.7362 -1.4023 0
M  V30 3 C 2.6318 -1.6812 -1.8899 0
M  V30 4 C 4.3539 -2.5185 -0.4075 0
M  V30 5 C 2.8163 -0.3905 -1.3783 0
M  V30 6 C 4.541 -1.2345 0.1048 0
M  V30 7 C 1.9973 0.7301 -1.8821 0
M  V30 8 C 3.7751 -0.1723 -0.3793 0
M  V30 9 C 0.6373 1.0821 -1.4245 0
M  V30 10 C 2.5541 1.4734 -2.8502 0
M  V30 11 C -0.043 2.1654 -2.0019 0
M  V30 12 C 0.0144 0.3377 -0.405 0
M  V30 13 C 1.8706 2.6262 -3.4752 0
M  V30 14 N 0.5923 2.9261 -3.029 0
M  V30 15 C -1.3333 2.4716 -1.5469 0
M  V30 16 C -1.2843 0.6342 0.0609 0
M  V30 17 O 2.4696 3.2498 -4.3493 0
M  V30 18 C -0.0992 4.0514 -3.6372 0
M  V30 19 C -1.9429 1.7201 -0.5345 0
M  V30 20 C -1.9164 -0.2233 1.1935 0 CFG=2
M  V30 21 N -3.3319 0.1484 1.4065 0
M  V30 22 C -1.2208 0.0025 2.576 0
M  V30 23 C -1.8902 -1.6874 0.7545 0
M  V30 24 C -1.4955 -0.8565 3.6657 0
M  V30 25 C -0.3817 1.1076 2.8266 0
M  V30 26 N -2.724 -2.2731 -0.1819 0
M  V30 27 C -1.0207 -2.7167 1.091 0
M  V30 28 C -0.9184 -0.6518 4.9232 0
M  V30 29 C 0.1955 1.3135 4.0853 0
M  V30 30 C -2.3636 -3.5868 -0.3051 0
M  V30 31 C -3.7855 -1.6612 -0.9449 0
M  V30 32 N -1.3384 -3.8835 0.4547 0
M  V30 33 C -0.0707 0.4305 5.1259 0
M  V30 34 Cl 0.6386 0.6875 6.6711 0
M  V30 35 H 1.8877 -1.8643 -2.6613 0
M  V30 36 H 4.951 -3.3438 -0.0285 0
M  V30 37 H 5.2823 -1.0616 0.8811 0
M  V30 38 H 3.9267 0.8247 0.0292 0
M  V30 39 H 3.5461 1.2732 -3.2421 0
M  V30 40 H 0.5505 -0.4951 0.0481 0
M  V30 41 H -1.902 3.2971 -1.9647 0
M  V30 42 H 0.5064 4.5371 -4.4076 0
M  V30 43 H -1.0215 3.6995 -4.1102 0
M  V30 44 H -0.325 4.7982 -2.8693 0
M  V30 45 H -2.9498 1.9978 -0.2304 0
M  V30 46 H -3.7158 -0.4913 2.1003 0
M  V30 47 H -3.3398 1.0607 1.8615 0
M  V30 48 H -2.1655 -1.7071 3.5434 0
M  V30 49 H -0.1607 1.8374 2.0505 0
M  V30 50 H -0.1753 -2.6742 1.7671 0
M  V30 51 H -1.1386 -1.3396 5.7356 0
M  V30 52 H 0.8472 2.1691 4.2439 0
M  V30 53 H -2.8733 -4.2769 -0.9654 0
M  V30 54 H -3.4402 -0.7119 -1.356 0
M  V30 55 H -4.6503 -1.5232 -0.292 0
M  V30 56 H -4.0608 -2.3206 -1.7731 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 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 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 1 16 20
M  V30 20 1 20 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 23 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 33 34
M  V30 34 1 6 8
M  V30 35 1 13 14
M  V30 36 1 16 19
M  V30 37 1 29 33
M  V30 38 2 30 32
M  V30 39 1 3 35
M  V30 40 1 4 36
M  V30 41 1 6 37
M  V30 42 1 8 38
M  V30 43 1 10 39
M  V30 44 1 12 40
M  V30 45 1 15 41
M  V30 46 1 18 42
M  V30 47 1 18 43
M  V30 48 1 18 44
M  V30 49 1 19 45
M  V30 50 1 21 46
M  V30 51 1 21 47
M  V30 52 1 24 48
M  V30 53 1 25 49
M  V30 54 1 27 50
M  V30 55 1 28 51
M  V30 56 1 29 52
M  V30 57 1 30 53
M  V30 58 1 31 54
M  V30 59 1 31 55
M  V30 60 1 31 56
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>
DB04960

>  <SMILES>
CN1C=NC=C1[C@@](N)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N(C)C(=O)C=C2C1=CC(Cl)=CC=C1

>  <SYNONYMS>
tipifarnib; Zarnestra

$$$$
DB04961
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 -1.5861 0.4756 -2.5387 0
M  V30 2 C -1.8032 0.0594 -1.4019 0
M  V30 3 N -3.0038 -0.5247 -1.0812 0
M  V30 4 N -0.8227 0.159 -0.4105 0
M  V30 5 C -3.1985 -0.9893 0.1129 0
M  V30 6 C -1.0267 -0.3496 0.8516 0
M  V30 7 C 0.4286 0.7812 -0.805 0 CFG=1
M  V30 8 N -4.4087 -1.5551 0.368 0
M  V30 9 C -2.1796 -0.9307 1.179 0
M  V30 10 O 1.2333 1.1262 0.3301 0
M  V30 11 C 1.3419 -0.1333 -1.602 0
M  V30 12 C 2.5735 1.1538 -0.1927 0 CFG=2
M  V30 13 O 2.6522 0.4047 -1.4074 0
M  V30 14 C 3.5204 0.5792 0.8657 0
M  V30 15 O 3.4547 1.3315 2.0782 0
M  V30 16 H -0.2221 -0.2619 1.5743 0
M  V30 17 H 0.2271 1.7072 -1.3592 0
M  V30 18 H -5.0842 -1.5752 -0.3865 0
M  V30 19 H -4.6706 -1.942 1.2623 0
M  V30 20 H -2.3852 -1.3406 2.1565 0
M  V30 21 H 1.0994 -0.1706 -2.6675 0
M  V30 22 H 1.3416 -1.1559 -1.2075 0
M  V30 23 H 2.8283 2.1988 -0.4028 0
M  V30 24 H 3.2498 -0.4559 1.1002 0
M  V30 25 H 4.5536 0.578 0.5054 0
M  V30 26 H 2.5052 1.465 2.2611 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 14 24
M  V30 26 1 14 25
M  V30 27 1 15 26
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>
DB04961

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

>  <SYNONYMS>
(-)-ODDC; Troxacitabina; Troxacitabine; Troxacitabinum

$$$$
DB04967
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 -3.3708 -0.1603 3.6119 0
M  V30 2 C -1.9328 -0.8548 2.8101 0
M  V30 3 C -3.7883 1.2348 2.6197 0
M  V30 4 C -1.2176 -0.1856 1.7927 0
M  V30 5 C -1.5022 -2.1361 3.2403 0
M  V30 6 C -2.9601 1.7566 1.6333 0
M  V30 7 C -5.0244 1.8555 2.8708 0
M  V30 8 C -1.6351 1.177 1.3269 0
M  V30 9 C -0.0712 -0.7916 1.1934 0
M  V30 10 C -0.3856 -2.725 2.6393 0
M  V30 11 C -2.2026 -2.9151 4.3277 0
M  V30 12 C -3.3711 2.8904 0.906 0
M  V30 13 C -5.4311 2.9759 2.1438 0
M  V30 14 O -0.8716 1.8643 0.6441 0
M  V30 15 N 0.6262 -0.165 0.1692 0
M  V30 16 C 0.3094 -2.065 1.6315 0
M  V30 17 C -4.602 3.4951 1.1581 0
M  V30 18 C 1.8075 -0.6771 -0.5058 0
M  V30 19 C 2.2954 0.3265 -1.5759 0
M  V30 20 N 3.5045 -0.1047 -2.293 0
M  V30 21 C 4.2056 0.9965 -2.9609 0
M  V30 22 C 3.3734 -1.3239 -3.0964 0
M  V30 23 C 3.4992 1.6563 -4.138 0
M  V30 24 C 2.1269 -1.4718 -3.966 0
M  V30 25 H -5.6872 1.4677 3.643 0
M  V30 26 H -0.043 -3.7102 2.9501 0
M  V30 27 H -1.711 -3.8765 4.5141 0
M  V30 28 H -3.2359 -3.1339 4.0395 0
M  V30 29 H -2.1859 -2.3596 5.2711 0
M  V30 30 H -2.7263 3.31 0.1352 0
M  V30 31 H -6.3915 3.4414 2.3519 0
M  V30 32 H 0.3608 0.8127 0.0016 0
M  V30 33 H 1.1679 -2.5685 1.1956 0
M  V30 34 H -4.9063 4.3697 0.5885 0
M  V30 35 H 1.5658 -1.6365 -0.975 0
M  V30 36 H 2.6105 -0.8419 0.2226 0
M  V30 37 H 1.479 0.5545 -2.2723 0
M  V30 38 H 2.5094 1.2675 -1.0504 0
M  V30 39 H 4.4288 1.7705 -2.215 0
M  V30 40 H 5.1895 0.6438 -3.2953 0
M  V30 41 H 4.2618 -1.4492 -3.7285 0
M  V30 42 H 3.4019 -2.1799 -2.4103 0
M  V30 43 H 4.0633 2.5393 -4.4577 0
M  V30 44 H 2.4899 1.9884 -3.8778 0
M  V30 45 H 3.4416 0.9844 -4.9983 0
M  V30 46 H 2.1931 -2.3985 -4.5463 0
M  V30 47 H 2.012 -0.6495 -4.6747 0
M  V30 48 H 1.2154 -1.534 -3.3642 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 5 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 9 16
M  V30 16 2 12 17
M  V30 17 1 15 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 21 23
M  V30 23 1 22 24
M  V30 24 1 6 8
M  V30 25 1 10 16
M  V30 26 1 13 17
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 11 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 15 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 19 37
M  V30 40 1 19 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 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04967

>  <SMILES>
CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1

>  <SYNONYMS>
1-((2-(Diethylamino)ethyl)amino)-4-methylthioxanthen-9-one; 1-{[2-(diethylamino)ethyl]amino}-4-methylthioxanthen-9-one; 1-diethylaminoethylethylamino-4-methyl-thioxanthenone; Lucanthone; Lucanthonum; Lucantona

$$$$
DB04970
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 Cl 4.8781 7.2839 2.2368 0
M  V30 2 C 4.3023 5.6951 2.24 0
M  V30 3 C 4.9556 4.5659 2.7634 0
M  V30 4 C 3.1141 5.2199 1.7429 0
M  V30 5 N 4.2362 3.4484 2.6112 0
M  V30 6 N 3.1213 3.8764 1.9856 0
M  V30 7 C 2.0765 2.9255 1.6461 0
M  V30 8 C 2.3994 2.1618 0.3631 0
M  V30 9 C 1.2617 1.2442 -0.0992 0
M  V30 10 C 1.0061 0.0744 0.8642 0
M  V30 11 N -0.0107 -0.9039 0.4665 0
M  V30 12 C -1.3574 -0.3257 0.3001 0
M  V30 13 C 0.3445 -1.6601 -0.7496 0
M  V30 14 C -2.4362 -1.397 0.0187 0
M  V30 15 C -0.6697 -2.7816 -1.073 0
M  V30 16 N -2.0412 -2.272 -1.0847 0
M  V30 17 C -3.0166 -3.075 -1.6443 0
M  V30 18 N -4.3096 -2.7957 -1.3987 0
M  V30 19 N -2.6433 -4.1024 -2.4282 0
M  V30 20 C -5.2436 -3.5839 -1.9638 0
M  V30 21 C -3.6103 -4.8645 -2.9728 0
M  V30 22 C -4.9477 -4.6491 -2.772 0
M  V30 23 H 5.9213 4.5085 3.2478 0
M  V30 24 H 2.2889 5.712 1.2491 0
M  V30 25 H 1.9693 2.2531 2.5038 0
M  V30 26 H 1.142 3.4883 1.5405 0
M  V30 27 H 3.317 1.575 0.4953 0
M  V30 28 H 2.6089 2.8803 -0.44 0
M  V30 29 H 0.3531 1.8437 -0.2254 0
M  V30 30 H 1.532 0.8592 -1.0887 0
M  V30 31 H 1.9498 -0.4583 1.0385 0
M  V30 32 H 0.7151 0.4698 1.8447 0
M  V30 33 H -1.3663 0.395 -0.5273 0
M  V30 34 H -1.6443 0.2159 1.2094 0
M  V30 35 H 0.4015 -0.9898 -1.6164 0
M  V30 36 H 1.3322 -2.1201 -0.626 0
M  V30 37 H -3.369 -0.864 -0.2032 0
M  V30 38 H -2.5987 -1.9983 0.9226 0
M  V30 39 H -0.3871 -3.2004 -2.0466 0
M  V30 40 H -0.5826 -3.5797 -0.3245 0
M  V30 41 H -6.2711 -3.3178 -1.7356 0
M  V30 42 H -3.2582 -5.68 -3.5968 0
M  V30 43 H -5.7102 -5.2705 -3.2174 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 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 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 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 5 6
M  V30 23 1 15 16
M  V30 24 1 21 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 7 25
M  V30 28 1 7 26
M  V30 29 1 8 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 10 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 14 38
M  V30 41 1 15 39
M  V30 42 1 15 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04970

>  <SMILES>
ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1

>  <SYNONYMS>
2-(4-(4-(4-Chloropyrazol-1-yl)butyl)-1-piperazinyl)pyrimidine; Lesopitron

$$$$
DB04971
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 4.4979 3.774 1.3638 0
M  V30 2 C 5.1302 3.5937 2.3913 0
M  V30 3 O 6.1483 4.406 2.8261 0
M  V30 4 C 4.9435 2.4812 3.386 0 CFG=1
M  V30 5 N 6.6207 3.9184 4.062 0
M  V30 6 C 5.9423 2.7999 4.453 0
M  V30 7 C 3.5302 2.465 3.9583 0
M  V30 8 O 6.1298 2.1789 5.4854 0
M  V30 9 C 2.6605 1.4401 3.269 0
M  V30 10 C 2.5911 0.1308 3.7582 0
M  V30 11 C 1.9361 1.7708 2.118 0
M  V30 12 C 1.8031 -0.8225 3.1096 0
M  V30 13 C 1.1483 0.8125 1.47 0
M  V30 14 C 1.0781 -0.4894 1.9637 0
M  V30 15 O 0.3516 -1.5168 1.4285 0
M  V30 16 C -0.3986 -1.2327 0.2447 0
M  V30 17 C -1.121 -2.5096 -0.1749 0
M  V30 18 C -1.8484 -2.3452 -1.4571 0
M  V30 19 N -2.9914 -1.5813 -1.5278 0
M  V30 20 C -1.5618 -2.8583 -2.7039 0
M  V30 21 C -3.3616 -1.6604 -2.7928 0
M  V30 22 O -2.5284 -2.4264 -3.5673 0
M  V30 23 C -0.505 -3.7222 -3.2564 0
M  V30 24 C -4.5104 -1.052 -3.4587 0
M  V30 25 C -4.7572 -1.231 -4.8284 0
M  V30 26 C -5.4021 -0.2614 -2.7173 0
M  V30 27 C -5.8649 -0.6354 -5.4389 0
M  V30 28 C -6.5095 0.3341 -3.3267 0
M  V30 29 C -6.7397 0.1464 -4.6875 0
M  V30 30 H 5.2481 1.5369 2.9211 0
M  V30 31 H 7.3609 4.3919 4.5625 0
M  V30 32 H 3.0535 3.451 3.8745 0
M  V30 33 H 3.535 2.2398 5.0329 0
M  V30 34 H 3.1465 -0.1588 4.648 0
M  V30 35 H 1.9797 2.7787 1.7082 0
M  V30 36 H 1.7538 -1.8353 3.5016 0
M  V30 37 H 0.6052 1.12 0.5825 0
M  V30 38 H 0.2785 -0.9127 -0.5572 0
M  V30 39 H -1.1333 -0.442 0.4431 0
M  V30 40 H -0.399 -3.3324 -0.2471 0
M  V30 41 H -1.8246 -2.8073 0.6124 0
M  V30 42 H 0.455 -3.5206 -2.7717 0
M  V30 43 H -0.7554 -4.7756 -3.0997 0
M  V30 44 H -0.3807 -3.555 -4.3308 0
M  V30 45 H -4.0875 -1.8375 -5.4343 0
M  V30 46 H -5.2343 -0.107 -1.6524 0
M  V30 47 H -6.0431 -0.7832 -6.5009 0
M  V30 48 H -7.1901 0.9431 -2.7371 0
M  V30 49 H -7.6011 0.6093 -5.1624 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 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 1 18 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 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 5 6
M  V30 30 1 13 14
M  V30 31 1 21 22
M  V30 32 1 28 29
M  V30 33 1 4 30
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 7 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 16 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 17 41
M  V30 45 1 23 42
M  V30 46 1 23 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 28 48
M  V30 52 1 29 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>
DB04971

>  <SMILES>
CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1

>  <SYNONYMS>
Reglitazar; Reglixane

$$$$
DB04975
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 0.6348 2.6208 -2.6208 0
M  V30 2 C 1.0404 2.4027 -1.4834 0
M  V30 3 C 2.0913 3.2425 -0.8647 0
M  V30 4 C 0.4637 1.2848 -0.6914 0
M  V30 5 C 2.1595 3.3087 0.5288 0
M  V30 6 C 3.0068 3.9746 -1.6377 0
M  V30 7 C 0.5212 1.3591 0.709 0
M  V30 8 C -0.147 0.1875 -1.3418 0
M  V30 9 C 1.171 2.5457 1.325 0
M  V30 10 C 3.1451 4.1032 1.136 0
M  V30 11 O 3.0002 3.8867 -3.0004 0
M  V30 12 C 3.9716 4.7772 -1.0274 0
M  V30 13 C -0.0344 0.3413 1.5198 0
M  V30 14 N -0.1807 0.1037 -2.7247 0
M  V30 15 C -0.6606 -0.828 -0.5314 0
M  V30 16 O 0.8755 2.886 2.4656 0
M  V30 17 O 3.2774 4.1367 2.4944 0
M  V30 18 C 4.0412 4.8411 0.3621 0
M  V30 19 N 0.0399 0.4042 2.8996 0
M  V30 20 C -0.6086 -0.7508 0.8649 0
M  V30 21 C -0.8458 -0.9257 -3.5102 0
M  V30 22 C -0.3966 -0.6018 3.8587 0
M  V30 23 C -2.3525 -0.6706 -3.5867 0
M  V30 24 C 0.6557 -1.702 4.0055 0
M  V30 25 N -3.1315 -1.7535 -4.3169 0 CHG=1
M  V30 26 N 0.2018 -2.8989 4.8281 0 CHG=1
M  V30 27 O -2.8949 -2.9738 -3.737 0 CHG=-1
M  V30 28 C -4.6023 -1.4446 -4.2155 0
M  V30 29 C -2.7474 -1.8063 -5.7707 0
M  V30 30 O -0.3206 -2.4841 6.024 0 CHG=-1
M  V30 31 C -0.8321 -3.6992 4.0817 0
M  V30 32 C 1.3917 -3.7824 5.0963 0
M  V30 33 H 3.5965 4.5477 -3.3865 0
M  V30 34 H 4.6884 5.3411 -1.6183 0
M  V30 35 H 0.121 0.9514 -3.2204 0
M  V30 36 H -1.1247 -1.7103 -0.9675 0
M  V30 37 H 3.8692 4.8574 2.7626 0
M  V30 38 H 4.8115 5.4515 0.8258 0
M  V30 39 H 0.3249 1.3138 3.286 0
M  V30 40 H -1.0462 -1.5716 1.4252 0
M  V30 41 H -0.6109 -1.926 -3.1319 0
M  V30 42 H -0.421 -0.884 -4.5188 0
M  V30 43 H -1.3827 -0.9869 3.5853 0
M  V30 44 H -0.531 -0.1089 4.8289 0
M  V30 45 H -2.7891 -0.6271 -2.5822 0
M  V30 46 H -2.5706 0.274 -4.0989 0
M  V30 47 H 1.5369 -1.2977 4.519 0
M  V30 48 H 0.978 -2.1038 3.0384 0
M  V30 49 H -4.8667 -1.4317 -3.1546 0
M  V30 50 H -5.1448 -2.2411 -4.732 0
M  V30 51 H -4.7793 -0.473 -4.6836 0
M  V30 52 H -1.7096 -2.1393 -5.8367 0
M  V30 53 H -2.881 -0.8086 -6.1955 0
M  V30 54 H -3.4007 -2.5357 -6.2575 0
M  V30 55 H -1.728 -3.086 3.9706 0
M  V30 56 H -1.0619 -4.5826 4.6843 0
M  V30 57 H -0.4134 -3.9802 3.1124 0
M  V30 58 H 2.1198 -3.1957 5.6629 0
M  V30 59 H 1.7993 -4.1054 4.1352 0
M  V30 60 H 1.0462 -4.6333 5.6899 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 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 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 28 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 29 54
M  V30 57 1 31 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 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04975

>  <SMILES>
C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

>  <SYNONYMS>
Banoxantrone

$$$$
DB04982
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 -0.08 -1.4412 4.3284 0
M  V30 2 C 0.1156 -0.544 3.5065 0
M  V30 3 N 0.5685 -0.7734 2.2032 0
M  V30 4 C -0.1441 0.8999 3.8615 0
M  V30 5 N 0.9075 0.3048 1.4198 0
M  V30 6 C 0.9695 -2.1381 1.8155 0 CFG=1
M  V30 7 C 0.3692 0.4195 0.236 0
M  V30 8 C 0.9385 -2.4019 0.3019 0
M  V30 9 C 2.3634 -2.4605 2.3644 0
M  V30 10 C -0.6351 -0.535 -0.321 0
M  V30 11 C 0.7742 1.5952 -0.5993 0
M  V30 12 C -0.352 -1.922 -0.3079 0
M  V30 13 C -1.8416 -0.0476 -0.8413 0
M  V30 14 C 1.1625 2.7805 0.0333 0
M  V30 15 C 0.8044 1.524 -1.9959 0
M  V30 16 C -1.2807 -2.8275 -0.8413 0
M  V30 17 C -2.7274 -0.9697 -1.3533 0
M  V30 18 C 1.5498 3.8895 -0.7256 0
M  V30 19 C 1.1933 2.6394 -2.7462 0
M  V30 20 C -2.4547 -2.318 -1.3559 0
M  V30 21 O -3.939 -0.6851 -1.9014 0
M  V30 22 C 1.558 3.8332 -2.1204 0
M  V30 23 O -3.4606 -3.0488 -1.9063 0
M  V30 24 C -4.4052 -2.0091 -2.2361 0
M  V30 25 N 1.9586 4.9246 -2.8661 0
M  V30 26 H -0.5622 0.9575 4.8708 0
M  V30 27 H 0.7912 1.4657 3.8393 0
M  V30 28 H -0.8634 1.3379 3.1639 0
M  V30 29 H 0.2567 -2.8244 2.2925 0
M  V30 30 H 1.0729 -3.4748 0.1146 0
M  V30 31 H 1.775 -1.9039 -0.2061 0
M  V30 32 H 2.3947 -2.3592 3.4543 0
M  V30 33 H 2.6532 -3.4866 2.1154 0
M  V30 34 H 3.1169 -1.7816 1.95 0
M  V30 35 H -2.0848 1.0088 -0.8397 0
M  V30 36 H 1.1663 2.8515 1.1185 0
M  V30 37 H 0.5465 0.6084 -2.5206 0
M  V30 38 H -1.0995 -3.8971 -0.8466 0
M  V30 39 H 1.8485 4.7997 -0.2124 0
M  V30 40 H 1.2142 2.564 -3.8303 0
M  V30 41 H -4.6067 -2.0476 -3.3127 0
M  V30 42 H -5.3399 -2.1993 -1.6959 0
M  V30 43 H 1.9304 4.899 -3.8756 0
M  V30 44 H 2.1909 5.7984 -2.4144 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 6 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 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 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 10 12
M  V30 26 1 17 20
M  V30 27 1 19 22
M  V30 28 1 23 24
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 9 33
M  V30 37 1 9 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 16 38
M  V30 42 1 18 39
M  V30 43 1 19 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04982

>  <SMILES>
C[C@@H]1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1

>  <SYNONYMS>
Talampanel

$$$$
DB04983
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 P -0.248 1.4063 -0.4134 0 CFG=1
M  V30 2 O -0.8311 1.1846 0.9461 0
M  V30 3 O -0.7814 2.7137 -1.1378 0
M  V30 4 O 1.332 1.4699 -0.4538 0
M  V30 5 O -0.6418 0.2309 -1.4205 0
M  V30 6 P -0.6985 4.1335 -0.4323 0 CFG=2
M  V30 7 P 2.2594 1.8127 -1.6885 0 CFG=2
M  V30 8 O 0.6964 4.5324 -0.0511 0
M  V30 9 O -1.753 4.1356 0.7474 0
M  V30 10 O -1.308 5.1214 -1.5325 0
M  V30 11 O 2.1425 0.9428 -2.894 0
M  V30 12 O 3.743 1.8769 -1.0739 0
M  V30 13 O 1.9728 3.3643 -1.9636 0
M  V30 14 P -3.2719 3.7005 0.6285 0 CFG=1
M  V30 15 C 4.3565 0.6411 -0.7421 0
M  V30 16 O -3.5727 2.5458 -0.2707 0
M  V30 17 O -3.7415 3.5139 2.1517 0
M  V30 18 O -4.0397 5.0446 0.2279 0
M  V30 19 C 5.6947 0.4829 -1.4682 0 CFG=1
M  V30 20 C -3.2753 2.359 2.8404 0
M  V30 21 O 6.3064 -0.7579 -1.0304 0
M  V30 22 C 5.5621 0.4049 -2.9928 0 CFG=1
M  V30 23 C -4.3077 1.9526 3.8951 0 CFG=1
M  V30 24 C 6.3992 -1.6219 -2.175 0 CFG=2
M  V30 25 O 6.776 0.8622 -3.616 0
M  V30 26 C 5.4225 -1.088 -3.235 0 CFG=2
M  V30 27 O -5.4884 1.4696 3.2102 0
M  V30 28 C -3.8136 0.8037 4.7714 0 CFG=1
M  V30 29 N 6.196 -3.0121 -1.7616 0
M  V30 30 O 5.7962 -1.4279 -4.5731 0
M  V30 31 C -5.6041 0.0481 3.4407 0 CFG=2
M  V30 32 O -4.478 0.8054 6.0359 0
M  V30 33 C -4.2646 -0.4142 4.005 0
M  V30 34 C 4.9771 -3.401 -1.2199 0
M  V30 35 C 7.2474 -3.9043 -1.8788 0
M  V30 36 N -5.9736 -0.6531 2.2179 0
M  V30 37 O 4.0026 -2.6646 -1.0864 0
M  V30 38 N 4.8884 -4.7144 -0.8355 0
M  V30 39 C 7.1448 -5.1796 -1.4993 0
M  V30 40 C -6.4938 -1.9443 2.361 0
M  V30 41 C -5.7897 -0.093 0.9739 0
M  V30 42 C 5.8733 -5.6517 -0.9338 0
M  V30 43 O -6.6281 -2.454 3.4718 0
M  V30 44 N -6.8413 -2.6405 1.227 0
M  V30 45 C -6.1155 -0.7526 -0.1355 0
M  V30 46 O 5.7286 -6.8165 -0.5852 0
M  V30 47 C -6.675 -2.1026 0.0601 0
M  V30 48 N -7.0415 -2.8429 -1.0206 0
M  V30 49 H -1.5364 -0.1151 -1.2411 0
M  V30 50 H -0.6212 5.4684 -2.1332 0
M  V30 51 H 2.1036 3.9166 -1.1583 0
M  V30 52 H 4.5217 0.6254 0.341 0
M  V30 53 H 3.6867 -0.1964 -0.957 0
M  V30 54 H -4.9858 4.8806 0.0635 0
M  V30 55 H 6.3637 1.3037 -1.1846 0
M  V30 56 H -3.1269 1.5446 2.1262 0
M  V30 57 H -2.3173 2.6089 3.3065 0
M  V30 58 H 4.7491 0.9988 -3.4147 0
M  V30 59 H -4.6137 2.8239 4.4844 0
M  V30 60 H 7.4239 -1.5245 -2.5584 0
M  V30 61 H 6.7557 0.4768 -4.5166 0
M  V30 62 H 4.3857 -1.393 -3.0712 0
M  V30 63 H -2.7364 0.819 4.96 0
M  V30 64 H 5.537 -2.3582 -4.7055 0
M  V30 65 H -6.3987 -0.0878 4.1854 0
M  V30 66 H -4.2274 1.6163 6.5121 0
M  V30 67 H -3.5575 -0.634 3.1962 0
M  V30 68 H -4.3709 -1.3117 4.6222 0
M  V30 69 H 8.1815 -3.53 -2.2896 0
M  V30 70 H 4.0092 -5.0122 -0.4424 0
M  V30 71 H 7.9552 -5.8917 -1.5787 0
M  V30 72 H -5.3775 0.9082 0.921 0
M  V30 73 H -5.9918 -0.3446 -1.1272 0
M  V30 74 H -7.4287 -3.7623 -0.8457 0
M  V30 75 H -6.9734 -2.5172 -1.9728 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 2 14 16
M  V30 16 1 14 17
M  V30 17 1 14 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 21 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 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 1 38 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 2 41 45
M  V30 45 2 42 46
M  V30 46 2 44 47
M  V30 47 1 47 48
M  V30 48 1 24 26
M  V30 49 1 31 33
M  V30 50 1 39 42
M  V30 51 1 45 47
M  V30 52 1 5 49
M  V30 53 1 10 50
M  V30 54 1 13 51
M  V30 55 1 15 52
M  V30 56 1 15 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 22 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 25 61
M  V30 65 1 26 62
M  V30 66 1 28 63
M  V30 67 1 30 64
M  V30 68 1 31 65
M  V30 69 1 32 66
M  V30 70 1 33 67
M  V30 71 1 33 68
M  V30 72 1 35 69
M  V30 73 1 38 70
M  V30 74 1 39 71
M  V30 75 1 41 72
M  V30 76 1 45 73
M  V30 77 1 48 74
M  V30 78 1 48 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 14 19 22 23 24 26 28 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB04983

>  <SMILES>
[H]N([H])C1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)N([H])C2=O)O1

>  <SYNONYMS>


$$$$
DB05003
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 O 0.7128 0.6336 -2.8537 0
M  V30 2 C 0.426 0.4146 -1.6854 0
M  V30 3 N 0.9072 1.1372 -0.602 0
M  V30 4 N -0.4891 -0.5576 -1.2717 0
M  V30 5 C 0.263 0.7543 0.4454 0
M  V30 6 C -0.695 -0.3195 0.1399 0 CFG=2
M  V30 7 C -0.2182 -1.6264 -0.3637 0
M  V30 8 N 0.3883 1.1903 1.714 0
M  V30 9 H -1.7374 -0.1689 0.3854 0
M  V30 10 H 0.8274 -1.8911 -0.2769 0
M  V30 11 H -0.9157 -2.4475 -0.447 0
M  V30 12 H -0.1525 0.8241 2.4847 0
M  V30 13 H 1.0578 1.9263 1.9057 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 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 1 7 10
M  V30 12 1 7 11
M  V30 13 1 8 12
M  V30 14 1 8 13
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>
DB05003

>  <SMILES>
NC1=NC(=O)N2CC12

>  <SYNONYMS>


$$$$
DB05010
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 P -1.1008 1.4942 0.6289 0 CFG=2
M  V30 2 O -0.7427 2.7487 1.3636 0
M  V30 3 O -2.6602 1.5258 0.2158 0
M  V30 4 C -0.9371 0.0015 1.593 0
M  V30 5 C -0.2588 1.3013 -0.9355 0
M  V30 6 C -1.3609 -1.278 0.8826 0
M  V30 7 C 1.2557 1.1944 -0.8013 0
M  V30 8 C -1.2701 -2.4849 1.8108 0
M  V30 9 C 1.9336 1.0599 -2.1627 0
M  V30 10 N -1.6424 -3.6958 1.0908 0
M  V30 11 C 3.4436 0.9517 -2.0241 0
M  V30 12 H -2.9528 2.4102 -0.0833 0
M  V30 13 H -1.5368 0.127 2.502 0
M  V30 14 H 0.1063 -0.0882 1.9149 0
M  V30 15 H -0.65 0.4191 -1.453 0
M  V30 16 H -0.5081 2.1669 -1.5602 0
M  V30 17 H -2.3859 -1.1659 0.5095 0
M  V30 18 H -0.722 -1.4343 0.0058 0
M  V30 19 H 1.6359 2.0803 -0.2791 0
M  V30 20 H 1.5049 0.3305 -0.1745 0
M  V30 21 H -1.9333 -2.3542 2.6729 0
M  V30 22 H -0.2481 -2.5947 2.1886 0
M  V30 23 H 1.5554 0.1711 -2.6808 0
M  V30 24 H 1.691 1.9275 -2.7872 0
M  V30 25 H -1.6159 -4.4902 1.7294 0
M  V30 26 H -2.6085 -3.623 0.7724 0
M  V30 27 H 3.9087 0.8564 -3.0101 0
M  V30 28 H 3.8575 1.8407 -1.5376 0
M  V30 29 H 3.7212 0.0745 -1.4312 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 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 3 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 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 11 29
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>
DB05010

>  <SMILES>
CCCCP(O)(=O)CCCN

>  <SYNONYMS>


$$$$
DB05013
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 O -1.841 3.1232 0.9602 0
M  V30 2 C -1.5898 1.9375 0.6983 0
M  V30 3 C -0.2904 1.5216 -0.0239 0 CFG=1
M  V30 4 C -2.6062 0.8764 1.0993 0 CFG=2
M  V30 5 C 0.5766 2.7903 -0.0579 0
M  V30 6 C 0.6396 0.5836 0.8505 0 CFG=2
M  V30 7 C -0.5549 1.0441 -1.4929 0 CFG=1
M  V30 8 C -2.1498 -0.0792 2.1572 0
M  V30 9 C -3.4455 0.3995 -0.0567 0 CFG=2
M  V30 10 C 1.8473 2.5875 0.3003 0
M  V30 11 O 0.6181 -0.7876 0.4218 0
M  V30 12 C 0.2861 0.6186 2.3831 0 CFG=1
M  V30 13 C 2.0965 1.1514 0.622 0 CFG=2
M  V30 14 C -1.4076 -0.2328 -1.6412 0
M  V30 15 C -1.1211 2.1513 -2.4063 0
M  V30 16 C -0.9457 -0.2021 2.754 0
M  V30 17 C -3.6851 -1.0335 -0.547 0
M  V30 18 C -2.8681 -0.0497 -1.3798 0 CFG=1
M  V30 19 C 2.941 3.5933 0.3385 0
M  V30 20 O 1.3959 0.0621 3.1101 0
M  V30 21 O 2.7552 0.605 -0.5328 0
M  V30 22 C -0.8087 -1.2125 3.8749 0
M  V30 23 C -5.0804 -1.3488 -1.044 0
M  V30 24 C -3.0237 -2.2376 0.0776 0
M  V30 25 C 3.3405 -0.6005 -0.3377 0
M  V30 26 O 0.1162 -2.2249 3.5132 0
M  V30 27 O 3.3579 -1.2246 0.7123 0
M  V30 28 C 3.9602 -1.0551 -1.6106 0
M  V30 29 C 3.8986 -2.3441 -1.9973 0
M  V30 30 C 4.6925 -0.0134 -2.4028 0
M  V30 31 C 3.1759 -3.4691 -1.3241 0
M  V30 32 H -3.3374 1.4679 1.6794 0
M  V30 33 H 0.1872 3.7576 -0.3598 0
M  V30 34 H 0.4242 0.786 -1.9223 0
M  V30 35 H -2.957 -0.7226 2.5121 0
M  V30 36 H -4.2939 1.0813 -0.1542 0
M  V30 37 H 1.2475 -1.2703 0.9993 0
M  V30 38 H 0.1693 1.6504 2.7361 0
M  V30 39 H 2.7477 1.072 1.4986 0
M  V30 40 H -1.3158 -0.5759 -2.6815 0
M  V30 41 H -0.9948 -1.0552 -1.0656 0
M  V30 42 H -2.0453 2.58 -2.0063 0
M  V30 43 H -1.3375 1.7561 -3.4051 0
M  V30 44 H -0.4019 2.9647 -2.5432 0
M  V30 45 H -3.3495 0.3557 -2.2686 0
M  V30 46 H 3.3547 3.6666 1.3491 0
M  V30 47 H 3.7461 3.3113 -0.3468 0
M  V30 48 H 2.5843 4.5869 0.0482 0
M  V30 49 H 1.5014 0.5962 3.9193 0
M  V30 50 H -0.4672 -0.7253 4.7949 0
M  V30 51 H -1.7576 -1.7059 4.1098 0
M  V30 52 H -5.048 -2.1559 -1.7831 0
M  V30 53 H -5.7167 -1.6661 -0.2112 0
M  V30 54 H -5.5553 -0.4821 -1.5166 0
M  V30 55 H -2.9472 -3.0441 -0.6599 0
M  V30 56 H -3.6268 -2.6064 0.9144 0
M  V30 57 H -2.0176 -2.052 0.4548 0
M  V30 58 H 0.9492 -1.7548 3.3078 0
M  V30 59 H 4.4027 -2.6305 -2.919 0
M  V30 60 H 5.2795 -0.4558 -3.2148 0
M  V30 61 H 3.9905 0.6972 -2.8509 0
M  V30 62 H 5.3872 0.539 -1.7613 0
M  V30 63 H 2.6268 -4.0467 -2.0751 0
M  V30 64 H 3.8931 -4.1379 -0.8393 0
M  V30 65 H 2.4449 -3.1367 -0.5837 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 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 8 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 10 13
M  V30 32 1 12 16
M  V30 33 1 14 18
M  V30 34 1 17 18
M  V30 35 1 4 32
M  V30 36 1 5 33
M  V30 37 1 7 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 15 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 22 50
M  V30 54 1 22 51
M  V30 55 1 23 52
M  V30 56 1 23 53
M  V30 57 1 23 54
M  V30 58 1 24 55
M  V30 59 1 24 56
M  V30 60 1 24 57
M  V30 61 1 26 58
M  V30 62 1 29 59
M  V30 63 1 30 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 31 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 3 4 6 7 9 12 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05013

>  <SMILES>
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@H](O)C(CO)=C[C@@]([H])(C4=O)[C@]1([H])C2(C)C

>  <SYNONYMS>
3-Angeloylingenol; 3-Ingenyl angelate; Ingenol 3-angelate; Ingenol mebutate; Ingenol mebutato; Ingenoli mebutas; Mébutate d'ingénol; Mebutato de ingenol

$$$$
DB05015
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 -2.83 0.7271 1.3738 0
M  V30 2 O -3.6729 1.1962 2.4539 0
M  V30 3 O -3.181 -0.4568 0.6194 0
M  V30 4 N -2.6505 2.0367 0.3197 0
M  V30 5 C -1.1892 0.5285 2.0187 0
M  V30 6 C -2.0295 1.8035 -0.9365 0
M  V30 7 C -0.3324 -0.4084 1.4283 0
M  V30 8 C -0.7792 1.2843 3.1181 0
M  V30 9 C -0.6673 2.066 -1.0804 0
M  V30 10 C -2.7638 1.2885 -2.0034 0
M  V30 11 C 0.9732 -0.5625 1.9065 0
M  V30 12 C 0.51 1.114 3.616 0
M  V30 13 C -0.0369 1.818 -2.3002 0
M  V30 14 C -2.1313 1.0394 -3.2224 0
M  V30 15 C 1.3785 0.1972 3.0142 0
M  V30 16 C 1.9198 -1.5217 1.3199 0
M  V30 17 C -0.7694 1.3052 -3.3708 0
M  V30 18 C 1.9375 -1.8693 0.0234 0
M  V30 19 C 2.9537 -2.8317 -0.4638 0
M  V30 20 O 3.8399 -3.3018 0.2416 0
M  V30 21 N 2.8126 -3.1504 -1.7869 0
M  V30 22 O 3.7489 -4.0622 -2.3217 0
M  V30 23 H -3.4785 2.6314 0.3318 0
M  V30 24 H -0.6937 -1.0085 0.5962 0
M  V30 25 H -1.4531 1.9975 3.5877 0
M  V30 26 H -0.0934 2.4719 -0.2514 0
M  V30 27 H -3.821 1.0625 -1.8915 0
M  V30 28 H 0.8432 1.6927 4.4747 0
M  V30 29 H 1.0227 2.0308 -2.4169 0
M  V30 30 H -2.7011 0.6351 -4.0556 0
M  V30 31 H 2.3829 0.0849 3.4198 0
M  V30 32 H 2.655 -1.9427 2.0052 0
M  V30 33 H -0.2805 1.1155 -4.3235 0
M  V30 34 H 1.2429 -1.4588 -0.698 0
M  V30 35 H 2.0912 -2.8095 -2.4104 0
M  V30 36 H 4.305 -4.2724 -1.539 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 11 16
M  V30 16 2 13 17
M  V30 17 2 16 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 12 15
M  V30 23 1 14 17
M  V30 24 1 4 23
M  V30 25 1 7 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 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 18 34
M  V30 36 1 21 35
M  V30 37 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05015

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

>  <SYNONYMS>
Belinostat

$$$$
DB05016
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 F -0.6496 -1.6246 2.3564 0
M  V30 2 C -1.8714 -1.1055 2.5498 0
M  V30 3 C -2.3783 -0.1223 1.6922 0
M  V30 4 C -2.6122 -1.5811 3.6325 0
M  V30 5 C -1.5863 0.3586 0.5684 0
M  V30 6 C -3.6667 0.3765 1.9555 0
M  V30 7 C -3.8862 -1.0761 3.8787 0
M  V30 8 O -2.156 1.32 -0.2199 0
M  V30 9 N -0.3828 0.024 0.162 0
M  V30 10 C -4.4138 -0.097 3.0401 0
M  V30 11 N -1.2337 1.625 -1.2171 0
M  V30 12 C -0.1919 0.823 -0.943 0
M  V30 13 C 1.0383 0.783 -1.7274 0
M  V30 14 C 2.077 -0.0893 -1.3653 0
M  V30 15 C 1.207 1.6088 -2.8502 0
M  V30 16 C 3.262 -0.1344 -2.1127 0
M  V30 17 C 2.3865 1.5663 -3.5971 0
M  V30 18 C 4.3807 -1.0422 -1.7616 0
M  V30 19 C 3.412 0.6965 -3.2292 0
M  V30 20 O 5.4358 -1.1363 -2.3611 0
M  V30 21 O 4.1255 -1.7904 -0.6749 0
M  V30 22 H -2.1851 -2.3446 4.2759 0
M  V30 23 H -4.1085 1.1421 1.3196 0
M  V30 24 H -4.4659 -1.4447 4.7216 0
M  V30 25 H -5.4089 0.3006 3.2283 0
M  V30 26 H 1.9587 -0.7351 -0.4963 0
M  V30 27 H 0.4183 2.2954 -3.1546 0
M  V30 28 H 2.5045 2.2113 -4.4647 0
M  V30 29 H 4.3288 0.6682 -3.8155 0
M  V30 30 H 4.9342 -2.3318 -0.5613 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 8 11
M  V30 11 1 9 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 1 16 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 7 10
M  V30 22 2 11 12
M  V30 23 1 17 19
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 14 26
M  V30 29 1 15 27
M  V30 30 1 17 28
M  V30 31 1 19 29
M  V30 32 1 21 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05016

>  <SMILES>
OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F

>  <SYNONYMS>
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid; Ataluren

$$$$
DB05018
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 0.0783 2.4309 -1.4109 0
M  V30 2 C 0.2307 1.0167 -1.1952 0 CFG=1
M  V30 3 C 0.5291 0.7407 0.2842 0 CFG=1
M  V30 4 C -1.0569 0.3177 -1.6474 0 CFG=1
M  V30 5 O -0.4673 1.4191 1.0744 0
M  V30 6 C 0.5194 -0.7826 0.5606 0 CFG=2
M  V30 7 O -1.2091 0.479 -3.0613 0
M  V30 8 C -1.0083 -1.1718 -1.2879 0
M  V30 9 N -0.7577 -1.407 0.1423 0
M  V30 10 C 0.7649 -1.1058 2.0471 0
M  V30 11 O 1.907 -0.4089 2.5338 0
M  V30 12 H -0.4157 2.7517 -0.6282 0
M  V30 13 H 1.0696 0.6909 -1.8212 0
M  V30 14 H 1.4959 1.1905 0.5386 0
M  V30 15 H -1.9315 0.7902 -1.1836 0
M  V30 16 H -0.1 1.4667 1.9779 0
M  V30 17 H 1.341 -1.2329 -0.0128 0
M  V30 18 H -1.0091 1.4202 -3.2362 0
M  V30 19 H -0.2485 -1.6854 -1.8908 0
M  V30 20 H -1.9601 -1.6407 -1.5642 0
M  V30 21 H -1.5136 -0.9583 0.6685 0
M  V30 22 H -0.0916 -0.8179 2.6667 0
M  V30 23 H 0.9327 -2.1811 2.1756 0
M  V30 24 H 2.1182 -0.7899 3.4052 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 10 11
M  V30 11 1 8 9
M  V30 12 1 1 12
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 8 19
M  V30 20 1 8 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 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>
DB05018

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

>  <SYNONYMS>
1-Deoxygalactonojirimycin; 1-Deoxygalactostatin; Migalastat

$$$$
DB05020
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.9582 -2.6367 -0.7984 0
M  V30 2 O 1.102 -3.8416 0.0812 0
M  V30 3 O 0.3513 -2.9721 -2.2533 0
M  V30 4 O -0.0571 -1.517 -0.2422 0
M  V30 5 C 2.4682 -1.7393 -1.179 0
M  V30 6 C -0.9383 -3.5583 -2.275 0
M  V30 7 C -0.1101 -1.3767 1.163 0
M  V30 8 O 2.9581 -1.1732 0.0396 0
M  V30 9 O -1.9037 -2.5564 -2.5819 0
M  V30 10 O -0.7534 -0.1506 1.5076 0
M  V30 11 C 4.1692 -0.3921 -0.097 0
M  V30 12 C -3.1722 -3.0403 -2.6815 0
M  V30 13 C -2.1091 -0.2098 1.5826 0
M  V30 14 C 5.4346 -1.1502 -0.4231 0
M  V30 15 C 5.195 -0.6695 0.9774 0
M  V30 16 C 3.9806 1.0277 -0.5742 0
M  V30 17 O -3.4659 -4.2236 -2.5716 0
M  V30 18 C -4.1701 -1.9115 -2.9529 0
M  V30 19 O -2.7724 -1.2221 1.3969 0
M  V30 20 C -2.699 1.1662 1.9051 0
M  V30 21 N 3.1906 1.8175 0.3507 0
M  V30 22 C -5.5761 -2.5034 -3.1393 0
M  V30 23 C -4.1848 -0.9509 -1.7575 0
M  V30 24 C -3.7705 -1.165 -4.2329 0
M  V30 25 C -2.4711 2.1004 0.7103 0
M  V30 26 C -4.2095 1.0284 2.1552 0
M  V30 27 C -2.0388 1.7399 3.1667 0
M  V30 28 C 3.6769 2.6419 1.3261 0
M  V30 29 C 1.8248 1.9126 0.3731 0
M  V30 30 N 4.959 2.871 1.652 0
M  V30 31 C 2.5515 3.1976 1.9107 0
M  V30 32 N 1.4046 2.742 1.3069 0
M  V30 33 C 5.0738 3.7387 2.6704 0
M  V30 34 C 2.7873 4.0821 2.9531 0
M  V30 35 N 4.0668 4.3456 3.3266 0
M  V30 36 N 6.3372 4.0406 3.0872 0
M  V30 37 H 3.2052 -2.4254 -1.6056 0
M  V30 38 H 2.2505 -0.9429 -1.8965 0
M  V30 39 H -1.1712 -4.0298 -1.3131 0
M  V30 40 H -0.9324 -4.3215 -3.0606 0
M  V30 41 H 0.9014 -1.3293 1.576 0
M  V30 42 H -0.6102 -2.242 1.6134 0
M  V30 43 H 6.2081 -0.6541 -0.9984 0
M  V30 44 H 5.3841 -2.2201 -0.5899 0
M  V30 45 H 5.8041 0.1485 1.3459 0
M  V30 46 H 4.949 -1.4042 1.7364 0
M  V30 47 H 3.468 1.0449 -1.5422 0
M  V30 48 H 4.9418 1.5364 -0.7138 0
M  V30 49 H -5.8991 -3.0507 -2.2459 0
M  V30 50 H -6.3155 -1.7187 -3.3353 0
M  V30 51 H -5.6024 -3.2063 -3.98 0
M  V30 52 H -4.4504 -1.478 -0.8342 0
M  V30 53 H -3.2031 -0.4906 -1.5988 0
M  V30 54 H -4.9102 -0.1431 -1.9048 0
M  V30 55 H -3.6932 -1.8536 -5.0821 0
M  V30 56 H -2.7984 -0.6705 -4.126 0
M  V30 57 H -4.5058 -0.3937 -4.4883 0
M  V30 58 H -2.9181 1.6904 -0.2022 0
M  V30 59 H -2.9126 3.0873 0.8884 0
M  V30 60 H -1.4043 2.2449 0.51 0
M  V30 61 H -4.7243 0.6273 1.2743 0
M  V30 62 H -4.4125 0.3477 2.9901 0
M  V30 63 H -4.6635 1.9968 2.3937 0
M  V30 64 H -0.9688 1.9225 3.0176 0
M  V30 65 H -2.1358 1.0474 4.0108 0
M  V30 66 H -2.4969 2.6925 3.4559 0
M  V30 67 H 1.1874 1.3585 -0.3044 0
M  V30 68 H 1.997 4.5846 3.4943 0
M  V30 69 H 6.4319 4.685 3.8528 0
M  V30 70 H 7.1129 3.6031 2.6248 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 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 11 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 13 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 21 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 14 15
M  V30 37 1 31 32
M  V30 38 1 34 35
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 6 40
M  V30 43 1 7 41
M  V30 44 1 7 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 16 48
M  V30 51 1 22 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 23 54
M  V30 57 1 24 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 25 58
M  V30 61 1 25 59
M  V30 62 1 25 60
M  V30 63 1 26 61
M  V30 64 1 26 62
M  V30 65 1 26 63
M  V30 66 1 27 64
M  V30 67 1 27 65
M  V30 68 1 27 66
M  V30 69 1 29 67
M  V30 70 1 34 68
M  V30 71 1 36 69
M  V30 72 1 36 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05020

>  <SMILES>
CC(C)(C)C(=O)OCOP(=O)(COC1(CN2C=NC3=CN=C(N)N=C23)CC1)OCOC(=O)C(C)(C)C

>  <SYNONYMS>


$$$$
DB05022
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 0.7944 -1.7484 1.3509 0
M  V30 2 C 0.7361 -0.9065 0.4587 0
M  V30 3 N -0.3804 -0.7108 -0.3528 0
M  V30 4 C 1.9007 -0.024 0.2211 0
M  V30 5 C -0.5082 0.3036 -1.3011 0
M  V30 6 C -1.5342 -1.5896 -0.1495 0
M  V30 7 C 1.8261 0.9744 -0.7535 0
M  V30 8 C 3.0664 -0.2012 0.9802 0
M  V30 9 O -1.5364 0.5157 -1.9395 0
M  V30 10 C 0.6707 1.1716 -1.518 0
M  V30 11 C -2.5208 -0.9988 0.8786 0
M  V30 12 C 2.9464 1.8091 -0.9662 0
M  V30 13 C 4.1785 0.6115 0.7737 0
M  V30 14 C 0.616 2.183 -2.4859 0
M  V30 15 N -3.6992 -1.8518 1.1385 0
M  V30 16 C 4.1067 1.6142 -0.1963 0
M  V30 17 C 2.8778 2.8183 -1.9409 0
M  V30 18 N 5.3221 0.4432 1.5298 0
M  V30 19 C 1.7199 3.0044 -2.6962 0
M  V30 20 C -4.6081 -1.8815 -0.0106 0
M  V30 21 C -4.4171 -1.3621 2.3191 0
M  V30 22 H -1.1897 -2.5724 0.1936 0
M  V30 23 H -2.0262 -1.7392 -1.1163 0
M  V30 24 H 3.1007 -0.983 1.7365 0
M  V30 25 H -1.9658 -0.8655 1.8171 0
M  V30 26 H -2.8351 0.0061 0.5662 0
M  V30 27 H -0.2858 2.3318 -3.0771 0
M  V30 28 H 4.9702 2.2571 -0.3557 0
M  V30 29 H 3.7308 3.471 -2.1189 0
M  V30 30 H 6.1424 1.0118 1.3703 0
M  V30 31 H 5.3809 -0.2962 2.2181 0
M  V30 32 H 1.679 3.7897 -3.4476 0
M  V30 33 H -4.1339 -2.3463 -0.8802 0
M  V30 34 H -4.9506 -0.8796 -0.2938 0
M  V30 35 H -5.4898 -2.4931 0.2138 0
M  V30 36 H -4.7821 -0.3371 2.1859 0
M  V30 37 H -3.769 -1.3867 3.2024 0
M  V30 38 H -5.2735 -2.0075 2.5449 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 1 6 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 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 7 10
M  V30 22 2 13 16
M  V30 23 1 17 19
M  V30 24 1 6 22
M  V30 25 1 6 23
M  V30 26 1 8 24
M  V30 27 1 11 25
M  V30 28 1 11 26
M  V30 29 1 14 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05022

>  <SMILES>
CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23

>  <SYNONYMS>


$$$$
DB05025
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 Cl 3.0458 -2.7249 -1.6823 0
M  V30 2 C 1.7534 -2.0891 -2.6565 0
M  V30 3 N 0.7824 -1.4055 -2.1205 0
M  V30 4 C 1.7282 -2.3081 -4.1357 0
M  V30 5 O 0.914 -1.2768 -0.7281 0
M  V30 6 C 0.6895 -1.7473 -4.8838 0
M  V30 7 C 2.7108 -3.0557 -4.7925 0
M  V30 8 C -0.2363 -0.5928 -0.2199 0
M  V30 9 N 0.617 -1.9144 -6.2527 0 CHG=1
M  V30 10 C 2.6471 -3.2325 -6.1723 0
M  V30 11 C -0.0674 -0.3758 1.2858 0 CFG=2
M  V30 12 O -0.3276 -1.3966 -6.9201 0 CHG=-1
M  V30 13 C 1.5987 -2.6576 -6.8849 0
M  V30 14 O -0.247 -1.6187 1.9845 0
M  V30 15 C -1.109 0.6333 1.816 0
M  V30 16 N -1.1028 0.7096 3.2964 0
M  V30 17 C -2.3248 1.3552 3.8088 0
M  V30 18 C 0.0905 1.3743 3.8492 0
M  V30 19 C -2.3806 2.8652 3.5639 0
M  V30 20 C 0.1321 2.8872 3.6176 0
M  V30 21 C -1.1416 3.5601 4.1179 0
M  V30 22 H -0.122 -1.1543 -4.4882 0
M  V30 23 H 3.5359 -3.5128 -4.2504 0
M  V30 24 H -1.1238 -1.2025 -0.4261 0
M  V30 25 H -0.323 0.3704 -0.7359 0
M  V30 26 H 3.4056 -3.8127 -6.6918 0
M  V30 27 H 0.9533 -0.0375 1.4915 0
M  V30 28 H 1.4576 -2.7335 -7.9526 0
M  V30 29 H -0.4813 -1.3553 2.8985 0
M  V30 30 H -0.9641 1.6121 1.3461 0
M  V30 31 H -2.0965 0.2686 1.5025 0
M  V30 32 H -2.3859 1.1674 4.8891 0
M  V30 33 H -3.2153 0.8771 3.3825 0
M  V30 34 H 1.0089 0.9176 3.4664 0
M  V30 35 H 0.1121 1.1848 4.9309 0
M  V30 36 H -3.2762 3.2811 4.0396 0
M  V30 37 H -2.4702 3.0708 2.4906 0
M  V30 38 H 0.2701 3.1041 2.552 0
M  V30 39 H 0.9975 3.3134 4.138 0
M  V30 40 H -1.1447 4.6184 3.8345 0
M  V30 41 H -1.1647 3.5223 5.2142 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 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 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 10 13
M  V30 22 1 20 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 8 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 15 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 17 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 20 38
M  V30 40 1 20 39
M  V30 41 1 21 40
M  V30 42 1 21 41
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>
DB05025

>  <SMILES>
O[C@@H](CON=C(Cl)C1=C[N+]([O-])=CC=C1)CN1CCCCC1

>  <SYNONYMS>


$$$$
DB05035
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 Br -0.5684 2.6817 0.3247 0
M  V30 2 C -0.862 1.1829 -0.8035 0
M  V30 3 C -1.1146 -0.0932 -0.289 0
M  V30 4 C -0.8364 1.3922 -2.1863 0
M  V30 5 O -1.1742 -0.3053 1.067 0
M  V30 6 C -1.3963 -1.1423 -1.1711 0
M  V30 7 C -1.0716 0.3318 -3.0681 0
M  V30 8 C 0.0102 -0.5265 1.7411 0
M  V30 9 Br -1.8303 -2.88 -0.5392 0
M  V30 10 C -1.3678 -0.9323 -2.5542 0
M  V30 11 N -1.0451 0.618 -4.4478 0
M  V30 12 C -0.0711 -0.404 3.1329 0
M  V30 13 C 1.2256 -0.8716 1.1495 0
M  V30 14 C -0.8288 -0.2831 -5.4723 0
M  V30 15 C 1.0532 -0.6056 3.9541 0
M  V30 16 C 2.3527 -1.0783 1.947 0
M  V30 17 O -0.5999 -1.4818 -5.3129 0
M  V30 18 C -0.9642 0.2657 -6.8757 0
M  V30 19 C 2.2623 -0.9437 3.3337 0
M  V30 20 C 0.9463 -0.4594 5.464 0
M  V30 21 C -0.5995 1.7008 -7.0756 0
M  V30 22 O 3.3734 -1.1481 4.103 0
M  V30 23 C -0.0263 -1.4816 6.0595 0
M  V30 24 C 0.5506 0.9654 5.8631 0
M  V30 25 O -0.507 2.557 -6.2093 0
M  V30 26 O -0.4249 2.0153 -8.3733 0
M  V30 27 H -0.6282 2.3874 -2.5733 0
M  V30 28 H -1.5947 -1.7625 -3.2176 0
M  V30 29 H -1.0617 1.6068 -4.7009 0
M  V30 30 H -1.0297 -0.1419 3.5759 0
M  V30 31 H 1.3232 -0.9947 0.0757 0
M  V30 32 H 3.2902 -1.3464 1.4696 0
M  V30 33 H -2.0049 0.1299 -7.1884 0
M  V30 34 H -0.3149 -0.338 -7.5205 0
M  V30 35 H 1.9238 -0.6528 5.9216 0
M  V30 36 H 4.117 -1.3847 3.5257 0
M  V30 37 H -1.054 -1.3201 5.7165 0
M  V30 38 H 0.2617 -2.5021 5.7836 0
M  V30 39 H -0.0285 -1.4181 7.1531 0
M  V30 40 H -0.4536 1.2272 5.5127 0
M  V30 41 H 0.56 1.0758 6.953 0
M  V30 42 H 1.2514 1.6972 5.4462 0
M  V30 43 H -0.2122 2.9728 -8.3856 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 11 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 15 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 21 26
M  V30 26 1 7 10
M  V30 27 1 16 19
M  V30 28 1 4 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 16 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 20 35
M  V30 37 1 22 36
M  V30 38 1 23 37
M  V30 39 1 23 38
M  V30 40 1 23 39
M  V30 41 1 24 40
M  V30 42 1 24 41
M  V30 43 1 24 42
M  V30 44 1 26 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05035

>  <SMILES>
CC(C)C1=C(O)C=CC(OC2=C(Br)C=C(NC(=O)CC(O)=O)C=C2Br)=C1

>  <SYNONYMS>
Eprotirome

$$$$
DB05038
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.622 -1.2163 -1.4597 0
M  V30 2 C -2.9945 -0.5766 -0.6026 0
M  V30 3 C -3.5434 -1.2634 0.4947 0
M  V30 4 C -3.539 0.6721 -0.9978 0
M  V30 5 S -2.9368 -2.8486 1.0161 0
M  V30 6 C -4.6213 -0.7218 1.2067 0
M  V30 7 C -4.6192 1.1972 -0.2584 0
M  V30 8 C -3.0346 1.4169 -2.2169 0
M  V30 9 O -3.7315 -3.2925 2.1446 0
M  V30 10 O -2.7983 -3.7015 -0.1427 0
M  V30 11 N -1.3894 -2.4961 1.6268 0
M  V30 12 C -5.1498 0.5083 0.8337 0
M  V30 13 Cl -5.3437 2.724 -0.635 0
M  V30 14 O -3.9914 1.3707 -3.2866 0
M  V30 15 C -1.3462 -1.6534 2.8766 0 CFG=2
M  V30 16 C -0.5286 -3.6842 1.8514 0
M  V30 17 C -3.6247 0.4498 -4.2455 0
M  V30 18 C -0.9141 -0.2209 2.5633 0
M  V30 19 C -0.331 -2.3423 3.7925 0
M  V30 20 C 0.5016 -3.1964 2.8542 0
M  V30 21 C -4.0703 -0.8779 -4.1666 0
M  V30 22 C -2.8458 0.9237 -5.3051 0
M  V30 23 O -1.1497 0.7153 3.3228 0
M  V30 24 N -0.1956 -0.0812 1.3978 0
M  V30 25 N -4.8591 -1.2777 -3.1432 0
M  V30 26 C -3.6512 -1.7715 -5.1799 0
M  V30 27 C -2.4476 0.0482 -6.3017 0
M  V30 28 C 0.3363 1.1861 0.9507 0
M  V30 29 C -5.2481 -2.5682 -3.0708 0
M  V30 30 C -4.0671 -3.1219 -5.0848 0
M  V30 31 C -2.8399 -1.2876 -6.2354 0
M  V30 32 C 1.6677 1.5018 1.6215 0
M  V30 33 C -4.8709 -3.5125 -4.0104 0
M  V30 34 C -6.113 -2.9617 -1.9117 0
M  V30 35 C -3.6681 -4.1578 -6.1008 0
M  V30 36 C 2.1912 2.8632 1.1781 0
M  V30 37 N 3.4739 3.1627 1.7818 0
M  V30 38 C 4.6528 2.7094 1.2279 0
M  V30 39 O 4.6991 2.0045 0.226 0
M  V30 40 C 5.9093 3.0857 1.9334 0
M  V30 41 C 6.0227 4.2687 2.6764 0
M  V30 42 C 7.0156 2.233 1.8147 0
M  V30 43 C 7.2271 4.581 3.3164 0
M  V30 44 C 8.2194 2.5448 2.4525 0
M  V30 45 C 8.3223 3.7166 3.2083 0
M  V30 46 C 9.6045 4.0539 3.8799 0
M  V30 47 N 9.6453 4.5781 5.0632 0
M  V30 48 N 10.7848 3.8213 3.2579 0
M  V30 49 H -5.0619 -1.248 2.0517 0
M  V30 50 H -2.8947 2.4732 -1.9547 0
M  V30 51 H -2.0361 1.1034 -2.5419 0
M  V30 52 H -5.9859 0.924 1.3927 0
M  V30 53 H -2.3201 -1.5992 3.3738 0
M  V30 54 H -0.0574 -4.0041 0.9182 0
M  V30 55 H -1.1078 -4.5128 2.2741 0
M  V30 56 H 0.2853 -1.646 4.3696 0
M  V30 57 H -0.8599 -2.9908 4.502 0
M  V30 58 H 1.2615 -2.5826 2.3563 0
M  V30 59 H 1.007 -4.0185 3.3683 0
M  V30 60 H -2.5557 1.9695 -5.3442 0
M  V30 61 H -0.0949 -0.9089 0.8139 0
M  V30 62 H -1.8359 0.399 -7.1285 0
M  V30 63 H -0.3989 1.97 1.1646 0
M  V30 64 H 0.4586 1.1212 -0.1354 0
M  V30 65 H -2.5081 -1.9539 -7.0283 0
M  V30 66 H 2.3951 0.7161 1.3814 0
M  V30 67 H 1.5575 1.489 2.7133 0
M  V30 68 H -5.2002 -4.5418 -3.9046 0
M  V30 69 H -5.5945 -3.6917 -1.283 0
M  V30 70 H -7.0512 -3.3971 -2.2695 0
M  V30 71 H -6.3581 -2.0912 -1.295 0
M  V30 72 H -4.0416 -3.8824 -7.0924 0
M  V30 73 H -4.0827 -5.1421 -5.8574 0
M  V30 74 H -2.5787 -4.2608 -6.132 0
M  V30 75 H 2.2943 2.8996 0.0877 0
M  V30 76 H 1.5007 3.6576 1.4811 0
M  V30 77 H 3.4787 3.6449 2.6699 0
M  V30 78 H 5.1997 4.9749 2.74 0
M  V30 79 H 6.9385 1.319 1.228 0
M  V30 80 H 7.3145 5.5145 3.8678 0
M  V30 81 H 9.0608 1.8619 2.3698 0
M  V30 82 H 8.7065 4.6772 5.4587 0
M  V30 83 H 10.8617 3.5186 2.2983 0
M  V30 84 H 11.6263 4.0842 3.7552 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 2 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 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 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 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 29 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 2 43 45
M  V30 45 1 45 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 48 1 7 12
M  V30 49 1 19 20
M  V30 50 2 27 31
M  V30 51 1 30 33
M  V30 52 1 44 45
M  V30 53 1 6 49
M  V30 54 1 8 50
M  V30 55 1 8 51
M  V30 56 1 12 52
M  V30 57 1 15 53
M  V30 58 1 16 54
M  V30 59 1 16 55
M  V30 60 1 19 56
M  V30 61 1 19 57
M  V30 62 1 20 58
M  V30 63 1 20 59
M  V30 64 1 22 60
M  V30 65 1 24 61
M  V30 66 1 27 62
M  V30 67 1 28 63
M  V30 68 1 28 64
M  V30 69 1 31 65
M  V30 70 1 32 66
M  V30 71 1 32 67
M  V30 72 1 33 68
M  V30 73 1 34 69
M  V30 74 1 34 70
M  V30 75 1 34 71
M  V30 76 1 35 72
M  V30 77 1 35 73
M  V30 78 1 35 74
M  V30 79 1 36 75
M  V30 80 1 36 76
M  V30 81 1 37 77
M  V30 82 1 41 78
M  V30 83 1 42 79
M  V30 84 1 43 80
M  V30 85 1 44 81
M  V30 86 1 47 82
M  V30 87 1 48 83
M  V30 88 1 48 84
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>
DB05038

>  <SMILES>
CC1=CC(C)=C2C=CC=C(OCC3=C(Cl)C=CC(=C3Cl)S(=O)(=O)N3CCC[C@H]3C(=O)NCCCNC(=O)C3=CC=C(C=C3)C(N)=N)C2=N1

>  <SYNONYMS>


$$$$
DB05039
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 0.7952 -3.662 7.7341 0
M  V30 2 C 1.1452 -3.2844 6.6221 0
M  V30 3 N 1.7374 -4.119 5.7192 0
M  V30 4 C 0.9319 -1.8874 6.1907 0
M  V30 5 C 2.135 -3.722 4.4301 0
M  V30 6 C 1.2635 -1.4803 4.9585 0
M  V30 7 C 2.7502 -4.646 3.5827 0
M  V30 8 C 1.8782 -2.4053 3.9913 0
M  V30 9 O 3.0846 -5.9023 4.0033 0
M  V30 10 C 3.0632 -4.3045 2.278 0
M  V30 11 C 2.2188 -2.0378 2.6679 0
M  V30 12 C 2.7955 -3.0129 1.8248 0
M  V30 13 C 1.9414 -0.6515 2.1085 0 CFG=1
M  V30 14 O 2.8453 -0.3479 1.0365 0
M  V30 15 C 0.4848 -0.5297 1.5946 0
M  V30 16 N 0.2662 0.7738 0.9378 0
M  V30 17 C -1.1741 1.083 0.7607 0
M  V30 18 C -1.32 2.5418 0.2463 0
M  V30 19 C -1.8813 0.2079 -0.3099 0
M  V30 20 C -1.3937 2.3471 -1.2371 0
M  V30 21 C -1.7114 1.0283 -1.5511 0
M  V30 22 C -1.2271 3.2948 -2.2312 0
M  V30 23 C -1.8728 0.6294 -2.8661 0
M  V30 24 C -1.3657 2.9138 -3.5807 0
M  V30 25 C -1.7026 1.5708 -3.9007 0
M  V30 26 C -1.18 3.9837 -4.6349 0
M  V30 27 C -1.8659 1.0861 -5.3251 0
M  V30 28 C -2.4793 4.7169 -4.9355 0
M  V30 29 C -0.5591 0.5565 -5.8972 0
M  V30 30 H 1.7937 -5.0876 5.9985 0
M  V30 31 H 0.4813 -1.2248 6.9192 0
M  V30 32 H 1.0808 -0.4496 4.6815 0
M  V30 33 H 3.3887 -5.8193 4.923 0
M  V30 34 H 3.5286 -5.0301 1.6171 0
M  V30 35 H 3.0562 -2.7593 0.7975 0
M  V30 36 H 2.1435 0.1035 2.876 0
M  V30 37 H 2.6357 0.5729 0.795 0
M  V30 38 H 0.2853 -1.331 0.8737 0
M  V30 39 H -0.2059 -0.6583 2.4361 0
M  V30 40 H 0.687 0.7392 0.004 0
M  V30 41 H -1.6676 0.9905 1.7356 0
M  V30 42 H -2.2555 2.9844 0.6067 0
M  V30 43 H -0.4818 3.1813 0.5416 0
M  V30 44 H -2.948 0.1113 -0.0779 0
M  V30 45 H -1.4483 -0.7896 -0.4153 0
M  V30 46 H -0.9915 4.3224 -1.9672 0
M  V30 47 H -2.1292 -0.4019 -3.0934 0
M  V30 48 H -0.7663 3.5564 -5.5539 0
M  V30 49 H -0.428 4.7055 -4.2913 0
M  V30 50 H -2.2628 1.8817 -5.9639 0
M  V30 51 H -2.6226 0.2917 -5.3544 0
M  V30 52 H -2.3128 5.4819 -5.7005 0
M  V30 53 H -2.8709 5.2133 -4.041 0
M  V30 54 H -3.2511 4.0325 -5.3023 0
M  V30 55 H -0.7085 0.2146 -6.9262 0
M  V30 56 H -0.1835 -0.2892 -5.3113 0
M  V30 57 H 0.2175 1.3281 -5.9054 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 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 21 23
M  V30 23 2 22 24
M  V30 24 2 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 6 8
M  V30 30 1 11 12
M  V30 31 2 20 21
M  V30 32 1 24 25
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 12 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 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 22 46
M  V30 50 1 23 47
M  V30 51 1 26 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 58 1 29 55
M  V30 59 1 29 56
M  V30 60 1 29 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>
DB05039

>  <SMILES>
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

>  <SYNONYMS>
Indacaterol

$$$$
DB05047
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 O 1.2986 0.2434 -2.1109 0
M  V30 2 C 0.6111 0.2518 -1.0938 0
M  V30 3 N -0.7732 0.1862 -1.0957 0
M  V30 4 C 1.3241 0.338 0.1993 0
M  V30 5 C -1.6411 -0.0197 0.0711 0
M  V30 6 C -1.4952 0.298 -2.3656 0
M  V30 7 C 1.0692 1.4397 1.0424 0
M  V30 8 C 2.2866 -0.6725 0.4877 0
M  V30 9 C -2.6486 -1.1467 -0.1928 0
M  V30 10 C -2.4942 -0.8497 -2.5298 0
M  V30 11 C 1.825 1.4353 2.2268 0
M  V30 12 C 3.0511 -0.6856 1.6703 0
M  V30 13 O -3.3844 -0.9184 -1.4032 0
M  V30 14 N 1.8143 2.3122 3.2373 0
M  V30 15 C 2.7964 0.3923 2.5383 0
M  V30 16 O 2.7439 1.845 4.1523 0
M  V30 17 N 3.3413 0.6696 3.7279 0
M  V30 18 H -2.172 0.9251 0.234 0
M  V30 19 H -1.0646 -0.2566 0.9677 0
M  V30 20 H -0.8095 0.3302 -3.2174 0
M  V30 21 H -2.0329 1.253 -2.3284 0
M  V30 22 H 0.3644 2.2241 0.801 0
M  V30 23 H 2.4438 -1.4672 -0.2438 0
M  V30 24 H -3.3678 -1.2043 0.6302 0
M  V30 25 H -2.1416 -2.1164 -0.2635 0
M  V30 26 H -1.9786 -1.8114 -2.6358 0
M  V30 27 H -3.1023 -0.6924 -3.4259 0
M  V30 28 H 3.7807 -1.4538 1.8914 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 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 1 14 16
M  V30 16 2 15 17
M  V30 17 1 10 13
M  V30 18 1 12 15
M  V30 19 1 16 17
M  V30 20 1 5 18
M  V30 21 1 5 19
M  V30 22 1 6 20
M  V30 23 1 6 21
M  V30 24 1 7 22
M  V30 25 1 8 23
M  V30 26 1 9 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 12 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05047

>  <SMILES>
O=C(N1CCOCC1)C1=CC2=NON=C2C=C1

>  <SYNONYMS>


$$$$
DB05048
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2734 4.7819 1.7513 0
M  V30 2 C 1.1156 3.6777 2.2793 0
M  V30 3 C 0.3826 3.4422 3.6496 0 CFG=2
M  V30 4 C 1.6517 2.4196 1.6059 0
M  V30 5 C 1.0283 2.3492 4.6033 0
M  V30 6 C -0.7859 2.4237 3.4605 0
M  V30 7 C 1.1027 1.1123 2.2309 0 CFG=1
M  V30 8 C 0.3448 1.3479 3.5697 0 CFG=1
M  V30 9 C 0.4554 2.298 6.0363 0
M  V30 10 C 2.5533 2.3385 4.7346 0
M  V30 11 C 0.253 0.2159 1.3305 0
M  V30 12 C -0.6459 0.6647 0.3499 0
M  V30 13 C 0.3255 -1.177 1.5049 0
M  V30 14 O -0.8494 2.0462 0.1541 0
M  V30 15 C -1.4492 -0.2252 -0.3893 0
M  V30 16 O 1.1732 -1.6808 2.4581 0
M  V30 17 C -0.4457 -2.07 0.7497 0
M  V30 18 C -0.6565 2.5306 -1.1314 0
M  V30 19 C -1.3537 -1.6122 -0.2189 0
M  V30 20 O -0.267 1.9029 -2.1054 0
M  V30 21 C -0.973 3.9701 -1.2144 0
M  V30 22 C -2.1914 -2.6113 -1.0388 0
M  V30 23 C -1.4824 4.693 -0.2084 0
M  V30 24 C -1.2772 -3.6321 -1.7874 0
M  V30 25 C -3.0989 -3.4034 -0.0641 0
M  V30 26 C -3.1374 -1.9425 -2.0652 0
M  V30 27 C -1.7418 6.1194 -0.4187 0
M  V30 28 C -0.3089 -3.0139 -2.8072 0
M  V30 29 O -1.5576 6.7606 -1.4345 0
M  V30 30 O -2.2554 6.6635 0.6948 0
M  V30 31 C 0.5789 -4.0874 -3.4431 0
M  V30 32 C 1.5442 -3.4786 -4.4616 0
M  V30 33 C 2.4313 -4.5494 -5.0956 0
M  V30 34 C 3.3926 -3.9482 -6.1084 0
M  V30 35 H 0.098 4.3768 4.1431 0
M  V30 36 H 1.4967 2.4786 0.5276 0
M  V30 37 H 2.741 2.4454 1.7299 0
M  V30 38 H -1.3341 2.4904 2.5206 0
M  V30 39 H -1.5428 2.4113 4.2508 0
M  V30 40 H 2.0077 0.5363 2.4694 0
M  V30 41 H 0.0221 0.4068 4.0321 0
M  V30 42 H -0.6359 2.2914 6.0784 0
M  V30 43 H 0.7992 1.3943 6.5522 0
M  V30 44 H 0.7926 3.166 6.614 0
M  V30 45 H 2.8924 3.1806 5.3487 0
M  V30 46 H 3.0842 2.4127 3.7879 0
M  V30 47 H 2.8902 1.4144 5.2176 0
M  V30 48 H -2.1458 0.1968 -1.108 0
M  V30 49 H 1.1432 -2.6511 2.4278 0
M  V30 50 H -0.3438 -3.1375 0.925 0
M  V30 51 H -0.7589 4.4157 -2.1817 0
M  V30 52 H -1.7088 4.2918 0.7699 0
M  V30 53 H -0.6962 -4.2182 -1.0638 0
M  V30 54 H -1.9117 -4.3601 -2.3118 0
M  V30 55 H -3.7404 -2.7293 0.5162 0
M  V30 56 H -2.5195 -3.9996 0.6495 0
M  V30 57 H -3.7509 -4.0976 -0.6073 0
M  V30 58 H -3.6858 -2.6955 -2.6435 0
M  V30 59 H -3.8848 -1.3118 -1.5686 0
M  V30 60 H -2.5979 -1.3127 -2.7802 0
M  V30 61 H 0.3274 -2.2653 -2.3224 0
M  V30 62 H -0.8691 -2.5032 -3.5977 0
M  V30 63 H -2.3648 7.61 0.4656 0
M  V30 64 H -0.0494 -4.8392 -3.9359 0
M  V30 65 H 1.1487 -4.6035 -2.6609 0
M  V30 66 H 2.1718 -2.726 -3.9687 0
M  V30 67 H 0.9751 -2.9621 -5.2442 0
M  V30 68 H 3.0054 -5.066 -4.3176 0
M  V30 69 H 1.8088 -5.3021 -5.5933 0
M  V30 70 H 4.0171 -4.7313 -6.5493 0
M  V30 71 H 2.8489 -3.451 -6.9181 0
M  V30 72 H 4.0521 -3.2137 -5.6353 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 5 10
M  V30 10 1 7 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 1 13 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 18 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 6 8
M  V30 35 1 7 8
M  V30 36 1 17 19
M  V30 37 1 3 35
M  V30 38 1 4 36
M  V30 39 1 4 37
M  V30 40 1 6 38
M  V30 41 1 6 39
M  V30 42 1 7 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 9 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 10 46
M  V30 49 1 10 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 17 50
M  V30 53 1 21 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 25 56
M  V30 59 1 25 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 26 60
M  V30 63 1 28 61
M  V30 64 1 28 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 72 1 34 70
M  V30 73 1 34 71
M  V30 74 1 34 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05048

>  <SMILES>
[H][C@]12C[C@]([H])(C(=O)C[C@@H]1C1=C(O)C=C(C=C1OC(=O)\C=C\C(O)=O)C(C)(C)CCCCCC)C2(C)C

>  <SYNONYMS>


$$$$
DB05053
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.7705 2.1647 3.8508 0
M  V30 2 C 2.808 0.7617 4.0414 0
M  V30 3 C 3.0272 2.4638 2.3347 0
M  V30 4 N 1.9697 0.5227 3.0681 0
M  V30 5 N 2.9203 -0.0223 5.1166 0
M  V30 6 C 2.0551 1.5129 2.1003 0
M  V30 7 C 3.4195 3.6149 1.5584 0
M  V30 8 C 1.092 1.4397 0.8626 0
M  V30 9 O 2.7009 4.6144 1.4998 0
M  V30 10 C 4.7734 3.5836 0.8021 0
M  V30 11 O 0.2025 0.414 0.6883 0
M  V30 12 C 0.9674 2.3238 -0.1911 0
M  V30 13 C 4.6099 4.3766 -0.5105 0
M  V30 14 C 5.8413 4.2746 1.6614 0
M  V30 15 C 5.2335 2.1637 0.435 0
M  V30 16 C -0.4787 0.6371 -0.4726 0
M  V30 17 C -0.0385 1.8099 -1.0467 0
M  V30 18 P -1.7365 -0.4071 -1.1013 0
M  V30 19 O -2.4394 0.2702 -2.2439 0
M  V30 20 N -2.7461 -0.8579 0.1041 0
M  V30 21 N -1.1741 -1.8866 -1.5112 0
M  V30 22 C -3.8695 -0.0364 0.5949 0
M  V30 23 C -0.1457 -2.1491 -2.5371 0
M  V30 24 C -4.2776 -0.6023 1.9807 0
M  V30 25 C -5.0455 -0.1634 -0.3808 0
M  V30 26 C -3.4748 1.429 0.8047 0
M  V30 27 C -0.3373 -3.617 -3.0057 0
M  V30 28 C 1.2428 -1.9818 -1.9094 0
M  V30 29 C -0.3 -1.2618 -3.7766 0
M  V30 30 O -3.5675 -1.3484 2.649 0
M  V30 31 O -5.4885 -0.1255 2.386 0
M  V30 32 O -1.3612 -4.2661 -2.8108 0
M  V30 33 O 0.7413 -4.0718 -3.7034 0
M  V30 34 C -5.9071 -0.5952 3.6727 0
M  V30 35 C 0.6098 -5.4152 -4.1825 0
M  V30 36 C -7.2662 0.0049 3.9752 0
M  V30 37 C 1.8839 -5.7804 -4.9185 0
M  V30 38 H 2.3236 -0.836 5.2016 0
M  V30 39 H 3.5568 0.1765 5.8753 0
M  V30 40 H 1.5063 3.2475 -0.3379 0
M  V30 41 H 4.3364 5.4209 -0.32 0
M  V30 42 H 5.5391 4.3821 -1.0915 0
M  V30 43 H 3.8241 3.9416 -1.1383 0
M  V30 44 H 5.5166 5.2752 1.9692 0
M  V30 45 H 6.0563 3.7086 2.5731 0
M  V30 46 H 6.7835 4.3815 1.1124 0
M  V30 47 H 4.4603 1.6293 -0.1283 0
M  V30 48 H 5.4724 1.5661 1.3205 0
M  V30 49 H 6.1374 2.1902 -0.1844 0
M  V30 50 H -0.4138 2.2429 -1.965 0
M  V30 51 H -2.2199 -1.1956 0.9117 0
M  V30 52 H -1.9718 -2.4905 -1.714 0
M  V30 53 H -5.3691 -1.2066 -0.4768 0
M  V30 54 H -5.9145 0.4114 -0.04 0
M  V30 55 H -4.7973 0.2065 -1.3796 0
M  V30 56 H -3.2059 1.9197 -0.1359 0
M  V30 57 H -2.6294 1.5192 1.4966 0
M  V30 58 H -4.3016 2.0026 1.2403 0
M  V30 59 H 1.3698 -2.644 -1.0447 0
M  V30 60 H 2.0393 -2.2283 -2.6208 0
M  V30 61 H 1.4263 -0.9555 -1.5816 0
M  V30 62 H -0.1289 -0.2054 -3.5467 0
M  V30 63 H -1.2983 -1.3636 -4.2178 0
M  V30 64 H 0.4198 -1.5406 -4.5552 0
M  V30 65 H -5.1856 -0.2789 4.4343 0
M  V30 66 H -5.9794 -1.6884 3.6625 0
M  V30 67 H -0.244 -5.4818 -4.8658 0
M  V30 68 H 0.4622 -6.0971 -3.3375 0
M  V30 69 H -7.6301 -0.3252 4.9521 0
M  V30 70 H -7.2148 1.0987 3.968 0
M  V30 71 H -7.9941 -0.2844 3.2101 0
M  V30 72 H 1.832 -6.8019 -5.3053 0
M  V30 73 H 2.0566 -5.0939 -5.7538 0
M  V30 74 H 2.7502 -5.6972 -4.2538 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 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 10 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 1 16 18
M  V30 18 2 18 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 22 26
M  V30 26 1 23 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 2 27 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 4 6
M  V30 38 2 16 17
M  V30 39 1 5 38
M  V30 40 1 5 39
M  V30 41 1 12 40
M  V30 42 1 13 41
M  V30 43 1 13 42
M  V30 44 1 13 43
M  V30 45 1 14 44
M  V30 46 1 14 45
M  V30 47 1 14 46
M  V30 48 1 15 47
M  V30 49 1 15 48
M  V30 50 1 15 49
M  V30 51 1 17 50
M  V30 52 1 20 51
M  V30 53 1 21 52
M  V30 54 1 25 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 26 58
M  V30 60 1 28 59
M  V30 61 1 28 60
M  V30 62 1 28 61
M  V30 63 1 29 62
M  V30 64 1 29 63
M  V30 65 1 29 64
M  V30 66 1 34 65
M  V30 67 1 34 66
M  V30 68 1 35 67
M  V30 69 1 35 68
M  V30 70 1 36 69
M  V30 71 1 36 70
M  V30 72 1 36 71
M  V30 73 1 37 72
M  V30 74 1 37 73
M  V30 75 1 37 74
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05053

>  <SMILES>
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)C1=CC=C(O1)C1=C(SC(N)=N1)C(=O)C(C)(C)C

>  <SYNONYMS>


$$$$
DB05057
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 S -0.415 4.5722 0.8301 0
M  V30 2 C 0.368 3.1624 0.1209 0
M  V30 3 C -2.0828 3.945 0.4973 0
M  V30 4 O 1.5817 3.0456 0.038 0
M  V30 5 C -0.6598 2.1557 -0.3779 0 CFG=2
M  V30 6 C -1.9127 2.4384 0.4492 0
M  V30 7 N -0.1789 0.794 -0.2202 0
M  V30 8 C -0.8473 -0.2839 -0.7519 0
M  V30 9 O -1.9329 -0.175 -1.3174 0
M  V30 10 C -0.1899 -1.6342 -0.5103 0
M  V30 11 S 1.5611 -1.607 -1.0273 0
M  V30 12 C 1.9722 -3.3625 -0.7692 0
M  V30 13 C 2.0077 -3.7571 0.6894 0
M  V30 14 O 1.6345 -3.1184 1.6591 0
M  V30 15 O 2.5008 -5.0038 0.8565 0
M  V30 16 H -2.7815 4.2535 1.2795 0
M  V30 17 H -2.4293 4.3346 -0.4649 0
M  V30 18 H -0.8424 2.3444 -1.4426 0
M  V30 19 H -2.7996 1.9642 0.0156 0
M  V30 20 H -1.8066 2.0358 1.4662 0
M  V30 21 H 0.7787 0.6503 0.0974 0
M  V30 22 H -0.2791 -1.8648 0.5541 0
M  V30 23 H -0.7257 -2.3891 -1.0933 0
M  V30 24 H 2.9678 -3.5264 -1.1923 0
M  V30 25 H 1.2506 -3.9902 -1.2995 0
M  V30 26 H 2.48 -5.143 1.8275 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 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 5 6
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 6 20
M  V30 21 1 7 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 15 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>
DB05057

>  <SMILES>
OC(=O)CSCC(=O)NC1CCSC1=O

>  <SYNONYMS>


$$$$
DB05075
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.3892 0.2418 -5.7345 0
M  V30 2 C 1.898 -0.2318 -6.4763 0
M  V30 3 C 0.7671 -0.5863 -5.7109 0
M  V30 4 C 1.8602 -0.2602 -7.8773 0
M  V30 5 C 0.7542 -0.5679 -4.2411 0
M  V30 6 C -0.397 -0.9773 -6.3962 0
M  V30 7 C 0.6985 -0.65 -8.5402 0
M  V30 8 C 0.7378 -1.7604 -3.5092 0
M  V30 9 C 0.7413 0.6357 -3.5308 0
M  V30 10 C -0.4121 -1.0218 -7.7913 0
M  V30 11 C 0.7169 -1.7633 -2.1177 0
M  V30 12 C 0.7216 0.645 -2.1256 0
M  V30 13 O -1.5819 -1.3739 -8.4679 0
M  V30 14 N 0.7012 -2.9153 -1.4403 0
M  V30 15 C 0.7089 -0.5558 -1.4052 0
M  V30 16 C 0.7155 1.9608 -1.3936 0
M  V30 17 C -1.8379 -2.7329 -8.4526 0
M  V30 18 N 0.6794 -2.8903 -0.0748 0
M  V30 19 N 0.6864 -0.5412 -0.0591 0
M  V30 20 O -1.1559 -3.6034 -7.9325 0
M  V30 21 C -3.1044 -3.0171 -9.1839 0
M  V30 22 C 0.6733 -1.7152 0.5859 0
M  V30 23 C -3.5175 -4.353 -9.2883 0
M  V30 24 C -3.8889 -2.0089 -9.7624 0
M  V30 25 N 0.6502 -1.7958 1.9783 0
M  V30 26 C -4.6969 -4.6765 -9.9618 0
M  V30 27 C -5.0686 -2.3374 -10.4355 0
M  V30 28 C 0.638 -0.8474 3.0059 0
M  V30 29 C -5.4709 -3.6688 -10.5346 0
M  V30 30 C 0.6513 0.533 2.7982 0
M  V30 31 C 0.6087 -1.299 4.3354 0
M  V30 32 C 0.637 1.4277 3.8761 0
M  V30 33 C 0.5946 -0.4076 5.4175 0
M  V30 34 C 0.6098 0.9646 5.1903 0
M  V30 35 O 0.599 1.9425 6.1446 0
M  V30 36 C 0.6063 1.5173 7.5116 0
M  V30 37 C 0.593 2.7727 8.3994 0
M  V30 38 N 0.5548 2.4594 9.8412 0
M  V30 39 C 0.2484 3.6597 10.6375 0
M  V30 40 C 1.8647 2.0294 10.3573 0
M  V30 41 C 1.5717 4.3832 10.8301 0
M  V30 42 C 2.6329 3.3019 10.6887 0
M  V30 43 H 2.7384 0.0168 -8.4553 0
M  V30 44 H -1.2914 -1.2553 -5.843 0
M  V30 45 H 0.6668 -0.672 -9.6252 0
M  V30 46 H 0.7469 -2.7175 -4.0286 0
M  V30 47 H 0.75 1.5795 -4.0751 0
M  V30 48 H 0.7276 2.8075 -2.088 0
M  V30 49 H 1.6008 2.0438 -0.755 0
M  V30 50 H -0.1866 2.0494 -0.7794 0
M  V30 51 H -2.9217 -5.1491 -8.8447 0
M  V30 52 H -3.601 -0.9626 -9.7 0
M  V30 53 H 0.6429 -2.7666 2.2564 0
M  V30 54 H -5.0108 -5.7148 -10.0385 0
M  V30 55 H -5.6754 -1.5535 -10.883 0
M  V30 56 H -6.3897 -3.9216 -11.0587 0
M  V30 57 H 0.6735 0.9504 1.7971 0
M  V30 58 H 0.5955 -2.3655 4.5489 0
M  V30 59 H 0.6477 2.4972 3.6811 0
M  V30 60 H 0.5695 -0.8231 6.4192 0
M  V30 61 H 1.5076 0.9255 7.704 0
M  V30 62 H -0.2881 0.9179 7.7215 0
M  V30 63 H 1.4383 3.4214 8.1347 0
M  V30 64 H -0.3072 3.3404 8.127 0
M  V30 65 H -0.5198 4.3002 10.191 0
M  V30 66 H -0.139 3.3391 11.613 0
M  V30 67 H 1.6994 1.4558 11.2782 0
M  V30 68 H 2.4228 1.3745 9.6818 0
M  V30 69 H 1.6231 4.8788 11.8046 0
M  V30 70 H 1.7129 5.1469 10.0566 0
M  V30 71 H 3.2155 3.1864 11.6084 0
M  V30 72 H 3.3266 3.5626 9.8815 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 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 17 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 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 7 10
M  V30 43 1 12 15
M  V30 44 1 19 22
M  V30 45 1 27 29
M  V30 46 1 33 34
M  V30 47 1 41 42
M  V30 48 1 4 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 16 48
M  V30 54 1 16 49
M  V30 55 1 16 50
M  V30 56 1 23 51
M  V30 57 1 24 52
M  V30 58 1 25 53
M  V30 59 1 26 54
M  V30 60 1 27 55
M  V30 61 1 29 56
M  V30 62 1 30 57
M  V30 63 1 31 58
M  V30 64 1 32 59
M  V30 65 1 33 60
M  V30 66 1 36 61
M  V30 67 1 36 62
M  V30 68 1 37 63
M  V30 69 1 37 64
M  V30 70 1 39 65
M  V30 71 1 39 66
M  V30 72 1 40 67
M  V30 73 1 40 68
M  V30 74 1 41 69
M  V30 75 1 41 70
M  V30 76 1 42 71
M  V30 77 1 42 72
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05075

>  <SMILES>
CC1=C2N=C(NC3=CC=C(OCCN4CCCC4)C=C3)N=NC2=CC(=C1)C1=CC(OC(=O)C2=CC=CC=C2)=CC=C1Cl

>  <SYNONYMS>


$$$$
DB05076
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 5.0232 3.9227 0
M  V30 2 C 1.0039 4.6434 3.3381 0
M  V30 3 N 2.3029 5.0716 3.5159 0
M  V30 4 C 0.926 3.6029 2.2768 0
M  V30 5 C 2.7577 6.0643 4.408 0
M  V30 6 C 0.2607 2.437 2.4019 0
M  V30 7 C 1.9102 6.8952 5.1457 0
M  V30 8 C 4.1441 6.2235 4.5373 0
M  V30 9 C 0.2215 1.5305 1.2514 0
M  V30 10 C -0.4314 2.0026 3.6713 0
M  V30 11 C 2.4367 7.8654 6.0062 0
M  V30 12 C 4.6717 7.1916 5.3955 0
M  V30 13 C -0.4271 0.355 1.1828 0
M  V30 14 C 3.8142 8.0043 6.124 0
M  V30 15 C -0.4118 -0.4756 -0.0066 0
M  V30 16 O 4.3679 8.9358 6.9501 0
M  V30 17 C -1.0198 -1.6681 -0.1862 0
M  V30 18 C -0.8669 -2.332 -1.4839 0
M  V30 19 C -1.851 -2.3758 0.8556 0
M  V30 20 C -1.3981 -3.5112 -1.8503 0
M  V30 21 C -1.2099 -4.0943 -3.1765 0
M  V30 22 C -0.0019 -4.5552 -3.5846 0
M  V30 23 C -2.4674 -4.1399 -4.0719 0
M  V30 24 C 0.2341 -5.0964 -4.978 0
M  V30 25 C 1.2366 -4.611 -2.7209 0
M  V30 26 C -2.2414 -5.0463 -5.3121 0
M  V30 27 C -3.6977 -4.7106 -3.3286 0
M  V30 28 C -2.809 -2.708 -4.5428 0
M  V30 29 C -0.8893 -4.8053 -5.9642 0
M  V30 30 H 3.0194 4.5971 2.9823 0
M  V30 31 H 1.4274 3.8711 1.3525 0
M  V30 32 H 0.8298 6.8169 5.0699 0
M  V30 33 H 4.8337 5.597 3.9786 0
M  V30 34 H 0.7705 1.8634 0.3704 0
M  V30 35 H -1.5169 1.9791 3.5269 0
M  V30 36 H -0.0944 1.0041 3.9725 0
M  V30 37 H -0.225 2.6536 4.5246 0
M  V30 38 H 1.7546 8.496 6.5679 0
M  V30 39 H 5.7468 7.3095 5.495 0
M  V30 40 H -0.9936 7.0E-4 2.036 0
M  V30 41 H 0.1643 -0.0611 -0.8348 0
M  V30 42 H 3.6512 9.4173 7.3956 0
M  V30 43 H -0.2614 -1.8051 -2.2222 0
M  V30 44 H -1.9218 -1.8393 1.8038 0
M  V30 45 H -2.8774 -2.5146 0.4974 0
M  V30 46 H -1.4228 -3.3581 1.085 0
M  V30 47 H -2.0288 -4.0833 -1.1762 0
M  V30 48 H 1.1639 -4.6801 -5.3847 0
M  V30 49 H 0.3761 -6.1823 -4.9045 0
M  V30 50 H 1.6893 -5.607 -2.7798 0
M  V30 51 H 1.971 -3.8781 -3.0705 0
M  V30 52 H 1.0437 -4.4213 -1.6619 0
M  V30 53 H -2.3026 -6.1038 -5.0193 0
M  V30 54 H -3.0358 -4.8874 -6.0524 0
M  V30 55 H -4.5478 -4.8294 -4.011 0
M  V30 56 H -3.4792 -5.6936 -2.8954 0
M  V30 57 H -4.0314 -4.053 -2.5179 0
M  V30 58 H -3.6422 -2.7152 -5.2552 0
M  V30 59 H -3.1087 -2.0682 -3.7046 0
M  V30 60 H -1.9566 -2.2247 -5.0325 0
M  V30 61 H -0.8159 -3.7719 -6.3224 0
M  V30 62 H -0.7787 -5.4485 -6.845 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 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 13 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 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 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 12 14
M  V30 30 1 26 29
M  V30 31 1 3 30
M  V30 32 1 4 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 10 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 15 41
M  V30 43 1 16 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 19 46
M  V30 48 1 20 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 54 1 26 53
M  V30 55 1 26 54
M  V30 56 1 27 55
M  V30 57 1 27 56
M  V30 58 1 27 57
M  V30 59 1 28 58
M  V30 60 1 28 59
M  V30 61 1 28 60
M  V30 62 1 29 61
M  V30 63 1 29 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05076

>  <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)NC1=CC=C(O)C=C1

>  <SYNONYMS>
4-HPR; 4-hydroxy(phenyl)retinamide; 4-hydroxyphenyl retinamide; Fenretinida; Fenretinide; Fenretinidum; N-(4-hydroxyphenyl)all-trans retinamide

$$$$
DB05087
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 -3.1192 5.2831 0.7991 0
M  V30 2 C -3.133 4.1553 1.2931 0
M  V30 3 C -2.9391 2.8899 0.4602 0 CFG=2
M  V30 4 C -3.3112 3.9808 2.7796 0
M  V30 5 C -1.5451 2.2235 0.5662 0 CFG=2
M  V30 6 C -3.1276 3.126 -1.0608 0
M  V30 7 C -1.6094 1.2998 -0.6724 0 CFG=1
M  V30 8 C -1.3351 1.3266 1.7959 0
M  V30 9 C -0.4246 3.292 0.4974 0
M  V30 10 C -2.1167 2.2166 -1.7772 0
M  V30 11 C -0.315 0.5115 -0.9052 0 CFG=1
M  V30 12 C -0.0781 0.4477 1.6597 0
M  V30 13 C -0.0434 -0.3789 0.3492 0 CFG=2
M  V30 14 C -0.3941 -0.3358 -2.1834 0
M  V30 15 C 1.2437 -1.2679 0.1729 0 CFG=2
M  V30 16 C 0.8264 -1.2355 -2.3641 0
M  V30 17 C 1.0513 -2.1124 -1.1266 0 CFG=1
M  V30 18 C 1.3908 -2.2595 1.3606 0
M  V30 19 C 2.5172 -0.3858 0.1114 0
M  V30 20 C 2.1868 -3.125 -1.3578 0
M  V30 21 C 2.4977 -3.3033 1.1574 0
M  V30 22 C 2.356 -4.0754 -0.1605 0 CFG=1
M  V30 23 O 1.189 -4.8989 -0.0549 0
M  V30 24 C 3.5576 -4.9992 -0.3696 0
M  V30 25 H -3.7193 2.183 0.7765 0
M  V30 26 H -3.8935 3.0796 2.9871 0
M  V30 27 H -2.3347 3.918 3.2634 0
M  V30 28 H -3.859 4.8379 3.1819 0
M  V30 29 H -2.9703 4.1658 -1.3653 0
M  V30 30 H -4.1517 2.8621 -1.3501 0
M  V30 31 H -2.4061 0.5547 -0.5065 0
M  V30 32 H -2.2057 0.6729 1.9369 0
M  V30 33 H -1.2491 1.9271 2.7078 0
M  V30 34 H -0.5638 3.9905 -0.3338 0
M  V30 35 H -0.4008 3.8874 1.4174 0
M  V30 36 H 0.5709 2.8558 0.3826 0
M  V30 37 H -1.3047 2.8106 -2.2112 0
M  V30 38 H -2.5917 1.6602 -2.5915 0
M  V30 39 H 0.5084 1.2198 -1.0404 0
M  V30 40 H -0.0508 -0.2241 2.5248 0
M  V30 41 H 0.8098 1.0826 1.7355 0
M  V30 42 H -0.8929 -1.0767 0.4241 0
M  V30 43 H -0.4853 0.3142 -3.0614 0
M  V30 44 H -1.2971 -0.9595 -2.1588 0
M  V30 45 H 1.7125 -0.6272 -2.5779 0
M  V30 46 H 0.6664 -1.8693 -3.2449 0
M  V30 47 H 0.1308 -2.7032 -1.0002 0
M  V30 48 H 1.6053 -1.718 2.2896 0
M  V30 49 H 0.4388 -2.7824 1.5212 0
M  V30 50 H 3.418 -0.9678 -0.1017 0
M  V30 51 H 2.6959 0.1191 1.0666 0
M  V30 52 H 2.4593 0.3873 -0.6583 0
M  V30 53 H 1.9484 -3.7127 -2.2544 0
M  V30 54 H 3.1272 -2.6028 -1.5688 0
M  V30 55 H 2.4573 -4.0029 2.0025 0
M  V30 56 H 3.4767 -2.8122 1.2049 0
M  V30 57 H 1.0994 -5.4 -0.8836 0
M  V30 58 H 3.6451 -5.7166 0.4543 0
M  V30 59 H 3.4413 -5.5908 -1.2848 0
M  V30 60 H 4.4931 -4.4349 -0.44 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 5 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 8 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 1 15 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 1 7 10
M  V30 25 1 12 13
M  V30 26 1 16 17
M  V30 27 1 21 22
M  V30 28 1 3 25
M  V30 29 1 4 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 7 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 9 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 14 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 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 21 56
M  V30 60 1 23 57
M  V30 61 1 24 58
M  V30 62 1 24 59
M  V30 63 1 24 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 3 5 7 11 13 15 17 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05087

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

>  <SYNONYMS>


$$$$
DB05095
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 1.0707 3.8751 -3.2147 0
M  V30 2 C -0.0909 2.6917 -2.811 0
M  V30 3 N -1.2902 2.6323 -3.4736 0
M  V30 4 C -0.0094 1.7322 -1.8067 0
M  V30 5 C -1.9539 1.6646 -2.8908 0
M  V30 6 N -1.2376 1.0812 -1.8745 0
M  V30 7 C 1.0377 1.4837 -0.8091 0
M  V30 8 C -1.6882 -0.0224 -1.1164 0
M  V30 9 C 0.7384 1.4331 0.556 0
M  V30 10 C 2.3827 1.4005 -1.1965 0
M  V30 11 C -2.9274 0.0524 -0.4677 0
M  V30 12 C -0.9008 -1.1776 -1.0361 0
M  V30 13 C 1.7554 1.2488 1.4917 0
M  V30 14 C 3.402 1.2176 -0.2505 0
M  V30 15 C -3.3734 -1.0349 0.2849 0
M  V30 16 C -1.3497 -2.2627 -0.2824 0
M  V30 17 F 1.4213 1.1891 2.7903 0
M  V30 18 C 3.0935 1.1355 1.1066 0
M  V30 19 C -2.5772 -2.1814 0.384 0
M  V30 20 O 3.9933 0.9548 2.1205 0
M  V30 21 S -3.1569 -3.5691 1.3184 0
M  V30 22 C 5.3673 0.8791 1.7646 0
M  V30 23 O -4.5937 -3.489 1.4391 0
M  V30 24 O -2.4817 -4.7614 0.863 0
M  V30 25 N -2.5418 -3.2376 2.843 0
M  V30 26 H -2.9451 1.3296 -3.169 0
M  V30 27 H -0.2776 1.5432 0.9225 0
M  V30 28 H 2.658 1.4603 -2.2485 0
M  V30 29 H -3.5457 0.9462 -0.5252 0
M  V30 30 H 0.0523 -1.2511 -1.5557 0
M  V30 31 H 4.4229 1.1471 -0.6116 0
M  V30 32 H -4.3349 -0.9826 0.7924 0
M  V30 33 H -0.7422 -3.1632 -0.219 0
M  V30 34 H 5.5617 0.0112 1.1261 0
M  V30 35 H 5.9448 0.7511 2.6852 0
M  V30 36 H 5.7033 1.8053 1.2866 0
M  V30 37 H -1.8741 -3.9592 3.1162 0
M  V30 38 H -3.3046 -3.1104 3.5089 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 4 6
M  V30 6 1 4 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 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 2 15 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 2 21 24
M  V30 24 1 21 25
M  V30 25 1 5 6
M  V30 26 1 14 18
M  V30 27 1 16 19
M  V30 28 1 5 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 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 END CTAB
M  END
>  <DATABASE_ID>
DB05095

>  <SMILES>
COC1=C(F)C=C(C=C1)C1=C(Cl)N=CN1C1=CC=C(C=C1)S(N)(=O)=O

>  <SYNONYMS>
Cimicoxib

$$$$
DB05100
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 S 0.0 -0.4099 -2.2971 0
M  V30 2 O -1.1952 -0.2954 -3.1047 0
M  V30 3 O 1.3137 -0.2524 -2.8873 0
M  V30 4 N -0.0269 -1.9305 -1.5378 0
M  V30 5 C -0.1429 0.7841 -0.9848 0
M  V30 6 C 1.2466 -2.3925 -0.883 0 CFG=1
M  V30 7 C -1.2881 -2.3138 -0.8442 0
M  V30 8 C -1.4024 1.0675 -0.4445 0
M  V30 9 C 0.9854 1.4947 -0.5614 0
M  V30 10 C 1.5482 -1.6621 0.429 0
M  V30 11 C 1.3105 -3.9478 -0.7582 0
M  V30 12 C -1.4761 -3.8265 -0.7948 0
M  V30 13 C -1.5233 2.0263 0.5631 0
M  V30 14 C 0.8602 2.4513 0.4472 0
M  V30 15 O 0.7343 -1.4927 1.3364 0
M  V30 16 N 2.8285 -1.1676 0.53 0
M  V30 17 S -0.1468 -4.6623 0.1233 0
M  V30 18 C 2.559 -4.4065 0.0198 0
M  V30 19 C 1.3828 -4.583 -2.1639 0
M  V30 20 C -0.3928 2.7249 0.9973 0
M  V30 21 O 3.1409 -0.4666 1.715 0
M  V30 22 O -0.4391 3.6546 2.0111 0
M  V30 23 C -1.4236 4.6139 1.9455 0
M  V30 24 C -1.6961 5.3385 0.7887 0
M  V30 25 C -2.1081 4.8976 3.1214 0
M  V30 26 C -2.6862 6.3027 0.8524 0
M  V30 27 C -3.0795 5.8812 3.0818 0
M  V30 28 N -3.3889 6.5857 1.9713 0
M  V30 29 H 2.063 -2.1342 -1.5718 0
M  V30 30 H -2.1444 -1.9099 -1.3959 0
M  V30 31 H -1.3337 -1.8863 0.1608 0
M  V30 32 H -2.2913 0.5518 -0.7994 0
M  V30 33 H 1.9629 1.3125 -1.0011 0
M  V30 34 H -2.423 -4.0608 -0.2975 0
M  V30 35 H -1.5321 -4.2462 -1.804 0
M  V30 36 H -2.4979 2.222 1.0031 0
M  V30 37 H 1.7372 2.9897 0.7983 0
M  V30 38 H 3.5502 -1.2141 -0.1823 0
M  V30 39 H 2.5431 -4.0811 1.0662 0
M  V30 40 H 2.6586 -5.499 0.0185 0
M  V30 41 H 3.4701 -4.0029 -0.4374 0
M  V30 42 H 1.4146 -5.678 -2.1145 0
M  V30 43 H 0.5378 -4.3007 -2.7998 0
M  V30 44 H 2.2923 -4.26 -2.6848 0
M  V30 45 H 2.2912 -0.4912 2.2099 0
M  V30 46 H -1.155 5.1688 -0.1341 0
M  V30 47 H -1.893 4.3644 4.0397 0
M  V30 48 H -2.9466 6.896 -0.0195 0
M  V30 49 H -3.6514 6.14 3.9683 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 1 11 18
M  V30 18 1 11 19
M  V30 19 2 13 20
M  V30 20 1 16 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 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 12 17
M  V30 29 1 14 20
M  V30 30 1 27 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 9 33
M  V30 36 1 12 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 16 38
M  V30 41 1 18 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 21 45
M  V30 48 1 24 46
M  V30 49 1 25 47
M  V30 50 1 26 48
M  V30 51 1 27 49
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>
DB05100

>  <SMILES>
CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OC2=CC=NC=C2)C=C1

>  <SYNONYMS>
Prinomastat; Prinomastatum

$$$$
DB05103
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 0.3875 0.0775 2.7932 0
M  V30 2 C -0.5719 -0.162 2.0722 0
M  V30 3 O -1.0203 0.6579 1.0846 0
M  V30 4 C -1.4307 -1.427 2.1589 0
M  V30 5 C -0.2537 1.8472 0.8878 0
M  V30 6 C -0.899 -2.3323 3.2814 0
M  V30 7 C -2.8818 -1.0407 2.474 0
M  V30 8 C -1.3556 -2.1861 0.8273 0
M  V30 9 O 0.8768 1.6148 0.0456 0
M  V30 10 C 0.6124 1.6479 -1.2873 0
M  V30 11 O -0.4767 1.8853 -1.788 0
M  V30 12 C 1.8805 1.349 -2.0528 0
M  V30 13 C 1.6485 1.3414 -3.5614 0
M  V30 14 C 2.929 1.0358 -4.3208 0
M  V30 15 H -0.9134 2.6157 0.4672 0
M  V30 16 H 0.1045 2.2561 1.8401 0
M  V30 17 H -0.9278 -1.8215 4.2509 0
M  V30 18 H -1.4933 -3.2487 3.3687 0
M  V30 19 H 0.1411 -2.6245 3.0969 0
M  V30 20 H -2.9407 -0.45 3.3955 0
M  V30 21 H -3.3221 -0.4363 1.673 0
M  V30 22 H -3.5103 -1.9292 2.6008 0
M  V30 23 H -0.3171 -2.4185 0.565 0
M  V30 24 H -1.7741 -1.5979 0.0028 0
M  V30 25 H -1.9117 -3.1288 0.8762 0
M  V30 26 H 2.2503 0.3689 -1.7314 0
M  V30 27 H 2.6228 2.1129 -1.7956 0
M  V30 28 H 0.8877 0.5949 -3.8191 0
M  V30 29 H 1.2591 2.3142 -3.885 0
M  V30 30 H 2.7396 1.0357 -5.3987 0
M  V30 31 H 3.6979 1.7861 -4.111 0
M  V30 32 H 3.3234 0.0526 -4.045 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 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 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 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 12 26
M  V30 26 1 12 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 END CTAB
M  END
>  <DATABASE_ID>
DB05103

>  <SMILES>
CCCC(=O)OCOC(=O)C(C)(C)C

>  <SYNONYMS>
Pivaloyloxymethyl butyrate; Pivaloyloxymethylbutyrate; Pivanex

$$$$
DB05104
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 0.0 -0.8756 1.6722 0
M  V30 2 C 0.5336 -1.0291 0.5683 0
M  V30 3 N 0.2451 -0.1654 -0.4967 0
M  V30 4 C 1.531 -2.1909 0.3204 0
M  V30 5 C -0.5409 1.064 -0.2102 0 CFG=1
M  V30 6 C 0.7742 -0.3435 -1.8438 0
M  V30 7 C 0.8631 -3.4598 -0.2176 0
M  V30 8 C 2.4197 -2.4581 1.5392 0
M  V30 9 C 0.3785 2.283 -0.2859 0
M  V30 10 C -1.8671 1.1176 -1.0445 0
M  V30 11 C -0.4769 -3.7794 0.0541 0
M  V30 12 C 1.6203 -4.357 -0.992 0
M  V30 13 C 3.7572 -2.0255 1.5392 0
M  V30 14 C 1.9305 -3.1159 2.6793 0
M  V30 15 C 1.0801 2.6702 0.8699 0
M  V30 16 C 0.6017 3.0034 -1.4697 0
M  V30 17 N -2.9562 1.9225 -0.4636 0
M  V30 18 C -1.0475 -4.9489 -0.4529 0
M  V30 19 C 1.0476 -5.5256 -1.497 0
M  V30 20 C 4.5826 -2.2583 2.6414 0
M  V30 21 C 2.7576 -3.347 3.7801 0
M  V30 22 C 1.9522 3.7597 0.8501 0
M  V30 23 C 1.4742 4.0948 -1.4881 0
M  V30 24 C -2.7045 3.3669 -0.4393 0
M  V30 25 C -4.2119 1.7725 -1.2036 0
M  V30 26 C -0.2871 -5.8192 -1.2301 0
M  V30 27 C 4.0833 -2.9206 3.7602 0
M  V30 28 C 2.1462 4.4742 -0.3286 0
M  V30 29 C -4.0979 4.0101 -0.3553 0 CFG=2
M  V30 30 C -5.076 2.8681 -0.602 0
M  V30 31 O -4.2673 4.9986 -1.3696 0
M  V30 32 H 2.2145 -1.8505 -0.468 0
M  V30 33 H -0.8821 1.0108 0.8317 0
M  V30 34 H 0.8442 -1.4016 -2.1014 0
M  V30 35 H 0.1247 0.1304 -2.5827 0
M  V30 36 H 1.7714 0.1033 -1.8903 0
M  V30 37 H -1.6762 1.4252 -2.0791 0
M  V30 38 H -2.2385 0.0847 -1.1032 0
M  V30 39 H -1.0937 -3.1292 0.6728 0
M  V30 40 H 2.669 -4.1529 -1.1988 0
M  V30 41 H 4.169 -1.5002 0.6806 0
M  V30 42 H 0.8938 -3.4431 2.7234 0
M  V30 43 H 0.9489 2.1139 1.7981 0
M  V30 44 H 0.1036 2.7279 -2.3949 0
M  V30 45 H -2.0861 -5.183 -0.2328 0
M  V30 46 H 1.6461 -6.2105 -2.0917 0
M  V30 47 H 5.6149 -1.9189 2.6283 0
M  V30 48 H 2.3614 -3.855 4.6554 0
M  V30 49 H 2.4819 4.0451 1.7554 0
M  V30 50 H 1.633 4.647 -2.4109 0
M  V30 51 H -2.107 3.6423 0.4351 0
M  V30 52 H -2.1897 3.7122 -1.3434 0
M  V30 53 H -4.0733 1.9437 -2.2788 0
M  V30 54 H -4.6609 0.7851 -1.0572 0
M  V30 55 H -0.7323 -6.7312 -1.6187 0
M  V30 56 H 4.724 -3.099 4.6194 0
M  V30 57 H 2.8264 5.3216 -0.3449 0
M  V30 58 H -4.2845 4.4758 0.6182 0
M  V30 59 H -5.4884 2.5229 0.3543 0
M  V30 60 H -5.9059 3.1397 -1.2615 0
M  V30 61 H -3.6414 5.7172 -1.1738 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 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 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 2 14 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 2 18 26
M  V30 26 2 20 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 26
M  V30 32 1 21 27
M  V30 33 1 23 28
M  V30 34 1 29 30
M  V30 35 1 4 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 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 18 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 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 27 56
M  V30 60 1 28 57
M  V30 61 1 29 58
M  V30 62 1 30 59
M  V30 63 1 30 60
M  V30 64 1 31 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05104

>  <SMILES>
CN([C@H](CN1CC[C@H](O)C1)C1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB05105
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 -5.1704 1.6135 -6.3851 0
M  V30 2 C -5.0077 0.3937 -5.8044 0
M  V30 3 F -5.2962 -0.5297 -6.7612 0
M  V30 4 F -5.9808 0.2852 -4.86 0
M  V30 5 C -3.6439 0.2166 -5.2484 0
M  V30 6 O -2.6239 0.3118 -6.1494 0
M  V30 7 N -3.2197 -0.0195 -4.0209 0
M  V30 8 N -1.4432 0.1196 -5.4402 0
M  V30 9 C -1.8499 -0.0759 -4.1748 0
M  V30 10 C -0.9477 -0.323 -3.0538 0
M  V30 11 C 0.4412 -0.3835 -3.2427 0
M  V30 12 C -1.4621 -0.5134 -1.7625 0
M  V30 13 C 1.3112 -0.62 -2.1665 0
M  V30 14 C -0.6151 -0.7526 -0.6684 0
M  V30 15 C 0.7719 -0.7547 -0.8776 0
M  V30 16 C 2.7922 -0.6808 -2.4103 0
M  V30 17 C -1.2127 -0.9573 0.6946 0
M  V30 18 O 1.6187 -0.9704 0.1809 0
M  V30 19 C 1.9766 0.2729 0.7998 0
M  V30 20 C 3.0489 -0.0012 1.8546 0
M  V30 21 C 2.5708 -0.9058 2.9935 0
M  V30 22 C 1.6103 -0.221 3.8919 0
M  V30 23 O 0.2908 -0.4603 3.6694 0
M  V30 24 C 1.739 0.6417 4.9525 0
M  V30 25 N -0.4679 0.2574 4.5755 0
M  V30 26 C 0.4092 0.9122 5.3457 0
M  V30 27 C -0.0687 1.7833 6.4416 0
M  V30 28 H 0.8569 -0.2511 -4.2407 0
M  V30 29 H -2.5393 -0.4819 -1.6022 0
M  V30 30 H 3.2506 0.2876 -2.1889 0
M  V30 31 H 3.0095 -0.9357 -3.4531 0
M  V30 32 H 3.261 -1.452 -1.7906 0
M  V30 33 H -0.6381 -1.6898 1.27 0
M  V30 34 H -1.2419 -0.0087 1.2387 0
M  V30 35 H -2.2344 -1.345 0.6205 0
M  V30 36 H 1.0988 0.745 1.2546 0
M  V30 37 H 2.3913 0.9639 0.0553 0
M  V30 38 H 3.8955 -0.4989 1.3654 0
M  V30 39 H 3.416 0.9517 2.2542 0
M  V30 40 H 2.1314 -1.8289 2.5986 0
M  V30 41 H 3.4422 -1.2092 3.5871 0
M  V30 42 H 2.655 1.0215 5.3792 0
M  V30 43 H -0.6537 1.2063 7.1651 0
M  V30 44 H -0.6996 2.5867 6.0477 0
M  V30 45 H 0.7696 2.2428 6.9749 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 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 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 13 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 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 2 8 9
M  V30 28 1 14 15
M  V30 29 2 25 26
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 16 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 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 21 41
M  V30 44 1 24 42
M  V30 45 1 27 43
M  V30 46 1 27 44
M  V30 47 1 27 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05105

>  <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

>  <SYNONYMS>


$$$$
DB05107
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 Br -4.3901 3.4946 -1.1367 0
M  V30 2 C -4.3028 2.0487 0.1519 0 CFG=1
M  V30 3 C -4.2848 0.7372 -0.62 0
M  V30 4 C -2.9595 2.0466 0.8953 0
M  V30 5 O -5.1862 0.3339 -1.3449 0
M  V30 6 C -3.0178 -0.0493 -0.323 0 CFG=2
M  V30 7 C -2.0898 1.1297 0.0353 0 CFG=2
M  V30 8 C -2.3888 -0.7985 -1.4933 0
M  V30 9 C -3.3636 -1.0081 0.8322 0
M  V30 10 C -0.7356 0.6446 0.5621 0 CFG=1
M  V30 11 C -0.976 -1.2973 -1.1346 0
M  V30 12 C -0.0454 -0.1889 -0.5696 0 CFG=2
M  V30 13 C 0.151 1.8135 1.0122 0
M  V30 14 C 1.3825 -0.6919 -0.1394 0 CFG=2
M  V30 15 C 1.5561 1.3613 1.4039 0
M  V30 16 C 2.2152 0.566 0.2714 0 CFG=1
M  V30 17 C 2.1084 -1.3696 -1.3368 0
M  V30 18 C 1.2788 -1.7216 1.015 0
M  V30 19 C 3.6766 0.2334 0.5982 0
M  V30 20 C 3.58 -1.686 -1.06 0
M  V30 21 C 4.3562 -0.4628 -0.5802 0 CFG=2
M  V30 22 O 5.6756 -0.8485 -0.2099 0
M  V30 23 H -5.1582 2.1147 0.827 0
M  V30 24 H -3.0795 1.6303 1.9021 0
M  V30 25 H -2.5272 3.0466 1.0045 0
M  V30 26 H -1.8755 1.6992 -0.8849 0
M  V30 27 H -2.3296 -0.1452 -2.3738 0
M  V30 28 H -3.0148 -1.6483 -1.7918 0
M  V30 29 H -2.4859 -1.5126 1.2444 0
M  V30 30 H -4.0528 -1.7871 0.4837 0
M  V30 31 H -3.8682 -0.4992 1.6606 0
M  V30 32 H -0.9044 0.0108 1.4387 0
M  V30 33 H -0.5355 -1.7262 -2.0416 0
M  V30 34 H -1.0656 -2.119 -0.4173 0
M  V30 35 H 0.1136 0.506 -1.4099 0
M  V30 36 H 0.2253 2.5545 0.2058 0
M  V30 37 H -0.3058 2.3247 1.8678 0
M  V30 38 H 1.516 0.7682 2.3248 0
M  V30 39 H 2.1583 2.249 1.6341 0
M  V30 40 H 2.2448 1.2376 -0.6012 0
M  V30 41 H 2.054 -0.7128 -2.2152 0
M  V30 42 H 1.6057 -2.3034 -1.6147 0
M  V30 43 H 0.7193 -1.3401 1.8727 0
M  V30 44 H 2.2594 -2.0226 1.394 0
M  V30 45 H 0.7816 -2.6395 0.6843 0
M  V30 46 H 4.2302 1.1526 0.8306 0
M  V30 47 H 3.7535 -0.3801 1.5037 0
M  V30 48 H 4.0492 -2.0782 -1.9711 0
M  V30 49 H 3.6649 -2.4973 -0.3269 0
M  V30 50 H 4.4514 0.2479 -1.4096 0
M  V30 51 H 5.6084 -1.484 0.523 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 6 8
M  V30 8 1 6 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 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 7
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 20 21
M  V30 26 1 2 23
M  V30 27 1 4 24
M  V30 28 1 4 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 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 15 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 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 20 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 6 7 10 12 14 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05107

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

>  <SYNONYMS>
16alpha-bromoepiandrosterone

$$$$
DB05116
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 Br 2.9207 4.7088 0.081 0
M  V30 2 C 1.6446 4.1381 1.3064 0
M  V30 3 C 0.7684 3.1578 1.0554 0
M  V30 4 C -0.2461 2.6215 1.9532 0
M  V30 5 C -0.5703 3.2057 3.2916 0
M  V30 6 C -0.9579 1.5417 1.591 0
M  V30 7 O -0.0076 4.1931 3.7553 0
M  V30 8 N -1.5641 2.5868 3.9978 0
M  V30 9 N -1.9259 0.9526 2.3824 0
M  V30 10 C -2.2773 1.4868 3.6097 0
M  V30 11 C -2.6394 -0.2394 1.9388 0 CFG=2
M  V30 12 O -3.1672 1.0436 4.3315 0
M  V30 13 O -1.7866 -1.0703 1.1299 0
M  V30 14 C -3.8554 0.0732 1.0807 0
M  V30 15 C -2.5929 -1.6973 0.1082 0 CFG=1
M  V30 16 C -4.0332 -1.2287 0.3368 0 CFG=1
M  V30 17 C -2.0591 -1.2744 -1.2625 0
M  V30 18 O -4.7317 -2.1326 1.1945 0
M  V30 19 O -0.8222 -1.9173 -1.5424 0
M  V30 20 P 0.5542 -1.1102 -1.2968 0 CFG=1
M  V30 21 O 0.4289 0.3551 -1.5981 0
M  V30 22 O 0.8597 -1.4338 0.248 0
M  V30 23 N 1.6834 -1.9336 -2.1526 0
M  V30 24 C 1.8217 -0.8428 1.0152 0
M  V30 25 C 2.3482 -1.2377 -3.2658 0 CFG=2
M  V30 26 C 1.8231 -1.2043 2.3632 0
M  V30 27 C 2.7524 0.0799 0.5445 0
M  V30 28 C 1.3773 -0.7071 -4.3298 0
M  V30 29 C 3.3403 -2.1823 -3.9339 0
M  V30 30 C 2.7503 -0.6437 3.2415 0
M  V30 31 C 3.6814 0.6411 1.4244 0
M  V30 32 O 1.6768 0.181 -5.121 0
M  V30 33 O 0.1898 -1.3735 -4.3366 0
M  V30 34 C 3.6804 0.2803 2.771 0
M  V30 35 C -0.7328 -0.9126 -5.3223 0
M  V30 36 H 1.7049 4.6794 2.2422 0
M  V30 37 H 0.8196 2.6802 0.0759 0
M  V30 38 H -0.7791 1.0651 0.6328 0
M  V30 39 H -1.7984 2.9822 4.8944 0
M  V30 40 H -2.9316 -0.8383 2.8106 0
M  V30 41 H -3.6368 0.881 0.3723 0
M  V30 42 H -4.7173 0.3647 1.6886 0
M  V30 43 H -2.4879 -2.7803 0.2359 0
M  V30 44 H -4.6198 -1.122 -0.58 0
M  V30 45 H -1.9521 -0.1877 -1.3302 0
M  V30 46 H -2.7554 -1.5885 -2.0468 0
M  V30 47 H -4.8168 -2.9868 0.7355 0
M  V30 48 H 2.381 -2.3366 -1.5381 0
M  V30 49 H 2.8842 -0.3728 -2.8587 0
M  V30 50 H 1.0883 -1.9148 2.7345 0
M  V30 51 H 2.7711 0.4041 -0.4902 0
M  V30 52 H 3.863 -1.6797 -4.7552 0
M  V30 53 H 2.8357 -3.0587 -4.3566 0
M  V30 54 H 4.0958 -2.5321 -3.2221 0
M  V30 55 H 2.742 -0.9229 4.2918 0
M  V30 56 H 4.3997 1.3724 1.0608 0
M  V30 57 H 4.3999 0.725 3.454 0
M  V30 58 H -1.6547 -1.4916 -5.2195 0
M  V30 59 H -0.9699 0.144 -5.163 0
M  V30 60 H -0.332 -1.0744 -6.3276 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 3 4
M  V30 4 1 4 5
M  V30 5 2 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 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 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 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 2 24 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 2 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 2 30 34
M  V30 34 1 33 35
M  V30 35 1 9 10
M  V30 36 1 15 16
M  V30 37 1 31 34
M  V30 38 1 2 36
M  V30 39 1 3 37
M  V30 40 1 6 38
M  V30 41 1 8 39
M  V30 42 1 11 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 17 46
M  V30 49 1 18 47
M  V30 50 1 23 48
M  V30 51 1 25 49
M  V30 52 1 26 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 57 1 30 55
M  V30 58 1 31 56
M  V30 59 1 34 57
M  V30 60 1 35 58
M  V30 61 1 35 59
M  V30 62 1 35 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 15 16 20 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05116

>  <SMILES>
COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O)OC1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB05123
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0209 -5.2142 -4.9023 0
M  V30 2 C -2.1257 -4.0169 -5.1145 0
M  V30 3 O -2.9995 -3.5809 -6.0443 0
M  V30 4 C -1.3864 -2.8894 -4.3965 0
M  V30 5 C -2.3961 -2.2092 -3.4387 0
M  V30 6 C -0.2072 -3.5036 -3.6222 0
M  V30 7 C -0.8287 -1.9057 -5.4378 0
M  V30 8 C -1.8378 -1.0471 -2.6084 0
M  V30 9 C -2.9209 -0.4479 -1.7028 0
M  V30 10 C -2.4034 0.7354 -0.8899 0
M  V30 11 O -1.3707 0.2892 -0.0138 0
M  V30 12 C -0.846 1.3561 0.774 0
M  V30 13 C 0.2502 0.7913 1.67 0
M  V30 14 C 0.8708 1.8726 2.5553 0
M  V30 15 C 1.9736 1.2888 3.4465 0
M  V30 16 C 2.6604 2.2946 4.4035 0
M  V30 17 C 3.7408 1.532 5.1681 0
M  V30 18 C 1.6661 2.9073 5.4033 0
M  V30 19 C 3.3373 3.4361 3.6249 0
M  V30 20 O 4.9453 1.5829 4.9779 0
M  V30 21 O 3.2497 0.7038 6.1113 0
M  V30 22 H -3.3992 -4.4057 -6.3919 0
M  V30 23 H -2.8065 -2.9666 -2.7563 0
M  V30 24 H -3.2529 -1.8408 -4.0193 0
M  V30 25 H 0.426 -2.7357 -3.1662 0
M  V30 26 H 0.4308 -4.101 -4.2844 0
M  V30 27 H -0.5592 -4.1675 -2.8242 0
M  V30 28 H -0.2642 -2.4345 -6.2149 0
M  V30 29 H -1.6314 -1.3525 -5.9384 0
M  V30 30 H -0.1547 -1.1723 -4.9827 0
M  V30 31 H -1.4534 -0.2629 -3.2696 0
M  V30 32 H -1.0029 -1.3954 -1.9915 0
M  V30 33 H -3.2806 -1.2259 -1.0186 0
M  V30 34 H -3.7717 -0.1192 -2.3107 0
M  V30 35 H -2.0144 1.5133 -1.557 0
M  V30 36 H -3.224 1.1563 -0.2978 0
M  V30 37 H -1.6476 1.7905 1.3823 0
M  V30 38 H -0.4361 2.1305 0.1156 0
M  V30 39 H -0.1664 -0.0132 2.2889 0
M  V30 40 H 1.0214 0.3219 1.0466 0
M  V30 41 H 0.0857 2.3225 3.1727 0
M  V30 42 H 1.2804 2.6627 1.9168 0
M  V30 43 H 2.7375 0.827 2.8057 0
M  V30 44 H 1.5461 0.4656 4.0352 0
M  V30 45 H 0.9697 3.5955 4.9127 0
M  V30 46 H 2.1909 3.4704 6.1841 0
M  V30 47 H 1.0714 2.1346 5.9035 0
M  V30 48 H 3.9377 4.0666 4.2918 0
M  V30 49 H 4.0106 3.0455 2.8533 0
M  V30 50 H 2.605 4.0862 3.1348 0
M  V30 51 H 4.0477 0.2762 6.487 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 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 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 3 22
M  V30 22 1 5 23
M  V30 23 1 5 24
M  V30 24 1 6 25
M  V30 25 1 6 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 7 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 8 32
M  V30 32 1 9 33
M  V30 33 1 9 34
M  V30 34 1 10 35
M  V30 35 1 10 36
M  V30 36 1 12 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 14 42
M  V30 42 1 15 43
M  V30 43 1 15 44
M  V30 44 1 18 45
M  V30 45 1 18 46
M  V30 46 1 18 47
M  V30 47 1 19 48
M  V30 48 1 19 49
M  V30 49 1 19 50
M  V30 50 1 21 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05123

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

>  <SYNONYMS>


$$$$
DB05129
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 82 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0271 -0.9715 5.5959 0
M  V30 2 C 4.39 -0.1795 4.9083 0
M  V30 3 O 4.0688 1.0961 5.3581 0
M  V30 4 C 3.9332 -0.5611 3.5512 0
M  V30 5 C 3.3291 2.0111 4.5817 0
M  V30 6 C 4.2185 -1.8323 3.0226 0
M  V30 7 C 3.2103 0.3559 2.7959 0
M  V30 8 C 2.8886 1.6668 3.3074 0
M  V30 9 C 3.0624 3.2527 5.1418 0
M  V30 10 O 4.9259 -2.768 3.7463 0
M  V30 11 C 3.791 -2.2048 1.7234 0
M  V30 12 C 2.7934 -0.0131 1.5217 0
M  V30 13 C 2.1475 2.5997 2.5637 0
M  V30 14 C 2.331 4.1809 4.4056 0
M  V30 15 C 3.0625 -1.278 0.9382 0
M  V30 16 C 4.0748 -3.4784 1.1845 0
M  V30 17 O 2.044 0.9307 0.7785 0
M  V30 18 C 1.674 2.2014 1.2036 0
M  V30 19 C 1.8637 3.8737 3.113 0
M  V30 20 C 2.6463 -1.676 -0.364 0
M  V30 21 C 3.6693 -3.8399 -0.0996 0
M  V30 22 O 0.9917 2.9042 0.4687 0
M  V30 23 C 1.0779 4.9259 2.3757 0
M  V30 24 O 1.9949 -0.765 -1.1593 0
M  V30 25 C 2.9635 -2.935 -0.8792 0
M  V30 26 C 0.7205 -1.207 -1.6417 0 CFG=2
M  V30 27 O 0.7734 -1.6747 -2.9959 0
M  V30 28 C -0.3378 -0.0811 -1.4484 0 CFG=2
M  V30 29 C 1.0133 -0.673 -3.9865 0 CFG=1
M  V30 30 O -1.6723 -0.616 -1.6026 0
M  V30 31 C -0.1331 1.0662 -2.471 0 CFG=2
M  V30 32 C 0.0076 0.4903 -3.8969 0 CFG=1
M  V30 33 C 2.4885 -0.2755 -4.0504 0
M  V30 34 C -2.164 -1.231 -0.4022 0 CFG=1
M  V30 35 O 1.0552 1.8297 -2.1862 0
M  V30 36 C -1.29 2.0785 -2.4292 0
M  V30 37 O 0.3593 1.5341 -4.8144 0
M  V30 38 O -2.6705 -0.2467 0.5034 0
M  V30 39 C -3.2449 -2.2824 -0.7541 0 CFG=2
M  V30 40 C -3.7969 0.4762 -0.0153 0 CFG=1
M  V30 41 N -2.7441 -3.3116 -1.6986 0
M  V30 42 C -4.5071 -1.575 -1.3002 0 CFG=2
M  V30 43 C -4.9666 -0.4785 -0.3109 0 CFG=1
M  V30 44 C -4.1621 1.5377 1.0167 0
M  V30 45 O -5.5007 -2.5914 -1.5384 0
M  V30 46 O -5.4583 -1.057 0.9059 0
M  V30 47 C -6.6812 -2.1076 -2.1624 0
M  V30 48 H 3.418 3.4976 6.1393 0
M  V30 49 H 5.1731 -2.3953 4.6221 0
M  V30 50 H 2.1244 5.1546 4.8491 0
M  V30 51 H 4.6337 -4.2059 1.7731 0
M  V30 52 H 3.9164 -4.8231 -0.4919 0
M  V30 53 H 0.0623 4.5726 2.1719 0
M  V30 54 H 1.5806 5.1957 1.4417 0
M  V30 55 H 0.9859 5.8447 2.9657 0
M  V30 56 H 2.6764 -3.2086 -1.8917 0
M  V30 57 H 0.3875 -2.0764 -1.063 0
M  V30 58 H -0.2341 0.3403 -0.4409 0
M  V30 59 H 0.8206 -1.1719 -4.9455 0
M  V30 60 H -0.9698 0.1009 -4.2098 0
M  V30 61 H 2.8002 0.3375 -3.2024 0
M  V30 62 H 2.7033 0.2897 -4.9629 0
M  V30 63 H 3.1218 -1.1693 -4.0446 0
M  V30 64 H -1.3522 -1.7487 0.1203 0
M  V30 65 H 0.9335 2.2701 -1.3166 0
M  V30 66 H -1.0659 2.9608 -3.0398 0
M  V30 67 H -2.2282 1.6462 -2.7898 0
M  V30 68 H -1.4444 2.4454 -1.4078 0
M  V30 69 H 1.0079 2.0851 -4.3284 0
M  V30 70 H -3.5249 -2.816 0.163 0
M  V30 71 H -3.5029 0.9886 -0.9365 0
M  V30 72 H -3.5616 -3.8485 -2.0058 0
M  V30 73 H -2.4006 -2.8399 -2.5381 0
M  V30 74 H -4.2641 -1.1086 -2.2652 0
M  V30 75 H -5.8004 0.0869 -0.7394 0
M  V30 76 H -4.3716 1.0926 1.9953 0
M  V30 77 H -3.3209 2.2245 1.1637 0
M  V30 78 H -5.0326 2.1191 0.6978 0
M  V30 79 H -4.6899 -1.3248 1.4417 0
M  V30 80 H -7.2668 -1.5006 -1.4669 0
M  V30 81 H -7.2894 -2.9685 -2.4536 0
M  V30 82 H -6.4403 -1.5326 -3.0615 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 2 9 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 1 26 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 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 45 47
M  V30 47 1 7 8
M  V30 48 1 12 15
M  V30 49 1 14 19
M  V30 50 1 17 18
M  V30 51 2 21 25
M  V30 52 1 31 32
M  V30 53 1 42 43
M  V30 54 1 9 48
M  V30 55 1 10 49
M  V30 56 1 14 50
M  V30 57 1 16 51
M  V30 58 1 21 52
M  V30 59 1 23 53
M  V30 60 1 23 54
M  V30 61 1 23 55
M  V30 62 1 25 56
M  V30 63 1 26 57
M  V30 64 1 28 58
M  V30 65 1 29 59
M  V30 66 1 32 60
M  V30 67 1 33 61
M  V30 68 1 33 62
M  V30 69 1 33 63
M  V30 70 1 34 64
M  V30 71 1 35 65
M  V30 72 1 36 66
M  V30 73 1 36 67
M  V30 74 1 36 68
M  V30 75 1 37 69
M  V30 76 1 39 70
M  V30 77 1 40 71
M  V30 78 1 41 72
M  V30 79 1 41 73
M  V30 80 1 42 74
M  V30 81 1 43 75
M  V30 82 1 44 76
M  V30 83 1 44 77
M  V30 84 1 44 78
M  V30 85 1 46 79
M  V30 86 1 47 80
M  V30 87 1 47 81
M  V30 88 1 47 82
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 26 28 29 31 32 34 39 40 42 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05129

>  <SMILES>
CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC3=CC=CC4=C3C3=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O3)=C4O)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O

>  <SYNONYMS>


$$$$
DB05134
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 86 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1532 1.891 -1.891 0
M  V30 2 C 3.5162 1.8789 -0.7278 0
M  V30 3 N 2.9055 2.4426 0.3738 0
M  V30 4 C 4.7562 1.1418 -0.3375 0
M  V30 5 C 1.6704 3.0495 0.4495 0
M  V30 6 C 4.7033 0.0484 0.4496 0
M  V30 7 C 6.0193 1.6959 -0.9163 0
M  V30 8 C 0.8591 3.4601 -0.7345 0
M  V30 9 C 1.1575 3.3236 1.6512 0
M  V30 10 C 3.4938 -0.5933 0.9305 0
M  V30 11 O 1.3624 3.9035 -1.7594 0
M  V30 12 C -0.6314 3.4286 -0.5766 0
M  V30 13 C -0.1977 3.8615 1.794 0
M  V30 14 C 3.4923 -1.6145 1.8015 0
M  V30 15 C -1.1601 3.7252 0.6306 0
M  V30 16 C -1.376 3.1639 -1.8634 0
M  V30 17 O -0.5666 4.3083 2.8787 0
M  V30 18 C 2.2682 -2.3832 2.2785 0 CFG=2
M  V30 19 N -2.4733 3.9163 1.0432 0
M  V30 20 C -1.3751 1.707 -2.4079 0 CFG=2
M  V30 21 O 2.7692 -3.5983 2.8703 0
M  V30 22 C 1.2291 -2.7207 1.149 0 CFG=1
M  V30 23 C -3.7036 4.1763 0.3448 0
M  V30 24 C -1.4327 0.6188 -1.3076 0
M  V30 25 C -0.19 1.4558 -3.3461 0
M  V30 26 C 3.0064 -3.4793 4.2682 0
M  V30 27 O 1.8425 -3.5921 0.1712 0
M  V30 28 C -0.0541 -3.4134 1.616 0
M  V30 29 C -4.4415 2.886 0.189 0
M  V30 30 C -2.0976 -0.6904 -1.778 0 CFG=2
M  V30 31 C 2.0248 -3.0805 -1.0613 0
M  V30 32 C -1.3064 -2.9589 1.3789 0
M  V30 33 C 0.1115 -4.7529 2.2946 0
M  V30 34 C -5.0191 2.4661 -0.9445 0
M  V30 35 O -3.5283 -0.4855 -1.8083 0
M  V30 36 C -1.7963 -1.9217 -0.874 0 CFG=1
M  V30 37 O 1.7046 -1.9683 -1.4487 0
M  V30 38 N 2.6304 -3.9941 -1.8501 0
M  V30 39 C -1.743 -1.6862 0.6609 0 CFG=1
M  V30 40 C -4.0883 -0.7177 -3.0983 0
M  V30 41 O -2.7558 -2.9526 -1.1776 0
M  V30 42 C -3.0805 -1.2247 1.2553 0
M  V30 43 H 3.3926 2.2978 1.2505 0
M  V30 44 H 5.6386 -0.4455 0.7104 0
M  V30 45 H 6.8985 1.1284 -0.5941 0
M  V30 46 H 5.987 1.6673 -2.0103 0
M  V30 47 H 6.1599 2.7349 -0.6002 0
M  V30 48 H 1.68 3.1344 2.5802 0
M  V30 49 H 2.5506 -0.2497 0.5109 0
M  V30 50 H 4.4428 -1.9628 2.2013 0
M  V30 51 H -1.0169 3.8495 -2.6423 0
M  V30 52 H -2.4218 3.4401 -1.7512 0
M  V30 53 H 1.758 -1.7859 3.0465 0
M  V30 54 H -2.5279 4.0973 2.0506 0
M  V30 55 H -2.2775 1.6301 -3.0269 0
M  V30 56 H 0.9432 -1.7708 0.6897 0
M  V30 57 H -4.3169 4.8375 0.9689 0
M  V30 58 H -3.546 4.7137 -0.5943 0
M  V30 59 H -2.0079 1.0088 -0.4619 0
M  V30 60 H -0.4145 0.4148 -0.9546 0
M  V30 61 H 0.756 1.4326 -2.8015 0
M  V30 62 H -0.125 2.2339 -4.1137 0
M  V30 63 H -0.2956 0.4968 -3.8631 0
M  V30 64 H 2.0722 -3.2676 4.7973 0
M  V30 65 H 3.4012 -4.4323 4.6301 0
M  V30 66 H 3.7413 -2.6961 4.4759 0
M  V30 67 H -4.5079 2.252 1.07 0
M  V30 68 H -1.7467 -0.944 -2.7865 0
M  V30 69 H -2.1389 -3.594 1.688 0
M  V30 70 H 0.8284 -5.3823 1.7585 0
M  V30 71 H 0.4517 -4.6219 3.3252 0
M  V30 72 H -0.8295 -5.3128 2.3355 0
M  V30 73 H -4.9851 3.0509 -1.8577 0
M  V30 74 H -5.5256 1.5061 -0.9819 0
M  V30 75 H -0.8233 -2.3136 -1.1848 0
M  V30 76 H 2.833 -3.7582 -2.809 0
M  V30 77 H 2.8628 -4.9002 -1.475 0
M  V30 78 H -1.0125 -0.901 0.8834 0
M  V30 79 H -3.9053 -1.7472 -3.4197 0
M  V30 80 H -5.1682 -0.5595 -3.0341 0
M  V30 81 H -3.6774 -0.0176 -3.8306 0
M  V30 82 H -3.6205 -2.4994 -1.1661 0
M  V30 83 H -2.9945 -1.0859 2.3395 0
M  V30 84 H -3.8802 -1.9522 1.0785 0
M  V30 85 H -3.3997 -0.2679 0.8347 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 2 5 9
M  V30 9 1 6 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 2 12 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 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 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 23 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 1 32 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 39 42
M  V30 42 1 13 15
M  V30 43 1 36 39
M  V30 44 1 3 43
M  V30 45 1 6 44
M  V30 46 1 7 45
M  V30 47 1 7 46
M  V30 48 1 7 47
M  V30 49 1 9 48
M  V30 50 1 10 49
M  V30 51 1 14 50
M  V30 52 1 16 51
M  V30 53 1 16 52
M  V30 54 1 18 53
M  V30 55 1 19 54
M  V30 56 1 20 55
M  V30 57 1 22 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 25 63
M  V30 65 1 26 64
M  V30 66 1 26 65
M  V30 67 1 26 66
M  V30 68 1 29 67
M  V30 69 1 30 68
M  V30 70 1 32 69
M  V30 71 1 33 70
M  V30 72 1 33 71
M  V30 73 1 33 72
M  V30 74 1 34 73
M  V30 75 1 34 74
M  V30 76 1 36 75
M  V30 77 1 38 76
M  V30 78 1 38 77
M  V30 79 1 39 78
M  V30 80 1 40 79
M  V30 81 1 40 80
M  V30 82 1 40 81
M  V30 83 1 41 82
M  V30 84 1 42 83
M  V30 85 1 42 84
M  V30 86 1 42 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 18 20 22 30 36 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05134

>  <SMILES>
[H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)C(C)=C([H])[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCC=C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC

>  <SYNONYMS>
17AAG; Tanespimycin; tanespimycina

$$$$
DB05137
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.6565 1.1912 1.9859 0
M  V30 2 C -3.1801 0.1207 2.3604 0
M  V30 3 C -3.734 -0.5302 3.5852 0
M  V30 4 C -2.0697 -0.5839 1.595 0
M  V30 5 C -4.52 0.2418 4.4519 0
M  V30 6 C -3.5069 -1.8794 3.8833 0
M  V30 7 C -1.2273 0.3875 0.7282 0 CFG=2
M  V30 8 C -5.0598 -0.3235 5.6087 0
M  V30 9 C -4.0493 -2.4418 5.0424 0
M  V30 10 N -0.22 -0.3048 -0.1436 0
M  V30 11 C -0.4941 1.3603 1.6788 0
M  V30 12 C -4.8222 -1.6643 5.904 0
M  V30 13 C 0.5625 0.6854 -0.9585 0 CFG=1
M  V30 14 C -0.865 -1.3049 -1.0083 0
M  V30 15 C 0.3185 2.3834 0.9122 0
M  V30 16 C 1.2816 1.6823 -0.0266 0
M  V30 17 C 1.602 0.0068 -1.8968 0
M  V30 18 C 2.5032 0.9617 -2.6989 0 CFG=2
M  V30 19 O 1.7038 1.8553 -3.4728 0
M  V30 20 C 3.4253 0.182 -3.6188 0
M  V30 21 C 3.048 -0.1517 -4.9285 0
M  V30 22 C 4.6748 -0.2541 -3.1492 0
M  V30 23 C 3.901 -0.8905 -5.7505 0
M  V30 24 C 5.527 -0.9935 -3.972 0
M  V30 25 C 5.1401 -1.3105 -5.2723 0
M  V30 26 H -2.5884 -1.3244 0.9796 0
M  V30 27 H -1.4033 -1.1048 2.2914 0
M  V30 28 H -4.715 1.2896 4.2296 0
M  V30 29 H -2.9239 -2.5182 3.2265 0
M  V30 30 H -1.9072 0.9653 0.0863 0
M  V30 31 H -5.667 0.283 6.2763 0
M  V30 32 H -3.8723 -3.4901 5.2718 0
M  V30 33 H -1.2017 1.8993 2.3177 0
M  V30 34 H 0.1675 0.7981 2.3515 0
M  V30 35 H -5.2441 -2.1051 6.8042 0
M  V30 36 H -0.1421 1.2473 -1.5877 0
M  V30 37 H -1.5856 -0.849 -1.6958 0
M  V30 38 H -1.3719 -2.0799 -0.428 0
M  V30 39 H -0.1336 -1.8748 -1.5878 0
M  V30 40 H -0.3504 3.0372 0.3395 0
M  V30 41 H 0.8729 3.0218 1.6092 0
M  V30 42 H 2.0494 1.1587 0.5579 0
M  V30 43 H 1.7931 2.4596 -0.6025 0
M  V30 44 H 1.061 -0.5988 -2.6337 0
M  V30 45 H 2.2265 -0.6809 -1.3111 0
M  V30 46 H 3.1325 1.5699 -2.0397 0
M  V30 47 H 1.4851 2.6146 -2.9084 0
M  V30 48 H 2.0825 0.1694 -5.3147 0
M  V30 49 H 4.9922 -0.0213 -2.1351 0
M  V30 50 H 3.596 -1.1362 -6.7641 0
M  V30 51 H 6.4924 -1.3231 -3.5975 0
M  V30 52 H 5.8034 -1.885 -5.913 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 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 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 9 12
M  V30 26 1 15 16
M  V30 27 1 24 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 8 31
M  V30 34 1 9 32
M  V30 35 1 11 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 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 15 41
M  V30 44 1 16 42
M  V30 45 1 16 43
M  V30 46 1 17 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05137

>  <SMILES>
CN1[C@H](C[C@H](O)C2=CC=CC=C2)CCC[C@@H]1CC(=O)C1=CC=CC=C1

>  <SYNONYMS>
Lobelina

$$$$
DB05143
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -5.3496 1.1329 0.5663 0
M  V30 2 O -5.8182 -0.0316 -0.2328 0
M  V30 3 O -3.9061 1.755 0.2827 0
M  V30 4 O -6.3266 2.3948 0.4626 0
M  V30 5 O -5.3736 0.8909 2.1574 0
M  V30 6 C -2.8838 1.0154 -0.2503 0
M  V30 7 C -2.4457 -0.1874 0.3151 0
M  V30 8 C -2.2708 1.5271 -1.4046 0
M  V30 9 O -3.053 -0.6951 1.4312 0
M  V30 10 C -1.4207 -0.9274 -0.2958 0
M  V30 11 O -2.7707 2.7154 -1.8747 0
M  V30 12 C -1.2496 0.796 -2.0115 0
M  V30 13 P -2.661 -0.2363 2.9195 0
M  V30 14 C -0.8412 -0.4272 -1.4696 0
M  V30 15 C -1.0074 -2.2365 0.2408 0
M  V30 16 C -2.0495 3.3495 -2.9238 0
M  V30 17 O -3.3095 -1.003 4.0239 0
M  V30 18 O -2.945 1.333 3.004 0
M  V30 19 O -1.0654 -0.2882 3.0116 0
M  V30 20 C 0.2407 -2.6785 0.4769 0
M  V30 21 C 1.5049 -1.9485 0.2949 0
M  V30 22 C 2.5624 -2.5801 -0.3744 0
M  V30 23 C 1.6867 -0.6597 0.8164 0
M  V30 24 C 3.7836 -1.9245 -0.5516 0
M  V30 25 C 2.8914 0.022 0.6381 0
M  V30 26 O 4.8691 -2.4551 -1.2005 0
M  V30 27 C 3.9296 -0.6154 -0.0604 0
M  V30 28 O 3.1478 1.2894 1.0957 0
M  V30 29 C 4.8288 -3.8407 -1.5119 0
M  V30 30 O 5.1421 0.0245 -0.2019 0
M  V30 31 C 2.0892 1.9679 1.7607 0
M  V30 32 C 5.1462 0.7879 -1.4065 0
M  V30 33 H -6.4925 2.63 -0.4691 0
M  V30 34 H -6.1968 0.4142 2.3902 0
M  V30 35 H -0.7616 1.134 -2.9197 0
M  V30 36 H -0.0632 -0.9908 -1.9812 0
M  V30 37 H -1.838 -2.9044 0.4675 0
M  V30 38 H -1.0063 3.526 -2.6407 0
M  V30 39 H -2.5139 4.3233 -3.1068 0
M  V30 40 H -2.1166 2.7702 -3.8503 0
M  V30 41 H -3.9189 1.4742 2.997 0
M  V30 42 H -0.7933 -0.3882 3.9416 0
M  V30 43 H 0.3589 -3.6921 0.8578 0
M  V30 44 H 2.4046 -3.5819 -0.7605 0
M  V30 45 H 0.8668 -0.2043 1.3613 0
M  V30 46 H 4.6557 -4.4466 -0.616 0
M  V30 47 H 5.8052 -4.1204 -1.9189 0
M  V30 48 H 4.0772 -4.047 -2.2808 0
M  V30 49 H 1.2248 2.0973 1.1007 0
M  V30 50 H 2.4507 2.9644 2.0325 0
M  V30 51 H 1.8099 1.4526 2.6857 0
M  V30 52 H 5.0116 0.1484 -2.2857 0
M  V30 53 H 6.1225 1.2746 -1.4905 0
M  V30 54 H 4.3802 1.5708 -1.3873 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 1 8 11
M  V30 11 2 8 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 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 15 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 1 24 26
M  V30 26 2 24 27
M  V30 27 1 25 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 12 14
M  V30 33 1 25 27
M  V30 34 1 4 33
M  V30 35 1 5 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 16 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 22 44
M  V30 46 1 23 45
M  V30 47 1 29 46
M  V30 48 1 29 47
M  V30 49 1 29 48
M  V30 50 1 31 49
M  V30 51 1 31 50
M  V30 52 1 31 51
M  V30 53 1 32 52
M  V30 54 1 32 53
M  V30 55 1 32 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05143

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

>  <SYNONYMS>
CA1P; Combretastatin A-1 bis(phosphate); Combretastatin A1 diphosphate; OXI4503

$$$$
DB05152
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 S 0.8845 0.1607 -1.1259 0
M  V30 2 C -0.1319 -0.01 0.3891 0
M  V30 3 C -0.0933 -1.0423 -2.094 0 CFG=2
M  V30 4 N -0.8634 -1.2386 0.1825 0
M  V30 5 C -1.1101 1.1661 0.5138 0
M  V30 6 C 0.7567 -0.1224 1.6327 0
M  V30 7 C -0.9157 -1.8022 -1.0646 0
M  V30 8 C 0.837 -1.9482 -2.8995 0
M  V30 9 C -0.4215 2.4549 0.9677 0
M  V30 10 C 1.369 1.2195 2.0382 0
M  V30 11 O -1.5879 -2.8004 -1.2878 0
M  V30 12 C 0.1045 -2.7043 -4.002 0
M  V30 13 N 0.3874 2.2998 2.1806 0
M  V30 14 C -0.4217 2.1751 3.39 0
M  V30 15 H -0.7752 -0.4819 -2.7417 0
M  V30 16 H -1.4067 -1.6742 0.9166 0
M  V30 17 H -1.893 0.9091 1.2407 0
M  V30 18 H -1.6431 1.3441 -0.4295 0
M  V30 19 H 0.1599 -0.5064 2.4714 0
M  V30 20 H 1.5531 -0.8636 1.4848 0
M  V30 21 H 1.3337 -2.675 -2.2445 0
M  V30 22 H 1.623 -1.3534 -3.3816 0
M  V30 23 H 0.2243 2.8309 0.1646 0
M  V30 24 H -1.1749 3.2387 1.1163 0
M  V30 25 H 1.931 1.0972 2.9726 0
M  V30 26 H 2.1165 1.5242 1.2953 0
M  V30 27 H -0.64 -3.3939 -3.5956 0
M  V30 28 H -0.4013 -2.0118 -4.6824 0
M  V30 29 H 0.8167 -3.2932 -4.5888 0
M  V30 30 H -1.0757 3.047 3.5035 0
M  V30 31 H -1.0479 1.2777 3.4001 0
M  V30 32 H 0.2197 2.152 4.278 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 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 13 14
M  V30 14 1 4 7
M  V30 15 1 10 13
M  V30 16 1 3 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 6 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 12 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 14 32
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>
DB05152

>  <SMILES>
CC[C@@H]1SC2(CCN(C)CC2)NC1=O

>  <SYNONYMS>


$$$$
DB05154
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 F 5.0476 2.2772 3.4172 0
M  V30 2 C 5.6677 2.2181 2.2189 0
M  V30 3 F 6.3957 1.083 2.1446 0
M  V30 4 F 6.5172 3.2662 2.1354 0
M  V30 5 O 4.7368 2.3009 1.1548 0
M  V30 6 C 3.7849 1.3264 1.0645 0
M  V30 7 C 3.6287 0.2352 1.9196 0
M  V30 8 C 2.9017 1.479 -0.0073 0
M  V30 9 C 2.6 -0.6906 1.7038 0
M  V30 10 C 1.8754 0.5569 -0.2242 0
M  V30 11 C 1.7109 -0.5376 0.6331 0
M  V30 12 C 0.614 -1.5402 0.3855 0
M  V30 13 O -0.6315 -0.8476 0.3506 0
M  V30 14 C -1.787 -1.6966 0.3712 0 CFG=2
M  V30 15 C -1.9321 -2.5571 -0.8966 0
M  V30 16 C -3.0134 -0.7865 0.487 0
M  V30 17 O -2.0798 -1.7791 -2.0898 0
M  V30 18 N -3.3539 -0.2285 -0.805 0
M  V30 19 C -2.8977 -0.7358 -1.9909 0
M  V30 20 C -4.144 0.8489 -1.0734 0
M  V30 21 N -3.337 -0.0456 -3.015 0
M  V30 22 C -4.1166 0.9492 -2.4531 0
M  V30 23 N -4.7885 1.9326 -3.2731 0 CHG=1
M  V30 24 O -5.4726 2.7776 -2.6748 0
M  V30 25 O -4.6421 1.8639 -4.5003 0 CHG=-1
M  V30 26 H 4.2854 0.0655 2.768 0
M  V30 27 H 3.0083 2.3244 -0.6836 0
M  V30 28 H 2.501 -1.5326 2.3857 0
M  V30 29 H 1.1971 0.6994 -1.0639 0
M  V30 30 H 0.8008 -2.038 -0.5716 0
M  V30 31 H 0.596 -2.2945 1.1804 0
M  V30 32 H -1.7296 -2.3325 1.2624 0
M  V30 33 H -2.8017 -3.2209 -0.8091 0
M  V30 34 H -1.0557 -3.1957 -1.0393 0
M  V30 35 H -3.8906 -1.3539 0.817 0
M  V30 36 H -2.8352 0.048 1.1735 0
M  V30 37 H -4.6331 1.4392 -0.3104 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 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 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 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 10 11
M  V30 26 1 18 19
M  V30 27 1 21 22
M  V30 28 1 7 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 12 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 16 36
M  V30 39 1 20 37
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>
DB05154

>  <SMILES>
[O-][N+](=O)C1=CN2C[C@@H](COC2=N1)OCC1=CC=C(OC(F)(F)F)C=C1

>  <SYNONYMS>
Pretomanid

$$$$
DB05171
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 4.6292 6.2293 -2.8713 0
M  V30 2 C 3.432 5.9031 -2.3665 0
M  V30 3 C 3.3366 5.4733 -1.0501 0
M  V30 4 C 2.3029 5.9958 -3.1693 0
M  V30 5 C 2.0884 5.1318 -0.5243 0
M  V30 6 C 1.0546 5.6537 -2.6448 0
M  V30 7 C 0.9273 5.2222 -1.3106 0
M  V30 8 C -0.4455 4.8389 -0.7705 0 CFG=1
M  V30 9 N -0.6752 3.3803 -0.8354 0
M  V30 10 C -0.7944 5.4869 0.5774 0
M  V30 11 C -0.1423 2.5343 0.1305 0
M  V30 12 C -1.2504 2.8733 -2.0764 0
M  V30 13 O 0.4373 2.9414 1.1357 0
M  V30 14 C -0.3105 1.0514 -0.0799 0
M  V30 15 C -1.9404 1.5395 -1.8907 0
M  V30 16 C 0.0984 0.2554 0.93 0
M  V30 17 C -0.9312 0.5494 -1.3493 0
M  V30 18 C 0.0327 -1.2088 0.9256 0
M  V30 19 C -0.8853 -1.8611 1.7618 0
M  V30 20 C 0.8826 -1.9562 0.1067 0
M  V30 21 C -0.9727 -3.2588 1.7805 0
M  V30 22 C 0.807 -3.348 0.1085 0
M  V30 23 O -1.8275 -3.9639 2.5844 0
M  V30 24 C -0.1219 -3.9961 0.9371 0
M  V30 25 C -2.5985 -3.2389 3.535 0
M  V30 26 N -0.1757 -5.4085 0.8975 0
M  V30 27 C -1.2968 -6.1964 0.7893 0
M  V30 28 C 0.8992 -6.2684 0.8901 0
M  V30 29 N -1.0013 -7.4765 0.7159 0
M  V30 30 C 0.3684 -7.5366 0.7857 0
M  V30 31 C 1.0657 -8.84 0.7457 0
M  V30 32 H 4.231 5.4008 -0.4398 0
M  V30 33 H 2.4014 6.3317 -4.1964 0
M  V30 34 H 2.0341 4.7841 0.5057 0
M  V30 35 H 0.179 5.7273 -3.2862 0
M  V30 36 H -1.1842 5.284 -1.4523 0
M  V30 37 H -0.7965 6.5792 0.4825 0
M  V30 38 H -1.7919 5.1754 0.9065 0
M  V30 39 H -0.0897 5.2454 1.3771 0
M  V30 40 H -0.4417 2.7969 -2.8128 0
M  V30 41 H -1.9855 3.593 -2.4533 0
M  V30 42 H -2.3405 1.1857 -2.8472 0
M  V30 43 H -2.7852 1.6403 -1.1975 0
M  V30 44 H 0.5178 0.6785 1.8424 0
M  V30 45 H -1.4409 -0.4088 -1.1997 0
M  V30 46 H -0.1396 0.3829 -2.0907 0
M  V30 47 H -1.5251 -1.2486 2.3903 0
M  V30 48 H 1.6062 -1.4597 -0.5363 0
M  V30 49 H 1.4648 -3.9111 -0.5499 0
M  V30 50 H -1.9559 -2.6858 4.228 0
M  V30 51 H -3.1732 -3.9632 4.1204 0
M  V30 52 H -3.3114 -2.5739 3.0368 0
M  V30 53 H -2.2953 -5.7816 0.7564 0
M  V30 54 H 1.9178 -5.9183 0.9752 0
M  V30 55 H 0.8305 -9.3682 -0.1833 0
M  V30 56 H 0.7516 -9.4645 1.5878 0
M  V30 57 H 2.1513 -8.7125 0.801 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 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 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 1 21 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 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 6 7
M  V30 32 1 15 17
M  V30 33 1 22 24
M  V30 34 1 29 30
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 5 34
M  V30 38 1 6 35
M  V30 39 1 8 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 10 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 52 1 22 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 55 1 25 52
M  V30 56 1 27 53
M  V30 57 1 28 54
M  V30 58 1 31 55
M  V30 59 1 31 56
M  V30 60 1 31 57
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>
DB05171

>  <SMILES>
[H]\C(C1=CC(OC)=C(C=C1)N1C=NC(C)=C1)=C1\CCCN(C1=O)[C@@]([H])(C)C1=CC=C(F)C=C1

>  <SYNONYMS>


$$$$
DB05186
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.1825 2.1293 2.2082 0
M  V30 2 C 2.3704 1.6387 2.9232 0 CFG=1
M  V30 3 C -0.0421 2.0868 3.0249 0
M  V30 4 C 2.3636 0.0987 3.1285 0 CFG=2
M  V30 5 C 3.6485 2.0183 2.1218 0 CFG=1
M  V30 6 C -1.2465 2.6314 2.2217 0
M  V30 7 C 3.6144 -0.3021 3.9368 0
M  V30 8 C 2.3987 -0.6297 1.7694 0
M  V30 9 C 4.8909 1.6065 2.9362 0
M  V30 10 C 3.6824 1.2814 0.7662 0
M  V30 11 N -1.3042 2.1077 0.8477 0
M  V30 12 C 4.8897 0.0874 3.1725 0 CFG=2
M  V30 13 C 3.6676 -0.2398 0.9922 0 CFG=1
M  V30 14 C -1.8456 0.7505 0.8123 0
M  V30 15 C 4.9053 -0.6367 1.8156 0
M  V30 16 C -1.8545 0.2559 -0.6044 0
M  V30 17 C -2.9157 -0.0355 -1.3852 0
M  V30 18 C -2.7062 -0.555 -2.7968 0
M  V30 19 C -4.3522 0.1625 -0.9814 0
M  V30 20 C -3.109 -2.0263 -2.9488 0
M  V30 21 C -2.8245 -2.5342 -4.3374 0
M  V30 22 C -3.7068 -2.7428 -5.3342 0
M  V30 23 C -5.1808 -2.4537 -5.2578 0
M  V30 24 C -3.2508 -3.2923 -6.6607 0
M  V30 25 H 1.3386 3.0957 1.9164 0
M  V30 26 H 2.4224 2.1388 3.9001 0
M  V30 27 H -0.2651 1.0592 3.3281 0
M  V30 28 H 0.0802 2.6886 3.9329 0
M  V30 29 H 1.4774 -0.2175 3.6889 0
M  V30 30 H 3.6797 3.1014 1.9502 0
M  V30 31 H -1.1386 3.7203 2.1434 0
M  V30 32 H -2.1838 2.4525 2.7616 0
M  V30 33 H 3.6068 -1.383 4.1245 0
M  V30 34 H 3.5994 0.1896 4.9174 0
M  V30 35 H 1.5066 -0.3879 1.1795 0
M  V30 36 H 2.381 -1.7149 1.9305 0
M  V30 37 H 4.9013 2.1359 3.897 0
M  V30 38 H 5.8026 1.9013 2.402 0
M  V30 39 H 4.5856 1.5664 0.2122 0
M  V30 40 H 2.8298 1.577 0.1434 0
M  V30 41 H -0.3309 2.0546 0.5299 0
M  V30 42 H 5.7729 -0.198 3.7546 0
M  V30 43 H 3.6848 -0.758 0.027 0
M  V30 44 H -2.8451 0.7292 1.2555 0
M  V30 45 H -1.2235 0.0656 1.4005 0
M  V30 46 H 4.92 -1.7226 1.9703 0
M  V30 47 H 5.8192 -0.3813 1.2652 0
M  V30 48 H -0.8573 0.0973 -1.0139 0
M  V30 49 H -1.6551 -0.4362 -3.0926 0
M  V30 50 H -3.2821 0.0675 -3.4943 0
M  V30 51 H -4.4678 0.7829 -0.0896 0
M  V30 52 H -4.8303 -0.8023 -0.787 0
M  V30 53 H -4.9047 0.666 -1.7823 0
M  V30 54 H -2.5385 -2.6418 -2.241 0
M  V30 55 H -4.1606 -2.1696 -2.6815 0
M  V30 56 H -1.774 -2.7639 -4.5169 0
M  V30 57 H -5.4737 -1.9302 -4.3447 0
M  V30 58 H -5.4831 -1.8182 -6.0974 0
M  V30 59 H -5.7505 -3.3871 -5.31 0
M  V30 60 H -3.7711 -4.2305 -6.8803 0
M  V30 61 H -2.1752 -3.4971 -6.6786 0
M  V30 62 H -3.4667 -2.578 -7.462 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 1 8 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 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 22 23
M  V30 23 1 22 24
M  V30 24 1 9 12
M  V30 25 1 10 13
M  V30 26 1 13 15
M  V30 27 1 1 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 5 30
M  V30 33 1 6 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 11 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 16 48
M  V30 51 1 18 49
M  V30 52 1 18 50
M  V30 53 1 19 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 58 1 21 56
M  V30 59 1 23 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 4 5 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05186

>  <SMILES>
CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

>  <SYNONYMS>


$$$$
DB05187
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.0007 7.6191 2.9622 0
M  V30 2 C -1.688 6.3841 1.714 0
M  V30 3 C -3.8067 7.5144 3.0868 0
M  V30 4 C -0.7002 5.4228 1.9538 0
M  V30 5 C -2.3623 6.3751 0.4902 0
M  V30 6 C -0.4096 4.4421 0.9981 0
M  V30 7 C -2.0756 5.3968 -0.4674 0
M  V30 8 C -1.1098 4.4148 -0.2129 0
M  V30 9 C -0.8437 3.4041 -1.2726 0
M  V30 10 O -1.0794 3.6702 -2.4468 0
M  V30 11 C -0.3314 2.0694 -0.8568 0
M  V30 12 C 0.0845 1.2013 -1.7916 0
M  V30 13 C 0.5753 -0.1499 -1.4925 0
M  V30 14 C 0.3004 -1.1839 -2.3915 0
M  V30 15 C 1.3892 -0.4252 -0.39 0
M  V30 16 C 0.7651 -2.4921 -2.1664 0
M  V30 17 C 1.8652 -1.7254 -0.1412 0
M  V30 18 C 1.4578 -2.7779 -0.9784 0
M  V30 19 C 0.5142 -3.5185 -3.2354 0
M  V30 20 C 2.8205 -1.9159 1.004 0
M  V30 21 O 1.884 -4.0537 -0.7248 0
M  V30 22 C 1.0251 -4.9122 0.0713 0
M  V30 23 C 1.8349 -6.2154 0.217 0
M  V30 24 C -0.2934 -5.2589 -0.6306 0
M  V30 25 C 0.7532 -4.377 1.4833 0
M  V30 26 O 2.9496 -6.4576 -0.22 0
M  V30 27 O 1.1954 -7.1757 0.9249 0
M  V30 28 H -4.284 7.8927 2.1793 0
M  V30 29 H -4.1405 8.1271 3.9288 0
M  V30 30 H -4.1214 6.4823 3.2636 0
M  V30 31 H -0.1415 5.4341 2.888 0
M  V30 32 H -3.1028 7.1351 0.255 0
M  V30 33 H 0.3837 3.7323 1.2127 0
M  V30 34 H -2.6063 5.4082 -1.4183 0
M  V30 35 H -0.3426 1.814 0.1943 0
M  V30 36 H 0.0456 1.4715 -2.8462 0
M  V30 37 H -0.2717 -0.9728 -3.2942 0
M  V30 38 H 1.6955 0.3813 0.2729 0
M  V30 39 H -0.5251 -3.8579 -3.201 0
M  V30 40 H 1.1791 -4.3818 -3.1382 0
M  V30 41 H 0.7067 -3.0883 -4.2247 0
M  V30 42 H 3.5785 -1.1245 0.9981 0
M  V30 43 H 2.2832 -1.876 1.9563 0
M  V30 44 H 3.3605 -2.8648 0.9367 0
M  V30 45 H -0.1101 -5.7223 -1.6054 0
M  V30 46 H -0.8918 -5.9658 -0.0445 0
M  V30 47 H -0.9111 -4.3696 -0.7895 0
M  V30 48 H 0.2241 -3.4193 1.46 0
M  V30 49 H 1.6865 -4.2346 2.0372 0
M  V30 50 H 0.1377 -5.0715 2.0668 0
M  V30 51 H 1.8346 -7.92 0.9212 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 2 9 10
M  V30 10 1 9 11
M  V30 11 2 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 16 19
M  V30 19 1 17 20
M  V30 20 1 18 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 2 23 26
M  V30 26 1 23 27
M  V30 27 1 7 8
M  V30 28 1 17 18
M  V30 29 1 3 28
M  V30 30 1 3 29
M  V30 31 1 3 30
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 19 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 20 44
M  V30 46 1 24 45
M  V30 47 1 24 46
M  V30 48 1 24 47
M  V30 49 1 25 48
M  V30 50 1 25 49
M  V30 51 1 25 50
M  V30 52 1 27 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05187

>  <SMILES>
CSC1=CC=C(C=C1)C(=O)\C=C\C1=CC(C)=C(OC(C)(C)C(O)=O)C(C)=C1

>  <SYNONYMS>


$$$$
DB05197
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.315 -3.9432 1.3393 0
M  V30 2 C 0.6301 -2.7697 1.1656 0
M  V30 3 C 1.5165 -2.0995 2.1499 0
M  V30 4 C 0.1787 -1.998 -0.0232 0
M  V30 5 C 1.3646 -0.7702 2.5653 0
M  V30 6 C 2.536 -2.8721 2.7193 0
M  V30 7 C -0.7264 -2.5354 -0.8558 0
M  V30 8 O 0.3769 0.0441 2.0777 0
M  V30 9 C 2.2628 -0.1979 3.4764 0
M  V30 10 C 3.4149 -2.3062 3.6464 0
M  V30 11 C -1.2871 -1.8559 -2.0332 0
M  V30 12 C -0.8284 -0.1026 2.8353 0
M  V30 13 C 3.2906 -0.9664 4.022 0
M  V30 14 C -2.5662 -2.2225 -2.4726 0
M  V30 15 C -0.5871 -0.8882 -2.7609 0
M  V30 16 C -1.9858 0.6101 2.1598 0
M  V30 17 O 4.2242 -0.5404 4.9249 0
M  V30 18 C -3.1456 -1.6199 -3.5971 0
M  V30 19 C -1.1666 -0.286 -3.8827 0
M  V30 20 O -2.9683 1.0639 2.7273 0
M  V30 21 O -1.888 0.6682 0.8171 0
M  V30 22 C 4.1809 0.8334 5.3151 0
M  V30 23 C -2.4471 -0.645 -4.306 0
M  V30 24 C 5.2794 1.0445 6.3158 0
M  V30 25 O -2.8903 0.0222 -5.4136 0
M  V30 26 C 6.2343 1.9959 6.3292 0
M  V30 27 C -4.1879 -0.3179 -5.9042 0
M  V30 28 C 6.3857 3.0936 5.3129 0
M  V30 29 C 7.2701 2.0232 7.4238 0
M  V30 30 C -4.4206 0.4964 -7.1437 0
M  V30 31 C -5.4826 1.2644 -7.46 0
M  V30 32 C -6.7069 1.4521 -6.6077 0
M  V30 33 C -5.5138 2.0265 -8.7598 0
M  V30 34 H 0.5812 -1.0043 -0.1708 0
M  V30 35 H 2.6552 -3.917 2.4379 0
M  V30 36 H -1.1175 -3.5319 -0.655 0
M  V30 37 H 2.1277 0.8452 3.7416 0
M  V30 38 H 4.2083 -2.9149 4.0751 0
M  V30 39 H -0.6872 0.3548 3.8213 0
M  V30 40 H -1.1124 -1.1557 2.9442 0
M  V30 41 H -3.1332 -2.9818 -1.9372 0
M  V30 42 H 0.4189 -0.5915 -2.4777 0
M  V30 43 H -4.1406 -1.9399 -3.8871 0
M  V30 44 H -0.6096 0.4672 -4.4348 0
M  V30 45 H -2.7079 1.1122 0.5172 0
M  V30 46 H 3.2251 1.0518 5.8058 0
M  V30 47 H 4.301 1.4674 4.4331 0
M  V30 48 H 5.2747 0.3079 7.1192 0
M  V30 49 H -4.9346 -0.1127 -5.1328 0
M  V30 50 H -4.2172 -1.3781 -6.1816 0
M  V30 51 H 5.5848 3.1155 4.5714 0
M  V30 52 H 6.3864 4.069 5.8113 0
M  V30 53 H 7.3335 2.9808 4.7766 0
M  V30 54 H 8.274 1.9298 6.9972 0
M  V30 55 H 7.1379 1.208 8.143 0
M  V30 56 H 7.2126 2.9664 7.9769 0
M  V30 57 H -3.5969 0.437 -7.8549 0
M  V30 58 H -6.7121 0.8331 -5.7086 0
M  V30 59 H -6.7888 2.4977 -6.2929 0
M  V30 60 H -7.6049 1.1935 -7.1789 0
M  V30 61 H -6.3657 1.7047 -9.3676 0
M  V30 62 H -4.6061 1.8754 -9.3534 0
M  V30 63 H -5.6091 3.1001 -8.5668 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 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 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 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 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 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 10 13
M  V30 34 1 19 23
M  V30 35 1 4 34
M  V30 36 1 6 35
M  V30 37 1 7 36
M  V30 38 1 9 37
M  V30 39 1 10 38
M  V30 40 1 12 39
M  V30 41 1 12 40
M  V30 42 1 14 41
M  V30 43 1 15 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 24 48
M  V30 50 1 27 49
M  V30 51 1 27 50
M  V30 52 1 28 51
M  V30 53 1 28 52
M  V30 54 1 28 53
M  V30 55 1 29 54
M  V30 56 1 29 55
M  V30 57 1 29 56
M  V30 58 1 30 57
M  V30 59 1 32 58
M  V30 60 1 32 59
M  V30 61 1 32 60
M  V30 62 1 33 61
M  V30 63 1 33 62
M  V30 64 1 33 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05197

>  <SMILES>
CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1

>  <SYNONYMS>


$$$$
DB05212
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 3.7748 -3.4531 0.2406 0
M  V30 2 C 3.343 -2.1779 0.6947 0 CFG=2
M  V30 3 C 3.3969 -2.182 2.1735 0
M  V30 4 C 1.9487 -1.8023 0.1085 0 CFG=2
M  V30 5 C 4.2674 -1.0683 0.1315 0
M  V30 6 C 3.4561 -2.1944 3.3735 0
M  V30 7 C 1.9712 -0.2683 0.2791 0 CFG=1
M  V30 8 C 0.7143 -2.3438 0.8499 0
M  V30 9 C 1.8744 -2.2576 -1.3788 0
M  V30 10 C 3.3583 0.1238 -0.2295 0
M  V30 11 C 0.7353 0.4339 -0.3144 0 CFG=2
M  V30 12 C -0.5833 -1.7034 0.3315 0
M  V30 13 C 0.8008 1.9571 -0.0826 0 CFG=1
M  V30 14 C -0.556 -0.1509 0.333 0 CFG=2
M  V30 15 O 1.7159 2.5197 -1.0176 0
M  V30 16 C -0.5138 2.6514 -0.254 0
M  V30 17 C -1.8613 0.5092 -0.2692 0 CFG=2
M  V30 18 C -1.7052 2.0339 -0.3557 0
M  V30 19 C -3.0588 0.1693 0.6689 0
M  V30 20 C -2.1577 -0.0212 -1.692 0
M  V30 21 C -2.9647 2.8463 -0.5691 0
M  V30 22 C -4.3362 0.9549 0.3759 0
M  V30 23 C -4.0789 2.4578 0.4033 0 CFG=2
M  V30 24 O -5.2807 3.15 0.071 0
M  V30 25 H 4.6359 -3.6241 0.6582 0
M  V30 26 H 5.0331 -0.7593 0.8532 0
M  V30 27 H 4.8038 -1.4085 -0.7624 0
M  V30 28 H 3.5042 -2.2098 4.438 0
M  V30 29 H 1.9629 -0.038 1.3566 0
M  V30 30 H 0.6534 -3.434 0.7494 0
M  V30 31 H 0.7779 -2.1343 1.924 0
M  V30 32 H 2.7544 -1.9548 -1.9546 0
M  V30 33 H 1.0056 -1.8556 -1.9059 0
M  V30 34 H 1.8073 -3.3498 -1.4434 0
M  V30 35 H 3.3592 0.2802 -1.3139 0
M  V30 36 H 3.7164 1.0461 0.2393 0
M  V30 37 H 0.7244 0.254 -1.3957 0
M  V30 38 H -1.4053 -2.0589 0.963 0
M  V30 39 H -0.7856 -2.0868 -0.6721 0
M  V30 40 H 1.1773 2.1755 0.9238 0
M  V30 41 H -0.5143 0.1378 1.3961 0
M  V30 42 H 1.7613 3.4742 -0.8442 0
M  V30 43 H -0.4764 3.7374 -0.2991 0
M  V30 44 H -3.2976 -0.899 0.6107 0
M  V30 45 H -2.7748 0.3661 1.7117 0
M  V30 46 H -1.2994 0.1041 -2.3598 0
M  V30 47 H -2.4228 -1.0832 -1.6811 0
M  V30 48 H -3.0003 0.4974 -2.1616 0
M  V30 49 H -2.7727 3.9226 -0.4701 0
M  V30 50 H -3.3107 2.7162 -1.6023 0
M  V30 51 H -4.7571 0.6581 -0.5924 0
M  V30 52 H -5.1056 0.7021 1.116 0
M  V30 53 H -3.8019 2.7631 1.4194 0
M  V30 54 H -5.5557 2.8645 -0.817 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 3 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 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 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 21 23
M  V30 23 1 23 24
M  V30 24 1 7 10
M  V30 25 1 12 14
M  V30 26 1 17 18
M  V30 27 1 22 23
M  V30 28 1 1 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 8 30
M  V30 34 1 8 31
M  V30 35 1 9 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 11 37
M  V30 41 1 12 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 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 22 52
M  V30 56 1 23 53
M  V30 57 1 24 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 4 7 11 13 14 17 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05212

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

>  <SYNONYMS>


$$$$
DB05220
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.029 -6.3408 -1.9478 0
M  V30 2 C -1.4515 -4.7274 -1.8013 0
M  V30 3 C -2.2758 -3.6629 -2.1521 0
M  V30 4 C -0.1667 -4.4937 -1.3318 0
M  V30 5 C -1.8159 -2.3376 -2.0303 0
M  V30 6 C 0.299 -3.1812 -1.2224 0
M  V30 7 C -2.7844 -1.242 -2.3734 0
M  V30 8 C -0.5039 -2.073 -1.574 0
M  V30 9 N -2.5113 -0.1719 -3.0449 0
M  V30 10 C -4.1847 -1.3868 -1.8905 0
M  V30 11 C 0.0609 -0.7127 -1.4609 0
M  V30 12 C -1.1534 0.0557 -3.514 0
M  V30 13 C -5.2155 -1.4299 -2.8309 0
M  V30 14 C -4.474 -1.4575 -0.5166 0
M  V30 15 N 0.9134 -0.5168 -0.4255 0
M  V30 16 C -0.2225 0.2827 -2.3727 0
M  V30 17 F -4.952 -1.4013 -4.1457 0
M  V30 18 C -6.5395 -1.5522 -2.4243 0
M  V30 19 O -3.4093 -1.3989 0.3422 0
M  V30 20 C -5.8097 -1.5847 -0.1161 0
M  V30 21 C 1.4661 0.6975 -0.2779 0
M  V30 22 C 0.3902 1.4905 -2.139 0
M  V30 23 C -6.8372 -1.6296 -1.0659 0
M  V30 24 C -3.6857 -1.2821 1.7318 0
M  V30 25 N 1.2327 1.7151 -1.1145 0
M  V30 26 N 2.3192 0.8189 0.8154 0
M  V30 27 C 3.0735 1.8667 1.3511 0
M  V30 28 C 3.8806 1.6085 2.4704 0
M  V30 29 C 3.0833 3.1654 0.8346 0
M  V30 30 C 4.6778 2.6085 3.0458 0
M  V30 31 C 3.858 4.1775 1.4191 0
M  V30 32 O 5.388 2.2873 4.1731 0
M  V30 33 C 4.6577 3.9091 2.5364 0
M  V30 34 C 6.6306 1.6758 3.8221 0
M  V30 35 C 5.484 4.984 3.1414 0
M  V30 36 O 6.4876 4.8598 3.8167 0
M  V30 37 O 4.999 6.2094 2.858 0
M  V30 38 H -3.2751 -3.8718 -2.5252 0
M  V30 39 H 0.4813 -5.3206 -1.0535 0
M  V30 40 H 1.3146 -3.0193 -0.8608 0
M  V30 41 H -0.802 -0.766 -4.1512 0
M  V30 42 H -1.1669 0.9377 -4.1656 0
M  V30 43 H -7.3279 -1.5902 -3.1698 0
M  V30 44 H -6.0879 -1.6513 0.9314 0
M  V30 45 H 0.2187 2.3476 -2.7843 0
M  V30 46 H -7.8714 -1.7259 -0.7421 0
M  V30 47 H -4.2959 -0.3977 1.943 0
M  V30 48 H -2.7312 -1.1608 2.2529 0
M  V30 49 H -4.1603 -2.1916 2.1139 0
M  V30 50 H 2.3459 -0.0651 1.3016 0
M  V30 51 H 3.8896 0.6172 2.917 0
M  V30 52 H 2.4791 3.4271 -0.0293 0
M  V30 53 H 3.8263 5.175 0.9863 0
M  V30 54 H 6.467 0.6628 3.4393 0
M  V30 55 H 7.2359 1.6017 4.7304 0
M  V30 56 H 7.187 2.2709 3.0895 0
M  V30 57 H 5.6127 6.8118 3.3282 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 2 11 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 2 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 2 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 12 16
M  V30 39 1 20 23
M  V30 40 1 22 25
M  V30 41 1 31 33
M  V30 42 1 3 38
M  V30 43 1 4 39
M  V30 44 1 6 40
M  V30 45 1 12 41
M  V30 46 1 12 42
M  V30 47 1 18 43
M  V30 48 1 20 44
M  V30 49 1 22 45
M  V30 50 1 23 46
M  V30 51 1 24 47
M  V30 52 1 24 48
M  V30 53 1 24 49
M  V30 54 1 26 50
M  V30 55 1 28 51
M  V30 56 1 29 52
M  V30 57 1 31 53
M  V30 58 1 34 54
M  V30 59 1 34 55
M  V30 60 1 34 56
M  V30 61 1 37 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05220

>  <SMILES>
COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C2=C(OC)C=CC=C2F)=CC=C1C(O)=O

>  <SYNONYMS>
Alisertib

$$$$
DB05223
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.2153 -3.5242 1.5651 0
M  V30 2 C -6.3434 -4.0931 0.9169 0
M  V30 3 N -6.548 -5.2983 0.3018 0
M  V30 4 C -4.9769 -3.5547 0.7223 0
M  V30 5 O -7.8301 -5.8727 0.4464 0
M  V30 6 C -4.6543 -2.3583 1.237 0
M  V30 7 C -3.3314 -1.7385 1.0819 0
M  V30 8 C -3.2653 -0.3615 0.8162 0
M  V30 9 C -2.1465 -2.4724 1.2415 0
M  V30 10 C -2.0105 0.2531 0.6863 0
M  V30 11 C -0.8846 -1.8742 1.1171 0
M  V30 12 N -1.7071 1.5625 0.4178 0
M  V30 13 C -0.8552 -0.5039 0.8369 0
M  V30 14 C -0.3907 1.6381 0.4 0
M  V30 15 N 0.1658 0.4004 0.6515 0
M  V30 16 C 0.417 2.8753 0.154 0
M  V30 17 C 1.5848 0.0916 0.7127 0
M  V30 18 C -0.4386 4.0533 -0.3176 0
M  V30 19 C 2.1236 -0.3697 -0.65 0
M  V30 20 C 0.4181 5.2931 -0.5751 0
M  V30 21 N 3.5616 -0.7093 -0.6086 0
M  V30 22 C -0.427 6.467 -1.0432 0
M  V30 23 C 4.404 0.4921 -0.4604 0
M  V30 24 C 3.9277 -1.4939 -1.803 0
M  V30 25 C 5.2606 0.3654 0.792 0
M  V30 26 C 5.3109 -2.1287 -1.6955 0
M  V30 27 H -5.8726 -5.8087 -0.2531 0
M  V30 28 H -4.2715 -4.1436 0.1507 0
M  V30 29 H -8.2974 -5.2019 0.9926 0
M  V30 30 H -5.3934 -1.7716 1.7818 0
M  V30 31 H -4.1603 0.2407 0.6997 0
M  V30 32 H -2.1881 -3.5327 1.484 0
M  V30 33 H 0.0219 -2.4563 1.2438 0
M  V30 34 H 1.1826 2.6645 -0.6018 0
M  V30 35 H 0.9347 3.1495 1.0812 0
M  V30 36 H 1.7241 -0.6886 1.4702 0
M  V30 37 H 2.1018 0.9827 1.0821 0
M  V30 38 H -1.2009 4.2861 0.4368 0
M  V30 39 H -0.9735 3.7798 -1.2361 0
M  V30 40 H 1.5493 -1.2602 -0.9386 0
M  V30 41 H 1.926 0.3832 -1.4246 0
M  V30 42 H 0.9494 5.5755 0.3412 0
M  V30 43 H 1.1764 5.0707 -1.3348 0
M  V30 44 H 0.2053 7.3424 -1.2214 0
M  V30 45 H -0.9474 6.2284 -1.9763 0
M  V30 46 H -1.1756 6.7363 -0.2911 0
M  V30 47 H 5.0514 0.6554 -1.3306 0
M  V30 48 H 3.8045 1.4072 -0.3786 0
M  V30 49 H 3.2159 -2.32 -1.9265 0
M  V30 50 H 3.8648 -0.8811 -2.7111 0
M  V30 51 H 5.8831 1.2581 0.9126 0
M  V30 52 H 5.926 -0.502 0.7389 0
M  V30 53 H 4.6397 0.2665 1.6888 0
M  V30 54 H 5.4881 -2.782 -2.5563 0
M  V30 55 H 5.3937 -2.7393 -0.7901 0
M  V30 56 H 6.1084 -1.38 -1.6819 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 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 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 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 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 11 13
M  V30 27 1 14 15
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 11 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 18 38
M  V30 40 1 18 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 22 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 23 47
M  V30 49 1 23 48
M  V30 50 1 24 49
M  V30 51 1 24 50
M  V30 52 1 25 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 26 54
M  V30 56 1 26 55
M  V30 57 1 26 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05223

>  <SMILES>
CCCCC1=NC2=C(C=CC(\C=C\C(=O)NO)=C2)N1CCN(CC)CC

>  <SYNONYMS>
Pracinostat; Pracinostatum

$$$$
DB05234
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 -2.8517 -0.5698 4.8924 0
M  V30 2 C -2.2034 -0.5085 3.6986 0
M  V30 3 F -2.7199 -1.5062 2.9349 0
M  V30 4 F -0.9096 -0.8331 3.9512 0
M  V30 5 C -2.3332 0.8291 3.0412 0
M  V30 6 C -1.7017 1.0715 1.7216 0
M  V30 7 C -3.0214 1.8282 3.6252 0
M  V30 8 C -1.8466 2.3325 1.1334 0
M  V30 9 C -0.9591 0.0995 1.0234 0
M  V30 10 C -3.1715 3.158 3.0003 0
M  V30 11 N -2.574 3.3318 1.7876 0
M  V30 12 C -1.2755 2.6109 -0.1021 0
M  V30 13 C -0.3617 0.3382 -0.231 0
M  V30 14 O -3.8053 4.0457 3.5581 0
M  V30 15 C -0.5452 1.6215 -0.7683 0
M  V30 16 N 0.364 -0.6396 -0.8866 0
M  V30 17 C 1.1668 -0.4099 -2.1174 0 CFG=1
M  V30 18 C 0.1425 -2.0775 -0.6583 0 CFG=1
M  V30 19 C 2.4438 0.4274 -1.8535 0 CFG=1
M  V30 20 C 1.4599 -1.8303 -2.6432 0
M  V30 21 C 0.3436 -2.6761 -2.0541 0
M  V30 22 C 1.1412 -2.6383 0.3529 0
M  V30 23 O 3.3995 -0.2834 -1.03 0
M  V30 24 C 3.0454 0.8724 -3.1887 0
M  V30 25 F 4.1085 1.686 -3.0031 0
M  V30 26 F 3.4762 -0.1916 -3.9051 0
M  V30 27 F 2.147 1.5424 -3.943 0
M  V30 28 H -3.5079 1.7177 4.589 0
M  V30 29 H -0.8244 -0.8776 1.4758 0
M  V30 30 H -2.6822 4.2461 1.3693 0
M  V30 31 H -1.39 3.5872 -0.5647 0
M  V30 32 H -0.1377 1.8863 -1.739 0
M  V30 33 H 0.5256 0.0877 -2.8561 0
M  V30 34 H -0.8815 -2.2971 -0.333 0
M  V30 35 H 2.1892 1.329 -1.2886 0
M  V30 36 H 2.4276 -2.2124 -2.3039 0
M  V30 37 H 1.4621 -1.8647 -3.7373 0
M  V30 38 H -0.5677 -2.5438 -2.6507 0
M  V30 39 H 0.5862 -3.7427 -2.0379 0
M  V30 40 H 2.1788 -2.4808 0.0435 0
M  V30 41 H 0.9908 -3.7157 0.4791 0
M  V30 42 H 1.0262 -2.1683 1.3341 0
M  V30 43 H 3.9662 -0.8228 -1.6102 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 2 5 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 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 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 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 10 11
M  V30 28 1 13 15
M  V30 29 1 20 21
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 15 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 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 22 42
M  V30 45 1 23 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 17 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05234

>  <SMILES>
C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

>  <SYNONYMS>


$$$$
DB05239
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 I 1.1436 2.2065 -6.4664 0
M  V30 2 C 1.2392 2.5027 -4.4133 0
M  V30 3 C 0.207 3.167 -3.7606 0
M  V30 4 C 2.3393 2.036 -3.6944 0
M  V30 5 C 0.2881 3.3493 -2.3831 0
M  V30 6 C 2.406 2.2291 -2.3086 0
M  V30 7 F -0.7148 3.9883 -1.7583 0
M  V30 8 C 1.3781 2.8852 -1.6269 0
M  V30 9 N 1.3592 3.0583 -0.2304 0
M  V30 10 C 2.0142 2.4067 0.8343 0
M  V30 11 C 2.4089 3.2021 1.9276 0
M  V30 12 C 2.3702 1.0456 0.8797 0
M  V30 13 F 2.0705 4.5029 1.9418 0
M  V30 14 C 3.1449 2.6853 2.9906 0
M  V30 15 C 1.9451 0.0456 -0.1241 0
M  V30 16 C 3.1331 0.5296 1.9481 0
M  V30 17 F 3.5015 3.4779 4.0101 0
M  V30 18 C 3.5212 1.3514 3.0037 0
M  V30 19 O 2.8061 -0.624 -0.6882 0
M  V30 20 N 0.606 -0.1321 -0.3139 0
M  V30 21 C -0.0862 -1.0212 -1.224 0
M  V30 22 C -0.594 0.3787 0.3059 0
M  V30 23 C -1.3435 -0.8331 -0.3284 0
M  V30 24 O -2.5688 -0.4759 -1.0315 0
M  V30 25 C -1.6458 -1.97 0.6852 0 CFG=1
M  V30 26 N -2.8123 -1.5663 1.5123 0
M  V30 27 C -1.9634 -3.276 -0.0692 0
M  V30 28 C -3.1863 -2.6143 2.4675 0
M  V30 29 C -2.3934 -4.3886 0.8811 0
M  V30 30 C -3.5403 -3.9196 1.7652 0
M  V30 31 H -0.6616 3.541 -4.2919 0
M  V30 32 H 3.1543 1.515 -4.1917 0
M  V30 33 H 3.2843 1.8668 -1.7806 0
M  V30 34 H 0.826 3.8811 0.0539 0
M  V30 35 H 3.4148 -0.5228 1.9544 0
M  V30 36 H 4.1047 0.9602 3.8314 0
M  V30 37 H -0.1646 -0.6086 -2.2346 0
M  V30 38 H 0.3471 -2.0223 -1.2662 0
M  V30 39 H -0.5544 0.4039 1.398 0
M  V30 40 H -0.9028 1.3554 -0.0761 0
M  V30 41 H -3.2608 -0.6172 -0.3519 0
M  V30 42 H -0.7764 -2.1319 1.3362 0
M  V30 43 H -2.5735 -0.7302 2.0482 0
M  V30 44 H -2.7591 -3.1075 -0.8064 0
M  V30 45 H -1.0885 -3.6158 -0.6334 0
M  V30 46 H -4.0527 -2.2709 3.0433 0
M  V30 47 H -2.3709 -2.7763 3.183 0
M  V30 48 H -2.6967 -5.2731 0.3105 0
M  V30 49 H -1.5428 -4.6847 1.5072 0
M  V30 50 H -3.7745 -4.6899 2.5083 0
M  V30 51 H -4.4411 -3.7787 1.1546 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 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 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 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 6 8
M  V30 31 1 16 18
M  V30 32 1 22 23
M  V30 33 1 29 30
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 9 34
M  V30 38 1 16 35
M  V30 39 1 18 36
M  V30 40 1 21 37
M  V30 41 1 21 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 47 1 27 44
M  V30 48 1 27 45
M  V30 49 1 28 46
M  V30 50 1 28 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 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>
DB05239

>  <SMILES>
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1

>  <SYNONYMS>
Cobimetinib

$$$$
DB05246
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 1.3504 2.1454 0.4764 0
M  V30 2 C 0.3644 1.6189 -0.0229 0
M  V30 3 N -0.9048 2.1191 0.0192 0
M  V30 4 C 0.3534 0.2906 -0.7752 0 CFG=1
M  V30 5 C -1.7673 1.4262 -0.7719 0
M  V30 6 C -1.2654 3.306 0.756 0
M  V30 7 C 0.4548 -0.9415 0.1341 0
M  V30 8 C -1.01 0.3498 -1.491 0
M  V30 9 C 1.5114 0.2971 -1.7846 0
M  V30 10 O -2.9543 1.6607 -0.942 0
M  V30 11 C 0.7267 -0.8474 1.5092 0
M  V30 12 C 0.2952 -2.2305 -0.4124 0
M  V30 13 C 0.8149 -1.9924 2.3069 0
M  V30 14 C 0.3828 -3.3734 0.3857 0
M  V30 15 C 0.6401 -3.2537 1.7468 0
M  V30 16 H -2.3448 3.3463 0.9235 0
M  V30 17 H -0.7339 3.3242 1.7117 0
M  V30 18 H -0.9593 4.1784 0.171 0
M  V30 19 H -1.5855 -0.5792 -1.449 0
M  V30 20 H -0.9115 0.658 -2.5382 0
M  V30 21 H 1.4512 -0.5477 -2.4792 0
M  V30 22 H 2.4814 0.2406 -1.2761 0
M  V30 23 H 1.5132 1.2167 -2.3818 0
M  V30 24 H 0.8891 0.1125 1.995 0
M  V30 25 H 0.1004 -2.362 -1.4752 0
M  V30 26 H 1.0275 -1.8956 3.3689 0
M  V30 27 H 0.2532 -4.3573 -0.0576 0
M  V30 28 H 0.7114 -4.1413 2.3695 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 2 5 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 5 8
M  V30 16 1 14 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 9 23
M  V30 25 1 11 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 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>
DB05246

>  <SMILES>
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1

>  <SYNONYMS>
(RS)-1,3-Dimethyl-3-phenyl-2,5-pyrrolidindion; 1,3-Dimethyl-3-phenyl-2,5-dioxopyrrolidine; 1,3-Dimethyl-3-phenyl-pyrrolidin-2,5-dione; 1,3-Dimethyl-3-phenylsuccinimide; alpha-Methyl-alpha-phenyl N-methyl succinimide; alpha-Methylphensuximide; Mesuximida; Mesuximide; Mesuximidum; Methsuximid; Methsuximide; Metosuccimmide; N-methyl-alpha-methyl-alpha-phenylsuccinimide; N,2-Dimethyl-2-phenylsuccinimide

$$$$
DB05252
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 Cl 6.1407 -3.4708 -0.887 0
M  V30 2 C 5.7206 -1.7999 -0.836 0
M  V30 3 C 4.3889 -1.4443 -0.6 0
M  V30 4 C 6.721 -0.8388 -1.0317 0
M  V30 5 C 4.1366 -0.0786 -0.574 0
M  V30 6 C 6.4203 0.5322 -0.9979 0
M  V30 7 O 2.9358 0.5351 -0.3662 0
M  V30 8 C 5.0919 0.9097 -0.7619 0
M  V30 9 C 3.2469 1.8657 -0.4338 0
M  V30 10 N 4.5095 2.1471 -0.6762 0
M  V30 11 O 2.2728 2.762 -0.3019 0
M  V30 12 C 1.0394 2.3964 0.1763 0
M  V30 13 C 0.8812 1.8203 1.4403 0
M  V30 14 C -0.0746 2.6995 -0.6078 0
M  V30 15 C -0.3974 1.5032 1.9001 0
M  V30 16 C -1.3525 2.3829 -0.1468 0
M  V30 17 C -1.5039 1.7643 1.0921 0
M  V30 18 O -2.7654 1.4899 1.5435 0
M  V30 19 C -3.0894 0.1013 1.3927 0 CFG=2
M  V30 20 C -3.7673 -0.1966 0.0499 0
M  V30 21 C -4.0438 -0.2508 2.529 0
M  V30 22 O -4.1286 0.6353 -0.7721 0
M  V30 23 O -3.9034 -1.5484 -0.1092 0
M  V30 24 C -4.5218 -1.9348 -1.3426 0
M  V30 25 C -4.607 -3.4483 -1.3746 0
M  V30 26 H 3.6033 -2.173 -0.4481 0
M  V30 27 H 7.7477 -1.1504 -1.2138 0
M  V30 28 H 7.1889 1.2825 -1.1495 0
M  V30 29 H 1.7434 1.6292 2.0729 0
M  V30 30 H 0.0486 3.1823 -1.5733 0
M  V30 31 H -0.5286 1.0692 2.8869 0
M  V30 32 H -2.2259 2.6189 -0.7501 0
M  V30 33 H -2.1922 -0.5279 1.4694 0
M  V30 34 H -4.9642 0.3408 2.4628 0
M  V30 35 H -3.5869 -0.023 3.4981 0
M  V30 36 H -4.3193 -1.3099 2.5141 0
M  V30 37 H -3.9182 -1.5803 -2.1856 0
M  V30 38 H -5.5286 -1.5064 -1.4017 0
M  V30 39 H -5.0743 -3.7933 -2.3011 0
M  V30 40 H -3.6093 -3.8922 -1.2947 0
M  V30 41 H -5.1897 -3.8195 -0.5249 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 9 11
M  V30 11 1 11 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 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 6 8
M  V30 26 2 9 10
M  V30 27 1 16 17
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 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 19 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 25 39
M  V30 42 1 25 40
M  V30 43 1 25 41
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>
DB05252

>  <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

>  <SYNONYMS>
Fenoxaprop ethyl

$$$$
DB05253
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0426 -5.9462 4.0148 0
M  V30 2 C 0.7066 -4.9266 3.4189 0
M  V30 3 C 0.3303 -3.7191 4.1807 0
M  V30 4 C 0.5368 -4.8708 1.9287 0
M  V30 5 C 0.1597 -2.5374 3.5642 0
M  V30 6 C 1.0159 -3.5288 1.3994 0
M  V30 7 C 0.477 -2.3153 2.1466 0
M  V30 8 C -0.4268 -1.3913 4.3459 0
M  V30 9 C 0.3158 -1.0957 1.5605 0
M  V30 10 C 0.1333 -0.061 3.8863 0
M  V30 11 C 0.5427 -0.8726 0.0459 0 CFG=1
M  V30 12 C -0.1018 0.1396 2.3789 0 CFG=1
M  V30 13 C -0.6477 -1.2599 -0.8384 0
M  V30 14 C 1.1506 0.5133 -0.3208 0
M  V30 15 C 0.667 1.3888 1.9219 0 CFG=1
M  V30 16 C -0.47 -1.3733 -2.2228 0
M  V30 17 C -1.9199 -1.5527 -0.3389 0
M  V30 18 C 0.5238 1.71 0.4176 0 CFG=1
M  V30 19 C 0.3286 2.7107 2.6004 0
M  V30 20 C -1.5282 -1.742 -3.0687 0
M  V30 21 C -2.9717 -1.922 -1.1943 0
M  V30 22 C 1.329 3.0652 0.3375 0 CFG=1
M  V30 23 C -0.9463 1.9266 -0.0206 0
M  V30 24 C 0.8804 3.7888 1.6518 0
M  V30 25 C -2.8137 -2.0259 -2.5845 0
M  V30 26 O 2.7383 2.748 0.4746 0
M  V30 27 C 0.9805 3.9054 -0.9274 0
M  V30 28 N -3.8594 -2.3906 -3.4248 0
M  V30 29 C 3.6513 3.7515 0.4001 0
M  V30 30 O 0.14 4.8117 -0.8996 0
M  V30 31 C 1.6569 3.5352 -2.2422 0
M  V30 32 C -3.6786 -2.4503 -4.8691 0
M  V30 33 C -5.1887 -2.6665 -2.8957 0
M  V30 34 O 3.4016 4.9099 0.1081 0
M  V30 35 C 5.0214 3.2223 0.6911 0
M  V30 36 O 0.8861 2.5818 -2.9566 0
M  V30 37 C 1.3725 2.3901 -4.2771 0
M  V30 38 H 0.1244 -3.8742 5.2334 0
M  V30 39 H 1.1208 -5.6768 1.4717 0
M  V30 40 H -0.5206 -5.0367 1.6937 0
M  V30 41 H 0.7594 -3.5032 0.3364 0
M  V30 42 H 2.112 -3.4954 1.4664 0
M  V30 43 H -0.2366 -1.506 5.4203 0
M  V30 44 H -1.5167 -1.3936 4.2128 0
M  V30 45 H -0.3479 0.7442 4.454 0
M  V30 46 H 1.2061 -0.0163 4.1188 0
M  V30 47 H 1.3361 -1.5719 -0.2555 0
M  V30 48 H -1.1779 0.2905 2.2309 0
M  V30 49 H 1.1224 0.6791 -1.4002 0
M  V30 50 H 2.2191 0.4563 -0.0704 0
M  V30 51 H 1.7305 1.1939 2.1389 0
M  V30 52 H 0.5015 -1.1782 -2.6714 0
M  V30 53 H -2.1325 -1.4989 0.7254 0
M  V30 54 H -0.7535 2.8317 2.7251 0
M  V30 55 H 0.7848 2.7907 3.5926 0
M  V30 56 H -1.3092 -1.8013 -4.1305 0
M  V30 57 H -3.931 -2.1268 -0.7281 0
M  V30 58 H -1.3772 2.8408 0.4004 0
M  V30 59 H -1.0224 2.0059 -1.11 0
M  V30 60 H -1.6072 1.1157 0.2851 0
M  V30 61 H 0.0993 4.5378 1.4845 0
M  V30 62 H 1.7145 4.3044 2.1399 0
M  V30 63 H 1.7633 4.4576 -2.8261 0
M  V30 64 H 2.6579 3.1358 -2.061 0
M  V30 65 H -3.3935 -1.4702 -5.2675 0
M  V30 66 H -4.5979 -2.7477 -5.3853 0
M  V30 67 H -2.9143 -3.1882 -5.1367 0
M  V30 68 H -5.161 -3.4982 -2.183 0
M  V30 69 H -5.8925 -2.9527 -3.6849 0
M  V30 70 H -5.6045 -1.7798 -2.4044 0
M  V30 71 H 5.0324 2.7411 1.6725 0
M  V30 72 H 5.3174 2.5154 -0.0876 0
M  V30 73 H 5.7345 4.0516 0.7059 0
M  V30 74 H 0.7564 1.6291 -4.7635 0
M  V30 75 H 2.4091 2.0401 -4.2562 0
M  V30 76 H 1.2989 3.3187 -4.8515 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 2 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 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 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 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 1 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 1 36 37
M  V30 37 1 6 7
M  V30 38 1 10 12
M  V30 39 1 15 18
M  V30 40 1 21 25
M  V30 41 1 22 24
M  V30 42 1 3 38
M  V30 43 1 4 39
M  V30 44 1 4 40
M  V30 45 1 6 41
M  V30 46 1 6 42
M  V30 47 1 8 43
M  V30 48 1 8 44
M  V30 49 1 10 45
M  V30 50 1 10 46
M  V30 51 1 11 47
M  V30 52 1 12 48
M  V30 53 1 14 49
M  V30 54 1 14 50
M  V30 55 1 15 51
M  V30 56 1 16 52
M  V30 57 1 17 53
M  V30 58 1 19 54
M  V30 59 1 19 55
M  V30 60 1 20 56
M  V30 61 1 21 57
M  V30 62 1 23 58
M  V30 63 1 23 59
M  V30 64 1 23 60
M  V30 65 1 24 61
M  V30 66 1 24 62
M  V30 67 1 31 63
M  V30 68 1 31 64
M  V30 69 1 32 65
M  V30 70 1 32 66
M  V30 71 1 32 67
M  V30 72 1 33 68
M  V30 73 1 33 69
M  V30 74 1 33 70
M  V30 75 1 35 71
M  V30 76 1 35 72
M  V30 77 1 35 73
M  V30 78 1 37 74
M  V30 79 1 37 75
M  V30 80 1 37 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05253

>  <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(=O)COC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

>  <SYNONYMS>
17alpha-Acetoxy-11beta-(4-(dimethylamino)phenyl)-21-methoxy-19-norpregna-4,9-dien-3,20-dione

$$$$
DB05255
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 F -0.0794 3.3431 -0.8747 0
M  V30 2 C 0.6462 3.8686 0.1252 0
M  V30 3 C 0.3728 5.1584 0.5624 0
M  V30 4 C 1.6644 3.1169 0.7181 0
M  V30 5 F -0.6084 5.8702 -0.0091 0
M  V30 6 C 1.1081 5.7261 1.597 0
M  V30 7 O 1.8412 1.8599 0.2076 0
M  V30 8 C 2.4069 3.6857 1.7592 0
M  V30 9 C 2.1374 4.9946 2.2028 0
M  V30 10 C 2.8634 1.0429 0.7876 0
M  V30 11 C 2.9309 5.5951 3.3388 0
M  V30 12 C 2.879 -0.3086 0.0605 0 CFG=2
M  V30 13 C 2.2831 5.3087 4.6907 0
M  V30 14 O 3.2 -0.0968 -1.3258 0
M  V30 15 C 1.5198 -1.0359 0.1579 0
M  V30 16 C 3.0882 5.9057 5.8093 0
M  V30 17 N 1.6307 -2.3633 -0.4608 0
M  V30 18 O 4.1373 6.5188 5.72 0
M  V30 19 O 2.5179 5.689 7.0102 0
M  V30 20 C 0.3687 -3.1067 -0.6752 0
M  V30 21 C -0.4826 -2.3964 -1.7695 0
M  V30 22 C 0.8066 -4.5077 -1.1431 0
M  V30 23 C -0.3828 -3.2526 0.659 0
M  V30 24 C -1.6479 -3.1732 -2.4077 0
M  V30 25 C -2.2646 -2.3725 -3.5851 0
M  V30 26 C -2.8253 -3.4925 -1.4621 0
M  V30 27 C -3.6643 -2.8966 -3.6136 0
M  V30 28 C -3.9835 -3.5278 -2.4096 0
M  V30 29 C -4.5998 -2.7755 -4.6271 0
M  V30 30 C -5.246 -4.0532 -2.1914 0
M  V30 31 C -5.8723 -3.3127 -4.4218 0
M  V30 32 C -6.1934 -3.9474 -3.2119 0
M  V30 33 H 0.87 6.7366 1.918 0
M  V30 34 H 3.2071 3.1335 2.2438 0
M  V30 35 H 3.8354 1.531 0.6483 0
M  V30 36 H 2.6641 0.8843 1.8538 0
M  V30 37 H 3.0279 6.6777 3.1833 0
M  V30 38 H 3.956 5.203 3.3147 0
M  V30 39 H 3.6724 -0.9332 0.487 0
M  V30 40 H 1.2745 5.7364 4.7254 0
M  V30 41 H 2.2123 4.2277 4.8568 0
M  V30 42 H 2.5693 0.5742 -1.6502 0
M  V30 43 H 0.7629 -0.4391 -0.3595 0
M  V30 44 H 1.237 -1.1321 1.2111 0
M  V30 45 H 2.135 -2.2597 -1.3467 0
M  V30 46 H 3.1242 6.1193 7.6497 0
M  V30 47 H 0.1899 -2.1076 -2.5906 0
M  V30 48 H -0.882 -1.4561 -1.3676 0
M  V30 49 H -0.0459 -5.1896 -1.231 0
M  V30 50 H 1.3065 -4.467 -2.118 0
M  V30 51 H 1.5039 -4.9661 -0.4308 0
M  V30 52 H -1.1646 -4.0147 0.6068 0
M  V30 53 H 0.2952 -3.5661 1.4624 0
M  V30 54 H -0.8531 -2.3123 0.9667 0
M  V30 55 H -1.2746 -4.1179 -2.8271 0
M  V30 56 H -1.7306 -2.5734 -4.5188 0
M  V30 57 H -2.2762 -1.2949 -3.3887 0
M  V30 58 H -2.9814 -2.7063 -0.7162 0
M  V30 59 H -2.6902 -4.4608 -0.9724 0
M  V30 60 H -4.3557 -2.2745 -5.5581 0
M  V30 61 H -5.4982 -4.535 -1.2524 0
M  V30 62 H -6.6238 -3.2337 -5.2034 0
M  V30 63 H -7.1909 -4.3549 -3.067 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 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 13 16
M  V30 16 1 15 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 20 22
M  V30 22 1 20 23
M  V30 23 1 21 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 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 8 9
M  V30 33 2 27 28
M  V30 34 1 31 32
M  V30 35 1 6 33
M  V30 36 1 8 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 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 17 45
M  V30 48 1 19 46
M  V30 49 1 21 47
M  V30 50 1 21 48
M  V30 51 1 22 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 23 54
M  V30 57 1 24 55
M  V30 58 1 25 56
M  V30 59 1 25 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 31 62
M  V30 65 1 32 63
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>
DB05255

>  <SMILES>
CC(C)(CC1CC2=C(C1)C=CC=C2)NC[C@@H](O)COC1=CC(CCC(O)=O)=CC(F)=C1F

>  <SYNONYMS>


$$$$
DB05262
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 0.7954 0.7954 -3.2646 0
M  V30 2 C 0.5867 0.466 -2.0997 0
M  V30 3 N -0.4913 0.9435 -1.39 0
M  V30 4 N 1.4755 -0.4106 -1.5083 0
M  V30 5 C -0.6418 0.5518 -0.1748 0
M  V30 6 C 1.4292 -0.9022 -0.2307 0
M  V30 7 N -1.6328 0.8911 0.7202 0
M  V30 8 C 0.2902 -0.3882 0.4958 0
M  V30 9 O 2.2458 -1.6786 0.2417 0
M  V30 10 N -1.3728 0.2333 1.8703 0
M  V30 11 C -0.2319 -0.5209 1.7259 0
M  V30 12 H 2.2371 -0.7129 -2.0948 0
M  V30 13 H -2.4033 1.5207 0.5252 0
M  V30 14 H -1.921 0.273 2.7259 0
M  V30 15 H 0.1415 -1.1225 2.5425 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 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 6 8
M  V30 12 1 10 11
M  V30 13 1 4 12
M  V30 14 1 7 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>
DB05262

>  <SMILES>
O=C1NC2=C(C=NN2)C(=O)N1

>  <SYNONYMS>
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione; Alloxanthine; DHPP; Ossipurinolo; Oxipurinol; Oxipurinolum; Oxoallopurinol; Oxypurinol

$$$$
DB05263
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 89 94 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.8514 -1.7607 -2.4015 0
M  V30 2 C -6.3781 -1.778 -1.2989 0
M  V30 3 O -5.8378 -1.2579 -0.1603 0
M  V30 4 C -7.7267 -2.3797 -0.9792 0
M  V30 5 C -4.5418 -0.6413 -0.2988 0 CFG=2
M  V30 6 C -8.3905 -2.9838 -2.2163 0
M  V30 7 C -3.4425 -1.7084 -0.2751 0
M  V30 8 C -4.3769 0.3207 0.8778 0
M  V30 9 C -9.755 -3.5856 -1.8747 0
M  V30 10 C -2.0552 -1.1046 -0.1988 0
M  V30 11 C -2.9917 0.9655 0.8858 0
M  V30 12 C -10.4165 -4.2979 -3.0564 0
M  V30 13 C -1.1043 -1.4909 -1.0685 0
M  V30 14 C -1.8112 -0.0499 0.8903 0 CFG=2
M  V30 15 C -10.7915 -3.3635 -4.1964 0
M  V30 16 C 0.3034 -0.9843 -1.0749 0
M  V30 17 C -0.4723 0.7439 0.6111 0 CFG=2
M  V30 18 C -1.7613 -0.7747 2.2567 0
M  V30 19 C 0.6837 -0.2152 0.1997 0 CFG=2
M  V30 20 C -0.0686 1.7267 1.7456 0
M  V30 21 C 1.9638 0.5965 -0.0172 0 CFG=1
M  V30 22 C 1.2856 2.422 1.5179 0
M  V30 23 C 2.4001 1.4059 1.2262 0 CFG=2
M  V30 24 C 3.2442 -0.1263 -0.4207 0
M  V30 25 C 3.7166 2.0421 0.6901 0 CFG=2
M  V30 26 C 2.632 0.5201 2.4764 0
M  V30 27 C 4.2784 0.994 -0.2947 0 CFG=1
M  V30 28 C 4.8818 2.2994 1.6513 0 CFG=1
M  V30 29 O 5.53 0.5569 0.2261 0
M  V30 30 C 6.0881 1.7017 0.8996 0 CFG=1
M  V30 31 C 5.0105 3.7704 2.0289 0
M  V30 32 O 6.5913 2.6536 -0.0424 0
M  V30 33 C 7.1974 1.2541 1.857 0
M  V30 34 C 7.6672 2.1476 -0.8318 0
M  V30 35 C 8.4118 0.7312 1.0936 0
M  V30 36 C 8.8569 1.75 0.042 0 CFG=1
M  V30 37 C 10.0035 1.205 -0.8025 0
M  V30 38 H -8.3641 -1.5898 -0.5661 0
M  V30 39 H -7.5819 -3.1566 -0.22 0
M  V30 40 H -4.4988 -0.0626 -1.2314 0
M  V30 41 H -7.7405 -3.7582 -2.6422 0
M  V30 42 H -8.5011 -2.2064 -2.9812 0
M  V30 43 H -3.545 -2.3523 -1.1574 0
M  V30 44 H -3.5973 -2.3795 0.5793 0
M  V30 45 H -5.1467 1.1007 0.8203 0
M  V30 46 H -4.5654 -0.2014 1.8241 0
M  V30 47 H -10.4223 -2.8005 -1.4984 0
M  V30 48 H -9.6329 -4.3125 -1.062 0
M  V30 49 H -2.9169 1.6128 0.0013 0
M  V30 50 H -2.9285 1.6272 1.758 0
M  V30 51 H -9.7561 -5.0872 -3.4338 0
M  V30 52 H -11.3275 -4.7919 -2.6977 0
M  V30 53 H -1.3397 -2.2259 -1.8366 0
M  V30 54 H -11.3457 -3.9124 -4.9646 0
M  V30 55 H -11.4257 -2.5448 -3.8415 0
M  V30 56 H -9.9048 -2.9342 -4.6719 0
M  V30 57 H 0.9832 -1.8363 -1.195 0
M  V30 58 H 0.4289 -0.3506 -1.9617 0
M  V30 59 H -0.658 1.3815 -0.2689 0
M  V30 60 H -2.6357 -1.413 2.422 0
M  V30 61 H -1.7422 -0.0653 3.0904 0
M  V30 62 H -0.8805 -1.4192 2.3433 0
M  V30 63 H 0.8491 -0.9544 0.9911 0
M  V30 64 H -0.8332 2.5053 1.8479 0
M  V30 65 H -0.0313 1.2094 2.7085 0
M  V30 66 H 1.7437 1.31 -0.8301 0
M  V30 67 H 1.54 3.0286 2.3955 0
M  V30 68 H 1.1807 3.1218 0.6787 0
M  V30 69 H 3.1974 -0.5026 -1.4477 0
M  V30 70 H 3.475 -0.9766 0.2293 0
M  V30 71 H 3.4739 2.9472 0.1163 0
M  V30 72 H 1.7683 -0.1005 2.7281 0
M  V30 73 H 2.8274 1.1399 3.3592 0
M  V30 74 H 3.4799 -0.161 2.3528 0
M  V30 75 H 4.4528 1.4537 -1.2762 0
M  V30 76 H 4.7541 1.7363 2.5789 0
M  V30 77 H 4.1204 4.1023 2.5742 0
M  V30 78 H 5.8793 3.9334 2.6742 0
M  V30 79 H 5.1177 4.4122 1.1483 0
M  V30 80 H 7.5195 2.101 2.475 0
M  V30 81 H 6.8358 0.4655 2.5273 0
M  V30 82 H 7.3138 1.3091 -1.4438 0
M  V30 83 H 7.9623 2.9448 -1.5227 0
M  V30 84 H 8.1594 -0.2222 0.6126 0
M  V30 85 H 9.2288 0.5272 1.7957 0
M  V30 86 H 9.2077 2.6457 0.572 0
M  V30 87 H 10.3379 1.9515 -1.5305 0
M  V30 88 H 9.7016 0.3073 -1.3526 0
M  V30 89 H 10.8598 0.9438 -0.172 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 6 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 12 15
M  V30 15 1 13 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 20 22
M  V30 22 1 21 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 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 11 14
M  V30 38 1 17 19
M  V30 39 1 22 23
M  V30 40 1 25 27
M  V30 41 1 29 30
M  V30 42 1 35 36
M  V30 43 1 4 38
M  V30 44 1 4 39
M  V30 45 1 5 40
M  V30 46 1 6 41
M  V30 47 1 6 42
M  V30 48 1 7 43
M  V30 49 1 7 44
M  V30 50 1 8 45
M  V30 51 1 8 46
M  V30 52 1 9 47
M  V30 53 1 9 48
M  V30 54 1 11 49
M  V30 55 1 11 50
M  V30 56 1 12 51
M  V30 57 1 12 52
M  V30 58 1 13 53
M  V30 59 1 15 54
M  V30 60 1 15 55
M  V30 61 1 15 56
M  V30 62 1 16 57
M  V30 63 1 16 58
M  V30 64 1 17 59
M  V30 65 1 18 60
M  V30 66 1 18 61
M  V30 67 1 18 62
M  V30 68 1 19 63
M  V30 69 1 20 64
M  V30 70 1 20 65
M  V30 71 1 21 66
M  V30 72 1 22 67
M  V30 73 1 22 68
M  V30 74 1 24 69
M  V30 75 1 24 70
M  V30 76 1 25 71
M  V30 77 1 26 72
M  V30 78 1 26 73
M  V30 79 1 26 74
M  V30 80 1 27 75
M  V30 81 1 28 76
M  V30 82 1 31 77
M  V30 83 1 31 78
M  V30 84 1 31 79
M  V30 85 1 33 80
M  V30 86 1 33 81
M  V30 87 1 34 82
M  V30 88 1 34 83
M  V30 89 1 35 84
M  V30 90 1 35 85
M  V30 91 1 36 86
M  V30 92 1 37 87
M  V30 93 1 37 88
M  V30 94 1 37 89
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 5 14 17 19 21 23 25 27 28 30 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05263

>  <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)OC(=O)CCCCC

>  <SYNONYMS>
Diosgenin caproate

$$$$
DB05265
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 S 3.7206 -2.4253 -0.2423 0
M  V30 2 O 4.0515 -3.3389 0.8274 0
M  V30 3 O 4.5091 -1.2353 -0.4898 0
M  V30 4 O 3.7732 -3.2292 -1.6406 0
M  V30 5 C 2.0124 -1.9468 -0.0569 0
M  V30 6 C 0.9595 -2.8748 -0.1232 0
M  V30 7 C 1.7556 -0.5772 0.1479 0
M  V30 8 C -0.3465 -2.3651 0.0071 0
M  V30 9 C 1.1494 -4.3735 -0.3195 0
M  V30 10 C 0.447 -0.0759 0.2714 0
M  V30 11 C -0.6146 -0.9963 0.2113 0
M  V30 12 C 0.5899 -4.8298 -1.6706 0
M  V30 13 C 0.5321 -5.1849 0.8264 0
M  V30 14 C 0.1854 1.4256 0.5454 0 CFG=2
M  V30 15 C -2.0645 -0.5829 0.3034 0
M  V30 16 C -1.254 1.779 0.0221 0 CFG=1
M  V30 17 C 1.1982 2.3438 -0.193 0
M  V30 18 C 0.3867 1.5848 2.0725 0
M  V30 19 C -2.299 0.874 0.6933 0
M  V30 20 C -1.6513 3.2937 7.0E-4 0 CFG=2
M  V30 21 C 0.8589 3.8306 -0.0995 0
M  V30 22 C -2.9127 3.4556 -0.8662 0
M  V30 23 C -0.527 4.1317 -0.653 0
M  V30 24 C -1.9924 3.8836 1.3836 0
M  V30 25 O -4.013 3.8321 -0.4945 0
M  V30 26 O -2.7396 3.1076 -2.1566 0
M  V30 27 H 4.3727 -2.7329 -2.2369 0
M  V30 28 H 2.601 0.1029 0.2273 0
M  V30 29 H -1.1943 -3.0486 -0.051 0
M  V30 30 H 2.2094 -4.6312 -0.3184 0
M  V30 31 H -0.4952 -4.6947 -1.7332 0
M  V30 32 H 1.0444 -4.2665 -2.493 0
M  V30 33 H 0.8013 -5.8919 -1.8352 0
M  V30 34 H -0.5587 -5.0961 0.8588 0
M  V30 35 H 0.7708 -6.2481 0.7134 0
M  V30 36 H 0.9253 -4.8545 1.7943 0
M  V30 37 H -2.5885 -1.2272 1.02 0
M  V30 38 H -2.5184 -0.7551 -0.6813 0
M  V30 39 H -1.2497 1.4795 -1.0398 0
M  V30 40 H 1.2463 2.0603 -1.2533 0
M  V30 41 H 2.2112 2.2137 0.206 0
M  V30 42 H 1.403 1.2891 2.3642 0
M  V30 43 H 0.2666 2.6091 2.4195 0
M  V30 44 H -0.2917 0.9528 2.6546 0
M  V30 45 H -2.2668 0.9765 1.7828 0
M  V30 46 H -3.3181 1.1467 0.3966 0
M  V30 47 H 1.6012 4.4006 -0.6714 0
M  V30 48 H 0.9416 4.1803 0.9345 0
M  V30 49 H -0.7394 5.2032 -0.5434 0
M  V30 50 H -0.4937 3.9503 -1.7351 0
M  V30 51 H -1.1232 3.9957 2.0301 0
M  V30 52 H -2.7374 3.2813 1.9132 0
M  V30 53 H -2.4202 4.8894 1.282 0
M  V30 54 H -3.62 3.2587 -2.5607 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 2 8 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 14 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 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 10 11
M  V30 27 1 16 19
M  V30 28 1 21 23
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 12 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 13 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 17 41
M  V30 44 1 18 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 21 47
M  V30 50 1 21 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 14 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05265

>  <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O

>  <SYNONYMS>
Ecabet; Ecabetum

$$$$
DB05266
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 O -0.7092 0.9457 -2.0499 0
M  V30 2 C -0.4133 1.1108 -0.8651 0
M  V30 3 C -0.1631 -0.0382 -8.0E-4 0
M  V30 4 C -0.2598 2.5244 -0.31 0
M  V30 5 C -0.4558 -0.2021 1.3432 0
M  V30 6 C 0.4177 -1.2823 -0.386 0
M  V30 7 C -1.6021 3.247 -0.3596 0
M  V30 8 C 0.7942 3.2758 -1.1216 0
M  V30 9 N -0.0204 -1.4844 1.6986 0
M  V30 10 C -1.0845 0.576 2.3653 0
M  V30 11 N 0.5087 -2.1349 0.6401 0
M  V30 12 C 0.912 -1.6946 -1.7511 0
M  V30 13 C -0.1427 -1.9822 2.9975 0
M  V30 14 C -1.1994 0.0831 3.6132 0
M  V30 15 C -0.1316 -2.5426 -2.4809 0
M  V30 16 C 2.2535 -2.4328 -1.6935 0
M  V30 17 C -0.7077 -1.2362 3.9588 0
M  V30 18 H 0.0947 2.4866 0.7237 0
M  V30 19 H -2.3715 2.6879 0.1825 0
M  V30 20 H -1.9538 3.3679 -1.3903 0
M  V30 21 H -1.5239 4.2423 0.0899 0
M  V30 22 H 0.9578 4.278 -0.7121 0
M  V30 23 H 1.7501 2.741 -1.104 0
M  V30 24 H 0.4958 3.3827 -2.1704 0
M  V30 25 H -1.4852 1.5583 2.1426 0
M  V30 26 H 1.0859 -0.7909 -2.3473 0
M  V30 27 H 0.239 -2.9811 3.1596 0
M  V30 28 H -1.6808 0.6623 4.3963 0
M  V30 29 H -0.3307 -3.4792 -1.948 0
M  V30 30 H -1.0818 -2.0044 -2.5706 0
M  V30 31 H 0.2082 -2.7938 -3.4911 0
M  V30 32 H 2.1685 -3.3913 -1.1694 0
M  V30 33 H 2.6249 -2.6372 -2.7035 0
M  V30 34 H 3.0081 -1.8322 -1.1733 0
M  V30 35 H -0.8176 -1.5966 4.9755 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 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 9 11
M  V30 18 1 14 17
M  V30 19 1 4 18
M  V30 20 1 7 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 8 24
M  V30 26 1 10 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 15 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05266

>  <SMILES>
CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C

>  <SYNONYMS>
Ibudilastum

$$$$
DB05271
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 -2.2433 0.08 -4.7316 0
M  V30 2 C -2.0568 -0.9407 -3.368 0
M  V30 3 C -3.9141 -0.2656 -4.8398 0
M  V30 4 C -3.2516 -1.5339 -3.011 0
M  V30 5 C -0.7104 -1.1004 -2.7181 0
M  V30 6 C -4.3254 -1.1421 -3.8612 0
M  V30 7 C -0.4726 -0.0186 -1.6467 0
M  V30 8 N 0.807 -0.2101 -0.9316 0
M  V30 9 C 0.815 0.3661 0.4383 0 CFG=2
M  V30 10 C 1.9454 0.266 -1.7421 0
M  V30 11 C 0.067 -0.5604 1.4225 0
M  V30 12 C 0.2489 1.7887 0.5633 0
M  V30 13 C 3.2883 -0.3744 -1.359 0
M  V30 14 C -0.0371 0.009 2.8211 0
M  V30 15 C 0.4975 2.3376 1.969 0
M  V30 16 C 3.2728 -1.8938 -1.4529 0
M  V30 17 C 0.1417 1.3838 3.0841 0
M  V30 18 C -0.3732 -0.8657 3.8689 0
M  V30 19 C 0.026 1.8273 4.412 0
M  V30 20 C -0.5069 -0.3966 5.1731 0
M  V30 21 O 0.2289 3.1271 4.7855 0
M  V30 22 C -0.3037 0.9515 5.4441 0
M  V30 23 H -4.5137 0.189 -5.6164 0
M  V30 24 H -3.3519 -2.2182 -2.1767 0
M  V30 25 H 0.0709 -1.0818 -3.4859 0
M  V30 26 H -0.6583 -2.0924 -2.2502 0
M  V30 27 H -5.3471 -1.4869 -3.7608 0
M  V30 28 H -0.5224 0.9847 -2.0904 0
M  V30 29 H -1.3138 -0.0816 -0.9463 0
M  V30 30 H 1.8522 0.395 0.7953 0
M  V30 31 H 2.0335 1.3579 -1.6913 0
M  V30 32 H 1.7853 0.0326 -2.801 0
M  V30 33 H -0.955 -0.7597 1.0796 0
M  V30 34 H 0.592 -1.5239 1.4638 0
M  V30 35 H 0.7086 2.4664 -0.1646 0
M  V30 36 H -0.8309 1.793 0.3678 0
M  V30 37 H 4.0576 0.0087 -2.0406 0
M  V30 38 H 3.5976 -0.0753 -0.3523 0
M  V30 39 H 1.5589 2.5967 2.0703 0
M  V30 40 H -0.0832 3.2622 2.0707 0
M  V30 41 H 4.2717 -2.293 -1.2504 0
M  V30 42 H 2.5842 -2.3327 -0.7242 0
M  V30 43 H 2.9732 -2.2221 -2.4532 0
M  V30 44 H -0.533 -1.9232 3.668 0
M  V30 45 H -0.7649 -1.0806 5.9768 0
M  V30 46 H 0.6053 3.6215 4.0427 0
M  V30 47 H -0.3964 1.3232 6.4609 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 9 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 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 4 6
M  V30 23 1 15 17
M  V30 24 1 20 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 6 27
M  V30 30 1 7 28
M  V30 31 1 7 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 11 34
M  V30 37 1 12 35
M  V30 38 1 12 36
M  V30 39 1 13 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 16 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 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>
DB05271

>  <SMILES>
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1

>  <SYNONYMS>
(6S)-6-(propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol; Rotigotina; Rotigotine

$$$$
DB05284
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 2.6779 4.3347 1.8109 0
M  V30 2 C 1.9429 3.3313 1.2155 0
M  V30 3 C 2.4611 5.5637 1.1199 0
M  V30 4 C 0.6555 3.0453 1.7014 0
M  V30 5 C 2.5233 2.5698 0.1873 0
M  V30 6 O 0.2012 3.8425 2.7205 0
M  V30 7 C -0.0663 1.9983 1.1227 0
M  V30 8 O 3.7932 2.9238 -0.1894 0
M  V30 9 C 1.7838 1.527 -0.3746 0
M  V30 10 C -1.0607 3.5279 3.2906 0
M  V30 11 C 0.4852 1.2331 0.0796 0
M  V30 12 C 4.4082 2.1575 -1.2154 0
M  V30 13 C -0.3044 0.0786 -0.5073 0 CFG=1
M  V30 14 O -0.0873 0.0469 -1.9203 0
M  V30 15 C 0.1199 -1.2565 0.1312 0
M  V30 16 C -0.8018 -2.3942 -0.2504 0
M  V30 17 C -2.0061 -2.596 0.4353 0
M  V30 18 C -0.4749 -3.246 -1.3132 0
M  V30 19 C -2.86 -3.6342 0.0553 0
M  V30 20 C -1.3358 -4.2834 -1.6897 0
M  V30 21 O -4.0368 -3.8257 0.7308 0
M  V30 22 C -2.5383 -4.4871 -1.0094 0
M  V30 23 O -3.45 -5.4678 -1.2977 0
M  V30 24 C -3.1335 -6.3673 -2.3499 0
M  V30 25 H 2.8011 5.5044 0.0802 0
M  V30 26 H 3.049 6.3377 1.6225 0
M  V30 27 H 1.4079 5.8633 1.1572 0
M  V30 28 H -1.0665 1.756 1.4673 0
M  V30 29 H 2.1903 0.9207 -1.1789 0
M  V30 30 H -1.8655 3.6544 2.5591 0
M  V30 31 H -1.2429 4.231 4.1093 0
M  V30 32 H -1.0644 2.5176 3.7132 0
M  V30 33 H 4.5205 1.1107 -0.9144 0
M  V30 34 H 5.4105 2.5644 -1.381 0
M  V30 35 H 3.8557 2.243 -2.157 0
M  V30 36 H -1.3752 0.2649 -0.3564 0
M  V30 37 H -0.7326 -0.5841 -2.285 0
M  V30 38 H 0.1336 -1.1746 1.2262 0
M  V30 39 H 1.1447 -1.5135 -0.1686 0
M  V30 40 H -2.2718 -1.9431 1.2619 0
M  V30 41 H 0.4567 -3.1089 -1.8603 0
M  V30 42 H -1.0359 -4.9149 -2.5193 0
M  V30 43 H -4.0767 -3.2187 1.4851 0
M  V30 44 H -3.053 -5.8421 -3.3073 0
M  V30 45 H -3.9542 -7.0864 -2.4338 0
M  V30 46 H -2.2204 -6.9297 -2.1286 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 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 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 20 22
M  V30 26 1 3 25
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 7 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 10 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 15 39
M  V30 41 1 17 40
M  V30 42 1 18 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 24 44
M  V30 46 1 24 45
M  V30 47 1 24 46
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>
DB05284

>  <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@@H](O)CC1=CC(O)=C(OC)C=C1

>  <SYNONYMS>


$$$$
DB05288
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 -6.3763 2.2564 -2.4177 0
M  V30 2 C -5.3032 1.6769 -2.2711 0
M  V30 3 C -4.0451 2.3755 -2.6151 0
M  V30 4 C -5.2166 0.2401 -1.8359 0
M  V30 5 C -2.8414 1.7935 -2.4609 0
M  V30 6 C -3.9262 -0.0067 -1.0666 0
M  V30 7 C -2.6339 0.4052 -1.8372 0 CFG=2
M  V30 8 C -1.6111 2.5203 -2.9438 0
M  V30 9 C -1.3868 0.3861 -0.9073 0
M  V30 10 C -2.3851 -0.6134 -2.9739 0
M  V30 11 C -0.5509 2.5812 -1.8572 0
M  V30 12 C -1.3299 -0.3094 0.2545 0
M  V30 13 C -0.158 1.1729 -1.3924 0 CFG=1
M  V30 14 C -0.1127 -0.4418 1.144 0
M  V30 15 C 0.9157 1.2729 -0.2942 0 CFG=1
M  V30 16 C 1.1928 -0.0732 0.4146 0 CFG=1
M  V30 17 C 2.2956 1.765 -0.7169 0
M  V30 18 C 2.4077 0.3242 1.3036 0 CFG=1
M  V30 19 C 1.5803 -1.2052 -0.5756 0
M  V30 20 C 3.2536 1.223 0.3579 0
M  V30 21 O 1.9735 1.1359 2.4019 0
M  V30 22 C 3.2241 -0.8516 1.8863 0
M  V30 23 O 4.4024 -1.0379 1.5705 0
M  V30 24 C 2.5104 -1.7564 2.8871 0
M  V30 25 O 3.4526 -2.5905 3.565 0
M  V30 26 C 2.8817 -3.5095 4.3862 0
M  V30 27 O 1.6793 -3.6428 4.5652 0
M  V30 28 C 3.938 -4.3408 5.0464 0
M  V30 29 H -4.1709 3.3626 -3.0472 0
M  V30 30 H -5.2934 -0.4008 -2.7195 0
M  V30 31 H -6.0695 0.0236 -1.1829 0
M  V30 32 H -3.8937 -1.0699 -0.796 0
M  V30 33 H -3.9863 0.56 -0.1258 0
M  V30 34 H -1.8502 3.5431 -3.2606 0
M  V30 35 H -1.2122 2.0088 -3.8282 0
M  V30 36 H -1.4607 -0.4035 -3.5242 0
M  V30 37 H -3.198 -0.6117 -3.7087 0
M  V30 38 H -2.3004 -1.6327 -2.5781 0
M  V30 39 H 0.3268 3.1065 -2.252 0
M  V30 40 H -0.9229 3.1749 -1.0111 0
M  V30 41 H -2.1898 -0.8661 0.6171 0
M  V30 42 H 0.2633 0.6377 -2.2536 0
M  V30 43 H -0.2784 0.1872 2.0261 0
M  V30 44 H -0.0643 -1.4756 1.5022 0
M  V30 45 H 0.5451 1.9898 0.4578 0
M  V30 46 H 2.5769 1.3791 -1.7033 0
M  V30 47 H 2.337 2.8581 -0.7688 0
M  V30 48 H 1.7789 -2.1409 -0.0423 0
M  V30 49 H 0.7856 -1.4251 -1.2949 0
M  V30 50 H 2.4783 -0.9653 -1.1532 0
M  V30 51 H 3.7212 2.0552 0.8966 0
M  V30 52 H 4.0558 0.6687 -0.1418 0
M  V30 53 H 2.7561 1.5833 2.7742 0
M  V30 54 H 1.9927 -1.1351 3.6245 0
M  V30 55 H 1.8043 -2.3825 2.3356 0
M  V30 56 H 4.5187 -4.8724 4.2884 0
M  V30 57 H 4.5869 -3.703 5.652 0
M  V30 58 H 3.463 -5.0769 5.7013 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 2 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 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 18 22
M  V30 22 2 22 23
M  V30 23 1 22 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 6 7
M  V30 29 1 11 13
M  V30 30 1 15 16
M  V30 31 1 18 20
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 8 34
M  V30 38 1 8 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 11 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 14 44
M  V30 48 1 15 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 19 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 21 53
M  V30 57 1 24 54
M  V30 58 1 24 55
M  V30 59 1 28 56
M  V30 60 1 28 57
M  V30 61 1 28 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05288

>  <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C

>  <SYNONYMS>


$$$$
DB05289
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 F 0.1594 2.4739 -1.0368 0
M  V30 2 C 0.296 1.2644 -0.47 0
M  V30 3 C -0.8186 0.4301 -0.3031 0
M  V30 4 C 1.5729 0.8841 -0.0515 0
M  V30 5 C -2.1676 0.83 -0.7435 0
M  V30 6 C -0.5992 -0.8185 0.303 0
M  V30 7 C 1.7806 -0.3603 0.5552 0
M  V30 8 C -2.3949 1.3217 -2.0402 0
M  V30 9 C -3.2732 0.7245 0.1189 0
M  V30 10 C 0.6778 -1.209 0.7257 0
M  V30 11 C 3.1721 -0.7642 1.0069 0 CFG=2
M  V30 12 C -3.676 1.6916 -2.4601 0
M  V30 13 C -4.5552 1.094 -0.2988 0
M  V30 14 C 3.6557 -2.0137 0.2939 0
M  V30 15 C 3.2454 -0.9551 2.5236 0
M  V30 16 C -4.7558 1.5767 -1.589 0
M  V30 17 O 3.547 -3.1677 0.6771 0
M  V30 18 O 4.2386 -1.744 -0.893 0
M  V30 19 H 2.3947 1.5774 -0.2094 0
M  V30 20 H -1.4278 -1.5117 0.4397 0
M  V30 21 H -1.5673 1.4188 -2.7406 0
M  V30 22 H -3.1411 0.3628 1.1367 0
M  V30 23 H 0.7993 -2.19 1.1841 0
M  V30 24 H 3.8846 0.0352 0.7613 0
M  V30 25 H -3.8267 2.0704 -3.4676 0
M  V30 26 H -5.3946 1.0082 0.3863 0
M  V30 27 H 2.5969 -1.7682 2.8689 0
M  V30 28 H 4.2674 -1.2028 2.8317 0
M  V30 29 H 2.9446 -0.0417 3.0486 0
M  V30 30 H -5.7515 1.8662 -1.9144 0
M  V30 31 H 4.464 -2.6267 -1.2546 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 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 7 10
M  V30 19 1 13 16
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 8 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 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 18 31
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>
DB05289

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

>  <SYNONYMS>
(−)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid; (2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid; (R)-2-fluoro-α-methyl(1,1'-biphenyl)-4-acetic acid; (R)-flurbiprofen

$$$$
DB05294
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 Br 4.5162 -9.21 -0.9664 0
M  V30 2 C 3.3739 -7.7245 -0.7236 0
M  V30 3 C 2.5954 -7.6322 0.4233 0
M  V30 4 C 3.3224 -6.7242 -1.693 0
M  V30 5 C 1.7618 -6.5292 0.5823 0
M  V30 6 C 2.4782 -5.6204 -1.517 0
M  V30 7 F 1.0176 -6.4387 1.6974 0
M  V30 8 C 1.6705 -5.5099 -0.3812 0
M  V30 9 N 0.8235 -4.4135 -0.1301 0
M  V30 10 C 0.3271 -3.4092 -0.9865 0
M  V30 11 N 0.2915 -3.6495 -2.3097 0
M  V30 12 C -0.1091 -2.1837 -0.4395 0
M  V30 13 C -0.2152 -2.6888 -3.0849 0
M  V30 14 C -0.6189 -1.261 -1.3611 0
M  V30 15 C -0.0565 -1.8321 0.9354 0
M  V30 16 N -0.6799 -1.5061 -2.6721 0
M  V30 17 C -1.0817 -0.0345 -0.9033 0
M  V30 18 C -0.5212 -0.5938 1.3825 0
M  V30 19 C -1.0424 0.3154 0.4501 0
M  V30 20 O -0.5051 -0.1792 2.6891 0
M  V30 21 O -1.4905 1.5088 0.9574 0
M  V30 22 C 0.0336 -1.0621 3.6625 0
M  V30 23 C -1.8873 2.5241 0.0359 0
M  V30 24 C -2.258 3.7908 0.8279 0
M  V30 25 C -1.0818 4.3363 1.6527 0
M  V30 26 C -2.7835 4.896 -0.0967 0
M  V30 27 C -0.0168 5.0017 0.7789 0
M  V30 28 C -1.6701 5.5516 -0.9181 0
M  V30 29 N -0.6021 6.0627 -0.0516 0
M  V30 30 C 0.434 6.7226 -0.8453 0
M  V30 31 H 2.6241 -8.3949 1.1937 0
M  V30 32 H 3.9349 -6.7868 -2.5891 0
M  V30 33 H 2.4691 -4.8476 -2.2807 0
M  V30 34 H 0.275 -4.5284 0.7153 0
M  V30 35 H -0.255 -2.8874 -4.1503 0
M  V30 36 H 0.369 -2.5392 1.6385 0
M  V30 37 H -1.4817 0.6471 -1.6473 0
M  V30 38 H -0.5474 -1.9882 3.7198 0
M  V30 39 H -0.0326 -0.5673 4.6362 0
M  V30 40 H 1.0906 -1.2686 3.4658 0
M  V30 41 H -2.7695 2.1841 -0.52 0
M  V30 42 H -1.0726 2.7293 -0.6666 0
M  V30 43 H -3.0525 3.5135 1.5334 0
M  V30 44 H -1.4665 5.0771 2.3667 0
M  V30 45 H -0.6228 3.5429 2.2532 0
M  V30 46 H -3.5529 4.4982 -0.7688 0
M  V30 47 H -3.2733 5.6659 0.5145 0
M  V30 48 H 0.4886 4.2502 0.16 0
M  V30 49 H 0.7428 5.4327 1.4426 0
M  V30 50 H -2.1124 6.3806 -1.4843 0
M  V30 51 H -1.2741 4.8393 -1.6524 0
M  V30 52 H 0.9224 6.0328 -1.5428 0
M  V30 53 H 1.2011 7.1556 -0.1938 0
M  V30 54 H 0.0082 7.5518 -1.4213 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 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 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 2 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 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 29 30
M  V30 30 1 6 8
M  V30 31 1 14 16
M  V30 32 2 18 19
M  V30 33 1 28 29
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 9 34
M  V30 38 1 13 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 22 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 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 30 52
M  V30 56 1 30 53
M  V30 57 1 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05294

>  <SMILES>
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

>  <SYNONYMS>
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-4-quinazolinamine; N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine; Vandetanib

$$$$
DB05295
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.8498 -4.3453 0.5522 0
M  V30 2 C -5.4031 -3.2974 1.4543 0 CFG=1
M  V30 3 C -5.8385 -5.6386 1.163 0
M  V30 4 C -3.8523 -3.2741 1.5428 0 CFG=2
M  V30 5 C -5.9699 -1.973 0.8979 0 CFG=2
M  V30 6 C -6.2715 -6.6599 0.1186 0
M  V30 7 O -3.4482 -3.7257 2.8411 0
M  V30 8 C -3.2689 -1.9032 1.2446 0
M  V30 9 O -7.3449 -2.153 0.5303 0
M  V30 10 C -5.1768 -1.4797 -0.3192 0
M  V30 11 C -6.3796 -8.061 0.6972 0
M  V30 12 C -3.6865 -1.3683 -0.0539 0
M  V30 13 C -2.5221 -1.1896 2.1051 0
M  V30 14 O -5.1278 -8.4594 1.2381 0
M  V30 15 C -2.8814 -0.8521 -1.0059 0
M  V30 16 C -1.4345 -0.7733 -0.9736 0
M  V30 17 C -0.6393 -0.136 -1.8546 0
M  V30 18 C 0.8723 -0.1411 -1.7547 0 CFG=1
M  V30 19 C -1.1027 0.6631 -3.0634 0
M  V30 20 C 1.4475 1.2958 -1.6474 0 CFG=1
M  V30 21 C 1.6276 -0.9035 -0.6607 0
M  V30 22 C -0.4814 2.068 -3.1296 0
M  V30 23 C 2.9659 0.9579 -1.5795 0 CFG=2
M  V30 24 C 1.0405 2.0753 -2.9155 0
M  V30 25 C 0.9441 2.0484 -0.3948 0
M  V30 26 C 3.0326 -0.2707 -0.6425 0
M  V30 27 C 3.9609 2.1162 -1.2911 0 CFG=1
M  V30 28 C 4.2067 2.4207 0.2037 0
M  V30 29 C 5.3035 1.8017 -1.9761 0
M  V30 30 C 4.8417 3.7999 0.4382 0
M  V30 31 C 4.9926 4.0859 1.9362 0
M  V30 32 C 5.6138 5.4521 2.2918 0
M  V30 33 O 5.6904 5.5273 3.7219 0
M  V30 34 C 7.0449 5.5909 1.7716 0
M  V30 35 C 4.7588 6.6266 1.8118 0
M  V30 36 H -5.8636 -3.4819 2.4337 0
M  V30 37 H -6.5356 -5.6427 2.0085 0
M  V30 38 H -4.8331 -5.8707 1.526 0
M  V30 39 H -3.4196 -3.9791 0.8201 0
M  V30 40 H -5.9453 -1.2054 1.6813 0
M  V30 41 H -5.5404 -6.6495 -0.6993 0
M  V30 42 H -7.2308 -6.3613 -0.3202 0
M  V30 43 H -3.3768 -4.6939 2.792 0
M  V30 44 H -7.3792 -3.0378 0.1137 0
M  V30 45 H -5.5788 -0.5064 -0.6297 0
M  V30 46 H -5.3471 -2.1609 -1.1639 0
M  V30 47 H -7.1313 -8.0989 1.4921 0
M  V30 48 H -6.6623 -8.7702 -0.087 0
M  V30 49 H -2.2523 -1.5849 3.0798 0
M  V30 50 H -2.1707 -0.1901 1.8689 0
M  V30 51 H -5.2197 -9.3884 1.5141 0
M  V30 52 H -3.3599 -0.4982 -1.916 0
M  V30 53 H -0.9663 -1.3155 -0.1559 0
M  V30 54 H 1.2155 -0.5862 -2.7042 0
M  V30 55 H -0.8175 0.108 -3.9665 0
M  V30 56 H -2.1893 0.775 -3.104 0
M  V30 57 H 1.6752 -1.9765 -0.8736 0
M  V30 58 H 1.1631 -0.7843 0.3242 0
M  V30 59 H -0.9625 2.7119 -2.3836 0
M  V30 60 H -0.7077 2.5146 -4.1052 0
M  V30 61 H 3.2232 0.5799 -2.582 0
M  V30 62 H 1.3963 3.111 -2.8649 0
M  V30 63 H 1.5153 1.6277 -3.7981 0
M  V30 64 H 1.2295 1.549 0.5355 0
M  V30 65 H 1.3444 3.0676 -0.367 0
M  V30 66 H -0.1462 2.1372 -0.3704 0
M  V30 67 H 3.7861 -0.9811 -1.0001 0
M  V30 68 H 3.2917 -0.0155 0.3884 0
M  V30 69 H 3.5652 3.02 -1.771 0
M  V30 70 H 4.8568 1.6522 0.6405 0
M  V30 71 H 3.2692 2.3873 0.7625 0
M  V30 72 H 5.1628 1.6265 -3.0483 0
M  V30 73 H 6.0093 2.6317 -1.8821 0
M  V30 74 H 5.7684 0.9084 -1.5456 0
M  V30 75 H 4.2111 4.5655 -0.0265 0
M  V30 76 H 5.8225 3.8428 -0.0431 0
M  V30 77 H 5.5962 3.2923 2.3974 0
M  V30 78 H 4.0086 4.0086 2.419 0
M  V30 79 H 4.7856 5.4682 4.0739 0
M  V30 80 H 7.5128 6.5024 2.1621 0
M  V30 81 H 7.086 5.6307 0.6791 0
M  V30 82 H 7.6661 4.7556 2.1139 0
M  V30 83 H 5.1446 7.5735 2.2071 0
M  V30 84 H 3.7303 6.5359 2.179 0
M  V30 85 H 4.7326 6.6991 0.7205 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 8 12
M  V30 12 2 8 13
M  V30 13 1 11 14
M  V30 14 2 12 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 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 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 27 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 32 34
M  V30 34 1 32 35
M  V30 35 1 10 12
M  V30 36 1 22 24
M  V30 37 1 23 26
M  V30 38 1 2 36
M  V30 39 1 3 37
M  V30 40 1 3 38
M  V30 41 1 4 39
M  V30 42 1 5 40
M  V30 43 1 6 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 10 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 16 53
M  V30 56 1 18 54
M  V30 57 1 19 55
M  V30 58 1 19 56
M  V30 59 1 21 57
M  V30 60 1 21 58
M  V30 61 1 22 59
M  V30 62 1 22 60
M  V30 63 1 23 61
M  V30 64 1 24 62
M  V30 65 1 24 63
M  V30 66 1 25 64
M  V30 67 1 25 65
M  V30 68 1 25 66
M  V30 69 1 26 67
M  V30 70 1 26 68
M  V30 71 1 27 69
M  V30 72 1 28 70
M  V30 73 1 28 71
M  V30 74 1 29 72
M  V30 75 1 29 73
M  V30 76 1 29 74
M  V30 77 1 30 75
M  V30 78 1 30 76
M  V30 79 1 31 77
M  V30 80 1 31 78
M  V30 81 1 33 79
M  V30 82 1 34 80
M  V30 83 1 34 81
M  V30 84 1 34 82
M  V30 85 1 35 83
M  V30 86 1 35 84
M  V30 87 1 35 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 4 5 18 20 23 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05295

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O

>  <SYNONYMS>
1α,25-dihydroxy-2β-(3-hydroxypropoxy)cholecalciferol

$$$$
DB05298
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 -0.6457 -1.8573 -1.4533 0
M  V30 2 C -0.2649 -0.2766 -0.873 0
M  V30 3 C -0.7774 -1.2518 -3.0458 0
M  V30 4 N -0.2347 0.6507 -1.814 0
M  V30 5 C 0.0069 -0.0019 0.5561 0
M  V30 6 C -0.5274 0.1053 -3.0587 0
M  V30 7 C -0.0741 -0.9788 1.5677 0
M  V30 8 C 0.3477 1.305 0.9345 0
M  V30 9 C -0.5632 0.9163 -4.2738 0
M  V30 10 C 0.1862 -0.6726 2.915 0
M  V30 11 C 0.6171 1.6212 2.2665 0
M  V30 12 N -0.8552 0.2744 -5.431 0
M  V30 13 C -0.3059 2.2833 -4.2182 0
M  V30 14 O 0.0772 -1.5786 3.9367 0
M  V30 15 C 0.5633 0.6364 3.2542 0
M  V30 16 C -0.8922 1.0161 -6.5682 0
M  V30 17 C -0.3487 3.0261 -5.3948 0
M  V30 18 C -0.4623 -2.8661 3.648 0
M  V30 19 O 0.8421 1.0992 4.5149 0
M  V30 20 C -1.2191 0.2584 -7.8173 0
M  V30 21 C -0.6465 2.3856 -6.5929 0
M  V30 22 C -0.5724 -3.6281 4.9566 0
M  V30 23 C 1.6349 0.2317 5.3274 0
M  V30 24 O -1.4505 -0.9336 -7.9117 0
M  V30 25 O -1.2429 1.0419 -8.9172 0
M  V30 26 C 2.4158 1.0956 6.3029 0
M  V30 27 H -1.0248 -1.8967 -3.8783 0
M  V30 28 H -0.3502 -1.9911 1.2964 0
M  V30 29 H 0.4079 2.0944 0.1869 0
M  V30 30 H 0.8796 2.6414 2.536 0
M  V30 31 H -0.0754 2.7664 -3.2729 0
M  V30 32 H -0.1513 4.0947 -5.3752 0
M  V30 33 H 0.205 -3.4129 2.9726 0
M  V30 34 H -1.4599 -2.7735 3.2034 0
M  V30 35 H -0.684 2.9497 -7.5189 0
M  V30 36 H -0.9805 -4.6292 4.7919 0
M  V30 37 H 0.4093 -3.7198 5.433 0
M  V30 38 H -1.2191 -3.0936 5.6605 0
M  V30 39 H 2.3425 -0.3542 4.7284 0
M  V30 40 H 0.98 -0.4359 5.8966 0
M  V30 41 H -1.4666 0.4103 -9.6341 0
M  V30 42 H 3.0314 0.4787 6.9635 0
M  V30 43 H 3.0651 1.7937 5.764 0
M  V30 44 H 1.7363 1.699 6.914 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 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 9 12
M  V30 12 1 9 13
M  V30 13 1 10 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 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 1 4 6
M  V30 27 1 11 15
M  V30 28 1 17 21
M  V30 29 1 3 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 23 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 END CTAB
M  END
>  <DATABASE_ID>
DB05298

>  <SMILES>
CCOC1=C(OCC)C=C(C=C1)C1=NC(=CS1)C1=NC(=CC=C1)C(O)=O

>  <SYNONYMS>


$$$$
DB05316
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 5.6101 -1.7357 -0.6309 0
M  V30 2 C 4.2808 -1.8395 -0.7569 0
M  V30 3 C 3.6569 -3.0438 -0.4596 0
M  V30 4 C 3.5447 -0.7406 -1.179 0
M  V30 5 C 2.271 -3.1524 -0.5906 0
M  V30 6 C 2.1584 -0.8473 -1.3095 0
M  V30 7 C 1.5037 -2.0587 -1.0294 0
M  V30 8 C -0.0011 -2.2071 -1.122 0
M  V30 9 N -0.6251 -1.3683 -2.1491 0
M  V30 10 C -1.349 -0.2192 -1.8666 0
M  V30 11 C -0.563 -1.8853 -3.5338 0
M  V30 12 O -2.0772 0.3436 -2.6788 0
M  V30 13 N -1.1943 0.2821 -0.6041 0
M  V30 14 C -1.9005 -2.4465 -4.0264 0
M  V30 15 C 0.0055 -0.8847 -4.5474 0
M  V30 16 C -1.9367 1.4408 -0.1695 0
M  V30 17 C -1.7474 -3.0327 -5.4308 0
M  V30 18 C 0.0979 -1.528 -5.9321 0
M  V30 19 C -1.668 1.7252 1.2837 0
M  V30 20 N -1.2038 -2.0459 -6.3719 0
M  V30 21 C -2.386 1.0568 2.2819 0
M  V30 22 C -0.6598 2.6214 1.6619 0
M  V30 23 C -1.1073 -2.6117 -7.7167 0
M  V30 24 C -2.1094 1.2964 3.6297 0
M  V30 25 C -0.3853 2.8595 3.0137 0
M  V30 26 C -1.1105 2.1976 4.004 0
M  V30 27 O -0.9441 2.3358 5.354 0
M  V30 28 C 0.0629 3.2459 5.7981 0
M  V30 29 C 0.0837 3.251 7.3342 0
M  V30 30 C 0.4492 1.8734 7.8916 0
M  V30 31 C 1.0578 4.3078 7.8509 0
M  V30 32 H 4.2515 -3.888 -0.1256 0
M  V30 33 H 4.0522 0.192 -1.4038 0
M  V30 34 H 1.7924 -4.0992 -0.3474 0
M  V30 35 H 1.5985 0.0239 -1.6427 0
M  V30 36 H -0.4343 -2.0103 -0.1359 0
M  V30 37 H -0.2601 -3.2476 -1.3571 0
M  V30 38 H 0.1455 -2.726 -3.5132 0
M  V30 39 H -0.4191 -0.0129 -0.0341 0
M  V30 40 H -2.256 -3.225 -3.3407 0
M  V30 41 H -2.6726 -1.6686 -4.0425 0
M  V30 42 H 1.0013 -0.5528 -4.2313 0
M  V30 43 H -0.6166 0.0146 -4.614 0
M  V30 44 H -1.6476 2.2944 -0.794 0
M  V30 45 H -3.0061 1.2674 -0.3394 0
M  V30 46 H -2.7364 -3.3636 -5.7709 0
M  V30 47 H -1.1056 -3.9227 -5.3882 0
M  V30 48 H 0.8494 -2.3284 -5.9161 0
M  V30 49 H 0.4515 -0.7666 -6.638 0
M  V30 50 H -3.1645 0.3448 2.0159 0
M  V30 51 H -0.0791 3.1432 0.9037 0
M  V30 52 H -0.7594 -1.8554 -8.429 0
M  V30 53 H -0.4215 -3.4656 -7.7572 0
M  V30 54 H -2.0913 -2.9425 -8.0671 0
M  V30 55 H -2.6771 0.7747 4.3965 0
M  V30 56 H 0.4009 3.5662 3.2563 0
M  V30 57 H -0.1716 4.2557 5.4387 0
M  V30 58 H 1.0445 2.9378 5.4169 0
M  V30 59 H -0.9235 3.4946 7.6956 0
M  V30 60 H 1.4393 1.5563 7.547 0
M  V30 61 H -0.2768 1.1152 7.5813 0
M  V30 62 H 0.4617 1.8897 8.9867 0
M  V30 63 H 2.0811 4.1016 7.5195 0
M  V30 64 H 0.7787 5.3034 7.4902 0
M  V30 65 H 1.0556 4.3371 8.9457 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 11 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 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 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 29 31
M  V30 31 1 6 7
M  V30 32 1 18 20
M  V30 33 1 25 26
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 8 37
M  V30 40 1 11 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 16 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 17 47
M  V30 50 1 18 48
M  V30 51 1 18 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 23 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 25 56
M  V30 59 1 28 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 30 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 65 1 31 63
M  V30 66 1 31 64
M  V30 67 1 31 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05316

>  <SMILES>
CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

>  <SYNONYMS>
Pimavanserin

$$$$
DB05327
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 -6.4483 -0.6599 0.99 0
M  V30 2 C -4.7746 -0.7809 0.1208 0
M  V30 3 C -4.4807 0.0766 -0.9336 0
M  V30 4 C -3.8459 -1.7338 0.5369 0
M  V30 5 C -3.2448 -0.023 -1.565 0
M  V30 6 C -2.6072 -1.8262 -0.1044 0
M  V30 7 F -2.9845 0.7989 -2.5912 0
M  V30 8 C -2.2874 -0.9602 -1.1615 0
M  V30 9 C -0.9502 -1.0374 -1.8627 0
M  V30 10 N 0.1626 -0.706 -0.9734 0
M  V30 11 C 0.8728 -1.7709 -0.4169 0
M  V30 12 C 0.4574 0.643 -0.7853 0
M  V30 13 O 0.6044 -2.9464 -0.6481 0
M  V30 14 C 1.9598 -1.3902 0.4454 0
M  V30 15 O -0.1396 1.5302 -1.4066 0
M  V30 16 C 1.5354 1.046 0.2214 0 CFG=2
M  V30 17 N 2.2706 -0.0939 0.7548 0
M  V30 18 C 2.8597 -2.1974 1.1182 0
M  V30 19 C 0.876 1.8119 1.3499 0
M  V30 20 C 2.4721 2.0864 -0.4229 0
M  V30 21 C 3.333 -0.0611 1.6218 0
M  V30 22 C 3.7243 -1.3597 1.8581 0
M  V30 23 O 0.0306 1.3796 2.1189 0
M  V30 24 N 1.3744 3.0727 1.3877 0
M  V30 25 C 2.2925 3.3106 0.424 0
M  V30 26 O 2.8945 4.3605 0.275 0
M  V30 27 H -5.1933 0.82 -1.2755 0
M  V30 28 H -4.0751 -2.4102 1.3573 0
M  V30 29 H -1.8995 -2.5843 0.2272 0
M  V30 30 H -0.9275 -0.3577 -2.7229 0
M  V30 31 H -0.8348 -2.046 -2.277 0
M  V30 32 H 2.8769 -3.2807 1.0818 0
M  V30 33 H 3.5274 1.7952 -0.4044 0
M  V30 34 H 2.2092 2.3354 -1.4562 0
M  V30 35 H 3.7344 0.8671 2.0106 0
M  V30 36 H 4.5381 -1.671 2.5016 0
M  V30 37 H 1.0866 3.766 2.0621 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 8 9
M  V30 9 1 9 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 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 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 2 25 26
M  V30 26 1 6 8
M  V30 27 1 16 17
M  V30 28 2 21 22
M  V30 29 1 24 25
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 18 32
M  V30 36 1 20 33
M  V30 37 1 20 34
M  V30 38 1 21 35
M  V30 39 1 22 36
M  V30 40 1 24 37
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>
DB05327

>  <SMILES>
FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1

>  <SYNONYMS>


$$$$
DB05343
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3123 -0.6155 1.4625 0
M  V30 2 C -2.6177 -1.0021 0.5367 0
M  V30 3 O -2.3751 -2.3153 0.3691 0
M  V30 4 C -1.9658 -0.1222 -0.5084 0 CFG=1
M  V30 5 C -0.4353 -0.2759 -0.4886 0
M  V30 6 C -2.5826 -0.4442 -1.8819 0
M  V30 7 C 0.1837 0.1652 0.8436 0
M  V30 8 C -2.285 0.6203 -2.9404 0
M  V30 9 C 1.7097 0.058 0.8081 0
M  V30 10 C -2.9886 0.3085 -4.2527 0
M  V30 11 C 2.3293 0.4966 2.136 0
M  V30 12 C 3.8535 0.3897 2.1005 0
M  V30 13 C 4.4734 0.8247 3.4189 0
M  V30 14 H -2.8581 -2.7411 1.1081 0
M  V30 15 H -2.2202 0.9134 -0.2465 0
M  V30 16 H 0.0058 0.3291 -1.2884 0
M  V30 17 H -0.156 -1.3175 -0.6904 0
M  V30 18 H -2.2252 -1.4206 -2.2335 0
M  V30 19 H -3.6716 -0.5375 -1.7738 0
M  V30 20 H -0.2018 -0.4544 1.6614 0
M  V30 21 H -0.1058 1.2014 1.0569 0
M  V30 22 H -2.6134 1.6031 -2.583 0
M  V30 23 H -1.2084 0.6844 -3.128 0
M  V30 24 H 2.1033 0.6812 -0.0039 0
M  V30 25 H 1.9998 -0.9772 0.5914 0
M  V30 26 H -2.7623 1.0791 -4.9963 0
M  V30 27 H -2.662 -0.6565 -4.6528 0
M  V30 28 H -4.0745 0.2756 -4.1181 0
M  V30 29 H 1.9362 -0.1265 2.9486 0
M  V30 30 H 2.0384 1.5316 2.3532 0
M  V30 31 H 4.1495 -0.644 1.8878 0
M  V30 32 H 4.252 1.0142 1.2925 0
M  V30 33 H 5.5635 0.7403 3.3713 0
M  V30 34 H 4.2228 1.8659 3.6456 0
M  V30 35 H 4.1198 0.1985 4.2442 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 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 3 14
M  V30 14 1 4 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 10 28
M  V30 28 1 11 29
M  V30 29 1 11 30
M  V30 30 1 12 31
M  V30 31 1 12 32
M  V30 32 1 13 33
M  V30 33 1 13 34
M  V30 34 1 13 35
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>
DB05343

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

>  <SYNONYMS>
(2R)-2-propyloctanoic acid

$$$$
DB05351
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 S -1.5595 0.2461 -0.2461 0 CFG=1
M  V30 2 O -2.391 0.5614 -1.4581 0
M  V30 3 C -2.4085 -1.1261 0.5522 0
M  V30 4 C -0.0834 -0.6945 -0.7425 0
M  V30 5 N -1.9029 -1.8767 1.5059 0
M  V30 6 N -3.6808 -1.5061 0.2237 0
M  V30 7 C 0.978 0.1907 -1.3474 0
M  V30 8 C -2.8943 -2.7817 1.805 0
M  V30 9 C -4.0204 -2.5722 1.0134 0
M  V30 10 N 1.1335 0.057 -2.6907 0
M  V30 11 C 1.7564 1.0829 -0.5906 0
M  V30 12 C -2.9044 -3.8205 2.7468 0
M  V30 13 C -5.1767 -3.3492 1.1022 0
M  V30 14 C 2.0367 0.8395 -3.3085 0
M  V30 15 C 2.6757 1.8995 -1.2787 0
M  V30 16 C 1.593 1.2334 0.8992 0
M  V30 17 C -4.0527 -4.6155 2.8577 0
M  V30 18 C -5.1672 -4.3813 2.0479 0
M  V30 19 C 2.8202 1.77 -2.6559 0
M  V30 20 O 3.3774 2.7892 -0.5061 0
M  V30 21 C 4.2868 3.679 -1.1634 0
M  V30 22 C 4.9457 4.6068 -0.1536 0
M  V30 23 F 4.0392 5.3707 0.4941 0
M  V30 24 F 5.6554 3.922 0.7695 0
M  V30 25 F 5.8049 5.4458 -0.7813 0
M  V30 26 H -0.402 -1.449 -1.4713 0
M  V30 27 H 0.3279 -1.2322 0.1171 0
M  V30 28 H -4.2423 -1.0674 -0.4933 0
M  V30 29 H -2.0371 -3.9986 3.3726 0
M  V30 30 H -6.0425 -3.1684 0.4741 0
M  V30 31 H 2.1121 0.6971 -4.3829 0
M  V30 32 H 2.5505 1.453 1.3838 0
M  V30 33 H 1.2295 0.3173 1.3716 0
M  V30 34 H 0.893 2.0459 1.1176 0
M  V30 35 H -4.0743 -5.4248 3.584 0
M  V30 36 H -6.0464 -5.0142 2.1543 0
M  V30 37 H 3.5129 2.3601 -3.2405 0
M  V30 38 H 3.7459 4.2893 -1.8958 0
M  V30 39 H 5.0701 3.1015 -1.6677 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 22 24
M  V30 24 1 22 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 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>
DB05351

>  <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1

>  <SYNONYMS>
2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole; Dexlansoprazole

$$$$
DB05377
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 Cl 3.732 1.1863 2.8829 0
M  V30 2 C 2.7836 0.2722 1.7766 0
M  V30 3 C 2.6145 0.7292 0.4685 0
M  V30 4 C 2.1922 -0.921 2.195 0
M  V30 5 C 1.8441 -0.0088 -0.4322 0
M  V30 6 C 1.4189 -1.6642 1.3011 0
M  V30 7 C 1.2408 -1.197 -0.006 0
M  V30 8 S 0.2494 -2.1535 -1.1445 0
M  V30 9 O 0.4864 -3.5467 -0.8144 0
M  V30 10 O 0.5271 -1.6653 -2.483 0
M  V30 11 O -1.2979 -1.7983 -0.7424 0
M  V30 12 C -1.7107 -0.4932 -0.7128 0
M  V30 13 C -2.0879 0.0424 0.5191 0
M  V30 14 C -1.8128 0.267 -1.8772 0
M  V30 15 C -2.5271 1.3654 0.5935 0
M  V30 16 C -2.253 1.5901 -1.8016 0
M  V30 17 C -2.6036 2.1355 -0.5667 0
M  V30 18 Cl -3.1431 3.7661 -0.475 0
M  V30 19 H 3.0822 1.6565 0.1455 0
M  V30 20 H 2.3349 -1.2775 3.2125 0
M  V30 21 H 1.7192 0.3499 -1.4519 0
M  V30 22 H 0.9671 -2.5994 1.6265 0
M  V30 23 H -2.0394 -0.5611 1.4218 0
M  V30 24 H -1.5611 -0.1572 -2.8465 0
M  V30 25 H -2.8125 1.7874 1.5538 0
M  V30 26 H -2.3269 2.1862 -2.7078 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 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 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 17 18
M  V30 18 1 6 7
M  V30 19 1 16 17
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 13 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05377

>  <SMILES>
ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1

>  <SYNONYMS>
4-Chlorophenyl 4-chlorobenzenesulfonate; Ester sulfonate

$$$$
DB05381
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 N 0.6144 2.8443 0.7681 0
M  V30 2 C 0.815 2.1262 1.848 0
M  V30 3 C -0.0136 2.0049 -0.1142 0
M  V30 4 N 0.3455 0.8528 1.6972 0
M  V30 5 C -0.1865 0.7526 0.4356 0
M  V30 6 C -0.7966 -0.4949 -0.1018 0
M  V30 7 C 0.1353 -1.1959 -1.0983 0
M  V30 8 N -0.4496 -2.4434 -1.5869 0
M  V30 9 H 1.2874 2.4689 2.7589 0
M  V30 10 H -0.3056 2.345 -1.1 0
M  V30 11 H 0.3833 0.1237 2.3961 0
M  V30 12 H -1.7468 -0.2474 -0.5918 0
M  V30 13 H -1.0371 -1.1751 0.7253 0
M  V30 14 H 1.102 -1.4126 -0.6288 0
M  V30 15 H 0.3313 -0.5392 -1.9538 0
M  V30 16 H 0.1895 -2.8728 -2.2554 0
M  V30 17 H -0.5438 -3.1062 -0.8187 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 2 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 4 5
M  V30 9 1 2 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05381

>  <SMILES>
NCCC1=CNC=N1

>  <SYNONYMS>
1H-Imidazole-4-ethanamine; 2-(4-imidazolyl)ethylamine; 4-imidazoleethylamine; 5-imidazoleethylamine; beta-aminoethylglyoxaline; beta-aminoethylimidazole

$$$$
DB05382
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 2 1 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -0.665 0.0 1.1639 0
M  V30 2 I 0.7783 -0.0663 -1.0692 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05382

>  <SMILES>
II

>  <SYNONYMS>
diiodine; I2; iodo; Jod; molecular iodine

$$$$
DB05383
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 N 0.2857 0.3571 -1.0718 0
M  V30 2 N 1.2244 1.2707 -0.7034 0
M  V30 3 C -0.2568 -0.2889 -0.085 0
M  V30 4 N 0.0694 -0.1589 1.2163 0
M  V30 5 N -1.2336 -1.1881 -0.2849 0
M  V30 6 H 0.7572 2.0733 -0.275 0
M  V30 7 H 1.6639 1.6414 -1.5483 0
M  V30 8 H -0.1366 -0.8863 1.8794 0
M  V30 9 H 0.8821 0.4202 1.385 0
M  V30 10 H -1.5372 -1.336 -1.2373 0
M  V30 11 H -1.8089 -1.5289 0.4659 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 3 4
M  V30 4 1 3 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05383

>  <SMILES>
NNC(N)=N

>  <SYNONYMS>
Aminate base; Aminoguanidine; Guanyl hydrazine; Hydrazinecarboximidamide; Monoaminoguanidine; Pimagedine

$$$$
DB05395
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 Cl 7.5422 -2.0016 -1.0404 0
M  V30 2 C 6.9896 -1.4864 0.5059 0
M  V30 3 C 6.1226 -0.3985 0.6059 0
M  V30 4 C 7.4089 -2.1631 1.649 0
M  V30 5 C 5.6645 0.0324 1.8615 0
M  V30 6 C 6.9586 -1.7485 2.9017 0
M  V30 7 C 6.0904 -0.6591 3.0073 0
M  V30 8 C 4.7016 1.1911 1.9926 0 CFG=1
M  V30 9 O 4.9511 2.1639 0.9725 0
M  V30 10 C 3.2266 0.7288 1.8962 0
M  V30 11 N 2.3305 1.9058 1.9302 0
M  V30 12 C 0.9039 1.5277 1.8601 0 CFG=2
M  V30 13 C 0.4998 0.9842 0.4737 0
M  V30 14 C 0.0564 2.7688 2.1772 0
M  V30 15 C -0.9944 0.8684 0.2821 0
M  V30 16 C -1.4249 2.4032 2.2576 0
M  V30 17 C -1.8976 1.5653 1.0983 0
M  V30 18 C -1.4874 0.0862 -0.7748 0
M  V30 19 C -3.2737 1.4354 0.8634 0
M  V30 20 C -2.8591 -0.0317 -1.0126 0
M  V30 21 C -3.7525 0.6446 -0.1857 0
M  V30 22 O -3.1865 -0.8318 -2.0715 0
M  V30 23 C -4.5681 -0.965 -2.3795 0
M  V30 24 C -4.7674 -1.8703 -3.5863 0
M  V30 25 O -3.8879 -2.4308 -4.2254 0
M  V30 26 O -6.1054 -1.9686 -3.8561 0
M  V30 27 C -6.4154 -2.8012 -4.9806 0
M  V30 28 C -7.9212 -2.8146 -5.1586 0
M  V30 29 H 5.8058 0.1243 -0.2943 0
M  V30 30 H 8.0849 -3.01 1.5702 0
M  V30 31 H 7.2853 -2.2729 3.7963 0
M  V30 32 H 5.7511 -0.3501 3.9942 0
M  V30 33 H 4.8713 1.6991 2.9501 0
M  V30 34 H 4.0979 2.6315 0.8654 0
M  V30 35 H 3.0886 0.1969 0.9483 0
M  V30 36 H 2.9937 0.0403 2.717 0
M  V30 37 H 2.4909 2.4075 2.8065 0
M  V30 38 H 0.694 0.7702 2.6279 0
M  V30 39 H 0.9491 -0.0051 0.3263 0
M  V30 40 H 0.8864 1.6453 -0.3133 0
M  V30 41 H 0.3597 3.2179 3.1313 0
M  V30 42 H 0.2066 3.5337 1.403 0
M  V30 43 H -1.6091 1.8405 3.1815 0
M  V30 44 H -2.0118 3.3282 2.3119 0
M  V30 45 H -0.7942 -0.4413 -1.428 0
M  V30 46 H -3.9866 1.9553 1.5008 0
M  V30 47 H -4.8263 0.5825 -0.3243 0
M  V30 48 H -4.9906 0.0145 -2.6321 0
M  V30 49 H -5.0957 -1.4249 -1.5359 0
M  V30 50 H -6.0558 -3.8198 -4.7966 0
M  V30 51 H -5.9402 -2.3976 -5.8816 0
M  V30 52 H -8.2081 -3.4398 -6.0086 0
M  V30 53 H -8.4126 -3.1958 -4.2572 0
M  V30 54 H -8.2991 -1.7999 -5.3222 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 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 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 17 19
M  V30 19 2 18 20
M  V30 20 2 19 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 26 27
M  V30 27 1 27 28
M  V30 28 1 6 7
M  V30 29 1 16 17
M  V30 30 1 20 21
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 6 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 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 16 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 21 47
M  V30 50 1 23 48
M  V30 51 1 23 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05395

>  <SMILES>
[H][C@](O)(CN[C@@]1([H])CCC2=C(C1)C=C(OCC(=O)OCC)C=C2)C1=CC(Cl)=CC=C1

>  <SYNONYMS>
Amibegron

$$$$
DB05399
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 94 95 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.9153 1.1169 3.6735 0
M  V30 2 C 1.7253 -0.5106 2.9648 0
M  V30 3 C 0.9221 2.1736 2.4868 0
M  V30 4 C 0.7724 -1.3856 3.4874 0
M  V30 5 C 2.5389 -0.9312 1.914 0
M  V30 6 S 1.9112 2.3704 0.9217 0
M  V30 7 C 0.8045 3.5531 3.1534 0
M  V30 8 C -0.4789 1.5834 2.2831 0
M  V30 9 C 0.5359 -2.6537 2.9234 0
M  V30 10 C 2.3607 -2.1763 1.2825 0
M  V30 11 C 0.6825 2.9033 -0.252 0
M  V30 12 C 1.2728 -2.9616 1.7484 0
M  V30 13 C -0.5048 -3.5888 3.588 0
M  V30 14 C 3.3185 -2.5746 0.1322 0
M  V30 15 C 0.4217 4.2622 -0.4321 0
M  V30 16 C 0.0086 1.9586 -1.0268 0
M  V30 17 O 0.8791 -4.07 0.9897 0
M  V30 18 C -0.5339 -3.4084 5.1325 0
M  V30 19 C -1.9095 -3.2546 3.0515 0
M  V30 20 C -0.2249 -5.0952 3.3715 0
M  V30 21 C 2.7933 -1.9894 -1.193 0
M  V30 22 C 4.7527 -2.0173 0.3582 0
M  V30 23 C 3.5086 -4.1014 -0.0275 0
M  V30 24 C -0.5364 4.7222 -1.3557 0
M  V30 25 C -0.9468 2.3373 -1.9845 0
M  V30 26 C -0.0721 -3.7422 0.0239 0
M  V30 27 C -1.1738 3.7292 -2.1429 0
M  V30 28 C -0.8338 6.2403 -1.4578 0
M  V30 29 C -1.6885 1.267 -2.824 0
M  V30 30 O -0.5548 -2.6364 -0.1839 0
M  V30 31 C -0.44 -4.9911 -0.736 0
M  V30 32 O -2.0406 4.0982 -3.1345 0
M  V30 33 C -0.3838 7.0336 -0.1987 0
M  V30 34 C -0.065 6.8317 -2.6568 0
M  V30 35 C -2.3449 6.5433 -1.6023 0
M  V30 36 C -1.343 -0.1906 -2.4198 0
M  V30 37 C -3.2193 1.3977 -2.6494 0
M  V30 38 C -1.3136 1.4017 -4.316 0
M  V30 39 C -1.3127 -4.6578 -1.9401 0
M  V30 40 C -1.6454 -5.8963 -2.718 0
M  V30 41 O -1.3212 -7.0408 -2.4529 0
M  V30 42 O -2.3856 -5.6247 -3.8091 0
M  V30 43 H 0.188 -1.0411 4.3362 0
M  V30 44 H 3.3089 -0.2459 1.5713 0
M  V30 45 H 1.7824 4.0174 3.3317 0
M  V30 46 H 0.2904 3.4849 4.1206 0
M  V30 47 H 0.2169 4.2473 2.5417 0
M  V30 48 H -0.9643 1.3717 3.2438 0
M  V30 49 H -1.1391 2.2862 1.7619 0
M  V30 50 H -0.4665 0.6554 1.7022 0
M  V30 51 H 0.992 4.9602 0.1736 0
M  V30 52 H 0.251 0.9115 -0.8622 0
M  V30 53 H -0.9282 -2.4323 5.4344 0
M  V30 54 H -1.1854 -4.1516 5.6085 0
M  V30 55 H 0.4676 -3.5215 5.5639 0
M  V30 56 H -1.9921 -3.4443 1.9776 0
M  V30 57 H -2.6758 -3.8617 3.5476 0
M  V30 58 H -2.163 -2.201 3.218 0
M  V30 59 H 0.8202 -5.3423 3.5897 0
M  V30 60 H -0.4545 -5.426 2.3561 0
M  V30 61 H -0.8528 -5.7146 4.0239 0
M  V30 62 H 2.6783 -0.9005 -1.1342 0
M  V30 63 H 3.4809 -2.2053 -2.019 0
M  V30 64 H 1.8194 -2.4053 -1.4659 0
M  V30 65 H 5.1382 -2.3025 1.3442 0
M  V30 66 H 5.4526 -2.4006 -0.3944 0
M  V30 67 H 4.7978 -0.9262 0.2754 0
M  V30 68 H 2.6399 -4.5901 -0.4735 0
M  V30 69 H 3.7215 -4.5803 0.935 0
M  V30 70 H 4.3436 -4.3307 -0.7011 0
M  V30 71 H -0.9718 -5.6669 -0.0574 0
M  V30 72 H 0.4794 -5.4834 -1.0712 0
M  V30 73 H -1.6159 4.8077 -3.6402 0
M  V30 74 H 0.7057 7.0438 -0.0835 0
M  V30 75 H -0.6897 8.0854 -0.2608 0
M  V30 76 H -0.8245 6.6171 0.7147 0
M  V30 77 H -0.3691 6.3911 -3.6105 0
M  V30 78 H -0.2286 7.9131 -2.7347 0
M  V30 79 H 1.0141 6.6661 -2.5545 0
M  V30 80 H -2.9293 6.0085 -0.8446 0
M  V30 81 H -2.7443 6.2831 -2.5856 0
M  V30 82 H -2.5483 7.6145 -1.4808 0
M  V30 83 H -1.5952 -0.3838 -1.3707 0
M  V30 84 H -1.9047 -0.9144 -3.0231 0
M  V30 85 H -0.2801 -0.4145 -2.5685 0
M  V30 86 H -3.621 2.3268 -3.0626 0
M  V30 87 H -3.7454 0.5821 -3.1599 0
M  V30 88 H -3.498 1.3606 -1.5895 0
M  V30 89 H -0.2279 1.3374 -4.4555 0
M  V30 90 H -1.644 2.3476 -4.7544 0
M  V30 91 H -1.7731 0.6036 -4.9112 0
M  V30 92 H -2.2492 -4.1927 -1.612 0
M  V30 93 H -0.7875 -3.9611 -2.6036 0
M  V30 94 H -2.5393 -6.4987 -4.2256 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 1 17 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 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 29 36
M  V30 36 1 29 37
M  V30 37 1 29 38
M  V30 38 1 31 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 10 12
M  V30 43 1 25 27
M  V30 44 1 4 43
M  V30 45 1 5 44
M  V30 46 1 7 45
M  V30 47 1 7 46
M  V30 48 1 7 47
M  V30 49 1 8 48
M  V30 50 1 8 49
M  V30 51 1 8 50
M  V30 52 1 15 51
M  V30 53 1 16 52
M  V30 54 1 18 53
M  V30 55 1 18 54
M  V30 56 1 18 55
M  V30 57 1 19 56
M  V30 58 1 19 57
M  V30 59 1 19 58
M  V30 60 1 20 59
M  V30 61 1 20 60
M  V30 62 1 20 61
M  V30 63 1 21 62
M  V30 64 1 21 63
M  V30 65 1 21 64
M  V30 66 1 22 65
M  V30 67 1 22 66
M  V30 68 1 22 67
M  V30 69 1 23 68
M  V30 70 1 23 69
M  V30 71 1 23 70
M  V30 72 1 31 71
M  V30 73 1 31 72
M  V30 74 1 32 73
M  V30 75 1 33 74
M  V30 76 1 33 75
M  V30 77 1 33 76
M  V30 78 1 34 77
M  V30 79 1 34 78
M  V30 80 1 34 79
M  V30 81 1 35 80
M  V30 82 1 35 81
M  V30 83 1 35 82
M  V30 84 1 36 83
M  V30 85 1 36 84
M  V30 86 1 36 85
M  V30 87 1 37 86
M  V30 88 1 37 87
M  V30 89 1 37 88
M  V30 90 1 38 89
M  V30 91 1 38 90
M  V30 92 1 38 91
M  V30 93 1 39 92
M  V30 94 1 39 93
M  V30 95 1 42 94
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05399

>  <SMILES>
CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

>  <SYNONYMS>


$$$$
DB05408
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 F 2.2389 4.5619 4.8826 0
M  V30 2 C 3.2893 5.3251 4.5485 0
M  V30 3 C 3.4255 5.8435 3.2594 0
M  V30 4 C 4.2452 5.6009 5.5288 0
M  V30 5 O 2.5706 5.6579 2.2079 0
M  V30 6 C 4.5378 6.6503 2.9894 0
M  V30 7 F 4.0992 5.0969 6.7616 0
M  V30 8 C 5.3494 6.3962 5.2521 0
M  V30 9 C 1.5132 4.7214 2.3648 0
M  V30 10 F 4.7027 7.1766 1.7636 0
M  V30 11 C 5.4863 6.9194 3.9747 0
M  V30 12 C 0.852 4.5672 1.0068 0
M  V30 13 F 6.5427 7.6934 3.6932 0
M  V30 14 O -0.263 5.0435 0.7686 0
M  V30 15 C 1.6363 3.7947 -0.0625 0 CFG=1
M  V30 16 N 0.6665 2.8816 -0.6754 0
M  V30 17 C 2.2127 4.7504 -1.0995 0
M  V30 18 C 0.4018 1.6496 -0.1177 0
M  V30 19 C 3.4945 5.3356 -0.5884 0
M  V30 20 O 0.9896 1.2424 0.8831 0
M  V30 21 C -0.7163 0.8529 -0.8104 0 CFG=1
M  V30 22 O 4.4197 4.7116 -0.0968 0
M  V30 23 O 3.5304 6.6749 -0.6935 0
M  V30 24 N -0.5763 -0.5471 -0.4567 0
M  V30 25 C -2.0765 1.3976 -0.3905 0
M  V30 26 C -1.1119 -1.5646 -1.2035 0
M  V30 27 O -1.7578 -1.4314 -2.2347 0
M  V30 28 C -0.8411 -2.9771 -0.6407 0
M  V30 29 O -0.217 -3.0914 0.4041 0
M  V30 30 N -1.3902 -3.9588 -1.4394 0
M  V30 31 C -1.3527 -5.346 -1.2158 0
M  V30 32 C -2.4033 -6.1957 -1.6571 0
M  V30 33 C -0.2101 -5.8899 -0.6001 0
M  V30 34 C -2.2161 -7.5852 -1.4539 0
M  V30 35 C -3.7168 -5.6998 -2.3222 0
M  V30 36 C -0.0743 -7.2603 -0.4048 0
M  V30 37 C -1.0771 -8.1092 -0.8364 0
M  V30 38 C -4.8104 -6.8015 -2.4305 0
M  V30 39 C -4.3839 -4.5608 -1.5145 0
M  V30 40 C -3.4324 -5.2425 -3.7687 0
M  V30 41 H 6.0866 6.6058 6.0187 0
M  V30 42 H 0.7651 5.0997 3.07 0
M  V30 43 H 1.8747 3.7372 2.6825 0
M  V30 44 H 2.413 3.1945 0.4233 0
M  V30 45 H 0.0238 3.2594 -1.3633 0
M  V30 46 H 1.5036 5.552 -1.3376 0
M  V30 47 H 2.4449 4.2323 -2.0371 0
M  V30 48 H -0.5986 0.9473 -1.8963 0
M  V30 49 H 4.3411 6.9454 -0.206 0
M  V30 50 H -0.0444 -0.7954 0.3786 0
M  V30 51 H -2.8898 0.8421 -0.8689 0
M  V30 52 H -2.1821 2.4532 -0.6619 0
M  V30 53 H -2.2142 1.3199 0.694 0
M  V30 54 H -1.9045 -3.6065 -2.2378 0
M  V30 55 H 0.6082 -5.2513 -0.2761 0
M  V30 56 H -2.9595 -8.312 -1.7687 0
M  V30 57 H 0.8161 -7.6569 0.0741 0
M  V30 58 H -0.9805 -9.1827 -0.6961 0
M  V30 59 H -5.0554 -7.2226 -1.4483 0
M  V30 60 H -5.7399 -6.3983 -2.8515 0
M  V30 61 H -4.5053 -7.6193 -3.0934 0
M  V30 62 H -3.8439 -3.6139 -1.5641 0
M  V30 63 H -5.3895 -4.3429 -1.8949 0
M  V30 64 H -4.4833 -4.8349 -0.4577 0
M  V30 65 H -3.0026 -6.0598 -4.3601 0
M  V30 66 H -2.7336 -4.4055 -3.8283 0
M  V30 67 H -4.3546 -4.9222 -4.2679 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 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 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 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 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 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 2 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 32 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 2 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 8 11
M  V30 41 1 36 37
M  V30 42 1 8 41
M  V30 43 1 9 42
M  V30 44 1 9 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 17 47
M  V30 49 1 21 48
M  V30 50 1 23 49
M  V30 51 1 24 50
M  V30 52 1 25 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 30 54
M  V30 56 1 33 55
M  V30 57 1 34 56
M  V30 58 1 36 57
M  V30 59 1 37 58
M  V30 60 1 38 59
M  V30 61 1 38 60
M  V30 62 1 38 61
M  V30 63 1 39 62
M  V30 64 1 39 63
M  V30 65 1 39 64
M  V30 66 1 40 65
M  V30 67 1 40 66
M  V30 68 1 40 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05408

>  <SMILES>
C[C@H](NC(=O)C(=O)NC1=C(C=CC=C1)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

>  <SYNONYMS>
Emricasan; Emricasán; Emricasanum

$$$$
DB05409
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 -6.4996 2.2157 -1.3448 0
M  V30 2 N -6.8861 1.0768 -1.0773 0 CHG=1
M  V30 3 O -5.9045 0.1202 -0.7221 0
M  V30 4 O -8.0271 0.6195 -1.0513 0 CHG=-1
M  V30 5 C -4.5671 0.6106 -0.7987 0
M  V30 6 C -4.1591 1.2548 0.5288 0
M  V30 7 C -2.7605 1.8679 0.4912 0
M  V30 8 C -1.6588 0.8322 0.4536 0
M  V30 9 O -1.8346 -0.3778 0.4369 0
M  V30 10 O -0.4362 1.4986 0.4339 0
M  V30 11 C 0.7017 0.6854 0.3899 0
M  V30 12 C 1.0013 -0.2025 1.419 0
M  V30 13 C 1.5727 0.8562 -0.6814 0
M  V30 14 C 2.1752 -0.9571 1.3495 0
M  V30 15 C 2.7473 0.1002 -0.7437 0
M  V30 16 C 3.0588 -0.8106 0.2697 0
M  V30 17 N 4.2145 -1.6177 0.2699 0
M  V30 18 C 5.3022 -1.5243 -0.58 0
M  V30 19 O 5.4747 -0.7013 -1.4714 0
M  V30 20 C 6.3421 -2.575 -0.2815 0
M  V30 21 H -4.4112 1.281 -1.6531 0
M  V30 22 H -3.9384 -0.2635 -0.9964 0
M  V30 23 H -4.8783 2.0406 0.7892 0
M  V30 24 H -4.2351 0.5095 1.3305 0
M  V30 25 H -2.6598 2.5232 -0.3808 0
M  V30 26 H -2.6171 2.4655 1.3989 0
M  V30 27 H 0.331 -0.32 2.2652 0
M  V30 28 H 1.347 1.568 -1.47 0
M  V30 29 H 2.3898 -1.6554 2.1543 0
M  V30 30 H 3.3981 0.2426 -1.6011 0
M  V30 31 H 4.2602 -2.3272 0.9904 0
M  V30 32 H 6.8266 -2.3489 0.6723 0
M  V30 33 H 7.0956 -2.5841 -1.0739 0
M  V30 34 H 5.877 -3.5638 -0.2298 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 8 9
M  V30 9 1 8 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 2 13 15
M  V30 15 2 14 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 15 16
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 7 25
M  V30 26 1 7 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 17 31
M  V30 32 1 20 32
M  V30 33 1 20 33
M  V30 34 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05409

>  <SMILES>
CC(=O)NC1=CC=C(OC(=O)CCCO[N+]([O-])=O)C=C1

>  <SYNONYMS>


$$$$
DB05412
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 Cl 2.3295 -2.4099 -2.1687 0
M  V30 2 C 2.1256 -2.4239 -0.453 0
M  V30 3 C 0.8746 -2.3305 0.1496 0
M  V30 4 C 3.2784 -2.4886 0.3355 0
M  V30 5 C -0.3616 -2.2815 -0.6521 0
M  V30 6 C 0.7391 -2.3093 1.5501 0
M  V30 7 C 3.1383 -2.4533 1.7355 0
M  V30 8 O -0.7125 -3.3296 -1.1821 0
M  V30 9 N -1.0576 -1.0751 -0.7095 0
M  V30 10 C 1.8902 -2.3598 2.3675 0
M  V30 11 N 4.0924 -2.5033 2.7288 0
M  V30 12 C -2.3146 -0.9236 -1.4612 0 CFG=1
M  V30 13 C -0.4187 0.2229 -0.4661 0
M  V30 14 C 2.1272 -2.3332 3.7842 0
M  V30 15 C 3.4992 -2.4195 3.9549 0
M  V30 16 C 5.5177 -2.6269 2.5115 0
M  V30 17 C -2.001 -0.262 -2.8238 0
M  V30 18 C -3.1809 -2.1709 -1.6276 0
M  V30 19 C -0.1053 0.9293 -1.8222 0 CFG=1
M  V30 20 C 1.1901 -2.219 4.9028 0
M  V30 21 N -1.331 1.0619 -2.6685 0
M  V30 22 C 0.5649 2.2704 -1.5041 0
M  V30 23 O 1.5658 -2.1345 6.0718 0
M  V30 24 C -0.3121 -2.1492 4.652 0
M  V30 25 C -1.0577 1.6201 -4.0087 0
M  V30 26 O -0.8972 -3.1912 4.3753 0
M  V30 27 N -0.9221 -0.8952 4.7353 0
M  V30 28 C -1.1341 3.1339 -4.0675 0
M  V30 29 C -0.2248 0.3249 5.1107 0
M  V30 30 C -2.3604 -0.7991 4.565 0
M  V30 31 C -2.1697 3.8325 -3.4228 0
M  V30 32 C -0.2013 3.8567 -4.8302 0
M  V30 33 C -2.2513 5.2228 -3.5115 0
M  V30 34 C -0.2845 5.2476 -4.9181 0
M  V30 35 C -1.3065 5.9171 -4.256 0
M  V30 36 F -1.3844 7.2518 -4.3417 0
M  V30 37 H 4.2591 -2.5613 -0.1254 0
M  V30 38 H -0.2592 -2.2645 1.9775 0
M  V30 39 H -2.922 -0.22 -0.8733 0
M  V30 40 H -1.1084 0.8283 0.1357 0
M  V30 41 H 0.503 0.1164 0.1102 0
M  V30 42 H 4.0842 -2.4332 4.8675 0
M  V30 43 H 5.7044 -3.5542 1.964 0
M  V30 44 H 6.0343 -2.6557 3.4743 0
M  V30 45 H 5.855 -1.7611 1.9361 0
M  V30 46 H -1.37 -0.9325 -3.4231 0
M  V30 47 H -2.9459 -0.1191 -3.3631 0
M  V30 48 H -4.1735 -1.8925 -1.9994 0
M  V30 49 H -3.3165 -2.6888 -0.6725 0
M  V30 50 H -2.7584 -2.873 -2.3528 0
M  V30 51 H 0.6223 0.3047 -2.3581 0
M  V30 52 H 1.0101 2.7214 -2.3946 0
M  V30 53 H -0.1456 2.9796 -1.0661 0
M  V30 54 H 1.3815 2.1343 -0.7858 0
M  V30 55 H -0.0926 1.2591 -4.3871 0
M  V30 56 H -1.8111 1.2739 -4.73 0
M  V30 57 H 0.8594 0.2218 5.0524 0
M  V30 58 H -0.5321 1.1305 4.4371 0
M  V30 59 H -0.5045 0.5817 6.1366 0
M  V30 60 H -2.8039 -1.7531 4.2691 0
M  V30 61 H -2.5757 -0.0549 3.7926 0
M  V30 62 H -2.8052 -0.4807 5.5125 0
M  V30 63 H -2.9132 3.2892 -2.8427 0
M  V30 64 H 0.5977 3.3396 -5.3566 0
M  V30 65 H -3.045 5.7648 -3.008 0
M  V30 66 H 0.4373 5.8113 -5.4998 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 9 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 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 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 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 2 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 35 36
M  V30 36 1 7 10
M  V30 37 2 14 15
M  V30 38 1 19 21
M  V30 39 1 34 35
M  V30 40 1 4 37
M  V30 41 1 6 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 16 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 18 50
M  V30 54 1 19 51
M  V30 55 1 22 52
M  V30 56 1 22 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 63 1 30 60
M  V30 64 1 30 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05412

>  <SMILES>
[H][C@]1(C)CN(C(=O)C2=C(Cl)C=C3N(C)C=C(C(=O)C(=O)N(C)C)C3=C2)[C@]([H])(C)CN1CC1=CC=C(F)C=C1

>  <SYNONYMS>
Talmapimod

$$$$
DB05414
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 O 2.7044 -0.1589 -0.5563 0
M  V30 2 C 1.3575 -0.0347 -0.7513 0
M  V30 3 C 3.3899 -1.143 -1.3352 0
M  V30 4 C 0.7504 0.9738 -0.0012 0
M  V30 5 C 0.5756 -0.8089 -1.6059 0
M  V30 6 C 4.8946 -1.0992 -1.0028 0
M  V30 7 C -0.6229 1.2113 -0.1002 0
M  V30 8 C -0.8004 -0.5736 -1.7072 0
M  V30 9 N 5.6828 -0.1547 -1.8234 0
M  V30 10 C -1.4188 0.4321 -0.9494 0
M  V30 11 C 7.1269 -0.2917 -1.5697 0
M  V30 12 C 5.2727 1.2509 -1.679 0
M  V30 13 C -2.9026 0.6782 -1.0901 0
M  V30 14 C 7.5826 0.2759 -0.222 0
M  V30 15 C 5.6385 1.8689 -0.3278 0
M  V30 16 N -3.6157 0.6362 0.1878 0
M  V30 17 C 7.13 1.7216 -0.044 0
M  V30 18 C -3.9696 -0.5168 0.8671 0
M  V30 19 C -4.0786 1.7521 0.8663 0
M  V30 20 C -3.6244 -1.8672 0.4271 0
M  V30 21 C -4.6601 -0.1356 2.0101 0
M  V30 22 C -4.7288 1.2925 2.0146 0
M  V30 23 C -3.9742 3.1249 0.5748 0
M  V30 24 C -4.4107 -2.5213 -0.5278 0
M  V30 25 C -2.4233 -2.4525 0.8465 0
M  V30 26 C -5.2153 -1.0521 3.0453 0
M  V30 27 C -5.2918 2.2357 2.904 0
M  V30 28 C -4.5403 4.038 1.4679 0
M  V30 29 C -4.0236 -3.7684 -1.0209 0
M  V30 30 C -2.0343 -3.7002 0.3545 0
M  V30 31 C -5.1861 3.5954 2.6107 0
M  V30 32 C -2.8417 -4.3483 -0.5743 0
M  V30 33 O -5.7163 4.5393 3.4431 0
M  V30 34 O -2.499 -5.565 -1.085 0
M  V30 35 H 3.2349 -0.9777 -2.4085 0
M  V30 36 H 3.0098 -2.1357 -1.0632 0
M  V30 37 H 1.3528 1.5831 0.6683 0
M  V30 38 H 1.0003 -1.6049 -2.2078 0
M  V30 39 H 5.0261 -0.909 0.0682 0
M  V30 40 H 5.2842 -2.1047 -1.2061 0
M  V30 41 H -1.0615 2.0055 0.5003 0
M  V30 42 H -1.3901 -1.1975 -2.3769 0
M  V30 43 H 7.6673 0.2263 -2.3729 0
M  V30 44 H 7.4291 -1.3431 -1.6494 0
M  V30 45 H 4.2029 1.3758 -1.874 0
M  V30 46 H 5.7653 1.8297 -2.4721 0
M  V30 47 H -3.3755 -0.0624 -1.7449 0
M  V30 48 H -3.069 1.6517 -1.5616 0
M  V30 49 H 8.6753 0.2245 -0.1539 0
M  V30 50 H 7.1893 -0.3357 0.5982 0
M  V30 51 H 5.0601 1.3978 0.4754 0
M  V30 52 H 5.3705 2.9317 -0.3261 0
M  V30 53 H 7.3556 2.0643 0.9718 0
M  V30 54 H 7.6943 2.3643 -0.7311 0
M  V30 55 H -3.4653 3.4858 -0.3127 0
M  V30 56 H -5.331 -2.0654 -0.8848 0
M  V30 57 H -1.7821 -1.9299 1.5536 0
M  V30 58 H -5.9729 -0.5547 3.6585 0
M  V30 59 H -4.4162 -1.4017 3.7068 0
M  V30 60 H -5.6896 -1.924 2.5833 0
M  V30 61 H -5.7969 1.8933 3.7999 0
M  V30 62 H -4.4723 5.1038 1.2663 0
M  V30 63 H -4.6401 -4.2831 -1.7521 0
M  V30 64 H -1.1017 -4.1361 0.6973 0
M  V30 65 H -6.134 4.086 4.1934 0
M  V30 66 H -1.6826 -5.8623 -0.651 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 2 7 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 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 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 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 8 10
M  V30 35 1 15 17
M  V30 36 1 21 22
M  V30 37 1 28 31
M  V30 38 1 30 32
M  V30 39 1 3 35
M  V30 40 1 3 36
M  V30 41 1 4 37
M  V30 42 1 5 38
M  V30 43 1 6 39
M  V30 44 1 6 40
M  V30 45 1 7 41
M  V30 46 1 8 42
M  V30 47 1 11 43
M  V30 48 1 11 44
M  V30 49 1 12 45
M  V30 50 1 12 46
M  V30 51 1 13 47
M  V30 52 1 13 48
M  V30 53 1 14 49
M  V30 54 1 14 50
M  V30 55 1 15 51
M  V30 56 1 15 52
M  V30 57 1 17 53
M  V30 58 1 17 54
M  V30 59 1 23 55
M  V30 60 1 24 56
M  V30 61 1 25 57
M  V30 62 1 26 58
M  V30 63 1 26 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 69 1 33 65
M  V30 70 1 34 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05414

>  <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

>  <SYNONYMS>


$$$$
DB05416
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 0.6595 2.062 -0.4121 0
M  V30 2 C 1.8356 1.1989 -1.3253 0
M  V30 3 C -0.1126 2.5734 -1.8555 0
M  V30 4 N 1.6902 1.3143 -2.6321 0
M  V30 5 C 2.9121 0.4128 -0.6855 0
M  V30 6 C 0.5891 2.0933 -2.9477 0
M  V30 7 C -1.3431 3.4201 -1.8005 0
M  V30 8 C 3.0057 0.2044 0.6999 0
M  V30 9 C 3.8866 -0.1875 -1.5016 0
M  V30 10 C 0.2732 2.3095 -4.3845 0
M  V30 11 S -2.8398 2.504 -2.3121 0
M  V30 12 C 4.0421 -0.563 1.248 0
M  V30 13 C 4.9232 -0.9546 -0.9583 0
M  V30 14 C -2.9323 1.3073 -0.9946 0
M  V30 15 C 5.0166 -1.1432 0.4255 0
M  V30 16 C -3.2941 1.6869 0.2996 0
M  V30 17 C -2.6377 -0.0303 -1.2582 0
M  V30 18 C 6.1178 -1.9889 1.0164 0
M  V30 19 C -3.3389 0.7414 1.3373 0
M  V30 20 C -2.6783 -0.9804 -0.2331 0
M  V30 21 F 6.4947 -1.58 2.2604 0
M  V30 22 F 5.7534 -3.2942 1.147 0
M  V30 23 F 7.255 -1.9904 0.2665 0
M  V30 24 C -3.0233 -0.6024 1.0671 0
M  V30 25 C -3.7223 1.1758 2.7259 0
M  V30 26 O -3.0839 -1.4503 2.1407 0
M  V30 27 C -2.7793 -2.8205 1.9156 0
M  V30 28 C -2.8912 -3.5981 3.2135 0
M  V30 29 O -3.1782 -3.1797 4.3227 0
M  V30 30 O -2.6224 -4.9121 3.0397 0
M  V30 31 H -1.2277 4.2675 -2.4854 0
M  V30 32 H -1.5037 3.8476 -0.8047 0
M  V30 33 H 2.2749 0.6282 1.3849 0
M  V30 34 H 3.8411 -0.0577 -2.583 0
M  V30 35 H -0.5444 1.6526 -4.696 0
M  V30 36 H 1.1439 2.0905 -5.0105 0
M  V30 37 H -0.0198 3.3473 -4.5703 0
M  V30 38 H 4.0826 -0.7049 2.3277 0
M  V30 39 H 5.6573 -1.4028 -1.6265 0
M  V30 40 H -3.544 2.7247 0.5084 0
M  V30 41 H -2.3582 -0.3444 -2.2615 0
M  V30 42 H -2.4303 -2.0048 -0.4895 0
M  V30 43 H -3.9443 2.2474 2.7652 0
M  V30 44 H -2.9015 0.9813 3.4237 0
M  V30 45 H -4.6177 0.6399 3.0573 0
M  V30 46 H -1.7479 -2.9236 1.5602 0
M  V30 47 H -3.4964 -3.2535 1.2093 0
M  V30 48 H -2.7293 -5.2897 3.939 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 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 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 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 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 4 6
M  V30 31 1 13 15
M  V30 32 1 20 24
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 10 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 20 42
M  V30 45 1 25 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 27 46
M  V30 49 1 27 47
M  V30 50 1 30 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05416

>  <SMILES>
CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

>  <SYNONYMS>


$$$$
DB05421
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 F -0.1598 -4.6442 -0.2398 0
M  V30 2 C 0.4826 -4.5588 0.9441 0
M  V30 3 F 1.4764 -3.6493 0.8609 0
M  V30 4 F 1.0415 -5.7632 1.2022 0
M  V30 5 O -0.4148 -4.245 1.9954 0
M  V30 6 C -1.0878 -3.0603 1.9252 0
M  V30 7 C -1.0106 -2.1189 0.902 0
M  V30 8 C -1.9278 -2.8053 3.0094 0
M  V30 9 C -1.7664 -0.9265 0.9527 0
M  V30 10 C -2.6748 -1.6246 3.0801 0
M  V30 11 C -2.5978 -0.6753 2.0584 0
M  V30 12 C -1.6266 0.0587 -0.1888 0
M  V30 13 O -3.2786 0.513 2.0478 0
M  V30 14 N -0.3204 0.7125 -0.1291 0
M  V30 15 C -4.1346 0.7897 3.1492 0
M  V30 16 C -0.0852 1.6153 -1.2771 0 CFG=2
M  V30 17 C 1.4454 1.7849 -1.5893 0 CFG=1
M  V30 18 C -0.6633 3.0176 -0.9923 0
M  V30 19 N 2.1573 2.4066 -0.4502 0
M  V30 20 C 2.1097 0.4889 -2.0435 0
M  V30 21 C 0.1283 3.7602 0.0886 0
M  V30 22 C 1.632 3.7481 -0.1902 0
M  V30 23 C 2.4206 -0.5489 -1.15 0
M  V30 24 C 2.4069 0.3013 -3.4045 0
M  V30 25 C 3.0087 -1.7331 -1.6003 0
M  V30 26 C 2.9963 -0.8826 -3.8544 0
M  V30 27 C 3.2965 -1.8998 -2.952 0
M  V30 28 H -0.3638 -2.2626 0.0387 0
M  V30 29 H -2.0018 -3.5301 3.8175 0
M  V30 30 H -3.3039 -1.4801 3.952 0
M  V30 31 H -2.436 0.7958 -0.1776 0
M  V30 32 H -1.7323 -0.5002 -1.1277 0
M  V30 33 H -0.2527 1.2179 0.7508 0
M  V30 34 H -4.9383 0.0494 3.2209 0
M  V30 35 H -4.5971 1.7661 2.9751 0
M  V30 36 H -3.5675 0.8527 4.0837 0
M  V30 37 H -0.5652 1.2045 -2.1752 0
M  V30 38 H 1.533 2.4847 -2.4334 0
M  V30 39 H -0.6303 3.6059 -1.9187 0
M  V30 40 H -1.7192 2.9613 -0.7044 0
M  V30 41 H 1.9868 1.8127 0.3611 0
M  V30 42 H -0.2228 4.797 0.1475 0
M  V30 43 H -0.0662 3.3131 1.0707 0
M  V30 44 H 1.8581 4.4007 -1.0424 0
M  V30 45 H 2.1614 4.1729 0.6698 0
M  V30 46 H 2.1993 -0.4468 -0.0905 0
M  V30 47 H 2.1839 1.082 -4.128 0
M  V30 48 H 3.2404 -2.5232 -0.8909 0
M  V30 49 H 3.2226 -1.0088 -4.9096 0
M  V30 50 H 3.7558 -2.8203 -3.3008 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 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 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 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 2 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 10 11
M  V30 28 1 21 22
M  V30 29 1 26 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 10 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 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 21 42
M  V30 45 1 21 43
M  V30 46 1 22 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 51 1 26 49
M  V30 52 1 27 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>
DB05421

>  <SMILES>
COC1=CC=C(OC(F)(F)F)C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB05422
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 1.2023 3.7709 8.1975 0
M  V30 2 C 0.6644 2.3403 7.4038 0
M  V30 3 C 0.7175 2.2597 6.0098 0
M  V30 4 C 0.1872 1.2744 8.1569 0
M  V30 5 C 0.2902 1.1103 5.3261 0
M  V30 6 C -0.2333 0.1199 7.5067 0
M  V30 7 N 0.3575 1.0472 3.9377 0
M  V30 8 C -0.1767 0.0424 6.1097 0
M  V30 9 C 0.3449 -0.2562 3.2492 0
M  V30 10 C -0.2626 2.1409 3.1645 0
M  V30 11 C 0.8936 -0.1305 1.8106 0
M  V30 12 C 0.2913 2.1928 1.721 0
M  V30 13 N 0.1893 0.8979 1.0143 0
M  V30 14 C 0.7293 0.9621 -0.3485 0
M  V30 15 C -0.2822 1.5457 -1.3427 0
M  V30 16 C -1.5328 0.6723 -1.5311 0
M  V30 17 N -1.2677 -0.6013 -2.213 0
M  V30 18 C -0.8673 -0.6183 -3.5875 0
M  V30 19 C -1.3463 -1.7795 -1.4657 0
M  V30 20 C -0.1546 -1.7293 -4.0807 0
M  V30 21 C -1.1516 0.4404 -4.4572 0
M  V30 22 O -1.6743 -1.8286 -0.2799 0
M  V30 23 C -1.064 -3.0559 -2.2182 0
M  V30 24 C 0.3151 -1.7465 -5.4091 0
M  V30 25 C 0.1237 -2.8705 -3.1385 0
M  V30 26 C -0.7087 0.4124 -5.7795 0
M  V30 27 O 1.0368 -2.8516 -5.7765 0
M  V30 28 C 0.0287 -0.6716 -6.2517 0
M  V30 29 C 1.5289 -2.9033 -7.1093 0
M  V30 30 H 1.129 3.0972 5.4542 0
M  V30 31 H 0.1445 1.3352 9.2403 0
M  V30 32 H -0.6095 -0.7232 8.08 0
M  V30 33 H -0.5315 -0.8718 5.6416 0
M  V30 34 H -0.6788 -0.6502 3.2194 0
M  V30 35 H 0.9756 -0.9787 3.7815 0
M  V30 36 H -0.0878 3.1213 3.6202 0
M  V30 37 H -1.3491 1.986 3.136 0
M  V30 38 H 0.7873 -1.1089 1.3264 0
M  V30 39 H 1.967 0.0981 1.8547 0
M  V30 40 H 1.3394 2.5194 1.7598 0
M  V30 41 H -0.2688 2.9623 1.1787 0
M  V30 42 H 1.0007 -0.0412 -0.6999 0
M  V30 43 H 1.6557 1.55 -0.3737 0
M  V30 44 H -0.5979 2.543 -1.0154 0
M  V30 45 H 0.2269 1.6926 -2.3018 0
M  V30 46 H -2.2921 1.2197 -2.1001 0
M  V30 47 H -1.9974 0.4859 -0.5564 0
M  V30 48 H -1.7226 1.3055 -4.137 0
M  V30 49 H -0.8524 -3.8532 -1.4973 0
M  V30 50 H -1.9671 -3.3324 -2.7754 0
M  V30 51 H 1.032 -2.6427 -2.5676 0
M  V30 52 H 0.2893 -3.809 -3.6776 0
M  V30 53 H -0.9358 1.2431 -6.4435 0
M  V30 54 H 0.3615 -0.6461 -7.2839 0
M  V30 55 H 0.7077 -2.9059 -7.8334 0
M  V30 56 H 2.0777 -3.8427 -7.2261 0
M  V30 57 H 2.228 -2.0835 -7.3042 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 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 20 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 1 27 29
M  V30 29 1 6 8
M  V30 30 1 12 13
M  V30 31 1 23 25
M  V30 32 1 26 28
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 6 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 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 15 45
M  V30 49 1 16 46
M  V30 50 1 16 47
M  V30 51 1 21 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 25 51
M  V30 55 1 25 52
M  V30 56 1 26 53
M  V30 57 1 28 54
M  V30 58 1 29 55
M  V30 59 1 29 56
M  V30 60 1 29 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05422

>  <SMILES>
COC1=CC=CC2=C1CCC(=O)N2CCCN1CCN(CC1)C1=CC=CC(Cl)=C1

>  <SYNONYMS>


$$$$
DB05423
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.2962 4.7022 1.2955 0
M  V30 2 C -3.5524 3.8115 0.8948 0
M  V30 3 C -2.2638 4.1576 0.2628 0
M  V30 4 C -3.9391 2.3613 0.9024 0
M  V30 5 C -1.3476 3.2121 -0.0049 0
M  V30 6 C -2.7321 1.5026 1.2425 0
M  V30 7 C -1.4776 1.8163 0.437 0
M  V30 8 C -0.149 3.5836 -0.8377 0
M  V30 9 C -0.5221 0.8853 0.1586 0
M  V30 10 C 1.075 2.7866 -0.4371 0
M  V30 11 C -0.6994 -0.611 0.5216 0 CFG=1
M  V30 12 C 0.7978 1.2767 -0.5338 0 CFG=1
M  V30 13 C -1.56 -1.4061 -0.4718 0
M  V30 14 C 0.6093 -1.3542 0.9205 0
M  V30 15 C 1.9862 0.5201 0.0751 0 CFG=1
M  V30 16 C -1.9012 -0.9211 -1.7481 0
M  V30 17 C -2.0669 -2.6717 -0.0741 0
M  V30 18 C 1.8265 -1.0091 0.0485 0 CFG=1
M  V30 19 C 3.3688 0.7447 -0.5409 0
M  V30 20 C -2.6959 -1.7017 -2.5633 0
M  V30 21 C -2.871 -3.4417 -0.9217 0
M  V30 22 C 3.2205 -1.4526 0.5937 0 CFG=2
M  V30 23 C 1.6295 -1.5956 -1.3758 0
M  V30 24 C 4.1974 -0.4855 -0.1225 0
M  V30 25 O -3.1045 -1.3745 -3.819 0
M  V30 26 C -3.1663 -2.9276 -2.1624 0
M  V30 27 O 3.5146 -2.7965 0.2394 0
M  V30 28 C 3.3725 -1.3266 2.06 0
M  V30 29 C -3.8817 -2.5403 -4.1623 0
M  V30 30 O -3.9299 -3.5287 -3.1128 0
M  V30 31 C 3.5101 -1.2318 3.2502 0
M  V30 32 C 3.6702 -1.1168 4.6998 0
M  V30 33 H -2.1533 5.1927 -0.0386 0
M  V30 34 H -4.7246 2.2047 1.6496 0
M  V30 35 H -4.3453 2.1052 -0.0825 0
M  V30 36 H -3.0468 0.4618 1.1265 0
M  V30 37 H -2.4855 1.6464 2.3035 0
M  V30 38 H -0.3793 3.3917 -1.8938 0
M  V30 39 H 0.0778 4.6533 -0.7499 0
M  V30 40 H 1.9103 3.0602 -1.0926 0
M  V30 41 H 1.3708 3.0599 0.5849 0
M  V30 42 H -1.2833 -0.6327 1.4535 0
M  V30 43 H 0.7037 1.0256 -1.5971 0
M  V30 44 H 0.8137 -1.0607 1.9587 0
M  V30 45 H 0.4698 -2.4413 0.9506 0
M  V30 46 H 2.0585 0.8466 1.1257 0
M  V30 47 H -1.5594 0.0408 -2.1126 0
M  V30 48 H -1.8351 -3.0637 0.9152 0
M  V30 49 H 3.8283 1.6703 -0.1788 0
M  V30 50 H 3.3141 0.8082 -1.6337 0
M  V30 51 H -3.2506 -4.4085 -0.612 0
M  V30 52 H 0.8154 -1.1224 -1.9238 0
M  V30 53 H 1.4078 -2.6679 -1.325 0
M  V30 54 H 2.5203 -1.4826 -2.0021 0
M  V30 55 H 4.6452 -0.9501 -1.0093 0
M  V30 56 H 5.0313 -0.1829 0.5223 0
M  V30 57 H 4.3663 -3.0175 0.6533 0
M  V30 58 H -4.9056 -2.2233 -4.3922 0
M  V30 59 H -3.4472 -3.0 -5.0574 0
M  V30 60 H 4.3852 -0.3276 4.9507 0
M  V30 61 H 4.0363 -2.0554 5.1264 0
M  V30 62 H 2.7162 -0.8755 5.1783 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 2 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 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 16 20
M  V30 20 2 17 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 20 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 3 28 31
M  V30 31 1 31 32
M  V30 32 1 6 7
M  V30 33 1 10 12
M  V30 34 1 15 18
M  V30 35 1 21 26
M  V30 36 1 22 24
M  V30 37 1 29 30
M  V30 38 1 3 33
M  V30 39 1 4 34
M  V30 40 1 4 35
M  V30 41 1 6 36
M  V30 42 1 6 37
M  V30 43 1 8 38
M  V30 44 1 8 39
M  V30 45 1 10 40
M  V30 46 1 10 41
M  V30 47 1 11 42
M  V30 48 1 12 43
M  V30 49 1 14 44
M  V30 50 1 14 45
M  V30 51 1 15 46
M  V30 52 1 16 47
M  V30 53 1 17 48
M  V30 54 1 19 49
M  V30 55 1 19 50
M  V30 56 1 21 51
M  V30 57 1 23 52
M  V30 58 1 23 53
M  V30 59 1 23 54
M  V30 60 1 24 55
M  V30 61 1 24 56
M  V30 62 1 27 57
M  V30 63 1 29 58
M  V30 64 1 29 59
M  V30 65 1 32 60
M  V30 66 1 32 61
M  V30 67 1 32 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05423

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C3OCOC3=C1)C1=C3CCC(=O)C=C3CC[C@@]21[H]

>  <SYNONYMS>


$$$$
DB05424
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 3.1348 -7.0034 5.3901 0
M  V30 2 C 3.976 -5.5751 4.9219 0
M  V30 3 C 5.064 -5.1216 5.6599 0
M  V30 4 C 3.5537 -4.8655 3.7946 0
M  V30 5 F 5.485 -5.7857 6.7462 0
M  V30 6 C 5.7319 -3.9626 5.2857 0
M  V30 7 C 4.2205 -3.7017 3.3866 0
M  V30 8 C 5.3077 -3.2549 4.1578 0
M  V30 9 N 3.8206 -2.942 2.2723 0
M  V30 10 C 2.9984 -3.289 1.1762 0
M  V30 11 N 2.887 -4.5873 0.8427 0
M  V30 12 C 2.3203 -2.2764 0.4665 0
M  V30 13 C 2.1279 -4.8781 -0.216 0
M  V30 14 C 1.5547 -2.7159 -0.6253 0
M  V30 15 C 2.3534 -0.8915 0.7794 0
M  V30 16 N 1.4637 -4.0007 -0.9736 0
M  V30 17 C 0.8654 -1.7819 -1.3867 0
M  V30 18 C 1.6319 0.0267 0.0191 0
M  V30 19 C 0.8881 -0.4212 -1.073 0
M  V30 20 N 1.7049 1.3875 0.3627 0
M  V30 21 O 0.2768 0.4959 -1.8885 0
M  V30 22 C 0.592 2.1218 0.7153 0
M  V30 23 C -1.1425 0.2963 -1.9486 0
M  V30 24 O -0.5396 1.6803 0.8743 0
M  V30 25 C 0.9122 3.5598 0.9317 0
M  V30 26 C -1.7815 1.6124 -2.3854 0
M  V30 27 C -0.0292 4.4091 1.3627 0
M  V30 28 C -3.3078 1.5082 -2.3874 0
M  V30 29 N -3.9633 2.7162 -2.9174 0
M  V30 30 C -5.4099 2.4644 -3.1112 0
M  V30 31 C -3.8104 3.8757 -2.0091 0
M  V30 32 C -6.1403 3.7215 -3.6077 0
M  V30 33 C -4.5837 5.1014 -2.5245 0
M  V30 34 O -5.9772 4.8101 -2.69 0
M  V30 35 H 2.6915 -5.2264 3.2408 0
M  V30 36 H 6.5765 -3.617 5.8734 0
M  V30 37 H 5.8432 -2.3494 3.8825 0
M  V30 38 H 4.3981 -2.1348 2.0824 0
M  V30 39 H 2.0446 -5.9247 -0.4879 0
M  V30 40 H 2.9098 -0.5377 1.6426 0
M  V30 41 H 0.3127 -2.1279 -2.2561 0
M  V30 42 H 2.6201 1.8138 0.3769 0
M  V30 43 H -1.5425 -0.0062 -0.9722 0
M  V30 44 H -1.3667 -0.4851 -2.6839 0
M  V30 45 H 1.9141 3.9099 0.7209 0
M  V30 46 H -1.4406 2.4086 -1.7146 0
M  V30 47 H -1.4124 1.8788 -3.3839 0
M  V30 48 H -1.0425 4.075 1.5718 0
M  V30 49 H 0.1933 5.4595 1.5148 0
M  V30 50 H -3.5793 0.655 -3.0228 0
M  V30 51 H -3.6701 1.279 -1.3767 0
M  V30 52 H -5.5537 1.6641 -3.8461 0
M  V30 53 H -5.8624 2.1416 -2.1643 0
M  V30 54 H -4.1811 3.6176 -1.0085 0
M  V30 55 H -2.7571 4.1591 -1.9194 0
M  V30 56 H -7.2127 3.5178 -3.6907 0
M  V30 57 H -5.7819 4.0254 -4.5985 0
M  V30 58 H -4.5017 5.92 -1.8021 0
M  V30 59 H -4.1732 5.4574 -3.4771 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 2 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 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 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 1 7 8
M  V30 35 1 14 16
M  V30 36 2 18 19
M  V30 37 1 33 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 13 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 20 42
M  V30 46 1 23 43
M  V30 47 1 23 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 30 52
M  V30 56 1 30 53
M  V30 57 1 31 54
M  V30 58 1 31 55
M  V30 59 1 32 56
M  V30 60 1 32 57
M  V30 61 1 33 58
M  V30 62 1 33 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05424

>  <SMILES>
FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1

>  <SYNONYMS>
Canertinib

$$$$
DB05431
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 F -0.554 -7.9371 -2.6932 0
M  V30 2 C -0.3784 -6.6186 -2.537 0
M  V30 3 C 0.8293 -6.0397 -2.9086 0
M  V30 4 C -1.404 -5.8481 -2.0064 0
M  V30 5 C 1.0184 -4.6634 -2.7483 0
M  V30 6 C -1.2144 -4.4748 -1.8469 0
M  V30 7 C -0.005 -3.8748 -2.2163 0
M  V30 8 O 0.0444 -2.5245 -2.0089 0
M  V30 9 C 1.2588 -1.8515 -2.3572 0
M  V30 10 C 1.1024 -0.3642 -2.035 0 CFG=1
M  V30 11 O 1.1649 -0.1401 -0.6122 0
M  V30 12 C 2.2128 0.4902 -2.6186 0
M  V30 13 C 1.835 1.1118 -0.3736 0 CFG=1
M  V30 14 C 2.1436 1.7129 -1.7374 0
M  V30 15 C 0.9876 1.9848 0.4446 0
M  V30 16 C 0.2892 2.6924 1.1197 0
M  V30 17 C -0.5752 3.5441 1.9502 0
M  V30 18 C -1.0689 2.7906 3.1846 0
M  V30 19 N -1.9557 3.6115 3.9989 0
M  V30 20 O -3.2749 3.6996 3.5106 0
M  V30 21 C -1.5404 4.4668 4.982 0
M  V30 22 O -0.3969 4.5335 5.4164 0
M  V30 23 N -2.5222 5.2676 5.4719 0
M  V30 24 H 1.617 -6.6628 -3.3197 0
M  V30 25 H -2.3399 -6.3161 -1.72 0
M  V30 26 H 1.9723 -4.2417 -3.0457 0
M  V30 27 H -2.012 -3.8645 -1.4296 0
M  V30 28 H 1.4432 -1.9721 -3.4311 0
M  V30 29 H 2.0883 -2.2682 -1.7732 0
M  V30 30 H 0.1205 -0.0052 -2.3685 0
M  V30 31 H 3.1879 0.0034 -2.497 0
M  V30 32 H 2.0668 0.7125 -3.6792 0
M  V30 33 H 2.7644 0.8784 0.1578 0
M  V30 34 H 1.3342 2.3697 -2.0816 0
M  V30 35 H 3.0674 2.2995 -1.7397 0
M  V30 36 H -0.0264 4.4427 2.2562 0
M  V30 37 H -1.4301 3.8879 1.356 0
M  V30 38 H -0.2112 2.4949 3.8006 0
M  V30 39 H -1.6113 1.8802 2.9037 0
M  V30 40 H -3.6989 2.9619 3.9888 0
M  V30 41 H -3.4142 5.2856 5.0003 0
M  V30 42 H -2.2969 5.9373 6.1913 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 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 3 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 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 6 7
M  V30 24 1 13 14
M  V30 25 1 3 24
M  V30 26 1 4 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 12 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 17 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 20 40
M  V30 42 1 23 41
M  V30 43 1 23 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05431

>  <SMILES>
NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](COC2=CC=C(F)C=C2)O1

>  <SYNONYMS>


$$$$
DB05442
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.2096 2.2096 -2.865 0
M  V30 2 C -1.5474 1.0853 -4.0724 0
M  V30 3 Cl -0.9911 1.9783 -5.5023 0
M  V30 4 C -0.4099 0.2961 -3.4439 0
M  V30 5 O 0.7788 0.3857 -3.7177 0
M  V30 6 O -0.9078 -0.5561 -2.4959 0
M  V30 7 C -0.0029 -1.456 -1.7942 0 CFG=1
M  V30 8 C 0.9995 -2.1612 -2.7459 0
M  V30 9 C 0.5747 -0.795 -0.4866 0 CFG=2
M  V30 10 C -0.9496 -2.5506 -1.2 0
M  V30 11 O 2.2001 -2.2983 -2.5631 0
M  V30 12 O 0.3277 -2.6336 -3.8441 0
M  V30 13 C -0.724 -0.7017 0.353 0 CFG=1
M  V30 14 C 1.1299 0.6378 -0.618 0
M  V30 15 C 1.6364 -1.7208 0.1765 0
M  V30 16 C -1.327 -2.0966 0.2235 0
M  V30 17 C 1.1701 -3.2633 -4.8169 0
M  V30 18 C -0.526 -0.1185 1.7626 0 CFG=1
M  V30 19 C 1.3484 1.3435 0.7386 0 CFG=1
M  V30 20 C 0.3048 -3.6769 -5.991 0
M  V30 21 C 0.0772 1.3242 1.6389 0 CFG=2
M  V30 22 C -1.8625 -0.0974 2.5282 0
M  V30 23 O 2.4605 0.77 1.4082 0
M  V30 24 C 0.2179 2.0338 3.0408 0 CFG=2
M  V30 25 C -1.7424 0.586 3.885 0
M  V30 26 C -1.1584 1.9654 3.7218 0
M  V30 27 C 0.6614 3.482 2.857 0
M  V30 28 C 1.2553 1.3814 3.9815 0
M  V30 29 C -1.8515 3.0482 4.117 0
M  V30 30 C -0.0312 4.5592 3.2497 0
M  V30 31 C -1.3384 4.4183 3.9169 0
M  V30 32 O -1.9757 5.3975 4.2838 0
M  V30 33 H -2.3341 0.3981 -4.397 0
M  V30 34 H -0.4665 -3.5338 -1.1513 0
M  V30 35 H -1.8561 -2.6653 -1.8066 0
M  V30 36 H -1.4216 -0.0174 -0.1563 0
M  V30 37 H 2.0698 0.6136 -1.1824 0
M  V30 38 H 0.4316 1.264 -1.182 0
M  V30 39 H 1.7532 -1.5469 1.2477 0
M  V30 40 H 1.3965 -2.7835 0.0712 0
M  V30 41 H 2.624 -1.5664 -0.2712 0
M  V30 42 H -0.9093 -2.786 0.966 0
M  V30 43 H -2.4137 -2.0848 0.3578 0
M  V30 44 H 1.6444 -4.147 -4.376 0
M  V30 45 H 1.9386 -2.559 -5.1547 0
M  V30 46 H 0.1594 -0.7541 2.3312 0
M  V30 47 H 1.6176 2.3827 0.5197 0
M  V30 48 H 0.9039 -4.1651 -6.7646 0
M  V30 49 H -0.4826 -4.3651 -5.6661 0
M  V30 50 H -0.1945 -2.8053 -6.4272 0
M  V30 51 H -0.6703 1.9102 1.0767 0
M  V30 52 H -2.6253 0.4179 1.9294 0
M  V30 53 H -2.2227 -1.1213 2.6824 0
M  V30 54 H 3.2221 0.7984 0.8015 0
M  V30 55 H -1.113 -0.0098 4.5556 0
M  V30 56 H -2.7344 0.6251 4.3516 0
M  V30 57 H 1.6359 3.6479 2.4023 0
M  V30 58 H 1.1573 0.2928 4.027 0
M  V30 59 H 2.2857 1.6044 3.6839 0
M  V30 60 H 1.1474 1.7561 5.0081 0
M  V30 61 H -2.8268 2.984 4.5857 0
M  V30 62 H 0.3342 5.5696 3.1129 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 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 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 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 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 21 24
M  V30 24 1 22 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 13 16
M  V30 33 1 19 21
M  V30 34 1 25 26
M  V30 35 1 30 31
M  V30 36 1 2 33
M  V30 37 1 10 34
M  V30 38 1 10 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 15 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 18 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 20 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 25 55
M  V30 59 1 25 56
M  V30 60 1 27 57
M  V30 61 1 28 58
M  V30 62 1 28 59
M  V30 63 1 28 60
M  V30 64 1 29 61
M  V30 65 1 30 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 13 18 19 21 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05442

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

>  <SYNONYMS>


$$$$
DB05444
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 O 1.4322 2.3879 -1.3526 0
M  V30 2 N 0.1408 2.4512 -1.8808 0
M  V30 3 C 1.9677 1.099 -1.6646 0
M  V30 4 C -0.6703 1.3323 -1.8028 0
M  V30 5 C 1.1071 0.0277 -0.9916 0 CFG=2
M  V30 6 N -0.2996 0.1514 -1.4222 0
M  V30 7 C -2.1046 1.4781 -2.1947 0
M  V30 8 C 1.2007 0.1212 0.5577 0
M  V30 9 C -2.512 2.4095 -3.1408 0
M  V30 10 C -3.0826 0.664 -1.6196 0
M  V30 11 N 0.3787 -0.8427 1.3227 0
M  V30 12 N -3.8017 2.5939 -3.518 0
M  V30 13 C -4.4149 0.8238 -1.9928 0
M  V30 14 C 0.4231 -0.5743 2.7674 0
M  V30 15 C 0.6814 -2.2515 1.0475 0
M  V30 16 C -4.7221 1.7942 -2.9338 0
M  V30 17 C 1.739 -0.9845 3.4345 0
M  V30 18 C 2.0168 -2.7175 1.6316 0
M  V30 19 C 2.0884 -2.4377 3.1297 0
M  V30 20 H -0.2375 3.3861 -1.9899 0
M  V30 21 H 2.9979 1.0616 -1.2961 0
M  V30 22 H 1.9992 0.9699 -2.7539 0
M  V30 23 H 1.4834 -0.9446 -1.3263 0
M  V30 24 H 2.2565 0.04 0.8421 0
M  V30 25 H 0.8779 1.1285 0.8517 0
M  V30 26 H -1.8039 3.047 -3.6602 0
M  V30 27 H -2.8074 -0.0866 -0.8816 0
M  V30 28 H -5.1924 0.2053 -1.5585 0
M  V30 29 H -0.4009 -1.1208 3.2446 0
M  V30 30 H 0.2208 0.4851 2.9667 0
M  V30 31 H 0.6464 -2.4671 -0.0248 0
M  V30 32 H -0.122 -2.8634 1.4793 0
M  V30 33 H -5.7475 1.9563 -3.2547 0
M  V30 34 H 1.6582 -0.8479 4.519 0
M  V30 35 H 2.553 -0.3325 3.0969 0
M  V30 36 H 2.8484 -2.2178 1.1211 0
M  V30 37 H 2.1392 -3.7922 1.4554 0
M  V30 38 H 3.0893 -2.6715 3.5088 0
M  V30 39 H 1.3855 -3.0963 3.6548 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 2 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 9 12
M  V30 12 2 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 1 15 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 1 13 16
M  V30 21 1 18 19
M  V30 22 1 2 20
M  V30 23 1 3 21
M  V30 24 1 3 22
M  V30 25 1 5 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 13 28
M  V30 31 1 14 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 15 32
M  V30 35 1 16 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 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>
DB05444

>  <SMILES>
C(C1CONC(=N1)C1=CN=CC=C1)N1CCCCC1

>  <SYNONYMS>


$$$$
DB05446
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0296 -4.0442 1.1881 0
M  V30 2 C 2.4893 -3.9135 0.1328 0
M  V30 3 C 1.3082 -2.5897 2.2731 0
M  V30 4 O 2.6046 -5.0925 -0.6381 0
M  V30 5 C 1.3262 -1.2406 1.5401 0 CFG=1
M  V30 6 N 0.1154 -1.0333 0.7391 0
M  V30 7 C 1.4607 -0.0892 2.5612 0
M  V30 8 C 0.0796 -0.1843 -0.3403 0
M  V30 9 O 1.4143 -0.2571 3.7769 0
M  V30 10 N 1.6631 1.1471 1.9895 0
M  V30 11 O 1.0541 0.4808 -0.6799 0
M  V30 12 C -1.2696 -0.135 -1.0243 0
M  V30 13 C 1.6689 2.3668 2.772 0
M  V30 14 C -1.2691 0.8128 -2.2232 0
M  V30 15 C 0.2505 2.8889 2.9468 0
M  V30 16 C -2.6491 0.9457 -2.8737 0 CFG=2
M  V30 17 O -0.7302 2.6051 2.2752 0
M  V30 18 O 0.1567 3.8068 3.932 0
M  V30 19 N -3.1132 -0.3689 -3.3767 0
M  V30 20 C -2.6044 1.957 -4.0263 0
M  V30 21 O -2.8173 1.7187 -5.2059 0
M  V30 22 O -2.3272 3.2119 -3.623 0
M  V30 23 H 2.3959 -3.066 -0.5501 0
M  V30 24 H 3.3945 -3.806 0.7356 0
M  V30 25 H 2.2412 -2.7416 2.8273 0
M  V30 26 H 0.4971 -2.6046 3.0106 0
M  V30 27 H 1.8038 -5.6011 -0.4199 0
M  V30 28 H 2.1989 -1.1828 0.8783 0
M  V30 29 H -0.7332 -1.5127 1.0184 0
M  V30 30 H 1.6195 1.2195 0.9715 0
M  V30 31 H -2.0126 0.1919 -0.2871 0
M  V30 32 H -1.5246 -1.1546 -1.3346 0
M  V30 33 H 2.2609 3.1124 2.2352 0
M  V30 34 H 2.1062 2.1675 3.7547 0
M  V30 35 H -0.9241 1.8028 -1.8969 0
M  V30 36 H -0.5326 0.473 -2.9641 0
M  V30 37 H -3.3864 1.3048 -2.1467 0
M  V30 38 H -0.7919 4.0533 3.9364 0
M  V30 39 H -4.0115 -0.2272 -3.8456 0
M  V30 40 H -2.4886 -0.6551 -4.1356 0
M  V30 41 H -2.3383 3.7388 -4.4496 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 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 10 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 16 20
M  V30 20 2 20 21
M  V30 21 1 20 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 6 29
M  V30 29 1 10 30
M  V30 30 1 12 31
M  V30 31 1 12 32
M  V30 32 1 13 33
M  V30 33 1 13 34
M  V30 34 1 14 35
M  V30 35 1 14 36
M  V30 36 1 16 37
M  V30 37 1 18 38
M  V30 38 1 19 39
M  V30 39 1 19 40
M  V30 40 1 22 41
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>
DB05446

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

>  <SYNONYMS>


$$$$
DB05448
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 S -0.4899 1.8791 1.3887 0
M  V30 2 S -0.8324 -0.1447 1.5369 0
M  V30 3 C -0.7681 2.1111 -0.3007 0
M  V30 4 C 0.7738 -0.878 1.0211 0 CFG=2
M  V30 5 N -0.3976 1.349 -1.3033 0
M  V30 6 N -1.4199 3.2311 -0.7293 0
M  V30 7 C 0.5998 -2.368 0.6776 0
M  V30 8 C 1.7984 -0.7126 2.1438 0
M  V30 9 C -0.8484 1.996 -2.4266 0
M  V30 10 C -1.4861 3.1695 -2.0946 0
M  V30 11 C -0.2501 -2.6181 -0.563 0
M  V30 12 H 1.136 -0.3583 0.1277 0
M  V30 13 H -1.788 3.9555 -0.1299 0
M  V30 14 H 1.5897 -2.8048 0.4931 0
M  V30 15 H 0.1757 -2.9165 1.5284 0
M  V30 16 H 2.7592 -1.1498 1.8492 0
M  V30 17 H 1.9859 0.3411 2.3746 0
M  V30 18 H 1.4775 -1.2149 3.0636 0
M  V30 19 H -0.6882 1.5831 -3.4144 0
M  V30 20 H -1.9633 3.9362 -2.688 0
M  V30 21 H 0.1458 -2.0725 -1.4255 0
M  V30 22 H -1.2913 -2.3185 -0.4125 0
M  V30 23 H -0.2467 -3.685 -0.8086 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 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 2 9 10
M  V30 12 1 4 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 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 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
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>
DB05448

>  <SMILES>
CCC(C)SSC1=NC=CN1

>  <SYNONYMS>
1-Methylpropyl-2-imidazolyl disulfide

$$$$
DB05450
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.6165 -0.5619 3.0533 0
M  V30 2 C -2.5255 -1.4459 2.7797 0 CFG=2
M  V30 3 C -3.6916 -0.1697 4.4234 0
M  V30 4 O -1.2635 -0.8003 3.0361 0
M  V30 5 C -2.47 -1.7544 1.2703 0 CFG=2
M  V30 6 C -2.6406 -2.7198 3.6231 0
M  V30 7 C -3.8902 -1.3796 5.3365 0 CFG=1
M  V30 8 C -1.0654 0.0949 1.9463 0 CFG=2
M  V30 9 C -1.7125 -0.55 0.7019 0 CFG=1
M  V30 10 C -3.8202 -1.9636 0.5953 0
M  V30 11 C -2.7659 -2.3923 5.1091 0
M  V30 12 C -3.9653 -0.9592 6.8002 0
M  V30 13 C 0.4078 0.3501 1.6238 0
M  V30 14 C -0.5262 -0.7759 -0.2813 0 CFG=2
M  V30 15 C 0.3757 0.4234 0.1012 0 CFG=2
M  V30 16 C -0.8982 -0.6153 -1.7625 0
M  V30 17 C 0.1624 -2.1489 -0.0756 0
M  V30 18 C 1.6921 0.4611 -0.6817 0 CFG=1
M  V30 19 C 0.3503 -0.5194 -2.6596 0
M  V30 20 C 1.3605 0.57 -2.206 0 CFG=2
M  V30 21 C 2.5846 1.6212 -0.223 0
M  V30 22 C 2.6637 0.6552 -3.0867 0 CFG=2
M  V30 23 C 3.8463 1.745 -1.0717 0
M  V30 24 C 3.5587 1.8362 -2.5803 0 CFG=2
M  V30 25 C 2.3494 0.8834 -4.5936 0
M  V30 26 C 3.4707 -0.6672 -3.0137 0
M  V30 27 C 2.9692 3.2252 -2.9249 0
M  V30 28 C 1.7491 2.253 -4.9054 0
M  V30 29 C 2.6434 3.3824 -4.408 0 CFG=2
M  V30 30 O 3.8486 3.3865 -5.1701 0
M  V30 31 H -4.5442 0.5115 4.5172 0
M  V30 32 H -2.7953 0.401 4.694 0
M  V30 33 H -1.8953 -2.6742 1.14 0
M  V30 34 H -1.7645 -3.362 3.4761 0
M  V30 35 H -3.5295 -3.2868 3.3211 0
M  V30 36 H -4.8369 -1.8642 5.0628 0
M  V30 37 H -1.5654 1.0433 2.1823 0
M  V30 38 H -2.4082 0.1812 0.2679 0
M  V30 39 H -4.3608 -2.7976 1.0535 0
M  V30 40 H -3.6828 -2.1953 -0.4659 0
M  V30 41 H -4.4538 -1.0731 0.6606 0
M  V30 42 H -2.9612 -3.3113 5.6739 0
M  V30 43 H -1.814 -1.9887 5.4767 0
M  V30 44 H -3.0403 -0.4689 7.1222 0
M  V30 45 H -4.7924 -0.2598 6.9611 0
M  V30 46 H -4.1302 -1.8281 7.4457 0
M  V30 47 H 0.7484 1.2882 2.074 0
M  V30 48 H 1.0574 -0.4475 1.9982 0
M  V30 49 H -0.1606 1.3549 -0.1493 0
M  V30 50 H -1.4966 0.294 -1.9046 0
M  V30 51 H -1.5259 -1.4512 -2.0938 0
M  V30 52 H -0.4722 -2.9602 -0.4503 0
M  V30 53 H 1.1101 -2.2386 -0.6121 0
M  V30 54 H 0.3779 -2.3536 0.9777 0
M  V30 55 H 2.247 -0.4613 -0.4877 0
M  V30 56 H 0.0027 -0.3041 -3.6757 0
M  V30 57 H 0.8365 -1.4986 -2.7022 0
M  V30 58 H 0.8221 1.5197 -2.3302 0
M  V30 59 H 2.8825 1.4709 0.8215 0
M  V30 60 H 2.0233 2.5627 -0.2491 0
M  V30 61 H 4.494 0.8825 -0.8746 0
M  V30 62 H 4.4149 2.6246 -0.7456 0
M  V30 63 H 4.5296 1.7726 -3.0922 0
M  V30 64 H 3.2785 0.7811 -5.1718 0
M  V30 65 H 1.6865 0.1017 -4.9801 0
M  V30 66 H 3.7159 -0.9633 -1.9911 0
M  V30 67 H 4.4203 -0.5734 -3.554 0
M  V30 68 H 2.9252 -1.4968 -3.4751 0
M  V30 69 H 3.6964 3.9935 -2.6328 0
M  V30 70 H 2.0594 3.4168 -2.3462 0
M  V30 71 H 0.7522 2.3386 -4.4594 0
M  V30 72 H 1.6239 2.3353 -5.9918 0
M  V30 73 H 2.1469 4.3437 -4.5811 0
M  V30 74 H 4.3968 4.1221 -4.8481 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 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 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 16 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 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 7 11
M  V30 31 1 8 9
M  V30 32 1 14 15
M  V30 33 1 19 20
M  V30 34 1 23 24
M  V30 35 1 28 29
M  V30 36 1 3 31
M  V30 37 1 3 32
M  V30 38 1 5 33
M  V30 39 1 6 34
M  V30 40 1 6 35
M  V30 41 1 7 36
M  V30 42 1 8 37
M  V30 43 1 9 38
M  V30 44 1 10 39
M  V30 45 1 10 40
M  V30 46 1 10 41
M  V30 47 1 11 42
M  V30 48 1 11 43
M  V30 49 1 12 44
M  V30 50 1 12 45
M  V30 51 1 12 46
M  V30 52 1 13 47
M  V30 53 1 13 48
M  V30 54 1 15 49
M  V30 55 1 16 50
M  V30 56 1 16 51
M  V30 57 1 17 52
M  V30 58 1 17 53
M  V30 59 1 17 54
M  V30 60 1 18 55
M  V30 61 1 19 56
M  V30 62 1 19 57
M  V30 63 1 20 58
M  V30 64 1 21 59
M  V30 65 1 21 60
M  V30 66 1 23 61
M  V30 67 1 23 62
M  V30 68 1 24 63
M  V30 69 1 25 64
M  V30 70 1 25 65
M  V30 71 1 26 66
M  V30 72 1 26 67
M  V30 73 1 26 68
M  V30 74 1 27 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 2 5 7 8 9 14 15 18 20 22 24 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05450

>  <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

>  <SYNONYMS>
(25R)-5beta-Spirostan-3beta-ol; (25R)-Spirostan-3beta-ol; Isosarsapogenin; Smilagenin

$$$$
DB05454
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 F -4.7514 4.348 5.2355 0
M  V30 2 C -4.8696 4.7681 3.9448 0
M  V30 3 F -4.0385 5.8398 3.8236 0
M  V30 4 F -6.1346 5.2618 3.8311 0
M  V30 5 C -4.5592 3.6859 2.942 0
M  V30 6 C -3.5335 2.7582 3.1974 0
M  V30 7 C -5.2605 3.6057 1.7317 0
M  V30 8 C -3.2104 1.7538 2.2717 0
M  V30 9 C -4.9546 2.6096 0.8067 0
M  V30 10 C -2.1453 0.7725 2.5598 0
M  V30 11 C -3.9399 1.689 1.0776 0
M  V30 12 C -0.9536 1.1481 3.0623 0
M  V30 13 C -2.418 -0.6856 2.2727 0
M  V30 14 C 0.1641 0.1844 3.3597 0
M  V30 15 C -1.3753 -1.6106 2.9272 0
M  V30 16 N 0.0177 -1.1545 2.7647 0
M  V30 17 C 0.4402 -1.2001 1.3513 0
M  V30 18 C 1.9709 -1.207 1.195 0
M  V30 19 C 2.3782 -1.3442 -0.2532 0
M  V30 20 C 2.4772 -0.2149 -1.073 0
M  V30 21 C 2.6335 -2.6042 -0.8038 0
M  V30 22 C 2.8341 -0.3452 -2.4188 0
M  V30 23 C 2.9912 -2.7301 -2.1498 0
M  V30 24 C 3.0982 -1.6039 -2.981 0
M  V30 25 C 3.4747 -1.739 -4.3979 0
M  V30 26 C 2.678 -1.187 -5.415 0
M  V30 27 C 4.6421 -2.4238 -4.7746 0
M  V30 28 C 3.0345 -1.3153 -6.7602 0
M  V30 29 C 5.0007 -2.5522 -6.1192 0
M  V30 30 C 4.1962 -1.9979 -7.1113 0
M  V30 31 H -2.9938 2.8167 4.1424 0
M  V30 32 H -6.0519 4.3191 1.5061 0
M  V30 33 H -5.5034 2.5499 -0.1301 0
M  V30 34 H -3.7149 0.9303 0.3318 0
M  V30 35 H -0.7404 2.1918 3.2773 0
M  V30 36 H -3.4101 -0.9647 2.6485 0
M  V30 37 H -2.4191 -0.8521 1.1888 0
M  V30 38 H 1.1146 0.6424 3.0674 0
M  V30 39 H 0.2223 0.0707 4.4499 0
M  V30 40 H -1.4887 -2.6287 2.5343 0
M  V30 41 H -1.5904 -1.6923 4.0017 0
M  V30 42 H 0.0041 -0.3769 0.7709 0
M  V30 43 H 0.064 -2.1273 0.8977 0
M  V30 44 H 2.4183 -0.2905 1.5966 0
M  V30 45 H 2.4036 -2.0328 1.7744 0
M  V30 46 H 2.2805 0.7762 -0.6705 0
M  V30 47 H 2.5536 -3.499 -0.1904 0
M  V30 48 H 2.9173 0.5522 -3.0285 0
M  V30 49 H 3.1753 -3.7241 -2.5524 0
M  V30 50 H 1.7603 -0.6594 -5.1629 0
M  V30 51 H 5.2909 -2.8542 -4.0144 0
M  V30 52 H 2.4024 -0.8838 -7.5318 0
M  V30 53 H 5.91 -3.0828 -6.3889 0
M  V30 54 H 4.4743 -2.0976 -8.157 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 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 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 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 9 11
M  V30 31 1 15 16
M  V30 32 1 23 24
M  V30 33 1 29 30
M  V30 34 1 6 31
M  V30 35 1 7 32
M  V30 36 1 9 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 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 18 44
M  V30 48 1 18 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 26 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05454

>  <SMILES>
FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC=C(C=C2)C2=CC=CC=C2)CC1

>  <SYNONYMS>
1-(2-(Biphenyl-4-yl)ethyl)-4-(3-(trifluoromethyl)phenyl)-1,2,3,6-tetrahydropyridine; Paliroden; Palirodenum

$$$$
DB05458
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 0.2361 -0.1574 -0.7874 0
M  V30 2 C 1.5404 0.2424 -0.8752 0
M  V30 3 C -0.6482 0.6385 0.0069 0
M  V30 4 C 2.4026 -0.57 -1.6239 0
M  V30 5 C 2.0773 1.3867 -0.2862 0
M  V30 6 C -2.0485 -0.0094 -0.0276 0 CFG=1
M  V30 7 N 3.7233 -0.2944 -1.7943 0
M  V30 8 C 1.8944 -1.8165 -2.2901 0
M  V30 9 C 3.4289 1.6819 -0.4534 0
M  V30 10 N -2.0859 -1.3569 0.565 0
M  V30 11 C -3.0644 0.7422 0.8183 0
M  V30 12 C 4.2035 0.8201 -1.2078 0
M  V30 13 C -2.1962 -1.1801 2.0109 0
M  V30 14 C -2.9235 0.1426 2.2106 0
M  V30 15 H -0.2761 0.7003 1.0368 0
M  V30 16 H -0.7175 1.6478 -0.4172 0
M  V30 17 H 1.4756 2.068 0.3045 0
M  V30 18 H -2.3781 -0.0742 -1.0707 0
M  V30 19 H 1.1109 -1.5691 -3.013 0
M  V30 20 H 2.7006 -2.3263 -2.8275 0
M  V30 21 H 1.4948 -2.5106 -1.5441 0
M  V30 22 H 3.8671 2.5664 -0.0046 0
M  V30 23 H -1.235 -1.8673 0.3236 0
M  V30 24 H -4.0779 0.5487 0.4443 0
M  V30 25 H -2.9129 1.8261 0.8201 0
M  V30 26 H 5.2613 1.0082 -1.3662 0
M  V30 27 H -1.2022 -1.1397 2.4707 0
M  V30 28 H -2.7413 -2.0139 2.4633 0
M  V30 29 H -2.3366 0.8048 2.8571 0
M  V30 30 H -3.9056 0.0031 2.6742 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 10 13
M  V30 13 1 11 14
M  V30 14 1 9 12
M  V30 15 1 13 14
M  V30 16 1 3 15
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 9 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 13 27
M  V30 29 1 13 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 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05458

>  <SMILES>
CC1=C(OC[C@@H]2CCCN2)C=CC=N1

>  <SYNONYMS>


$$$$
DB05462
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 -2.1325 -1.0263 -2.6069 0
M  V30 2 C -1.2319 -0.4066 -1.7866 0
M  V30 3 C -1.6252 -2.0089 -3.5106 0
M  V30 4 C -1.7914 0.5046 -0.8902 0
M  V30 5 C 0.1472 -0.6028 -1.7816 0
M  V30 6 C -2.7854 -2.6022 -4.3348 0
M  V30 7 C -0.9873 1.2104 0.0085 0
M  V30 8 C 0.9554 0.1035 -0.8831 0
M  V30 9 N -3.8016 -3.3506 -3.5644 0
M  V30 10 C 0.4005 1.0148 0.0296 0
M  V30 11 C -3.2537 -4.5535 -2.9399 0
M  V30 12 C -4.9295 -3.7026 -4.429 0
M  V30 13 C 1.3099 1.7673 1.008 0 CFG=1
M  V30 14 C 1.0348 3.2829 1.0147 0
M  V30 15 C 1.4358 1.0658 2.4141 0 CFG=2
M  V30 16 C 1.205 3.9969 -0.1892 0
M  V30 17 C 0.6402 4.0064 2.1498 0
M  V30 18 C 2.4074 -0.1193 2.3473 0
M  V30 19 C 0.0831 0.7097 3.084 0
M  V30 20 C 0.9793 5.3731 -0.2566 0
M  V30 21 C 0.4149 5.3855 2.0819 0
M  V30 22 C 3.7673 0.096 2.6301 0
M  V30 23 C 2.0008 -1.4125 1.9862 0
M  V30 24 C 0.2326 0.3468 4.5586 0
M  V30 25 C 0.583 6.0679 0.8806 0
M  V30 26 C 4.6876 -0.9517 2.5656 0
M  V30 27 C 2.9227 -2.4598 1.9216 0
M  V30 28 C 4.2646 -2.2301 2.2128 0
M  V30 29 H -1.0928 -2.7985 -2.9694 0
M  V30 30 H -0.93 -1.5291 -4.2108 0
M  V30 31 H -2.8665 0.6676 -0.892 0
M  V30 32 H 0.6301 -1.2959 -2.4612 0
M  V30 33 H -3.2867 -1.7591 -4.8283 0
M  V30 34 H -2.3669 -3.2404 -5.1235 0
M  V30 35 H -1.4585 1.9183 0.6867 0
M  V30 36 H 2.03 -0.0714 -0.8961 0
M  V30 37 H -2.5039 -4.3019 -2.1839 0
M  V30 38 H -2.7989 -5.2287 -3.6734 0
M  V30 39 H -4.0394 -5.1045 -2.4099 0
M  V30 40 H -4.6283 -4.3587 -5.2536 0
M  V30 41 H -5.3877 -2.8021 -4.8531 0
M  V30 42 H -5.7136 -4.2081 -3.8542 0
M  V30 43 H 2.3234 1.7254 0.5758 0
M  V30 44 H 1.9221 1.7865 3.0874 0
M  V30 45 H 1.5116 3.4739 -1.0938 0
M  V30 46 H 0.4987 3.5262 3.1126 0
M  V30 47 H -0.4182 -0.1176 2.5716 0
M  V30 48 H -0.6018 1.5618 3.0244 0
M  V30 49 H 1.1114 5.8985 -1.1986 0
M  V30 50 H 0.107 5.9272 2.9728 0
M  V30 51 H 4.1216 1.0878 2.9043 0
M  V30 52 H 0.9632 -1.6234 1.7382 0
M  V30 53 H -0.7517 0.1571 4.9987 0
M  V30 54 H 0.699 1.1643 5.1176 0
M  V30 55 H 0.8372 -0.5543 4.6951 0
M  V30 56 H 0.4053 7.1386 0.8315 0
M  V30 57 H 5.7347 -0.7683 2.7911 0
M  V30 58 H 2.5898 -3.4556 1.6413 0
M  V30 59 H 4.98 -3.0463 2.1632 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 2 7 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 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 26 28
M  V30 28 1 8 10
M  V30 29 1 21 25
M  V30 30 1 27 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 11 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 12 42
M  V30 45 1 13 43
M  V30 46 1 15 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 20 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 24 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 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>
DB05462

>  <SMILES>
CCC(C(C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB05465
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3959 5.0771 -4.0442 0
M  V30 2 C -1.0414 4.3723 -3.2724 0
M  V30 3 N -0.6662 3.0607 -3.0138 0
M  V30 4 N -2.1802 4.7771 -2.6129 0
M  V30 5 C 0.4106 2.4787 -3.8257 0
M  V30 6 C -1.1905 2.2106 -1.9347 0
M  V30 7 C -2.7027 6.0842 -2.5662 0
M  V30 8 C 0.3469 0.9437 -3.8641 0
M  V30 9 C -0.1553 1.1937 -1.414 0
M  V30 10 C -1.9269 7.224 -2.77 0
M  V30 11 C -4.056 6.2356 -2.2463 0
M  V30 12 N 0.4147 0.3856 -2.5036 0
M  V30 13 C -2.5053 8.4945 -2.677 0
M  V30 14 C -4.6334 7.5095 -2.1551 0
M  V30 15 C 0.3428 -1.0012 -2.3896 0
M  V30 16 C -3.8607 8.6469 -2.3777 0
M  V30 17 N -0.3932 -1.6464 -3.3135 0
M  V30 18 C 0.992 -1.6978 -1.3471 0
M  V30 19 O -4.2851 9.9433 -2.3148 0
M  V30 20 C -0.5299 -2.9669 -3.1689 0
M  V30 21 C 0.7572 -3.0779 -1.3006 0
M  V30 22 C 1.8662 -1.1176 -0.3917 0
M  V30 23 C -5.6869 10.216 -2.2236 0
M  V30 24 N -0.0049 -3.7132 -2.1936 0
M  V30 25 C 1.3423 -3.8306 -0.2901 0
M  V30 26 C 2.4549 -1.8842 0.6152 0
M  V30 27 C -5.9192 11.5573 -2.9162 0
M  V30 28 C -6.1015 10.3077 -0.758 0
M  V30 29 C 2.1792 -3.2579 0.6735 0
M  V30 30 O 3.296 -1.3903 1.5788 0
M  V30 31 O 2.7807 -3.9518 1.6934 0
M  V30 32 C 3.7166 -0.0385 1.4608 0
M  V30 33 C 2.5347 -5.3541 1.7862 0
M  V30 34 C 3.3039 -5.8886 2.9931 0
M  V30 35 C 3.0593 -7.3892 3.1794 0
M  V30 36 N 3.8992 -7.9862 4.2296 0
M  V30 37 C 3.8653 -9.4578 4.1842 0
M  V30 38 C 3.5958 -7.5135 5.5893 0
M  V30 39 C 2.5523 -10.0644 4.6868 0
M  V30 40 C 2.2715 -8.0385 6.1501 0
M  V30 41 C 2.2093 -9.5612 6.0851 0
M  V30 42 H -2.7868 4.0432 -2.2868 0
M  V30 43 H 0.3635 2.8796 -4.8444 0
M  V30 44 H 1.3579 2.8092 -3.382 0
M  V30 45 H -2.0615 1.6844 -2.3433 0
M  V30 46 H -1.5318 2.8329 -1.101 0
M  V30 47 H 1.1814 0.5627 -4.4644 0
M  V30 48 H -0.5907 0.65 -4.3537 0
M  V30 49 H -0.6346 0.5722 -0.6476 0
M  V30 50 H 0.6616 1.7425 -0.9302 0
M  V30 51 H -0.8667 7.1543 -2.996 0
M  V30 52 H -4.6847 5.3674 -2.0685 0
M  V30 53 H -1.8878 9.3742 -2.8427 0
M  V30 54 H -5.6848 7.572 -1.8981 0
M  V30 55 H -1.1297 -3.4814 -3.9116 0
M  V30 56 H 2.0849 -0.0592 -0.4741 0
M  V30 57 H -6.2845 9.4681 -2.7573 0
M  V30 58 H 1.1263 -4.8942 -0.2847 0
M  V30 59 H -6.9748 11.8445 -2.8842 0
M  V30 60 H -5.6045 11.5033 -3.9641 0
M  V30 61 H -5.3242 12.3508 -2.45 0
M  V30 62 H -7.1608 10.5659 -0.6623 0
M  V30 63 H -5.9308 9.3603 -0.2375 0
M  V30 64 H -5.5081 11.0631 -0.2305 0
M  V30 65 H 4.2325 0.1355 0.5107 0
M  V30 66 H 4.4285 0.162 2.2673 0
M  V30 67 H 2.8723 0.6476 1.5848 0
M  V30 68 H 2.886 -5.8574 0.8775 0
M  V30 69 H 1.4626 -5.5374 1.9277 0
M  V30 70 H 4.3741 -5.6872 2.8572 0
M  V30 71 H 2.9963 -5.3222 3.8796 0
M  V30 72 H 1.993 -7.5674 3.361 0
M  V30 73 H 3.2978 -7.8769 2.225 0
M  V30 74 H 4.6915 -9.8408 4.7977 0
M  V30 75 H 4.0723 -9.813 3.1672 0
M  V30 76 H 3.614 -6.4203 5.6445 0
M  V30 77 H 4.4097 -7.8391 6.2512 0
M  V30 78 H 2.6354 -11.1572 4.7019 0
M  V30 79 H 1.7354 -9.8211 3.9971 0
M  V30 80 H 1.4284 -7.6097 5.5958 0
M  V30 81 H 2.1599 -7.7136 7.1911 0
M  V30 82 H 1.2126 -9.9101 6.3771 0
M  V30 83 H 2.9201 -9.9835 6.8062 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 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 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 2 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 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 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 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 9 12
M  V30 42 1 14 16
M  V30 43 1 21 24
M  V30 44 2 26 29
M  V30 45 1 40 41
M  V30 46 1 4 42
M  V30 47 1 5 43
M  V30 48 1 5 44
M  V30 49 1 6 45
M  V30 50 1 6 46
M  V30 51 1 8 47
M  V30 52 1 8 48
M  V30 53 1 9 49
M  V30 54 1 9 50
M  V30 55 1 10 51
M  V30 56 1 11 52
M  V30 57 1 13 53
M  V30 58 1 14 54
M  V30 59 1 20 55
M  V30 60 1 22 56
M  V30 61 1 23 57
M  V30 62 1 25 58
M  V30 63 1 27 59
M  V30 64 1 27 60
M  V30 65 1 27 61
M  V30 66 1 28 62
M  V30 67 1 28 63
M  V30 68 1 28 64
M  V30 69 1 32 65
M  V30 70 1 32 66
M  V30 71 1 32 67
M  V30 72 1 33 68
M  V30 73 1 33 69
M  V30 74 1 34 70
M  V30 75 1 34 71
M  V30 76 1 35 72
M  V30 77 1 35 73
M  V30 78 1 37 74
M  V30 79 1 37 75
M  V30 80 1 38 76
M  V30 81 1 38 77
M  V30 82 1 39 78
M  V30 83 1 39 79
M  V30 84 1 40 80
M  V30 85 1 40 81
M  V30 86 1 41 82
M  V30 87 1 41 83
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05465

>  <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1

>  <SYNONYMS>
Tandutinib

$$$$
DB05470
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 -2.3414 -1.372 1.5335 0
M  V30 2 C -2.287 -1.9192 0.309 0
M  V30 3 C -1.0653 -1.9872 -0.3767 0
M  V30 4 C -3.4644 -2.4052 -0.2502 0
M  V30 5 C 0.1604 -1.4633 0.2256 0
M  V30 6 C -1.0545 -2.5486 -1.6655 0
M  V30 7 C -3.4244 -2.963 -1.5193 0
M  V30 8 N 0.3722 -0.1459 -0.0543 0
M  V30 9 C 1.0631 -2.2203 0.9729 0
M  V30 10 C -2.2333 -3.0379 -2.234 0
M  V30 11 F -4.5522 -3.4305 -2.0704 0
M  V30 12 C 1.4823 0.4683 0.4287 0
M  V30 13 C 0.8466 -3.663 1.2389 0
M  V30 14 C 2.1907 -1.5747 1.487 0
M  V30 15 N 1.6579 1.8553 0.1509 0
M  V30 16 C 2.3973 -0.2214 1.2183 0
M  V30 17 O -0.2615 -4.1436 1.425 0
M  V30 18 N 1.9604 -4.4581 1.2562 0
M  V30 19 C 0.4426 2.5758 0.0202 0
M  V30 20 C 2.905 2.4106 -0.0758 0
M  V30 21 C -0.3309 2.8715 1.1457 0
M  V30 22 C -0.0177 2.9866 -1.2335 0
M  V30 23 O 3.9686 1.7937 -0.1169 0
M  V30 24 N 2.9569 3.762 -0.2446 0
M  V30 25 F 0.0895 2.514 2.3686 0
M  V30 26 C -1.5372 3.56 1.027 0
M  V30 27 F 0.7016 2.7339 -2.3367 0
M  V30 28 C -1.2222 3.6764 -1.3644 0
M  V30 29 C -1.986 3.9625 -0.2316 0
M  V30 30 H -4.3961 -2.349 0.299 0
M  V30 31 H -0.1268 -2.6004 -2.2312 0
M  V30 32 H -2.2297 -3.4744 -3.2278 0
M  V30 33 H 2.9014 -2.0998 2.1187 0
M  V30 34 H 3.2641 0.2764 1.6422 0
M  V30 35 H 2.8934 -4.1374 1.0408 0
M  V30 36 H 1.8207 -5.4445 1.4364 0
M  V30 37 H 3.866 4.1678 -0.418 0
M  V30 38 H 2.1546 4.3692 -0.2118 0
M  V30 39 H -2.1212 3.7723 1.918 0
M  V30 40 H -1.5603 3.979 -2.3513 0
M  V30 41 H -2.9305 4.4928 -0.3298 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 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 15 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 21 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 2 26 29
M  V30 29 1 7 10
M  V30 30 1 14 16
M  V30 31 1 28 29
M  V30 32 1 4 30
M  V30 33 1 6 31
M  V30 34 1 10 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 24 37
M  V30 40 1 24 38
M  V30 41 1 26 39
M  V30 42 1 28 40
M  V30 43 1 29 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05470

>  <SMILES>
NC(=O)N(C1=CC=C(C(N)=O)C(=N1)C1=CC=C(F)C=C1F)C1=C(F)C=CC=C1F

>  <SYNONYMS>


$$$$
DB05475
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 0.3945 4.1093 -0.8681 0
M  V30 2 C -0.5263 3.5152 -0.3262 0
M  V30 3 O -1.7471 4.0858 -0.2458 0
M  V30 4 C -0.4524 2.1637 0.3784 0 CFG=1
M  V30 5 N 0.5107 1.3147 -0.3245 0
M  V30 6 C -0.0591 2.4162 1.8383 0
M  V30 7 C 0.1687 0.6456 -1.4757 0
M  V30 8 C -0.0222 1.17 2.67 0
M  V30 9 O -0.9414 0.7234 -1.9896 0
M  V30 10 C 1.309 -0.175 -2.0426 0
M  V30 11 C -1.1492 0.4393 3.1682 0
M  V30 12 C 1.1095 0.5109 3.1106 0
M  V30 13 C 0.886 -0.9673 -3.2794 0
M  V30 14 C -0.6565 -0.6477 3.8902 0
M  V30 15 C -2.5468 0.6019 3.07 0
M  V30 16 N 0.7156 -0.5803 3.8375 0
M  V30 17 C 2.0457 -1.7394 -3.9147 0 CFG=1
M  V30 18 C -1.4894 -1.5817 4.5182 0
M  V30 19 C -3.3942 -0.3231 3.6911 0
M  V30 20 N 2.6038 -2.7238 -2.9564 0
M  V30 21 C 1.5769 -2.4598 -5.1855 0
M  V30 22 C -2.8704 -1.3984 4.4042 0
M  V30 23 O 1.5588 -3.6686 -5.3662 0
M  V30 24 O 1.1938 -1.6172 -6.1639 0
M  V30 25 H -1.6572 4.9112 -0.767 0
M  V30 26 H -1.4353 1.6823 0.3071 0
M  V30 27 H 1.4605 1.2659 0.0201 0
M  V30 28 H -0.7628 3.1237 2.2972 0
M  V30 29 H 0.9242 2.9048 1.8795 0
M  V30 30 H 1.6626 -0.8485 -1.2535 0
M  V30 31 H 2.1265 0.5101 -2.2962 0
M  V30 32 H 2.1608 0.7247 2.9713 0
M  V30 33 H 0.4606 -0.2764 -4.0192 0
M  V30 34 H 0.0716 -1.6565 -3.017 0
M  V30 35 H -2.9702 1.4345 2.516 0
M  V30 36 H 1.3371 -1.2438 4.2787 0
M  V30 37 H 2.8544 -1.057 -4.2007 0
M  V30 38 H -1.0847 -2.421 5.0741 0
M  V30 39 H -4.4716 -0.1996 3.6129 0
M  V30 40 H 3.3184 -3.2677 -3.4464 0
M  V30 41 H 1.8738 -3.4124 -2.7534 0
M  V30 42 H -3.5451 -2.1072 4.8788 0
M  V30 43 H 0.9232 -2.2063 -6.8992 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 1 8 11
M  V30 11 2 8 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 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 21 24
M  V30 24 1 14 16
M  V30 25 1 19 22
M  V30 26 1 3 25
M  V30 27 1 4 26
M  V30 28 1 5 27
M  V30 29 1 6 28
M  V30 30 1 6 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 22 42
M  V30 44 1 24 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05475

>  <SMILES>
N[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

>  <SYNONYMS>


$$$$
DB05482
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 3.6354 1.2107 0
M  V30 2 C 0.44 2.7067 0.5417 0
M  V30 3 N 0.095 1.3938 0.7299 0
M  V30 4 C 1.41 2.9494 -0.5756 0
M  V30 5 C 0.5826 0.3494 -0.0285 0
M  V30 6 C -0.8276 0.9153 1.7624 0
M  V30 7 C 1.8744 1.9249 -1.3137 0
M  V30 8 C 1.7874 4.3675 -0.8101 0
M  V30 9 C -0.0065 -0.8877 0.4692 0
M  V30 10 C 1.446 0.5614 -1.025 0
M  V30 11 C -0.8453 -0.5679 1.5303 0
M  V30 12 C 2.8155 2.1747 -2.4585 0 CFG=2
M  V30 13 O 2.8515 4.5685 -1.7633 0
M  V30 14 N 0.2127 -2.111 -0.0209 0
M  V30 15 C -1.5358 -1.5835 2.177 0
M  V30 16 O 3.8773 1.2025 -2.3767 0
M  V30 17 C 3.4918 3.5611 -2.39 0
M  V30 18 C 2.1578 2.0 -3.845 0
M  V30 19 C -0.4517 -3.1056 0.5873 0
M  V30 20 C -1.3434 -2.9084 1.688 0
M  V30 21 C -2.4619 -1.2499 3.3217 0
M  V30 22 O 4.5737 3.756 -2.9479 0
M  V30 23 C 0.9515 2.892 -4.11 0
M  V30 24 C -0.2509 -4.3908 0.1032 0
M  V30 25 C -1.9893 -4.042 2.2311 0
M  V30 26 C -3.9009 -1.0724 2.8597 0
M  V30 27 C -0.8946 -5.5001 0.6542 0
M  V30 28 C -1.7618 -5.3135 1.716 0
M  V30 29 O -2.4198 -6.3587 2.2911 0
M  V30 30 H -1.808 1.3756 1.606 0
M  V30 31 H -0.4283 1.1812 2.746 0
M  V30 32 H 0.9227 4.9338 -1.1724 0
M  V30 33 H 2.1247 4.8313 0.123 0
M  V30 34 H 1.8384 -0.2645 -1.6117 0
M  V30 35 H 4.6178 1.5639 -2.9047 0
M  V30 36 H 1.8609 0.952 -3.984 0
M  V30 37 H 2.9063 2.188 -4.6266 0
M  V30 38 H -2.1287 -0.3294 3.8163 0
M  V30 39 H -2.4027 -2.0196 4.0991 0
M  V30 40 H 0.5763 2.7172 -5.1238 0
M  V30 41 H 0.1329 2.6805 -3.4157 0
M  V30 42 H 1.211 3.9517 -4.0312 0
M  V30 43 H 0.4303 -4.5335 -0.7331 0
M  V30 44 H -2.6823 -3.9519 3.0626 0
M  V30 45 H -4.5421 -0.8212 3.7106 0
M  V30 46 H -4.2922 -1.9856 2.4 0
M  V30 47 H -3.9839 -0.2656 2.1237 0
M  V30 48 H -0.7047 -6.4848 0.2399 0
M  V30 49 H -2.1636 -7.179 1.8376 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 1 15 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 7 10
M  V30 30 1 9 11
M  V30 31 1 13 17
M  V30 32 1 19 20
M  V30 33 2 27 28
M  V30 34 1 6 30
M  V30 35 1 6 31
M  V30 36 1 8 32
M  V30 37 1 8 33
M  V30 38 1 10 34
M  V30 39 1 16 35
M  V30 40 1 18 36
M  V30 41 1 18 37
M  V30 42 1 21 38
M  V30 43 1 21 39
M  V30 44 1 23 40
M  V30 45 1 23 41
M  V30 46 1 23 42
M  V30 47 1 24 43
M  V30 48 1 25 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 29 49
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>
DB05482

>  <SMILES>
CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

>  <SYNONYMS>


$$$$
DB05490
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 1.9531 3.1434 0.0848 0
M  V30 2 C 0.7718 2.4706 -0.979 0
M  V30 3 C -0.5937 2.488 -0.6724 0
M  V30 4 C 1.2171 1.8958 -2.1719 0
M  V30 5 O -1.0497 3.0391 0.5022 0
M  V30 6 C -1.512 1.9937 -1.6052 0
M  V30 7 C 0.3 1.3433 -3.0669 0
M  V30 8 C -0.9433 2.276 1.6419 0
M  V30 9 Cl -3.2111 2.0429 -1.3042 0
M  V30 10 C -1.0662 1.4203 -2.7984 0
M  V30 11 N 0.798 0.7091 -4.2414 0
M  V30 12 C -0.9439 2.9569 2.8493 0
M  V30 13 C -0.8636 0.8867 1.6877 0
M  V30 14 S 0.38 -0.8958 -4.5801 0
M  V30 15 N -0.848 2.3629 4.0629 0
M  V30 16 C -0.7605 0.2349 2.9264 0
M  V30 17 O -1.0509 -0.9506 -4.7958 0
M  V30 18 O 1.2969 -1.3789 -5.5872 0
M  V30 19 C 0.7275 -1.7555 -3.0638 0
M  V30 20 C -0.7537 1.0227 4.0985 0
M  V30 21 C -0.6661 -1.1651 3.0159 0
M  V30 22 C 2.018 -1.8125 -2.5293 0
M  V30 23 C -0.3387 -2.3815 -2.3969 0
M  V30 24 C -0.6475 0.3767 5.3229 0
M  V30 25 C -0.5585 -1.7869 4.2581 0
M  V30 26 Cl 3.3929 -1.0572 -3.2508 0
M  V30 27 C 2.2343 -2.4876 -1.3216 0
M  V30 28 C -0.1145 -3.0529 -1.1942 0
M  V30 29 C -0.549 -1.0148 5.4141 0
M  V30 30 C 1.1707 -3.1017 -0.6615 0
M  V30 31 Cl 1.4455 -3.92 0.8256 0
M  V30 32 H 2.2824 1.8739 -2.3891 0
M  V30 33 H -1.7937 1.0441 -3.5144 0
M  V30 34 H 1.7531 0.9135 -4.5418 0
M  V30 35 H -1.0171 4.0409 2.8767 0
M  V30 36 H -0.8888 0.2939 0.7798 0
M  V30 37 H -0.6743 -1.7792 2.1191 0
M  V30 38 H -1.3483 -2.3547 -2.8058 0
M  V30 39 H -0.6412 0.9745 6.2315 0
M  V30 40 H -0.4817 -2.8695 4.3229 0
M  V30 41 H 3.2331 -2.5347 -0.8922 0
M  V30 42 H -0.9439 -3.5383 -0.6837 0
M  V30 43 H -0.466 -1.4886 6.3889 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 8 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 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 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 1 24 29
M  V30 29 2 27 30
M  V30 30 1 30 31
M  V30 31 1 7 10
M  V30 32 1 16 20
M  V30 33 2 25 29
M  V30 34 1 28 30
M  V30 35 1 4 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 21 37
M  V30 41 1 23 38
M  V30 42 1 24 39
M  V30 43 1 25 40
M  V30 44 1 27 41
M  V30 45 1 28 42
M  V30 46 1 29 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05490

>  <SMILES>
ClC1=CC=C(C(Cl)=C1)S(=O)(=O)NC1=CC(Cl)=C(OC2=CN=C3C=CC=CC3=C2)C(Cl)=C1

>  <SYNONYMS>


$$$$
DB05492
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 2.4191 0.7798 -0.9359 0
M  V30 2 N 1.6536 1.7075 -1.2437 0 CHG=1
M  V30 3 O 1.9497 2.623 -2.0276 0 CHG=-1
M  V30 4 C 0.3164 1.7405 -0.6368 0
M  V30 5 C -0.3254 0.552 -0.2173 0
M  V30 6 C -0.2944 3.0058 -0.5075 0
M  V30 7 N 0.2497 -0.7028 -0.3522 0
M  V30 8 C -1.6181 0.7031 0.3121 0
M  V30 9 C -1.5694 3.1205 0.0495 0
M  V30 10 C -0.3841 -1.958 0.0095 0
M  V30 11 C -2.2309 1.9578 0.4438 0
M  V30 12 C -2.2399 4.4576 0.1585 0
M  V30 13 C 0.5477 -3.1439 -0.2464 0
M  V30 14 C 1.7118 -3.1903 0.7432 0
M  V30 15 N 2.5344 -4.3719 0.5008 0
M  V30 16 H 0.223 3.9041 -0.8422 0
M  V30 17 H 1.2285 -0.7356 -0.6476 0
M  V30 18 H -2.1874 -0.1634 0.6387 0
M  V30 19 H -1.2875 -2.0933 -0.5969 0
M  V30 20 H -0.6817 -1.9488 1.0648 0
M  V30 21 H -3.2361 2.012 0.8586 0
M  V30 22 H -2.9374 4.4776 1.0027 0
M  V30 23 H -1.5037 5.2506 0.3274 0
M  V30 24 H -2.7914 4.6759 -0.761 0
M  V30 25 H 0.9293 -3.1052 -1.2748 0
M  V30 26 H -0.0392 -4.0669 -0.1558 0
M  V30 27 H 1.3374 -3.2168 1.7725 0
M  V30 28 H 2.339 -2.2989 0.6404 0
M  V30 29 H 3.3104 -4.3842 1.1621 0
M  V30 30 H 1.9929 -5.2164 0.6797 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 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 9 11
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 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 29 1 15 29
M  V30 30 1 15 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05492

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

>  <SYNONYMS>


$$$$
DB05498
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 S 1.682 -2.187 2.6921 0
M  V30 2 O 1.9011 -1.3156 3.8328 0
M  V30 3 O 2.515 -3.3647 2.5117 0
M  V30 4 C 1.9882 -1.1795 1.2581 0
M  V30 5 C 0.0151 -2.7685 2.7583 0
M  V30 6 C 1.052 -0.7286 0.3146 0
M  V30 7 C 3.3585 -0.8776 1.089 0
M  V30 8 C -0.9804 -1.6722 2.6899 0
M  V30 9 C -0.4024 -1.0536 0.3258 0
M  V30 10 C 1.5321 0.03 -0.7879 0
M  V30 11 C 3.8109 -0.1563 -0.0099 0
M  V30 12 C -1.1412 -0.9122 1.5545 0
M  V30 13 C -1.8893 -1.2722 3.7181 0
M  V30 14 O -0.9122 -1.4771 -0.7094 0
M  V30 15 N 0.6913 0.5691 -1.7791 0
M  V30 16 C 2.898 0.29 -0.953 0
M  V30 17 S -2.426 0.1945 1.6814 0
M  V30 18 C -2.7234 -0.256 3.3044 0
M  V30 19 C -0.2953 1.5067 -1.5047 0
M  V30 20 O -0.4634 1.9918 -0.3912 0
M  V30 21 C -1.1375 1.8534 -2.7343 0 CFG=2
M  V30 22 O -0.2237 2.0296 -3.8516 0
M  V30 23 C -1.9509 3.1162 -2.4373 0
M  V30 24 C -2.0588 0.6858 -3.0819 0
M  V30 25 F -1.134 4.1655 -2.1756 0
M  V30 26 F -2.819 2.9776 -1.4169 0
M  V30 27 F -2.6795 3.4717 -3.5281 0
M  V30 28 H -0.1239 -3.4773 1.9347 0
M  V30 29 H -0.0847 -3.3292 3.694 0
M  V30 30 H 4.0899 -1.2245 1.8214 0
M  V30 31 H 4.8708 0.0588 -0.1245 0
M  V30 32 H -1.9412 -1.7093 4.7091 0
M  V30 33 H 0.8888 0.3687 -2.7565 0
M  V30 34 H 3.2541 0.8683 -1.8027 0
M  V30 35 H -3.5048 0.2342 3.8695 0
M  V30 36 H 0.1422 2.9336 -3.7771 0
M  V30 37 H -2.7276 0.4389 -2.2506 0
M  V30 38 H -1.4865 -0.2138 -3.3343 0
M  V30 39 H -2.6676 0.9199 -3.9622 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 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 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 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 9 12
M  V30 28 1 11 16
M  V30 29 1 17 18
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 7 30
M  V30 33 1 11 31
M  V30 34 1 13 32
M  V30 35 1 15 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 22 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05498

>  <SMILES>
C[C@](O)(C(=O)NC1=CC=CC2=C1C(=O)C1=C(CS2(=O)=O)C=CS1)C(F)(F)F

>  <SYNONYMS>


$$$$
DB05501
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 N 0.7136 1.9038 -0.2378 0
M  V30 2 C -0.5397 2.1574 0.2479 0
M  V30 3 C 1.6159 2.9088 -0.206 0
M  V30 4 C -0.9033 3.4161 0.7457 0
M  V30 5 C -1.5752 1.0157 0.1637 0 CFG=1
M  V30 6 C 1.3461 4.1694 0.2889 0
M  V30 7 C 0.0698 4.4222 0.7743 0
M  V30 8 C -2.2723 3.7018 1.2998 0
M  V30 9 N -0.9773 -0.3165 0.391 0
M  V30 10 C -2.8211 1.2761 1.0358 0
M  V30 11 C -3.3243 2.7009 0.8371 0
M  V30 12 C -0.43 -0.5077 1.7445 0
M  V30 13 C -1.7818 -1.4685 -0.0307 0
M  V30 14 C 0.9169 -1.1509 1.6635 0
M  V30 15 C -2.073 -1.5339 -1.5369 0
M  V30 16 N 1.4006 -2.1413 2.3867 0
M  V30 17 N 1.8416 -0.7063 0.7484 0
M  V30 18 C -0.796 -1.5553 -2.3861 0
M  V30 19 C 2.6755 -2.3441 1.9115 0
M  V30 20 C 2.9766 -1.4572 0.8824 0
M  V30 21 C -1.0784 -1.6208 -3.8873 0
M  V30 22 C 3.6433 -3.2765 2.3134 0
M  V30 23 C 4.2021 -1.4423 0.2141 0
M  V30 24 N -1.7636 -2.8528 -4.2622 0
M  V30 25 C 4.8833 -3.2834 1.6611 0
M  V30 26 C 5.1544 -2.3807 0.6293 0
M  V30 27 H 2.5978 2.6647 -0.6012 0
M  V30 28 H -1.8992 1.0702 -0.8834 0
M  V30 29 H 2.1109 4.9378 0.2971 0
M  V30 30 H -0.1658 5.4064 1.1729 0
M  V30 31 H -2.5925 4.7083 1.0047 0
M  V30 32 H -2.2083 3.6837 2.3952 0
M  V30 33 H -3.6233 0.5784 0.7701 0
M  V30 34 H -2.6018 1.1225 2.0998 0
M  V30 35 H -3.5613 2.8649 -0.2217 0
M  V30 36 H -4.2513 2.855 1.401 0
M  V30 37 H -1.1042 -1.1032 2.3726 0
M  V30 38 H -0.2901 0.4432 2.2737 0
M  V30 39 H -2.7289 -1.5052 0.5208 0
M  V30 40 H -1.2488 -2.3943 0.2252 0
M  V30 41 H -2.7151 -0.7004 -1.8433 0
M  V30 42 H -2.652 -2.4468 -1.7231 0
M  V30 43 H 1.6561 0.0439 0.0905 0
M  V30 44 H -0.2075 -0.6503 -2.1943 0
M  V30 45 H -0.17 -2.4062 -2.0889 0
M  V30 46 H -0.1308 -1.56 -4.4339 0
M  V30 47 H -1.6876 -0.7629 -4.1916 0
M  V30 48 H 3.424 -3.974 3.1136 0
M  V30 49 H 4.4087 -0.7423 -0.5873 0
M  V30 50 H -1.8458 -2.8968 -5.277 0
M  V30 51 H -1.195 -3.6534 -3.9873 0
M  V30 52 H 5.6411 -4.0021 1.9633 0
M  V30 53 H 6.1246 -2.4079 0.1377 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 1 5 9
M  V30 9 1 5 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 2 14 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 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 6 7
M  V30 27 1 10 11
M  V30 28 2 19 20
M  V30 29 1 25 26
M  V30 30 1 3 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 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 12 38
M  V30 42 1 13 39
M  V30 43 1 13 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 21 46
M  V30 50 1 21 47
M  V30 51 1 22 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 26 53
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>
DB05501

>  <SMILES>
NCCCCN(CC1=NC2=CC=CC=C2N1)[C@H]1CCCC2=C1N=CC=C2

>  <SYNONYMS>


$$$$
DB05511
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 I 1.2974 1.622 -7.8854 0
M  V30 2 C 0.9914 2.6133 -6.083 0
M  V30 3 C -0.2056 2.4324 -5.3878 0
M  V30 4 C 1.9846 3.451 -5.5771 0
M  V30 5 C -0.4227 3.1003 -4.1723 0
M  V30 6 C 1.7814 4.1081 -4.3639 0
M  V30 7 C 0.5867 3.931 -3.664 0
M  V30 8 C -1.7053 2.8977 -3.401 0
M  V30 9 N -1.5886 1.7574 -2.5313 0
M  V30 10 C -1.1923 1.867 -1.216 0
M  V30 11 N -1.0674 3.08 -0.6143 0
M  V30 12 C -0.9073 0.7233 -0.4432 0
M  V30 13 C -0.6802 3.1279 0.6789 0
M  V30 14 N -0.9347 -0.6266 -0.7409 0
M  V30 15 C -0.5171 0.9292 0.8701 0
M  V30 16 N -0.3769 2.1054 1.5017 0
M  V30 17 C -0.569 -1.2223 0.3744 0
M  V30 18 N -0.3074 -0.3243 1.3757 0
M  V30 19 C 0.1086 -0.6292 2.7286 0 CFG=2
M  V30 20 O 1.1509 -1.6333 2.677 0
M  V30 21 C -1.0157 -1.1896 3.6035 0 CFG=2
M  V30 22 C 0.871 -2.6119 3.6996 0 CFG=1
M  V30 23 O -1.772 -0.1897 4.2792 0
M  V30 24 C -0.2327 -2.0451 4.5848 0 CFG=1
M  V30 25 C 0.4619 -3.936 3.0451 0
M  V30 26 O 0.316 -1.1743 5.5941 0
M  V30 27 O -0.458 -4.6318 3.4601 0
M  V30 28 N 1.2497 -4.2752 1.9665 0
M  V30 29 C 1.0363 -5.484 1.2136 0
M  V30 30 H -0.9744 1.7715 -5.7808 0
M  V30 31 H 2.9203 3.5962 -6.1099 0
M  V30 32 H 2.5557 4.7541 -3.9581 0
M  V30 33 H 0.4443 4.4355 -2.7097 0
M  V30 34 H -2.5194 2.7138 -4.1131 0
M  V30 35 H -1.9909 3.8146 -2.8704 0
M  V30 36 H -1.5909 0.8228 -2.9201 0
M  V30 37 H -0.6025 4.122 1.11 0
M  V30 38 H -0.4795 -2.2925 0.5088 0
M  V30 39 H 0.5459 0.2769 3.1638 0
M  V30 40 H -1.7045 -1.8118 3.0206 0
M  V30 41 H 1.796 -2.7845 4.2606 0
M  V30 42 H -1.2244 0.0927 5.0412 0
M  V30 43 H -0.8605 -2.7805 5.0958 0
M  V30 44 H 0.6967 -1.7421 6.2903 0
M  V30 45 H 1.9346 -3.5986 1.6416 0
M  V30 46 H 0.1936 -5.3275 0.5351 0
M  V30 47 H 0.812 -6.3146 1.888 0
M  V30 48 H 1.9395 -5.7012 0.6392 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 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 2 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 20 22
M  V30 22 1 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 28 29
M  V30 29 1 6 7
M  V30 30 1 15 16
M  V30 31 1 17 18
M  V30 32 1 22 24
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 7 33
M  V30 37 1 8 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 13 37
M  V30 41 1 17 38
M  V30 42 1 19 39
M  V30 43 1 21 40
M  V30 44 1 22 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 26 44
M  V30 48 1 28 45
M  V30 49 1 29 46
M  V30 50 1 29 47
M  V30 51 1 29 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 19 21 22 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05511

>  <SMILES>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC(I)=CC=C3)N=CN=C12

>  <SYNONYMS>


$$$$
DB05513
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.7987 1.6422 0.3126 0
M  V30 2 C 1.3652 0.4657 -0.4448 0
M  V30 3 C 2.5394 2.467 -0.6456 0
M  V30 4 C 2.5933 1.3322 1.5034 0
M  V30 5 C 0.8456 1.087 -1.755 0
M  V30 6 C 1.8743 2.2106 -1.9984 0
M  V30 7 C 1.7784 0.613 2.5877 0
M  V30 8 C -0.5693 1.6945 -1.5882 0
M  V30 9 C 0.8374 0.0727 -2.9098 0
M  V30 10 C 2.6261 0.4106 3.8537 0
M  V30 11 C -1.6763 0.6405 -1.4647 0
M  V30 12 C -0.2471 -0.9923 -2.7444 0
M  V30 13 N 1.8597 -0.2457 4.9343 0
M  V30 14 C -1.6821 -0.4122 -2.6084 0
M  V30 15 C 2.452 0.0522 6.2529 0
M  V30 16 C 1.7896 -1.7031 4.7115 0
M  V30 17 C -2.1495 0.278 -3.9297 0
M  V30 18 C -2.6221 -1.5959 -2.2149 0
M  V30 19 C 2.083 1.4501 6.7423 0
M  V30 20 C 0.6173 -2.3384 5.454 0
M  V30 21 C -2.2754 -0.6352 -5.1555 0
M  V30 22 C -4.1062 -1.2474 -2.0517 0
M  V30 23 C -2.7489 0.1446 -6.3748 0
M  V30 24 C -4.9164 -2.4709 -1.6459 0
M  V30 25 H 2.2096 -0.209 -0.6389 0
M  V30 26 H 0.5918 -0.0974 0.0841 0
M  V30 27 H 3.5965 2.178 -0.705 0
M  V30 28 H 2.4902 3.5261 -0.3721 0
M  V30 29 H 2.9665 2.2738 1.9268 0
M  V30 30 H 3.4721 0.7292 1.2405 0
M  V30 31 H 2.6381 1.9028 -2.7229 0
M  V30 32 H 1.4061 3.122 -2.3867 0
M  V30 33 H 1.4282 -0.3509 2.2062 0
M  V30 34 H 0.8893 1.2074 2.8353 0
M  V30 35 H -0.6117 2.3498 -0.7091 0
M  V30 36 H -0.7921 2.3409 -2.4464 0
M  V30 37 H 1.8125 -0.4263 -2.9799 0
M  V30 38 H 0.7011 0.595 -3.8644 0
M  V30 39 H 3.5365 -0.1582 3.6232 0
M  V30 40 H 2.9605 1.4046 4.1715 0
M  V30 41 H -2.6399 1.1634 -1.4258 0
M  V30 42 H -1.5728 0.1322 -0.4979 0
M  V30 43 H -0.0104 -1.5884 -1.8527 0
M  V30 44 H -0.1908 -1.6936 -3.5844 0
M  V30 45 H 2.0778 -0.6438 7.0114 0
M  V30 46 H 3.5425 -0.0688 6.2335 0
M  V30 47 H 1.6356 -1.9265 3.6502 0
M  V30 48 H 2.7299 -2.1925 4.9954 0
M  V30 49 H -3.1179 0.7656 -3.7575 0
M  V30 50 H -1.4646 1.0931 -4.1896 0
M  V30 51 H -2.2673 -2.0281 -1.2687 0
M  V30 52 H -2.5264 -2.4002 -2.9555 0
M  V30 53 H 2.4562 1.597 7.7616 0
M  V30 54 H 0.996 1.5839 6.7628 0
M  V30 55 H 2.5146 2.2384 6.1195 0
M  V30 56 H 0.5394 -3.3979 5.1875 0
M  V30 57 H -0.3273 -1.8556 5.1813 0
M  V30 58 H 0.7315 -2.282 6.5401 0
M  V30 59 H -1.311 -1.0948 -5.3927 0
M  V30 60 H -2.9884 -1.4433 -4.9652 0
M  V30 61 H -4.2369 -0.4744 -1.2875 0
M  V30 62 H -4.5166 -0.8571 -2.9883 0
M  V30 63 H -2.8327 -0.5201 -7.2402 0
M  V30 64 H -3.7308 0.5944 -6.1957 0
M  V30 65 H -2.0446 0.9438 -6.6274 0
M  V30 66 H -5.9725 -2.2057 -1.5341 0
M  V30 67 H -4.8423 -3.2588 -2.4022 0
M  V30 68 H -4.5652 -2.8754 -0.6911 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 5 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 11 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 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 5 6
M  V30 25 1 12 14
M  V30 26 1 2 25
M  V30 27 1 2 26
M  V30 28 1 3 27
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 4 30
M  V30 32 1 6 31
M  V30 33 1 6 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 10 39
M  V30 41 1 10 40
M  V30 42 1 11 41
M  V30 43 1 11 42
M  V30 44 1 12 43
M  V30 45 1 12 44
M  V30 46 1 15 45
M  V30 47 1 15 46
M  V30 48 1 16 47
M  V30 49 1 16 48
M  V30 50 1 17 49
M  V30 51 1 17 50
M  V30 52 1 18 51
M  V30 53 1 18 52
M  V30 54 1 19 53
M  V30 55 1 19 54
M  V30 56 1 19 55
M  V30 57 1 20 56
M  V30 58 1 20 57
M  V30 59 1 20 58
M  V30 60 1 21 59
M  V30 61 1 21 60
M  V30 62 1 22 61
M  V30 63 1 22 62
M  V30 64 1 23 63
M  V30 65 1 23 64
M  V30 66 1 23 65
M  V30 67 1 24 66
M  V30 68 1 24 67
M  V30 69 1 24 68
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05513

>  <SMILES>
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

>  <SYNONYMS>
Atiprimod; Azaspirane; N,N-Diethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamine

$$$$
DB05514
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.1786 -0.7145 -2.4627 0
M  V30 2 C 3.1702 0.637 -2.3198 0
M  V30 3 F 4.4503 1.0108 -2.021 0
M  V30 4 C 2.253 1.0311 -1.1096 0 CFG=1
M  V30 5 C 2.7793 1.2939 -3.6482 0
M  V30 6 O 2.7402 0.3797 0.0834 0
M  V30 7 O 2.3084 2.4467 -0.8907 0
M  V30 8 C 0.781 0.6419 -1.3884 0
M  V30 9 C 3.8273 1.147 -4.779 0 CFG=2
M  V30 10 C 1.9172 0.6208 1.2127 0 CFG=1
M  V30 11 C -0.1203 0.7499 -0.1491 0
M  V30 12 C 3.3572 1.9674 -6.0006 0
M  V30 13 C 4.0791 -0.3164 -5.1508 0
M  V30 14 C 0.5408 -0.0058 0.9948 0 CFG=2
M  V30 15 C 2.4211 -0.0467 2.478 0
M  V30 16 C 4.3954 2.0758 -7.1091 0
M  V30 17 C -0.1017 0.0687 2.3831 0 CFG=2
M  V30 18 C 1.1343 -0.1312 3.2608 0
M  V30 19 C -1.1472 -1.0058 2.6965 0
M  V30 20 O 1.0934 -0.3448 4.4667 0
M  V30 21 C -2.3897 -0.9453 1.8089 0
M  V30 22 C -3.4926 -1.9192 2.2389 0
M  V30 23 C -4.1739 -1.5263 3.5528 0
M  V30 24 C -5.3435 -2.4651 3.8701 0
M  V30 25 C -6.0327 -2.1156 5.189 0
M  V30 26 C -6.8626 -0.8618 5.1039 0
M  V30 27 O -7.1791 -0.2444 4.1019 0
M  V30 28 O -7.2839 -0.4564 6.3185 0
M  V30 29 H 1.8274 0.8747 -3.9957 0
M  V30 30 H 2.6225 2.3657 -3.4759 0
M  V30 31 H 3.2616 2.6565 -0.8744 0
M  V30 32 H 0.7429 -0.3974 -1.7389 0
M  V30 33 H 0.3566 1.2759 -2.1753 0
M  V30 34 H 4.7742 1.5764 -4.4264 0
M  V30 35 H 1.8422 1.7021 1.3984 0
M  V30 36 H -1.107 0.3439 -0.3856 0
M  V30 37 H -0.2646 1.8045 0.1159 0
M  V30 38 H 2.4361 1.5359 -6.4112 0
M  V30 39 H 3.1098 2.9858 -5.6751 0
M  V30 40 H 4.5106 -0.8705 -4.3124 0
M  V30 41 H 3.1509 -0.8138 -5.451 0
M  V30 42 H 4.7938 -0.4058 -5.9739 0
M  V30 43 H 0.6588 -1.0573 0.6923 0
M  V30 44 H 2.821 -1.0473 2.2928 0
M  V30 45 H 3.163 0.5683 2.9926 0
M  V30 46 H 4.0475 2.7716 -7.8798 0
M  V30 47 H 5.348 2.4501 -6.7211 0
M  V30 48 H 4.5709 1.112 -7.5949 0
M  V30 49 H -0.4957 1.073 2.5796 0
M  V30 50 H -1.4387 -0.8933 3.7472 0
M  V30 51 H -0.6945 -2.003 2.6174 0
M  V30 52 H -2.1066 -1.2103 0.7849 0
M  V30 53 H -2.7878 0.0759 1.7838 0
M  V30 54 H -3.0805 -2.9323 2.3203 0
M  V30 55 H -4.2483 -1.9481 1.4438 0
M  V30 56 H -4.5303 -0.4924 3.4818 0
M  V30 57 H -3.4539 -1.5645 4.3773 0
M  V30 58 H -4.964 -3.4921 3.9385 0
M  V30 59 H -6.0694 -2.4463 3.0482 0
M  V30 60 H -6.7077 -2.933 5.4668 0
M  V30 61 H -5.2856 -1.9957 5.9814 0
M  V30 62 H -7.8133 0.3467 6.1308 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 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 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 2 26 27
M  V30 27 1 26 28
M  V30 28 1 11 14
M  V30 29 1 17 18
M  V30 30 1 5 29
M  V30 31 1 5 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 8 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 13 41
M  V30 43 1 13 42
M  V30 44 1 14 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 16 48
M  V30 50 1 17 49
M  V30 51 1 19 50
M  V30 52 1 19 51
M  V30 53 1 21 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 24 58
M  V30 60 1 24 59
M  V30 61 1 25 60
M  V30 62 1 25 61
M  V30 63 1 28 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 9 10 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05514

>  <SMILES>
CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(O)=O)O1

>  <SYNONYMS>


$$$$
DB05518
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.7641 4.7365 2.4062 0
M  V30 2 C -2.5315 3.7168 3.5485 0
M  V30 3 C -1.0449 3.3633 1.6553 0
M  V30 4 N -2.2904 2.4392 3.4141 0
M  V30 5 N -3.319 4.2145 4.5067 0
M  V30 6 C -1.4458 2.2265 2.3361 0
M  V30 7 C -0.1234 3.5496 0.4849 0
M  V30 8 C -1.011 0.7714 1.9628 0
M  V30 9 C -0.8603 3.7512 -0.8532 0
M  V30 10 O -0.2273 0.4287 0.9023 0
M  V30 11 C -1.372 -0.3679 2.6528 0
M  V30 12 C -1.5721 2.4825 -1.3254 0
M  V30 13 C 0.1312 4.2082 -1.9267 0
M  V30 14 C -0.0883 -0.9295 0.9061 0
M  V30 15 C -0.7715 -1.4601 1.9819 0
M  V30 16 P 0.8061 -1.8376 -0.2964 0
M  V30 17 O 1.7076 -0.9091 -1.0588 0
M  V30 18 N 1.635 -3.0794 0.4085 0
M  V30 19 N -0.1802 -2.7045 -1.2861 0
M  V30 20 C 2.8794 -2.6937 1.1078 0 CFG=2
M  V30 21 C -1.1228 -1.9456 -2.1315 0 CFG=2
M  V30 22 C 3.9974 -2.4704 0.0843 0
M  V30 23 C 3.2893 -3.8098 2.0586 0
M  V30 24 C -2.4135 -1.6853 -1.3516 0
M  V30 25 C -1.4422 -2.7651 -3.3745 0
M  V30 26 O 4.1129 -3.1215 -0.9483 0
M  V30 27 O 4.8517 -1.5032 0.5172 0
M  V30 28 O -2.7631 -2.3455 -0.3784 0
M  V30 29 O -3.1148 -0.6567 -1.8994 0
M  V30 30 C 5.9205 -1.1766 -0.3815 0
M  V30 31 C -4.3349 -0.3504 -1.2132 0
M  V30 32 C 7.1087 -2.086 -0.1312 0
M  V30 33 C -5.0767 0.7071 -2.007 0
M  V30 34 H -3.4927 5.2051 4.6016 0
M  V30 35 H -3.756 3.5894 5.1709 0
M  V30 36 H 0.5764 2.7106 0.4073 0
M  V30 37 H 0.5076 4.4275 0.6824 0
M  V30 38 H -1.6145 4.5405 -0.7403 0
M  V30 39 H -1.9977 -0.3951 3.5347 0
M  V30 40 H -2.337 2.1656 -0.6105 0
M  V30 41 H -0.8663 1.6571 -1.464 0
M  V30 42 H -2.0732 2.6558 -2.2838 0
M  V30 43 H 0.6158 5.146 -1.6352 0
M  V30 44 H 0.9128 3.4584 -2.0907 0
M  V30 45 H -0.3789 4.3805 -2.8804 0
M  V30 46 H -0.8453 -2.5093 2.2343 0
M  V30 47 H 1.9143 -3.7237 -0.3324 0
M  V30 48 H -0.7224 -3.3855 -0.7573 0
M  V30 49 H 2.7095 -1.7714 1.6744 0
M  V30 50 H -0.6758 -0.988 -2.4195 0
M  V30 51 H 4.2101 -3.5455 2.5901 0
M  V30 52 H 3.4808 -4.747 1.5232 0
M  V30 53 H 2.5105 -3.9961 2.8061 0
M  V30 54 H -2.1315 -2.2222 -4.0306 0
M  V30 55 H -1.9205 -3.7176 -3.1181 0
M  V30 56 H -0.5343 -2.9812 -3.9479 0
M  V30 57 H 6.2028 -0.1382 -0.1791 0
M  V30 58 H 5.5926 -1.2227 -1.4263 0
M  V30 59 H -4.103 0.0288 -0.2118 0
M  V30 60 H -4.957 -1.2491 -1.1326 0
M  V30 61 H 7.9508 -1.8089 -0.7715 0
M  V30 62 H 7.4253 -2.0254 0.9152 0
M  V30 63 H 6.8509 -3.1318 -0.3253 0
M  V30 64 H -6.0179 0.9728 -1.5176 0
M  V30 65 H -4.4683 1.6103 -2.1145 0
M  V30 66 H -5.2933 0.3476 -3.0183 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 6 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 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 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 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 2 24 28
M  V30 28 1 24 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 4 6
M  V30 34 2 14 15
M  V30 35 1 5 34
M  V30 36 1 5 35
M  V30 37 1 7 36
M  V30 38 1 7 37
M  V30 39 1 9 38
M  V30 40 1 11 39
M  V30 41 1 12 40
M  V30 42 1 12 41
M  V30 43 1 12 42
M  V30 44 1 13 43
M  V30 45 1 13 44
M  V30 46 1 13 45
M  V30 47 1 15 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 23 51
M  V30 53 1 23 52
M  V30 54 1 23 53
M  V30 55 1 25 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 30 57
M  V30 59 1 30 58
M  V30 60 1 31 59
M  V30 61 1 31 60
M  V30 62 1 32 61
M  V30 63 1 32 62
M  V30 64 1 32 63
M  V30 65 1 33 64
M  V30 66 1 33 65
M  V30 67 1 33 66
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>
DB05518

>  <SMILES>
[H][C@@](C)(NP(=O)(N[C@@]([H])(C)C(=O)OCC)C1=CC=C(O1)C1=C(CC(C)C)SC(N)=N1)C(=O)OCC

>  <SYNONYMS>
Managlinat dialanetil; Managlinat dialanétil; Managlinat dialanetilo; Managlinatum dialanetilum

$$$$
DB05519
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 I 0.4856 4.0526 -1.5385 0
M  V30 2 C 0.5443 2.0192 -1.0261 0
M  V30 3 C 0.0222 1.0123 -1.853 0
M  V30 4 C 1.1721 1.6873 0.179 0
M  V30 5 O -0.5771 1.3266 -3.0463 0
M  V30 6 C 0.1928 -0.3333 -1.4869 0
M  V30 7 C 1.3171 0.3451 0.545 0
M  V30 8 C -1.9935 1.5186 -2.8828 0
M  V30 9 I -0.423 -1.9203 -2.7152 0
M  V30 10 C 0.8179 -0.6669 -0.2814 0
M  V30 11 C 1.9803 0.0294 1.8337 0
M  V30 12 C -2.6983 1.4577 -4.2543 0
M  V30 13 O 1.7522 0.747 2.8045 0
M  V30 14 C 2.8608 -1.1227 1.9189 0
M  V30 15 N -2.5787 2.6259 -5.1552 0
M  V30 16 C 3.8009 -1.6474 0.9755 0
M  V30 17 C 2.9326 -1.9521 3.0286 0
M  V30 18 C -1.19 2.82 -5.6021 0
M  V30 19 C -3.1825 3.8363 -4.5809 0
M  V30 20 C 4.3588 -2.7682 1.581 0
M  V30 21 C 4.2559 -1.2982 -0.3125 0
M  V30 22 O 3.8356 -2.9506 2.8217 0
M  V30 23 C 2.2262 -1.9673 4.3377 0
M  V30 24 C -1.0599 3.7581 -6.7963 0
M  V30 25 C -4.1269 4.4933 -5.581 0
M  V30 26 C 5.3237 -3.5823 0.992 0
M  V30 27 C 5.226 -2.0996 -0.9324 0
M  V30 28 C 0.7384 -2.1752 4.1459 0
M  V30 29 C 5.748 -3.2237 -0.2903 0
M  V30 30 O 0.1557 -2.3065 3.0764 0
M  V30 31 O 0.1305 -2.1966 5.3703 0
M  V30 32 C -1.3032 -2.3679 5.3719 0 CFG=2
M  V30 33 C -1.8184 -1.7074 6.6572 0
M  V30 34 C -1.6183 -3.86 5.3143 0
M  V30 35 C -3.3334 -1.7035 6.7792 0
M  V30 36 H 1.5641 2.4634 0.8349 0
M  V30 37 H -2.1909 2.4735 -2.3853 0
M  V30 38 H -2.4172 0.7259 -2.2525 0
M  V30 39 H 0.9112 -1.7099 0.0169 0
M  V30 40 H -2.3483 0.5695 -4.7957 0
M  V30 41 H -3.7688 1.2888 -4.0786 0
M  V30 42 H -0.5572 3.1946 -4.7904 0
M  V30 43 H -0.7746 1.8537 -5.9148 0
M  V30 44 H -3.7872 3.5956 -3.6971 0
M  V30 45 H -2.4256 4.5535 -4.2412 0
M  V30 46 H 3.8751 -0.4228 -0.8304 0
M  V30 47 H 2.6095 -2.7804 4.9639 0
M  V30 48 H 2.3875 -1.0157 4.8549 0
M  V30 49 H -0.03 3.7456 -7.1683 0
M  V30 50 H -1.2956 4.7918 -6.5261 0
M  V30 51 H -1.715 3.4489 -7.6172 0
M  V30 52 H -4.6009 5.3693 -5.1259 0
M  V30 53 H -4.9223 3.8021 -5.8804 0
M  V30 54 H -3.6105 4.8284 -6.4839 0
M  V30 55 H 5.7226 -4.4466 1.509 0
M  V30 56 H 5.5787 -1.8382 -1.9283 0
M  V30 57 H 6.5005 -3.8285 -0.7921 0
M  V30 58 H -1.7454 -1.8531 4.5098 0
M  V30 59 H -1.4567 -0.6715 6.6904 0
M  V30 60 H -1.3783 -2.1992 7.5338 0
M  V30 61 H -2.6952 -4.0455 5.2752 0
M  V30 62 H -1.1647 -4.3207 4.4306 0
M  V30 63 H -1.2028 -4.3798 6.1847 0
M  V30 64 H -3.6372 -1.1373 7.6658 0
M  V30 65 H -3.797 -1.2364 5.9046 0
M  V30 66 H -3.7307 -2.7173 6.8829 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 2 28 30
M  V30 30 1 28 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 7 10
M  V30 36 1 20 22
M  V30 37 1 27 29
M  V30 38 1 4 36
M  V30 39 1 8 37
M  V30 40 1 8 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 18 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 21 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 54 1 25 52
M  V30 55 1 25 53
M  V30 56 1 25 54
M  V30 57 1 26 55
M  V30 58 1 27 56
M  V30 59 1 29 57
M  V30 60 1 32 58
M  V30 61 1 33 59
M  V30 62 1 33 60
M  V30 63 1 34 61
M  V30 64 1 34 62
M  V30 65 1 34 63
M  V30 66 1 35 64
M  V30 67 1 35 65
M  V30 68 1 35 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05519

>  <SMILES>
CC[C@H](C)OC(=O)CC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2

>  <SYNONYMS>


$$$$
DB05524
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 Cl -6.7346 -3.1225 1.2 0
M  V30 2 C -5.7144 -1.9633 1.9626 0
M  V30 3 C -6.2529 -0.8288 2.5607 0
M  V30 4 C -4.3327 -2.1701 1.9782 0
M  V30 5 F -7.5758 -0.609 2.5538 0
M  V30 6 C -5.4236 0.1014 3.1751 0
M  V30 7 C -3.4769 -1.2401 2.5879 0
M  V30 8 C -4.0415 -0.1064 3.1907 0
M  V30 9 N -2.0957 -1.5052 2.6191 0
M  V30 10 C -1.0707 -0.9568 3.4298 0
M  V30 11 C -1.1611 -0.9391 4.83 0
M  V30 12 C 0.0812 -0.3877 2.81 0
M  V30 13 C -2.232 -1.5403 5.563 0
M  V30 14 C -0.1224 -0.366 5.5426 0
M  V30 15 C 1.0777 0.1659 3.6426 0
M  V30 16 C 0.2708 -0.3347 1.4085 0
M  V30 17 N -3.078 -2.0133 6.2021 0
M  V30 18 N 0.9772 0.1805 4.9788 0
M  V30 19 C 2.2115 0.7299 3.0729 0
M  V30 20 C 1.4236 0.2151 0.8473 0
M  V30 21 C 2.4016 0.7638 1.6899 0
M  V30 22 N 1.6592 0.272 -0.5444 0
M  V30 23 O 3.4937 1.306 1.0539 0
M  V30 24 C 0.9723 -0.3864 -1.5392 0
M  V30 25 C 4.5218 1.8601 1.8755 0
M  V30 26 O 0.0293 -1.1545 -1.3939 0
M  V30 27 C 1.5249 -0.0817 -2.8889 0
M  V30 28 C 5.6172 2.3806 0.9624 0
M  V30 29 C 0.9116 -0.5355 -3.9939 0
M  V30 30 C 1.406 -0.2951 -5.3899 0
M  V30 31 N 0.5838 0.6821 -6.1149 0
M  V30 32 C -0.7408 0.1485 -6.4457 0
M  V30 33 C 1.2642 1.0947 -7.3452 0
M  V30 34 H -3.9243 -3.0672 1.5197 0
M  V30 35 H -5.8562 0.9829 3.6382 0
M  V30 36 H -3.4119 0.6435 3.6624 0
M  V30 37 H -1.7629 -2.0982 1.862 0
M  V30 38 H -0.1317 -0.3341 6.6308 0
M  V30 39 H -0.5095 -0.7129 0.7567 0
M  V30 40 H 2.9469 1.1461 3.7544 0
M  V30 41 H 2.4688 0.8301 -0.7946 0
M  V30 42 H 4.9403 1.0894 2.5329 0
M  V30 43 H 4.1263 2.6918 2.4697 0
M  V30 44 H 2.4215 0.5208 -2.9585 0
M  V30 45 H 6.4339 2.8183 1.5432 0
M  V30 46 H 6.0178 1.5724 0.3416 0
M  V30 47 H 5.2215 3.1403 0.28 0
M  V30 48 H 0.0079 -1.1336 -3.8958 0
M  V30 49 H 2.439 0.0735 -5.3303 0
M  V30 50 H 1.4544 -1.2519 -5.9259 0
M  V30 51 H -1.3175 -0.0769 -5.5429 0
M  V30 52 H -0.68 -0.7602 -7.0554 0
M  V30 53 H -1.3259 0.8924 -6.9988 0
M  V30 54 H 1.4354 0.2526 -8.0255 0
M  V30 55 H 2.2312 1.5562 -7.1156 0
M  V30 56 H 0.6774 1.8536 -7.8751 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 2 10 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 2 12 16
M  V30 16 3 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 16 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 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 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 8
M  V30 34 1 15 18
M  V30 35 2 20 21
M  V30 36 1 4 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 14 38
M  V30 41 1 16 39
M  V30 42 1 19 40
M  V30 43 1 22 41
M  V30 44 1 25 42
M  V30 45 1 25 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 48 1 28 46
M  V30 49 1 28 47
M  V30 50 1 29 48
M  V30 51 1 30 49
M  V30 52 1 30 50
M  V30 53 1 32 51
M  V30 54 1 32 52
M  V30 55 1 32 53
M  V30 56 1 33 54
M  V30 57 1 33 55
M  V30 58 1 33 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05524

>  <SMILES>
CCOC1=CC2=C(C=C1NC(=O)\C=C\CN(C)C)C(NC1=CC(Cl)=C(F)C=C1)=C(C=N2)C#N

>  <SYNONYMS>
(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide

$$$$
DB05531
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 -0.707 -1.9651 1.3359 0
M  V30 2 C -1.4843 -1.2975 0.6492 0
M  V30 3 C -2.5694 -2.0096 -0.0965 0
M  V30 4 C -1.3649 0.2404 0.529 0 CFG=1
M  V30 5 C -2.4531 -3.3968 -0.2688 0
M  V30 6 C -3.6878 -1.3495 -0.6193 0
M  V30 7 N -2.3349 0.8469 1.4623 0
M  V30 8 C 0.1067 0.6839 0.7096 0
M  V30 9 C -3.4318 -4.1095 -0.9647 0
M  V30 10 C -4.6666 -2.0657 -1.3146 0
M  V30 11 C -2.0334 0.6927 2.885 0
M  V30 12 C -2.5711 2.2735 1.2645 0
M  V30 13 C 0.9943 0.2285 -0.4582 0
M  V30 14 C -4.5369 -3.4426 -1.4892 0
M  V30 15 C -3.0633 1.6037 3.5395 0
M  V30 16 C -3.4086 2.6458 2.4799 0
M  V30 17 C 2.4387 0.6987 -0.2725 0
M  V30 18 C 3.3239 0.2484 -1.4357 0
M  V30 19 C 4.7677 0.7182 -1.2504 0
M  V30 20 C 5.6523 0.2681 -2.4128 0
M  V30 21 C 7.0885 0.7332 -2.2323 0
M  V30 22 H -1.6565 0.5073 -0.4951 0
M  V30 23 H -1.5963 -3.9298 0.1395 0
M  V30 24 H -3.8328 -0.2821 -0.4809 0
M  V30 25 H 0.5215 0.2878 1.6445 0
M  V30 26 H 0.168 1.7759 0.7719 0
M  V30 27 H -3.3314 -5.1843 -1.0927 0
M  V30 28 H -5.5359 -1.5482 -1.7134 0
M  V30 29 H -1.0277 1.0455 3.1397 0
M  V30 30 H -2.144 -0.3386 3.233 0
M  V30 31 H -1.6457 2.8593 1.269 0
M  V30 32 H -3.108 2.4781 0.3329 0
M  V30 33 H 0.5969 0.6316 -1.3977 0
M  V30 34 H 0.9783 -0.8639 -0.5431 0
M  V30 35 H -5.3013 -3.9974 -2.0277 0
M  V30 36 H -3.9637 1.0401 3.8114 0
M  V30 37 H -2.6696 2.0665 4.4503 0
M  V30 38 H -3.1868 3.6613 2.8237 0
M  V30 39 H -4.4787 2.5966 2.2462 0
M  V30 40 H 2.8366 0.299 0.6681 0
M  V30 41 H 2.4622 1.7926 -0.1951 0
M  V30 42 H 2.9255 0.6477 -2.3764 0
M  V30 43 H 3.3006 -0.8453 -1.513 0
M  V30 44 H 5.1661 0.3192 -0.3095 0
M  V30 45 H 4.7912 1.8122 -1.1729 0
M  V30 46 H 5.6355 -0.825 -2.4919 0
M  V30 47 H 5.2606 0.6679 -3.3554 0
M  V30 48 H 7.7032 0.4004 -3.0745 0
M  V30 49 H 7.1438 1.8254 -2.1818 0
M  V30 50 H 7.5208 0.3241 -1.3135 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 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 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 10 14
M  V30 22 1 15 16
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 8 26
M  V30 28 1 9 27
M  V30 29 1 10 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 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 15 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 18 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 19 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 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05531

>  <SMILES>
CCCCCCCC(N1CCCC1)C(=O)C1=CC=CC=C1

>  <SYNONYMS>
alpha-Pnp; alpha-Pyrrolidinononanophenone

$$$$
DB05532
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 -4.4869 2.7224 1.3604 0
M  V30 2 C -3.6124 2.0416 1.8908 0
M  V30 3 N -3.0797 0.8984 1.3034 0
M  V30 4 C -3.1051 2.4722 3.2123 0
M  V30 5 C -1.875 0.1952 1.7663 0
M  V30 6 C -3.6947 0.4167 0.0633 0
M  V30 7 C -2.6184 3.7752 3.3542 0
M  V30 8 C -3.1623 1.6139 4.3159 0
M  V30 9 C -1.0872 -0.4489 0.616 0
M  V30 10 C -3.3627 -1.0484 -0.2345 0
M  V30 11 C -2.1495 4.2064 4.5953 0
M  V30 12 C -2.6922 2.0506 5.555 0
M  V30 13 N -1.9216 -1.3008 -0.2404 0
M  V30 14 C -2.182 3.343 5.6919 0
M  V30 15 C -1.414 -2.3106 -1.056 0
M  V30 16 O -2.0985 -3.0419 -1.7632 0
M  V30 17 C 0.1066 -2.4803 -1.0748 0
M  V30 18 O 0.6128 -3.0989 -0.142 0
M  V30 19 C 0.8726 -1.8852 -2.167 0
M  V30 20 C 2.2292 -1.4106 -2.1564 0
M  V30 21 C 0.3858 -1.6695 -3.4465 0
M  V30 22 C 3.2487 -1.2891 -1.1935 0
M  V30 23 C 2.5164 -0.9588 -3.4474 0
M  V30 24 N 1.3876 -1.1373 -4.2095 0
M  V30 25 O 3.0513 -1.6072 0.127 0
M  V30 26 C 4.45 -0.7216 -1.6067 0
M  V30 27 C 3.7527 -0.4276 -3.8049 0
M  V30 28 C 3.635 -2.8802 0.412 0
M  V30 29 N 4.7195 -0.3132 -2.867 0
M  V30 30 O 3.9672 -0.0087 -5.1011 0
M  V30 31 C 5.2819 0.5005 -5.302 0
M  V30 32 H -2.214 -0.5848 2.458 0
M  V30 33 H -1.2225 0.8798 2.3163 0
M  V30 34 H -4.7803 0.556 0.115 0
M  V30 35 H -3.3179 1.0573 -0.7435 0
M  V30 36 H -2.6098 4.4507 2.5021 0
M  V30 37 H -3.5848 0.6177 4.2185 0
M  V30 38 H -0.6712 0.3308 -0.0331 0
M  V30 39 H -0.2508 -1.0232 1.0229 0
M  V30 40 H -3.7899 -1.6948 0.5416 0
M  V30 41 H -3.8022 -1.348 -1.1918 0
M  V30 42 H -1.7676 5.2179 4.7099 0
M  V30 43 H -2.7335 1.3895 6.4172 0
M  V30 44 H -1.8215 3.6839 6.6598 0
M  V30 45 H -0.582 -1.8802 -3.8866 0
M  V30 46 H 1.324 -0.8927 -5.19 0
M  V30 47 H 5.2572 -0.5677 -0.8959 0
M  V30 48 H 3.3207 -3.6444 -0.3077 0
M  V30 49 H 3.2978 -3.1886 1.4061 0
M  V30 50 H 4.7275 -2.8063 0.4319 0
M  V30 51 H 5.3659 0.7996 -6.3513 0
M  V30 52 H 5.4614 1.3897 -4.6876 0
M  V30 53 H 6.0392 -0.2683 -5.1138 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 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 13 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 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 1 22 26
M  V30 26 2 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 10 13
M  V30 32 1 12 14
M  V30 33 1 23 24
M  V30 34 1 27 29
M  V30 35 1 5 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 7 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 12 43
M  V30 47 1 14 44
M  V30 48 1 21 45
M  V30 49 1 24 46
M  V30 50 1 26 47
M  V30 51 1 28 48
M  V30 52 1 28 49
M  V30 53 1 28 50
M  V30 54 1 31 51
M  V30 55 1 31 52
M  V30 56 1 31 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05532

>  <SMILES>
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(OC)N=C1

>  <SYNONYMS>


$$$$
DB05540
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 -2.2571 -0.9335 2.1013 0
M  V30 2 N -2.3103 -0.9124 0.8664 0
M  V30 3 N -1.9521 0.2589 0.4105 0
M  V30 4 O -2.3125 0.4066 -0.9894 0
M  V30 5 C -0.5104 0.5769 0.4958 0
M  V30 6 C 0.4612 -0.2401 -0.3933 0 CFG=2
M  V30 7 N 0.5933 -1.6648 0.0092 0
M  V30 8 C 1.8387 0.4279 -0.3286 0
M  V30 9 O 2.8591 -0.0542 0.1401 0
M  V30 10 O 1.8662 1.6549 -0.8861 0
M  V30 11 H -3.1417 0.9098 -0.8976 0
M  V30 12 H -0.179 0.5225 1.5434 0
M  V30 13 H -0.4161 1.6418 0.2423 0
M  V30 14 H 0.1474 -0.2222 -1.4432 0
M  V30 15 H 0.8561 -1.7061 0.9956 0
M  V30 16 H 1.3861 -2.0726 -0.4898 0
M  V30 17 H 2.8037 1.9335 -0.805 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 5 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 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 10 17
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>
DB05540

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

>  <SYNONYMS>
Alanosina; Alanosine; Alanosinum; L-Alanosine

$$$$
DB05541
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 -2.4952 1.247 -0.3895 0
M  V30 2 C -1.6492 0.7098 0.3053 0
M  V30 3 N -0.2751 0.68 0.097 0
M  V30 4 C -1.9362 -0.025 1.5929 0
M  V30 5 C 0.4433 1.504 -0.8833 0 CFG=2
M  V30 6 C 0.4124 0.064 1.2063 0
M  V30 7 C -0.6501 -0.8171 1.8554 0 CFG=2
M  V30 8 C 0.7207 2.8988 -0.2751 0
M  V30 9 C -0.2699 1.5909 -2.2429 0
M  V30 10 C -0.733 -2.2268 1.2377 0
M  V30 11 O 0.0619 3.4186 0.6214 0
M  V30 12 N 1.7985 3.5677 -0.7858 0
M  V30 13 C 0.657 1.9382 -3.4006 0
M  V30 14 C 0.4628 -3.1079 1.609 0
M  V30 15 C 0.3126 -4.5119 1.0433 0
M  V30 16 H -2.8209 -0.6586 1.4902 0
M  V30 17 H -2.1055 0.7192 2.3784 0
M  V30 18 H 1.4113 1.0074 -1.0309 0
M  V30 19 H 1.289 -0.4818 0.8508 0
M  V30 20 H 0.7335 0.8558 1.8925 0
M  V30 21 H -0.4734 -0.9176 2.9325 0
M  V30 22 H -1.0741 2.3354 -2.2094 0
M  V30 23 H -0.7339 0.6234 -2.4724 0
M  V30 24 H -0.8169 -2.1626 0.1456 0
M  V30 25 H -1.6484 -2.7157 1.5951 0
M  V30 26 H 1.9925 4.4864 -0.4079 0
M  V30 27 H 2.3992 3.2018 -1.5095 0
M  V30 28 H 1.0305 2.9626 -3.3243 0
M  V30 29 H 0.1149 1.8588 -4.3488 0
M  V30 30 H 1.5112 1.2554 -3.443 0
M  V30 31 H 1.3938 -2.6748 1.2296 0
M  V30 32 H 0.5541 -3.1694 2.6997 0
M  V30 33 H 1.1751 -5.1261 1.3201 0
M  V30 34 H -0.5883 -4.9976 1.4316 0
M  V30 35 H 0.2478 -4.4893 -0.0491 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 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 6 7
M  V30 16 1 4 16
M  V30 17 1 4 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 9 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 10 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 31 1 14 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05541

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

>  <SYNONYMS>
Brivaracetam

$$$$
DB05542
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.0734 -10.9711 -0.319 0
M  V30 2 C -3.9131 -9.4338 0.4603 0
M  V30 3 C -4.3072 -9.2673 1.7999 0
M  V30 4 C -3.3689 -8.3745 -0.2707 0
M  V30 5 N -4.8802 -10.297 2.5357 0
M  V30 6 C -4.1837 -7.9981 2.3714 0
M  V30 7 C -3.2201 -7.1105 0.3166 0
M  V30 8 C -3.6619 -6.9256 1.6348 0
M  V30 9 C -2.618 -6.0351 -0.5264 0
M  V30 10 O -3.5531 -5.7122 2.2685 0
M  V30 11 O -2.5606 -6.1672 -1.7455 0
M  V30 12 N -2.1459 -4.92 0.1216 0
M  V30 13 C -4.8051 -5.0174 2.2284 0
M  V30 14 C -1.664 -3.7444 -0.5945 0 CFG=1
M  V30 15 C -2.8309 -2.8533 -1.071 0 CFG=1
M  V30 16 C -0.7035 -2.9363 0.2769 0
M  V30 17 O -3.639 -2.5029 0.0742 0
M  V30 18 C -2.2371 -1.6203 -1.7907 0
M  V30 19 C -0.1989 -1.7005 -0.4706 0
M  V30 20 C -4.8556 -1.855 -0.2638 0
M  V30 21 N -1.2999 -0.8473 -0.9449 0
M  V30 22 C -0.8153 0.3335 -1.6805 0
M  V30 23 C -0.0885 1.344 -0.7822 0
M  V30 24 C 0.2634 2.6177 -1.5566 0
M  V30 25 C 0.9878 3.6277 -0.6661 0
M  V30 26 C 1.3409 4.8943 -1.4371 0
M  V30 27 C 2.0172 5.8982 -0.5403 0
M  V30 28 O 1.4686 6.8923 -0.0858 0
M  V30 29 O 3.3076 5.5329 -0.3113 0
M  V30 30 C 4.0666 6.4125 0.5395 0 CFG=2
M  V30 31 C 4.6164 7.6078 -0.2692 0 CFG=2
M  V30 32 C 5.2664 5.6262 1.1237 0
M  V30 33 C 5.5632 7.0769 -1.3604 0
M  V30 34 C 5.4521 8.4715 0.6873 0
M  V30 35 N 6.5726 6.2366 0.7657 0 CFG=1
M  V30 36 C 6.6877 6.2561 -0.709 0
M  V30 37 C 6.6013 7.6291 1.2656 0
M  V30 38 H -3.0548 -8.5351 -1.3003 0
M  V30 39 H -5.051 -10.2024 3.5269 0
M  V30 40 H -4.9105 -11.2247 2.126 0
M  V30 41 H -4.4935 -7.8334 3.4001 0
M  V30 42 H -2.3083 -4.8318 1.1204 0
M  V30 43 H -5.1799 -4.926 1.2027 0
M  V30 44 H -4.64 -4.01 2.6217 0
M  V30 45 H -5.547 -5.5133 2.8631 0
M  V30 46 H -1.1175 -4.1017 -1.4777 0
M  V30 47 H -3.4574 -3.4221 -1.7698 0
M  V30 48 H 0.1507 -3.5602 0.5675 0
M  V30 49 H -1.1941 -2.6316 1.2109 0
M  V30 50 H -3.0555 -0.9639 -2.1057 0
M  V30 51 H -1.727 -1.9536 -2.7049 0
M  V30 52 H 0.4314 -2.0175 -1.3118 0
M  V30 53 H 0.4413 -1.1456 0.223 0
M  V30 54 H -4.6713 -0.8358 -0.6124 0
M  V30 55 H -5.4696 -1.7947 0.6392 0
M  V30 56 H -5.407 -2.4238 -1.0183 0
M  V30 57 H -1.6762 0.8526 -2.1222 0
M  V30 58 H -0.1652 0.0339 -2.5127 0
M  V30 59 H 0.8351 0.9099 -0.3841 0
M  V30 60 H -0.725 1.6017 0.0735 0
M  V30 61 H -0.6523 3.0714 -1.9549 0
M  V30 62 H 0.8978 2.362 -2.4139 0
M  V30 63 H 1.9 3.1738 -0.2593 0
M  V30 64 H 0.3569 3.8846 0.1942 0
M  V30 65 H 1.9988 4.6791 -2.2869 0
M  V30 66 H 0.4384 5.3618 -1.848 0
M  V30 67 H 3.4406 6.7616 1.3716 0
M  V30 68 H 3.8101 8.1902 -0.7262 0
M  V30 69 H 5.2497 4.5784 0.798 0
M  V30 70 H 5.1827 5.5962 2.2178 0
M  V30 71 H 5.0142 6.4584 -2.0797 0
M  V30 72 H 5.9927 7.9162 -1.9207 0
M  V30 73 H 5.8579 9.3395 0.154 0
M  V30 74 H 4.8214 8.8538 1.4987 0
M  V30 75 H 6.6731 5.229 -1.0948 0
M  V30 76 H 7.6641 6.6643 -0.9985 0
M  V30 77 H 7.5653 8.091 1.0178 0
M  V30 78 H 6.5492 7.6294 2.3616 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 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 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 24 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 29 30
M  V30 30 1 30 31
M  V30 31 1 30 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 34 37
M  V30 37 1 7 8
M  V30 38 1 19 21
M  V30 39 1 35 36
M  V30 40 1 35 37
M  V30 41 1 4 38
M  V30 42 1 5 39
M  V30 43 1 5 40
M  V30 44 1 6 41
M  V30 45 1 12 42
M  V30 46 1 13 43
M  V30 47 1 13 44
M  V30 48 1 13 45
M  V30 49 1 14 46
M  V30 50 1 15 47
M  V30 51 1 16 48
M  V30 52 1 16 49
M  V30 53 1 18 50
M  V30 54 1 18 51
M  V30 55 1 19 52
M  V30 56 1 19 53
M  V30 57 1 20 54
M  V30 58 1 20 55
M  V30 59 1 20 56
M  V30 60 1 22 57
M  V30 61 1 22 58
M  V30 62 1 23 59
M  V30 63 1 23 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 30 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 36 75
M  V30 79 1 36 76
M  V30 80 1 37 77
M  V30 81 1 37 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 14 15 30 31 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05542

>  <SMILES>
CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1

>  <SYNONYMS>


$$$$
DB05552
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 1.594 -4.3084 2.711 0
M  V30 2 C 0.8491 -3.7557 1.7114 0
M  V30 3 C 1.1232 -2.4393 1.3512 0
M  V30 4 C -0.1519 -4.4777 1.0729 0
M  V30 5 C 0.3846 -1.8041 0.3386 0
M  V30 6 C -0.8843 -3.8718 0.0544 0
M  V30 7 C 0.6757 -0.4083 -0.0313 0
M  V30 8 C -0.6157 -2.5493 -0.312 0
M  V30 9 N 1.9816 -0.1836 -0.3548 0
M  V30 10 C -0.2712 0.6219 -0.082 0
M  V30 11 C 2.3523 1.035 -0.757 0
M  V30 12 N 0.0871 1.8621 -0.4997 0
M  V30 13 C -1.6841 0.504 0.3141 0
M  V30 14 N 3.6318 1.2145 -1.0654 0
M  V30 15 C 1.3971 2.05 -0.8358 0
M  V30 16 C -2.7034 0.9105 -0.5635 0
M  V30 17 C -2.0618 0.0101 1.5762 0
M  V30 18 C 4.0055 2.4214 -1.4734 0
M  V30 19 C 1.9069 3.2682 -1.2692 0
M  V30 20 C -4.0422 0.8007 -0.198 0
M  V30 21 C -3.4089 -0.0969 1.9363 0
M  V30 22 N 3.1929 3.4665 -1.5947 0
M  V30 23 N 5.3179 2.6016 -1.7927 0
M  V30 24 N 1.0666 4.3605 -1.4451 0
M  V30 25 O -4.9812 1.2031 -1.1012 0
M  V30 26 C -4.4046 0.2966 1.0451 0
M  V30 27 H 1.3433 -5.2416 2.8062 0
M  V30 28 H 1.9224 -1.9053 1.8616 0
M  V30 29 H -0.3707 -5.5043 1.3482 0
M  V30 30 H -1.6639 -4.4274 -0.4606 0
M  V30 31 H -1.1944 -2.1062 -1.1209 0
M  V30 32 H -2.4529 1.3173 -1.5413 0
M  V30 33 H -1.3055 -0.2926 2.2987 0
M  V30 34 H -3.6768 -0.4854 2.9158 0
M  V30 35 H 5.9363 1.8129 -1.7138 0
M  V30 36 H 5.6101 3.5072 -2.1149 0
M  V30 37 H 1.5009 5.2235 -1.7349 0
M  V30 38 H 0.1859 4.3601 -0.9461 0
M  V30 39 H -5.8608 1.1032 -0.7019 0
M  V30 40 H -5.4461 0.2082 1.3371 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 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 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 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 2 20 26
M  V30 26 1 6 8
M  V30 27 1 12 15
M  V30 28 1 19 22
M  V30 29 1 21 26
M  V30 30 1 1 27
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 16 32
M  V30 36 1 17 33
M  V30 37 1 21 34
M  V30 38 1 23 35
M  V30 39 1 23 36
M  V30 40 1 24 37
M  V30 41 1 24 38
M  V30 42 1 25 39
M  V30 43 1 26 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05552

>  <SMILES>
NC1=NC(N)=C2N=C(C3=CC=CC(O)=C3)C(=NC2=N1)C1=CC(O)=CC=C1

>  <SYNONYMS>
3-(2,4-Diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol; 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine

$$$$
DB05553
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 P 4.6162 3.3998 -0.3234 0
M  V30 2 O 5.534 4.0755 -1.2792 0
M  V30 3 O 3.2868 4.1977 0.0726 0
M  V30 4 O 4.1081 1.963 -0.7918 0
M  V30 5 O 5.277 3.0645 1.0912 0
M  V30 6 C 2.2441 3.5211 0.7591 0
M  V30 7 C 1.0921 3.286 -0.2177 0 CFG=1
M  V30 8 O 1.5058 2.4238 -1.3054 0
M  V30 9 C -0.1002 2.6118 0.4492 0 CFG=1
M  V30 10 C 0.3521 1.6384 -1.6897 0 CFG=2
M  V30 11 O -1.0461 3.5487 0.9492 0
M  V30 12 C -0.7693 1.9047 -0.6909 0 CFG=2
M  V30 13 N 0.771 0.2581 -1.801 0
M  V30 14 C -2.0405 3.686 -0.0674 0 CFG=1
M  V30 15 O -1.6882 2.8853 -1.2007 0
M  V30 16 C 1.1134 -0.5882 -0.7835 0
M  V30 17 C 0.9221 -0.43 -2.978 0
M  V30 18 C -3.3921 3.2502 0.4123 0
M  V30 19 N 1.1124 -0.338 0.5351 0
M  V30 20 C 1.4616 -1.7739 -1.4091 0
M  V30 21 N 1.3341 -1.6648 -2.7794 0
M  V30 22 C -3.6978 2.8291 1.6517 0
M  V30 23 C 1.5285 -1.4178 1.2316 0
M  V30 24 C 1.8605 -2.8302 -0.5788 0
M  V30 25 C -5.0435 2.4189 2.0747 0
M  V30 26 N 1.8964 -2.623 0.7564 0
M  V30 27 N 2.2275 -4.0383 -1.1787 0
M  V30 28 C -5.8993 1.6857 1.2423 0
M  V30 29 C -5.4649 2.7216 3.3761 0
M  V30 30 C 2.4764 -5.2137 -0.5213 0
M  V30 31 C -7.1606 1.2873 1.6934 0
M  V30 32 C -6.7262 2.3238 3.8268 0
M  V30 33 O 2.3597 -5.4224 0.6787 0
M  V30 34 N 2.8804 -6.198 -1.4015 0
M  V30 35 C -7.5745 1.6089 2.9843 0
M  V30 36 C 3.1922 -7.5335 -0.9396 0
M  V30 37 C 3.1463 -8.5371 -2.0752 0
M  V30 38 H 3.4747 2.0457 -1.5321 0
M  V30 39 H 6.1866 2.7394 0.9683 0
M  V30 40 H 2.6088 2.5774 1.1786 0
M  V30 41 H 1.9193 4.1581 1.5878 0
M  V30 42 H 0.8104 4.2461 -0.6694 0
M  V30 43 H 0.2077 1.9345 1.2498 0
M  V30 44 H 0.0592 1.9722 -2.6924 0
M  V30 45 H -1.3505 1.0233 -0.4011 0
M  V30 46 H -2.0828 4.734 -0.3811 0
M  V30 47 H 0.7227 0.0143 -3.9461 0
M  V30 48 H -4.1717 3.3135 -0.3428 0
M  V30 49 H -2.9318 2.7974 2.4239 0
M  V30 50 H 1.572 -1.305 2.3115 0
M  V30 51 H 2.2125 -4.0385 -2.187 0
M  V30 52 H -5.5911 1.4056 0.2384 0
M  V30 53 H -4.817 3.2782 4.0496 0
M  V30 54 H -7.8167 0.7203 1.0382 0
M  V30 55 H -7.0442 2.5712 4.8364 0
M  V30 56 H 3.1606 -5.9279 -2.3312 0
M  V30 57 H -8.5549 1.2976 3.3354 0
M  V30 58 H 4.1933 -7.5035 -0.4968 0
M  V30 59 H 2.4846 -7.8198 -0.154 0
M  V30 60 H 3.3884 -9.5397 -1.7099 0
M  V30 61 H 2.1507 -8.567 -2.5303 0
M  V30 62 H 3.8638 -8.2749 -2.8598 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 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 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 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 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 28 31
M  V30 31 2 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 10 12
M  V30 38 1 14 15
M  V30 39 1 20 21
M  V30 40 1 24 26
M  V30 41 1 32 35
M  V30 42 1 4 38
M  V30 43 1 5 39
M  V30 44 1 6 40
M  V30 45 1 6 41
M  V30 46 1 7 42
M  V30 47 1 9 43
M  V30 48 1 10 44
M  V30 49 1 12 45
M  V30 50 1 14 46
M  V30 51 1 17 47
M  V30 52 1 18 48
M  V30 53 1 22 49
M  V30 54 1 23 50
M  V30 55 1 27 51
M  V30 56 1 28 52
M  V30 57 1 29 53
M  V30 58 1 31 54
M  V30 59 1 32 55
M  V30 60 1 34 56
M  V30 61 1 35 57
M  V30 62 1 36 58
M  V30 63 1 36 59
M  V30 64 1 37 60
M  V30 65 1 37 61
M  V30 66 1 37 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05553

>  <SMILES>
[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1

>  <SYNONYMS>


$$$$
DB05562
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 S 3.9057 1.7521 4.4646 0
M  V30 2 O 3.7745 3.055 3.854 0
M  V30 3 O 4.1712 1.5922 5.8769 0
M  V30 4 N 2.4679 0.916 4.1894 0
M  V30 5 C 5.07 0.7496 3.5391 0
M  V30 6 C 1.7049 1.255 2.979 0
M  V30 7 C 6.5395 1.1081 3.8232 0
M  V30 8 C 0.6724 0.1584 2.7291 0
M  V30 9 C 7.4749 0.0121 3.2786 0
M  V30 10 C 6.9682 2.4722 3.2558 0
M  V30 11 C -0.1546 0.4494 1.4748 0
M  V30 12 C 7.5577 0.0076 1.7527 0
M  V30 13 C 7.0505 2.487 1.7304 0
M  V30 14 C -1.1887 -0.6563 1.2267 0
M  V30 15 C 7.955 1.3756 1.2061 0
M  V30 16 N -2.0928 -0.343 0.1094 0
M  V30 17 C -1.409 -0.4101 -1.2031 0
M  V30 18 C -3.2228 -1.3055 0.0914 0
M  V30 19 C -2.3516 -0.1482 -2.4026 0
M  V30 20 C -4.2193 -1.0641 -1.0647 0
M  V30 21 N -3.5249 -1.0388 -2.3638 0
M  V30 22 C -4.2438 -1.2308 -3.5419 0
M  V30 23 C -5.6411 -1.0761 -3.6108 0
M  V30 24 C -3.5879 -1.6174 -4.7201 0
M  V30 25 C -6.3571 -1.2882 -4.7963 0
M  V30 26 C -4.2831 -1.8229 -5.9139 0
M  V30 27 N -7.7545 -1.1248 -4.906 0
M  V30 28 C -5.6641 -1.6533 -5.9521 0
M  V30 29 C -8.6678 -1.0248 -3.8711 0
M  V30 30 O -8.4358 -1.0951 -2.6696 0
M  V30 31 C -10.0762 -0.8419 -4.3789 0
M  V30 32 H 1.9291 0.8457 5.0552 0
M  V30 33 H 4.8137 0.846 2.4809 0
M  V30 34 H 4.8811 -0.2841 3.851 0
M  V30 35 H 2.3759 1.3306 2.1169 0
M  V30 36 H 1.2016 2.2167 3.1263 0
M  V30 37 H 6.6746 1.1438 4.9121 0
M  V30 38 H 0.0093 0.071 3.5992 0
M  V30 39 H 1.1802 -0.8083 2.6218 0
M  V30 40 H 8.482 0.1721 3.6858 0
M  V30 41 H 7.1525 -0.9742 3.6325 0
M  V30 42 H 6.303 3.2703 3.5977 0
M  V30 43 H 7.9601 2.7189 3.6581 0
M  V30 44 H -0.6652 1.4138 1.5905 0
M  V30 45 H 0.5238 0.5399 0.6192 0
M  V30 46 H 8.2898 -0.741 1.4291 0
M  V30 47 H 6.5931 -0.2924 1.3268 0
M  V30 48 H 7.4356 3.4572 1.3955 0
M  V30 49 H 6.0486 2.383 1.2985 0
M  V30 50 H -0.6825 -1.6172 1.0671 0
M  V30 51 H -1.7839 -0.7597 2.1437 0
M  V30 52 H 7.9239 1.3595 0.1108 0
M  V30 53 H 8.9926 1.5903 1.491 0
M  V30 54 H -0.6126 0.34 -1.2508 0
M  V30 55 H -0.9403 -1.3951 -1.3328 0
M  V30 56 H -2.8384 -2.3322 0.0175 0
M  V30 57 H -3.7794 -1.2328 1.0339 0
M  V30 58 H -2.6935 0.8948 -2.3805 0
M  V30 59 H -1.7633 -0.2759 -3.3173 0
M  V30 60 H -4.9587 -1.874 -1.0365 0
M  V30 61 H -4.743 -0.113 -0.9045 0
M  V30 62 H -6.1742 -0.7525 -2.724 0
M  V30 63 H -2.5161 -1.796 -4.7129 0
M  V30 64 H -3.7445 -2.1261 -6.8075 0
M  V30 65 H -8.1281 -1.1264 -5.8463 0
M  V30 66 H -6.186 -1.8236 -6.8893 0
M  V30 67 H -10.1069 -0.0586 -5.1418 0
M  V30 68 H -10.7308 -0.5494 -3.5529 0
M  V30 69 H -10.4343 -1.7824 -4.8065 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 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 1 11 14
M  V30 14 1 12 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 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 1 25 27
M  V30 27 2 25 28
M  V30 28 1 27 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 13 15
M  V30 32 1 20 21
M  V30 33 1 26 28
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 6 36
M  V30 39 1 7 37
M  V30 40 1 8 38
M  V30 41 1 8 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 12 46
M  V30 49 1 12 47
M  V30 50 1 13 48
M  V30 51 1 13 49
M  V30 52 1 14 50
M  V30 53 1 14 51
M  V30 54 1 15 52
M  V30 55 1 15 53
M  V30 56 1 17 54
M  V30 57 1 17 55
M  V30 58 1 18 56
M  V30 59 1 18 57
M  V30 60 1 19 58
M  V30 61 1 19 59
M  V30 62 1 20 60
M  V30 63 1 20 61
M  V30 64 1 23 62
M  V30 65 1 24 63
M  V30 66 1 26 64
M  V30 67 1 27 65
M  V30 68 1 28 66
M  V30 69 1 31 67
M  V30 70 1 31 68
M  V30 71 1 31 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05562

>  <SMILES>
CC(=O)NC1=CC=CC(=C1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1

>  <SYNONYMS>


$$$$
DB05565
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 -3.8313 -1.629 3.8313 0
M  V30 2 C -3.0636 -0.5946 2.6823 0
M  V30 3 C -1.7639 -0.8611 2.2411 0
M  V30 4 C -3.7522 0.5072 2.2022 0
M  V30 5 O -1.0916 -1.9605 2.7357 0
M  V30 6 C -1.118 -0.0388 1.308 0
M  V30 7 C -3.1312 1.3437 1.2767 0
M  V30 8 N 0.1373 -0.3285 0.9003 0
M  V30 9 C -1.8136 1.0885 0.8167 0
M  V30 10 Cl -4.0493 2.7058 0.7211 0
M  V30 11 C 0.7616 0.4614 -0.0075 0
M  V30 12 C -1.1361 1.9018 -0.1169 0
M  V30 13 C 0.1543 1.591 -0.5299 0
M  V30 14 C 2.1693 0.0706 -0.4302 0
M  V30 15 N 2.2394 -0.8798 -1.5612 0
M  V30 16 C 3.5938 -1.4228 -1.6703 0
M  V30 17 C 1.8395 -0.271 -2.8277 0
M  V30 18 H -4.7624 0.7163 2.5443 0
M  V30 19 H -1.6851 -2.4304 3.3475 0
M  V30 20 H -1.6082 2.7871 -0.5368 0
M  V30 21 H 0.6662 2.2193 -1.2508 0
M  V30 22 H 2.6308 -0.3904 0.4539 0
M  V30 23 H 2.758 0.9746 -0.6375 0
M  V30 24 H 3.8781 -1.9433 -0.7488 0
M  V30 25 H 4.3366 -0.6418 -1.87 0
M  V30 26 H 3.6489 -2.1652 -2.4744 0
M  V30 27 H 2.4443 0.6094 -3.073 0
M  V30 28 H 0.7852 0.0218 -2.8125 0
M  V30 29 H 1.9374 -0.9907 -3.6487 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 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 7 9
M  V30 18 1 12 13
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 14 22
M  V30 24 1 14 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 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05565

>  <SMILES>
CN(C)CC1=CC=C2C(Cl)=CC(Cl)=C(O)C2=N1

>  <SYNONYMS>


$$$$
DB05575
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 1.5892 0.7943 0.4765 0
M  V30 2 C 0.5871 1.4551 0.7265 0
M  V30 3 N -0.6658 0.9693 1.0593 0
M  V30 4 C 0.6732 2.9357 0.6519 0
M  V30 5 C -1.0255 -0.3816 1.2515 0
M  V30 6 C 1.3632 3.5592 -0.3978 0
M  V30 7 C 0.0973 3.7191 1.6624 0
M  V30 8 C -2.3956 -0.6844 1.2607 0
M  V30 9 C -0.0873 -1.4031 1.4722 0
M  V30 10 N 1.4354 4.9114 -0.4711 0
M  V30 11 N 1.9135 2.8209 -1.4331 0
M  V30 12 C 0.1944 5.1021 1.5893 0
M  V30 13 C -2.7949 -1.995 1.4509 0
M  V30 14 C -0.4997 -2.7209 1.6976 0
M  V30 15 C 0.865 5.6459 0.5104 0
M  V30 16 C 2.618 3.4959 -2.4963 0
M  V30 17 N -4.1054 -2.4573 1.5359 0
M  V30 18 C -1.8569 -2.9989 1.6895 0
M  V30 19 C 3.099 2.4756 -3.4976 0
M  V30 20 C -4.0291 -3.9164 1.5461 0
M  V30 21 C -2.5708 -4.3023 1.9493 0
M  V30 22 C 4.4181 2.0141 -3.4772 0
M  V30 23 C 2.2211 1.9381 -4.4439 0
M  V30 24 C -2.0424 -5.4473 1.0826 0
M  V30 25 C -2.4915 -4.6713 3.4358 0
M  V30 26 C 4.8032 1.0635 -4.4099 0
M  V30 27 C 2.7013 0.9906 -5.3336 0
M  V30 28 N 3.9761 0.546 -5.3432 0
M  V30 29 H -1.4279 1.6345 1.0919 0
M  V30 30 H -0.3984 3.2599 2.5132 0
M  V30 31 H -3.1444 0.0852 1.1136 0
M  V30 32 H 0.9781 -1.1931 1.4943 0
M  V30 33 H 2.213 1.8775 -1.1862 0
M  V30 34 H -0.233 5.7394 2.3556 0
M  V30 35 H 0.2347 -3.4968 1.8867 0
M  V30 36 H 0.9705 6.7219 0.4 0
M  V30 37 H 1.9656 4.2133 -3.0107 0
M  V30 38 H 3.4738 4.0584 -2.1022 0
M  V30 39 H -4.8714 -1.9603 1.1053 0
M  V30 40 H -4.7743 -4.3353 2.2314 0
M  V30 41 H -4.2687 -4.2807 0.5389 0
M  V30 42 H 5.1333 2.3812 -2.7485 0
M  V30 43 H 1.181 2.2457 -4.4803 0
M  V30 44 H -2.6519 -6.3486 1.212 0
M  V30 45 H -2.0539 -5.1844 0.0184 0
M  V30 46 H -1.009 -5.7028 1.343 0
M  V30 47 H -2.878 -3.8678 4.0741 0
M  V30 48 H -3.0758 -5.574 3.6467 0
M  V30 49 H -1.4571 -4.8631 3.7439 0
M  V30 50 H 5.8191 0.6797 -4.4289 0
M  V30 51 H 2.0513 0.5485 -6.0831 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 2 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 26 28
M  V30 28 1 12 15
M  V30 29 1 14 18
M  V30 30 1 20 21
M  V30 31 1 27 28
M  V30 32 1 3 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 16 38
M  V30 42 1 17 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 22 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 26 50
M  V30 54 1 27 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05575

>  <SMILES>
CC1(C)CNC2=CC(NC(=O)C3=C(NCC4=CC=NC=C4)N=CC=C3)=CC=C12

>  <SYNONYMS>
Motesanib

$$$$
DB05585
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 -2.5378 3.4908 2.4584 0
M  V30 2 C -2.156 2.3083 1.889 0
M  V30 3 C -3.9342 3.75 2.5272 0
M  V30 4 C -3.0043 1.3413 1.3553 0
M  V30 5 C -0.7789 2.0917 1.8568 0
M  V30 6 C -2.4743 0.1689 0.7988 0
M  V30 7 C -0.2521 0.9215 1.2999 0
M  V30 8 C -1.0909 -0.0654 0.7633 0
M  V30 9 N -0.5678 -1.2479 0.186 0
M  V30 10 C 0.7184 -1.3905 -0.4076 0
M  V30 11 C -1.0527 -2.483 0.8124 0
M  V30 12 N 1.5204 -2.3717 0.0637 0
M  V30 13 C 1.1393 -0.5341 -1.4521 0
M  V30 14 C 2.7512 -2.4786 -0.4533 0
M  V30 15 C 2.4514 -0.7377 -1.9008 0
M  V30 16 C 0.3534 0.468 -2.0854 0
M  V30 17 N 3.2537 -1.6822 -1.405 0
M  V30 18 C 3.6492 -3.5338 0.1116 0
M  V30 19 C 2.9507 0.07 -2.9159 0
M  V30 20 C 0.8731 1.2644 -3.104 0
M  V30 21 C 2.181 1.068 -3.5173 0
M  V30 22 H -4.3734 3.814 1.5262 0
M  V30 23 H -4.0706 4.7211 3.013 0
M  V30 24 H -4.4463 2.9981 3.137 0
M  V30 25 H -4.0817 1.4658 1.3471 0
M  V30 26 H -0.1053 2.838 2.2707 0
M  V30 27 H -3.1606 -0.553 0.3632 0
M  V30 28 H 0.8265 0.7846 1.3072 0
M  V30 29 H -2.134 -2.4684 0.9879 0
M  V30 30 H -0.8729 -3.3534 0.1686 0
M  V30 31 H -0.5612 -2.6523 1.7784 0
M  V30 32 H -0.6803 0.6243 -1.7874 0
M  V30 33 H 3.0653 -4.3929 0.456 0
M  V30 34 H 4.3576 -3.883 -0.6457 0
M  V30 35 H 4.2096 -3.126 0.9579 0
M  V30 36 H 3.9726 -0.0867 -3.2552 0
M  V30 37 H 0.2562 2.0289 -3.5689 0
M  V30 38 H 2.605 1.6789 -4.3098 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 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 2 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 7 8
M  V30 22 1 15 17
M  V30 23 2 20 21
M  V30 24 1 3 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 11 31
M  V30 34 1 16 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05585

>  <SMILES>
COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=C1C=CC=C2

>  <SYNONYMS>
Verubulin

$$$$
DB05586
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4452 0.8027 -1.2042 0
M  V30 2 C 1.0383 0.2823 -0.17 0
M  V30 3 N -0.1924 0.5568 0.3852 0
M  V30 4 C 1.8078 -0.706 0.6031 0
M  V30 5 C -1.1619 1.4481 -0.2231 0 CFG=1
M  V30 6 N 1.3019 -1.2669 1.7256 0
M  V30 7 C 3.1136 -1.203 0.3181 0
M  V30 8 C -2.0091 0.7166 -1.2897 0 CFG=2
M  V30 9 C -2.1217 2.0714 0.8243 0
M  V30 10 N 2.2774 -2.0961 2.1362 0
M  V30 11 C 3.3871 -2.1066 1.3382 0
M  V30 12 C 4.0854 -0.9912 -0.6787 0
M  V30 13 C -2.9441 1.758 -1.9276 0
M  V30 14 C -2.9017 -0.328 -0.5964 0
M  V30 15 N -3.549 1.8235 0.4992 0 CFG=1
M  V30 16 C 4.586 -2.8211 1.4263 0
M  V30 17 C 5.2933 -1.6957 -0.6111 0
M  V30 18 C -3.8352 2.3823 -0.8406 0
M  V30 19 C -3.7739 0.362 0.4639 0
M  V30 20 C 5.537 -2.5956 0.426 0
M  V30 21 H -0.4177 0.0232 1.2218 0
M  V30 22 H -0.6035 2.2566 -0.7129 0
M  V30 23 H -1.3794 0.2424 -2.0499 0
M  V30 24 H -1.9501 3.1545 0.8756 0
M  V30 25 H -1.9104 1.6975 1.8344 0
M  V30 26 H 2.1252 -2.6368 2.9799 0
M  V30 27 H 3.9025 -0.2911 -1.4902 0
M  V30 28 H -2.3563 2.5386 -2.4246 0
M  V30 29 H -3.5682 1.2838 -2.6944 0
M  V30 30 H -3.5409 -0.8218 -1.3383 0
M  V30 31 H -2.2913 -1.1098 -0.1304 0
M  V30 32 H 4.7788 -3.5218 2.2321 0
M  V30 33 H 6.0481 -1.5367 -1.3778 0
M  V30 34 H -3.6971 3.4707 -0.8241 0
M  V30 35 H -4.8925 2.225 -1.0881 0
M  V30 36 H -3.5701 -0.0671 1.453 0
M  V30 37 H -4.8335 0.1556 0.268 0
M  V30 38 H 6.4836 -3.1312 0.4572 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 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 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 2 16 20
M  V30 20 1 10 11
M  V30 21 1 15 18
M  V30 22 1 15 19
M  V30 23 1 17 20
M  V30 24 1 3 21
M  V30 25 1 5 22
M  V30 26 1 8 23
M  V30 27 1 9 24
M  V30 28 1 9 25
M  V30 29 1 10 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 14 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 18 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05586

>  <SMILES>
[H]N([C@@H]1CN2CCC1CC2)C(=O)C1=NN([H])C2=CC=CC=C12

>  <SYNONYMS>


$$$$
DB05590
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 O -4.3513 -0.79 3.9551 0
M  V30 2 C -4.562 0.4152 3.8033 0
M  V30 3 N -5.8297 0.9671 4.0023 0
M  V30 4 C -3.4405 1.3801 3.3886 0
M  V30 5 C -6.168 2.3748 3.8543 0
M  V30 6 C -6.9296 0.0871 4.367 0
M  V30 7 O -2.2182 0.693 3.1571 0
M  V30 8 C -1.1514 1.4397 2.7414 0
M  V30 9 C -0.0136 0.697 2.418 0
M  V30 10 C -1.1121 2.8273 2.628 0
M  V30 11 C 1.1618 1.3211 1.9711 0
M  V30 12 C 0.0578 3.4621 2.1987 0
M  V30 13 C 1.2045 2.721 1.8804 0
M  V30 14 C 2.3735 0.4735 1.6654 0
M  V30 15 C 2.4351 3.4426 1.3904 0
M  V30 16 C 3.4392 1.1798 0.798 0 CFG=2
M  V30 17 C 3.6946 2.573 1.3968 0
M  V30 18 N 3.0867 1.3241 -0.6294 0
M  V30 19 C 3.0466 0.035 -1.3501 0
M  V30 20 C 2.6933 0.2834 -2.838 0 CFG=2
M  V30 21 O 1.4965 1.067 -2.9079 0
M  V30 22 C 2.5294 -1.0145 -3.5982 0
M  V30 23 C 1.2831 -1.6559 -3.6917 0
M  V30 24 C 3.6444 -1.6229 -4.1931 0
M  V30 25 C 1.1382 -2.8756 -4.3723 0
M  V30 26 C 3.5166 -2.8389 -4.8671 0
M  V30 27 C 2.2703 -3.4565 -4.9494 0
M  V30 28 C -0.2166 -3.5342 -4.4494 0
M  V30 29 O 2.1392 -4.6522 -5.5971 0
M  V30 30 C -0.3723 -4.6551 -3.4275 0
M  V30 31 O -1.697 -5.1773 -3.4904 0
M  V30 32 H -3.7575 1.8817 2.4666 0
M  V30 33 H -3.3091 2.0971 4.2075 0
M  V30 34 H -5.3023 3.0027 3.6435 0
M  V30 35 H -6.8837 2.4755 3.0329 0
M  V30 36 H -6.6313 2.7237 4.7823 0
M  V30 37 H -6.6207 -0.9569 4.4569 0
M  V30 38 H -7.7052 0.1588 3.5985 0
M  V30 39 H -7.3386 0.4161 5.3271 0
M  V30 40 H -0.0517 -0.3867 2.5133 0
M  V30 41 H -1.9678 3.4484 2.867 0
M  V30 42 H 0.0701 4.5467 2.1119 0
M  V30 43 H 2.064 -0.4725 1.2095 0
M  V30 44 H 2.8334 0.2118 2.6284 0
M  V30 45 H 2.2397 3.8023 0.3725 0
M  V30 46 H 2.6183 4.324 2.0172 0
M  V30 47 H 4.3745 0.609 0.8634 0
M  V30 48 H 4.0461 2.4552 2.431 0
M  V30 49 H 4.4988 3.0882 0.857 0
M  V30 50 H 3.7794 1.926 -1.0786 0
M  V30 51 H 2.2724 -0.6045 -0.9135 0
M  V30 52 H 4.0091 -0.4838 -1.2722 0
M  V30 53 H 3.4797 0.8838 -3.3118 0
M  V30 54 H 1.4925 1.5868 -2.0779 0
M  V30 55 H 0.4104 -1.191 -3.2327 0
M  V30 56 H 4.6229 -1.1513 -4.1357 0
M  V30 57 H 4.3964 -3.2887 -5.3163 0
M  V30 58 H -0.3935 -3.9186 -5.4621 0
M  V30 59 H -1.0088 -2.7888 -4.2986 0
M  V30 60 H 2.9829 -4.8695 -6.025 0
M  V30 61 H 0.3298 -5.4723 -3.6216 0
M  V30 62 H -0.1991 -4.2844 -2.4112 0
M  V30 63 H -1.7499 -5.8849 -2.8258 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 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 1 14 16
M  V30 16 1 15 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 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 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 12 13
M  V30 32 1 16 17
M  V30 33 1 26 27
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 5 35
M  V30 38 1 5 36
M  V30 39 1 6 37
M  V30 40 1 6 38
M  V30 41 1 6 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 12 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 15 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 19 51
M  V30 54 1 19 52
M  V30 55 1 20 53
M  V30 56 1 21 54
M  V30 57 1 23 55
M  V30 58 1 24 56
M  V30 59 1 26 57
M  V30 60 1 28 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 65 1 31 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <DATABASE_ID>
DB05590

>  <SMILES>
CN(C)C(=O)COC1=CC=C2CC[C@@H](CC2=C1)NC[C@H](O)C1=CC=C(O)C(CCO)=C1

>  <SYNONYMS>
Bedoradrine

$$$$
