DB02237
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 89 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5322 2.1566 -2.6364 0
M  V30 2 C 8.4259 1.9103 -3.1141 0
M  V30 3 C 7.3611 1.1259 -2.3719 0 CFG=2
M  V30 4 O 6.6901 0.2607 -3.2746 0
M  V30 5 C 6.4167 2.1219 -1.6846 0 CFG=1
M  V30 6 O 5.6915 2.8305 -2.7062 0
M  V30 7 C 5.4311 1.4476 -0.6886 0 CFG=2
M  V30 8 O 4.3524 0.8406 -1.4275 0
M  V30 9 C 4.7753 2.4841 0.256 0 CFG=2
M  V30 10 C 4.3639 -0.5864 -1.4159 0 CFG=1
M  V30 11 O 4.2798 3.6086 -0.4951 0
M  V30 12 C 5.7257 3.0032 1.3398 0
M  V30 13 O 3.8875 -1.0778 -0.1575 0
M  V30 14 C 3.5139 -1.1347 -2.5789 0 CFG=2
M  V30 15 O 5.008 3.9138 2.177 0
M  V30 16 C 2.5086 -0.7408 0.0949 0 CFG=1
M  V30 17 O 3.9415 -0.6275 -3.852 0
M  V30 18 C 2.0409 -0.7854 -2.3694 0 CFG=2
M  V30 19 C 1.5715 -1.2886 -0.9971 0 CFG=2
M  V30 20 C 2.1585 -1.3173 1.4739 0
M  V30 21 O 1.2854 -1.3953 -3.4323 0
M  V30 22 O 0.2414 -0.8077 -0.7586 0
M  V30 23 O 2.3522 -2.732 1.4897 0
M  V30 24 C -0.774 -1.7706 -1.0543 0 CFG=1
M  V30 25 O -1.3166 -2.2852 0.1641 0
M  V30 26 C -1.8739 -1.1256 -1.916 0 CFG=2
M  V30 27 C -1.9616 -1.2686 0.963 0 CFG=1
M  V30 28 O -1.3313 -0.5559 -3.1211 0
M  V30 29 C -2.6021 -0.0478 -1.1132 0 CFG=2
M  V30 30 C -3.1393 -0.6409 0.1976 0 CFG=2
M  V30 31 C -2.3961 -1.9359 2.2716 0
M  V30 32 O -3.6808 0.4686 -1.9132 0
M  V30 33 O -3.7354 0.4187 0.9532 0
M  V30 34 O -1.2532 -2.4755 2.9419 0
M  V30 35 C -5.1366 0.2291 1.1981 0 CFG=1
M  V30 36 O -5.3383 -0.966 1.9562 0
M  V30 37 C -5.6771 1.4781 1.9363 0 CFG=2
M  V30 38 C -6.7137 -1.235 2.2961 0 CFG=1
M  V30 39 O -4.9152 1.7651 3.1192 0
M  V30 40 C -7.1537 1.2793 2.3071 0 CFG=2
M  V30 41 C -7.3516 -0.0539 3.0467 0 CFG=2
M  V30 42 C -7.5065 -1.7065 1.0682 0
M  V30 43 O -7.9751 1.3167 1.14 0
M  V30 44 O -6.7248 0.0636 4.3375 0
M  V30 45 O -6.9322 -2.9158 0.5672 0
M  V30 46 H 8.1267 2.3166 -4.0957 0
M  V30 47 H 7.8691 0.5037 -1.6271 0
M  V30 48 H 5.9079 0.7444 -3.6204 0
M  V30 49 H 7.0285 2.8592 -1.1535 0
M  V30 50 H 4.9153 3.2297 -2.2506 0
M  V30 51 H 5.9523 0.703 -0.0733 0
M  V30 52 H 3.8955 2.0432 0.7377 0
M  V30 53 H 5.3896 -0.9468 -1.5414 0
M  V30 54 H 4.0933 4.3042 0.1699 0
M  V30 55 H 6.1281 2.1935 1.9562 0
M  V30 56 H 6.5554 3.5691 0.9083 0
M  V30 57 H 3.6198 -2.2261 -2.6208 0
M  V30 58 H 4.4708 3.388 2.7967 0
M  V30 59 H 2.4039 0.3486 0.1629 0
M  V30 60 H 3.2299 -0.8816 -4.4736 0
M  V30 61 H 1.8816 0.2955 -2.4699 0
M  V30 62 H 1.6021 -2.3862 -0.9836 0
M  V30 63 H 2.8154 -0.8932 2.2409 0
M  V30 64 H 1.1238 -1.1048 1.7534 0
M  V30 65 H 0.3887 -0.9883 -3.4068 0
M  V30 66 H 3.2788 -2.8751 1.2185 0
M  V30 67 H -0.3627 -2.6164 -1.6171 0
M  V30 68 H -2.5951 -1.8929 -2.2243 0
M  V30 69 H -1.2211 -0.5012 1.2238 0
M  V30 70 H -2.0675 -0.0284 -3.4963 0
M  V30 71 H -1.9398 0.8056 -0.9205 0
M  V30 72 H -3.8792 -1.4137 -0.0528 0
M  V30 73 H -2.8709 -1.2234 2.9515 0
M  V30 74 H -3.0833 -2.7667 2.0819 0
M  V30 75 H -4.0244 1.2376 -1.4203 0
M  V30 76 H -0.7253 -2.932 2.2566 0
M  V30 77 H -5.6342 0.1381 0.226 0
M  V30 78 H -5.5611 2.3468 1.2783 0
M  V30 79 H -6.6521 -2.086 2.9865 0
M  V30 80 H -5.0976 1.041 3.755 0
M  V30 81 H -7.4714 2.0932 2.9714 0
M  V30 82 H -8.4186 -0.2421 3.2116 0
M  V30 83 H -8.5475 -1.9163 1.3319 0
M  V30 84 H -7.4958 -0.9886 0.2464 0
M  V30 85 H -8.1042 2.2569 0.9108 0
M  V30 86 H -6.9113 -0.7539 4.8354 0
M  V30 87 H -5.964 -2.8119 0.6116 0
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 5 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 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 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 18 19
M  V30 46 1 29 30
M  V30 47 1 40 41
M  V30 48 1 2 46
M  V30 49 1 3 47
M  V30 50 1 4 48
M  V30 51 1 5 49
M  V30 52 1 6 50
M  V30 53 1 7 51
M  V30 54 1 9 52
M  V30 55 1 10 53
M  V30 56 1 11 54
M  V30 57 1 12 55
M  V30 58 1 12 56
M  V30 59 1 14 57
M  V30 60 1 15 58
M  V30 61 1 16 59
M  V30 62 1 17 60
M  V30 63 1 18 61
M  V30 64 1 19 62
M  V30 65 1 20 63
M  V30 66 1 20 64
M  V30 67 1 21 65
M  V30 68 1 23 66
M  V30 69 1 24 67
M  V30 70 1 26 68
M  V30 71 1 27 69
M  V30 72 1 28 70
M  V30 73 1 29 71
M  V30 74 1 30 72
M  V30 75 1 31 73
M  V30 76 1 31 74
M  V30 77 1 32 75
M  V30 78 1 34 76
M  V30 79 1 35 77
M  V30 80 1 37 78
M  V30 81 1 38 79
M  V30 82 1 39 80
M  V30 83 1 40 81
M  V30 84 1 41 82
M  V30 85 1 42 83
M  V30 86 1 42 84
M  V30 87 1 43 85
M  V30 88 1 44 86
M  V30 89 1 45 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(19 3 5 7 9 10 14 16 18 19 24 26 27 29 30 35 37 38 40 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
123966

>  <DATABASE_ID>
DB02237

>  <SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

$$$$
DB01922
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6771 -0.2394 0.1596 0
M  V30 2 C 1.6051 -0.6025 -1.2258 0 CFG=2
M  V30 3 C 0.3799 0.0457 0.7365 0 CFG=1
M  V30 4 O 1.0404 0.4682 -1.9864 0
M  V30 5 C 0.761 -1.8797 -1.3862 0 CFG=2
M  V30 6 C -0.5288 -1.1989 0.6605 0 CFG=2
M  V30 7 C 0.6596 0.5118 2.1682 0
M  V30 8 C 1.9801 1.5339 -2.2568 0 CFG=1
M  V30 9 O 0.6592 -2.3019 -2.7523 0
M  V30 10 C -0.6319 -1.6415 -0.808 0 CFG=2
M  V30 11 O -1.8727 -0.953 1.1019 0
M  V30 12 O 1.2346 -0.5478 2.9407 0
M  V30 13 C 2.8383 1.1346 -3.4683 0 CFG=2
M  V30 14 C 1.1577 2.8239 -2.4754 0 CFG=2
M  V30 15 O -1.3928 -2.8623 -0.9023 0
M  V30 16 C -2.1989 -1.5987 2.34 0 CFG=1
M  V30 17 O 4.1271 0.6734 -3.0138 0
M  V30 18 C 3.0511 2.2674 -4.4663 0 CFG=1
M  V30 19 N 0.7847 3.056 -3.8911 0
M  V30 20 C 1.873 4.0657 -1.9012 0
M  V30 21 O -1.7824 -0.7716 3.4211 0
M  V30 22 C -3.7235 -1.8556 2.3987 0 CFG=2
M  V30 23 O 3.8053 1.7377 -5.5533 0
M  V30 24 C 1.6619 2.8209 -4.8136 0
M  V30 25 O 0.9842 5.1805 -1.8525 0
M  V30 26 C -2.0266 -1.3179 4.7277 0 CFG=1
M  V30 27 O -4.4783 -0.6545 2.1851 0
M  V30 28 C -4.0933 -2.4713 3.7588 0 CFG=2
M  V30 29 N 1.3085 3.1087 -6.1099 0
M  V30 30 C -3.5214 -1.634 4.9164 0 CFG=2
M  V30 31 C -1.0849 -2.4899 5.0399 0
M  V30 32 O -3.6138 -3.8141 3.8513 0
M  V30 33 O 2.297 3.2285 -7.0732 0
M  V30 34 O -4.2537 -0.3943 4.9631 0
M  V30 35 O 0.2664 -2.0317 5.0965 0
M  V30 36 H 2.6183 -0.8206 -1.5773 0
M  V30 37 H -0.0796 0.8888 0.2056 0
M  V30 38 H 1.2381 -2.703 -0.8399 0
M  V30 39 H -0.0769 -2.0279 1.2212 0
M  V30 40 H 1.3836 1.3344 2.1655 0
M  V30 41 H -0.2423 0.8729 2.6645 0
M  V30 42 H 2.6042 1.6596 -1.3628 0
M  V30 43 H -0.084 -2.9365 -2.7658 0
M  V30 44 H -1.1817 -0.9048 -1.4073 0
M  V30 45 H 2.0727 -0.7655 2.486 0
M  V30 46 H 2.3862 0.2766 -3.9836 0
M  V30 47 H 0.2063 2.724 -1.936 0
M  V30 48 H -2.2886 -2.6182 -0.5979 0
M  V30 49 H -1.6908 -2.568 2.3813 0
M  V30 50 H 4.6357 0.5223 -3.8371 0
M  V30 51 H 3.6578 3.0685 -4.0339 0
M  V30 52 H 2.7395 4.3548 -2.5008 0
M  V30 53 H 2.207 3.8737 -0.8763 0
M  V30 54 H -3.9926 -2.5377 1.5843 0
M  V30 55 H 3.6401 2.3615 -6.2892 0
M  V30 56 H 1.4966 5.9466 -1.5452 0
M  V30 57 H -1.7609 -0.5015 5.4113 0
M  V30 58 H -4.2716 -0.0616 2.9379 0
M  V30 59 H -5.1861 -2.4959 3.857 0
M  V30 60 H 0.4158 3.5804 -6.2462 0
M  V30 61 H -3.6814 -2.1465 5.8717 0
M  V30 62 H -1.3218 -2.9232 6.0165 0
M  V30 63 H -1.1217 -3.2873 4.296 0
M  V30 64 H -4.2167 -4.3703 3.3228 0
M  V30 65 H 1.8716 2.8647 -7.8762 0
M  V30 66 H -3.912 0.1222 5.716 0
M  V30 67 H 0.4313 -1.4659 4.3066 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 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 6 10
M  V30 36 2 19 24
M  V30 37 1 28 30
M  V30 38 1 2 36
M  V30 39 1 3 37
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 7 40
M  V30 43 1 7 41
M  V30 44 1 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 14 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 17 50
M  V30 53 1 18 51
M  V30 54 1 20 52
M  V30 55 1 20 53
M  V30 56 1 22 54
M  V30 57 1 23 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 69 1 35 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 2 3 5 6 8 10 13 14 16 18 22 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448828

>  <DATABASE_ID>
DB01922

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)N=C(NO)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

$$$$
DB01780
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 104 107 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3009 -2.9454 0.0 0
M  V30 2 C -4.8473 -2.6617 -1.0588 0
M  V30 3 O -4.3313 -1.8434 -2.0147 0
M  V30 4 C -6.1975 -3.1555 -1.4767 0
M  V30 5 C -2.9998 -1.3371 -1.7458 0 CFG=2
M  V30 6 C -3.093 -0.0497 -0.9157 0 CFG=1
M  V30 7 C -2.3193 -1.0233 -3.085 0 CFG=2
M  V30 8 O -3.7056 -0.2655 0.3648 0
M  V30 9 C -1.6968 0.5828 -0.7554 0 CFG=2
M  V30 10 O -2.2011 -2.2285 -3.8465 0
M  V30 11 C -0.9464 -0.3804 -2.8163 0 CFG=2
M  V30 12 O -1.0764 0.8114 -2.0226 0
M  V30 13 O -0.8821 -0.2515 0.0841 0
M  V30 14 C -0.1917 -0.0325 -4.1096 0
M  V30 15 C -0.0097 0.4974 0.9543 0 CFG=2
M  V30 16 O -1.0583 0.6502 -5.0213 0
M  V30 17 C 1.2607 -0.3059 1.2494 0
M  V30 18 C -0.8647 1.0587 2.1445 0 CFG=2
M  V30 19 C -0.4327 1.2911 -6.144 0
M  V30 20 C 1.5704 -1.5917 0.9305 0
M  V30 21 C 2.5003 0.4097 1.8217 0 CFG=1
M  V30 22 O -0.5903 2.4559 2.3548 0
M  V30 23 C -0.9409 0.2725 3.4841 0 CFG=1
M  V30 24 C 0.1711 2.6317 -5.7627 0
M  V30 25 C -1.5728 1.5566 -7.1396 0
M  V30 26 C 0.613 0.3966 -6.8282 0
M  V30 27 C 0.7056 -2.6696 0.2891 0 CFG=1
M  V30 28 C 3.0233 -1.9013 1.2125 0
M  V30 29 C 2.3205 1.2429 3.0818 0
M  V30 30 C 3.4876 -0.7701 2.1168 0 CFG=2
M  V30 31 C 3.0951 1.3065 0.7124 0
M  V30 32 C 0.418 -0.0292 4.1722 0 CFG=1
M  V30 33 C -1.9854 0.9577 4.3849 0
M  V30 34 C 0.0113 3.2896 -4.6049 0
M  V30 35 C 1.4649 -3.8613 -0.3474 0
M  V30 36 C -0.2982 -3.2189 1.3077 0
M  V30 37 C 1.441 1.0754 4.0887 0
M  V30 38 O 3.4535 -1.2768 3.4597 0
M  V30 39 C 0.3965 -0.2996 5.6813 0
M  V30 40 O 2.4587 -3.4388 -1.2997 0
M  V30 41 C 1.5329 1.8343 5.4062 0 CFG=2
M  V30 42 C 0.6028 1.0564 6.345 0
M  V30 43 C 2.0274 -3.1627 -2.5557 0
M  V30 44 C 1.1445 3.317 5.3296 0
M  V30 45 O 0.8774 -3.2533 -2.9576 0
M  V30 46 C 3.1782 -2.7073 -3.3995 0
M  V30 47 O 2.1488 4.0432 4.6142 0
M  V30 48 C 1.791 5.4113 4.4624 0
M  V30 49 H -6.8881 -2.3133 -1.5666 0
M  V30 50 H -6.1188 -3.6924 -2.4254 0
M  V30 51 H -6.5814 -3.845 -0.7194 0
M  V30 52 H -2.4256 -2.1154 -1.2255 0
M  V30 53 H -3.7431 0.6566 -1.4472 0
M  V30 54 H -2.9712 -0.3445 -3.6495 0
M  V30 55 H -3.5079 -1.1865 0.636 0
M  V30 56 H -1.8344 1.5673 -0.2941 0
M  V30 57 H -1.9704 -1.9673 -4.7556 0
M  V30 58 H -0.3038 -1.0755 -2.2723 0
M  V30 59 H 0.6774 0.5889 -3.8685 0
M  V30 60 H 0.153 -0.9573 -4.5838 0
M  V30 61 H 0.3358 1.3576 0.3651 0
M  V30 62 H -1.9042 1.0754 1.7995 0
M  V30 63 H 0.3594 2.5545 2.5345 0
M  V30 64 H -1.3715 -0.7097 3.2442 0
M  V30 65 H 0.7747 3.1109 -6.5324 0
M  V30 66 H -2.358 2.1739 -6.6856 0
M  V30 67 H -2.0548 0.6168 -7.4346 0
M  V30 68 H -1.2202 2.0612 -8.0461 0
M  V30 69 H 0.1978 -0.5946 -7.0429 0
M  V30 70 H 0.9627 0.8333 -7.7707 0
M  V30 71 H 1.4937 0.2444 -6.1939 0
M  V30 72 H 0.1507 -2.2137 -0.53 0
M  V30 73 H 3.1425 -2.8748 1.6982 0
M  V30 74 H 3.5924 -1.8851 0.2776 0
M  V30 75 H 3.0796 2.0164 3.2226 0
M  V30 76 H 4.5308 -0.5051 1.9109 0
M  V30 77 H 2.4612 2.1786 0.5133 0
M  V30 78 H 4.0834 1.6866 0.9988 0
M  V30 79 H 3.2182 0.7628 -0.2317 0
M  V30 80 H 0.807 -0.9461 3.717 0
M  V30 81 H -1.6702 1.9574 4.6934 0
M  V30 82 H -2.9369 1.0688 3.8514 0
M  V30 83 H -2.2054 0.3666 5.2779 0
M  V30 84 H -0.5996 2.8902 -3.8004 0
M  V30 85 H 0.4793 4.2549 -4.4415 0
M  V30 86 H 1.9889 -4.4413 0.4208 0
M  V30 87 H 0.7644 -4.5572 -0.827 0
M  V30 88 H 0.2121 -3.6902 2.1552 0
M  V30 89 H -0.949 -3.9694 0.8456 0
M  V30 90 H -0.9451 -2.4302 1.7022 0
M  V30 91 H 3.6131 -0.5295 4.0605 0
M  V30 92 H -0.5077 -0.8086 6.0261 0
M  V30 93 H 1.2406 -0.9523 5.9452 0
M  V30 94 H 2.5648 1.7478 5.7731 0
M  V30 95 H -0.3527 1.5706 6.4882 0
M  V30 96 H 1.0475 0.9442 7.3402 0
M  V30 97 H 0.1765 3.4442 4.8328 0
M  V30 98 H 1.0721 3.731 6.3427 0
M  V30 99 H 3.6089 -1.796 -2.9764 0
M  V30 100 H 3.9302 -3.4978 -3.4598 0
M  V30 101 H 2.8216 -2.4869 -4.4099 0
M  V30 102 H 2.5953 5.9191 3.9236 0
M  V30 103 H 1.6698 5.887 5.4404 0
M  V30 104 H 0.8688 5.5029 3.8805 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 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 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 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 1 21 30
M  V30 30 1 21 31
M  V30 31 1 23 32
M  V30 32 1 23 33
M  V30 33 2 24 34
M  V30 34 1 27 35
M  V30 35 1 27 36
M  V30 36 2 29 37
M  V30 37 1 30 38
M  V30 38 1 32 39
M  V30 39 1 35 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 2 43 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 47 48
M  V30 48 1 11 12
M  V30 49 1 28 30
M  V30 50 1 32 37
M  V30 51 1 41 42
M  V30 52 1 4 49
M  V30 53 1 4 50
M  V30 54 1 4 51
M  V30 55 1 5 52
M  V30 56 1 6 53
M  V30 57 1 7 54
M  V30 58 1 8 55
M  V30 59 1 9 56
M  V30 60 1 10 57
M  V30 61 1 11 58
M  V30 62 1 14 59
M  V30 63 1 14 60
M  V30 64 1 15 61
M  V30 65 1 18 62
M  V30 66 1 22 63
M  V30 67 1 23 64
M  V30 68 1 24 65
M  V30 69 1 25 66
M  V30 70 1 25 67
M  V30 71 1 25 68
M  V30 72 1 26 69
M  V30 73 1 26 70
M  V30 74 1 26 71
M  V30 75 1 27 72
M  V30 76 1 28 73
M  V30 77 1 28 74
M  V30 78 1 29 75
M  V30 79 1 30 76
M  V30 80 1 31 77
M  V30 81 1 31 78
M  V30 82 1 31 79
M  V30 83 1 32 80
M  V30 84 1 33 81
M  V30 85 1 33 82
M  V30 86 1 33 83
M  V30 87 1 34 84
M  V30 88 1 34 85
M  V30 89 1 35 86
M  V30 90 1 35 87
M  V30 91 1 36 88
M  V30 92 1 36 89
M  V30 93 1 36 90
M  V30 94 1 38 91
M  V30 95 1 39 92
M  V30 96 1 39 93
M  V30 97 1 41 94
M  V30 98 1 42 95
M  V30 99 1 42 96
M  V30 100 1 44 97
M  V30 101 1 44 98
M  V30 102 1 46 99
M  V30 103 1 46 100
M  V30 104 1 46 101
M  V30 105 1 48 102
M  V30 106 1 48 103
M  V30 107 1 48 104
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(13 5 6 7 9 11 15 18 21 23 27 30 32 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447573

>  <DATABASE_ID>
DB01780

>  <SMILES>
[H]\C1=C2/[C@@]([H])(COC)CC[C@@]2([H])[C@@]([H])(C)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(C)(C)C=C)[C@@]([H])(O)[C@]([H])(OC(C)=O)[C@@]2([H])O)C2=C(C[C@]([H])(O)[C@]12C)[C@]([H])(C)COC(C)=O

$$$$
DB02009
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 96 101 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1893 1.5139 0.0796 0
M  V30 2 C -3.4353 0.39 0.507 0
M  V30 3 N -4.7277 -0.1108 0.5874 0
M  V30 4 C -2.3556 -0.6282 0.9678 0 CFG=1
M  V30 5 C -5.942 0.6398 0.2299 0
M  V30 6 N -0.9779 -0.3797 0.442 0
M  V30 7 C -2.3644 -0.7533 2.5152 0
M  V30 8 C -6.0931 1.8923 1.1078 0
M  V30 9 C -5.9331 1.0288 -1.2566 0
M  V30 10 C -7.156 -0.2744 0.4817 0
M  V30 11 C -0.3696 0.7765 1.135 0
M  V30 12 C -0.9609 -0.2198 -1.0299 0
M  V30 13 N -1.7292 0.3764 3.2193 0
M  V30 14 C -0.3811 0.6138 2.6734 0
M  V30 15 C 0.4535 -0.4947 -1.5931 0 CFG=1
M  V30 16 C -1.712 0.1376 4.6716 0
M  V30 17 O 0.9393 -1.7308 -1.0451 0
M  V30 18 C 0.4488 -0.5648 -3.1259 0
M  V30 19 C -1.3635 1.3547 5.459 0
M  V30 20 C 1.7321 -1.139 -3.7644 0 CFG=2
M  V30 21 O -2.3659 2.2595 5.6638 0
M  V30 22 C -0.2048 1.7846 6.076 0
M  V30 23 C 2.9703 -0.3823 -3.2906 0
M  V30 24 C 1.674 -1.0835 -5.3045 0
M  V30 25 C -1.8416 3.2798 6.3958 0
M  V30 26 C -0.504 3.0336 6.6807 0
M  V30 27 O 3.4933 0.5199 -3.9358 0
M  V30 28 N 3.4304 -0.8061 -2.0683 0
M  V30 29 C 0.634 -1.9984 -5.9093 0
M  V30 30 C -2.5331 4.4151 6.811 0
M  V30 31 C 0.2071 3.9821 7.4368 0
M  V30 32 C 4.5754 -0.2164 -1.4058 0 CFG=2
M  V30 33 C 0.815 -3.3881 -5.8972 0
M  V30 34 C -0.5276 -1.4701 -6.4881 0
M  V30 35 C -1.8087 5.3477 7.5608 0
M  V30 36 C -0.462 5.1365 7.8697 0
M  V30 37 C 5.8404 -1.0031 -1.6207 0
M  V30 38 C 4.4439 -0.2748 0.1464 0 CFG=2
M  V30 39 C -0.1495 -4.2323 -6.4493 0
M  V30 40 C -1.4912 -2.3159 -7.0397 0
M  V30 41 C 6.57 -1.1159 -0.431 0
M  V30 42 C 6.3355 -1.5295 -2.805 0
M  V30 43 O 3.8053 0.8896 0.6687 0
M  V30 44 C 5.8767 -0.4183 0.6939 0
M  V30 45 C -1.3024 -3.6964 -7.0196 0
M  V30 46 C 7.7941 -1.7642 -0.398 0
M  V30 47 C 7.5625 -2.1952 -2.7796 0
M  V30 48 C 8.2859 -2.3134 -1.5835 0
M  V30 49 H -4.8521 -1.0559 0.9239 0
M  V30 50 H -2.6656 -1.6059 0.5726 0
M  V30 51 H -3.3994 -0.852 2.8648 0
M  V30 52 H -1.8489 -1.6865 2.7831 0
M  V30 53 H -5.2937 2.6184 0.9291 0
M  V30 54 H -7.0436 2.4009 0.9107 0
M  V30 55 H -6.0649 1.6317 2.1722 0
M  V30 56 H -6.8784 1.5011 -1.547 0
M  V30 57 H -5.132 1.7364 -1.4921 0
M  V30 58 H -5.7875 0.1478 -1.8921 0
M  V30 59 H -7.2065 -0.583 1.5326 0
M  V30 60 H -7.0944 -1.1873 -0.1221 0
M  V30 61 H -8.0966 0.2299 0.2339 0
M  V30 62 H -0.8668 1.7158 0.8671 0
M  V30 63 H 0.6784 0.8782 0.8327 0
M  V30 64 H -1.3058 0.7675 -1.3554 0
M  V30 65 H -1.6378 -0.9686 -1.4613 0
M  V30 66 H 0.0435 1.5291 3.101 0
M  V30 67 H 0.2891 -0.2135 2.9434 0
M  V30 68 H 1.1336 0.2992 -1.2678 0
M  V30 69 H -1.0249 -0.6796 4.9261 0
M  V30 70 H -2.7096 -0.1821 5.0012 0
M  V30 71 H 0.5377 -1.7568 -0.15 0
M  V30 72 H 0.2475 0.4391 -3.5209 0
M  V30 73 H -0.39 -1.1999 -3.4366 0
M  V30 74 H 1.8449 -2.1872 -3.4568 0
M  V30 75 H 0.7412 1.264 6.083 0
M  V30 76 H 1.4992 -0.0517 -5.6381 0
M  V30 77 H 2.6497 -1.362 -5.7261 0
M  V30 78 H 2.8964 -1.5249 -1.5842 0
M  V30 79 H -3.576 4.5619 6.5591 0
M  V30 80 H 1.2537 3.8297 7.6812 0
M  V30 81 H 4.7123 0.8172 -1.7453 0
M  V30 82 H 1.7116 -3.8209 -5.4594 0
M  V30 83 H -0.6895 -0.3947 -6.5128 0
M  V30 84 H -2.3035 6.2529 7.9065 0
M  V30 85 H 0.077 5.8796 8.4535 0
M  V30 86 H 3.8472 -1.1462 0.4488 0
M  V30 87 H 6.0E-4 -5.3085 -6.4363 0
M  V30 88 H -2.3882 -1.8963 -7.4873 0
M  V30 89 H 5.788 -1.4168 -3.7364 0
M  V30 90 H 3.8677 0.8484 1.6377 0
M  V30 91 H 5.8831 -1.0113 1.6138 0
M  V30 92 H 6.3355 0.5562 0.8922 0
M  V30 93 H -2.0519 -4.3539 -7.4513 0
M  V30 94 H 8.3654 -1.8408 0.5215 0
M  V30 95 H 7.9661 -2.6148 -3.6978 0
M  V30 96 H 9.2441 -2.8269 -1.5848 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 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 2 30 35
M  V30 35 2 31 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 1 41 46
M  V30 46 2 42 47
M  V30 47 2 46 48
M  V30 48 1 13 14
M  V30 49 2 25 26
M  V30 50 1 35 36
M  V30 51 1 40 45
M  V30 52 1 41 44
M  V30 53 1 47 48
M  V30 54 1 3 49
M  V30 55 1 4 50
M  V30 56 1 7 51
M  V30 57 1 7 52
M  V30 58 1 8 53
M  V30 59 1 8 54
M  V30 60 1 8 55
M  V30 61 1 9 56
M  V30 62 1 9 57
M  V30 63 1 9 58
M  V30 64 1 10 59
M  V30 65 1 10 60
M  V30 66 1 10 61
M  V30 67 1 11 62
M  V30 68 1 11 63
M  V30 69 1 12 64
M  V30 70 1 12 65
M  V30 71 1 14 66
M  V30 72 1 14 67
M  V30 73 1 15 68
M  V30 74 1 16 69
M  V30 75 1 16 70
M  V30 76 1 17 71
M  V30 77 1 18 72
M  V30 78 1 18 73
M  V30 79 1 20 74
M  V30 80 1 22 75
M  V30 81 1 24 76
M  V30 82 1 24 77
M  V30 83 1 28 78
M  V30 84 1 30 79
M  V30 85 1 31 80
M  V30 86 1 32 81
M  V30 87 1 33 82
M  V30 88 1 34 83
M  V30 89 1 35 84
M  V30 90 1 36 85
M  V30 91 1 38 86
M  V30 92 1 39 87
M  V30 93 1 40 88
M  V30 94 1 42 89
M  V30 95 1 43 90
M  V30 96 1 44 91
M  V30 97 1 44 92
M  V30 98 1 45 93
M  V30 99 1 46 94
M  V30 100 1 47 95
M  V30 101 1 48 96
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 15 20 32 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5488192

>  <DATABASE_ID>
DB02009

>  <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)NC1[C@H](O)CC2=C1C=CC=C2

$$$$
DB01998
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2369 -3.875 -1.0269 0
M  V30 2 C -1.1638 -3.1382 -0.2204 0 CFG=2
M  V30 3 C 0.0402 -3.2612 -2.3054 0 CFG=1
M  V30 4 O -1.3415 -3.8511 1.0029 0
M  V30 5 C -2.526 -2.952 -0.9187 0 CFG=2
M  V30 6 C -1.2612 -3.0183 -3.1011 0 CFG=2
M  V30 7 C 0.9242 -2.0069 -2.1759 0
M  V30 8 C -0.8811 -3.1754 2.1807 0 CFG=2
M  V30 9 O -3.1991 -4.2073 -1.107 0
M  V30 10 C -2.3083 -2.2497 -2.2699 0 CFG=2
M  V30 11 O -1.8238 -4.2935 -3.465 0
M  V30 12 O 2.1756 -2.3397 -1.5737 0
M  V30 13 O -1.3315 -1.8096 2.233 0
M  V30 14 C 0.6615 -3.1824 2.3179 0 CFG=1
M  V30 15 C -1.5465 -3.9274 3.3607 0
M  V30 16 O -1.8757 -0.8963 -2.1183 0
M  V30 17 C -0.2419 -0.9793 2.6942 0 CFG=1
M  V30 18 O 1.3516 -3.119 1.0595 0
M  V30 19 C 0.9236 -1.8995 3.0934 0 CFG=1
M  V30 20 O -1.2061 -5.316 3.3499 0
M  V30 21 C 0.1394 0.0207 1.5885 0
M  V30 22 O 0.8614 -2.1479 4.5001 0
M  V30 23 C -1.0475 0.8673 1.0912 0 CFG=2
M  V30 24 O -2.0589 0.0217 0.523 0
M  V30 25 C -0.6531 1.8702 -1.0E-4 0
M  V30 26 C 0.2979 2.9662 0.4817 0
M  V30 27 C 0.5496 4.0019 -0.6168 0
M  V30 28 C 1.5052 5.0973 -0.1404 0
M  V30 29 C 1.7564 6.1324 -1.2381 0
M  V30 30 C 2.7114 7.2269 -0.7622 0
M  V30 31 C 2.9638 8.258 -1.8506 0
M  V30 32 H -0.7328 -2.1565 -0.0347 0
M  V30 33 H 0.6321 -4.0178 -2.8356 0
M  V30 34 H -3.1764 -2.3534 -0.2724 0
M  V30 35 H -1.0411 -2.4762 -4.0279 0
M  V30 36 H 1.1374 -1.592 -3.166 0
M  V30 37 H 0.4794 -1.2179 -1.5688 0
M  V30 38 H -2.7102 -4.6821 -1.8127 0
M  V30 39 H -3.2577 -2.2378 -2.8184 0
M  V30 40 H -1.1892 -4.7333 -4.0603 0
M  V30 41 H 1.9939 -2.5562 -0.6356 0
M  V30 42 H 1.0301 -4.0742 2.8344 0
M  V30 43 H -1.2724 -3.5054 4.3314 0
M  V30 44 H -2.6381 -3.856 3.2835 0
M  V30 45 H -2.316 -0.4952 -1.336 0
M  V30 46 H -0.6129 -0.4212 3.5621 0
M  V30 47 H 1.0465 -3.9163 0.5678 0
M  V30 48 H 1.8966 -1.4453 2.8803 0
M  V30 49 H -1.502 -5.6454 2.4772 0
M  V30 50 H 0.557 -0.5247 0.7363 0
M  V30 51 H 0.9307 0.6711 1.9761 0
M  V30 52 H 1.6306 -2.6986 4.7364 0
M  V30 53 H -1.5045 1.4023 1.9319 0
M  V30 54 H -2.2992 -0.607 1.2384 0
M  V30 55 H -1.5681 2.3305 -0.3965 0
M  V30 56 H -0.2069 1.3342 -0.8478 0
M  V30 57 H 1.2555 2.529 0.7841 0
M  V30 58 H -0.128 3.4619 1.3623 0
M  V30 59 H -0.4023 4.4531 -0.9221 0
M  V30 60 H 0.9704 3.5054 -1.4996 0
M  V30 61 H 2.4576 4.6469 0.1645 0
M  V30 62 H 1.0843 5.5932 0.7427 0
M  V30 63 H 0.8041 6.5831 -1.5433 0
M  V30 64 H 2.1769 5.6365 -2.1215 0
M  V30 65 H 2.2936 7.7287 0.1184 0
M  V30 66 H 3.6666 6.7822 -0.4597 0
M  V30 67 H 3.649 9.031 -1.4888 0
M  V30 68 H 3.4119 7.7935 -2.7347 0
M  V30 69 H 2.0313 8.7452 -2.1533 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 8 15
M  V30 15 1 10 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 17 21
M  V30 21 1 19 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 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 1 6 10
M  V30 32 1 17 19
M  V30 33 1 2 32
M  V30 34 1 3 33
M  V30 35 1 5 34
M  V30 36 1 6 35
M  V30 37 1 7 36
M  V30 38 1 7 37
M  V30 39 1 9 38
M  V30 40 1 10 39
M  V30 41 1 11 40
M  V30 42 1 12 41
M  V30 43 1 14 42
M  V30 44 1 15 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 19 48
M  V30 50 1 20 49
M  V30 51 1 21 50
M  V30 52 1 21 51
M  V30 53 1 22 52
M  V30 54 1 23 53
M  V30 55 1 24 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 26 57
M  V30 59 1 26 58
M  V30 60 1 27 59
M  V30 61 1 27 60
M  V30 62 1 28 61
M  V30 63 1 28 62
M  V30 64 1 29 63
M  V30 65 1 29 64
M  V30 66 1 30 65
M  V30 67 1 30 66
M  V30 68 1 31 67
M  V30 69 1 31 68
M  V30 70 1 31 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 8 10 14 17 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754184

>  <DATABASE_ID>
DB01998

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

$$$$
DB02357
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 -0.3975 -2.2278 -0.9543 0
M  V30 2 C -0.0728 -0.8964 -1.3687 0 CFG=2
M  V30 3 C -1.6399 -2.3283 -0.2414 0 CFG=1
M  V30 4 O 0.1863 -0.046 -0.2419 0
M  V30 5 C -1.1863 -0.2707 -2.2339 0 CFG=1
M  V30 6 C -2.804 -1.8511 -1.1213 0 CFG=2
M  V30 7 C -1.8005 -3.7895 0.1915 0
M  V30 8 C 1.386 -0.4071 0.4758 0 CFG=2
M  V30 9 O -1.2507 -0.9126 -3.5176 0
M  V30 10 C -2.543 -0.4018 -1.5435 0 CFG=2
M  V30 11 O -4.0575 -1.8881 -0.429 0
M  V30 12 O -1.9334 -4.6389 -0.9462 0
M  V30 13 C 1.2585 0.1305 1.9117 0 CFG=2
M  V30 14 C 2.6513 0.1592 -0.1894 0 CFG=2
M  V30 15 O -3.5734 0.0225 -2.453 0
M  V30 16 O -0.0064 -0.2865 2.4571 0
M  V30 17 C 1.4136 1.6693 1.9489 0 CFG=2
M  V30 18 O 3.8019 -0.4275 0.4387 0
M  V30 19 C 2.7448 1.6876 -0.0708 0 CFG=2
M  V30 20 O 2.617 2.0938 1.3033 0
M  V30 21 O 1.4602 2.0716 3.322 0
M  V30 22 C 1.7798 2.4679 -0.9723 0
M  V30 23 C 1.3703 3.4798 3.4792 0
M  V30 24 O 2.0523 3.866 -0.8714 0
M  V30 25 H 0.8279 -0.9744 -1.986 0
M  V30 26 H -1.5842 -1.7271 0.6733 0
M  V30 27 H -0.9731 0.7875 -2.4236 0
M  V30 28 H -2.9091 -2.4683 -2.022 0
M  V30 29 H -0.922 -4.1252 0.7525 0
M  V30 30 H -2.6845 -3.9237 0.8216 0
M  V30 31 H 1.4462 -1.5006 0.5454 0
M  V30 32 H -2.1023 -0.6161 -3.9025 0
M  V30 33 H -2.5955 0.2613 -0.6714 0
M  V30 34 H -4.3417 -2.8228 -0.4198 0
M  V30 35 H -1.1327 -4.4867 -1.4856 0
M  V30 36 H 2.036 -0.3191 2.5406 0
M  V30 37 H 2.6973 -0.1218 -1.2453 0
M  V30 38 H -4.4132 -0.2244 -2.0141 0
M  V30 39 H -0.6916 0.078 1.8695 0
M  V30 40 H 0.539 2.1446 1.4894 0
M  V30 41 H 4.052 0.1296 1.2019 0
M  V30 42 H 3.7635 1.9904 -0.3447 0
M  V30 43 H 1.8999 2.1754 -2.0195 0
M  V30 44 H 0.7327 2.3347 -0.6959 0
M  V30 45 H 1.3899 3.7072 4.5486 0
M  V30 46 H 2.219 3.9808 3.0046 0
M  V30 47 H 0.4305 3.8547 3.0627 0
M  V30 48 H 2.2825 4.0478 0.0595 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 22 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 9 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 15 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 22 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 47 1 23 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 8 10 13 14 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3080923

>  <DATABASE_ID>
DB02357

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

$$$$
DB01721
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 99 104 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0361 -1.3551 -0.3984 0
M  V30 2 C -1.6897 -0.3715 -0.0552 0
M  V30 3 N -3.0722 -0.3565 -0.0182 0
M  V30 4 C -1.0434 0.9651 0.3704 0 CFG=1
M  V30 5 C -3.9406 -1.4784 -0.4078 0
M  V30 6 N 0.3093 0.7555 0.9694 0
M  V30 7 C -0.9729 1.8377 -0.9086 0
M  V30 8 C -3.7512 -1.8221 -1.8936 0
M  V30 9 C -3.6684 -2.7164 0.4606 0
M  V30 10 C -5.4026 -1.0467 -0.191 0
M  V30 11 C 0.9148 2.0947 1.2132 0
M  V30 12 C 0.2404 3.0E-4 2.243 0
M  V30 13 N -0.3975 3.1734 -0.6485 0
M  V30 14 C 0.9425 2.9982 -0.0433 0
M  V30 15 C 1.6243 -0.56 2.6716 0 CFG=1
M  V30 16 C -0.3094 3.9307 -1.9096 0
M  V30 17 O 2.0163 0.0707 3.9005 0
M  V30 18 C 1.6504 -2.0847 2.8764 0
M  V30 19 C 0.0472 5.3882 -1.7028 0
M  V30 20 C 1.2882 -2.9374 1.6379 0 CFG=1
M  V30 21 C -0.8183 6.2318 -0.9848 0
M  V30 22 C 1.2506 5.9112 -2.2309 0
M  V30 23 C 2.257 -2.6222 0.501 0
M  V30 24 C 1.3449 -4.4631 1.9462 0 CFG=1
M  V30 25 C -0.4553 7.5517 -0.8228 0
M  V30 26 C 1.5916 7.2555 -2.0499 0
M  V30 27 O 3.4354 -2.9655 0.5202 0
M  V30 28 N 1.6998 -1.9277 -0.5452 0
M  V30 29 C 0.4206 -4.8582 3.0937 0
M  V30 30 C 1.0049 -5.3133 0.7094 0
M  V30 31 O -1.1722 8.4977 -0.1587 0
M  V30 32 C 0.7164 8.0493 -1.3414 0
M  V30 33 C 2.4654 -1.6256 -1.7356 0 CFG=1
M  V30 34 C 0.9618 -5.4118 4.2638 0
M  V30 35 C -0.969 -4.6748 3.0177 0
M  V30 36 C -0.3115 9.6451 -0.3113 0
M  V30 37 O 0.8849 9.371 -1.0691 0
M  V30 38 C 1.6373 -1.0437 -2.8513 0
M  V30 39 C 3.5197 -0.4967 -1.5218 0 CFG=2
M  V30 40 C 0.1351 -5.7688 5.3305 0
M  V30 41 C -1.7942 -5.0328 4.0852 0
M  V30 42 C 2.331 -0.0113 -3.496 0
M  V30 43 C 0.3864 -1.4402 -3.3008 0
M  V30 44 O 3.0782 0.4946 -0.5786 0
M  V30 45 C 3.6889 0.1917 -2.887 0
M  V30 46 C -1.242 -5.5789 5.2414 0
M  V30 47 C 1.7836 0.6543 -4.5808 0
M  V30 48 C -0.1798 -0.7659 -4.3848 0
M  V30 49 C 0.5133 0.2758 -5.0189 0
M  V30 50 H -3.5264 0.4985 0.2809 0
M  V30 51 H -1.6963 1.4539 1.1075 0
M  V30 52 H -0.3945 1.3129 -1.6816 0
M  V30 53 H -1.9887 1.961 -1.3064 0
M  V30 54 H -2.7442 -2.1972 -2.1013 0
M  V30 55 H -4.4591 -2.5946 -2.2142 0
M  V30 56 H -3.9065 -0.9392 -2.5243 0
M  V30 57 H -4.3873 -3.5154 0.2468 0
M  V30 58 H -2.6691 -3.1263 0.2855 0
M  V30 59 H -3.7412 -2.4735 1.527 0
M  V30 60 H -5.6464 -0.1624 -0.7916 0
M  V30 61 H -5.5858 -0.7872 0.8583 0
M  V30 62 H -6.1017 -1.8438 -0.4675 0
M  V30 63 H 1.9456 1.9802 1.5666 0
M  V30 64 H 0.3605 2.6207 2.0029 0
M  V30 65 H -0.4577 -0.8349 2.1414 0
M  V30 66 H -0.1823 0.6336 3.0347 0
M  V30 67 H 1.6378 2.577 -0.7788 0
M  V30 68 H 1.3439 3.9715 0.2621 0
M  V30 69 H 2.3993 -0.2946 1.9477 0
M  V30 70 H 0.3973 3.4577 -2.6047 0
M  V30 71 H -1.284 3.92 -2.4165 0
M  V30 72 H 1.4703 -0.2971 4.6158 0
M  V30 73 H 0.9728 -2.3209 3.7062 0
M  V30 74 H 2.6507 -2.364 3.2351 0
M  V30 75 H 0.2702 -2.6956 1.3208 0
M  V30 76 H -1.7426 5.8559 -0.5594 0
M  V30 77 H 1.9306 5.2638 -2.7811 0
M  V30 78 H 2.3753 -4.7192 2.2297 0
M  V30 79 H 2.5142 7.6605 -2.4495 0
M  V30 80 H 0.7103 -1.6698 -0.5172 0
M  V30 81 H 0.9828 -6.3799 0.9611 0
M  V30 82 H 1.751 -5.1831 -0.0808 0
M  V30 83 H 0.0277 -5.0487 0.2903 0
M  V30 84 H 2.9578 -2.5363 -2.0989 0
M  V30 85 H 2.0349 -5.568 4.3535 0
M  V30 86 H -1.4211 -4.254 2.1234 0
M  V30 87 H -0.0221 10.0012 0.6841 0
M  V30 88 H -0.8727 10.4386 -0.8182 0
M  V30 89 H 4.4676 -0.8887 -1.1407 0
M  V30 90 H 0.5677 -6.1976 6.2307 0
M  V30 91 H -2.8689 -4.8891 4.0123 0
M  V30 92 H -0.1476 -2.2548 -2.8204 0
M  V30 93 H 2.2221 0.1796 -0.2227 0
M  V30 94 H 4.438 -0.3214 -3.4985 0
M  V30 95 H 3.9299 1.2545 -2.7914 0
M  V30 96 H -1.8842 -5.8604 6.0716 0
M  V30 97 H 2.3278 1.4478 -5.083 0
M  V30 98 H -1.1628 -1.0579 -4.746 0
M  V30 99 H 0.0619 0.7834 -5.8679 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 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 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 2 25 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 32 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 2 35 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 1 39 44
M  V30 44 1 39 45
M  V30 45 2 40 46
M  V30 46 1 42 47
M  V30 47 2 43 48
M  V30 48 2 47 49
M  V30 49 1 13 14
M  V30 50 1 26 32
M  V30 51 1 36 37
M  V30 52 1 41 46
M  V30 53 1 42 45
M  V30 54 1 48 49
M  V30 55 1 3 50
M  V30 56 1 4 51
M  V30 57 1 7 52
M  V30 58 1 7 53
M  V30 59 1 8 54
M  V30 60 1 8 55
M  V30 61 1 8 56
M  V30 62 1 9 57
M  V30 63 1 9 58
M  V30 64 1 9 59
M  V30 65 1 10 60
M  V30 66 1 10 61
M  V30 67 1 10 62
M  V30 68 1 11 63
M  V30 69 1 11 64
M  V30 70 1 12 65
M  V30 71 1 12 66
M  V30 72 1 14 67
M  V30 73 1 14 68
M  V30 74 1 15 69
M  V30 75 1 16 70
M  V30 76 1 16 71
M  V30 77 1 17 72
M  V30 78 1 18 73
M  V30 79 1 18 74
M  V30 80 1 20 75
M  V30 81 1 21 76
M  V30 82 1 22 77
M  V30 83 1 24 78
M  V30 84 1 26 79
M  V30 85 1 28 80
M  V30 86 1 30 81
M  V30 87 1 30 82
M  V30 88 1 30 83
M  V30 89 1 33 84
M  V30 90 1 34 85
M  V30 91 1 35 86
M  V30 92 1 36 87
M  V30 93 1 36 88
M  V30 94 1 39 89
M  V30 95 1 40 90
M  V30 96 1 41 91
M  V30 97 1 43 92
M  V30 98 1 44 93
M  V30 99 1 45 94
M  V30 100 1 45 95
M  V30 101 1 46 96
M  V30 102 1 47 97
M  V30 103 1 48 98
M  V30 104 1 49 99
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 15 20 24 33 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446636

>  <DATABASE_ID>
DB01721

>  <SMILES>
[H]N([C@@H]1[C@H](O)CC2=CC=CC=C12)C(=O)[C@H](C[C@H](O)CN1CCN(CC2=CC3=C(OCO3)C=C2)C[C@H]1C(=O)N([H])C(C)(C)C)[C@H](C)C1=CC=CC=C1

$$$$
DB01988
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 N -0.9645 -0.0803 2.6542 0
M  V30 2 N -1.3813 -1.1843 1.9336 0
M  V30 3 C -0.0903 0.8021 2.1234 0
M  V30 4 C -0.9569 -1.4173 0.6766 0
M  V30 5 C 0.3948 0.6186 0.8245 0
M  V30 6 C 0.266 1.9142 3.0229 0
M  V30 7 N -1.4007 -2.5463 -0.0109 0
M  V30 8 C -0.0558 -0.5175 0.12 0
M  V30 9 C 1.3201 1.5483 0.1507 0
M  V30 10 C 1.6033 2.2448 3.3062 0
M  V30 11 C -0.7398 2.6736 3.6419 0
M  V30 12 C -1.706 -2.4405 -1.4478 0
M  V30 13 C -2.2324 -3.4737 0.7729 0
M  V30 14 C 2.5771 1.1161 -0.2913 0
M  V30 15 C 0.9714 2.8842 -0.0809 0
M  V30 16 C 1.9388 3.3185 4.1511 0
M  V30 17 C -0.4257 3.74 4.4898 0
M  V30 18 C -1.9411 -3.8356 -2.1004 0 CFG=1
M  V30 19 C -2.4198 -4.817 0.0409 0
M  V30 20 C 3.4152 2.0205 -0.924 0
M  V30 21 C 1.88 3.7147 -0.7181 0
M  V30 22 C 0.909 4.0769 4.7495 0
M  V30 23 C 3.2772 3.6538 4.4131 0
M  V30 24 N -2.9121 -4.6677 -1.3415 0
M  V30 25 C -2.4466 -3.6968 -3.5548 0
M  V30 26 N 3.0936 3.3107 -1.1467 0
M  V30 27 C 1.2436 5.1479 5.594 0
M  V30 28 C 3.5945 4.7223 5.2534 0
M  V30 29 C -1.4747 -2.9908 -4.472 0
M  V30 30 C 2.5787 5.4684 5.8436 0
M  V30 31 C -1.7457 -1.6971 -4.9386 0
M  V30 32 C -0.2808 -3.6161 -4.8571 0
M  V30 33 C -0.8348 -1.0391 -5.7663 0
M  V30 34 C 0.6279 -2.9563 -5.6855 0
M  V30 35 C 0.3518 -1.6678 -6.138 0
M  V30 36 H 0.3296 -0.6877 -0.8798 0
M  V30 37 H 2.4041 1.6534 2.8655 0
M  V30 38 H -1.7876 2.4333 3.4652 0
M  V30 39 H -2.6003 -1.8159 -1.5736 0
M  V30 40 H -0.8844 -1.9589 -1.9849 0
M  V30 41 H -3.2157 -3.021 0.9561 0
M  V30 42 H -1.7691 -3.6899 1.7439 0
M  V30 43 H 2.9079 0.0931 -0.1409 0
M  V30 44 H 0.0104 3.2819 0.2303 0
M  V30 45 H -1.2359 4.3028 4.9482 0
M  V30 46 H -0.9835 -4.3742 -2.1124 0
M  V30 47 H -1.4716 -5.3688 0.0274 0
M  V30 48 H -3.1318 -5.4341 0.6003 0
M  V30 49 H 4.3976 1.7205 -1.2773 0
M  V30 50 H 1.6457 4.7588 -0.906 0
M  V30 51 H 4.0856 3.0842 3.9601 0
M  V30 52 H -3.8036 -4.1716 -1.3063 0
M  V30 53 H -2.6435 -4.6916 -3.9775 0
M  V30 54 H -3.4124 -3.1736 -3.5663 0
M  V30 55 H 0.4634 5.7414 6.0655 0
M  V30 56 H 4.635 4.9706 5.446 0
M  V30 57 H 2.8244 6.2999 6.4991 0
M  V30 58 H -2.668 -1.1906 -4.6622 0
M  V30 59 H -0.0527 -4.6239 -4.5159 0
M  V30 60 H -1.052 -0.0359 -6.1244 0
M  V30 61 H 1.5505 -3.4495 -5.9803 0
M  V30 62 H 1.0593 -1.1553 -6.7847 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 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 16 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 5 8
M  V30 36 1 17 22
M  V30 37 1 19 24
M  V30 38 1 21 26
M  V30 39 2 28 30
M  V30 40 1 34 35
M  V30 41 1 8 36
M  V30 42 1 10 37
M  V30 43 1 11 38
M  V30 44 1 12 39
M  V30 45 1 12 40
M  V30 46 1 13 41
M  V30 47 1 13 42
M  V30 48 1 14 43
M  V30 49 1 15 44
M  V30 50 1 17 45
M  V30 51 1 18 46
M  V30 52 1 19 47
M  V30 53 1 19 48
M  V30 54 1 20 49
M  V30 55 1 21 50
M  V30 56 1 23 51
M  V30 57 1 24 52
M  V30 58 1 25 53
M  V30 59 1 25 54
M  V30 60 1 27 55
M  V30 61 1 28 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 34 61
M  V30 67 1 35 62
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
>  <Molecule Name>
4369379

>  <DATABASE_ID>
DB01988

>  <SMILES>
C([C@H]1CN(CCN1)C1=NN=C(C2=CC3=CC=CC=C3C=C2)C(=C1)C1=CC=NC=C1)C1=CC=CC=C1

$$$$
DB02061
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1144 -0.3183 0.8755 0
M  V30 2 C 0.1633 0.2123 1.1979 0 CFG=1
M  V30 3 C -1.6846 -1.0801 1.9457 0 CFG=1
M  V30 4 O 0.6806 0.9796 0.0973 0
M  V30 5 C 0.0853 1.1633 2.4095 0 CFG=2
M  V30 6 C -1.9311 -0.1653 3.1523 0 CFG=2
M  V30 7 C -2.9787 -1.6954 1.4054 0
M  V30 8 C 0.8356 0.1989 -1.0995 0 CFG=1
M  V30 9 O 1.4123 1.5782 2.7787 0
M  V30 10 C -0.6054 0.4729 3.5891 0 CFG=2
M  V30 11 O -2.4731 -0.8856 4.2656 0
M  V30 12 O -3.8614 -0.6694 0.9534 0
M  V30 13 C -0.0317 0.816 -2.2133 0 CFG=2
M  V30 14 C 2.3196 0.2393 -1.5253 0 CFG=2
M  V30 15 O -0.8832 1.4207 4.6346 0
M  V30 16 O -1.4328 0.6378 -1.9449 0
M  V30 17 C 0.2857 0.1757 -3.5637 0 CFG=1
M  V30 18 O 2.5196 -0.4041 -2.7971 0
M  V30 19 C 3.2243 -0.4775 -0.5149 0
M  V30 20 O -0.4497 0.8566 -4.5933 0
M  V30 21 C 1.7936 0.2371 -3.8323 0 CFG=1
M  V30 22 O 2.8666 -1.8553 -0.4138 0
M  V30 23 O 2.0493 -0.4526 -5.0481 0
M  V30 24 H 0.8686 -0.6029 1.4046 0
M  V30 25 H -1.0094 -1.9023 2.2162 0
M  V30 26 H -0.4662 2.0751 2.1471 0
M  V30 27 H -2.6355 0.6394 2.9049 0
M  V30 28 H -2.7661 -2.3415 0.547 0
M  V30 29 H -3.4946 -2.2896 2.1649 0
M  V30 30 H 0.5133 -0.84 -0.948 0
M  V30 31 H 1.739 2.0985 2.0225 0
M  V30 32 H 0.0607 -0.277 4.0332 0
M  V30 33 H -3.4336 -0.9596 4.1076 0
M  V30 34 H -3.346 -0.1636 0.2896 0
M  V30 35 H 0.1251 1.9012 -2.2546 0
M  V30 36 H 2.664 1.2799 -1.5953 0
M  V30 37 H -1.368 0.9158 5.3153 0
M  V30 38 H -1.8887 0.9342 -2.7576 0
M  V30 39 H -0.0636 -0.8644 -3.5708 0
M  V30 40 H 4.2688 -0.437 -0.8415 0
M  V30 41 H 3.1583 -0.0274 0.4795 0
M  V30 42 H -0.1468 0.4508 -5.4307 0
M  V30 43 H 2.133 1.272 -3.9622 0
M  V30 44 H 2.9247 -2.2114 -1.3215 0
M  V30 45 H 3.0034 -0.3456 -5.2019 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
>  <Molecule Name>
439178

>  <DATABASE_ID>
DB02061

>  <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

$$$$
DB02346
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 O -0.1581 -1.4244 0.7911 0
M  V30 2 C 0.7703 -0.9355 1.4209 0
M  V30 3 O 1.2445 0.3236 1.2216 0
M  V30 4 C 1.5751 -1.6238 2.4955 0
M  V30 5 C 0.4989 1.1508 0.2866 0 CFG=2
M  V30 6 C 1.0598 -3.0339 2.7761 0
M  V30 7 C 0.9514 0.8648 -1.1543 0 CFG=1
M  V30 8 C 0.7924 2.614 0.6525 0 CFG=2
M  V30 9 C 1.8799 -3.7188 3.8698 0
M  V30 10 O 0.6091 -0.4529 -1.6078 0
M  V30 11 C 0.3491 1.9043 -2.1189 0 CFG=2
M  V30 12 O 0.225 2.892 1.9386 0
M  V30 13 C 0.2167 3.5708 -0.406 0 CFG=2
M  V30 14 C 1.3634 -5.1318 4.1505 0
M  V30 15 O 0.6932 3.2375 -1.7239 0
M  V30 16 O -1.0725 1.7649 -2.1648 0
M  V30 17 C 0.6177 5.0252 -0.1176 0
M  V30 18 C 2.1883 -5.816 5.2428 0
M  V30 19 C -1.6148 1.5732 -3.4821 0 CFG=2
M  V30 20 O 2.0396 5.1565 -0.109 0
M  V30 21 C 1.6491 -7.1925 5.6371 0
M  V30 22 O -1.1906 2.6358 -4.3674 0
M  V30 23 C -3.1452 1.7232 -3.3569 0 CFG=1
M  V30 24 C -1.2419 0.206 -4.095 0
M  V30 25 C 1.7386 -8.2222 4.5215 0
M  V30 26 C -2.2769 3.5884 -4.4808 0 CFG=1
M  V30 27 O -3.6966 1.1994 -2.1474 0
M  V30 28 C -3.2966 3.2318 -3.4075 0 CFG=1
M  V30 29 O -1.7532 0.0721 -5.4242 0
M  V30 30 C -1.7238 5.0044 -4.3468 0
M  V30 31 O -4.6187 3.6169 -3.7648 0
M  V30 32 O -1.0399 5.169 -3.1056 0
M  V30 33 H 1.5143 -1.0196 3.4075 0
M  V30 34 H 2.6185 -1.6684 2.1646 0
M  V30 35 H -0.5722 0.9487 0.4205 0
M  V30 36 H 1.0985 -3.6307 1.8563 0
M  V30 37 H 0.0058 -2.9885 3.0777 0
M  V30 38 H 2.0456 0.9304 -1.1916 0
M  V30 39 H 1.8804 2.73 0.7391 0
M  V30 40 H 1.8364 -3.1221 4.789 0
M  V30 41 H 2.9322 -3.7666 3.5644 0
M  V30 42 H 0.0877 -0.9067 -0.9103 0
M  V30 43 H 0.7926 1.7503 -3.1081 0
M  V30 44 H 0.7608 3.6025 2.3386 0
M  V30 45 H -0.88 3.5316 -0.3969 0
M  V30 46 H 1.4045 -5.7183 3.226 0
M  V30 47 H 0.3123 -5.0834 4.4594 0
M  V30 48 H 0.2313 5.7032 -0.8835 0
M  V30 49 H 0.2393 5.358 0.8533 0
M  V30 50 H 2.194 -5.1817 6.138 0
M  V30 51 H 3.2309 -5.9094 4.9156 0
M  V30 52 H 2.326 4.971 -1.0233 0
M  V30 53 H 2.2259 -7.5582 6.495 0
M  V30 54 H 0.6083 -7.1046 5.9698 0
M  V30 55 H -3.6863 1.2707 -4.1959 0
M  V30 56 H -0.1585 0.0755 -4.1628 0
M  V30 57 H -1.6317 -0.6139 -3.4833 0
M  V30 58 H 1.4307 -9.205 4.8926 0
M  V30 59 H 1.0831 -7.9651 3.6844 0
M  V30 60 H 2.7632 -8.3076 4.1465 0
M  V30 61 H -2.713 3.4744 -5.4808 0
M  V30 62 H -3.0064 1.3065 -1.4636 0
M  V30 63 H -3.0664 3.6814 -2.4346 0
M  V30 64 H -1.3624 0.8007 -5.942 0
M  V30 65 H -1.0005 5.2083 -5.1428 0
M  V30 66 H -2.5235 5.7488 -4.4016 0
M  V30 67 H -5.2133 3.1432 -3.151 0
M  V30 68 H -0.3727 4.4543 -3.0624 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 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 17 20
M  V30 20 1 18 21
M  V30 21 1 19 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 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 13 15
M  V30 33 1 26 28
M  V30 34 1 4 33
M  V30 35 1 4 34
M  V30 36 1 5 35
M  V30 37 1 6 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 9 40
M  V30 42 1 9 41
M  V30 43 1 10 42
M  V30 44 1 11 43
M  V30 45 1 12 44
M  V30 46 1 13 45
M  V30 47 1 14 46
M  V30 48 1 14 47
M  V30 49 1 17 48
M  V30 50 1 17 49
M  V30 51 1 18 50
M  V30 52 1 18 51
M  V30 53 1 20 52
M  V30 54 1 21 53
M  V30 55 1 21 54
M  V30 56 1 23 55
M  V30 57 1 24 56
M  V30 58 1 24 57
M  V30 59 1 25 58
M  V30 60 1 25 59
M  V30 61 1 25 60
M  V30 62 1 26 61
M  V30 63 1 27 62
M  V30 64 1 28 63
M  V30 65 1 29 64
M  V30 66 1 30 65
M  V30 67 1 30 66
M  V30 68 1 31 67
M  V30 69 1 32 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 5 7 8 11 13 19 23 26 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448657

>  <DATABASE_ID>
DB02346

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

$$$$
DB02422
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 S -0.8058 0.1611 1.2088 0
M  V30 2 C -0.0589 -1.4669 1.5325 0 CFG=1
M  V30 3 C -1.6598 -0.2199 -0.4001 0 CFG=2
M  V30 4 O 0.9355 -1.825 0.5604 0
M  V30 5 C 0.4984 -1.6082 2.9635 0 CFG=1
M  V30 6 C -0.7563 0.1382 -1.5991 0 CFG=2
M  V30 7 C -2.9893 0.5389 -0.5339 0 CFG=1
M  V30 8 C 2.1752 -1.0884 0.6598 0 CFG=1
M  V30 9 O 0.7645 -2.9991 3.267 0
M  V30 10 C 1.8105 -0.8426 3.1352 0 CFG=2
M  V30 11 O -0.588 1.5562 -1.7353 0
M  V30 12 O -1.3077 -0.4349 -2.7884 0
M  V30 13 O -3.8534 0.2967 0.5856 0
M  V30 14 C -2.7712 2.0452 -0.7271 0 CFG=1
M  V30 15 C 2.8182 -1.222 2.0463 0 CFG=2
M  V30 16 C 3.1013 -1.6304 -0.4381 0
M  V30 17 O 2.3992 -1.1401 4.414 0
M  V30 18 C -1.8293 2.2605 -1.923 0 CFG=1
M  V30 19 C -0.383 -0.4164 -3.8693 0
M  V30 20 O -4.0506 2.6585 -0.937 0
M  V30 21 O 3.9578 -0.3622 2.1573 0
M  V30 22 O 3.1906 -3.0544 -0.3534 0
M  V30 23 C -1.4865 3.7404 -2.1274 0
M  V30 24 O -0.8786 4.2849 -0.958 0
M  V30 25 H -0.8566 -2.2104 1.4254 0
M  V30 26 H -1.8915 -1.2911 -0.4039 0
M  V30 27 H -0.2316 -1.2836 3.7133 0
M  V30 28 H 0.2381 -0.293 -1.4487 0
M  V30 29 H -3.5355 0.1497 -1.4033 0
M  V30 30 H 1.996 -0.0294 0.4364 0
M  V30 31 H 1.061 -3.4349 2.4449 0
M  V30 32 H 1.6369 0.2393 3.1207 0
M  V30 33 H -4.5847 0.9382 0.4852 0
M  V30 34 H -2.3604 2.4713 0.1954 0
M  V30 35 H 3.1721 -2.2462 2.2148 0
M  V30 36 H 2.6919 -1.3958 -1.4266 0
M  V30 37 H 4.1083 -1.2084 -0.3745 0
M  V30 38 H 2.1207 -2.0548 4.6295 0
M  V30 39 H -2.3062 1.9127 -2.8484 0
M  V30 40 H -0.8676 -0.8653 -4.7406 0
M  V30 41 H -0.0983 0.6093 -4.1216 0
M  V30 42 H 0.5055 -1.0063 -3.6245 0
M  V30 43 H -3.9404 3.6072 -0.7339 0
M  V30 44 H 4.1939 -0.3645 3.1077 0
M  V30 45 H 2.2732 -3.3786 -0.4202 0
M  V30 46 H -0.7757 3.8602 -2.9519 0
M  V30 47 H -2.3798 4.33 -2.3539 0
M  V30 48 H -0.1063 3.7172 -0.7697 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 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 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 23 24
M  V30 24 1 10 15
M  V30 25 1 14 18
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 8 30
M  V30 32 1 9 31
M  V30 33 1 10 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 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 23 46
M  V30 48 1 23 47
M  V30 49 1 24 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 7 8 10 14 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656957

>  <DATABASE_ID>
DB02422

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

$$$$
DB02341
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.6829 2.0037 -1.5225 0
M  V30 2 C 0.7538 2.9278 -1.1702 0
M  V30 3 F -0.1966 2.2921 -0.4473 0
M  V30 4 F 0.1568 3.3256 -2.3239 0
M  V30 5 C 1.3819 4.1052 -0.4402 0
M  V30 6 F 0.4333 5.0435 -0.1429 0
M  V30 7 F 2.2692 4.7429 -1.2653 0
M  V30 8 C 2.0653 3.5721 0.7978 0
M  V30 9 O 1.4812 3.5151 1.8835 0
M  V30 10 C 3.5064 3.0586 0.6021 0 CFG=2
M  V30 11 N 3.5331 1.668 1.0557 0
M  V30 12 C 4.5649 4.0034 1.2185 0
M  V30 13 C 3.7176 1.2372 2.3578 0
M  V30 14 C 5.9848 3.457 1.0226 0
M  V30 15 C 4.4965 5.4092 0.6077 0
M  V30 16 O 4.0014 1.9809 3.2898 0
M  V30 17 C 3.4392 -0.2758 2.5298 0 CFG=2
M  V30 18 N 2.0173 -0.5087 2.8143 0
M  V30 19 C 4.173 -0.8567 3.7439 0
M  V30 20 C 1.0409 -0.2241 1.8839 0
M  V30 21 C 1.8464 -1.2501 4.0539 0
M  V30 22 C 3.2029 -1.8938 4.2887 0
M  V30 23 O 1.3454 0.1802 0.7516 0
M  V30 24 C -0.4458 -0.3485 2.305 0 CFG=2
M  V30 25 N -1.1182 -0.891 1.1244 0
M  V30 26 C -1.0324 1.0255 2.7025 0
M  V30 27 C -1.3149 -2.2429 0.9659 0
M  V30 28 C -2.5504 0.9465 2.9116 0
M  V30 29 C -0.3883 1.573 3.98 0
M  V30 30 O -1.0945 -3.0623 1.8504 0
M  V30 31 C -1.8382 -2.6869 -0.3548 0
M  V30 32 C -2.6219 -3.8496 -0.3995 0
M  V30 33 C -1.5358 -2.0026 -1.542 0
M  V30 34 C -3.1305 -4.3092 -1.6162 0
M  V30 35 C -2.045 -2.4602 -2.7606 0
M  V30 36 C -2.8572 -3.5993 -2.7873 0
M  V30 37 C -3.375 -4.1066 -4.0721 0
M  V30 38 O -2.925 -5.1727 -4.4813 0
M  V30 39 N -4.3276 -3.3574 -4.7468 0
M  V30 40 C -4.8256 -3.8365 -6.0373 0
M  V30 41 C -5.0744 -2.2163 -4.2041 0
M  V30 42 C -4.9993 -2.6759 -7.0214 0
M  V30 43 C -5.2321 -1.1181 -5.2603 0
M  V30 44 O -5.82 -1.6364 -6.463 0
M  V30 45 H 3.697 2.9889 -0.4755 0
M  V30 46 H 3.0633 0.9863 0.4565 0
M  V30 47 H 4.3824 4.1219 2.2923 0
M  V30 48 H 6.1206 2.4906 1.5164 0
M  V30 49 H 6.7259 4.1436 1.4462 0
M  V30 50 H 6.2149 3.3283 -0.0405 0
M  V30 51 H 4.6541 5.3803 -0.4755 0
M  V30 52 H 5.2658 6.0577 1.0412 0
M  V30 53 H 3.529 5.882 0.8032 0
M  V30 54 H 3.7037 -0.8192 1.6148 0
M  V30 55 H 4.3656 -0.1021 4.515 0
M  V30 56 H 5.137 -1.2946 3.4672 0
M  V30 57 H 1.0568 -2.0007 3.9816 0
M  V30 58 H 1.6036 -0.5345 4.8456 0
M  V30 59 H 3.2863 -2.8189 3.7056 0
M  V30 60 H 3.3796 -2.1344 5.3406 0
M  V30 61 H -0.5712 -1.0523 3.1294 0
M  V30 62 H -1.2705 -0.2509 0.3573 0
M  V30 63 H -0.8445 1.7466 1.8977 0
M  V30 64 H -3.0675 0.6687 1.9877 0
M  V30 65 H -2.9505 1.9164 3.2267 0
M  V30 66 H -2.8059 0.2094 3.6805 0
M  V30 67 H -0.5358 0.8892 4.8226 0
M  V30 68 H -0.8273 2.5394 4.2515 0
M  V30 69 H 0.6857 1.7327 3.8527 0
M  V30 70 H -2.831 -4.4026 0.5147 0
M  V30 71 H -0.8754 -1.1395 -1.5417 0
M  V30 72 H -3.726 -5.2185 -1.6518 0
M  V30 73 H -1.7938 -1.9454 -3.6846 0
M  V30 74 H -5.7959 -4.3073 -5.8397 0
M  V30 75 H -4.1608 -4.5946 -6.4624 0
M  V30 76 H -4.6158 -1.812 -3.3004 0
M  V30 77 H -6.0617 -2.605 -3.9265 0
M  V30 78 H -5.4853 -3.0297 -7.9358 0
M  V30 79 H -4.0288 -2.2484 -7.3 0
M  V30 80 H -4.2638 -0.665 -5.5041 0
M  V30 81 H -5.8876 -0.3273 -4.8827 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 8 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 2 13 16
M  V30 16 1 13 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 2 20 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 21 22
M  V30 45 1 35 36
M  V30 46 1 43 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 14 50
M  V30 53 1 15 51
M  V30 54 1 15 52
M  V30 55 1 15 53
M  V30 56 1 17 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 24 61
M  V30 64 1 25 62
M  V30 65 1 26 63
M  V30 66 1 28 64
M  V30 67 1 28 65
M  V30 68 1 28 66
M  V30 69 1 29 67
M  V30 70 1 29 68
M  V30 71 1 29 69
M  V30 72 1 32 70
M  V30 73 1 33 71
M  V30 74 1 34 72
M  V30 75 1 35 73
M  V30 76 1 40 74
M  V30 77 1 40 75
M  V30 78 1 41 76
M  V30 79 1 41 77
M  V30 80 1 42 78
M  V30 81 1 42 79
M  V30 82 1 43 80
M  V30 83 1 43 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 17 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
46936357

>  <DATABASE_ID>
DB02341

>  <SMILES>
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F

$$$$
DB02017
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3587 -1.0389 0.3994 0
M  V30 2 C -0.1321 -1.2117 -0.3052 0 CFG=1
M  V30 3 C -2.4479 -1.7066 -0.2595 0 CFG=1
M  V30 4 O 0.9046 -0.505 0.3919 0
M  V30 5 C 0.2711 -2.6981 -0.3622 0 CFG=2
M  V30 6 C -2.2006 -3.2223 -0.246 0 CFG=2
M  V30 7 C -3.7455 -1.3186 0.4586 0
M  V30 8 C 0.7831 0.9333 0.2873 0 CFG=1
M  V30 9 O 1.4541 -2.8391 -1.1676 0
M  V30 10 C -0.8716 -3.5339 -0.9483 0 CFG=2
M  V30 11 O -3.2429 -3.9376 -0.917 0
M  V30 12 O -3.7546 -1.8154 1.7943 0
M  V30 13 C 0.448 1.4941 1.6866 0 CFG=2
M  V30 14 C 2.133 1.4839 -0.2297 0 CFG=2
M  V30 15 O -0.5927 -4.9351 -0.7923 0
M  V30 16 O -0.829 0.978 2.1141 0
M  V30 17 C 0.3859 3.0297 1.6665 0 CFG=1
M  V30 18 N 2.2477 2.9216 -0.0227 0
M  V30 19 C 2.3619 1.0544 -1.6921 0
M  V30 20 O 0.53 3.5412 2.9966 0
M  V30 21 C 1.4825 3.6404 0.8614 0
M  V30 22 C 3.2005 3.7665 -0.5195 0
M  V30 23 O 1.2685 1.4391 -2.521 0
M  V30 24 N 1.8657 4.9024 0.9034 0
M  V30 25 C 2.9287 4.9899 0.0462 0
M  V30 26 H -0.21 -0.808 -1.3236 0
M  V30 27 H -2.5246 -1.3382 -1.2912 0
M  V30 28 H 0.52 -3.0712 0.6394 0
M  V30 29 H -2.1433 -3.6063 0.7807 0
M  V30 30 H -3.853 -0.2296 0.5067 0
M  V30 31 H -4.618 -1.7275 -0.0594 0
M  V30 32 H -0.0362 1.2009 -0.3939 0
M  V30 33 H 2.193 -2.5465 -0.6044 0
M  V30 34 H -0.9526 -3.3616 -2.0288 0
M  V30 35 H -3.98 -4.0174 -0.2805 0
M  V30 36 H -3.1047 -1.2807 2.29 0
M  V30 37 H 1.1787 1.1384 2.4236 0
M  V30 38 H 2.9481 1.0501 0.3667 0
M  V30 39 H -1.3843 -5.3955 -1.1324 0
M  V30 40 H -0.8614 0.0459 1.8209 0
M  V30 41 H -0.5848 3.3718 1.2903 0
M  V30 42 H 2.4556 -0.0348 -1.7541 0
M  V30 43 H 3.2786 1.4848 -2.106 0
M  V30 44 H 0.7769 4.4806 2.8825 0
M  V30 45 H 3.9717 3.4585 -1.2102 0
M  V30 46 H 1.5201 1.2387 -3.4412 0
M  V30 47 H 3.4525 5.9247 -0.1078 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 18 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 2 22 25
M  V30 25 1 6 10
M  V30 26 1 18 21
M  V30 27 1 24 25
M  V30 28 1 2 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 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 11 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 15 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 19 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 25 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 5 6 8 10 13 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657137

>  <DATABASE_ID>
DB02017

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)N3C=CN=C3[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

$$$$
DB02115
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4628 1.7705 2.4955 0
M  V30 2 C -2.9331 1.3663 1.4673 0
M  V30 3 C -3.668 1.2274 0.178 0
M  V30 4 C -1.509 0.9859 1.4578 0
M  V30 5 C -5.0915 1.585 0.0368 0
M  V30 6 C -2.9665 0.7873 -0.8786 0
M  V30 7 C -0.9335 0.5378 0.273 0
M  V30 8 C -0.7401 1.0675 2.6202 0
M  V30 9 C -5.5586 2.831 0.479 0
M  V30 10 C -6.0075 0.6898 -0.5413 0
M  V30 11 O -1.6395 0.4319 -0.8986 0
M  V30 12 C 0.4152 0.1706 0.236 0
M  V30 13 C 0.6063 0.6991 2.5821 0
M  V30 14 C -6.9041 3.1789 0.3363 0
M  V30 15 C -7.3549 1.0361 -0.6831 0
M  V30 16 C 1.1929 0.2542 1.3919 0
M  V30 17 C -7.7904 2.2811 -0.2438 0
M  V30 18 O 2.5151 -0.0728 1.501 0
M  V30 19 O -9.0939 2.6613 -0.3623 0
M  V30 20 C 3.2377 -0.3993 0.3023 0 CFG=2
M  V30 21 O 2.8495 -1.686 -0.1876 0
M  V30 22 C 4.735 -0.375 0.6798 0 CFG=2
M  V30 23 C 3.5696 -2.0514 -1.3741 0 CFG=1
M  V30 24 O 5.1227 0.9666 1.0262 0
M  V30 25 C 5.5947 -0.8753 -0.4855 0 CFG=2
M  V30 26 C 5.0602 -2.1993 -1.044 0 CFG=2
M  V30 27 C 2.9581 -3.355 -1.8982 0
M  V30 28 O 6.9495 -1.0832 -0.0523 0
M  V30 29 O 5.8271 -2.5424 -2.203 0
M  V30 30 O 3.1242 -4.4047 -0.9479 0
M  V30 31 H -3.3831 0.6683 -1.872 0
M  V30 32 H -1.1833 1.4128 3.552 0
M  V30 33 H -4.8804 3.5424 0.9465 0
M  V30 34 H -5.6829 -0.2929 -0.8761 0
M  V30 35 H 0.8211 -0.1868 -0.7036 0
M  V30 36 H 1.2024 0.7597 3.4904 0
M  V30 37 H -7.2574 4.1454 0.6846 0
M  V30 38 H -8.0421 0.3254 -1.1308 0
M  V30 39 H -9.5998 1.9254 -0.7432 0
M  V30 40 H 3.0484 0.3753 -0.454 0
M  V30 41 H 4.9202 -0.996 1.5653 0
M  V30 42 H 3.4177 -1.2829 -2.1435 0
M  V30 43 H 4.6339 1.191 1.8394 0
M  V30 44 H 5.6447 -0.113 -1.2732 0
M  V30 45 H 5.2266 -2.9815 -0.2921 0
M  V30 46 H 1.8831 -3.2344 -2.0694 0
M  V30 47 H 3.4243 -3.6659 -2.8375 0
M  V30 48 H 7.4216 -1.4278 -0.8344 0
M  V30 49 H 5.7525 -3.5102 -2.3109 0
M  V30 50 H 2.6844 -4.0975 -0.1308 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 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 20 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 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 7 11
M  V30 31 1 13 16
M  V30 32 1 15 17
M  V30 33 1 25 26
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 22 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 25 44
M  V30 48 1 26 45
M  V30 49 1 27 46
M  V30 50 1 27 47
M  V30 51 1 28 48
M  V30 52 1 29 49
M  V30 53 1 30 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 20 22 23 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
107971

>  <DATABASE_ID>
DB02115

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

$$$$
DB01920
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7227 2.1617 3.685 0
M  V30 2 N 1.7482 1.6953 3.0777 0 CHG=1
M  V30 3 O 0.7791 2.3575 2.673 0 CHG=-1
M  V30 4 C 1.7254 0.2543 2.8631 0
M  V30 5 C 1.2746 -0.2746 1.647 0
M  V30 6 C 2.1448 -0.5785 3.9105 0
M  V30 7 O 0.9397 0.5742 0.6293 0
M  V30 8 C 1.275 -1.6629 1.4801 0
M  V30 9 C 2.1176 -1.9611 3.7351 0
M  V30 10 C -0.2753 0.2481 -0.0709 0 CFG=2
M  V30 11 C 1.6857 -2.5003 2.5227 0
M  V30 12 O 0.0533 -0.4445 -1.2773 0
M  V30 13 C -1.0073 1.5822 -0.3405 0 CFG=2
M  V30 14 C -1.1048 -0.7411 -2.0778 0 CFG=1
M  V30 15 O -1.4672 2.146 0.9003 0
M  V30 16 C -2.2148 1.3472 -1.2618 0 CFG=2
M  V30 17 C -1.8161 0.5489 -2.507 0 CFG=1
M  V30 18 C -0.6199 -1.5584 -3.277 0
M  V30 19 O -2.7871 2.5937 -1.6883 0
M  V30 20 O -0.9605 1.3888 -3.3013 0
M  V30 21 O -0.0276 -2.7723 -2.8149 0
M  V30 22 H 2.4898 -0.1623 4.8549 0
M  V30 23 H 0.9824 -2.112 0.5346 0
M  V30 24 H 2.4417 -2.6193 4.5385 0
M  V30 25 H -0.9201 -0.3858 0.5553 0
M  V30 26 H 1.6821 -3.5796 2.3818 0
M  V30 27 H -0.3279 2.3174 -0.7886 0
M  V30 28 H -1.775 -1.3673 -1.4742 0
M  V30 29 H -0.6716 2.3929 1.4193 0
M  V30 30 H -3.0001 0.8177 -0.7092 0
M  V30 31 H -2.706 0.3338 -3.1098 0
M  V30 32 H -1.4496 -1.8158 -3.9418 0
M  V30 33 H 0.1438 -1.0243 -3.8512 0
M  V30 34 H -2.1137 3.0099 -2.2607 0
M  V30 35 H -0.9482 1.0382 -4.2094 0
M  V30 36 H 0.6921 -2.4965 -2.2151 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 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 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 16 17
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 13 14 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
96647

>  <DATABASE_ID>
DB01920

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2N(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

$$$$
DB02241
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 O -3.3876 1.7734 -0.4028 0
M  V30 2 C -2.4659 1.0939 0.0294 0
M  V30 3 N -1.1805 1.4869 0.2286 0
M  V30 4 C -2.5389 -0.3708 0.5264 0 CFG=2
M  V30 5 C -0.5108 0.4703 0.7984 0
M  V30 6 C -0.6056 2.6954 -0.0334 0
M  V30 7 O -3.547 -0.4328 1.5496 0
M  V30 8 N -1.1409 -0.634 1.0304 0
M  V30 9 C -2.8178 -1.2969 -0.6828 0
M  V30 10 C 0.9333 0.7478 1.116 0
M  V30 11 C 0.6879 2.8911 0.2883 0
M  V30 12 O -4.8593 -0.2403 0.9285 0
M  V30 13 C -2.6871 -2.7808 -0.4054 0
M  V30 14 N 1.4785 1.9064 0.8585 0
M  V30 15 C 1.7428 -0.3706 1.7189 0
M  V30 16 C 1.3307 4.1957 -0.0022 0
M  V30 17 C -1.6267 -3.5155 -0.9574 0
M  V30 18 C -3.6318 -3.4487 0.3862 0
M  V30 19 C 2.2769 -1.314 0.6703 0
M  V30 20 C 0.6807 5.4172 0.2404 0
M  V30 21 C 2.6418 4.2257 -0.5067 0
M  V30 22 C -1.5116 -4.888 -0.721 0
M  V30 23 C -3.5147 -4.8188 0.6266 0
M  V30 24 C 1.7448 -2.6021 0.5315 0
M  V30 25 C 3.31 -0.9084 -0.1868 0
M  V30 26 C 1.3166 6.6305 -0.037 0
M  V30 27 C 3.2799 5.4386 -0.7841 0
M  V30 28 C -2.4578 -5.5277 0.0716 0
M  V30 29 C 2.2451 -3.4713 -0.4392 0
M  V30 30 C 3.8039 -1.7771 -1.1605 0
M  V30 31 C 2.6078 6.6319 -0.5482 0
M  V30 32 O -2.3837 -6.8649 0.3282 0
M  V30 33 C 3.2725 -3.059 -1.2854 0
M  V30 34 O 3.1889 7.8382 -0.8023 0
M  V30 35 H -1.2371 3.4451 -0.5 0
M  V30 36 H -3.8214 -1.1213 -1.0909 0
M  V30 37 H -2.1314 -1.0343 -1.5002 0
M  V30 38 H -4.9302 0.7231 1.0783 0
M  V30 39 H 1.1341 -0.9049 2.4573 0
M  V30 40 H 2.5856 0.0587 2.2749 0
M  V30 41 H -0.879 -3.0226 -1.5752 0
M  V30 42 H -4.4696 -2.9084 0.8224 0
M  V30 43 H -0.321 5.4438 0.6624 0
M  V30 44 H 3.1755 3.2945 -0.6874 0
M  V30 45 H -0.6844 -5.4342 -1.1614 0
M  V30 46 H -4.249 -5.3287 1.2433 0
M  V30 47 H 0.9353 -2.9386 1.1782 0
M  V30 48 H 3.7373 0.0888 -0.0971 0
M  V30 49 H 0.8075 7.5715 0.153 0
M  V30 50 H 4.2918 5.4276 -1.176 0
M  V30 51 H 1.8329 -4.4722 -0.532 0
M  V30 52 H 4.6069 -1.4549 -1.8182 0
M  V30 53 H -1.6077 -7.2242 -0.1308 0
M  V30 54 H 3.6616 -3.7375 -2.0399 0
M  V30 55 H 4.0886 7.6855 -1.1349 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 6 11
M  V30 11 1 7 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 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 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 26 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 31 34
M  V30 34 2 5 8
M  V30 35 1 11 14
M  V30 36 1 23 28
M  V30 37 1 27 31
M  V30 38 1 30 33
M  V30 39 1 6 35
M  V30 40 1 9 36
M  V30 41 1 9 37
M  V30 42 1 12 38
M  V30 43 1 15 39
M  V30 44 1 15 40
M  V30 45 1 17 41
M  V30 46 1 18 42
M  V30 47 1 20 43
M  V30 48 1 21 44
M  V30 49 1 22 45
M  V30 50 1 23 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 29 51
M  V30 56 1 30 52
M  V30 57 1 32 53
M  V30 58 1 33 54
M  V30 59 1 34 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
>  <Molecule Name>
5288011

>  <DATABASE_ID>
DB02241

>  <SMILES>
OO[C@]1(CC2=CC=C(O)C=C2)N=C2N(C=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C1=O

$$$$
DB01897
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.2801 0.3276 0.5734 0
M  V30 2 C 1.8541 -0.665 0.2239 0
M  V30 3 C 4.2078 -1.1748 0.7255 0
M  V30 4 N 0.677 -0.0857 -0.0083 0 CHG=1
M  V30 5 N 2.0967 -1.9769 0.2027 0
M  V30 6 C 3.3876 -2.2821 0.4869 0
M  V30 7 C 5.5514 -1.32 1.0271 0
M  V30 8 N -0.6123 -0.7231 -0.3161 0
M  V30 9 N 0.4454 1.3356 -0.2246 0
M  V30 10 C 3.9034 -3.5671 0.5456 0
M  V30 11 C 6.0755 -2.6126 1.0892 0
M  V30 12 N -1.459 0.2403 -0.8376 0
M  V30 13 C -1.2206 -1.8477 0.2925 0
M  V30 14 C -0.8203 1.3992 -0.7652 0
M  V30 15 C 5.2584 -3.7284 0.8504 0
M  V30 16 C -0.7389 -2.3952 1.4882 0
M  V30 17 C -2.3651 -2.4361 -0.2793 0
M  V30 18 C -1.4937 2.623 -1.259 0
M  V30 19 C -1.3648 -3.5118 2.0697 0
M  V30 20 C -2.9923 -3.5422 0.3099 0
M  V30 21 C -0.923 3.8355 -1.2116 0
M  V30 22 C -0.8316 -4.14 3.2811 0
M  V30 23 C -2.4809 -4.0775 1.4936 0
M  V30 24 C -1.5917 5.0482 -1.7068 0
M  V30 25 O 0.2733 -3.7573 3.6573 0
M  V30 26 N -1.57 -5.1133 3.9076 0
M  V30 27 C -3.0761 -5.2448 2.1573 0
M  V30 28 C -2.9462 5.3077 -1.457 0
M  V30 29 C -0.8379 6.0018 -2.404 0
M  V30 30 N -2.5947 -5.6203 3.3914 0
M  V30 31 O -3.9841 -5.827 1.5752 0
M  V30 32 C -3.5397 6.4854 -1.9187 0
M  V30 33 C -1.4331 7.1785 -2.8655 0
M  V30 34 C -2.7839 7.4185 -2.6247 0
M  V30 35 H 1.3962 -2.6623 -0.0314 0
M  V30 36 H 6.1894 -0.4603 1.2134 0
M  V30 37 H 1.1513 2.0597 -0.1786 0
M  V30 38 H 3.2835 -4.4398 0.3673 0
M  V30 39 H 7.1291 -2.759 1.327 0
M  V30 40 H 5.6884 -4.7282 0.907 0
M  V30 41 H 0.1009 -1.942 2.0106 0
M  V30 42 H -2.7847 -2.0284 -1.2005 0
M  V30 43 H -2.4871 2.4715 -1.6734 0
M  V30 44 H -3.8767 -3.9759 -0.1573 0
M  V30 45 H 0.0754 3.9987 -0.8201 0
M  V30 46 H -3.5574 4.6078 -0.8924 0
M  V30 47 H 0.218 5.8398 -2.6062 0
M  V30 48 H -4.592 6.6783 -1.7227 0
M  V30 49 H -0.8431 7.91 -3.4128 0
M  V30 50 H -3.2469 8.3352 -2.9829 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 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 13 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 2 18 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 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 2 32 34
M  V30 34 1 5 6
M  V30 35 1 11 15
M  V30 36 2 12 14
M  V30 37 1 20 23
M  V30 38 1 27 30
M  V30 39 1 33 34
M  V30 40 1 5 35
M  V30 41 1 7 36
M  V30 42 1 9 37
M  V30 43 1 10 38
M  V30 44 1 11 39
M  V30 45 1 15 40
M  V30 46 1 16 41
M  V30 47 1 17 42
M  V30 48 1 18 43
M  V30 49 1 20 44
M  V30 50 1 21 45
M  V30 51 1 28 46
M  V30 52 1 29 47
M  V30 53 1 32 48
M  V30 54 1 33 49
M  V30 55 1 34 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6105620

>  <DATABASE_ID>
DB01897

>  <SMILES>
O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(\C=C\C2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2

$$$$
DB02065
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 -2.6254 -0.5564 1.5109 0
M  V30 2 C -3.2697 0.6701 1.8376 0 CFG=1
M  V30 3 C -1.2052 -0.6048 1.7418 0 CFG=1
M  V30 4 O -3.4264 0.7726 3.2406 0
M  V30 5 C -2.5853 1.9126 1.2296 0 CFG=2
M  V30 6 C -0.4556 0.5536 1.056 0 CFG=2
M  V30 7 C -0.8666 -0.7598 3.2329 0
M  V30 8 O -2.8768 1.9741 -0.1808 0
M  V30 9 C -1.0607 1.9146 1.4303 0 CFG=2
M  V30 10 O -0.5745 0.4367 -0.3762 0
M  V30 11 O -1.4699 -1.9567 3.7319 0
M  V30 12 O -0.7027 2.2758 2.7632 0
M  V30 13 C 0.4154 -0.4105 -0.9724 0 CFG=2
M  V30 14 O 1.6868 0.24 -0.8883 0
M  V30 15 C 0.0156 -0.6469 -2.4424 0 CFG=2
M  V30 16 C 2.7416 -0.5253 -1.4921 0 CFG=1
M  V30 17 O -1.1889 -1.4219 -2.5367 0
M  V30 18 C 1.1299 -1.3935 -3.1813 0 CFG=2
M  V30 19 C 2.4722 -0.7071 -2.9815 0
M  V30 20 C 4.0513 0.2326 -1.2575 0
M  V30 21 O 0.8024 -1.4483 -4.573 0
M  V30 22 O 4.2806 0.3581 0.1447 0
M  V30 23 H -4.2764 0.6028 1.4077 0
M  V30 24 H -0.9077 -1.5443 1.2628 0
M  V30 25 H -4.2546 0.3115 3.4521 0
M  V30 26 H -3.0129 2.8128 1.6857 0
M  V30 27 H 0.602 0.5384 1.3471 0
M  V30 28 H 0.2146 -0.8528 3.3735 0
M  V30 29 H -1.2175 0.0649 3.8537 0
M  V30 30 H -2.3892 1.2316 -0.5984 0
M  V30 31 H -0.6398 2.68 0.7643 0
M  V30 32 H -2.4081 -1.8979 3.4696 0
M  V30 33 H 0.1374 2.7656 2.7201 0
M  V30 34 H 0.4486 -1.3661 -0.4361 0
M  V30 35 H -0.1896 0.3124 -2.9338 0
M  V30 36 H 2.7942 -1.4938 -0.9781 0
M  V30 37 H -1.3258 -1.5623 -3.4942 0
M  V30 38 H 1.1743 -2.4311 -2.8277 0
M  V30 39 H 2.4532 0.2662 -3.4892 0
M  V30 40 H 3.2691 -1.2893 -3.4584 0
M  V30 41 H 4.9014 -0.2968 -1.6972 0
M  V30 42 H 4.0072 1.2439 -1.6751 0
M  V30 43 H 1.4955 -1.9636 -5.0226 0
M  V30 44 H 3.4669 0.757 0.5069 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 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 20 22
M  V30 22 1 6 9
M  V30 23 1 18 19
M  V30 24 1 2 23
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 7 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 11 32
M  V30 34 1 12 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 19 40
M  V30 42 1 20 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=(9 2 3 5 6 9 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445801

>  <DATABASE_ID>
DB02065

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

$$$$
DB02213
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1243 -3.3649 2.9639 0
M  V30 2 N 2.5578 -2.6518 3.8045 0 CHG=1
M  V30 3 O 2.815 -2.6568 5.0171 0 CHG=-1
M  V30 4 C 1.5133 -1.7357 3.333 0
M  V30 5 C 1.1321 -1.7533 1.9855 0
M  V30 6 C 0.9089 -0.8506 4.2332 0
M  V30 7 C 0.1381 -0.8826 1.5308 0
M  V30 8 C -0.0789 0.0194 3.7736 0
M  V30 9 O -0.1376 -0.9887 0.1964 0
M  V30 10 C -0.4616 0.0045 2.4278 0
M  V30 11 C -1.2369 -0.2335 -0.3336 0 CFG=1
M  V30 12 O -0.929 1.168 -0.4224 0
M  V30 13 C -1.6109 -0.7765 -1.7275 0 CFG=2
M  V30 14 C 0.1948 1.4376 -1.29 0 CFG=1
M  V30 15 O -1.9407 -2.1717 -1.6962 0
M  V30 16 C -0.4533 -0.5397 -2.703 0 CFG=2
M  V30 17 C -0.0607 0.942 -2.7242 0 CFG=1
M  V30 18 C 0.4425 2.9475 -1.232 0
M  V30 19 O -0.8705 -0.9534 -4.0167 0
M  V30 20 O -1.1413 1.6511 -3.3587 0
M  V30 21 O 0.8082 3.3248 0.0949 0
M  V30 22 H 1.5953 -2.4406 1.2801 0
M  V30 23 H 1.195 -0.8247 5.2828 0
M  V30 24 H -0.553 0.7149 4.4635 0
M  V30 25 H -1.2283 0.7062 2.1123 0
M  V30 26 H -2.1138 -0.3641 0.3129 0
M  V30 27 H -2.505 -0.2557 -2.0921 0
M  V30 28 H 1.0731 0.9309 -0.8704 0
M  V30 29 H -1.8738 -2.4771 -2.6231 0
M  V30 30 H 0.4047 -1.1662 -2.4344 0
M  V30 31 H 0.823 1.0831 -3.3567 0
M  V30 32 H 1.2541 3.2428 -1.9033 0
M  V30 33 H -0.4582 3.5135 -1.4902 0
M  V30 34 H -1.4033 -0.207 -4.3625 0
M  V30 35 H -0.8252 2.5434 -3.5895 0
M  V30 36 H 0.1407 2.9177 0.6801 0
M  V30 END ATOM
M  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 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 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 8 10
M  V30 22 1 16 17
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 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 17 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 13 14 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445328

>  <DATABASE_ID>
DB02213

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=CC(=C2)N(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

$$$$
DB01768
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 7.5387 -2.882 1.12 0
M  V30 2 C 6.3557 -2.6214 1.3066 0
M  V30 3 O 5.5074 -2.2416 0.2818 0
M  V30 4 C 5.7736 -2.7023 2.6555 0
M  V30 5 C 4.153 -1.9485 0.5315 0
M  V30 6 C 4.4884 -2.4295 2.9256 0
M  V30 7 C 3.6146 -2.0281 1.8153 0
M  V30 8 C 3.3855 -1.5771 -0.5735 0
M  V30 9 C 3.9434 -2.5284 4.3196 0
M  V30 10 C 2.2592 -1.7167 1.9667 0
M  V30 11 C 2.0346 -1.2722 -0.4129 0
M  V30 12 C 1.476 -1.3405 0.8635 0
M  V30 13 O 1.3933 -0.9291 -1.5694 0
M  V30 14 C -0.0233 -0.6632 -1.5573 0 CFG=2
M  V30 15 O -0.2711 0.4784 -0.7373 0
M  V30 16 C -0.7997 -1.9967 -1.2525 0
M  V30 17 C -0.3592 -0.2529 -2.9942 0
M  V30 18 C -1.6248 0.9537 -0.7072 0 CFG=2
M  V30 19 O -1.7137 -2.1385 -0.4527 0
M  V30 20 O -0.3874 -3.0529 -1.9876 0
M  V30 21 C -1.8102 0.1879 -3.1316 0 CFG=1
M  V30 22 C -2.172 1.2961 -2.1145 0 CFG=1
M  V30 23 C -1.616 2.2132 0.1984 0 CFG=2
M  V30 24 O -1.9779 0.614 -4.4868 0
M  V30 25 N -3.6319 1.4954 -2.0582 0
M  V30 26 O -0.5977 3.1157 -0.2565 0
M  V30 27 C -1.3605 1.8628 1.6736 0 CFG=2
M  V30 28 C -4.3257 2.1791 -3.0259 0
M  V30 29 O -2.3844 0.9794 2.1518 0
M  V30 30 C -1.3471 3.1113 2.564 0
M  V30 31 O -3.7941 2.5987 -4.0484 0
M  V30 32 C -5.7987 2.3128 -2.7576 0
M  V30 33 O -1.1523 2.6947 3.9212 0
M  V30 34 H 6.4717 -3.0043 3.4282 0
M  V30 35 H 3.8427 -1.5287 -1.5584 0
M  V30 36 H 4.7119 -2.8389 5.0363 0
M  V30 37 H 3.1365 -3.2672 4.3703 0
M  V30 38 H 3.5593 -1.5597 4.6568 0
M  V30 39 H 1.7783 -1.7587 2.941 0
M  V30 40 H 0.4328 -1.1049 1.0522 0
M  V30 41 H -0.1403 -1.0592 -3.7067 0
M  V30 42 H 0.2954 0.5747 -3.3042 0
M  V30 43 H -2.2644 0.1939 -0.2473 0
M  V30 44 H -0.9265 -3.8102 -1.6773 0
M  V30 45 H -2.4773 -0.6708 -2.9917 0
M  V30 46 H -1.7296 2.2343 -2.4743 0
M  V30 47 H -2.5815 2.7267 0.1223 0
M  V30 48 H -2.6205 1.3572 -4.5097 0
M  V30 49 H -4.1562 1.08 -1.2951 0
M  V30 50 H 0.1831 2.5625 -0.4632 0
M  V30 51 H -0.4032 1.3421 1.7917 0
M  V30 52 H -2.3563 1.0591 3.1285 0
M  V30 53 H -0.5572 3.8173 2.2906 0
M  V30 54 H -2.3134 3.6243 2.5261 0
M  V30 55 H -6.3189 1.443 -3.1672 0
M  V30 56 H -6.1739 3.2221 -3.2351 0
M  V30 57 H -5.9959 2.3786 -1.6838 0
M  V30 58 H -0.1908 2.6246 4.0605 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 1 14 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 18 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 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 30 33
M  V30 33 1 6 7
M  V30 34 1 11 12
M  V30 35 1 21 22
M  V30 36 1 4 34
M  V30 37 1 8 35
M  V30 38 1 9 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 17 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 23 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 29 52
M  V30 55 1 30 53
M  V30 56 1 30 54
M  V30 57 1 32 55
M  V30 58 1 32 56
M  V30 59 1 32 57
M  V30 60 1 33 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 14 18 21 22 23 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448470

>  <DATABASE_ID>
DB01768

>  <SMILES>
[H]N([C@@H]1[C@@H](O)C[C@@](OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O

$$$$
DB02432
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.6816 -2.6401 6.0882 0
M  V30 2 C 4.6665 -2.4293 5.1336 0
M  V30 3 C 4.3661 -1.099 4.3988 0
M  V30 4 C 5.9989 -2.4166 5.8961 0
M  V30 5 C 4.622 -3.6247 4.1629 0
M  V30 6 C 5.1341 -0.5558 3.3428 0
M  V30 7 C 3.2148 -0.385 4.802 0
M  V30 8 O 6.7247 -3.3738 6.1322 0
M  V30 9 O 6.3174 -1.2145 6.4416 0
M  V30 10 O 4.7934 -3.6186 2.9512 0
M  V30 11 O 4.3218 -4.8014 4.7661 0
M  V30 12 C 6.3767 -1.203 2.8428 0
M  V30 13 C 4.7455 0.6582 2.738 0
M  V30 14 C 2.8386 0.8138 4.1921 0
M  V30 15 O 7.1471 -1.8216 3.5557 0
M  V30 16 O 6.4933 -1.0216 1.5043 0
M  V30 17 C 3.6012 1.3484 3.1552 0
M  V30 18 C 7.615 -1.6905 0.9272 0
M  V30 19 C 3.1851 2.631 2.4735 0
M  V30 20 C 2.3541 2.3817 1.208 0 CFG=2
M  V30 21 N 2.2187 3.6106 0.4228 0
M  V30 22 C 0.919 1.9343 1.5474 0
M  V30 23 C 2.0661 3.5721 -0.9411 0
M  V30 24 O 0.3086 2.345 2.5319 0
M  V30 25 N 0.3397 1.1403 0.5814 0
M  V30 26 O 2.0513 2.5282 -1.586 0
M  V30 27 C 1.8668 4.9199 -1.5769 0
M  V30 28 C -1.0034 0.5928 0.717 0 CFG=2
M  V30 29 C -1.2366 -0.6152 -0.2115 0
M  V30 30 C -2.133 1.6267 0.6221 0
M  V30 31 O -1.3462 -1.7417 0.2839 0
M  V30 32 N -1.3204 -0.4117 -1.5817 0
M  V30 33 C -2.0827 2.5651 -0.5789 0
M  V30 34 C -1.1652 0.881 -2.245 0
M  V30 35 C -1.6264 -1.5623 -2.434 0
M  V30 36 C -2.2771 1.8681 -1.9196 0
M  V30 37 C -3.0661 -1.5595 -2.8931 0
M  V30 38 C -4.0931 -1.8851 -1.9986 0
M  V30 39 C -3.4023 -1.2133 -4.2068 0
M  V30 40 C -5.4289 -1.865 -2.4108 0
M  V30 41 C -4.7401 -1.1935 -4.6152 0
M  V30 42 C -5.7765 -1.5183 -3.7255 0
M  V30 43 C -7.1837 -1.4971 -4.1584 0
M  V30 44 C -8.0138 -2.6159 -3.9773 0
M  V30 45 C -7.738 -0.3575 -4.7652 0
M  V30 46 C -9.3494 -2.5973 -4.3884 0
M  V30 47 C -9.0738 -0.3367 -5.176 0
M  V30 48 C -9.8787 -1.4572 -4.9874 0
M  V30 49 H 2.5844 -0.7626 5.608 0
M  V30 50 H 7.1783 -1.3873 6.8783 0
M  V30 51 H 4.3414 -5.4626 4.0433 0
M  V30 52 H 5.3484 1.0756 1.9319 0
M  V30 53 H 1.9369 1.3211 4.5355 0
M  V30 54 H 7.601 -1.507 -0.1505 0
M  V30 55 H 8.549 -1.2916 1.335 0
M  V30 56 H 7.5473 -2.77 1.0956 0
M  V30 57 H 2.6452 3.2703 3.1844 0
M  V30 58 H 4.0923 3.1941 2.215 0
M  V30 59 H 2.833 1.616 0.5856 0
M  V30 60 H 2.0438 4.4764 0.9193 0
M  V30 61 H 0.8887 0.9077 -0.2419 0
M  V30 62 H 0.7957 5.1279 -1.6453 0
M  V30 63 H 2.3038 4.9159 -2.579 0
M  V30 64 H 2.3498 5.7071 -0.9911 0
M  V30 65 H -1.0515 0.1826 1.7362 0
M  V30 66 H -3.1013 1.1096 0.6325 0
M  V30 67 H -2.1146 2.2509 1.5243 0
M  V30 68 H -2.8801 3.3101 -0.4642 0
M  V30 69 H -1.1419 3.1279 -0.5828 0
M  V30 70 H -1.1472 0.7156 -3.3285 0
M  V30 71 H -0.1891 1.2963 -1.9914 0
M  V30 72 H -0.9405 -1.5471 -3.2899 0
M  V30 73 H -1.4282 -2.506 -1.9126 0
M  V30 74 H -3.2566 1.3772 -1.9496 0
M  V30 75 H -2.2878 2.6427 -2.6963 0
M  V30 76 H -3.8563 -2.1547 -0.9703 0
M  V30 77 H -2.6275 -0.957 -4.9254 0
M  V30 78 H -6.2035 -2.1129 -1.6875 0
M  V30 79 H -4.9705 -0.9328 -5.6464 0
M  V30 80 H -7.6174 -3.5209 -3.521 0
M  V30 81 H -7.1301 0.5329 -4.911 0
M  V30 82 H -9.9735 -3.4749 -4.2416 0
M  V30 83 H -9.4844 0.5561 -5.6399 0
M  V30 84 H -10.9174 -1.442 -5.3065 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 2 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 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 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 28 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 42 43
M  V30 43 2 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 2 45 47
M  V30 47 2 46 48
M  V30 48 1 14 17
M  V30 49 1 34 36
M  V30 50 1 41 42
M  V30 51 1 47 48
M  V30 52 1 7 49
M  V30 53 1 9 50
M  V30 54 1 11 51
M  V30 55 1 13 52
M  V30 56 1 14 53
M  V30 57 1 18 54
M  V30 58 1 18 55
M  V30 59 1 18 56
M  V30 60 1 19 57
M  V30 61 1 19 58
M  V30 62 1 20 59
M  V30 63 1 21 60
M  V30 64 1 25 61
M  V30 65 1 27 62
M  V30 66 1 27 63
M  V30 67 1 27 64
M  V30 68 1 28 65
M  V30 69 1 30 66
M  V30 70 1 30 67
M  V30 71 1 33 68
M  V30 72 1 33 69
M  V30 73 1 34 70
M  V30 74 1 34 71
M  V30 75 1 35 72
M  V30 76 1 35 73
M  V30 77 1 36 74
M  V30 78 1 36 75
M  V30 79 1 38 76
M  V30 80 1 39 77
M  V30 81 1 40 78
M  V30 82 1 41 79
M  V30 83 1 44 80
M  V30 84 1 45 81
M  V30 85 1 46 82
M  V30 86 1 47 83
M  V30 87 1 48 84
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447522

>  <DATABASE_ID>
DB02432

>  <SMILES>
COC(=O)C1=C(C=CC(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=C1)C(F)(C(O)=O)C(O)=O

$$$$
DB02376
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4385 1.8875 1.8875 0
M  V30 2 N 1.124 2.0436 1.4591 0
M  V30 3 C 0.5871 1.0022 0.7421 0
M  V30 4 N 1.3182 -0.0255 0.4353 0
M  V30 5 C -0.8776 1.1349 0.3096 0 CFG=2
M  V30 6 C 0.66 -1.1454 -0.2818 0 CFG=1
M  V30 7 O -1.5519 2.1663 1.0314 0
M  V30 8 C -1.6245 -0.2002 0.4446 0 CFG=2
M  V30 9 C -0.7039 -1.4348 0.3703 0 CFG=2
M  V30 10 C 0.6011 -0.9148 -1.7986 0
M  V30 11 O -2.6387 -0.2817 -0.5795 0
M  V30 12 O -0.462 -1.9085 1.7087 0
M  V30 13 O 1.9137 -0.942 -2.3506 0
M  V30 14 H 2.7356 1.0831 1.4043 0
M  V30 15 H 0.5466 2.7553 1.9003 0
M  V30 16 H -0.8749 1.4537 -0.7393 0
M  V30 17 H 1.3064 -2.0152 -0.1034 0
M  V30 18 H -1.4667 2.9869 0.5152 0
M  V30 19 H -2.1757 -0.2112 1.3927 0
M  V30 20 H -1.2048 -2.2537 -0.1577 0
M  V30 21 H 0.1526 0.0455 -2.0599 0
M  V30 22 H 0.0232 -1.7112 -2.2787 0
M  V30 23 H -2.2201 -0.3172 -1.4535 0
M  V30 24 H 0.3236 -1.4338 2.0451 0
M  V30 25 H 1.8386 -0.7911 -3.3078 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 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 9
M  V30 14 1 1 14
M  V30 15 1 2 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 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 6 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445248

>  <DATABASE_ID>
DB02376

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

$$$$
DB01843
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 0.5577 4.3084 -0.5577 0
M  V30 2 C 0.2224 3.1696 -0.2704 0
M  V30 3 N -0.8102 2.7843 0.5495 0
M  V30 4 N 0.8516 2.037 -0.7339 0
M  V30 5 N -1.6374 3.6785 1.2481 0
M  V30 6 C -0.9055 1.4137 0.6264 0
M  V30 7 C 0.2094 0.8238 -0.2926 0 CFG=2
M  V30 8 O -1.7077 0.7572 1.2812 0
M  V30 9 O 1.2263 0.0623 0.3337 0
M  V30 10 C -0.4126 0.0598 -1.479 0 CFG=2
M  V30 11 C 0.7772 -1.2141 0.8326 0 CFG=1
M  V30 12 O -1.4779 0.7775 -2.1161 0
M  V30 13 C -0.9089 -1.3125 -1.023 0 CFG=2
M  V30 14 C 0.2025 -2.081 -0.2996 0 CFG=2
M  V30 15 C 1.9957 -1.8829 1.4824 0
M  V30 16 O -1.3355 -2.0516 -2.1809 0
M  V30 17 O -0.3576 -3.3096 0.1693 0
M  V30 18 O 2.5026 -1.0619 2.5322 0
M  V30 19 H 1.6567 2.0889 -1.3389 0
M  V30 20 H -2.6048 3.4084 1.0614 0
M  V30 21 H -1.5087 4.6004 0.8204 0
M  V30 22 H 0.3532 -0.0883 -2.2525 0
M  V30 23 H 0.033 -1.048 1.6202 0
M  V30 24 H -1.8968 0.1325 -2.7235 0
M  V30 25 H -1.8009 -1.2212 -0.3927 0
M  V30 26 H 0.9837 -2.3349 -1.0276 0
M  V30 27 H 1.7414 -2.8559 1.9113 0
M  V30 28 H 2.8037 -2.0177 0.7556 0
M  V30 29 H -1.5678 -2.9407 -1.8424 0
M  V30 30 H 0.3653 -3.8968 0.4535 0
M  V30 31 H 2.5776 -0.1599 2.1657 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 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 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 6 7
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 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 10 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445717

>  <DATABASE_ID>
DB01843

>  <SMILES>
[H]N([H])N1C(=O)N([H])[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

$$$$
DB02155
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.715 2.7035 0.7945 0
M  V30 2 C 0.7061 1.565 1.2331 0
M  V30 3 O 0.3624 0.447 0.5488 0
M  V30 4 C 1.0776 1.2239 2.6336 0
M  V30 5 C -0.0059 0.6154 -0.8418 0 CFG=1
M  V30 6 C 0.9607 -0.0735 3.1499 0
M  V30 7 C 1.5607 2.251 3.4573 0
M  V30 8 C 0.3515 -0.6798 -1.608 0 CFG=2
M  V30 9 C -1.4752 1.0547 -0.9392 0
M  V30 10 C 1.3193 -0.3359 4.4762 0
M  V30 11 C 1.9206 1.9881 4.7834 0
M  V30 12 N -0.1209 -0.6662 -2.9941 0
M  V30 13 C -0.0731 -1.9771 -0.8815 0
M  V30 14 C -2.5713 -0.0098 -0.8516 0
M  V30 15 C 1.7858 0.6951 5.3019 0
M  V30 16 C 0.5376 0.0408 -3.9762 0
M  V30 17 N -1.5056 -2.2544 -0.7872 0
M  V30 18 C -2.2605 -1.2588 -0.0355 0
M  V30 19 C 2.1796 0.3602 6.696 0
M  V30 20 O 1.5415 0.7097 -3.7638 0
M  V30 21 C -0.0639 -0.0014 -5.3366 0
M  V30 22 O 2.5926 -0.7703 6.949 0
M  V30 23 C 2.1392 1.3603 7.7885 0
M  V30 24 C -0.7807 -1.1151 -5.7978 0
M  V30 25 C 0.1166 1.1023 -6.1752 0
M  V30 26 C 1.0399 2.1973 8.0081 0
M  V30 27 C 3.2458 1.4146 8.6514 0
M  V30 28 C -1.3495 -1.1272 -7.0865 0
M  V30 29 C -0.4385 1.1068 -7.4545 0
M  V30 30 O -0.0682 2.107 7.2151 0
M  V30 31 C 1.061 3.1151 9.0562 0
M  V30 32 C 3.2684 2.3283 9.7044 0
M  V30 33 C -1.1674 0.0021 -7.8983 0
M  V30 34 C -2.13 -2.3424 -7.5784 0 CFG=2
M  V30 35 C 2.1766 3.1805 9.8945 0
M  V30 36 O 4.2829 2.4913 10.6065 0
M  V30 37 O -1.7111 0.0158 -9.1519 0
M  V30 38 C -3.3772 -2.5801 -6.7006 0
M  V30 39 C -1.2197 -3.5744 -7.6533 0
M  V30 40 C 5.383 1.594 10.5056 0
M  V30 41 C -4.3184 -3.6368 -7.2634 0
M  V30 42 H 0.6063 1.423 -1.2659 0
M  V30 43 H 0.5932 -0.8929 2.5371 0
M  V30 44 H 1.6642 3.2625 3.067 0
M  V30 45 H 1.4494 -0.7196 -1.6486 0
M  V30 46 H -1.6177 1.5918 -1.8863 0
M  V30 47 H -1.675 1.7918 -0.1509 0
M  V30 48 H 1.2316 -1.3485 4.867 0
M  V30 49 H 2.3079 2.8007 5.3922 0
M  V30 50 H -1.0173 -1.0847 -3.1938 0
M  V30 51 H 0.3712 -2.8232 -1.4217 0
M  V30 52 H 0.3692 -2.0163 0.121 0
M  V30 53 H -3.4644 0.4681 -0.427 0
M  V30 54 H -2.869 -0.301 -1.8678 0
M  V30 55 H -1.9133 -2.4005 -1.7066 0
M  V30 56 H -1.7846 -1.018 0.9214 0
M  V30 57 H -3.2169 -1.7293 0.2232 0
M  V30 58 H -0.8772 -1.9955 -5.1685 0
M  V30 59 H 0.6877 1.9625 -5.8305 0
M  V30 60 H 4.071 0.7315 8.4729 0
M  V30 61 H -0.2912 1.9767 -8.0878 0
M  V30 62 H -0.7654 2.6867 7.5664 0
M  V30 63 H 0.2236 3.7807 9.244 0
M  V30 64 H -2.484 -2.1531 -8.5991 0
M  V30 65 H 2.1926 3.895 10.7153 0
M  V30 66 H -1.4717 0.8476 -9.5925 0
M  V30 67 H -3.0873 -2.8733 -5.6841 0
M  V30 68 H -3.9374 -1.6406 -6.6058 0
M  V30 69 H -0.3095 -3.3538 -8.2228 0
M  V30 70 H -1.7238 -4.4064 -8.155 0
M  V30 71 H -0.9162 -3.9195 -6.659 0
M  V30 72 H 5.0607 0.5561 10.6402 0
M  V30 73 H 6.0833 1.8326 11.3119 0
M  V30 74 H 5.9115 1.7253 9.5556 0
M  V30 75 H -5.2245 -3.6954 -6.6515 0
M  V30 76 H -4.6177 -3.3922 -8.2875 0
M  V30 77 H -3.8554 -4.6278 -7.2634 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 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 1 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 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 2 31 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 11 15
M  V30 42 1 17 18
M  V30 43 1 29 33
M  V30 44 1 32 35
M  V30 45 1 5 42
M  V30 46 1 6 43
M  V30 47 1 7 44
M  V30 48 1 8 45
M  V30 49 1 9 46
M  V30 50 1 9 47
M  V30 51 1 10 48
M  V30 52 1 11 49
M  V30 53 1 12 50
M  V30 54 1 13 51
M  V30 55 1 13 52
M  V30 56 1 14 53
M  V30 57 1 14 54
M  V30 58 1 17 55
M  V30 59 1 18 56
M  V30 60 1 18 57
M  V30 61 1 24 58
M  V30 62 1 25 59
M  V30 63 1 27 60
M  V30 64 1 29 61
M  V30 65 1 30 62
M  V30 66 1 31 63
M  V30 67 1 34 64
M  V30 68 1 35 65
M  V30 69 1 37 66
M  V30 70 1 38 67
M  V30 71 1 38 68
M  V30 72 1 39 69
M  V30 73 1 39 70
M  V30 74 1 39 71
M  V30 75 1 40 72
M  V30 76 1 40 73
M  V30 77 1 40 74
M  V30 78 1 41 75
M  V30 79 1 41 76
M  V30 80 1 41 77
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448327

>  <DATABASE_ID>
DB02155

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

$$$$
DB02080
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8744 -1.093 -1.1712 0
M  V30 2 C -1.4877 0.1876 -0.8929 0
M  V30 3 C -3.128 -1.5268 -0.6314 0
M  V30 4 C -0.2637 0.5621 -1.442 0
M  V30 5 C -2.1952 1.1161 -0.1378 0
M  V30 6 C -3.3662 -2.974 -1.0627 0
M  V30 7 C 0.2541 1.8473 -1.2394 0
M  V30 8 C -1.6765 2.4027 0.0657 0
M  V30 9 O -2.5846 -3.8502 -0.2454 0
M  V30 10 C -0.4348 2.7979 -0.4694 0
M  V30 11 C -2.5596 -5.1976 -0.7314 0
M  V30 12 C 0.1037 4.2241 -0.2325 0
M  V30 13 C -1.4371 -5.4068 -1.7515 0
M  V30 14 C 0.1035 4.6367 1.2841 0
M  V30 15 C 1.4898 4.4775 -0.8616 0
M  V30 16 C -0.8707 5.192 -0.9647 0
M  V30 17 O -0.1799 -5.4539 -1.0714 0
M  V30 18 C 1.1067 4.0304 2.3203 0
M  V30 19 C 0.9203 -5.4692 -1.9859 0
M  V30 20 C 1.2758 2.5106 2.2081 0
M  V30 21 C 0.545 4.3375 3.731 0
M  V30 22 C 2.4915 4.7016 2.2387 0
M  V30 23 C 2.2205 -5.6678 -1.2089 0
M  V30 24 O 2.3626 -7.0516 -0.8649 0
M  V30 25 C 3.4977 -7.2689 -0.0385 0
M  V30 26 H -3.9309 -0.9026 -1.0404 0
M  V30 27 H -3.1061 -1.4643 0.4628 0
M  V30 28 H 0.2986 -0.1543 -2.0357 0
M  V30 29 H -3.1537 0.8789 0.3108 0
M  V30 30 H -4.4213 -3.2306 -0.9181 0
M  V30 31 H -3.1022 -3.1009 -2.1179 0
M  V30 32 H 1.2117 2.0733 -1.6994 0
M  V30 33 H -2.2709 3.097 0.6555 0
M  V30 34 H -3.5333 -5.4566 -1.1628 0
M  V30 35 H -2.3903 -5.8416 0.1379 0
M  V30 36 H -1.5851 -6.3627 -2.2653 0
M  V30 37 H -1.4221 -4.5962 -2.4873 0
M  V30 38 H -0.9101 4.4776 1.6757 0
M  V30 39 H 0.2318 5.7294 1.3266 0
M  V30 40 H 1.4519 4.4082 -1.9559 0
M  V30 41 H 2.2372 3.7543 -0.5243 0
M  V30 42 H 1.8559 5.4821 -0.6202 0
M  V30 43 H -0.5193 6.2289 -0.9025 0
M  V30 44 H -0.9627 4.9371 -2.0276 0
M  V30 45 H -1.8783 5.1668 -0.5336 0
M  V30 46 H 0.9483 -4.5054 -2.5057 0
M  V30 47 H 0.782 -6.2779 -2.7123 0
M  V30 48 H 1.9064 2.1263 3.019 0
M  V30 49 H 0.3128 1.9948 2.2788 0
M  V30 50 H 1.7612 2.2225 1.2719 0
M  V30 51 H -0.4288 3.858 3.8829 0
M  V30 52 H 1.2162 3.9731 4.5173 0
M  V30 53 H 0.415 5.4159 3.8784 0
M  V30 54 H 3.1195 4.4085 3.0888 0
M  V30 55 H 3.0415 4.4217 1.3386 0
M  V30 56 H 2.4064 5.7939 2.2578 0
M  V30 57 H 3.0707 -5.3814 -1.8374 0
M  V30 58 H 2.2146 -5.0616 -0.2957 0
M  V30 59 H 3.5676 -8.3386 0.1762 0
M  V30 60 H 3.3919 -6.7294 0.9076 0
M  V30 61 H 4.4116 -6.9547 -0.5518 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 8 10
M  V30 26 1 3 26
M  V30 27 1 3 27
M  V30 28 1 4 28
M  V30 29 1 5 29
M  V30 30 1 6 30
M  V30 31 1 6 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 11 34
M  V30 35 1 11 35
M  V30 36 1 13 36
M  V30 37 1 13 37
M  V30 38 1 14 38
M  V30 39 1 14 39
M  V30 40 1 15 40
M  V30 41 1 15 41
M  V30 42 1 15 42
M  V30 43 1 16 43
M  V30 44 1 16 44
M  V30 45 1 16 45
M  V30 46 1 19 46
M  V30 47 1 19 47
M  V30 48 1 20 48
M  V30 49 1 20 49
M  V30 50 1 20 50
M  V30 51 1 21 51
M  V30 52 1 21 52
M  V30 53 1 21 53
M  V30 54 1 22 54
M  V30 55 1 22 55
M  V30 56 1 22 56
M  V30 57 1 23 57
M  V30 58 1 23 58
M  V30 59 1 25 59
M  V30 60 1 25 60
M  V30 61 1 25 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446308

>  <DATABASE_ID>
DB02080

>  <SMILES>
COCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C

$$$$
DB02323
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 100 106 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.4838 -0.0799 -6.8118 0
M  V30 2 C -4.1928 -0.6693 -5.7808 0
M  V30 3 O -3.0475 -1.3832 -5.59 0
M  V30 4 C -5.045 -0.6935 -4.5357 0
M  V30 5 C -2.0999 -1.263 -6.6639 0
M  V30 6 C -5.3251 0.732 -4.0672 0
M  V30 7 C -0.8415 -2.0652 -6.3406 0 CFG=1
M  V30 8 C -6.0956 0.8118 -2.7463 0
M  V30 9 O -0.2122 -1.5648 -5.1417 0
M  V30 10 C -1.0915 -3.5463 -6.0774 0 CFG=1
M  V30 11 C -5.4217 0.1527 -1.5381 0
M  V30 12 C 0.4655 -2.6809 -4.5036 0 CFG=2
M  V30 13 O -1.2506 -4.3184 -7.2621 0
M  V30 14 C 0.1925 -3.9269 -5.3557 0 CFG=2
M  V30 15 C -4.0085 0.6714 -1.2643 0
M  V30 16 N -0.0232 -2.8186 -3.1429 0
M  V30 17 O 1.2357 -4.1233 -6.3257 0
M  V30 18 C -3.4072 0.0145 -0.0206 0
M  V30 19 C 0.6101 -3.5219 -2.1543 0
M  V30 20 C -1.1908 -2.3357 -2.6164 0
M  V30 21 C -1.9489 0.4347 0.1772 0
M  V30 22 N 1.7879 -4.1603 -2.2279 0
M  V30 23 C -0.2383 -3.4511 -1.0624 0
M  V30 24 N -1.3674 -2.7205 -1.3689 0
M  V30 25 C -1.3082 -0.3208 1.3457 0
M  V30 26 C 2.0893 -4.7489 -1.053 0
M  V30 27 C 0.1788 -4.1143 0.1036 0
M  V30 28 C 0.2071 -0.096 1.4261 0 CFG=2
M  V30 29 N 1.3647 -4.7622 0.0877 0
M  V30 30 N -0.5641 -4.1445 1.2669 0
M  V30 31 C 0.9604 -0.9208 2.5129 0 CFG=2
M  V30 32 C 0.5939 1.382 1.6851 0
M  V30 33 O 0.1848 -1.9427 3.1069 0
M  V30 34 C 1.4591 0.1224 3.5368 0 CFG=2
M  V30 35 C 1.8219 1.2774 2.5827 0 CFG=2
M  V30 36 C 2.7325 -0.2846 4.2921 0
M  V30 37 C 0.3473 0.4492 4.5654 0
M  V30 38 C 2.3048 2.5168 3.3365 0 CFG=1
M  V30 39 C 3.3713 0.9079 5.0294 0
M  V30 40 C 3.5985 2.1481 4.1242 0 CFG=2
M  V30 41 C 2.608 3.691 2.4037 0
M  V30 42 C 4.1829 3.3685 4.8331 0
M  V30 43 C 2.9466 4.9316 3.2248 0
M  V30 44 C 3.8985 4.6712 4.3671 0
M  V30 45 C 5.0833 3.2266 5.9052 0
M  V30 46 C 4.4713 5.7838 5.0076 0
M  V30 47 C 5.6536 4.3396 6.5295 0
M  V30 48 C 5.3384 5.6113 6.0769 0
M  V30 49 O 5.8669 6.7261 6.6567 0
M  V30 50 H -4.5198 -1.2605 -3.7602 0
M  V30 51 H -5.9719 -1.2307 -4.762 0
M  V30 52 H -1.8346 -0.2048 -6.774 0
M  V30 53 H -2.5498 -1.6323 -7.5925 0
M  V30 54 H -5.9103 1.252 -4.8369 0
M  V30 55 H -4.3855 1.292 -3.9874 0
M  V30 56 H -0.1344 -1.9335 -7.1699 0
M  V30 57 H -7.0851 0.358 -2.8824 0
M  V30 58 H -6.2716 1.8701 -2.5156 0
M  V30 59 H -1.9489 -3.7112 -5.4147 0
M  V30 60 H -5.3965 -0.9343 -1.6765 0
M  V30 61 H -6.0488 0.3331 -0.6558 0
M  V30 62 H 1.5312 -2.4321 -4.4509 0
M  V30 63 H -2.1448 -4.1492 -7.612 0
M  V30 64 H 0.1026 -4.8589 -4.7896 0
M  V30 65 H -4.0301 1.7598 -1.1334 0
M  V30 66 H -3.3616 0.4589 -2.1225 0
M  V30 67 H 0.8192 -4.6369 -7.049 0
M  V30 68 H -3.4637 -1.0757 -0.1239 0
M  V30 69 H -3.9944 0.2853 0.865 0
M  V30 70 H -1.8749 -1.7142 -3.1798 0
M  V30 71 H -1.9004 1.5155 0.3538 0
M  V30 72 H -1.3843 0.2331 -0.7406 0
M  V30 73 H -1.794 -0.0229 2.2815 0
M  V30 74 H -1.5046 -1.39 1.2175 0
M  V30 75 H 3.0346 -5.2836 -1.0178 0
M  V30 76 H 0.6369 -0.3893 0.4577 0
M  V30 77 H -1.5213 -3.815 1.226 0
M  V30 78 H -0.2665 -4.7973 1.9793 0
M  V30 79 H 1.825 -1.4053 2.0394 0
M  V30 80 H 0.8173 1.898 0.7454 0
M  V30 81 H -0.2114 1.9337 2.1825 0
M  V30 82 H 0.0274 -2.6134 2.4119 0
M  V30 83 H 2.6517 0.953 1.9327 0
M  V30 84 H 3.4715 -0.6888 3.588 0
M  V30 85 H 2.5187 -1.0881 5.0072 0
M  V30 86 H 0.6189 1.2682 5.2367 0
M  V30 87 H 0.1401 -0.4204 5.1999 0
M  V30 88 H -0.5955 0.732 4.0906 0
M  V30 89 H 1.5275 2.8464 4.038 0
M  V30 90 H 4.3265 0.5569 5.4368 0
M  V30 91 H 2.7567 1.187 5.8937 0
M  V30 92 H 4.3632 1.8558 3.3879 0
M  V30 93 H 1.7516 3.9184 1.7592 0
M  V30 94 H 3.4474 3.4396 1.7427 0
M  V30 95 H 3.3691 5.6903 2.555 0
M  V30 96 H 2.021 5.3441 3.6467 0
M  V30 97 H 5.3651 2.244 6.2728 0
M  V30 98 H 4.2408 6.7914 4.6702 0
M  V30 99 H 6.3386 4.1891 7.3574 0
M  V30 100 H 6.4415 6.448 7.3883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 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 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 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 44 46
M  V30 46 2 45 47
M  V30 47 2 46 48
M  V30 48 1 48 49
M  V30 49 1 12 14
M  V30 50 1 23 24
M  V30 51 1 27 29
M  V30 52 1 34 35
M  V30 53 1 39 40
M  V30 54 1 43 44
M  V30 55 1 47 48
M  V30 56 1 4 50
M  V30 57 1 4 51
M  V30 58 1 5 52
M  V30 59 1 5 53
M  V30 60 1 6 54
M  V30 61 1 6 55
M  V30 62 1 7 56
M  V30 63 1 8 57
M  V30 64 1 8 58
M  V30 65 1 10 59
M  V30 66 1 11 60
M  V30 67 1 11 61
M  V30 68 1 12 62
M  V30 69 1 13 63
M  V30 70 1 14 64
M  V30 71 1 15 65
M  V30 72 1 15 66
M  V30 73 1 17 67
M  V30 74 1 18 68
M  V30 75 1 18 69
M  V30 76 1 20 70
M  V30 77 1 21 71
M  V30 78 1 21 72
M  V30 79 1 25 73
M  V30 80 1 25 74
M  V30 81 1 26 75
M  V30 82 1 28 76
M  V30 83 1 30 77
M  V30 84 1 30 78
M  V30 85 1 31 79
M  V30 86 1 32 80
M  V30 87 1 32 81
M  V30 88 1 33 82
M  V30 89 1 35 83
M  V30 90 1 36 84
M  V30 91 1 36 85
M  V30 92 1 37 86
M  V30 93 1 37 87
M  V30 94 1 37 88
M  V30 95 1 38 89
M  V30 96 1 39 90
M  V30 97 1 39 91
M  V30 98 1 40 92
M  V30 99 1 41 93
M  V30 100 1 41 94
M  V30 101 1 43 95
M  V30 102 1 43 96
M  V30 103 1 45 97
M  V30 104 1 46 98
M  V30 105 1 47 99
M  V30 106 1 49 100
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 7 10 12 14 28 31 34 35 38 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446201

>  <DATABASE_ID>
DB02323

>  <SMILES>
[H][C@]1(CCCCCCCCC(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

$$$$
DB02194
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.527 -2.4923 -2.8142 0
M  V30 2 C -0.8292 -2.3686 -1.8184 0
M  V30 3 N -1.0756 -1.6029 -0.7208 0
M  V30 4 C 0.5176 -3.0741 -1.513 0 CFG=2
M  V30 5 C -0.1015 -1.8241 0.1816 0
M  V30 6 C -2.1151 -0.7515 -0.492 0
M  V30 7 O 0.407 -4.4814 -1.6251 0
M  V30 8 N 0.8431 -2.6626 -0.1121 0
M  V30 9 C 1.6098 -2.5958 -2.4922 0
M  V30 10 C -0.2471 -1.076 1.4799 0
M  V30 11 C -2.1891 -0.1072 0.6886 0
M  V30 12 C 1.7538 -1.0958 -2.6335 0
M  V30 13 N -1.247 -0.2636 1.6927 0
M  V30 14 C 0.8028 -1.2974 2.538 0
M  V30 15 C -3.3011 0.8402 0.9417 0
M  V30 16 C 1.0676 -0.4078 -3.646 0
M  V30 17 C 2.5454 -0.3683 -1.736 0
M  V30 18 C 2.0667 -0.5131 2.2903 0
M  V30 19 C -4.6264 0.5474 0.5806 0
M  V30 20 C -3.0386 2.0593 1.5889 0
M  V30 21 C 1.1632 0.9813 -3.7522 0
M  V30 22 C 2.6398 1.0195 -1.8408 0
M  V30 23 C 3.285 -1.1737 2.0828 0
M  V30 24 C 2.0452 0.8887 2.2858 0
M  V30 25 C -5.6537 1.4589 0.8401 0
M  V30 26 C -4.065 2.9722 1.8499 0
M  V30 27 C 1.9484 1.684 -2.8451 0
M  V30 28 C 4.4572 -0.4461 1.8709 0
M  V30 29 C 3.218 1.6139 2.0722 0
M  V30 30 C -5.3652 2.6628 1.4696 0
M  V30 31 O 2.0663 3.0407 -2.9093 0
M  V30 32 C 4.4235 0.9467 1.8651 0
M  V30 33 O -6.398 3.5208 1.7036 0
M  V30 34 H -2.8315 -0.631 -1.2985 0
M  V30 35 H 0.2051 -4.7838 -0.7244 0
M  V30 36 H 2.5784 -3.0188 -2.1918 0
M  V30 37 H 1.4198 -3.0266 -3.4853 0
M  V30 38 H 1.012 -2.3713 2.6058 0
M  V30 39 H 0.3945 -1.0042 3.5133 0
M  V30 40 H 0.4454 -0.9506 -4.3565 0
M  V30 41 H 3.0907 -0.8763 -0.9438 0
M  V30 42 H -4.8807 -0.3974 0.1069 0
M  V30 43 H -2.0228 2.3045 1.8934 0
M  V30 44 H 0.6198 1.4909 -4.5414 0
M  V30 45 H 3.2515 1.5783 -1.1386 0
M  V30 46 H 3.3304 -2.2607 2.0805 0
M  V30 47 H 1.113 1.4261 2.4516 0
M  V30 48 H -6.6765 1.2258 0.5577 0
M  V30 49 H -3.8286 3.9067 2.3484 0
M  V30 50 H 5.3975 -0.9669 1.7092 0
M  V30 51 H 3.1905 2.7006 2.0674 0
M  V30 52 H 1.5531 3.3583 -3.6701 0
M  V30 53 H 5.3363 1.5126 1.6988 0
M  V30 54 H -6.0517 4.3055 2.1594 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 2 5 8
M  V30 34 1 11 13
M  V30 35 1 22 27
M  V30 36 1 26 30
M  V30 37 1 29 32
M  V30 38 1 6 34
M  V30 39 1 7 35
M  V30 40 1 9 36
M  V30 41 1 9 37
M  V30 42 1 14 38
M  V30 43 1 14 39
M  V30 44 1 16 40
M  V30 45 1 17 41
M  V30 46 1 19 42
M  V30 47 1 20 43
M  V30 48 1 21 44
M  V30 49 1 22 45
M  V30 50 1 23 46
M  V30 51 1 24 47
M  V30 52 1 25 48
M  V30 53 1 26 49
M  V30 54 1 28 50
M  V30 55 1 29 51
M  V30 56 1 31 52
M  V30 57 1 32 53
M  V30 58 1 33 54
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
>  <Molecule Name>
5287994

>  <DATABASE_ID>
DB02194

>  <SMILES>
OC1=CC=C(C[C@@]2(O)N=C3N(C=C(N=C3CC3=CC=CC=C3)C3=CC=C(O)C=C3)C2=O)C=C1

$$$$
DB02226
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 95 102 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -4.719 -7.8477 -2.3973 0
M  V30 2 C -5.9457 -7.425 -2.7311 0
M  V30 3 C -3.8743 -6.9885 -1.781 0
M  V30 4 C -6.3959 -6.1137 -2.4827 0
M  V30 5 C -6.8065 -8.3286 -3.3414 0
M  V30 6 C -4.1976 -5.6555 -1.5178 0
M  V30 7 C -2.519 -7.5573 -1.4484 0
M  V30 8 C -5.4904 -5.2114 -1.8642 0
M  V30 9 C -7.728 -5.779 -2.8287 0
M  V30 10 C -8.1109 -7.9823 -3.7001 0
M  V30 11 C -3.2102 -4.7403 -0.8302 0
M  V30 12 C -1.7647 -6.743 -0.404 0
M  V30 13 N -5.8332 -3.8583 -1.672 0
M  V30 14 C -8.5764 -6.7031 -3.4365 0
M  V30 15 C -1.7786 -5.273 -0.7928 0
M  V30 16 C -5.7614 -2.9987 -2.8558 0
M  V30 17 C -5.9661 -1.5285 -2.4906 0
M  V30 18 N -4.8258 -0.9829 -1.7863 0
M  V30 19 N -4.6359 -1.2593 -0.4841 0
M  V30 20 C -3.8258 -0.1991 -2.2785 0
M  V30 21 N -3.5074 -0.6723 -0.1132 0
M  V30 22 C -2.9928 -0.0107 -1.1974 0
M  V30 23 C -1.7245 0.7526 -1.0881 0
M  V30 24 C -1.9661 2.2089 -0.6836 0
M  V30 25 C -0.6736 3.0131 -0.5148 0
M  V30 26 C 0.1283 2.6024 0.7226 0
M  V30 27 C 1.3601 3.4905 0.911 0
M  V30 28 C 2.1353 3.0935 2.1729 0
M  V30 29 N 3.3784 3.9073 2.3199 0
M  V30 30 C 4.6208 3.4106 1.8615 0
M  V30 31 C 3.3177 5.1994 2.9151 0
M  V30 32 C 5.7829 4.1053 1.9742 0
M  V30 33 C 4.6501 2.0619 1.2389 0
M  V30 34 C 4.5856 5.9843 3.0589 0
M  V30 35 C 2.1746 5.7691 3.359 0
M  V30 36 C 5.7607 5.46 2.6051 0
M  V30 37 C 7.0811 3.576 1.5073 0
M  V30 38 C 4.8622 0.9237 2.0318 0
M  V30 39 C 4.5006 1.9165 -0.1477 0
M  V30 40 C 4.5223 7.3076 3.6951 0
M  V30 41 C 2.1116 7.113 3.9779 0
M  V30 42 C 7.0578 6.1659 2.6942 0
M  V30 43 C 8.2033 4.2973 1.6453 0
M  V30 44 C 4.9145 -0.341 1.4447 0
M  V30 45 C 4.5535 0.6498 -0.7307 0
M  V30 46 C 3.3767 7.845 4.1251 0
M  V30 47 N 1.0148 7.657 4.3881 0
M  V30 48 C 8.1961 5.6112 2.2414 0
M  V30 49 N 9.4093 3.733 1.1852 0 CHG=1
M  V30 50 C 4.7608 -0.4764 0.0652 0
M  V30 51 H -6.4516 -9.3384 -3.535 0
M  V30 52 H -2.6309 -8.5873 -1.0899 0
M  V30 53 H -1.9338 -7.5959 -2.3755 0
M  V30 54 H -8.1147 -4.789 -2.5992 0
M  V30 55 H -8.7584 -8.7178 -4.1696 0
M  V30 56 H -3.5571 -4.581 0.1986 0
M  V30 57 H -3.1859 -3.766 -1.3305 0
M  V30 58 H -0.7336 -7.1051 -0.3266 0
M  V30 59 H -2.2283 -6.8704 0.5822 0
M  V30 60 H -5.4709 -3.4437 -0.8103 0
M  V30 61 H -9.5957 -6.4257 -3.6911 0
M  V30 62 H -1.1852 -4.6853 -0.0834 0
M  V30 63 H -1.3118 -5.1504 -1.7785 0
M  V30 64 H -4.7928 -3.1259 -3.3561 0
M  V30 65 H -6.5411 -3.2846 -3.5699 0
M  V30 66 H -6.8481 -1.386 -1.8558 0
M  V30 67 H -6.1016 -0.932 -3.3996 0
M  V30 68 H -3.7889 0.1398 -3.3029 0
M  V30 69 H -1.1919 0.7184 -2.0461 0
M  V30 70 H -1.0833 0.2525 -0.354 0
M  V30 71 H -2.5503 2.2528 0.2445 0
M  V30 72 H -2.5778 2.6956 -1.4545 0
M  V30 73 H -0.9401 4.0739 -0.4282 0
M  V30 74 H -0.0535 2.9145 -1.4138 0
M  V30 75 H 0.4514 1.5595 0.6336 0
M  V30 76 H -0.5103 2.6703 1.6117 0
M  V30 77 H 2.0044 3.4115 0.0288 0
M  V30 78 H 1.0493 4.5398 0.9714 0
M  V30 79 H 2.3508 2.0208 2.1495 0
M  V30 80 H 1.5021 3.1999 3.0623 0
M  V30 81 H 1.2146 5.2787 3.2877 0
M  V30 82 H 7.1059 2.5899 1.0558 0
M  V30 83 H 4.9658 1.0185 3.111 0
M  V30 84 H 4.3271 2.788 -0.7755 0
M  V30 85 H 5.4119 7.9036 3.8451 0
M  V30 86 H 7.1188 7.1576 3.1262 0
M  V30 87 H 5.0588 -1.2238 2.0638 0
M  V30 88 H 4.4194 0.5375 -1.8043 0
M  V30 89 H 3.329 8.8215 4.5935 0
M  V30 90 H 0.2065 7.048 4.2323 0
M  V30 91 H 9.1215 6.1725 2.3281 0
M  V30 92 H 10.2227 4.3364 1.3559 0
M  V30 93 H 9.3813 3.5561 0.1722 0
M  V30 94 H 9.6085 2.8366 1.6494 0
M  V30 95 H 4.7873 -1.4649 -0.3888 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 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 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 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 2 40 46
M  V30 46 2 41 47
M  V30 47 2 42 48
M  V30 48 1 43 49
M  V30 49 2 44 50
M  V30 50 2 6 8
M  V30 51 2 10 14
M  V30 52 1 12 15
M  V30 53 1 21 22
M  V30 54 2 34 36
M  V30 55 1 41 46
M  V30 56 1 43 48
M  V30 57 1 45 50
M  V30 58 1 5 51
M  V30 59 1 7 52
M  V30 60 1 7 53
M  V30 61 1 9 54
M  V30 62 1 10 55
M  V30 63 1 11 56
M  V30 64 1 11 57
M  V30 65 1 12 58
M  V30 66 1 12 59
M  V30 67 1 13 60
M  V30 68 1 14 61
M  V30 69 1 15 62
M  V30 70 1 15 63
M  V30 71 1 16 64
M  V30 72 1 16 65
M  V30 73 1 17 66
M  V30 74 1 17 67
M  V30 75 1 20 68
M  V30 76 1 23 69
M  V30 77 1 23 70
M  V30 78 1 24 71
M  V30 79 1 24 72
M  V30 80 1 25 73
M  V30 81 1 25 74
M  V30 82 1 26 75
M  V30 83 1 26 76
M  V30 84 1 27 77
M  V30 85 1 27 78
M  V30 86 1 28 79
M  V30 87 1 28 80
M  V30 88 1 35 81
M  V30 89 1 37 82
M  V30 90 1 38 83
M  V30 91 1 39 84
M  V30 92 1 40 85
M  V30 93 1 42 86
M  V30 94 1 44 87
M  V30 95 1 45 88
M  V30 96 1 46 89
M  V30 97 1 47 90
M  V30 98 1 48 91
M  V30 99 1 49 92
M  V30 100 1 49 93
M  V30 101 1 49 94
M  V30 102 1 50 95
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
102194235

>  <DATABASE_ID>
DB02226

>  <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN(CCNC2=C3CCCCC3=NC3=C2C=CC=C3)N=N1

$$$$
DB02525
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8293 1.7283 1.1781 0
M  V30 2 N 1.4529 1.8902 1.1334 0
M  V30 3 C 0.6981 0.9747 0.4351 0
M  V30 4 N -0.5802 1.0054 0.626 0
M  V30 5 C 1.4094 -0.0323 -0.4812 0 CFG=2
M  V30 6 C -1.4989 0.0845 -0.0791 0 CFG=1
M  V30 7 O 2.4499 0.5602 -1.2621 0
M  V30 8 C 0.4316 -0.6994 -1.4381 0 CFG=2
M  V30 9 C -0.8092 -1.1444 -0.6802 0 CFG=1
M  V30 10 C -2.6117 -0.3336 0.8962 0
M  V30 11 O 1.0578 -1.8563 -2.0258 0
M  V30 12 O -0.4437 -2.1031 0.3223 0
M  V30 13 O -3.5206 0.75 1.1074 0
M  V30 14 H 3.1531 2.5885 1.5119 0
M  V30 15 H 0.9721 2.445 1.8386 0
M  V30 16 H 1.891 -0.7814 0.1595 0
M  V30 17 H -1.9484 0.6675 -0.8938 0
M  V30 18 H 2.9673 1.0742 -0.6088 0
M  V30 19 H 0.1633 -0.0261 -2.2613 0
M  V30 20 H -1.4973 -1.6639 -1.3578 0
M  V30 21 H -2.1961 -0.6284 1.8662 0
M  V30 22 H -3.1947 -1.1669 0.4908 0
M  V30 23 H 1.9021 -1.5221 -2.3908 0
M  V30 24 H 0.0969 -2.7669 -0.1524 0
M  V30 25 H -4.0527 0.5158 1.886 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 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 9
M  V30 14 1 1 14
M  V30 15 1 2 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 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 6 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448963

>  <DATABASE_ID>
DB02525

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

$$$$
DB02258
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8006 0.0799 -8.3394 0
M  V30 2 C 2.46 0.8635 -7.4726 0
M  V30 3 O 2.5085 2.192 -7.6749 0
M  V30 4 C 1.9627 0.5037 -6.1229 0
M  V30 5 C 1.8645 -0.8539 -5.793 0
M  V30 6 C 1.5945 1.4726 -5.1853 0
M  V30 7 C 1.4003 -1.2542 -4.5297 0
M  V30 8 C 1.1312 1.0856 -3.925 0
M  V30 9 C 1.0296 -0.2721 -3.5822 0
M  V30 10 C 1.2937 -2.6103 -4.1893 0
M  V30 11 C 0.5652 -0.6722 -2.3172 0
M  V30 12 C 0.8307 -2.9946 -2.9284 0
M  V30 13 C 0.4708 -2.0303 -1.9812 0
M  V30 14 C -0.0224 -2.4786 -0.6359 0
M  V30 15 N -0.4841 -3.6932 -0.5177 0
M  V30 16 C 0.0455 -1.5109 0.4912 0
M  V30 17 O -0.8736 -3.9923 0.7925 0
M  V30 18 C -1.1339 -1.0056 1.0414 0
M  V30 19 C 1.2801 -1.0959 0.9718 0
M  V30 20 C -1.108 -0.0615 2.0913 0
M  V30 21 C 1.3264 -0.1498 1.9938 0
M  V30 22 C 0.1499 0.4012 2.5546 0
M  V30 23 C -2.4364 0.4519 2.6634 0
M  V30 24 C 0.2772 1.444 3.675 0
M  V30 25 C -2.2305 1.2014 3.9982 0
M  V30 26 C -3.0893 1.3934 1.6272 0
M  V30 27 C -3.4215 -0.7042 2.9584 0
M  V30 28 C -1.0618 2.1697 3.9329 0
M  V30 29 C 1.3085 2.5427 3.3231 0
M  V30 30 C 0.7464 0.7324 4.9633 0
M  V30 31 H 2.848 2.2768 -8.5906 0
M  V30 32 H 2.1518 -1.6032 -6.5294 0
M  V30 33 H 1.6629 2.5315 -5.4231 0
M  V30 34 H 0.8497 1.857 -3.2105 0
M  V30 35 H 1.5689 -3.3833 -4.904 0
M  V30 36 H 0.2662 0.0907 -1.6022 0
M  V30 37 H 0.7579 -4.0539 -2.6909 0
M  V30 38 H -1.1684 -4.9178 0.7163 0
M  V30 39 H -2.0775 -1.3623 0.6354 0
M  V30 40 H 2.2009 -1.5021 0.5633 0
M  V30 41 H 2.3063 0.1486 2.3598 0
M  V30 42 H -3.1412 1.7526 4.2667 0
M  V30 43 H -2.0636 0.4874 4.8146 0
M  V30 44 H -3.3544 0.8583 0.7077 0
M  V30 45 H -4.0108 1.8369 2.0214 0
M  V30 46 H -2.4206 2.2111 1.3371 0
M  V30 47 H -4.3218 -0.3325 3.4625 0
M  V30 48 H -3.7582 -1.2115 2.0484 0
M  V30 49 H -2.9627 -1.4595 3.6074 0
M  V30 50 H -1.2505 2.9122 3.1474 0
M  V30 51 H -1.01 2.7362 4.8719 0
M  V30 52 H 2.3314 2.1561 3.2673 0
M  V30 53 H 1.3124 3.3337 4.0826 0
M  V30 54 H 1.0777 3.0076 2.3573 0
M  V30 55 H 1.7506 0.3084 4.8464 0
M  V30 56 H 0.7852 1.4294 5.8082 0
M  V30 57 H 0.0831 -0.0942 5.2403 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 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 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 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 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 8 9
M  V30 31 2 12 13
M  V30 32 1 21 22
M  V30 33 1 25 28
M  V30 34 1 3 31
M  V30 35 1 5 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 21 41
M  V30 45 1 25 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 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 29 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 30 55
M  V30 59 1 30 56
M  V30 60 1 30 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9887303

>  <DATABASE_ID>
DB02258

>  <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=N/O)\C1=CC=C2C=C(C=CC2=C1)C(O)=O

$$$$
DB01940
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 0.3195 3.1985 0.4792 0
M  V30 2 C 0.3497 2.0235 0.8055 0
M  V30 3 O 0.1834 0.9639 -0.0227 0
M  V30 4 C 0.5655 1.5615 2.2045 0
M  V30 5 C -0.0287 1.2571 -1.425 0 CFG=1
M  V30 6 C 0.7764 2.531 3.1952 0
M  V30 7 C 0.5707 0.2036 2.5579 0
M  V30 8 C 0.5743 0.1099 -2.2654 0 CFG=2
M  V30 9 C -1.5144 1.5726 -1.6615 0
M  V30 10 C 0.9831 2.1498 4.524 0
M  V30 11 C 0.7775 -0.179 3.888 0
M  V30 12 N 0.3268 0.27 -3.7023 0
M  V30 13 C 0.1855 -1.3027 -1.7646 0
M  V30 14 C -2.4841 0.4196 -1.9247 0
M  V30 15 C 0.9651 0.7957 4.8748 0
M  V30 16 C 1.186 -0.2572 -4.6434 0
M  V30 17 N -1.2051 -1.7069 -1.9722 0
M  V30 18 C -2.1756 -0.9053 -1.2395 0
M  V30 19 C 1.2107 0.429 6.2893 0
M  V30 20 O 2.2297 -0.8303 -4.3537 0
M  V30 21 C 0.8053 -0.0725 -6.071 0
M  V30 22 O 2.0708 1.0424 6.9212 0
M  V30 23 C 0.4737 -0.6682 6.9677 0
M  V30 24 C 1.8297 -0.0211 -7.0273 0
M  V30 25 C -0.531 0.0224 -6.4823 0
M  V30 26 C 1.0721 -1.3362 8.0461 0
M  V30 27 C -0.8235 -1.0293 6.5771 0
M  V30 28 C 1.526 0.1498 -8.3802 0
M  V30 29 C -0.8321 0.1935 -7.8358 0
M  V30 30 O 2.3127 -1.011 8.5272 0
M  V30 31 C 0.4124 -2.3811 8.6889 0
M  V30 32 C -1.4873 -2.0731 7.2283 0
M  V30 33 C 0.1955 0.2591 -8.7709 0
M  V30 34 C -0.8669 -2.7523 8.2768 0
M  V30 35 O -0.1495 0.4257 -10.0787 0
M  V30 36 H 0.5394 2.1626 -1.6815 0
M  V30 37 H 0.7887 3.5889 2.9361 0
M  V30 38 H 0.4255 -0.5708 1.8079 0
M  V30 39 H 1.6629 0.171 -2.1233 0
M  V30 40 H -1.593 2.2613 -2.5132 0
M  V30 41 H -1.8986 2.131 -0.798 0
M  V30 42 H 1.1607 2.9108 5.2823 0
M  V30 43 H 0.8093 -1.2385 4.1333 0
M  V30 44 H -0.4835 0.7916 -4.0029 0
M  V30 45 H 0.8046 -2.038 -2.2938 0
M  V30 46 H 0.4468 -1.4228 -0.7065 0
M  V30 47 H -3.4833 0.7488 -1.6092 0
M  V30 48 H -2.5723 0.2624 -3.0079 0
M  V30 49 H -1.4069 -1.7011 -2.9715 0
M  V30 50 H -1.8878 -0.7675 -0.1911 0
M  V30 51 H -3.104 -1.4889 -1.2172 0
M  V30 52 H 2.8692 -0.1127 -6.7166 0
M  V30 53 H -1.3503 -0.0629 -5.7758 0
M  V30 54 H -1.3422 -0.502 5.781 0
M  V30 55 H 2.3339 0.1913 -9.1042 0
M  V30 56 H -1.8659 0.2649 -8.1637 0
M  V30 57 H 2.5723 -0.152 8.1229 0
M  V30 58 H 0.8926 -2.8967 9.5165 0
M  V30 59 H -2.4929 -2.3537 6.9227 0
M  V30 60 H -1.384 -3.5637 8.7837 0
M  V30 61 H 0.6594 0.4336 -10.6169 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 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 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 1 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 2 31 34
M  V30 34 1 33 35
M  V30 35 1 11 15
M  V30 36 1 17 18
M  V30 37 1 29 33
M  V30 38 1 32 34
M  V30 39 1 5 36
M  V30 40 1 6 37
M  V30 41 1 7 38
M  V30 42 1 8 39
M  V30 43 1 9 40
M  V30 44 1 9 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 13 46
M  V30 50 1 14 47
M  V30 51 1 14 48
M  V30 52 1 17 49
M  V30 53 1 18 50
M  V30 54 1 18 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 27 54
M  V30 58 1 28 55
M  V30 59 1 29 56
M  V30 60 1 30 57
M  V30 61 1 31 58
M  V30 62 1 32 59
M  V30 63 1 34 60
M  V30 64 1 35 61
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
>  <Molecule Name>
10050566

>  <DATABASE_ID>
DB01940

>  <SMILES>
[H][C@]1(CNCCC[C@@]1([H])OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O)NC(=O)C1=CC=C(O)C=C1

$$$$
DB02218
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 -0.3963 1.2688 3.7309 0
M  V30 2 C 0.824 0.8563 4.3361 0 CFG=2
M  V30 3 C -0.2969 1.4658 2.313 0 CFG=1
M  V30 4 O 1.8242 1.863 4.2158 0
M  V30 5 C 1.3207 -0.465 3.7353 0 CFG=2
M  V30 6 C 0.1002 0.1412 1.6043 0 CFG=2
M  V30 7 C -1.6644 1.9784 1.8629 0
M  V30 8 O 2.6095 -0.8028 4.2766 0
M  V30 9 C 1.4351 -0.3462 2.2134 0 CFG=2
M  V30 10 N 0.2512 0.2791 0.1431 0
M  V30 11 O 1.8227 -1.6344 1.7075 0
M  V30 12 C -0.1888 -0.9074 -0.6152 0 CFG=1
M  V30 13 C -1.4971 -0.5705 -1.2876 0
M  V30 14 C 0.8899 -1.3456 -1.6412 0 CFG=2
M  V30 15 C -1.6327 -0.3392 -2.611 0
M  V30 16 O 2.1926 -1.423 -1.0289 0
M  V30 17 C 0.9171 -0.3881 -2.8326 0 CFG=2
M  V30 18 C -0.4473 -0.4106 -3.5498 0 CFG=2
M  V30 19 C -2.9714 -0.0182 -3.2098 0
M  V30 20 O 1.9624 -0.8007 -3.7352 0
M  V30 21 O -0.4713 0.6831 -4.4694 0
M  V30 22 O -3.128 -0.7639 -4.4081 0
M  V30 23 H 0.6423 0.7237 5.4077 0
M  V30 24 H 0.4455 2.249 2.1125 0
M  V30 25 H 2.6643 1.3898 4.3786 0
M  V30 26 H 0.6302 -1.2782 3.9897 0
M  V30 27 H -0.6794 -0.5979 1.8356 0
M  V30 28 H -1.6752 2.2614 0.8072 0
M  V30 29 H -1.9524 2.8567 2.4518 0
M  V30 30 H -2.439 1.222 2.0312 0
M  V30 31 H 2.9203 -1.5425 3.7133 0
M  V30 32 H 2.2527 0.3414 1.9591 0
M  V30 33 H -0.2049 1.1161 -0.212 0
M  V30 34 H 2.005 -1.4916 0.748 0
M  V30 35 H -0.3493 -1.7627 0.0529 0
M  V30 36 H -2.3649 -0.5155 -0.6329 0
M  V30 37 H 0.6699 -2.3617 -1.9941 0
M  V30 38 H 2.8137 -1.4076 -1.7869 0
M  V30 39 H 1.1857 0.6272 -2.5159 0
M  V30 40 H -0.5146 -1.3277 -4.1493 0
M  V30 41 H -3.7923 -0.2746 -2.5316 0
M  V30 42 H -3.037 1.0472 -3.4517 0
M  V30 43 H 1.8711 -0.2093 -4.5085 0
M  V30 44 H -1.2204 0.4942 -5.067 0
M  V30 45 H -4.0646 -0.6866 -4.6621 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 10 12
M  V30 12 1 12 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 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 19 22
M  V30 22 1 6 9
M  V30 23 1 17 18
M  V30 24 1 2 23
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 7 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 9 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 14 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 20 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 5 6 9 12 14 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444440

>  <DATABASE_ID>
DB02218

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

$$$$
DB02010
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.0061 4.1453 2.3556 0
M  V30 2 C 2.4953 3.0887 2.6674 0
M  V30 3 N 2.7073 2.4381 3.8631 0
M  V30 4 C 1.5609 2.2677 1.8841 0
M  V30 5 C 1.9846 1.2022 3.9762 0
M  V30 6 C 1.0677 2.5086 0.5946 0
M  V30 7 C 1.2431 1.1216 2.6747 0
M  V30 8 C 0.1946 1.545 0.1226 0
M  V30 9 C 1.1915 3.4756 -0.45 0
M  V30 10 C 0.3831 0.1108 2.2109 0
M  V30 11 N -0.2177 1.8651 -1.1278 0
M  V30 12 C -0.1761 0.2914 0.9622 0
M  V30 13 C 0.3851 3.0492 -1.5195 0
M  V30 14 C 1.9179 4.6763 -0.6033 0
M  V30 15 C -0.0794 -1.1453 2.6815 0
M  V30 16 C -1.176 1.1021 -1.9115 0 CFG=2
M  V30 17 N -1.0034 -0.7585 0.6476 0
M  V30 18 C 0.2892 3.7809 -2.7172 0
M  V30 19 C 1.8257 5.4085 -1.7914 0
M  V30 20 C -0.8921 -1.703 1.678 0
M  V30 21 C 0.158 -1.8771 3.867 0
M  V30 22 O -2.1525 0.5049 -1.059 0
M  V30 23 C -0.5667 0.1763 -2.9658 0
M  V30 24 C -1.892 -0.8262 -0.5348 0 CFG=1
M  V30 25 C 1.0216 4.9645 -2.8332 0
M  V30 26 C -1.4188 -3.0001 1.8394 0
M  V30 27 C -0.3929 -3.1485 4.029 0
M  V30 28 C -0.1797 -1.2092 -2.4359 0 CFG=2
M  V30 29 C -1.4212 -1.7699 -1.6882 0 CFG=1
M  V30 30 C -3.3226 -1.2336 -0.0987 0
M  V30 31 C -1.1638 -3.7048 3.0204 0
M  V30 32 N 1.0807 -1.101 -1.6941 0
M  V30 33 O -1.2937 -3.1367 -1.277 0
M  V30 34 C 1.6346 -2.3724 -1.2529 0
M  V30 35 C -1.3525 -4.0779 -2.3392 0
M  V30 36 H 3.3225 2.8282 4.5634 0
M  V30 37 H 2.6985 0.383 4.0936 0
M  V30 38 H 1.3068 1.2621 4.8317 0
M  V30 39 H 2.5538 5.0425 0.1977 0
M  V30 40 H -1.7432 1.8668 -2.457 0
M  V30 41 H -0.3354 3.4501 -3.5403 0
M  V30 42 H 2.3901 6.3321 -1.8933 0
M  V30 43 H 0.7806 -1.4616 4.6532 0
M  V30 44 H 0.279 0.6558 -3.4747 0
M  V30 45 H -1.3282 0.0192 -3.7432 0
M  V30 46 H 0.9604 5.5471 -3.7492 0
M  V30 47 H -2.0007 -3.4853 1.0653 0
M  V30 48 H -0.2029 -3.7085 4.9406 0
M  V30 49 H 0.0219 -1.8388 -3.3111 0
M  V30 50 H -2.2389 -1.7502 -2.4263 0
M  V30 51 H -4.0433 -1.0199 -0.8987 0
M  V30 52 H -3.6504 -0.649 0.7697 0
M  V30 53 H -3.4283 -2.2921 0.1403 0
M  V30 54 H -1.5726 -4.705 3.143 0
M  V30 55 H 1.7861 -0.6114 -2.246 0
M  V30 56 H 2.6196 -2.1967 -0.808 0
M  V30 57 H 1.0252 -2.8434 -0.4791 0
M  V30 58 H 1.7684 -3.0661 -2.0884 0
M  V30 59 H -0.497 -3.9718 -3.01 0
M  V30 60 H -1.3213 -5.081 -1.9049 0
M  V30 61 H -2.2875 -3.9733 -2.8975 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 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 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 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 2 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 2 26 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 5 7
M  V30 36 1 10 12
M  V30 37 1 11 13
M  V30 38 1 17 20
M  V30 39 1 19 25
M  V30 40 1 22 24
M  V30 41 1 27 31
M  V30 42 1 28 29
M  V30 43 1 3 36
M  V30 44 1 5 37
M  V30 45 1 5 38
M  V30 46 1 14 39
M  V30 47 1 16 40
M  V30 48 1 18 41
M  V30 49 1 19 42
M  V30 50 1 21 43
M  V30 51 1 23 44
M  V30 52 1 23 45
M  V30 53 1 25 46
M  V30 54 1 26 47
M  V30 55 1 27 48
M  V30 56 1 28 49
M  V30 57 1 29 50
M  V30 58 1 30 51
M  V30 59 1 30 52
M  V30 60 1 30 53
M  V30 61 1 31 54
M  V30 62 1 32 55
M  V30 63 1 34 56
M  V30 64 1 34 57
M  V30 65 1 34 58
M  V30 66 1 35 59
M  V30 67 1 35 60
M  V30 68 1 35 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 16 24 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
44259

>  <DATABASE_ID>
DB02010

>  <SMILES>
[H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC

$$$$
DB02166
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 N 0.158 -2.6894 4.9084 0
M  V30 2 C 0.3601 -1.5244 4.393 0
M  V30 3 C 0.5491 -1.3018 2.9404 0
M  V30 4 C 0.389 -0.342 5.2634 0
M  V30 5 C 0.7856 -0.0893 2.3903 0
M  V30 6 C 0.6389 0.8661 4.7498 0
M  V30 7 N 0.9481 0.1295 0.9912 0
M  V30 8 C 0.9012 1.0792 3.3198 0
M  V30 9 C 1.2617 1.4324 0.5281 0
M  V30 10 C 0.8237 -1.0089 0.0378 0
M  V30 11 C 1.2391 2.3056 2.827 0
M  V30 12 C 1.4366 2.4957 1.3577 0
M  V30 13 C 1.4049 1.6349 -0.936 0
M  V30 14 C -0.6485 -1.2868 -0.302 0
M  V30 15 C 1.4334 3.4988 3.679 0
M  V30 16 C 1.8138 3.8446 0.8764 0
M  V30 17 C 2.6479 1.4514 -1.5597 0
M  V30 18 C 0.3024 2.0435 -1.7018 0
M  V30 19 C -0.7452 -2.4485 -1.2928 0
M  V30 20 C 1.7775 4.69 3.1586 0
M  V30 21 C 1.9707 4.8617 1.7389 0
M  V30 22 C 2.7804 1.6609 -2.9328 0
M  V30 23 C 0.4406 2.255 -3.0742 0
M  V30 24 N -2.1936 -2.8525 -1.6564 0 CHG=1
M  V30 25 N 2.3623 6.1167 1.2301 0 CHG=1
M  V30 26 C 1.678 2.0617 -3.6876 0
M  V30 27 C -2.1723 -3.9347 -2.7786 0
M  V30 28 C -3.0504 -1.6576 -2.1557 0
M  V30 29 C -2.9161 -3.4247 -0.4229 0
M  V30 30 C -1.5603 -5.2604 -2.3502 0
M  V30 31 C -2.4621 -0.9398 -3.3604 0
M  V30 32 H 0.1748 -3.439 4.2149 0
M  V30 33 H 0.4743 -2.2058 2.3564 0
M  V30 34 H 0.202 -0.4997 6.3201 0
M  V30 35 H 0.6276 1.6918 5.4495 0
M  V30 36 H 1.3824 -0.8361 -0.8869 0
M  V30 37 H 1.2998 -1.9061 0.4511 0
M  V30 38 H -1.2007 -1.5166 0.6141 0
M  V30 39 H -1.0956 -0.3804 -0.72 0
M  V30 40 H 1.3241 3.4357 4.7557 0
M  V30 41 H 1.9792 3.9885 -0.1862 0
M  V30 42 H 3.5145 1.1369 -0.9806 0
M  V30 43 H -0.6648 2.2049 -1.2304 0
M  V30 44 H -0.2312 -2.2083 -2.2299 0
M  V30 45 H -0.2682 -3.3345 -0.8611 0
M  V30 46 H 1.9223 5.5317 3.8303 0
M  V30 47 H 3.744 1.5123 -3.4172 0
M  V30 48 H -0.412 2.5766 -3.6689 0
M  V30 49 H 1.8144 6.3949 0.4053 0
M  V30 50 H 2.2473 6.8757 1.9147 0
M  V30 51 H 3.3545 6.1204 0.9561 0
M  V30 52 H 1.7869 2.2276 -4.7583 0
M  V30 53 H -1.599 -3.5221 -3.6145 0
M  V30 54 H -3.2095 -4.0866 -3.0982 0
M  V30 55 H -3.1666 -0.9627 -1.3172 0
M  V30 56 H -4.043 -2.0554 -2.3989 0
M  V30 57 H -3.1275 -2.6075 0.272 0
M  V30 58 H -2.2666 -4.1609 0.0573 0
M  V30 59 H -3.8525 -3.8831 -0.7544 0
M  V30 60 H -0.5223 -5.1538 -2.0255 0
M  V30 61 H -1.5613 -5.95 -3.2015 0
M  V30 62 H -2.1323 -5.7407 -1.5517 0
M  V30 63 H -1.4626 -0.5445 -3.1637 0
M  V30 64 H -3.1001 -0.0885 -3.6217 0
M  V30 65 H -2.4154 -1.5847 -4.2417 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 6 8
M  V30 32 1 11 12
M  V30 33 1 20 21
M  V30 34 1 23 26
M  V30 35 1 1 32
M  V30 36 1 3 33
M  V30 37 1 4 34
M  V30 38 1 6 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 55 1 26 52
M  V30 56 1 27 53
M  V30 57 1 27 54
M  V30 58 1 28 55
M  V30 59 1 28 56
M  V30 60 1 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 31 64
M  V30 68 1 31 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
101643283

>  <DATABASE_ID>
DB02166

>  <SMILES>
CC[N+](C)(CC)CCC[N+]1=C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

$$$$
DB02042
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 O 0.5419 0.6193 1.0841 0
M  V30 2 C 1.2314 -0.6258 0.9208 0
M  V30 3 C 0.3339 0.9276 2.4673 0
M  V30 4 C 1.4202 -0.9193 -0.5674 0
M  V30 5 C -0.4653 2.2246 2.5842 0
M  V30 6 O 0.1816 -1.3779 -1.1237 0
M  V30 7 O -1.8518 1.9529 2.3579 0
M  V30 8 C 0.1731 -1.3845 -2.5555 0
M  V30 9 C -2.6243 3.1556 2.2944 0
M  V30 10 C 1.0855 -2.4581 -3.1532 0
M  V30 11 C -4.1065 2.7998 2.1933 0
M  V30 12 O 2.4338 -1.9784 -3.1907 0
M  V30 13 O -4.5994 2.4373 3.4892 0
M  V30 14 C 3.3433 -2.9851 -3.6467 0
M  V30 15 C -5.9444 1.9841 3.4271 0
M  V30 16 C 4.768 -2.4415 -3.5698 0
M  V30 17 O 5.2115 -2.4144 -2.2131 0
M  V30 18 H 0.6507 -1.4251 1.3948 0
M  V30 19 H 2.2121 -0.546 1.4027 0
M  V30 20 H 1.3126 1.0589 2.9415 0
M  V30 21 H -0.2035 0.1031 2.9491 0
M  V30 22 H 1.7533 -0.015 -1.0888 0
M  V30 23 H 2.1654 -1.7129 -0.6756 0
M  V30 24 H -0.3579 2.6314 3.5956 0
M  V30 25 H -0.1094 2.9578 1.8515 0
M  V30 26 H 0.424 -0.385 -2.9285 0
M  V30 27 H -0.8596 -1.6027 -2.8461 0
M  V30 28 H -2.3203 3.713 1.4019 0
M  V30 29 H -2.4371 3.7595 3.1896 0
M  V30 30 H 1.0357 -3.3729 -2.5521 0
M  V30 31 H 0.772 -2.6733 -4.1804 0
M  V30 32 H -4.67 3.6718 1.8438 0
M  V30 33 H -4.2506 1.9638 1.4994 0
M  V30 34 H 3.0973 -3.2333 -4.6846 0
M  V30 35 H 3.2455 -3.8769 -3.0176 0
M  V30 36 H -6.273 1.7401 4.4409 0
M  V30 37 H -6.017 1.0829 2.8106 0
M  V30 38 H -6.5953 2.7679 3.0276 0
M  V30 39 H 5.4515 -3.0865 -4.1295 0
M  V30 40 H 4.8166 -1.4221 -3.9657 0
M  V30 41 H 6.0372 -1.9017 -2.197 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 14 16
M  V30 16 1 16 17
M  V30 17 1 2 18
M  V30 18 1 2 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 5 25
M  V30 25 1 8 26
M  V30 26 1 8 27
M  V30 27 1 9 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 14 34
M  V30 34 1 14 35
M  V30 35 1 15 36
M  V30 36 1 15 37
M  V30 37 1 15 38
M  V30 38 1 16 39
M  V30 39 1 16 40
M  V30 40 1 17 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
90255

>  <DATABASE_ID>
DB02042

>  <SMILES>
COCCOCCOCCOCCOCCO

$$$$
DB02400
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 5.6326 -3.1352 4.1819 0
M  V30 2 N 4.6143 -2.5374 4.5586 0 CHG=1
M  V30 3 O 4.3652 -2.2484 5.7381 0 CHG=-1
M  V30 4 C 3.6336 -2.1468 3.5385 0
M  V30 5 C 3.8662 -2.4587 2.1952 0
M  V30 6 C 2.4702 -1.4643 3.9169 0
M  V30 7 C 2.9245 -2.0821 1.2342 0
M  V30 8 C 1.5345 -1.0929 2.9437 0
M  V30 9 C 1.7577 -1.4011 1.5998 0
M  V30 10 O 0.9308 -1.0981 0.5553 0
M  V30 11 C -0.2952 -0.4277 0.8576 0
M  V30 12 C -1.0775 -0.1922 -0.4052 0
M  V30 13 C -1.199 1.0404 -1.1212 0
M  V30 14 C -1.804 -1.146 -1.1159 0
M  V30 15 C -0.6364 2.3577 -0.8411 0
M  V30 16 C -1.9884 0.7964 -2.2298 0
M  V30 17 N -2.3595 -0.5261 -2.2157 0
M  V30 18 C -1.9859 -2.599 -0.8273 0
M  V30 19 O 0.057 2.589 0.1413 0
M  V30 20 C -0.994 3.4227 -1.8681 0
M  V30 21 C -2.3218 1.8005 -3.2053 0
M  V30 22 C -3.194 -1.1482 -3.2256 0
M  V30 23 O -0.518 4.7285 -1.762 0
M  V30 24 C -1.7506 3.1427 -2.9422 0
M  V30 25 O -3.0212 1.6217 -4.1957 0
M  V30 26 C -0.4464 5.2557 -0.4405 0
M  V30 27 H 4.7636 -2.9862 1.8801 0
M  V30 28 H 2.2773 -1.2121 4.958 0
M  V30 29 H 3.1001 -2.3192 0.1865 0
M  V30 30 H 0.6465 -0.5602 3.2704 0
M  V30 31 H -0.0912 0.5204 1.3635 0
M  V30 32 H -0.901 -1.0484 1.5306 0
M  V30 33 H -1.4281 -2.9059 0.0623 0
M  V30 34 H -1.6274 -3.206 -1.6647 0
M  V30 35 H -3.0423 -2.8258 -0.6515 0
M  V30 36 H -2.6766 -1.0836 -4.1861 0
M  V30 37 H -4.1496 -0.6183 -3.257 0
M  V30 38 H -3.3755 -2.1959 -2.9816 0
M  V30 39 H -1.9864 3.9027 -3.6777 0
M  V30 40 H -1.3057 4.9543 0.1682 0
M  V30 41 H -0.4587 6.3473 -0.518 0
M  V30 42 H 0.4969 4.9724 0.0341 0
M  V30 END ATOM
M  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 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 1 8 9
M  V30 27 1 16 17
M  V30 28 1 21 24
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 11 31
M  V30 34 1 11 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 22 38
M  V30 41 1 24 39
M  V30 42 1 26 40
M  V30 43 1 26 41
M  V30 44 1 26 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4470790

>  <DATABASE_ID>
DB02400

>  <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=C(C=C3)[N+]([O-])=O)=C(C)N2C)C1=O

$$$$
DB02390
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 Br -2.0731 1.9135 -2.4721 0
M  V30 2 C -3.1166 0.3775 -2.094 0
M  V30 3 C -2.7362 -0.5242 -1.0823 0
M  V30 4 C -4.2684 0.162 -2.8438 0
M  V30 5 N -1.6164 -0.3139 -0.3709 0 CHG=1
M  V30 6 C -3.5243 -1.6674 -0.8009 0
M  V30 7 C -5.0489 -0.9604 -2.593 0
M  V30 8 C -1.1365 -1.1122 0.6085 0
M  V30 9 C -3.0857 -2.5272 0.2408 0
M  V30 10 C -4.6866 -1.8656 -1.59 0
M  V30 11 C -1.8737 -2.2799 0.9436 0
M  V30 12 C 0.0766 -0.7917 1.2826 0
M  V30 13 N -3.9044 -3.6931 0.5985 0 CHG=1
M  V30 14 C -1.3361 -3.1161 1.9524 0
M  V30 15 C 0.7778 0.4566 0.8833 0
M  V30 16 C 0.5647 -1.6425 2.2756 0
M  V30 17 C -0.1396 -2.7984 2.6027 0
M  V30 18 O 0.2728 1.0721 -0.055 0
M  V30 19 N 1.8999 0.8644 1.5537 0
M  V30 20 C 2.5796 2.1115 1.2035 0
M  V30 21 C 3.5473 1.9416 0.0159 0
M  V30 22 N 4.1061 3.2125 -0.468 0
M  V30 23 C 4.8182 3.0068 -1.7342 0
M  V30 24 C 5.0135 3.8307 0.5035 0
M  V30 25 H -4.5667 0.8571 -3.63 0
M  V30 26 H -1.0538 0.5332 -0.6028 0
M  V30 27 H -5.9473 -1.1309 -3.19 0
M  V30 28 H -5.3407 -2.7278 -1.4683 0
M  V30 29 H -3.6425 -4.5161 0.035 0
M  V30 30 H -3.818 -3.9419 1.5932 0
M  V30 31 H -4.9091 -3.5162 0.4586 0
M  V30 32 H -1.8114 -4.0469 2.2592 0
M  V30 33 H 1.492 -1.4459 2.8086 0
M  V30 34 H 0.2543 -3.4636 3.375 0
M  V30 35 H 2.3002 0.3555 2.3298 0
M  V30 36 H 3.1146 2.4337 2.1025 0
M  V30 37 H 1.8188 2.8654 0.9695 0
M  V30 38 H 4.344 1.2366 0.2881 0
M  V30 39 H 2.9863 1.4695 -0.8013 0
M  V30 40 H 4.141 2.6036 -2.4955 0
M  V30 41 H 5.6643 2.3188 -1.6242 0
M  V30 42 H 5.1937 3.959 -2.1255 0
M  V30 43 H 5.8475 3.1702 0.7665 0
M  V30 44 H 4.4831 4.1041 1.421 0
M  V30 45 H 5.427 4.7641 0.1044 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 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 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 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 7 10
M  V30 25 1 9 11
M  V30 26 2 16 17
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 7 27
M  V30 30 1 10 28
M  V30 31 1 13 29
M  V30 32 1 13 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 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4628823

>  <DATABASE_ID>
DB02390

>  <SMILES>
C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3

$$$$
DB01816
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 -1.6709 -1.6709 -0.9545 0
M  V30 2 C -0.7295 -1.8475 0.1037 0 CFG=1
M  V30 3 C 0.7222 -1.5299 -0.3078 0 CFG=2
M  V30 4 C -1.1467 -1.0298 1.3359 0 CFG=1
M  V30 5 O 1.6043 -2.1526 0.6492 0
M  V30 6 C 1.0689 -0.0276 -0.3403 0 CFG=2
M  V30 7 O -0.4588 -1.4943 2.5077 0
M  V30 8 C -0.8516 0.4667 1.1284 0
M  V30 9 N 0.5682 0.7434 0.8241 0
M  V30 10 C 0.6482 0.7809 -1.5794 0 CFG=1
M  V30 11 C 0.7609 2.1455 0.4306 0
M  V30 12 O -0.5812 0.3409 -2.15 0
M  V30 13 C 0.4905 2.2138 -1.0697 0
M  V30 14 H -1.3872 -0.889 -1.4772 0
M  V30 15 H -0.7771 -2.9095 0.3745 0
M  V30 16 H 0.9418 -1.9773 -1.2834 0
M  V30 17 H -2.2214 -1.1464 1.5196 0
M  V30 18 H 1.4332 -1.6859 1.4971 0
M  V30 19 H 2.1656 0.0461 -0.2783 0
M  V30 20 H -0.7329 -2.4179 2.6502 0
M  V30 21 H -1.5145 0.8548 0.3454 0
M  V30 22 H -1.1009 0.997 2.0561 0
M  V30 23 H 1.4169 0.7171 -2.3573 0
M  V30 24 H 0.14 2.847 0.9991 0
M  V30 25 H 1.8047 2.4219 0.6258 0
M  V30 26 H -0.751 0.9096 -2.9256 0
M  V30 27 H -0.5157 2.6015 -1.265 0
M  V30 28 H 1.2108 2.8833 -1.5519 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 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 8 9
M  V30 14 1 11 13
M  V30 15 1 1 14
M  V30 16 1 2 15
M  V30 17 1 3 16
M  V30 18 1 4 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 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54445

>  <DATABASE_ID>
DB01816

>  <SMILES>
[H][C@]1(O)CCN2C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]12[H]

$$$$
DB02447
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 1.04 3.363 -2.8019 0
M  V30 2 C 0.9952 2.5216 -1.918 0
M  V30 3 N 1.9535 2.2739 -0.994 0
M  V30 4 N -0.0361 1.6338 -1.7287 0
M  V30 5 O 3.1631 2.9542 -0.9507 0
M  V30 6 C 1.6322 1.2305 -0.1874 0
M  V30 7 C 0.1945 0.7715 -0.5936 0 CFG=2
M  V30 8 O 2.3157 0.707 0.6844 0
M  V30 9 O 0.0649 -0.5514 -1.0862 0
M  V30 10 C -0.8138 1.0607 0.5373 0 CFG=2
M  V30 11 C 0.2369 -1.5644 -0.0745 0 CFG=1
M  V30 12 O -0.6696 2.3723 1.0958 0
M  V30 13 C -0.6963 0.005 1.6374 0 CFG=2
M  V30 14 C -0.814 -1.3997 1.0379 0 CFG=2
M  V30 15 C 0.1283 -2.9269 -0.7695 0
M  V30 16 O -1.7499 0.2205 2.5916 0
M  V30 17 O -0.6469 -2.3497 2.0924 0
M  V30 18 O -1.1737 -3.1014 -1.3244 0
M  V30 19 H -0.8535 1.6233 -2.3196 0
M  V30 20 H 3.0587 3.596 -1.6811 0
M  V30 21 H -1.8326 1.0209 0.1282 0
M  V30 22 H 1.2486 -1.5038 0.3416 0
M  V30 23 H -1.2188 2.3701 1.9079 0
M  V30 24 H 0.2365 0.1199 2.2009 0
M  V30 25 H -1.8316 -1.5215 0.6451 0
M  V30 26 H 0.8504 -3.0028 -1.5894 0
M  V30 27 H 0.3142 -3.747 -0.0698 0
M  V30 28 H -1.6994 -0.5441 3.2014 0
M  V30 29 H -1.0076 -3.1991 1.7736 0
M  V30 30 H -1.2604 -2.4257 -2.0236 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 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 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 6 7
M  V30 19 1 13 14
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 18 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 10 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445718

>  <DATABASE_ID>
DB02447

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

$$$$
DB02240
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -6.4692 4.9299 -2.8263 0
M  V30 2 C -5.3971 3.7438 -2.1917 0
M  V30 3 C -5.5834 3.258 -0.901 0
M  V30 4 C -4.3475 3.2786 -2.9681 0
M  V30 5 C -4.7367 2.3025 -0.3592 0
M  V30 6 C -3.4864 2.3177 -2.4401 0
M  V30 7 N -4.9824 1.9017 0.8928 0
M  V30 8 C -3.6653 1.8064 -1.1292 0
M  V30 9 C -4.1987 0.9736 1.4556 0
M  V30 10 C -2.8234 0.8289 -0.5281 0
M  V30 11 C -3.1044 0.3873 0.7946 0
M  V30 12 C -4.4967 0.5735 2.7497 0
M  V30 13 N -1.6897 0.3592 -1.2195 0
M  V30 14 C -2.373 -0.6292 1.4653 0
M  V30 15 C -3.7506 -0.4058 3.4086 0
M  V30 16 C -0.3526 0.7563 -0.7647 0 CFG=1
M  V30 17 C -2.6832 -1.0189 2.7668 0
M  V30 18 C 0.6151 -0.3914 -1.1101 0
M  V30 19 C 0.048 2.0679 -1.4415 0
M  V30 20 O -2.0368 -1.972 3.5013 0
M  V30 21 C 2.003 -0.2184 -0.4853 0
M  V30 22 C -0.9087 -2.5944 2.8993 0
M  V30 23 C 2.8807 -1.452 -0.7444 0
M  V30 24 N 4.1943 -1.3148 -0.0875 0
M  V30 25 C 5.1104 -0.4834 -0.9043 0
M  V30 26 C 4.7929 -2.6399 0.1907 0
M  V30 27 C 6.2501 0.1668 -0.1039 0
M  V30 28 C 4.1965 -3.2973 1.4416 0
M  V30 29 Cl 5.6345 1.3267 1.1026 0
M  V30 30 Cl 4.9698 -4.8765 1.7394 0
M  V30 31 H -6.4059 3.6307 -0.295 0
M  V30 32 H -4.1912 3.6559 -3.9749 0
M  V30 33 H -2.6649 1.9739 -3.062 0
M  V30 34 H -5.339 1.0331 3.2623 0
M  V30 35 H -1.8027 0.2032 -2.2147 0
M  V30 36 H -1.5675 -1.1164 0.9286 0
M  V30 37 H -4.015 -0.6938 4.4229 0
M  V30 38 H -0.3387 0.9109 0.3206 0
M  V30 39 H 0.71 -0.4875 -2.1996 0
M  V30 40 H 0.186 -1.3383 -0.7566 0
M  V30 41 H -0.6645 2.865 -1.2039 0
M  V30 42 H 0.0744 1.9619 -2.5315 0
M  V30 43 H 1.0329 2.4066 -1.1071 0
M  V30 44 H 2.4768 0.68 -0.8916 0
M  V30 45 H 1.8982 -0.0685 0.5967 0
M  V30 46 H -1.2005 -3.1615 2.0092 0
M  V30 47 H -0.4916 -3.3019 3.6225 0
M  V30 48 H -0.1299 -1.8613 2.6636 0
M  V30 49 H 2.3412 -2.3184 -0.3449 0
M  V30 50 H 2.9954 -1.6317 -1.8212 0
M  V30 51 H 4.5618 0.3308 -1.3927 0
M  V30 52 H 5.5355 -1.0844 -1.7189 0
M  V30 53 H 5.8697 -2.5358 0.3691 0
M  V30 54 H 4.689 -3.2976 -0.6825 0
M  V30 55 H 6.8632 -0.5694 0.422 0
M  V30 56 H 6.904 0.7254 -0.7807 0
M  V30 57 H 4.3628 -2.6757 2.3271 0
M  V30 58 H 3.1237 -3.4811 1.3434 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 6 8
M  V30 31 1 10 11
M  V30 32 2 15 17
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 6 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 16 38
M  V30 41 1 18 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 19 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 53 1 25 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 57 1 27 55
M  V30 58 1 27 56
M  V30 59 1 28 57
M  V30 60 1 28 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
20194

>  <DATABASE_ID>
DB02240

>  <SMILES>
COC1=CC2=C(NC(C)CCCN(CCCl)CCCl)C3=CC=C(Cl)C=C3N=C2C=C1

$$$$
DB02511
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 -5.4045 -2.6994 3.8921 0
M  V30 2 C -4.6112 -3.6187 3.7465 0
M  V30 3 O -4.588 -4.6408 4.6258 0
M  V30 4 C -3.5477 -3.7354 2.6548 0 CFG=1
M  V30 5 N -4.114 -3.2516 1.3708 0
M  V30 6 C -2.3219 -2.9258 3.1134 0
M  V30 7 C -1.125 -3.0566 2.1985 0
M  V30 8 C -0.3611 -4.2245 2.1607 0
M  V30 9 C -0.7701 -1.9955 1.3486 0
M  V30 10 O -0.704 -5.2537 2.9909 0
M  V30 11 C 0.7311 -4.3425 1.3049 0
M  V30 12 C 0.3223 -2.0827 0.468 0
M  V30 13 C 1.067 -3.2749 0.4665 0
M  V30 14 N 0.5589 -0.9846 -0.3791 0
M  V30 15 O 2.1819 -3.384 -0.3254 0
M  V30 16 C 1.0316 -0.9251 -1.6865 0
M  V30 17 C 0.892 -1.9306 -2.5743 0
M  V30 18 C 1.6504 0.4227 -2.0599 0
M  V30 19 C 1.4046 -1.9481 -3.9583 0
M  V30 20 O 0.9593 1.4578 -1.3439 0
M  V30 21 O 1.1761 -2.8866 -4.7128 0
M  V30 22 C 1.3932 2.742 -1.529 0
M  V30 23 C 0.6405 3.7122 -0.8599 0
M  V30 24 C 2.4855 3.1365 -2.2981 0
M  V30 25 C 0.9625 5.0767 -0.9502 0
M  V30 26 C 2.8203 4.4917 -2.3984 0
M  V30 27 C 2.0698 5.4724 -1.7317 0
M  V30 28 C 0.2088 6.0556 -0.2817 0
M  V30 29 C 2.3946 6.8357 -1.8241 0
M  V30 30 C 0.544 7.4068 -0.3834 0
M  V30 31 C 1.6357 7.7964 -1.1536 0
M  V30 32 H -5.3234 -4.4363 5.24 0
M  V30 33 H -3.305 -4.7952 2.5221 0
M  V30 34 H -4.472 -2.3051 1.5102 0
M  V30 35 H -3.3639 -3.1814 0.6839 0
M  V30 36 H -2.593 -1.8657 3.2174 0
M  V30 37 H -2.0224 -3.2349 4.1244 0
M  V30 38 H -1.3685 -1.0858 1.3557 0
M  V30 39 H -0.1032 -6.0022 2.8417 0
M  V30 40 H 1.3224 -5.2511 1.2972 0
M  V30 41 H 0.4051 -0.0696 0.0428 0
M  V30 42 H 2.5706 -4.2659 -0.2177 0
M  V30 43 H 0.3848 -2.8482 -2.2943 0
M  V30 44 H 2.706 0.4056 -1.7628 0
M  V30 45 H 1.5544 0.623 -3.1312 0
M  V30 46 H 2.0144 -1.0921 -4.2801 0
M  V30 47 H -0.2113 3.395 -0.2621 0
M  V30 48 H 3.1037 2.4235 -2.8324 0
M  V30 49 H 3.6777 4.7775 -3.0042 0
M  V30 50 H -0.6482 5.7707 0.3245 0
M  V30 51 H 3.2439 7.1601 -2.4212 0
M  V30 52 H -0.0482 8.1538 0.1389 0
M  V30 53 H 1.8975 8.8484 -1.2335 0
M  V30 END ATOM
M  V30 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 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 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 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 12 13
M  V30 32 1 26 27
M  V30 33 2 30 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 11 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 23 47
M  V30 50 1 24 48
M  V30 51 1 26 49
M  V30 52 1 28 50
M  V30 53 1 29 51
M  V30 54 1 30 52
M  V30 55 1 31 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754104

>  <DATABASE_ID>
DB02511

>  <SMILES>
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O

$$$$
DB02310
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 N 0.2372 -1.7408 -1.4241 0 CHG=1
M  V30 2 C 0.1469 -0.6325 -0.5947 0
M  V30 3 C 1.1249 -1.8023 -2.4428 0
M  V30 4 C -0.6285 -2.9342 -1.2482 0
M  V30 5 C -0.7782 -0.557 0.4811 0
M  V30 6 C 1.0221 0.4682 -0.8613 0
M  V30 7 C 2.0082 -0.7791 -2.7123 0
M  V30 8 N -1.6467 -1.5706 0.717 0
M  V30 9 C -0.7867 0.5881 1.3127 0
M  V30 10 C 0.9594 1.6364 -0.0573 0
M  V30 11 C 1.9407 0.3567 -1.9221 0
M  V30 12 C 2.9697 -0.8661 -3.8598 0
M  V30 13 C -2.5322 -1.5015 1.7373 0
M  V30 14 C 0.1213 1.6574 1.0811 0
M  V30 15 C -1.7387 0.6197 2.361 0
M  V30 16 C 1.8098 2.85 -0.3891 0
M  V30 17 C -2.6155 -0.4344 2.5969 0
M  V30 18 C 0.1665 2.8377 2.0356 0
M  V30 19 C -3.6396 -0.3774 3.6849 0
M  V30 20 H 1.126 -2.704 -3.0516 0
M  V30 21 H -0.4303 -3.3694 -0.266 0
M  V30 22 H -0.3796 -3.6925 -1.9969 0
M  V30 23 H -1.6675 -2.6398 -1.4134 0
M  V30 24 H 2.643 1.1601 -2.1433 0
M  V30 25 H 3.9032 -0.3433 -3.6264 0
M  V30 26 H 3.2274 -1.9079 -4.0775 0
M  V30 27 H 2.526 -0.4186 -4.7546 0
M  V30 28 H -3.1928 -2.3601 1.8364 0
M  V30 29 H -1.8239 1.4885 3.0114 0
M  V30 30 H 2.811 2.7365 0.037 0
M  V30 31 H 1.3642 3.7791 -0.0214 0
M  V30 32 H 1.8845 3.0048 -1.47 0
M  V30 33 H 1.1492 3.3185 2.0476 0
M  V30 34 H -0.5937 3.5745 1.7599 0
M  V30 35 H 0.0148 2.5233 3.0728 0
M  V30 36 H -4.5451 0.1193 3.3229 0
M  V30 37 H -3.2567 0.1715 4.5517 0
M  V30 38 H -3.9033 -1.3832 4.0286 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 1 4
M  V30 4 2 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 2 6 10
M  V30 10 1 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 10 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 7 11
M  V30 20 1 10 14
M  V30 21 2 15 17
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 4 22
M  V30 25 1 4 23
M  V30 26 1 11 24
M  V30 27 1 12 25
M  V30 28 1 12 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 16 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 19 37
M  V30 40 1 19 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
168131

>  <DATABASE_ID>
DB02310

>  <SMILES>
CC1=CN=C2C(=C1)C(C)=C(C)C1=C2[N+](C)=CC(C)=C1

$$$$
DB01834
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 S -0.6432 1.6087 0.0 0
M  V30 2 C 1.045 2.293 0.3564 0 CFG=2
M  V30 3 C -0.4146 -0.1287 0.5382 0
M  V30 4 C 1.1464 2.7603 1.7973 0
M  V30 5 C 1.3727 3.4221 -0.6582 0 CFG=2
M  V30 6 C -0.7594 -1.1373 -0.5672 0 CFG=2
M  V30 7 C 0.8739 4.1089 2.1261 0
M  V30 8 C 1.5147 1.8455 2.8039 0
M  V30 9 O 2.7892 3.5688 -0.8231 0
M  V30 10 C 0.7891 4.7656 -0.2907 0
M  V30 11 N -0.8811 -2.4947 -0.0324 0
M  V30 12 C 0.3606 -1.1997 -1.6244 0
M  V30 13 C 0.5203 5.0785 1.0591 0
M  V30 14 C 0.9942 4.4861 3.4782 0
M  V30 15 C 1.6105 2.2472 4.1326 0
M  V30 16 C 0.5202 5.6986 -1.3099 0
M  V30 17 C -1.998 -2.9244 0.6353 0
M  V30 18 O 1.2049 -2.0965 -1.6331 0
M  V30 19 N 0.3666 -0.1778 -2.5439 0
M  V30 20 C -0.0812 6.3233 1.3271 0
M  V30 21 C 1.3509 3.5679 4.47 0
M  V30 22 C -0.0545 6.9294 -1.0106 0
M  V30 23 O -2.9728 -2.2099 0.8407 0
M  V30 24 C -1.9406 -4.3694 1.0712 0
M  V30 25 C 1.347 -0.1315 -3.6152 0
M  V30 26 C -0.3654 7.2374 0.3072 0
M  V30 27 C -2.3416 -5.285 -0.0847 0
M  V30 28 C 2.6819 0.4283 -3.1422 0
M  V30 29 C -2.3561 -6.7626 0.3153 0 CFG=2
M  V30 30 O 2.8698 1.1847 -2.199 0
M  V30 31 O 3.7044 0.0662 -3.9437 0
M  V30 32 N -0.9897 -7.2059 0.6801 0
M  V30 33 C -2.8938 -7.6251 -0.8332 0
M  V30 34 O -2.2677 -8.468 -1.4584 0
M  V30 35 O -4.1912 -7.3925 -1.1095 0
M  V30 36 H 1.774 1.4906 0.1946 0
M  V30 37 H 0.6106 -0.2979 0.8795 0
M  V30 38 H -1.0672 -0.2731 1.4057 0
M  V30 39 H 0.9913 3.1359 -1.6477 0
M  V30 40 H -1.709 -0.8871 -1.0557 0
M  V30 41 H 1.7409 0.812 2.5568 0
M  V30 42 H 3.0895 2.7343 -1.2396 0
M  V30 43 H -0.1076 -3.1324 -0.2067 0
M  V30 44 H 0.8334 5.5152 3.7875 0
M  V30 45 H 1.8957 1.5336 4.9007 0
M  V30 46 H 0.7619 5.4608 -2.343 0
M  V30 47 H -0.2883 0.5908 -2.4357 0
M  V30 48 H -0.352 6.6063 2.3405 0
M  V30 49 H 1.4356 3.8933 5.5035 0
M  V30 50 H -0.263 7.6426 -1.803 0
M  V30 51 H -2.6199 -4.4981 1.9216 0
M  V30 52 H -0.928 -4.5926 1.4255 0
M  V30 53 H 0.9542 0.5118 -4.4071 0
M  V30 54 H 1.4964 -1.1458 -3.9989 0
M  V30 55 H -0.8259 8.1917 0.5491 0
M  V30 56 H -3.3361 -4.9881 -0.4433 0
M  V30 57 H -1.6674 -5.1321 -0.9385 0
M  V30 58 H -3.0054 -6.9236 1.1835 0
M  V30 59 H 4.502 0.4738 -3.5454 0
M  V30 60 H -1.0389 -8.193 0.9444 0
M  V30 61 H -0.4217 -7.2141 -0.1716 0
M  V30 62 H -4.3995 -8.0116 -1.8405 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 20 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 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 2 10 13
M  V30 36 1 15 21
M  V30 37 1 22 26
M  V30 38 1 2 36
M  V30 39 1 3 37
M  V30 40 1 3 38
M  V30 41 1 5 39
M  V30 42 1 6 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 11 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 16 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 24 51
M  V30 54 1 24 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 27 57
M  V30 60 1 29 58
M  V30 61 1 31 59
M  V30 62 1 32 60
M  V30 63 1 32 61
M  V30 64 1 35 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 5 6 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449366

>  <DATABASE_ID>
DB01834

>  <SMILES>
[H][C@](N)(CCC(=O)N[C@@]([H])(CS[C@]1([H])C2=CC=CC=C2C2=CC=CC=C2[C@@]1([H])O)C(=O)NCC(O)=O)C(O)=O

$$$$
DB01716
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7882 1.1825 2.6819 0
M  V30 2 C 1.6255 0.4933 2.118 0
M  V30 3 O 2.6013 -0.0966 2.8349 0
M  V30 4 C 1.7018 0.2099 0.5987 0 CFG=2
M  V30 5 O 0.5691 0.7357 -0.1152 0
M  V30 6 C 1.8234 -1.2896 0.3144 0
M  V30 7 C 2.948 0.992 0.099 0
M  V30 8 C -0.6962 0.1257 0.1901 0 CFG=2
M  V30 9 C 0.5338 -2.0345 0.6441 0 CFG=1
M  V30 10 C 3.2055 0.8996 -1.3845 0
M  V30 11 C -0.6795 -1.3985 -0.0792 0 CFG=1
M  V30 12 C -1.7607 0.8549 -0.6634 0 CFG=2
M  V30 13 O 0.7466 -3.4021 0.288 0
M  V30 14 C 4.3194 0.3886 -1.9236 0
M  V30 15 N -1.9353 -2.0323 0.3537 0
M  V30 16 O -1.3714 0.8183 -2.0446 0
M  V30 17 C -1.9988 2.3085 -0.1885 0 CFG=2
M  V30 18 C -2.3536 -3.2423 -0.1456 0
M  V30 19 O -3.2888 2.7446 -0.6624 0
M  V30 20 C -0.9578 3.3348 -0.6504 0
M  V30 21 O -1.6648 -3.917 -0.9039 0
M  V30 22 C -3.6913 -3.6976 0.3664 0
M  V30 23 O -1.3485 4.6296 -0.1727 0
M  V30 24 H 2.4394 0.1736 3.7641 0
M  V30 25 H 2.6627 -1.7402 0.8585 0
M  V30 26 H 2.0358 -1.4614 -0.7489 0
M  V30 27 H 2.8139 2.0581 0.3291 0
M  V30 28 H 3.8403 0.6694 0.6513 0
M  V30 29 H -0.9426 0.2925 1.2447 0
M  V30 30 H 0.3614 -2.0201 1.727 0
M  V30 31 H 2.4329 1.2898 -2.0442 0
M  V30 32 H -0.5681 -1.5886 -1.1548 0
M  V30 33 H -2.7165 0.3228 -0.5993 0
M  V30 34 H -0.009 -3.7112 -0.2583 0
M  V30 35 H 5.1241 -0.009 -1.3128 0
M  V30 36 H 4.4491 0.3548 -3.0015 0
M  V30 37 H -2.5075 -1.5817 1.058 0
M  V30 38 H -0.4135 1.0005 -2.0736 0
M  V30 39 H -2.0789 2.335 0.9043 0
M  V30 40 H -3.2368 3.7201 -0.7203 0
M  V30 41 H 0.0463 3.1246 -0.2776 0
M  V30 42 H -0.9283 3.4035 -1.7418 0
M  V30 43 H -3.5486 -4.2622 1.2914 0
M  V30 44 H -4.1687 -4.3356 -0.3821 0
M  V30 45 H -4.3459 -2.8435 0.5622 0
M  V30 46 H -1.1767 4.6461 0.7858 0
M  V30 END ATOM
M  V30 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 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 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 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 20 23
M  V30 23 1 9 11
M  V30 24 1 3 24
M  V30 25 1 6 25
M  V30 26 1 6 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 11 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 19 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 22 43
M  V30 44 1 22 44
M  V30 45 1 22 45
M  V30 46 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 8 9 11 12 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449535

>  <DATABASE_ID>
DB01716

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

$$$$
DB02177
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.258 -4.6815 1.5318 0
M  V30 2 C -1.8498 -5.6321 0.0626 0
M  V30 3 C -1.8635 -3.0007 1.0685 0
M  V30 4 C -2.2475 -5.279 -1.2449 0
M  V30 5 C -1.124 -6.816 0.2681 0
M  V30 6 C -2.738 -1.9239 1.2488 0
M  V30 7 C -0.6141 -2.7163 0.5003 0
M  V30 8 O -3.0002 -4.1404 -1.3788 0
M  V30 9 C -1.8776 -6.1016 -2.3165 0
M  V30 10 C -0.7641 -7.626 -0.8076 0
M  V30 11 N -4.0424 -2.1204 1.8421 0 CHG=1
M  V30 12 C -2.4157 -0.6149 0.8526 0
M  V30 13 C -0.2768 -1.4132 0.1054 0
M  V30 14 C -3.4274 -3.7628 -2.6848 0
M  V30 15 C -1.1368 -7.2661 -2.098 0
M  V30 16 O -4.0833 -2.3388 3.0602 0
M  V30 17 O -5.0229 -1.9824 1.0974 0 CHG=-1
M  V30 18 C -1.1722 -0.3439 0.2687 0
M  V30 19 C -4.2135 -2.4697 -2.5623 0
M  V30 20 C -0.8163 1.0164 -0.161 0
M  V30 21 C 0.3566 1.6391 0.2971 0
M  V30 22 C -1.6282 1.7291 -1.0404 0
M  V30 23 C 0.6967 2.9287 -0.1136 0
M  V30 24 C -1.23 2.9951 -1.4177 0
M  V30 25 N -0.1011 3.5902 -0.9792 0
M  V30 26 N 1.8389 3.5642 0.3272 0
M  V30 27 C 2.582 3.1505 1.5178 0
M  V30 28 C 2.2533 4.7956 -0.3609 0
M  V30 29 C 3.291 4.3415 2.1926 0
M  V30 30 C 3.7488 5.0802 -0.1408 0
M  V30 31 N 4.1257 5.1224 1.2751 0
M  V30 32 C 5.2134 5.8889 1.6533 0
M  V30 33 O 5.9227 6.481 0.8402 0
M  V30 34 C 5.5148 5.9715 3.1283 0
M  V30 35 H -0.8297 -7.1147 1.2721 0
M  V30 36 H 0.1158 -3.5092 0.3464 0
M  V30 37 H -2.1587 -5.871 -3.3388 0
M  V30 38 H -0.1982 -8.5382 -0.6364 0
M  V30 39 H -3.1338 0.1891 1.0086 0
M  V30 40 H 0.6975 -1.2448 -0.3522 0
M  V30 41 H -4.0744 -4.5373 -3.1117 0
M  V30 42 H -2.5615 -3.5914 -3.3342 0
M  V30 43 H -0.8604 -7.8983 -2.9385 0
M  V30 44 H -4.5687 -2.1353 -3.5409 0
M  V30 45 H -5.0751 -2.6034 -1.9001 0
M  V30 46 H -3.5931 -1.6811 -2.1238 0
M  V30 47 H 1.0064 1.0958 0.9743 0
M  V30 48 H -2.544 1.3084 -1.4418 0
M  V30 49 H -1.824 3.5874 -2.1076 0
M  V30 50 H 1.9185 2.704 2.2677 0
M  V30 51 H 3.3231 2.3963 1.2279 0
M  V30 52 H 1.658 5.6359 0.0173 0
M  V30 53 H 2.0902 4.7205 -1.4431 0
M  V30 54 H 3.8923 3.9786 3.0313 0
M  V30 55 H 2.544 5.0353 2.5978 0
M  V30 56 H 4.3503 4.285 -0.5985 0
M  V30 57 H 4.0234 6.0212 -0.6299 0
M  V30 58 H 4.6141 6.2274 3.6925 0
M  V30 59 H 5.9206 5.0186 3.4775 0
M  V30 60 H 6.2592 6.7539 3.3037 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 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 23 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 2 32 33
M  V30 33 1 32 34
M  V30 34 1 10 15
M  V30 35 1 13 18
M  V30 36 1 24 25
M  V30 37 1 30 31
M  V30 38 1 5 35
M  V30 39 1 7 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 52 1 24 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 34 58
M  V30 62 1 34 59
M  V30 63 1 34 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448317

>  <DATABASE_ID>
DB02177

>  <SMILES>
CCOC1=CC=CC=C1SC1=C(C=C(C=C1)C1=CC(=NC=C1)N1CCN(CC1)C(C)=O)N(=O)=O

$$$$
DB01921
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1474 -0.3143 -1.1793 0
M  V30 2 N -2.0148 -1.0248 -0.7954 0
M  V30 3 C -0.8578 -0.3004 -0.6535 0
M  V30 4 N -0.8238 0.9725 -0.9266 0
M  V30 5 C 0.39 -1.0401 -0.1548 0 CFG=2
M  V30 6 C 0.4966 1.595 -0.6813 0
M  V30 7 O 0.1397 -2.3863 0.2417 0
M  V30 8 C 0.9612 -0.2437 1.0237 0 CFG=2
M  V30 9 C 0.9703 1.2741 0.7447 0 CFG=2
M  V30 10 O 2.3033 -0.7025 1.265 0
M  V30 11 O 0.0809 1.9267 1.6687 0
M  V30 12 H -2.7905 0.5768 -1.394 0
M  V30 13 H -2.1313 -1.9614 -0.4172 0
M  V30 14 H 1.121 -1.0813 -0.9721 0
M  V30 15 H 1.2196 1.2659 -1.4366 0
M  V30 16 H 0.3737 2.6784 -0.7918 0
M  V30 17 H 0.0962 -2.9141 -0.5762 0
M  V30 18 H 0.3954 -0.4598 1.9388 0
M  V30 19 H 1.9651 1.7003 0.9116 0
M  V30 20 H 2.2183 -1.6418 1.5169 0
M  V30 21 H -0.8119 1.8857 1.2746 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 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 9 11
M  V30 11 1 8 9
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445614

>  <DATABASE_ID>
DB01921

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

$$$$
DB01820
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 0.0792 -4.925 -3.6522 0
M  V30 2 C -0.889 -5.6481 -3.7932 0
M  V30 3 O -0.8792 -6.659 -4.6822 0
M  V30 4 C -2.1739 -5.5606 -3.0561 0
M  V30 5 C -2.6455 -4.339 -2.5299 0
M  V30 6 C -2.8903 -6.7479 -2.8179 0
M  V30 7 N -2.0034 -3.0877 -2.779 0
M  V30 8 C -3.8232 -4.3484 -1.7595 0
M  V30 9 C -4.0607 -6.7325 -2.0598 0
M  V30 10 C -1.5701 -2.3593 -1.6364 0
M  V30 11 C -1.7649 -2.6476 -4.0871 0
M  V30 12 C -4.5233 -5.5345 -1.5268 0
M  V30 13 C -2.2196 -1.1629 -1.2216 0
M  V30 14 C -0.4408 -2.8327 -0.9634 0
M  V30 15 O -2.1809 -3.187 -5.1101 0
M  V30 16 C -0.922 -1.3645 -4.2295 0
M  V30 17 C -1.6796 -0.4319 -0.1278 0
M  V30 18 C -3.3863 -0.6659 -1.8555 0
M  V30 19 C 0.0879 -2.1146 0.0984 0
M  V30 20 O 0.2601 -1.261 -3.9688 0
M  V30 21 O -1.6555 -0.3352 -4.68 0
M  V30 22 C -0.4969 -0.9053 0.5091 0
M  V30 23 C -2.3473 0.7485 0.2773 0
M  V30 24 C -4.0137 0.5059 -1.4373 0
M  V30 25 C 0.2289 -0.1178 1.5911 0
M  V30 26 C -3.4946 1.2126 -0.3671 0
M  V30 27 C 1.0112 1.0874 1.0307 0 CFG=2
M  V30 28 N 1.9799 0.6813 0.0034 0
M  V30 29 C 1.7203 1.8466 2.1748 0
M  V30 30 C 2.3837 1.5172 -1.0056 0
M  V30 31 O 1.6502 1.501 3.3521 0
M  V30 32 N 2.3697 2.994 1.7703 0
M  V30 33 O 2.0855 2.7078 -1.044 0
M  V30 34 C 3.2774 0.8674 -2.0249 0
M  V30 35 C 3.063 3.8705 2.6878 0
M  V30 36 C 2.1082 4.8852 3.3132 0
M  V30 37 C 2.8143 5.926 4.1852 0
M  V30 38 C 3.4569 5.3302 5.4384 0
M  V30 39 C 4.0486 6.4141 6.3267 0
M  V30 40 H -0.0184 -6.5617 -5.1403 0
M  V30 41 H -2.5326 -7.6964 -3.2134 0
M  V30 42 H -4.2219 -3.4277 -1.3407 0
M  V30 43 H -4.6064 -7.6562 -1.8821 0
M  V30 44 H -5.4348 -5.5184 -0.9336 0
M  V30 45 H 0.0578 -3.7428 -1.2896 0
M  V30 46 H -3.8315 -1.196 -2.6959 0
M  V30 47 H 0.9834 -2.4937 0.5869 0
M  V30 48 H -1.0232 0.4106 -4.7253 0
M  V30 49 H -1.9874 1.334 1.1199 0
M  V30 50 H -4.9065 0.8589 -1.947 0
M  V30 51 H -0.4898 0.202 2.3558 0
M  V30 52 H 0.9205 -0.787 2.122 0
M  V30 53 H -3.9784 2.1249 -0.0273 0
M  V30 54 H 0.3179 1.7995 0.5665 0
M  V30 55 H 2.3363 -0.2652 0.0286 0
M  V30 56 H 2.3395 3.2363 0.7783 0
M  V30 57 H 4.3155 0.9373 -1.6896 0
M  V30 58 H 3.1669 1.3801 -2.9843 0
M  V30 59 H 3.0115 -0.1846 -2.1618 0
M  V30 60 H 3.8442 4.3804 2.1146 0
M  V30 61 H 3.5448 3.2584 3.4568 0
M  V30 62 H 1.3425 4.3662 3.9031 0
M  V30 63 H 1.5723 5.4114 2.5127 0
M  V30 64 H 2.075 6.6792 4.4853 0
M  V30 65 H 3.5739 6.4492 3.5916 0
M  V30 66 H 2.7096 4.7666 6.0087 0
M  V30 67 H 4.2531 4.6307 5.1626 0
M  V30 68 H 4.506 5.9679 7.2153 0
M  V30 69 H 4.8203 6.9794 5.7944 0
M  V30 70 H 3.276 7.1151 6.6586 0
M  V30 END ATOM
M  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 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 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 9 12
M  V30 40 2 19 22
M  V30 41 2 24 26
M  V30 42 1 3 40
M  V30 43 1 6 41
M  V30 44 1 8 42
M  V30 45 1 9 43
M  V30 46 1 12 44
M  V30 47 1 14 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 21 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 25 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 32 56
M  V30 59 1 34 57
M  V30 60 1 34 58
M  V30 61 1 34 59
M  V30 62 1 35 60
M  V30 63 1 35 61
M  V30 64 1 36 62
M  V30 65 1 36 63
M  V30 66 1 37 64
M  V30 67 1 37 65
M  V30 68 1 38 66
M  V30 69 1 38 67
M  V30 70 1 39 68
M  V30 71 1 39 69
M  V30 72 1 39 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447392

>  <DATABASE_ID>
DB01820

>  <SMILES>
[H]N(CCCCC)C(=O)[C@H](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=CC=CC=C12)N([H])C(C)=O

$$$$
DB01862
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 S 0.9607 0.0 2.0023 0
M  V30 2 C -0.2282 0.3683 0.6507 0 CFG=2
M  V30 3 C 1.2044 -1.799 1.7579 0
M  V30 4 O 0.2925 -0.1346 -0.584 0
M  V30 5 C -0.4943 1.8889 0.5782 0 CFG=2
M  V30 6 C -0.0694 -2.5858 2.0493 0
M  V30 7 C 2.3337 -2.2542 2.681 0
M  V30 8 C -0.5851 0.0925 -1.6999 0 CFG=1
M  V30 9 O -1.1925 2.3661 1.7405 0
M  V30 10 C -1.367 2.211 -0.6451 0 CFG=2
M  V30 11 C -0.8029 1.5953 -1.9265 0 CFG=1
M  V30 12 C 0.0485 -0.5949 -2.9109 0
M  V30 13 O -1.4535 3.6394 -0.7884 0
M  V30 14 O 0.4141 2.2963 -2.2291 0
M  V30 15 O 0.1277 -1.9996 -2.6718 0
M  V30 16 H -1.1626 -0.1498 0.894 0
M  V30 17 H 1.5197 -1.9768 0.7245 0
M  V30 18 H 0.4479 2.4475 0.5095 0
M  V30 19 H 0.1206 -3.6619 1.9665 0
M  V30 20 H -0.4439 -2.3949 3.0613 0
M  V30 21 H -0.865 -2.3504 1.3361 0
M  V30 22 H 3.2659 -1.7193 2.4665 0
M  V30 23 H 2.0844 -2.1036 3.7378 0
M  V30 24 H 2.534 -3.3222 2.5398 0
M  V30 25 H -1.5399 -0.4021 -1.4771 0
M  V30 26 H -1.4248 3.2948 1.5429 0
M  V30 27 H -2.3892 1.8534 -0.4717 0
M  V30 28 H -1.4899 1.7769 -2.7608 0
M  V30 29 H -0.5485 -0.4372 -3.8138 0
M  V30 30 H 1.0684 -0.2408 -3.0907 0
M  V30 31 H -0.6148 3.9029 -1.222 0
M  V30 32 H 0.7321 2.005 -3.1017 0
M  V30 33 H 0.6051 -2.0944 -1.8246 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 8 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 10 11
M  V30 16 1 2 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 6 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 7 24
M  V30 25 1 8 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 5 8 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656894

>  <DATABASE_ID>
DB01862

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

$$$$
DB01752
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.2416 2.2569 2.2569 0
M  V30 2 C 0.4864 1.2801 0.7341 0
M  V30 3 C -1.3736 3.0491 1.9295 0
M  V30 4 C -0.6259 0.2833 0.3837 0 CFG=1
M  V30 5 C -1.3404 3.988 0.726 0
M  V30 6 O -0.2085 -0.4206 -0.8168 0
M  V30 7 C -0.8884 -0.7882 1.4389 0 CFG=1
M  V30 8 C -2.6479 4.7771 0.5629 0 CFG=2
M  V30 9 C 0.02 -1.8084 -0.4833 0 CFG=2
M  V30 10 O -2.2334 -1.2754 1.2998 0
M  V30 11 C 0.0755 -1.8903 1.0466 0 CFG=2
M  V30 12 N -3.7743 3.9321 0.1217 0
M  V30 13 C -2.4193 5.8922 -0.4632 0
M  V30 14 N 1.2383 -2.262 -1.1311 0
M  V30 15 O -0.3654 -3.1367 1.5886 0
M  V30 16 O -2.5922 5.816 -1.6705 0
M  V30 17 O -1.9342 7.0223 0.0896 0
M  V30 18 C 1.833 -3.481 -0.9351 0
M  V30 19 C 1.9773 -1.5926 -2.0704 0
M  V30 20 N 1.4399 -4.4631 -0.103 0
M  V30 21 C 2.9369 -3.4798 -1.7725 0
M  V30 22 N 3.0197 -2.2919 -2.4694 0
M  V30 23 C 2.2805 -5.5195 -0.1869 0
M  V30 24 C 3.7384 -4.6335 -1.7626 0
M  V30 25 N 3.3848 -5.6562 -0.9506 0
M  V30 26 N 4.8646 -4.7734 -2.5396 0
M  V30 27 H 1.4364 0.7443 0.848 0
M  V30 28 H 0.6529 1.9634 -0.1061 0
M  V30 29 H -1.6282 3.6186 2.8302 0
M  V30 30 H -2.1347 2.2714 1.823 0
M  V30 31 H -1.5446 0.8174 0.1191 0
M  V30 32 H -0.5095 4.6967 0.8428 0
M  V30 33 H -1.1398 3.4299 -0.1968 0
M  V30 34 H -0.7758 -0.4645 2.476 0
M  V30 35 H -2.9378 5.2461 1.5104 0
M  V30 36 H -0.7988 -2.4061 -0.9016 0
M  V30 37 H -2.2266 -2.1621 1.7194 0
M  V30 38 H 1.0797 -1.6702 1.4286 0
M  V30 39 H -3.6465 3.6964 -0.8658 0
M  V30 40 H -3.8126 3.0555 0.6342 0
M  V30 41 H 0.2159 -3.8289 1.2025 0
M  V30 42 H -1.8491 7.6369 -0.6696 0
M  V30 43 H 1.7132 -0.6046 -2.429 0
M  V30 44 H 2.0392 -6.3711 0.444 0
M  V30 45 H 5.1338 -4.02 -3.1563 0
M  V30 46 H 5.3831 -5.6348 -2.4827 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 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 1 9 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 21 22
M  V30 28 1 24 25
M  V30 29 1 2 27
M  V30 30 1 2 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 5 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 15 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 23 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 7 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439155

>  <DATABASE_ID>
DB01752

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

$$$$
DB02172
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 -2.0371 0.4698 -0.8614 0
M  V30 2 C -1.274 -0.2573 0.1089 0 CFG=2
M  V30 3 C -0.5815 0.7117 1.0688 0 CFG=1
M  V30 4 C -0.1098 -1.0008 -0.5828 0 CFG=1
M  V30 5 O -0.3753 0.077 2.335 0
M  V30 6 C 0.7603 0.9964 0.391 0 CFG=1
M  V30 7 N 1.1433 -0.2954 -0.2219 0
M  V30 8 C -0.0026 -2.4578 -0.0964 0
M  V30 9 C 0.6788 2.1187 -0.6613 0
M  V30 10 O 0.0677 -2.524 1.3311 0
M  V30 11 O 1.9474 2.2702 -1.302 0
M  V30 12 H -2.817 0.8195 -0.3934 0
M  V30 13 H -1.9563 -0.9411 0.6258 0
M  V30 14 H -1.1599 1.6252 1.239 0
M  V30 15 H -0.2316 -0.9906 -1.6724 0
M  V30 16 H 0.0901 -0.7684 2.1373 0
M  V30 17 H 1.5334 1.2522 1.1248 0
M  V30 18 H 1.7043 -0.0947 -1.0535 0
M  V30 19 H 0.8898 -2.9383 -0.5127 0
M  V30 20 H -0.8811 -3.0283 -0.4153 0
M  V30 21 H 0.4218 3.0682 -0.1801 0
M  V30 22 H -0.0599 1.9107 -1.4399 0
M  V30 23 H 0.363 -3.4251 1.5517 0
M  V30 24 H 1.8602 3.0102 -1.9271 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 9 11
M  V30 11 1 6 7
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 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=(4 2 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11073745

>  <DATABASE_ID>
DB02172

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

$$$$
DB02397
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.285 -4.5742 0.7875 0
M  V30 2 C -1.19 -4.1649 1.1407 0
M  V30 3 O -0.1392 -5.0137 1.2113 0
M  V30 4 C -0.8315 -2.7154 1.4454 0 CFG=1
M  V30 5 N 0.3213 -2.6251 2.3841 0
M  V30 6 C -0.5394 -2.0032 0.1195 0
M  V30 7 O -0.1571 -0.648 0.3936 0
M  V30 8 C 0.139 0.0715 -0.8098 0 CFG=1
M  V30 9 O -1.0722 0.4151 -1.4975 0
M  V30 10 C 0.9731 1.3356 -0.4707 0 CFG=2
M  V30 11 C -1.9265 1.2965 -0.743 0 CFG=1
M  V30 12 N 2.2212 1.075 0.2634 0
M  V30 13 C 0.0958 2.306 0.3429 0 CFG=2
M  V30 14 C -1.2136 2.611 -0.3919 0 CFG=1
M  V30 15 C -3.182 1.5253 -1.5886 0
M  V30 16 C 3.2019 0.2359 -0.1985 0
M  V30 17 O 0.8141 3.5334 0.5662 0
M  V30 18 O -0.8713 3.3804 -1.5586 0
M  V30 19 O -3.8657 0.2874 -1.7789 0
M  V30 20 O 3.0977 -0.4348 -1.219 0
M  V30 21 C 4.4159 0.1746 0.6874 0
M  V30 22 H -0.5296 -5.8901 1.0109 0
M  V30 23 H -1.6818 -2.2451 1.9511 0
M  V30 24 H 0.7153 -1.6875 2.2779 0
M  V30 25 H 1.0409 -3.2688 2.0458 0
M  V30 26 H 0.2739 -2.5102 -0.4149 0
M  V30 27 H -1.4321 -2.0135 -0.5172 0
M  V30 28 H 0.7102 -0.5708 -1.4867 0
M  V30 29 H 1.2742 1.8226 -1.4075 0
M  V30 30 H -2.2227 0.7728 0.1749 0
M  V30 31 H 2.4177 1.6848 1.0501 0
M  V30 32 H -0.1195 1.883 1.3317 0
M  V30 33 H -1.8485 3.2509 0.2316 0
M  V30 34 H -3.8698 2.22 -1.0974 0
M  V30 35 H -2.9345 1.9117 -2.5825 0
M  V30 36 H 0.7693 4.0114 -0.2878 0
M  V30 37 H -1.6918 3.7453 -1.9357 0
M  V30 38 H -3.1943 -0.3348 -2.1199 0
M  V30 39 H 4.6358 1.1572 1.1146 0
M  V30 40 H 5.2797 -0.1495 0.1006 0
M  V30 41 H 4.2357 -0.5393 1.4955 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 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 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 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 13 14
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 5 25
M  V30 26 1 6 26
M  V30 27 1 6 27
M  V30 28 1 8 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 17 36
M  V30 37 1 18 37
M  V30 38 1 19 38
M  V30 39 1 21 39
M  V30 40 1 21 40
M  V30 41 1 21 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 8 10 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447272

>  <DATABASE_ID>
DB02397

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

$$$$
DB01914
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 2.5721 -0.4672 1.4802 0
M  V30 2 C 2.9999 -0.4306 0.3295 0
M  V30 3 C 2.1929 0.0062 -0.8775 0 CFG=2
M  V30 4 O 2.9605 1.011 -1.5569 0
M  V30 5 C 0.8297 0.5969 -0.4744 0 CFG=1
M  V30 6 O 0.3339 1.3473 -1.6115 0
M  V30 7 C -0.2008 -0.4913 -0.1054 0 CFG=2
M  V30 8 O -0.3906 -1.3531 -1.2419 0
M  V30 9 C -1.5785 0.0868 0.2905 0 CFG=2
M  V30 10 O -1.425 1.2231 1.1501 0
M  V30 11 C -2.4487 -0.9592 1.0042 0
M  V30 12 O -1.9188 -1.2753 2.2902 0
M  V30 13 H 4.0285 -0.762 0.1051 0
M  V30 14 H 2.0933 -0.8377 -1.5658 0
M  V30 15 H 2.2962 1.5532 -2.0308 0
M  V30 16 H 0.9694 1.3131 0.3441 0
M  V30 17 H -0.2838 2.0069 -1.2383 0
M  V30 18 H 0.1932 -1.1038 0.7112 0
M  V30 19 H -0.4592 -0.768 -2.0226 0
M  V30 20 H -2.1085 0.4173 -0.6107 0
M  V30 21 H -2.3167 1.5075 1.4247 0
M  V30 22 H -3.4531 -0.5556 1.1695 0
M  V30 23 H -2.5391 -1.8812 0.4228 0
M  V30 24 H -1.4538 -0.4821 2.6186 0
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 5 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 2 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 11 23
M  V30 23 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
107526

>  <DATABASE_ID>
DB01914

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

$$$$
DB01791
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 -3.2528 4.1487 -0.2436 0
M  V30 2 C -4.4772 2.9788 0.0879 0
M  V30 3 C -4.2262 1.7692 0.7504 0
M  V30 4 C -5.7931 3.2867 -0.2379 0
M  V30 5 N -2.9177 1.3631 1.1133 0
M  V30 6 C -5.3112 0.953 1.0945 0
M  V30 7 N -6.8568 2.5012 0.0609 0
M  V30 8 C -1.9318 1.1415 0.1679 0
M  V30 9 Cl -5.1045 -0.5247 1.9608 0
M  V30 10 C -6.5883 1.3526 0.7242 0
M  V30 11 O -2.0984 1.2302 -1.0434 0
M  V30 12 C -0.6156 0.6945 0.7021 0
M  V30 13 C 0.1842 -0.1275 -0.1019 0
M  V30 14 C -0.1581 1.0969 1.9604 0
M  V30 15 C 1.4266 -0.5743 0.3575 0
M  V30 16 C 1.0853 0.6588 2.4237 0
M  V30 17 O 2.2765 -1.3825 -0.3538 0
M  V30 18 C 1.8815 -0.1771 1.6328 0
M  V30 19 C 1.8625 -1.8968 -1.6204 0
M  V30 20 O 3.1113 -0.6577 2.0091 0
M  V30 21 C 2.7826 -3.0658 -1.9716 0
M  V30 22 C 2.1642 -0.9102 -2.7458 0
M  V30 23 C 3.6369 -0.2295 3.2569 0
M  V30 24 C 4.0684 -2.4117 -2.4714 0
M  V30 25 C 3.6724 -1.0188 -2.9575 0
M  V30 26 H -6.042 4.2126 -0.751 0
M  V30 27 H -2.7997 0.9649 2.0377 0
M  V30 28 H -7.4596 0.7464 0.958 0
M  V30 29 H -0.1875 -0.397 -1.0856 0
M  V30 30 H -0.7381 1.7744 2.5813 0
M  V30 31 H 1.4096 0.9941 3.4035 0
M  V30 32 H 0.8236 -2.2425 -1.597 0
M  V30 33 H 2.3397 -3.6631 -2.7775 0
M  V30 34 H 2.9799 -3.723 -1.1188 0
M  V30 35 H 1.643 -1.217 -3.6604 0
M  V30 36 H 1.8792 0.1203 -2.5155 0
M  V30 37 H 3.7667 0.8575 3.28 0
M  V30 38 H 4.6248 -0.6844 3.3777 0
M  V30 39 H 3.0101 -0.5716 4.0869 0
M  V30 40 H 4.5315 -3.0045 -3.2667 0
M  V30 41 H 4.798 -2.3283 -1.6576 0
M  V30 42 H 4.1963 -0.2573 -2.3678 0
M  V30 43 H 3.9395 -0.8612 -4.0073 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 7 10
M  V30 26 1 16 18
M  V30 27 1 24 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 10 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 19 32
M  V30 35 1 21 33
M  V30 36 1 21 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 39 1 23 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 44 1 25 42
M  V30 45 1 25 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
154575

>  <DATABASE_ID>
DB01791

>  <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(=O)NC1=C(Cl)C=NC=C1Cl

$$$$
DB01885
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 -0.3168 2.7747 1.2677 0
M  V30 2 C -0.2771 1.6387 0.7971 0
M  V30 3 O 0.7367 1.2644 -0.0138 0
M  V30 4 C -1.4228 0.6576 1.0238 0 CFG=2
M  V30 5 C 1.1051 -0.1288 -0.1624 0 CFG=1
M  V30 6 O -2.051 0.9244 2.285 0
M  V30 7 C -0.9782 -0.8016 0.9751 0 CFG=2
M  V30 8 C -0.1088 -1.0459 -0.2536 0 CFG=1
M  V30 9 C 1.9905 -0.2167 -1.4072 0
M  V30 10 O -2.1109 -1.6845 0.8991 0
M  V30 11 O -0.896 -0.762 -1.4201 0
M  V30 12 O 3.1977 0.5134 -1.1979 0
M  V30 13 H -2.1796 0.8541 0.2554 0
M  V30 14 H 1.7085 -0.3807 0.7189 0
M  V30 15 H -2.1214 1.8972 2.3558 0
M  V30 16 H -0.4368 -1.0657 1.891 0
M  V30 17 H 0.1852 -2.1007 -0.3044 0
M  V30 18 H 2.262 -1.2539 -1.6249 0
M  V30 19 H 1.4971 0.2127 -2.2851 0
M  V30 20 H -2.5767 -1.4692 0.069 0
M  V30 21 H -0.5549 -1.3071 -2.1535 0
M  V30 22 H 2.9371 1.4244 -0.9609 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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
>  <Molecule Name>
439781

>  <DATABASE_ID>
DB01885

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

$$$$
DB02100
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 -0.3149 0.63 0.9451 0
M  V30 2 C -0.5783 -0.7795 0.9658 0 CFG=2
M  V30 3 C 0.6283 1.0022 -0.0848 0 CFG=1
M  V30 4 O 0.6226 -1.5099 1.2369 0
M  V30 5 C -1.1892 -1.2268 -0.3758 0 CFG=2
M  V30 6 C 0.1373 0.6016 -1.4879 0 CFG=1
M  V30 7 C 0.8461 2.512 0.0464 0
M  V30 8 C 1.0038 -1.4157 2.6026 0
M  V30 9 O -1.4963 -2.628 -0.395 0
M  V30 10 C -0.2235 -0.8884 -1.5156 0 CFG=2
M  V30 11 O -1.0461 1.3251 -1.8777 0
M  V30 12 O 1.4075 2.8079 1.3252 0
M  V30 13 O -0.8581 -1.2128 -2.7669 0
M  V30 14 H -1.3074 -0.9833 1.7595 0
M  V30 15 H 1.5792 0.5004 0.1347 0
M  V30 16 H -2.139 -0.7017 -0.5361 0
M  V30 17 H 0.8978 0.8131 -2.2481 0
M  V30 18 H 1.5331 2.8824 -0.7199 0
M  V30 19 H -0.0972 3.0627 -0.0239 0
M  V30 20 H 1.9326 -1.9763 2.7381 0
M  V30 21 H 1.1831 -0.3741 2.8861 0
M  V30 22 H 0.2365 -1.8558 3.2467 0
M  V30 23 H -1.5533 -2.868 -1.341 0
M  V30 24 H 0.6768 -1.5094 -1.4499 0
M  V30 25 H -0.7871 2.2413 -2.0831 0
M  V30 26 H 0.8398 2.3448 1.9719 0
M  V30 27 H -1.4582 -0.4594 -2.948 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 6 10
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
76935

>  <DATABASE_ID>
DB02100

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

$$$$
DB01980
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 I -3.3084 -4.0358 1.3707 0
M  V30 2 C -1.8532 -2.5679 1.1584 0
M  V30 3 C -2.2296 -1.2408 0.9633 0
M  V30 4 C -0.505 -2.9151 1.2127 0
M  V30 5 C -1.2507 -0.2541 0.821 0
M  V30 6 C 0.4722 -1.9273 1.0682 0
M  V30 7 C 0.1097 -0.5869 0.8674 0
M  V30 8 C 1.1741 0.476 0.7051 0
M  V30 9 C 1.4746 0.9153 -0.7433 0 CFG=1
M  V30 10 N 1.6932 -0.1936 -1.6921 0
M  V30 11 C 0.369 1.8473 -1.2721 0
M  V30 12 O -0.6018 1.4636 -1.9265 0
M  V30 13 N 0.5264 3.1695 -0.9345 0
M  V30 14 O -0.4709 4.0597 -1.3881 0
M  V30 15 H -3.2779 -0.9569 0.9161 0
M  V30 16 H -0.1998 -3.9467 1.3666 0
M  V30 17 H -1.5668 0.7758 0.6671 0
M  V30 18 H 1.52 -2.2156 1.1162 0
M  V30 19 H 0.8867 1.3455 1.3112 0
M  V30 20 H 2.1051 0.1048 1.155 0
M  V30 21 H 2.4037 1.4989 -0.7228 0
M  V30 22 H 0.7699 -0.5385 -1.9791 0
M  V30 23 H 2.1341 -0.9771 -1.2147 0
M  V30 24 H 1.3347 3.5719 -0.4744 0
M  V30 25 H -1.036 3.4761 -1.942 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 13 14
M  V30 14 1 6 7
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 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 13 24
M  V30 25 1 14 25
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
>  <Molecule Name>
5288643

>  <DATABASE_ID>
DB01980

>  <SMILES>
[H][C@@](N)(CC1=CC=C(I)C=C1)C(=O)NO

$$$$
DB02451
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.503 -0.0781 2.8162 0
M  V30 2 C 3.0957 0.034 1.5234 0 CFG=1
M  V30 3 C 3.4187 -0.6242 3.7784 0 CFG=1
M  V30 4 O 2.1546 0.5845 0.5922 0
M  V30 5 C 4.3146 0.9786 1.54 0 CFG=2
M  V30 6 C 4.6058 0.331 3.9644 0 CFG=2
M  V30 7 C 2.6389 -0.8408 5.0796 0
M  V30 8 C 1.0617 -0.2984 0.3461 0
M  V30 9 O 4.9435 0.9631 0.2466 0
M  V30 10 C 5.3112 0.5464 2.6194 0 CFG=2
M  V30 11 O 5.5607 -0.1874 4.8973 0
M  V30 12 O 2.1589 0.4011 5.59 0
M  V30 13 C 0.145 0.3569 -0.6806 0
M  V30 14 O 6.3263 1.5485 2.7984 0
M  V30 15 C -1.0582 -0.5246 -1.0071 0
M  V30 16 C -1.9719 0.1405 -2.0375 0
M  V30 17 C -3.1774 -0.7424 -2.3644 0
M  V30 18 C -4.0915 -0.077 -3.3959 0
M  V30 19 C -5.2982 -0.9611 -3.7184 0
M  V30 20 C -6.1903 -0.3901 -4.8226 0
M  V30 21 C -6.8808 0.9083 -4.4351 0
M  V30 22 H 3.398 -0.9576 1.1604 0
M  V30 23 H 3.765 -1.6074 3.4337 0
M  V30 24 H 3.9985 2.0131 1.7238 0
M  V30 25 H 4.2751 1.3087 4.3382 0
M  V30 26 H 1.768 -1.4811 4.9041 0
M  V30 27 H 3.2622 -1.3089 5.8469 0
M  V30 28 H 0.5125 -0.4804 1.2765 0
M  V30 29 H 1.4388 -1.2521 -0.04 0
M  V30 30 H 4.261 1.2799 -0.3752 0
M  V30 31 H 5.8385 -0.3631 2.3061 0
M  V30 32 H 5.2319 0.0405 5.7881 0
M  V30 33 H 1.617 0.7902 4.8756 0
M  V30 34 H -0.1892 1.33 -0.2994 0
M  V30 35 H 0.7167 0.5721 -1.592 0
M  V30 36 H 6.8909 1.2176 3.5227 0
M  V30 37 H -1.6249 -0.7269 -0.0901 0
M  V30 38 H -0.7116 -1.4908 -1.3929 0
M  V30 39 H -1.4054 0.3428 -2.9545 0
M  V30 40 H -2.3184 1.107 -1.6516 0
M  V30 41 H -3.7446 -0.9443 -1.4476 0
M  V30 42 H -2.8304 -1.7087 -2.7497 0
M  V30 43 H -3.5253 0.1215 -4.3137 0
M  V30 44 H -4.4281 0.8898 -3.0052 0
M  V30 45 H -5.8933 -1.1209 -2.8109 0
M  V30 46 H -4.9436 -1.9477 -4.0411 0
M  V30 47 H -5.6019 -0.2324 -5.7338 0
M  V30 48 H -6.9588 -1.1332 -5.0665 0
M  V30 49 H -7.5763 1.2132 -5.2236 0
M  V30 50 H -7.451 0.7892 -3.5084 0
M  V30 51 H -6.161 1.7203 -4.2975 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 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 6 10
M  V30 22 1 2 22
M  V30 23 1 3 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 8 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 11 32
M  V30 33 1 12 33
M  V30 34 1 13 34
M  V30 35 1 13 35
M  V30 36 1 14 36
M  V30 37 1 15 37
M  V30 38 1 15 38
M  V30 39 1 16 39
M  V30 40 1 16 40
M  V30 41 1 17 41
M  V30 42 1 17 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 20 48
M  V30 49 1 21 49
M  V30 50 1 21 50
M  V30 51 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
155448

>  <DATABASE_ID>
DB02451

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

$$$$
DB02438
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8677 -2.4129 0.6222 0
M  V30 2 C 0.7493 -1.8862 0.6336 0
M  V30 3 C 0.3995 -0.7268 -0.3041 0 CFG=1
M  V30 4 C -0.3238 -2.3779 1.597 0
M  V30 5 O -0.742 -1.0098 -1.1257 0
M  V30 6 C 0.0865 0.5356 0.5225 0 CFG=2
M  V30 7 O 0.0128 -3.6538 2.1302 0
M  V30 8 C -0.4292 -1.9116 -2.1848 0
M  V30 9 O -1.2497 0.4419 1.0442 0
M  V30 10 C 0.2053 1.8134 -0.3256 0 CFG=2
M  V30 11 O 1.5345 1.9391 -0.8452 0
M  V30 12 C -0.1165 3.0732 0.4882 0
M  V30 13 O 0.0701 4.2175 -0.3525 0
M  V30 14 H 1.2791 -0.5515 -0.936 0
M  V30 15 H -0.4151 -1.6742 2.4278 0
M  V30 16 H -1.2796 -2.4739 1.0771 0
M  V30 17 H 0.778 0.6026 1.3713 0
M  V30 18 H 0.9903 -3.6925 2.1483 0
M  V30 19 H 0.3337 -1.4813 -2.8404 0
M  V30 20 H -1.3377 -2.0763 -2.7704 0
M  V30 21 H -0.0919 -2.874 -1.7897 0
M  V30 22 H -1.8009 0.1099 0.3038 0
M  V30 23 H -0.4737 1.7711 -1.1855 0
M  V30 24 H 1.6427 2.889 -1.0618 0
M  V30 25 H -1.1412 3.0773 0.8718 0
M  V30 26 H 0.5786 3.1798 1.3269 0
M  V30 27 H -0.73 4.3045 -0.9009 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 4 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449225

>  <DATABASE_ID>
DB02438

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

$$$$
DB01979
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 0.4723 -0.0787 1.1023 0
M  V30 2 C 1.0934 -1.0444 0.2405 0 CFG=2
M  V30 3 C -0.2203 0.9556 0.3837 0 CFG=1
M  V30 4 O 2.133 -0.445 -0.5357 0
M  V30 5 C 0.0738 -1.7146 -0.7024 0 CFG=1
M  V30 6 C -1.3454 0.3531 -0.4698 0 CFG=2
M  V30 7 C -0.7506 1.9498 1.4224 0
M  V30 8 C 3.2592 -0.1039 0.2627 0
M  V30 9 O -0.8277 -2.5593 0.0357 0
M  V30 10 C -0.7405 -0.6583 -1.4491 0 CFG=2
M  V30 11 O -2.044 1.3474 -1.2296 0
M  V30 12 O -1.7146 1.3283 2.2703 0
M  V30 13 O -1.8031 -1.3084 -2.1721 0
M  V30 14 H 1.5198 -1.8192 0.8894 0
M  V30 15 H 0.4914 1.5004 -0.2494 0
M  V30 16 H 0.5867 -2.3593 -1.4252 0
M  V30 17 H -2.0887 -0.1613 0.152 0
M  V30 18 H 0.0629 2.3099 2.0609 0
M  V30 19 H -1.2223 2.8135 0.945 0
M  V30 20 H 4.0151 0.3448 -0.3872 0
M  V30 21 H 2.9863 0.6259 1.0306 0
M  V30 22 H 3.6873 -0.9981 0.7257 0
M  V30 23 H -1.5484 -2.7591 -0.5975 0
M  V30 24 H -0.1183 -0.1435 -2.191 0
M  V30 25 H -2.6538 1.7906 -0.6089 0
M  V30 26 H -1.2732 0.5352 2.6338 0
M  V30 27 H -2.3536 -0.5749 -2.5143 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 6 10
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
101798

>  <DATABASE_ID>
DB01979

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

$$$$
DB02343
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8625 1.4691 -0.3091 0
M  V30 2 C 3.917 0.6926 -0.8879 0
M  V30 3 C 2.1118 0.7775 0.6995 0
M  V30 4 C 3.4093 -0.3596 -1.8758 0
M  V30 5 C 0.7099 0.4198 0.2024 0
M  V30 6 O 2.8724 -1.4771 -1.1618 0
M  V30 7 O -0.1212 1.5878 0.2188 0
M  V30 8 C 2.2988 -2.4484 -2.0432 0
M  V30 9 C -1.4205 1.3084 -0.3138 0
M  V30 10 C 1.5331 -3.4812 -1.2178 0
M  V30 11 C -2.3054 2.5446 -0.1645 0
M  V30 12 O 0.3088 -2.8974 -0.754 0
M  V30 13 O -2.7751 2.6364 1.1861 0
M  V30 14 C -0.4217 -3.7957 0.0768 0
M  V30 15 C -3.5078 3.838 1.4073 0
M  V30 16 C -1.7057 -3.1142 0.5066 0
M  V30 17 C -3.988 3.8488 2.8449 0
M  V30 18 H 4.5269 0.2453 -0.0947 0
M  V30 19 H 4.5479 1.4025 -1.4329 0
M  V30 20 H 2.0334 1.4619 1.5513 0
M  V30 21 H 2.6409 -0.1182 1.0419 0
M  V30 22 H 2.6333 0.0749 -2.5157 0
M  V30 23 H 4.2407 -0.7132 -2.4949 0
M  V30 24 H 0.742 0.0264 -0.8171 0
M  V30 25 H 0.2691 -0.3243 0.8738 0
M  V30 26 H 3.1096 -2.9357 -2.5945 0
M  V30 27 H 1.618 -1.9542 -2.7456 0
M  V30 28 H -1.8609 0.4583 0.2193 0
M  V30 29 H -1.3119 1.063 -1.3757 0
M  V30 30 H 1.2931 -4.3476 -1.8432 0
M  V30 31 H 2.1316 -3.7988 -0.3565 0
M  V30 32 H -1.7409 3.449 -0.4184 0
M  V30 33 H -3.1752 2.4544 -0.8241 0
M  V30 34 H 0.1756 -4.0539 0.958 0
M  V30 35 H -0.6541 -4.7094 -0.4809 0
M  V30 36 H -4.3659 3.8793 0.7275 0
M  V30 37 H -2.8625 4.7043 1.2248 0
M  V30 38 H -2.3055 -3.775 1.1386 0
M  V30 39 H -1.4883 -2.1967 1.063 0
M  V30 40 H -2.2996 -2.8237 -0.3662 0
M  V30 41 H -4.5574 4.7575 3.0595 0
M  V30 42 H -4.6218 2.9787 3.0463 0
M  V30 43 H -3.1399 3.7916 3.5352 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 14 16
M  V30 16 1 15 17
M  V30 17 1 2 18
M  V30 18 1 2 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 5 25
M  V30 25 1 8 26
M  V30 26 1 8 27
M  V30 27 1 9 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 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 16 39
M  V30 39 1 16 40
M  V30 40 1 17 41
M  V30 41 1 17 42
M  V30 42 1 17 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
78057

>  <DATABASE_ID>
DB02343

>  <SMILES>
CCOCCOCCOCCOCCOCC

$$$$
DB02380
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 0.2402 -2.6453 4.6529 0
M  V30 2 C -0.3805 -2.5282 3.6029 0
M  V30 3 N -1.554 -3.2466 3.3425 0
M  V30 4 C 0.0499 -1.6223 2.526 0
M  V30 5 C -2.1686 -3.0794 2.2137 0
M  V30 6 N 1.1362 -0.7801 2.4565 0
M  V30 7 C -0.6875 -1.5299 1.371 0
M  V30 8 N -1.8076 -2.2444 1.1785 0
M  V30 9 C 1.044 -0.2016 1.2748 0
M  V30 10 N -0.0582 -0.6262 0.5703 0
M  V30 11 C -0.4752 -0.16 -0.7387 0 CFG=2
M  V30 12 O 0.6722 -0.1133 -1.6129 0
M  V30 13 C -1.1113 1.2226 -0.7246 0
M  V30 14 C 0.6878 1.1903 -2.2302 0 CFG=1
M  V30 15 C 0.0 2.1143 -1.232 0 CFG=1
M  V30 16 C 2.1182 1.5932 -2.5718 0
M  V30 17 O -0.5313 3.2806 -1.8335 0
M  V30 18 O 2.9316 1.6048 -1.402 0
M  V30 19 H -3.0924 -3.6437 2.0019 0
M  V30 20 H -2.3798 -2.2258 0.3419 0
M  V30 21 H 1.7418 0.5294 0.888 0
M  V30 22 H -1.1701 -0.902 -1.1461 0
M  V30 23 H -1.9623 1.2518 -1.4174 0
M  V30 24 H -1.4937 1.5342 0.253 0
M  V30 25 H 0.11 1.1322 -3.1618 0
M  V30 26 H 0.6539 2.3993 -0.4003 0
M  V30 27 H 2.563 0.8842 -3.2775 0
M  V30 28 H 2.146 2.5919 -3.0175 0
M  V30 29 H 0.1899 3.9338 -1.8946 0
M  V30 30 H 3.0611 0.67 -1.1522 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 9 10
M  V30 20 1 14 15
M  V30 21 1 5 19
M  V30 22 1 8 20
M  V30 23 1 9 21
M  V30 24 1 11 22
M  V30 25 1 13 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 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=(3 11 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65058

>  <DATABASE_ID>
DB02380

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

$$$$
DB02379
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 0.5517 0.9459 -1.0248 0
M  V30 2 C 1.3109 0.8489 0.1769 0 CFG=1
M  V30 3 C -0.7312 0.2896 -1.02 0 CFG=1
M  V30 4 O 0.7889 1.7328 1.1536 0
M  V30 5 C 1.4375 -0.5862 0.7327 0 CFG=2
M  V30 6 C -0.6276 -1.1787 -0.5776 0 CFG=2
M  V30 7 C -1.791 1.1036 -0.2628 0
M  V30 8 O 2.3686 -1.3365 -0.0665 0
M  V30 9 C 0.0847 -1.3187 0.7724 0 CFG=2
M  V30 10 O 0.139 -1.9086 -1.5584 0
M  V30 11 O -1.9289 2.3861 -0.883 0
M  V30 12 O -0.7686 -0.8609 1.8191 0
M  V30 13 H 2.3185 1.2024 -0.0722 0
M  V30 14 H -1.0262 0.2996 -2.0774 0
M  V30 15 H 1.1454 2.6098 0.9327 0
M  V30 16 H 1.8541 -0.5364 1.7453 0
M  V30 17 H -1.6246 -1.6317 -0.5318 0
M  V30 18 H -2.7654 0.6076 -0.3094 0
M  V30 19 H -1.5479 1.2777 0.7856 0
M  V30 20 H 1.8892 -1.5903 -0.8862 0
M  V30 21 H 0.2734 -2.3842 0.9549 0
M  V30 22 H -0.352 -1.8628 -2.4 0
M  V30 23 H -1.0213 2.7337 -0.966 0
M  V30 24 H -0.2493 -0.8453 2.6433 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
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
>  <Molecule Name>
64689

>  <DATABASE_ID>
DB02379

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

$$$$
DB01910
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0918 -3.1712 -5.5547 0
M  V30 2 C -3.7217 -2.7747 -4.5853 0
M  V30 3 O -4.7277 -1.8897 -4.7392 0
M  V30 4 C -3.4641 -3.1349 -3.1177 0 CFG=1
M  V30 5 N -2.9555 -4.5178 -3.0351 0
M  V30 6 C -2.486 -2.1091 -2.525 0
M  V30 7 C -2.3088 -2.248 -1.006 0
M  V30 8 C -1.5265 -1.0782 -0.3684 0 CFG=2
M  V30 9 N -0.1568 -1.0203 -0.8728 0
M  V30 10 C -1.5368 -1.2237 1.167 0
M  V30 11 C -0.8272 -0.1355 1.9823 0 CFG=1
M  V30 12 O 0.5936 -0.3541 2.0677 0
M  V30 13 C -0.9828 1.2983 1.4962 0 CFG=1
M  V30 14 C 1.1891 0.9189 2.4183 0 CFG=2
M  V30 15 O -2.2749 1.8293 1.7562 0
M  V30 16 C 0.1053 2.0052 2.29 0 CFG=2
M  V30 17 N 2.3542 1.1736 1.596 0
M  V30 18 O -0.4301 2.3737 3.5781 0
M  V30 19 C 3.2266 2.2078 1.8075 0
M  V30 20 C 2.8136 0.4597 0.5254 0
M  V30 21 N 3.1555 3.1549 2.7591 0
M  V30 22 C 4.1895 2.0706 0.8223 0
M  V30 23 N 3.9187 0.9765 0.0256 0
M  V30 24 C 4.1955 4.0103 2.651 0
M  V30 25 C 5.2189 3.0263 0.8118 0
M  V30 26 N 5.2017 4.0018 1.7501 0
M  V30 27 N 6.2429 3.0185 -0.1063 0
M  V30 28 H -4.7811 -1.7647 -5.7099 0
M  V30 29 H -4.4231 -3.1034 -2.5881 0
M  V30 30 H -2.1837 -4.6233 -3.6974 0
M  V30 31 H -2.5811 -4.7105 -2.1104 0
M  V30 32 H -2.8524 -1.0983 -2.7478 0
M  V30 33 H -1.5152 -2.199 -3.0284 0
M  V30 34 H -3.3025 -2.2985 -0.5422 0
M  V30 35 H -1.8047 -3.1939 -0.773 0
M  V30 36 H -2.035 -0.1454 -0.6381 0
M  V30 37 H 0.3164 -1.9057 -0.6895 0
M  V30 38 H -0.1519 -0.899 -1.8849 0
M  V30 39 H -2.5876 -1.2394 1.4864 0
M  V30 40 H -1.1095 -2.1979 1.44 0
M  V30 41 H -1.2124 -0.2208 3.0087 0
M  V30 42 H -0.7594 1.3967 0.4299 0
M  V30 43 H 1.5474 0.8308 3.4511 0
M  V30 44 H -2.2337 2.1733 2.6735 0
M  V30 45 H 0.4269 2.9307 1.8024 0
M  V30 46 H 0.2643 2.8945 4.027 0
M  V30 47 H 2.3121 -0.4247 0.1546 0
M  V30 48 H 4.2293 4.8127 3.383 0
M  V30 49 H 6.2667 2.293 -0.8084 0
M  V30 50 H 6.9464 3.7363 -0.0469 0
M  V30 END ATOM
M  V30 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 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 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 3 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 6 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 18 46
M  V30 49 1 20 47
M  V30 50 1 24 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 8 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65482

>  <DATABASE_ID>
DB01910

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

$$$$
DB02466
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 -4.945 7.825 1.1149 0
M  V30 2 C -3.9773 7.1492 1.4108 0
M  V30 3 O -3.2795 7.3852 2.536 0
M  V30 4 C -3.4359 6.0146 0.6247 0
M  V30 5 C -2.3108 5.2929 1.0377 0
M  V30 6 C -4.0762 5.6682 -0.5696 0
M  V30 7 C -1.8349 4.229 0.2628 0
M  V30 8 C -3.5971 4.605 -1.3416 0
M  V30 9 C -2.4815 3.8666 -0.9264 0
M  V30 10 C -1.9986 2.7758 -1.7822 0
M  V30 11 C -1.4992 1.6214 -1.3146 0
M  V30 12 C -1.0678 0.5673 -2.2739 0
M  V30 13 O -1.3224 0.6374 -3.4718 0
M  V30 14 C -0.3459 -0.6137 -1.7307 0
M  V30 15 C 0.4949 -0.5349 -0.6145 0
M  V30 16 C -0.492 -1.8315 -2.3862 0
M  V30 17 C 1.1804 -1.6684 -0.1154 0
M  V30 18 C 0.1566 -2.9655 -1.8991 0
M  V30 19 C 0.9765 -2.9178 -0.7504 0
M  V30 20 C 2.0902 -1.5103 1.1123 0
M  V30 21 C 1.6512 -4.2084 -0.2635 0
M  V30 22 C 2.9956 -2.7449 1.3166 0
M  V30 23 C 3.0367 -0.2936 0.9762 0
M  V30 24 C 1.2033 -1.2979 2.3594 0
M  V30 25 C 2.2278 -4.0462 1.16 0
M  V30 26 C 2.7805 -4.5806 -1.2496 0
M  V30 27 C 0.6534 -5.3893 -0.1987 0
M  V30 28 H -3.744 8.1471 2.9421 0
M  V30 29 H -1.7918 5.5531 1.957 0
M  V30 30 H -4.9491 6.2243 -0.9065 0
M  V30 31 H -0.9458 3.6997 0.5963 0
M  V30 32 H -4.1106 4.3542 -2.2681 0
M  V30 33 H -2.09 2.9371 -2.8557 0
M  V30 34 H -1.434 1.412 -0.255 0
M  V30 35 H 0.6383 0.4263 -0.1298 0
M  V30 36 H -1.1155 -1.9077 -3.2748 0
M  V30 37 H 0.0161 -3.8971 -2.4431 0
M  V30 38 H 3.4562 -2.7154 2.3127 0
M  V30 39 H 3.8292 -2.7285 0.6033 0
M  V30 40 H 2.4994 0.6604 0.9852 0
M  V30 41 H 3.6107 -0.3411 0.0433 0
M  V30 42 H 3.7513 -0.2587 1.8073 0
M  V30 43 H 0.6333 -0.3634 2.2941 0
M  V30 44 H 0.4748 -2.1059 2.4869 0
M  V30 45 H 1.8091 -1.2449 3.2711 0
M  V30 46 H 2.8916 -4.8876 1.3972 0
M  V30 47 H 1.4224 -4.0832 1.9043 0
M  V30 48 H 2.3845 -4.8194 -2.2437 0
M  V30 49 H 3.335 -5.4595 -0.9018 0
M  V30 50 H 3.4965 -3.7622 -1.3814 0
M  V30 51 H -0.2233 -5.134 0.408 0
M  V30 52 H 0.2936 -5.6897 -1.1883 0
M  V30 53 H 1.1226 -6.2743 0.2474 0
M  V30 END ATOM
M  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 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 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 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 8 9
M  V30 28 1 18 19
M  V30 29 1 22 25
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 18 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 26 48
M  V30 51 1 26 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 END CTAB
M  END
>  <Molecule Name>
445576

>  <DATABASE_ID>
DB02466

>  <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=O)\C=C\C1=CC=C(C=C1)C(O)=O

$$$$
DB02300
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6346 4.9267 -1.9049 0
M  V30 2 C 1.7959 5.4662 -1.2756 0 CFG=2
M  V30 3 C 2.4768 4.3923 -0.4462 0
M  V30 4 C 1.3746 6.6958 -0.4623 0
M  V30 5 C 2.1485 4.3793 0.9757 0
M  V30 6 C 3.4238 3.5903 -0.9626 0
M  V30 7 C 2.2975 6.9361 0.728 0 CFG=1
M  V30 8 C 1.6637 3.3227 1.6618 0
M  V30 9 C 2.3255 5.7204 1.6758 0
M  V30 10 O 3.6132 7.2623 0.2711 0
M  V30 11 C 1.3447 2.0123 1.129 0
M  V30 12 C 0.9193 0.9361 1.8196 0
M  V30 13 C 0.6033 -0.3955 1.1662 0 CFG=1
M  V30 14 C 0.7118 0.8621 3.3227 0
M  V30 15 C -0.8614 -0.8488 1.4282 0 CFG=1
M  V30 16 C 0.7789 -0.6167 -0.3342 0
M  V30 17 C -0.6753 0.3229 3.695 0
M  V30 18 C -0.8663 -2.2011 0.6509 0 CFG=2
M  V30 19 C -1.0404 -0.9755 2.9574 0
M  V30 20 C -1.9064 0.1375 0.8521 0
M  V30 21 C -0.027 -1.8886 -0.6231 0
M  V30 22 C -2.2231 -2.866 0.2993 0 CFG=1
M  V30 23 C -1.9885 -4.1548 -0.4662 0
M  V30 24 C -3.0758 -3.1988 1.5244 0
M  V30 25 C -2.417 -4.3679 -1.7217 0
M  V30 26 C -2.1736 -5.6272 -2.5013 0 CFG=1
M  V30 27 O -3.4432 -6.1581 -2.8594 0
M  V30 28 C -1.3963 -5.4071 -3.7651 0
M  V30 29 C 0.1102 -5.3238 -3.7397 0
M  V30 30 C -0.5641 -6.5169 -4.3587 0
M  V30 31 H 0.7866 3.9748 -2.029 0
M  V30 32 H 2.4735 5.7905 -2.0754 0
M  V30 33 H 0.3402 6.5846 -0.1107 0
M  V30 34 H 1.3788 7.5693 -1.1264 0
M  V30 35 H 3.6983 3.641 -2.012 0
M  V30 36 H 3.9514 2.8631 -0.3512 0
M  V30 37 H 1.9488 7.8124 1.2856 0
M  V30 38 H 1.4614 3.4733 2.719 0
M  V30 39 H 3.2706 5.7076 2.2329 0
M  V30 40 H 1.5121 5.843 2.4033 0
M  V30 41 H 4.0918 6.4334 0.0943 0
M  V30 42 H 1.4567 1.9176 0.0526 0
M  V30 43 H 1.2819 -1.1196 1.6486 0
M  V30 44 H 0.849 1.8248 3.821 0
M  V30 45 H 1.4761 0.1934 3.7397 0
M  V30 46 H 1.8317 -0.7364 -0.6102 0
M  V30 47 H 0.3757 0.2121 -0.9266 0
M  V30 48 H -0.7119 0.1421 4.776 0
M  V30 49 H -1.4313 1.09 3.4882 0
M  V30 50 H -0.2854 -2.9254 1.2433 0
M  V30 51 H -2.0687 -1.2398 3.2184 0
M  V30 52 H -0.405 -1.7845 3.3402 0
M  V30 53 H -1.76 1.1591 1.2156 0
M  V30 54 H -2.922 -0.1582 1.1343 0
M  V30 55 H -1.8769 0.1831 -0.241 0
M  V30 56 H -0.6579 -1.7253 -1.5042 0
M  V30 57 H 0.642 -2.7266 -0.8499 0
M  V30 58 H -2.8036 -2.1821 -0.333 0
M  V30 59 H -1.4275 -4.9329 0.0494 0
M  V30 60 H -3.4937 -2.2944 1.973 0
M  V30 61 H -3.929 -3.8324 1.2541 0
M  V30 62 H -2.4952 -3.7285 2.2876 0
M  V30 63 H -2.9707 -3.5898 -2.2428 0
M  V30 64 H -1.6735 -6.3768 -1.876 0
M  V30 65 H -3.9522 -6.2291 -2.0347 0
M  V30 66 H -1.926 -4.7625 -4.4586 0
M  V30 67 H 0.6223 -5.4626 -2.7945 0
M  V30 68 H 0.5863 -4.6086 -4.4008 0
M  V30 69 H -0.5155 -7.4638 -3.8335 0
M  V30 70 H -0.5498 -6.6102 -5.4386 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 31 1 17 19
M  V30 32 1 18 21
M  V30 33 1 29 30
M  V30 34 1 1 31
M  V30 35 1 2 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 8 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 14 45
M  V30 49 1 16 46
M  V30 50 1 16 47
M  V30 51 1 17 48
M  V30 52 1 17 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 19 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 20 55
M  V30 59 1 21 56
M  V30 60 1 21 57
M  V30 61 1 22 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 24 61
M  V30 65 1 24 62
M  V30 66 1 25 63
M  V30 67 1 26 64
M  V30 68 1 27 65
M  V30 69 1 28 66
M  V30 70 1 29 67
M  V30 71 1 29 68
M  V30 72 1 30 69
M  V30 73 1 30 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 7 13 15 18 22 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288783

>  <DATABASE_ID>
DB02300

>  <SMILES>
O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1

$$$$
DB02365
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.206 1.7693 -0.5627 0
M  V30 2 C -0.5869 0.5864 -0.311 0
M  V30 3 C -2.3659 1.7845 -1.2517 0
M  V30 4 C 0.6245 0.5338 0.4052 0
M  V30 5 C -1.1655 -0.6207 -0.7749 0
M  V30 6 C -2.9841 0.6516 -1.7319 0
M  V30 7 N 1.2178 1.6641 0.8704 0
M  V30 8 C 1.2304 -0.7247 0.6416 0
M  V30 9 C -0.5507 -1.8519 -0.5305 0
M  V30 10 C -2.3718 -0.5685 -1.488 0
M  V30 11 C 2.3783 1.5786 1.5531 0
M  V30 12 C 0.6423 -1.9037 0.1748 0
M  V30 13 C 2.4366 -0.7774 1.3547 0
M  V30 14 C 3.0223 0.3907 1.8191 0
M  V30 15 H -2.7938 2.7703 -1.4089 0
M  V30 16 H -3.9163 0.7159 -2.2805 0
M  V30 17 H -0.996 -2.778 -0.8872 0
M  V30 18 H -2.8406 -1.4774 -1.857 0
M  V30 19 H 2.7847 2.5281 1.8891 0
M  V30 20 H 1.1086 -2.8694 0.357 0
M  V30 21 H 2.926 -1.728 1.5521 0
M  V30 22 H 3.9539 0.3741 2.3722 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 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 6 10
M  V30 15 1 9 12
M  V30 16 2 13 14
M  V30 17 1 3 15
M  V30 18 1 6 16
M  V30 19 1 9 17
M  V30 20 1 10 18
M  V30 21 1 11 19
M  V30 22 1 12 20
M  V30 23 1 13 21
M  V30 24 1 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1318

>  <DATABASE_ID>
DB02365

>  <SMILES>
C1=CC2=CC=C3C=CC=NC3=C2N=C1

$$$$
DB01870
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 S 0.4144 -3.236 -0.1657 0
M  V30 2 C 0.2717 -1.4561 0.1993 0 CFG=1
M  V30 3 O 0.986 -0.7141 -0.7924 0
M  V30 4 C -1.204 -1.0147 0.2343 0 CFG=2
M  V30 5 C 1.0377 0.7067 -0.5516 0 CFG=1
M  V30 6 O -1.8795 -1.3309 -0.9918 0
M  V30 7 C -1.2926 0.5008 0.4966 0 CFG=2
M  V30 8 C -0.364 1.3316 -0.4111 0 CFG=2
M  V30 9 C 1.9618 1.0278 0.6381 0
M  V30 10 O -0.9445 0.7738 1.8609 0
M  V30 11 S -1.1107 1.5406 -2.0845 0
M  V30 12 O 3.2613 0.4867 0.3973 0
M  V30 13 H -0.3694 -3.2061 -1.254 0
M  V30 14 H 0.7408 -1.3138 1.1768 0
M  V30 15 H -1.7251 -1.5508 1.0366 0
M  V30 16 H 1.5401 1.1229 -1.4347 0
M  V30 17 H -1.3504 -0.9515 -1.7228 0
M  V30 18 H -2.328 0.8415 0.3697 0
M  V30 19 H -0.2628 2.3459 -0.0073 0
M  V30 20 H 2.0674 2.1094 0.7672 0
M  V30 21 H 1.6083 0.6072 1.5814 0
M  V30 22 H -1.6869 0.4739 2.4195 0
M  V30 23 H -2.1629 2.2788 -1.6977 0
M  V30 24 H 3.1317 -0.3863 -0.0212 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 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 1 13
M  V30 14 1 2 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 9 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 4 5 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445237

>  <DATABASE_ID>
DB01870

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

$$$$
DB02205
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2368 -3.5168 1.9171 0
M  V30 2 C -1.7374 -2.4698 1.5193 0
M  V30 3 O -1.0136 -2.4656 0.3304 0
M  V30 4 C -1.8737 -1.1706 2.261 0
M  V30 5 C -0.4166 -1.3049 -0.1835 0
M  V30 6 C -1.2901 -0.0709 1.7443 0
M  V30 7 C -2.68 -1.177 3.5848 0
M  V30 8 C -0.5389 -0.0939 0.4995 0
M  V30 9 C 0.2901 -1.4201 -1.3792 0
M  V30 10 C -2.0204 -2.12 4.5966 0
M  V30 11 C -4.132 -1.6561 3.3302 0
M  V30 12 C -2.8349 0.247 4.1924 0
M  V30 13 C 0.0668 1.0552 -0.022 0
M  V30 14 C 0.8643 -0.2711 -1.8756 0
M  V30 15 C -1.3459 -1.8093 5.7136 0
M  V30 16 C 0.7608 0.9445 -1.2173 0
M  V30 17 O 1.6007 -0.2098 -3.0279 0
M  V30 18 C 1.5419 1.9654 -1.9534 0
M  V30 19 C 1.7298 1.222 -3.2907 0 CFG=1
M  V30 20 C 3.0875 1.4921 -3.983 0
M  V30 21 O 4.1581 1.0932 -3.1164 0
M  V30 22 C 3.275 2.98 -4.2866 0
M  V30 23 C 3.2201 0.6795 -5.2762 0
M  V30 24 H -1.3483 0.894 2.2347 0
M  V30 25 H 0.3812 -2.3678 -1.8955 0
M  V30 26 H -2.1169 -3.1846 4.3725 0
M  V30 27 H -4.194 -2.7081 3.036 0
M  V30 28 H -4.7456 -1.5545 4.2343 0
M  V30 29 H -4.6093 -1.0639 2.5401 0
M  V30 30 H -3.3743 0.915 3.5094 0
M  V30 31 H -3.4079 0.2216 5.1281 0
M  V30 32 H -1.8685 0.7124 4.4191 0
M  V30 33 H 0.0087 2.0093 0.4927 0
M  V30 34 H -1.1781 -0.7903 6.0426 0
M  V30 35 H -0.9317 -2.5976 6.3366 0
M  V30 36 H 2.4869 2.1511 -1.4335 0
M  V30 37 H 1.0015 2.9063 -2.0899 0
M  V30 38 H 0.9116 1.4878 -3.9764 0
M  V30 39 H 3.9731 0.1707 -2.854 0
M  V30 40 H 4.2365 3.1576 -4.7823 0
M  V30 41 H 2.4779 3.3618 -4.9328 0
M  V30 42 H 3.2955 3.5765 -3.368 0
M  V30 43 H 4.1881 0.8673 -5.7552 0
M  V30 44 H 2.4275 0.9282 -5.9893 0
M  V30 45 H 3.185 -0.3972 -5.0776 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 2 13 16
M  V30 16 1 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 1 20 22
M  V30 22 1 20 23
M  V30 23 1 6 8
M  V30 24 1 14 16
M  V30 25 1 18 19
M  V30 26 1 6 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 11 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287846

>  <DATABASE_ID>
DB02205

>  <SMILES>
CC(C)(O)[C@@H]1CC2=C(O1)C=C1OC(=O)C(=CC1=C2)C(C)(C)C=C

$$$$
DB02185
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0389 -3.1192 -2.5588 0
M  V30 2 C 0.6373 -2.3445 -1.6897 0
M  V30 3 N 1.473 -1.5468 -0.9488 0
M  V30 4 C -0.8505 -2.1676 -1.3002 0 CFG=1
M  V30 5 O 2.8609 -1.6343 -1.182 0
M  V30 6 C 1.005 -0.4913 -0.1574 0
M  V30 7 O -1.2436 -0.8248 -1.0368 0
M  V30 8 O -1.7241 -2.7297 -2.2729 0
M  V30 9 C -0.3542 -0.1558 -0.2297 0
M  V30 10 C 1.8535 0.2501 0.6626 0
M  V30 11 C -0.8595 0.9298 0.4895 0
M  V30 12 C 1.3412 1.3226 1.3979 0
M  V30 13 C -0.0115 1.6705 1.3135 0
M  V30 14 O -0.3713 2.7455 2.0785 0
M  V30 15 C -1.7336 3.1513 2.0202 0
M  V30 16 H -1.0079 -2.7503 -0.3831 0
M  V30 17 H 2.8987 -2.2511 -1.9424 0
M  V30 18 H -1.2753 -2.6274 -3.1308 0
M  V30 19 H 2.9111 0.0094 0.7331 0
M  V30 20 H -1.9131 1.1671 0.3889 0
M  V30 21 H 2.0054 1.9008 2.0371 0
M  V30 22 H -2.0096 3.4628 1.0073 0
M  V30 23 H -1.853 4.017 2.6789 0
M  V30 24 H -2.3966 2.3604 2.386 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 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 1 7 9
M  V30 16 1 12 13
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 8 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 15 22
M  V30 24 1 15 23
M  V30 25 1 15 24
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
>  <Molecule Name>
445228

>  <DATABASE_ID>
DB02185

>  <SMILES>
[H][C@@]1(O)OC2=C(C=CC(OC)=C2)N(O)C1=O

$$$$
DB02152
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4905 -5.5706 0.8177 0
M  V30 2 C -0.9635 -4.5566 1.2895 0
M  V30 3 N -1.9315 -4.519 2.2691 0
M  V30 4 C -0.6364 -3.1662 0.9477 0
M  V30 5 C -2.318 -3.1866 2.6436 0
M  V30 6 C 0.2718 -2.7042 -0.0152 0
M  V30 7 C -1.4532 -2.3237 1.7719 0
M  V30 8 C 0.3521 -1.3308 -0.0996 0
M  V30 9 C 1.1838 -3.2031 -0.9986 0
M  V30 10 C -1.4036 -0.9192 1.689 0
M  V30 11 N 1.2335 -0.9668 -1.0657 0
M  V30 12 C -0.5004 -0.39 0.7938 0
M  V30 13 C 1.7671 -2.095 -1.6471 0
M  V30 14 C 1.5692 -4.4946 -1.4168 0
M  V30 15 C -2.0818 0.1901 2.2644 0
M  V30 16 C 1.4907 0.4246 -1.3903 0 CFG=2
M  V30 17 N -0.5118 0.9818 0.844 0
M  V30 18 C 2.7046 -2.2451 -2.6823 0
M  V30 19 C 2.5042 -4.6497 -2.4454 0
M  V30 20 C -1.5669 1.3621 1.6754 0
M  V30 21 C -3.1279 0.2979 3.2071 0
M  V30 22 O 1.6646 1.1148 -0.1355 0
M  V30 23 C 0.3262 1.079 -2.1341 0
M  V30 24 C 0.4486 1.8702 0.139 0 CFG=1
M  V30 25 C 3.0621 -3.5394 -3.0677 0
M  V30 26 C -2.1285 2.618 1.9738 0
M  V30 27 C -3.6564 1.5503 3.5247 0
M  V30 28 C -0.0297 2.2812 -1.2713 0 CFG=2
M  V30 29 C 0.9335 3.0121 1.0486 0
M  V30 30 C -3.1688 2.6923 2.9057 0
M  V30 31 O -1.4363 2.537 -1.3728 0
M  V30 32 C 0.6994 3.549 -1.7403 0
M  V30 33 O 0.1674 4.6553 -1.7093 0
M  V30 34 O 1.9737 3.3118 -2.1458 0
M  V30 35 C 2.6859 4.4793 -2.5628 0
M  V30 36 H -2.3089 -5.3727 2.6566 0
M  V30 37 H -3.3811 -3.0511 2.4291 0
M  V30 38 H -2.1066 -3.0386 3.7056 0
M  V30 39 H 1.1437 -5.3763 -0.9454 0
M  V30 40 H 2.4314 0.4901 -1.9438 0
M  V30 41 H 3.1519 -1.3898 -3.1776 0
M  V30 42 H 2.7927 -5.6506 -2.7564 0
M  V30 43 H -3.5393 -0.5905 3.6761 0
M  V30 44 H 0.623 1.357 -3.1521 0
M  V30 45 H -0.529 0.4022 -2.2546 0
M  V30 46 H 3.7879 -3.6807 -3.865 0
M  V30 47 H -1.7963 3.5296 1.4932 0
M  V30 48 H -4.4663 1.6272 4.2457 0
M  V30 49 H 0.2304 3.8453 1.0983 0
M  V30 50 H 1.1168 2.6524 2.0683 0
M  V30 51 H 1.8928 3.4163 0.7032 0
M  V30 52 H -3.605 3.6599 3.1442 0
M  V30 53 H -1.5848 3.4812 -1.1634 0
M  V30 54 H 3.6889 4.1714 -2.8703 0
M  V30 55 H 2.188 4.9462 -3.4181 0
M  V30 56 H 2.7788 5.1864 -1.7326 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 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 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 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 2 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 5 7
M  V30 36 1 10 12
M  V30 37 1 11 13
M  V30 38 1 17 20
M  V30 39 1 19 25
M  V30 40 1 22 24
M  V30 41 1 24 28
M  V30 42 1 27 30
M  V30 43 1 3 36
M  V30 44 1 5 37
M  V30 45 1 5 38
M  V30 46 1 14 39
M  V30 47 1 16 40
M  V30 48 1 18 41
M  V30 49 1 19 42
M  V30 50 1 21 43
M  V30 51 1 23 44
M  V30 52 1 23 45
M  V30 53 1 25 46
M  V30 54 1 26 47
M  V30 55 1 27 48
M  V30 56 1 29 49
M  V30 57 1 29 50
M  V30 58 1 29 51
M  V30 59 1 30 52
M  V30 60 1 31 53
M  V30 61 1 35 54
M  V30 62 1 35 55
M  V30 63 1 35 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 16 24 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3035817

>  <DATABASE_ID>
DB02152

>  <SMILES>
[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

$$$$
DB02034
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 1.6662 0.9518 1.7456 0
M  V30 2 C 0.4785 0.4239 1.1554 0 CFG=1
M  V30 3 C 0.8227 -0.4216 -0.0943 0 CFG=1
M  V30 4 C -0.2397 -0.4376 2.1895 0
M  V30 5 N -0.3186 -1.1475 -0.6769 0
M  V30 6 C 1.2853 0.4107 -1.2987 0 CFG=2
M  V30 7 C -1.4739 -1.081 1.5676 0
M  V30 8 C -1.1161 -1.8751 0.3085 0
M  V30 9 C -1.0733 -0.16 -1.4681 0
M  V30 10 O 2.1197 1.5232 -0.9732 0
M  V30 11 C -0.0315 0.8668 -1.9444 0 CFG=1
M  V30 12 O -0.3743 2.1807 -1.4947 0
M  V30 13 H 1.9588 1.664 1.1443 0
M  V30 14 H -0.1677 1.2727 0.9056 0
M  V30 15 H 1.6265 -1.1208 0.1706 0
M  V30 16 H -0.5232 0.172 3.0557 0
M  V30 17 H 0.4393 -1.2093 2.5742 0
M  V30 18 H 1.8222 -0.2332 -2.0083 0
M  V30 19 H -2.2104 -0.3052 1.3268 0
M  V30 20 H -1.9461 -1.7481 2.2979 0
M  V30 21 H -2.0297 -2.2629 -0.1581 0
M  V30 22 H -0.5424 -2.7602 0.6123 0
M  V30 23 H -1.5378 -0.6621 -2.3233 0
M  V30 24 H -1.8634 0.3333 -0.8909 0
M  V30 25 H 3.0039 1.1505 -0.792 0
M  V30 26 H 0.0539 0.8948 -3.0354 0
M  V30 27 H 0.4842 2.6376 -1.3794 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 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 7 8
M  V30 13 1 9 11
M  V30 14 1 1 13
M  V30 15 1 2 14
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 6 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
51683

>  <DATABASE_ID>
DB02034

>  <SMILES>
[H][C@@]1(O)CN2CCC[C@@]([H])(O)[C@]2([H])[C@]1([H])O

$$$$
DB02505
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 92 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6202 -3.8926 -0.1586 0
M  V30 2 C 2.2648 -2.7505 -0.4425 0
M  V30 3 N 2.65 -1.6108 0.2775 0
M  V30 4 C 1.3639 -2.6048 -1.6031 0
M  V30 5 C 3.6559 -1.7847 1.3474 0
M  V30 6 C 2.2425 -0.2465 -0.0936 0
M  V30 7 C 0.038 -3.0249 -1.4816 0
M  V30 8 C 1.845 -2.1104 -2.8172 0
M  V30 9 C 3.2465 -1.1614 2.6881 0
M  V30 10 C 5.0372 -1.2902 0.8986 0
M  V30 11 C 0.7734 0.0671 0.0851 0
M  V30 12 C -0.8277 -2.8989 -2.5678 0
M  V30 13 C 0.9747 -1.9857 -3.902 0
M  V30 14 C 4.3567 -1.3329 3.7272 0
M  V30 15 C 6.0647 -1.4405 2.0211 0
M  V30 16 C 0.1824 1.0366 -0.7371 0
M  V30 17 C -0.0175 -0.5393 1.0678 0
M  V30 18 C -0.3693 -2.3724 -3.7844 0
M  V30 19 N 5.668 -0.8216 3.2994 0
M  V30 20 C -1.1708 1.3618 -0.6034 0
M  V30 21 C -1.3745 -0.2195 1.1923 0
M  V30 22 C -1.3159 -2.2172 -4.9502 0
M  V30 23 C 5.6841 0.6554 3.2526 0
M  V30 24 C -1.9762 0.7298 0.3538 0
M  V30 25 C -1.7626 -0.77 -5.1913 0
M  V30 26 C 7.0693 1.2129 3.1454 0
M  V30 27 C -3.4083 1.0469 0.4643 0
M  V30 28 C -2.6153 -0.2086 -4.0481 0
M  V30 29 N 7.4762 2.2079 2.3816 0
M  V30 30 N 8.1117 0.7121 3.8871 0
M  V30 31 C -4.3792 0.0364 0.3838 0
M  V30 32 C -3.8467 2.3676 0.6461 0
M  V30 33 C -3.237 1.1538 -4.3635 0
M  V30 34 C 8.8155 2.3479 2.6418 0
M  V30 35 C 9.2317 1.4273 3.5729 0
M  V30 36 C -5.7423 0.3341 0.479 0
M  V30 37 C -5.2086 2.6695 0.7426 0
M  V30 38 C -2.2128 2.2486 -4.6183 0
M  V30 39 C -6.1687 1.6552 0.6526 0
M  V30 40 C -7.6346 1.9798 0.7742 0
M  V30 41 C -8.0737 2.1652 2.2059 0
M  V30 42 O -8.1424 3.25 2.7708 0
M  V30 43 O -8.3683 0.9627 2.7774 0
M  V30 44 C -8.7568 1.0531 4.1483 0
M  V30 45 H 3.7622 -2.8605 1.5378 0
M  V30 46 H 2.8131 0.4838 0.489 0
M  V30 47 H 2.5309 -0.0943 -1.139 0
M  V30 48 H -0.321 -3.4372 -0.5425 0
M  V30 49 H 2.8884 -1.8272 -2.9211 0
M  V30 50 H 2.3355 -1.6476 3.0565 0
M  V30 51 H 3.0061 -0.0984 2.5826 0
M  V30 52 H 4.9933 -0.2454 0.5714 0
M  V30 53 H 5.3678 -1.866 0.0251 0
M  V30 54 H -1.8642 -3.2094 -2.4575 0
M  V30 55 H 1.3497 -1.5903 -4.8434 0
M  V30 56 H 4.4627 -2.4 3.9632 0
M  V30 57 H 4.0558 -0.8593 4.67 0
M  V30 58 H 7.0336 -1.0556 1.6826 0
M  V30 59 H 6.2345 -2.5103 2.2021 0
M  V30 60 H 0.7678 1.5396 -1.5041 0
M  V30 61 H 0.4036 -1.2869 1.7343 0
M  V30 62 H -1.602 2.1021 -1.2741 0
M  V30 63 H -1.9628 -0.7192 1.9597 0
M  V30 64 H -2.1952 -2.8583 -4.8093 0
M  V30 65 H -0.8168 -2.594 -5.8522 0
M  V30 66 H 5.2626 1.0526 4.1856 0
M  V30 67 H 5.0677 1.0515 2.4381 0
M  V30 68 H -2.3472 -0.7427 -6.1192 0
M  V30 69 H -0.8836 -0.1345 -5.3494 0
M  V30 70 H -2.0102 -0.1225 -3.1392 0
M  V30 71 H -3.4273 -0.911 -3.8228 0
M  V30 72 H 8.0372 -0.0756 4.5172 0
M  V30 73 H -4.0768 -0.9981 0.2342 0
M  V30 74 H -3.123 3.1763 0.728 0
M  V30 75 H -3.8991 1.0675 -5.2328 0
M  V30 76 H -3.8652 1.4523 -3.5154 0
M  V30 77 H 9.4088 3.1028 2.1424 0
M  V30 78 H 10.1937 1.2229 4.0195 0
M  V30 79 H -6.4656 -0.4762 0.4163 0
M  V30 80 H -5.5122 3.7039 0.8956 0
M  V30 81 H -2.7151 3.2159 -4.7217 0
M  V30 82 H -1.4996 2.3236 -3.7921 0
M  V30 83 H -1.6544 2.0666 -5.5412 0
M  V30 84 H -7.8632 2.8996 0.2216 0
M  V30 85 H -8.2528 1.2038 0.3061 0
M  V30 86 H -8.958 0.0413 4.5108 0
M  V30 87 H -7.9484 1.4816 4.749 0
M  V30 88 H -9.6718 1.6453 4.249 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 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 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 2 36 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 43 44
M  V30 44 1 13 18
M  V30 45 1 15 19
M  V30 46 1 21 24
M  V30 47 2 34 35
M  V30 48 1 37 39
M  V30 49 1 5 45
M  V30 50 1 6 46
M  V30 51 1 6 47
M  V30 52 1 7 48
M  V30 53 1 8 49
M  V30 54 1 9 50
M  V30 55 1 9 51
M  V30 56 1 10 52
M  V30 57 1 10 53
M  V30 58 1 12 54
M  V30 59 1 13 55
M  V30 60 1 14 56
M  V30 61 1 14 57
M  V30 62 1 15 58
M  V30 63 1 15 59
M  V30 64 1 16 60
M  V30 65 1 17 61
M  V30 66 1 20 62
M  V30 67 1 21 63
M  V30 68 1 22 64
M  V30 69 1 22 65
M  V30 70 1 23 66
M  V30 71 1 23 67
M  V30 72 1 25 68
M  V30 73 1 25 69
M  V30 74 1 28 70
M  V30 75 1 28 71
M  V30 76 1 30 72
M  V30 77 1 31 73
M  V30 78 1 32 74
M  V30 79 1 33 75
M  V30 80 1 33 76
M  V30 81 1 34 77
M  V30 82 1 35 78
M  V30 83 1 36 79
M  V30 84 1 37 80
M  V30 85 1 38 81
M  V30 86 1 38 82
M  V30 87 1 38 83
M  V30 88 1 40 84
M  V30 89 1 40 85
M  V30 90 1 44 86
M  V30 91 1 44 87
M  V30 92 1 44 88
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657149

>  <DATABASE_ID>
DB02505

>  <SMILES>
CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1

$$$$
DB01732
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8348 -2.234 -1.5953 0
M  V30 2 C 1.0896 -1.4312 -1.0276 0
M  V30 3 N 1.4557 -0.0983 -0.8754 0
M  V30 4 N -0.1388 -1.8514 -0.5499 0
M  V30 5 C 0.5476 1.0767 -0.6686 0 CFG=1
M  V30 6 C 2.8614 0.2157 -1.1828 0
M  V30 7 C -0.8056 -1.2045 0.5959 0 CFG=1
M  V30 8 C -0.7355 -3.0347 -1.1839 0
M  V30 9 C -0.9438 0.7939 -0.9534 0 CFG=1
M  V30 10 C 0.7683 1.8012 0.6864 0
M  V30 11 C 3.0476 0.8869 -2.527 0
M  V30 12 C -1.6349 0.0163 0.1708 0 CFG=1
M  V30 13 C -1.5864 -2.1376 1.5432 0
M  V30 14 C -1.5079 -2.6961 -2.4395 0
M  V30 15 O -1.6764 2.0226 -1.1348 0
M  V30 16 O 1.9446 2.6164 0.6092 0
M  V30 17 C 2.8258 0.1794 -3.7171 0
M  V30 18 C 3.4395 2.2317 -2.6045 0
M  V30 19 O -2.951 -0.3521 -0.2646 0
M  V30 20 O -1.8436 -1.4315 2.7633 0
M  V30 21 C -2.9043 -2.5842 -2.4157 0
M  V30 22 C -0.8361 -2.4778 -3.6521 0
M  V30 23 C 2.3054 3.2992 1.7382 0
M  V30 24 C 2.9867 0.8031 -4.9552 0
M  V30 25 C 3.5996 2.8546 -3.8434 0
M  V30 26 C -2.5303 -2.1019 3.7374 0
M  V30 27 C -3.6117 -2.2585 -3.5747 0
M  V30 28 C -1.5436 -2.1528 -4.8104 0
M  V30 29 C 1.603 3.324 2.944 0
M  V30 30 C 3.4928 4.0275 1.6251 0
M  V30 31 C 3.3726 2.1404 -5.018 0
M  V30 32 C -2.9925 -3.4164 3.6615 0
M  V30 33 C -2.7652 -1.3619 4.8995 0
M  V30 34 C -2.9316 -2.0432 -4.7713 0
M  V30 35 C 2.0884 4.0681 4.0242 0
M  V30 36 C 3.9779 4.7703 2.7027 0
M  V30 37 C -3.6823 -3.9815 4.7391 0
M  V30 38 C -3.4536 -1.9249 5.9755 0
M  V30 39 C 3.2744 4.79 3.9041 0
M  V30 40 C -3.9126 -3.2369 5.8946 0
M  V30 41 H 0.837 1.8002 -1.4412 0
M  V30 42 H 3.2587 0.8398 -0.3772 0
M  V30 43 H 3.4817 -0.6886 -1.1623 0
M  V30 44 H 0.0187 -0.8234 1.2091 0
M  V30 45 H 0.0531 -3.7495 -1.4502 0
M  V30 46 H -1.3747 -3.5753 -0.4813 0
M  V30 47 H -1.0525 0.259 -1.9042 0
M  V30 48 H -0.0851 2.4562 0.8964 0
M  V30 49 H 0.8878 1.0736 1.4947 0
M  V30 50 H -1.7963 0.6672 1.0387 0
M  V30 51 H -2.5298 -2.4579 1.0865 0
M  V30 52 H -0.968 -3.0165 1.7651 0
M  V30 53 H -1.3625 2.4164 -1.9707 0
M  V30 54 H 2.5293 -0.867 -3.683 0
M  V30 55 H 3.6164 2.8045 -1.6969 0
M  V30 56 H -3.3211 0.4544 -0.6753 0
M  V30 57 H -3.4523 -2.7339 -1.4878 0
M  V30 58 H 0.2481 -2.5619 -3.6986 0
M  V30 59 H 2.8136 0.2421 -5.8696 0
M  V30 60 H 3.9027 3.8972 -3.8914 0
M  V30 61 H -4.6943 -2.169 -3.5401 0
M  V30 62 H -1.0095 -1.9866 -5.7421 0
M  V30 63 H 0.6746 2.7799 3.0806 0
M  V30 64 H 4.0469 4.0163 0.6904 0
M  V30 65 H 3.4999 2.6245 -5.9825 0
M  V30 66 H -2.8356 -4.0303 2.7815 0
M  V30 67 H -2.4101 -0.3369 4.9671 0
M  V30 68 H -3.4831 -1.7901 -5.6726 0
M  V30 69 H 1.5378 4.0841 4.9616 0
M  V30 70 H 4.9031 5.3314 2.603 0
M  V30 71 H -4.041 -5.0057 4.6748 0
M  V30 72 H -3.6308 -1.3391 6.8733 0
M  V30 73 H 3.6489 5.367 4.7457 0
M  V30 74 H -4.4494 -3.679 6.7299 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 9 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 14 21
M  V30 21 1 14 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 21 27
M  V30 27 2 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 2 26 32
M  V30 32 1 26 33
M  V30 33 2 27 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 2 35 39
M  V30 39 2 37 40
M  V30 40 1 9 12
M  V30 41 1 25 31
M  V30 42 1 28 34
M  V30 43 1 36 39
M  V30 44 1 38 40
M  V30 45 1 5 41
M  V30 46 1 6 42
M  V30 47 1 6 43
M  V30 48 1 7 44
M  V30 49 1 8 45
M  V30 50 1 8 46
M  V30 51 1 9 47
M  V30 52 1 10 48
M  V30 53 1 10 49
M  V30 54 1 12 50
M  V30 55 1 13 51
M  V30 56 1 13 52
M  V30 57 1 15 53
M  V30 58 1 17 54
M  V30 59 1 18 55
M  V30 60 1 19 56
M  V30 61 1 21 57
M  V30 62 1 22 58
M  V30 63 1 24 59
M  V30 64 1 25 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 31 65
M  V30 70 1 32 66
M  V30 71 1 33 67
M  V30 72 1 34 68
M  V30 73 1 35 69
M  V30 74 1 36 70
M  V30 75 1 37 71
M  V30 76 1 38 72
M  V30 77 1 39 73
M  V30 78 1 40 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444290

>  <DATABASE_ID>
DB01732

>  <SMILES>
O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@@H]1COC1=CC=CC=C1

$$$$
DB01944
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 -0.4831 0.0805 3.5471 0
M  V30 2 C -0.1574 -0.1467 2.3846 0
M  V30 3 C -0.165 -1.5126 1.8337 0
M  V30 4 C 0.4218 0.9095 1.4734 0 CFG=1
M  V30 5 C -0.0186 -1.6635 0.4506 0
M  V30 6 C -0.2855 -2.6193 2.6836 0
M  V30 7 O 1.8193 1.0229 1.7332 0
M  V30 8 C 0.1448 0.617 -0.0081 0
M  V30 9 C -0.2137 2.2889 1.601 0
M  V30 10 N 0.0037 -0.5896 -0.4557 0
M  V30 11 C 0.013 -2.9586 -0.0691 0
M  V30 12 C -0.236 -3.9129 2.1534 0
M  V30 13 N 0.0598 1.8257 -0.6901 0
M  V30 14 C 0.1038 2.9449 0.2522 0
M  V30 15 C -0.094 -4.0735 0.7699 0
M  V30 16 C -0.3922 -5.1078 3.0467 0
M  V30 17 C -0.0306 2.0566 -2.0711 0
M  V30 18 C 0.1669 3.3399 -2.6193 0
M  V30 19 C -0.3141 1.0326 -2.9885 0
M  V30 20 C 0.08 3.5855 -3.9961 0
M  V30 21 C -0.4037 1.2689 -4.3671 0
M  V30 22 C -0.2073 2.5474 -4.8715 0
M  V30 23 H -0.407 -2.4687 3.7546 0
M  V30 24 H 1.9183 1.1403 2.6963 0
M  V30 25 H 0.1911 2.8805 2.4284 0
M  V30 26 H -1.3006 2.2094 1.7308 0
M  V30 27 H 0.1081 -3.099 -1.1433 0
M  V30 28 H -0.6448 3.7154 0.0366 0
M  V30 29 H 1.1027 3.3965 0.2646 0
M  V30 30 H -0.0736 -5.0689 0.3306 0
M  V30 31 H 0.1488 -5.9702 2.6435 0
M  V30 32 H -1.451 -5.3673 3.1426 0
M  V30 33 H 0.0148 -4.9062 4.0432 0
M  V30 34 H 0.4136 4.1869 -1.9856 0
M  V30 35 H -0.4871 0.0148 -2.6529 0
M  V30 36 H 0.2436 4.5895 -4.3786 0
M  V30 37 H -0.6281 0.4448 -5.0391 0
M  V30 38 H -0.2743 2.7312 -5.9399 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 2 8 10
M  V30 23 1 12 15
M  V30 24 1 13 14
M  V30 25 1 21 22
M  V30 26 1 6 23
M  V30 27 1 7 24
M  V30 28 1 9 25
M  V30 29 1 9 26
M  V30 30 1 11 27
M  V30 31 1 14 28
M  V30 32 1 14 29
M  V30 33 1 15 30
M  V30 34 1 16 31
M  V30 35 1 16 32
M  V30 36 1 16 33
M  V30 37 1 18 34
M  V30 38 1 19 35
M  V30 39 1 20 36
M  V30 40 1 21 37
M  V30 41 1 22 38
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
>  <Molecule Name>
5287792

>  <DATABASE_ID>
DB01944

>  <SMILES>
CC1=CC=C2N=C3N(CC[C@@]3(O)C(=O)C2=C1)C1=CC=CC=C1

$$$$
DB02458
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7703 1.3677 -0.563 0
M  V30 2 C 0.8801 1.6516 0.9626 0
M  V30 3 C 0.3947 1.1732 -1.769 0
M  V30 4 C 1.0884 0.9004 2.1301 0
M  V30 5 C -0.0105 2.734 1.0427 0
M  V30 6 C 0.2718 -0.2402 -2.3621 0 CFG=2
M  V30 7 N 1.9776 -0.2415 2.1187 0 CHG=1
M  V30 8 C 0.4371 1.184 3.34 0
M  V30 9 C -0.6921 3.0255 2.2329 0
M  V30 10 N -0.0405 -1.2702 -1.3747 0
M  V30 11 C 1.5338 -0.6681 -3.1344 0
M  V30 12 O 3.0553 -0.1169 2.7135 0
M  V30 13 O 1.5678 -1.2702 1.5593 0 CHG=-1
M  V30 14 C -0.4674 2.2468 3.3759 0
M  V30 15 C -1.2631 -1.3577 -0.7664 0
M  V30 16 O 2.2343 -1.6142 -2.7751 0
M  V30 17 N 1.8122 0.0648 -4.262 0
M  V30 18 N -1.189 2.5502 4.6183 0 CHG=1
M  V30 19 O -2.1502 -0.5284 -0.9443 0
M  V30 20 C -1.4343 -2.5808 0.1129 0
M  V30 21 C 2.9849 -0.2215 -5.0742 0
M  V30 22 O -0.8404 1.9538 5.6464 0
M  V30 23 O -2.092 3.3979 4.5674 0 CHG=-1
M  V30 24 C -2.5029 -2.3747 1.189 0
M  V30 25 C 3.0618 0.7674 -6.2199 0
M  V30 26 C -2.1218 -1.312 2.2312 0 CFG=2
M  V30 27 O 2.259 1.6614 -6.4483 0
M  V30 28 O 4.1331 0.5775 -7.0119 0
M  V30 29 N -1.0387 -1.771 3.125 0
M  V30 30 C -3.3389 -0.931 3.0794 0
M  V30 31 O -4.2405 -1.6722 3.4377 0
M  V30 32 O -3.3064 0.359 3.4822 0
M  V30 33 H -0.5543 1.4685 -1.3133 0
M  V30 34 H 0.5892 1.8949 -2.5699 0
M  V30 35 H -0.1846 3.3745 0.1789 0
M  V30 36 H -0.5562 -0.2355 -3.0835 0
M  V30 37 H 0.6141 0.5633 4.2173 0
M  V30 38 H -1.3878 3.8636 2.2513 0
M  V30 39 H 0.6928 -1.9484 -1.1749 0
M  V30 40 H 1.2023 0.8142 -4.5751 0
M  V30 41 H -0.4765 -2.8679 0.5563 0
M  V30 42 H -1.7416 -3.4034 -0.5439 0
M  V30 43 H 2.8938 -1.238 -5.4673 0
M  V30 44 H 3.8745 -0.1304 -4.4444 0
M  V30 45 H -3.4512 -2.0937 0.7121 0
M  V30 46 H -2.6931 -3.334 1.6883 0
M  V30 47 H -1.7942 -0.4019 1.7182 0
M  V30 48 H 4.0637 1.2723 -7.7004 0
M  V30 49 H -1.3655 -2.5922 3.6401 0
M  V30 50 H -0.2437 -2.0966 2.5706 0
M  V30 51 H -4.0916 0.4441 4.0643 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 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 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 9 14
M  V30 33 1 3 33
M  V30 34 1 3 34
M  V30 35 1 5 35
M  V30 36 1 6 36
M  V30 37 1 8 37
M  V30 38 1 9 38
M  V30 39 1 10 39
M  V30 40 1 17 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 21 43
M  V30 44 1 21 44
M  V30 45 1 24 45
M  V30 46 1 24 46
M  V30 47 1 26 47
M  V30 48 1 28 48
M  V30 49 1 29 49
M  V30 50 1 29 50
M  V30 51 1 32 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
97535

>  <DATABASE_ID>
DB02458

>  <SMILES>
[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O

$$$$
DB01951
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 -3.5632 2.929 -0.4745 0
M  V30 2 C -2.4816 2.359 -0.3885 0
M  V30 3 N -1.9323 1.94 0.8108 0
M  V30 4 C -1.6956 2.0683 -1.6736 0
M  V30 5 C -0.5786 1.408 1.0329 0 CFG=2
M  V30 6 C -2.6567 2.1037 2.0542 0
M  V30 7 O -0.4965 2.3395 -1.7028 0
M  V30 8 C -2.4669 1.5176 -2.8865 0
M  V30 9 C -0.4159 -0.0187 0.493 0
M  V30 10 C -0.4241 1.4496 2.5586 0
M  V30 11 C -1.8553 1.3042 3.0662 0
M  V30 12 C -2.9648 2.7354 -3.7032 0
M  V30 13 C -1.4765 0.6707 -3.7114 0
M  V30 14 C -3.6294 0.6048 -2.464 0
M  V30 15 O -1.2766 -0.6442 -0.1142 0
M  V30 16 O 0.8403 -0.4829 0.7543 0
M  V30 17 C -3.7067 2.4043 -4.9922 0
M  V30 18 C 1.1041 -1.7936 0.2381 0
M  V30 19 C 2.5187 -2.2067 0.6312 0
M  V30 20 C 2.6806 -2.3137 2.1502 0
M  V30 21 C 4.0638 -2.7634 2.5306 0
M  V30 22 C 5.0975 -1.8466 2.6993 0
M  V30 23 C 4.3698 -4.1156 2.7006 0
M  V30 24 N 6.3655 -2.1831 3.0252 0
M  V30 25 C 5.6671 -4.4916 3.0363 0
M  V30 26 C 6.6204 -3.4985 3.187 0
M  V30 27 H 0.1606 2.0508 0.5476 0
M  V30 28 H -3.6898 1.7574 1.9549 0
M  V30 29 H -2.6645 3.1711 2.3019 0
M  V30 30 H 0.2352 0.6793 2.9684 0
M  V30 31 H -0.0314 2.4283 2.8616 0
M  V30 32 H -1.9845 1.6694 4.0887 0
M  V30 33 H -2.1543 0.2496 3.0369 0
M  V30 34 H -3.6263 3.351 -3.0807 0
M  V30 35 H -2.1116 3.3801 -3.9532 0
M  V30 36 H -1.0089 -0.1021 -3.0896 0
M  V30 37 H -1.9695 0.1642 -4.5477 0
M  V30 38 H -0.6702 1.2876 -4.1247 0
M  V30 39 H -4.0313 0.0453 -3.316 0
M  V30 40 H -3.3105 -0.1282 -1.7161 0
M  V30 41 H -4.4613 1.1724 -2.035 0
M  V30 42 H -4.0237 3.3297 -5.4848 0
M  V30 43 H -3.0708 1.86 -5.6958 0
M  V30 44 H -4.6046 1.8105 -4.7994 0
M  V30 45 H 1.023 -1.7724 -0.8547 0
M  V30 46 H 0.3765 -2.5073 0.6421 0
M  V30 47 H 2.7554 -3.1676 0.159 0
M  V30 48 H 3.2317 -1.4681 0.2434 0
M  V30 49 H 2.4721 -1.3489 2.6296 0
M  V30 50 H 1.9442 -3.0176 2.5583 0
M  V30 51 H 4.9316 -0.7799 2.572 0
M  V30 52 H 3.6057 -4.8778 2.5734 0
M  V30 53 H 5.929 -5.5341 3.1759 0
M  V30 54 H 7.646 -3.7422 3.4484 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 5 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 12 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 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 11
M  V30 27 1 25 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 11 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 13 37
M  V30 39 1 13 38
M  V30 40 1 14 39
M  V30 41 1 14 40
M  V30 42 1 14 41
M  V30 43 1 17 42
M  V30 44 1 17 43
M  V30 45 1 17 44
M  V30 46 1 18 45
M  V30 47 1 18 46
M  V30 48 1 19 47
M  V30 49 1 19 48
M  V30 50 1 20 49
M  V30 51 1 20 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445501

>  <DATABASE_ID>
DB01951

>  <SMILES>
[H][C@]1(CCCN1C(=O)C(=O)C(C)(C)CC)C(=O)OCCCC1=CN=CC=C1

$$$$
DB02383
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 -0.9751 0.4874 -3.3346 0
M  V30 2 C -1.1796 -0.264 -1.8329 0
M  V30 3 N -2.4226 -0.515 -1.2198 0
M  V30 4 C 0.0414 -0.722 -1.1098 0
M  V30 5 C -3.7013 -0.1831 -1.8828 0
M  V30 6 C -2.5673 -1.2593 0.0337 0
M  V30 7 C 0.6947 0.0971 -0.1477 0
M  V30 8 C 0.5013 -2.0065 -1.4207 0
M  V30 9 C -4.1692 -1.2915 -2.8188 0
M  V30 10 C 1.8482 -0.4008 0.5133 0
M  V30 11 C 0.2376 1.3869 0.1822 0
M  V30 12 C 1.6253 -2.4968 -0.7798 0
M  V30 13 O -3.8972 -2.4805 -2.7557 0
M  V30 14 O -5.0353 -0.8442 -3.7534 0
M  V30 15 C 2.5143 0.4184 1.4871 0
M  V30 16 C 2.283 -1.7073 0.1669 0
M  V30 17 C 0.8882 2.1774 1.1274 0
M  V30 18 C 2.0236 1.7068 1.7817 0
M  V30 19 C 3.7469 -0.1188 2.1913 0
M  V30 20 O 2.7038 2.4308 2.7207 0
M  V30 21 F 3.4811 -1.2715 2.8781 0
M  V30 22 F 4.7405 -0.446 1.3108 0
M  V30 23 F 4.346 0.697 3.1027 0
M  V30 24 C 2.2882 3.7663 2.9808 0
M  V30 25 H -3.5949 0.7437 -2.4529 0
M  V30 26 H -4.4714 -0.02 -1.1213 0
M  V30 27 H -3.2136 -0.6875 0.7069 0
M  V30 28 H -3.0335 -2.2249 -0.1817 0
M  V30 29 H -1.6225 -1.4394 0.5458 0
M  V30 30 H -0.016 -2.6167 -2.1578 0
M  V30 31 H -0.6447 1.8046 -0.3007 0
M  V30 32 H 1.9979 -3.4915 -1.0126 0
M  V30 33 H -5.2429 -1.6424 -4.2835 0
M  V30 34 H 3.1626 -2.1488 0.6349 0
M  V30 35 H 0.4743 3.1612 1.3259 0
M  V30 36 H 2.3486 4.3827 2.0778 0
M  V30 37 H 2.9743 4.1911 3.72 0
M  V30 38 H 1.2815 3.7878 3.4107 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 15 18
M  V30 18 1 15 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 2 12 16
M  V30 25 2 17 18
M  V30 26 1 5 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 6 29
M  V30 31 1 8 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 14 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 24 36
M  V30 38 1 24 37
M  V30 39 1 24 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
53359

>  <DATABASE_ID>
DB02383

>  <SMILES>
COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F

$$$$
DB02118
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 -3.6744 3.3474 3.1839 0
M  V30 2 O -2.6367 3.6589 4.1473 0
M  V30 3 O -5.0214 3.8528 3.3318 0
M  V30 4 N -3.0982 3.7847 1.6248 0
M  V30 5 C -3.6843 1.573 2.8965 0
M  V30 6 C -2.4119 2.6455 1.0992 0
M  V30 7 C -2.4848 5.1162 1.5348 0
M  V30 8 C -2.7518 1.4432 1.7292 0
M  V30 9 C -1.6212 2.6468 -0.04 0
M  V30 10 C -2.2484 0.2314 1.2591 0
M  V30 11 C -1.1072 1.434 -0.5101 0
M  V30 12 C -1.4129 0.2161 0.1305 0
M  V30 13 C -0.8176 -1.0754 -0.3977 0 CFG=2
M  V30 14 O -1.6936 -2.1739 -0.1111 0
M  V30 15 C 0.5419 -1.3647 0.2548 0
M  V30 16 C -1.1986 -3.3666 -0.7034 0
M  V30 17 N 1.1205 -2.6272 -0.2036 0
M  V30 18 C 0.3083 -3.6803 -0.5996 0
M  V30 19 C 2.5633 -2.8075 -0.1053 0
M  V30 20 O 0.7448 -4.7876 -0.9111 0
M  V30 21 C 3.2924 -2.072 -1.2048 0
M  V30 22 C 3.2004 -2.5172 -2.532 0
M  V30 23 C 4.0597 -0.9326 -0.923 0
M  V30 24 C 3.8602 -1.836 -3.5555 0
M  V30 25 C 4.7189 -0.2525 -1.9487 0
M  V30 26 C 4.6183 -0.7037 -3.2636 0
M  V30 27 H -3.3121 1.0704 3.7913 0
M  V30 28 H -4.6977 1.2628 2.6331 0
M  V30 29 H -1.4671 5.1143 1.9371 0
M  V30 30 H -3.0845 5.8514 2.0811 0
M  V30 31 H -2.4555 5.4458 0.4915 0
M  V30 32 H -1.4027 3.5654 -0.574 0
M  V30 33 H -2.5121 -0.6992 1.7584 0
M  V30 34 H -0.4745 1.4425 -1.3967 0
M  V30 35 H -0.7179 -0.9984 -1.4893 0
M  V30 36 H 1.2416 -0.5485 0.0456 0
M  V30 37 H 0.4388 -1.4542 1.3436 0
M  V30 38 H -1.453 -3.3498 -1.7698 0
M  V30 39 H -1.74 -4.2022 -0.2476 0
M  V30 40 H 2.8812 -2.4563 0.8838 0
M  V30 41 H 2.8288 -3.8697 -0.1575 0
M  V30 42 H 2.6144 -3.4037 -2.7702 0
M  V30 43 H 4.1509 -0.5672 0.0974 0
M  V30 44 H 3.7853 -2.1922 -4.5798 0
M  V30 45 H 5.3146 0.628 -1.7218 0
M  V30 46 H 5.135 -0.1758 -4.0609 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 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 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 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 2 6 8
M  V30 27 1 11 12
M  V30 28 1 17 18
M  V30 29 1 25 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 7 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 13 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448940

>  <DATABASE_ID>
DB02118

>  <SMILES>
[H][C@@]1(CN(CC2=CC=CC=C2)C(=O)CO1)C1=CC2=C(C=C1)N(C)S(=O)(=O)C2

$$$$
DB02395
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 -1.0354 2.7098 -1.1948 0
M  V30 2 C 0.027 2.184 -0.8758 0
M  V30 3 C 1.3941 2.7469 -1.2659 0
M  V30 4 C 0.0768 0.9621 -0.0859 0
M  V30 5 N 1.4132 3.9258 -2.0065 0
M  V30 6 C 2.5272 2.1691 -0.8166 0
M  V30 7 C 1.2618 0.3891 0.3257 0
M  V30 8 C -0.9922 0.1557 0.4122 0
M  V30 9 C 0.6471 4.0583 -3.2402 0
M  V30 10 C 2.1506 4.0123 -3.2614 0
M  V30 11 C 2.5531 0.939 0.0128 0
M  V30 12 N 0.9645 -0.7389 1.0529 0
M  V30 13 C -0.4083 -0.8782 1.1433 0
M  V30 14 C -2.452 0.397 0.1738 0
M  V30 15 O 3.6288 0.4718 0.3695 0
M  V30 16 C 1.9677 -1.6198 1.6193 0
M  V30 17 C -1.0826 -1.9781 1.9146 0
M  V30 18 O -2.8588 1.6825 0.6261 0
M  V30 19 C -1.3004 -3.2178 1.051 0
M  V30 20 C -2.0107 -4.3166 1.8277 0
M  V30 21 O -2.1624 -5.4501 0.9845 0
M  V30 22 H 3.5006 2.5888 -1.0415 0
M  V30 23 H 0.1496 5.0142 -3.3278 0
M  V30 24 H 0.0985 3.1866 -3.5695 0
M  V30 25 H 2.6308 3.1076 -3.6067 0
M  V30 26 H 2.6929 4.9403 -3.3764 0
M  V30 27 H -2.679 0.3141 -0.8948 0
M  V30 28 H -3.0687 -0.342 0.6924 0
M  V30 29 H 2.6672 -1.9041 0.8289 0
M  V30 30 H 1.5086 -2.526 2.0148 0
M  V30 31 H 2.4794 -1.0827 2.422 0
M  V30 32 H -2.0485 -1.6175 2.2893 0
M  V30 33 H -0.5028 -2.2301 2.81 0
M  V30 34 H -2.4232 2.3204 0.0235 0
M  V30 35 H -0.3439 -3.5994 0.6714 0
M  V30 36 H -1.8882 -2.967 0.1582 0
M  V30 37 H -1.4294 -4.6135 2.7065 0
M  V30 38 H -3.0034 -3.987 2.1512 0
M  V30 39 H -2.6429 -6.1249 1.4944 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 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 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 19 20
M  V30 20 1 20 21
M  V30 21 1 7 11
M  V30 22 1 9 10
M  V30 23 1 12 13
M  V30 24 1 6 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 14 27
M  V30 30 1 14 28
M  V30 31 1 16 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1667

>  <DATABASE_ID>
DB02395

>  <SMILES>
CN1C(CCCO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=O

$$$$
DB02399
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 -1.1573 0.1542 -0.9257 0
M  V30 2 C 0.1738 0.1968 -0.3915 0 CFG=2
M  V30 3 C 0.14 -0.4037 1.0281 0 CFG=1
M  V30 4 C 0.6844 1.6582 -0.3665 0 CFG=1
M  V30 5 O -0.9357 0.1979 1.7751 0
M  V30 6 C -0.0198 -1.9393 1.0759 0 CFG=1
M  V30 7 O 2.074 1.6802 -0.006 0
M  V30 8 C 0.5648 2.3446 -1.7329 0
M  V30 9 O 0.0221 -2.34 2.4542 0
M  V30 10 C -1.3098 -2.4946 0.4873 0
M  V30 11 O 1.2502 1.5836 -2.7264 0
M  V30 12 H -1.0649 0.2297 -1.8964 0
M  V30 13 H 0.8303 -0.4208 -1.0162 0
M  V30 14 H 1.0603 -0.1576 1.5693 0
M  V30 15 H 0.1243 2.2584 0.3602 0
M  V30 16 H -1.6813 0.2519 1.1402 0
M  V30 17 H 0.8338 -2.4123 0.5787 0
M  V30 18 H 2.1183 1.7355 0.9665 0
M  V30 19 H 1.0218 3.3395 -1.7075 0
M  V30 20 H -0.4788 2.4537 -2.0412 0
M  V30 21 H -0.5527 -1.7063 2.9285 0
M  V30 22 H -1.3612 -2.3432 -0.5936 0
M  V30 23 H -1.3779 -3.5716 0.6785 0
M  V30 24 H -2.1917 -2.0435 0.9538 0
M  V30 25 H 2.1692 1.5098 -2.3993 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 1 12
M  V30 12 1 2 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 8 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 11 25
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
>  <Molecule Name>
445052

>  <DATABASE_ID>
DB02399

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

$$$$
DB02123
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 -3.4272 1.9117 -5.9836 0
M  V30 2 C -2.3128 2.2308 -6.3706 0
M  V30 3 O -1.9342 3.5251 -6.3668 0
M  V30 4 C -1.2633 1.3115 -6.9727 0
M  V30 5 N -1.4485 -0.0475 -6.4938 0
M  V30 6 C -0.8445 -0.4858 -5.3377 0
M  V30 7 O -0.0599 0.2015 -4.6948 0
M  V30 8 C -1.2198 -1.9096 -4.9712 0
M  V30 9 C -0.8957 -2.2819 -3.5199 0
M  V30 10 C -1.7241 -1.5248 -2.4535 0 CFG=2
M  V30 11 C -1.2515 -1.7156 -0.9838 0 CFG=2
M  V30 12 C -3.203 -1.9448 -2.5539 0
M  V30 13 C -0.1353 -0.7824 -0.4301 0 CFG=2
M  V30 14 C -0.7679 -3.1296 -0.5785 0
M  V30 15 C 0.0606 -1.4422 0.955 0 CFG=1
M  V30 16 C -0.5766 0.668 -0.1855 0
M  V30 17 C 1.133 -0.7967 -1.3103 0
M  V30 18 C 0.1625 -2.9315 0.6353 0
M  V30 19 C 1.1697 -0.7838 1.7881 0 CFG=2
M  V30 20 C 0.4366 1.4376 0.6806 0
M  V30 21 C 1.4387 -1.5233 3.1149 0 CFG=2
M  V30 22 C 0.8061 0.7236 2.0114 0 CFG=2
M  V30 23 O 0.2475 -1.8146 3.8402 0
M  V30 24 C 2.4209 -0.7763 4.0211 0
M  V30 25 C 1.9109 1.4713 2.8517 0 CFG=2
M  V30 26 C 2.1235 0.7248 4.2114 0 CFG=1
M  V30 27 C 1.5373 2.9547 3.1466 0
M  V30 28 C 3.2595 1.5225 2.0838 0
M  V30 29 C 0.9674 0.9428 5.21 0
M  V30 30 C 0.3714 3.1239 4.1112 0
M  V30 31 C 0.6614 2.4211 5.431 0 CFG=1
M  V30 32 O -0.4583 2.5579 6.2993 0
M  V30 33 H -2.6891 3.9933 -5.9524 0
M  V30 34 H -1.3744 1.3091 -8.0601 0
M  V30 35 H -0.2651 1.6652 -6.6981 0
M  V30 36 H -2.1642 -0.6146 -6.9294 0
M  V30 37 H -0.6461 -2.5662 -5.6373 0
M  V30 38 H -2.2767 -2.0831 -5.1955 0
M  V30 39 H -1.0691 -3.36 -3.4141 0
M  V30 40 H 0.1733 -2.1257 -3.3612 0
M  V30 41 H -1.6898 -0.4508 -2.6706 0
M  V30 42 H -2.1353 -1.5122 -0.3575 0
M  V30 43 H -3.8121 -1.4158 -1.8124 0
M  V30 44 H -3.6265 -1.7023 -3.5324 0
M  V30 45 H -3.3223 -3.0201 -2.3848 0
M  V30 46 H -0.2079 -3.6354 -1.3695 0
M  V30 47 H -1.6204 -3.7676 -0.3212 0
M  V30 48 H -0.8769 -1.3192 1.5213 0
M  V30 49 H -0.7154 1.1955 -1.1367 0
M  V30 50 H -1.5505 0.6863 0.3208 0
M  V30 51 H 1.4818 -1.8103 -1.5275 0
M  V30 52 H 1.9758 -0.2731 -0.8514 0
M  V30 53 H 0.9455 -0.2925 -2.2629 0
M  V30 54 H -0.1522 -3.5528 1.4799 0
M  V30 55 H 1.1887 -3.2174 0.3787 0
M  V30 56 H 2.1024 -0.838 1.2178 0
M  V30 57 H 1.3351 1.6313 0.0876 0
M  V30 58 H -0.0035 2.4172 0.8975 0
M  V30 59 H 1.882 -2.4994 2.8856 0
M  V30 60 H -0.1195 0.7378 2.602 0
M  V30 61 H -0.4292 -1.1553 3.6227 0
M  V30 62 H 3.4262 -0.877 3.5937 0
M  V30 63 H 2.4574 -1.2629 5.004 0
M  V30 64 H 3.0138 1.1566 4.6927 0
M  V30 65 H 2.4078 3.4605 3.5885 0
M  V30 66 H 1.3283 3.5014 2.2209 0
M  V30 67 H 4.0416 1.9782 2.7031 0
M  V30 68 H 3.6262 0.536 1.7919 0
M  V30 69 H 3.1836 2.1292 1.1758 0
M  V30 70 H 0.0508 0.4445 4.8837 0
M  V30 71 H 1.2154 0.4822 6.1751 0
M  V30 72 H -0.5587 2.7468 3.6702 0
M  V30 73 H 0.1941 4.1903 4.2976 0
M  V30 74 H 1.513 2.9018 5.9261 0
M  V30 75 H -1.2172 2.1108 5.8882 0
M  V30 END ATOM
M  V30 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 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 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 19 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 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 15 18
M  V30 33 1 20 22
M  V30 34 1 25 26
M  V30 35 1 30 31
M  V30 36 1 3 33
M  V30 37 1 4 34
M  V30 38 1 4 35
M  V30 39 1 5 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 12 43
M  V30 47 1 12 44
M  V30 48 1 12 45
M  V30 49 1 14 46
M  V30 50 1 14 47
M  V30 51 1 15 48
M  V30 52 1 16 49
M  V30 53 1 16 50
M  V30 54 1 17 51
M  V30 55 1 17 52
M  V30 56 1 17 53
M  V30 57 1 18 54
M  V30 58 1 18 55
M  V30 59 1 19 56
M  V30 60 1 20 57
M  V30 61 1 20 58
M  V30 62 1 21 59
M  V30 63 1 22 60
M  V30 64 1 23 61
M  V30 65 1 24 62
M  V30 66 1 24 63
M  V30 67 1 26 64
M  V30 68 1 27 65
M  V30 69 1 27 66
M  V30 70 1 28 67
M  V30 71 1 28 68
M  V30 72 1 28 69
M  V30 73 1 29 70
M  V30 74 1 29 71
M  V30 75 1 30 72
M  V30 76 1 30 73
M  V30 77 1 31 74
M  V30 78 1 32 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 10 11 13 15 19 21 22 25 26 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
12544

>  <DATABASE_ID>
DB02123

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

$$$$
DB02228
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 -2.6997 -0.9522 0.3173 0
M  V30 2 C -1.8598 -0.2451 -0.4885 0 CFG=1
M  V30 3 C -1.3233 0.9714 0.2711 0 CFG=1
M  V30 4 C -0.7158 -1.1487 -0.9342 0 CFG=1
M  V30 5 O -0.4893 0.6098 1.3649 0
M  V30 6 O -0.6133 1.8166 -0.6225 0
M  V30 7 O 0.0516 -0.5879 -2.0145 0
M  V30 8 C 0.218 -1.4749 0.2387 0 CFG=2
M  V30 9 C 0.6286 -0.2332 1.048 0 CFG=1
M  V30 10 O 1.365 -2.1882 -0.2308 0
M  V30 11 C 1.807 0.5684 0.462 0
M  V30 12 O 1.9896 1.8016 1.166 0
M  V30 13 H -2.4307 0.0878 -1.3624 0
M  V30 14 H -2.1657 1.5388 0.6797 0
M  V30 15 H -1.1228 -2.0897 -1.3213 0
M  V30 16 H -0.2888 2.5476 -0.0603 0
M  V30 17 H -0.003 0.3902 -1.9506 0
M  V30 18 H -0.3274 -2.1433 0.9168 0
M  V30 19 H 0.9871 -0.5899 2.0228 0
M  V30 20 H 1.463 -1.9535 -1.1775 0
M  V30 21 H 2.7365 -0.0053 0.536 0
M  V30 22 H 1.6658 0.8223 -0.5891 0
M  V30 23 H 1.8246 1.6225 2.1089 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
>  <Molecule Name>
7191874

>  <DATABASE_ID>
DB02228

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

$$$$
DB02071
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.6951 -1.2913 0.5647 0
M  V30 2 O -2.5717 -0.6865 1.5429 0
M  V30 3 O -1.6447 -2.7294 0.3897 0
M  V30 4 N -0.0834 -0.7368 0.7982 0
M  V30 5 C -2.1063 -0.5811 -1.0164 0
M  V30 6 C 0.2537 -0.4471 2.1843 0
M  V30 7 C 0.9258 -1.3711 -0.0887 0
M  V30 8 C -2.3774 0.784 -1.102 0
M  V30 9 C -2.1871 -1.3921 -2.1522 0
M  V30 10 C 0.0738 0.8732 2.6628 0
M  V30 11 C 0.6358 -1.4472 3.1108 0
M  V30 12 C 2.1312 -0.507 -0.347 0
M  V30 13 C -2.691 1.3428 -2.3421 0
M  V30 14 C -2.5066 -0.8238 -3.3899 0
M  V30 15 C -0.3762 1.9961 1.814 0
M  V30 16 C 0.2966 1.199 4.0084 0
M  V30 17 C 0.8934 -1.0828 4.4504 0
M  V30 18 C 0.8187 -2.9027 2.7769 0
M  V30 19 C 2.172 0.3428 -1.4481 0
M  V30 20 C 3.2346 -0.4999 0.5125 0
M  V30 21 C -2.7547 0.547 -3.4905 0
M  V30 22 O -1.3555 2.6723 2.1178 0
M  V30 23 N 0.4039 2.295 0.7284 0
M  V30 24 C 0.7214 0.2236 4.8977 0
M  V30 25 N 3.2064 1.1664 -1.7241 0
M  V30 26 C 4.3137 0.3374 0.2465 0
M  V30 27 O -3.0724 1.2239 -4.635 0
M  V30 28 O 4.0E-4 3.4074 -0.0423 0
M  V30 29 C 4.2547 1.1451 -0.8749 0
M  V30 30 C -3.1624 0.463 -5.8326 0
M  V30 31 H 1.2528 -2.3396 0.2962 0
M  V30 32 H 0.4799 -1.5985 -1.0636 0
M  V30 33 H -2.3544 1.4179 -0.2188 0
M  V30 34 H -2.0084 -2.4632 -2.0877 0
M  V30 35 H -2.893 2.4097 -2.4135 0
M  V30 36 H -2.5599 -1.478 -4.2542 0
M  V30 37 H 0.1323 2.2161 4.3603 0
M  V30 38 H 1.207 -1.8374 5.1717 0
M  V30 39 H 1.8156 -3.0717 2.3599 0
M  V30 40 H 0.723 -3.5273 3.6726 0
M  V30 41 H 0.0607 -3.2634 2.0831 0
M  V30 42 H 1.3448 0.4062 -2.1525 0
M  V30 43 H 3.2627 -1.1411 1.3898 0
M  V30 44 H 1.2891 1.8604 0.4946 0
M  V30 45 H 0.8981 0.4738 5.9411 0
M  V30 46 H 5.1809 0.3592 0.8974 0
M  V30 47 H -0.7516 3.7596 0.4826 0
M  V30 48 H 5.0701 1.8169 -1.128 0
M  V30 49 H -2.2008 0.0017 -6.08 0
M  V30 50 H -3.422 1.1481 -6.6454 0
M  V30 51 H -3.956 -0.2882 -5.764 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 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 2 15 22
M  V30 22 1 15 23
M  V30 23 2 16 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 1 14 21
M  V30 31 1 17 24
M  V30 32 1 26 29
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 13 35
M  V30 38 1 14 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 18 41
M  V30 44 1 19 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 28 47
M  V30 50 1 29 48
M  V30 51 1 30 49
M  V30 52 1 30 50
M  V30 53 1 30 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4368

>  <DATABASE_ID>
DB02071

>  <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)C1=C(C=CC=C1C)C(=O)NO

$$$$
DB02066
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7979 0.9576 -2.0757 0
M  V30 2 C -1.7391 0.3015 -1.2034 0 CFG=1
M  V30 3 C -0.8949 2.3758 -1.8342 0 CFG=1
M  V30 4 C -0.9992 -0.7742 -0.5046 0
M  V30 5 C -2.3313 1.3588 -0.2642 0 CFG=1
M  V30 6 C -1.357 2.5196 -0.3877 0 CFG=2
M  V30 7 C 0.4518 3.0335 -2.1267 0
M  V30 8 N -1.4876 -2.0506 -0.4171 0
M  V30 9 C 0.1949 -0.8307 0.1603 0
M  V30 10 O -3.6289 1.7651 -0.7333 0
M  V30 11 O -2.0116 3.7597 -0.1235 0
M  V30 12 O 1.4527 2.6221 -1.1984 0
M  V30 13 N -0.7104 -2.9077 0.2742 0
M  V30 14 N 1.0634 0.1854 0.3423 0
M  V30 15 C 0.3617 -2.1713 0.6424 0
M  V30 16 C 2.1363 -0.2516 1.0588 0
M  V30 17 C 1.5255 -2.5163 1.3829 0
M  V30 18 N 2.4099 -1.4901 1.5715 0
M  V30 19 N 1.757 -3.7789 1.8804 0
M  V30 20 C 2.9543 -4.0773 2.6141 0
M  V30 21 H -2.519 -0.1293 -1.8431 0
M  V30 22 H -1.6411 2.7833 -2.5281 0
M  V30 23 H -2.4626 1.0227 0.769 0
M  V30 24 H -0.5406 2.3859 0.329 0
M  V30 25 H 0.8025 2.7616 -3.1273 0
M  V30 26 H 0.3711 4.123 -2.0673 0
M  V30 27 H -2.355 -2.4093 -0.8055 0
M  V30 28 H -3.7099 2.7024 -0.4543 0
M  V30 29 H -1.3099 4.4326 -0.0413 0
M  V30 30 H 1.3608 1.6494 -1.0998 0
M  V30 31 H 2.8972 0.5016 1.2553 0
M  V30 32 H 1.0565 -4.486 1.6949 0
M  V30 33 H 3.0263 -3.4681 3.5213 0
M  V30 34 H 2.947 -5.1285 2.9188 0
M  V30 35 H 3.8467 -3.9142 2.0009 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 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 9 15
M  V30 15 2 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 1 5 6
M  V30 21 2 13 15
M  V30 22 2 17 18
M  V30 23 1 2 21
M  V30 24 1 3 22
M  V30 25 1 5 23
M  V30 26 1 6 24
M  V30 27 1 7 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 16 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 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
>  <Molecule Name>
446659

>  <DATABASE_ID>
DB02066

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=C3N=CN=C(NC)C3=NN2)[C@]([H])(O)[C@]1([H])O

$$$$
DB02491
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 2.3173 5.6809 -3.2775 0
M  V30 2 C 2.1088 4.8661 -1.78 0
M  V30 3 C 1.6692 3.5623 -1.6375 0
M  V30 4 C 2.428 5.5074 -0.6057 0
M  V30 5 N 1.582 2.9657 -0.4193 0
M  V30 6 C 1.2732 2.6859 -2.7533 0
M  V30 7 N 2.3361 4.9412 0.6168 0
M  V30 8 C 1.9112 3.6694 0.6718 0
M  V30 9 C 0.2727 3.0476 -3.6647 0
M  V30 10 C 1.8755 1.429 -2.9166 0
M  V30 11 N 1.8455 3.126 1.9497 0
M  V30 12 C -0.0905 2.1934 -4.7128 0
M  V30 13 C 1.5114 0.5728 -3.965 0
M  V30 14 C 1.4549 1.883 2.4585 0
M  V30 15 C 0.5181 0.9361 -4.8857 0
M  V30 16 C 0.9647 0.8357 1.6736 0
M  V30 17 C 1.5641 1.6603 3.8406 0
M  V30 18 C 0.0991 0.0406 -6.0577 0
M  V30 19 C 0.5943 -0.3892 2.2428 0
M  V30 20 C 1.196 0.4396 4.417 0
M  V30 21 N -1.3714 7.0E-4 -6.1542 0
M  V30 22 C 0.6465 0.6315 -7.3693 0
M  V30 23 C 0.579 -1.4199 -5.9396 0
M  V30 24 C 0.7104 -0.5992 3.6198 0
M  V30 25 C 0.2879 -1.9114 4.2365 0
M  V30 26 C -1.2148 -1.9195 4.5682 0
M  V30 27 N -1.64 -3.1402 5.2787 0
M  V30 28 C -2.9983 -2.9814 5.8502 0
M  V30 29 C -1.6495 -4.3463 4.4199 0
M  V30 30 C -4.1278 -3.0365 4.8072 0
M  V30 31 C -2.8027 -4.3882 3.4017 0
M  V30 32 O -4.075 -4.2489 4.0456 0
M  V30 33 H 2.7881 6.5326 -0.6042 0
M  V30 34 H -0.2485 3.9976 -3.5673 0
M  V30 35 H 2.6437 1.1044 -2.2157 0
M  V30 36 H 2.1504 3.8178 2.6184 0
M  V30 37 H -0.8714 2.5149 -5.4015 0
M  V30 38 H 2.0279 -0.3801 -4.0352 0
M  V30 39 H 0.8526 0.947 0.5994 0
M  V30 40 H 1.9417 2.4449 4.4922 0
M  V30 41 H 0.2139 -1.1752 1.5943 0
M  V30 42 H 1.2924 0.3094 5.4927 0
M  V30 43 H -1.6512 -0.6313 -6.9015 0
M  V30 44 H -1.7439 -0.3926 -5.2903 0
M  V30 45 H 0.3707 0.0149 -8.2333 0
M  V30 46 H 0.2672 1.6436 -7.5555 0
M  V30 47 H 1.7412 0.695 -7.3449 0
M  V30 48 H 1.6726 -1.4888 -5.9716 0
M  V30 49 H 0.2384 -1.884 -5.0061 0
M  V30 50 H 0.2032 -2.0332 -6.768 0
M  V30 51 H 0.8757 -2.0922 5.1458 0
M  V30 52 H 0.5456 -2.7194 3.5423 0
M  V30 53 H -1.4098 -1.0544 5.2168 0
M  V30 54 H -1.8009 -1.7533 3.6565 0
M  V30 55 H -3.1482 -3.8007 6.5656 0
M  V30 56 H -3.0666 -2.0553 6.4332 0
M  V30 57 H -1.752 -5.2132 5.0863 0
M  V30 58 H -0.6917 -4.481 3.9081 0
M  V30 59 H -4.0922 -2.1797 4.1247 0
M  V30 60 H -5.0974 -3.0108 5.3149 0
M  V30 61 H -2.8013 -5.3545 2.8872 0
M  V30 62 H -2.6985 -3.6107 2.6367 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 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 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 7 8
M  V30 33 1 13 15
M  V30 34 1 20 24
M  V30 35 1 31 32
M  V30 36 1 4 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 21 44
M  V30 48 1 22 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 25 51
M  V30 55 1 25 52
M  V30 56 1 26 53
M  V30 57 1 26 54
M  V30 58 1 28 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 63 1 30 60
M  V30 64 1 31 61
M  V30 65 1 31 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447622

>  <DATABASE_ID>
DB02491

>  <SMILES>
CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl

$$$$
DB02528
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3981 2.9491 -3.5877 0
M  V30 2 C -0.3214 1.7389 -3.7842 0
M  V30 3 C -0.0272 0.7033 -2.7071 0 CFG=1
M  V30 4 N 1.1284 -0.1031 -3.1592 0
M  V30 5 C 0.1989 1.3769 -1.343 0
M  V30 6 C 0.2755 0.4016 -0.2149 0
M  V30 7 N 1.202 -0.616 -0.2222 0
M  V30 8 C -0.482 0.3461 0.9353 0
M  V30 9 C 1.0079 -1.27 0.9032 0
M  V30 10 N -0.0082 -0.7295 1.654 0
M  V30 11 C -0.4601 -1.196 2.9046 0
M  V30 12 N 0.0906 -2.278 3.521 0
M  V30 13 N -1.4619 -0.6162 3.5793 0
M  V30 14 N -0.5786 -2.4193 4.6592 0
M  V30 15 N -1.4814 -1.4236 4.6575 0
M  V30 16 H -0.5018 1.3258 -4.7925 0
M  V30 17 H -0.904 0.0465 -2.6577 0
M  V30 18 H 1.9599 0.4919 -3.1629 0
M  V30 19 H 1.3303 -0.7679 -2.3975 0
M  V30 20 H -0.6165 2.0843 -1.1423 0
M  V30 21 H 1.121 1.9724 -1.3602 0
M  V30 22 H -1.2917 0.9606 1.3047 0
M  V30 23 H 1.5667 -2.1373 1.2314 0
M  V30 24 H -2.1359 -1.2934 5.4251 0
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 2 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 9 10
M  V30 16 1 14 15
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 15 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
>  <Molecule Name>
17754111

>  <DATABASE_ID>
DB02528

>  <SMILES>
[H][C@](N)(CC1=CN(C=N1)C1=NNN=N1)C=O

$$$$
DB01720
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 Br -4.0386 -0.3226 -5.0097 0
M  V30 2 C -4.1425 -0.2409 -3.1182 0
M  V30 3 C -3.2598 0.5441 -2.3703 0
M  V30 4 C -5.1209 -0.9996 -2.471 0
M  V30 5 O -2.3205 1.3175 -3.0176 0
M  V30 6 C -3.3833 0.5974 -0.9761 0
M  V30 7 C -5.2273 -0.9611 -1.0789 0
M  V30 8 C -1.0091 1.1283 -2.6442 0
M  V30 9 C -4.3623 -0.1607 -0.3326 0
M  V30 10 C -0.4252 -0.138 -2.568 0
M  V30 11 C -0.2473 2.2707 -2.3985 0
M  V30 12 C 0.9152 -0.2608 -2.1981 0
M  V30 13 C 1.0924 2.1475 -2.025 0
M  V30 14 C 1.6752 0.8809 -1.9139 0
M  V30 15 C 3.0649 0.7539 -1.468 0
M  V30 16 C 3.4276 0.3426 -0.2388 0
M  V30 17 N 2.5077 0.0302 0.7446 0
M  V30 18 C 4.8921 0.2862 0.0044 0
M  V30 19 C 2.787 -0.5572 1.9636 0
M  V30 20 O 5.7041 -0.3606 -0.6333 0
M  V30 21 O 5.2574 1.1459 0.9742 0
M  V30 22 O 3.8963 -0.8946 2.3598 0
M  V30 23 C 1.605 -0.7884 2.8417 0
M  V30 24 C 1.7759 -0.675 4.2269 0
M  V30 25 C 0.3501 -1.1382 2.323 0
M  V30 26 C 0.6948 -0.8808 5.0855 0
M  V30 27 C -0.7282 -1.3442 3.1868 0
M  V30 28 C -0.5562 -1.2107 4.5648 0
M  V30 29 H -5.8078 -1.6198 -3.0417 0
M  V30 30 H -2.7269 1.2351 -0.3901 0
M  V30 31 H -5.993 -1.5488 -0.5775 0
M  V30 32 H -4.4575 -0.1195 0.7498 0
M  V30 33 H -0.9997 -1.0295 -2.8038 0
M  V30 34 H -0.6988 3.2553 -2.4889 0
M  V30 35 H 1.363 -1.2509 -2.1376 0
M  V30 36 H 1.6725 3.0443 -1.8173 0
M  V30 37 H 3.8162 1.014 -2.2115 0
M  V30 38 H 1.544 0.2527 0.534 0
M  V30 39 H 6.2038 0.9438 1.1147 0
M  V30 40 H 2.7521 -0.4245 4.638 0
M  V30 41 H 0.1995 -1.2862 1.2574 0
M  V30 42 H 0.8312 -0.7889 6.1604 0
M  V30 43 H -1.7006 -1.622 2.787 0
M  V30 44 H -1.3956 -1.3763 5.2364 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 10 12
M  V30 12 2 11 13
M  V30 13 2 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 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 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 7 9
M  V30 29 1 13 14
M  V30 30 1 27 28
M  V30 31 1 4 29
M  V30 32 1 6 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 12 35
M  V30 38 1 13 36
M  V30 39 1 15 37
M  V30 40 1 17 38
M  V30 41 1 21 39
M  V30 42 1 24 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 45 1 27 43
M  V30 46 1 28 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657131

>  <DATABASE_ID>
DB01720

>  <SMILES>
[H]N(\C(=C/C1=CC=C(OC2=CC=CC=C2Br)C=C1)C(O)=O)C(=O)C1=CC=CC=C1

$$$$
DB02058
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 0.4795 5.6855 -2.1591 0
M  V30 2 C 0.8726 4.6092 -2.5789 0
M  V30 3 N 1.7681 4.4338 -3.6246 0
M  V30 4 C 0.4822 3.2125 -2.053 0 CFG=1
M  V30 5 C 2.0129 3.0917 -3.8588 0
M  V30 6 C 1.2822 2.3125 -2.9629 0
M  V30 7 C 0.8399 3.1255 -0.5661 0
M  V30 8 C 2.834 2.5481 -4.8234 0
M  V30 9 C 1.3412 0.9319 -3.0316 0
M  V30 10 C 0.3294 1.8795 0.1167 0
M  V30 11 C 2.9108 1.1555 -4.887 0
M  V30 12 C 2.1684 0.3545 -4.0003 0
M  V30 13 C -1.0386 1.6697 0.2957 0
M  V30 14 C 1.2151 0.9097 0.5882 0
M  V30 15 C -1.5053 0.505 0.9202 0
M  V30 16 C 0.7361 -0.2502 1.2124 0
M  V30 17 C -0.6348 -0.4881 1.3949 0
M  V30 18 N -1.1033 -1.6385 2.0108 0
M  V30 19 C -0.2453 -2.4255 2.9128 0
M  V30 20 C -2.479 -2.1196 1.7804 0
M  V30 21 C -1.0756 -3.2117 3.9439 0
M  V30 22 C -2.6029 -3.6347 2.0199 0
M  V30 23 N -2.1046 -4.0439 3.3302 0
M  V30 24 C -2.5894 -5.1738 3.9434 0
M  V30 25 O -3.4357 -5.9269 3.481 0
M  V30 26 H 2.1687 5.205 -4.1367 0
M  V30 27 H -0.5882 3.0729 -2.2429 0
M  V30 28 H 0.4219 3.988 -0.029 0
M  V30 29 H 1.9278 3.2041 -0.4341 0
M  V30 30 H 3.3966 3.1684 -5.5111 0
M  V30 31 H 0.7608 0.3046 -2.3616 0
M  V30 32 H 3.5448 0.6825 -5.6333 0
M  V30 33 H 2.2347 -0.729 -4.0726 0
M  V30 34 H -1.76 2.4117 -0.0399 0
M  V30 35 H 2.2885 1.0365 0.4657 0
M  V30 36 H -2.5794 0.4052 1.0508 0
M  V30 37 H 1.4711 -0.9824 1.5342 0
M  V30 38 H 0.4384 -1.7754 3.4717 0
M  V30 39 H 0.3546 -3.1218 2.3147 0
M  V30 40 H -2.7942 -1.9226 0.7487 0
M  V30 41 H -3.1585 -1.5852 2.4555 0
M  V30 42 H -0.4267 -3.8359 4.5679 0
M  V30 43 H -1.597 -2.5139 4.6108 0
M  V30 44 H -2.0068 -4.178 1.2765 0
M  V30 45 H -3.6437 -3.9553 1.9019 0
M  V30 46 H -2.1334 -5.3539 4.9313 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 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 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 2 5 6
M  V30 26 1 11 12
M  V30 27 1 16 17
M  V30 28 1 22 23
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 7 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 13 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 19 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 24 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
1633

>  <DATABASE_ID>
DB02058

>  <SMILES>
[H]N1C(=O)C(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C2=CC=CC=C12

$$$$
DB02148
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6621 2.2703 -2.6621 0
M  V30 2 C -2.6706 2.2094 -1.4309 0
M  V30 3 C -1.7623 1.2551 -0.6523 0 CFG=1
M  V30 4 C -3.5775 3.1027 -0.6207 0
M  V30 5 N -2.5855 0.3153 0.1431 0
M  V30 6 C -0.8195 0.4922 -1.6014 0
M  V30 7 O -0.0345 -0.4669 -0.8802 0
M  V30 8 C 1.1623 0.0909 -0.3369 0
M  V30 9 C 1.8605 -0.9425 0.5101 0
M  V30 10 C 2.4013 -0.5934 1.7562 0
M  V30 11 C 2.0265 -2.2563 0.0475 0
M  V30 12 C 3.0761 -1.5416 2.5282 0
M  V30 13 C 2.7009 -3.2033 0.8201 0
M  V30 14 C 3.2246 -2.8458 2.0606 0
M  V30 15 H -1.1699 1.8574 0.0444 0
M  V30 16 H -4.3565 2.5073 -0.1393 0
M  V30 17 H -4.0507 3.8369 -1.2791 0
M  V30 18 H -2.9914 3.6386 0.1301 0
M  V30 19 H -1.9334 -0.3513 0.5726 0
M  V30 20 H -3.1223 -0.2683 -0.5031 0
M  V30 21 H -1.4056 -0.0727 -2.3363 0
M  V30 22 H -0.1735 1.1758 -2.166 0
M  V30 23 H 0.9173 0.9691 0.2699 0
M  V30 24 H 1.8292 0.398 -1.1508 0
M  V30 25 H 2.2998 0.42 2.1377 0
M  V30 26 H 1.6209 -2.5471 -0.9196 0
M  V30 27 H 3.4869 -1.2622 3.495 0
M  V30 28 H 2.8161 -4.2195 0.4525 0
M  V30 29 H 3.749 -3.5834 2.6622 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289348

>  <DATABASE_ID>
DB02148

>  <SMILES>
CC(=O)[C@@H](N)COCC1=CC=CC=C1

$$$$
DB02078
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 0.462 -0.385 -1.5408 0
M  V30 2 C -0.2092 -1.5314 -1.0086 0
M  V30 3 C 1.8715 -0.374 -1.302 0
M  V30 4 C -0.2003 -1.611 0.5211 0
M  V30 5 C 2.5302 0.6495 -2.2265 0
M  V30 6 O -0.9395 -0.5175 1.0683 0
M  V30 7 O 2.6702 0.0851 -3.5358 0
M  V30 8 C -0.9079 -0.5145 2.4992 0
M  V30 9 C 3.1702 1.0374 -4.4639 0
M  V30 10 C -1.8445 0.5725 3.0242 0
M  V30 11 O -3.1969 0.1046 2.9617 0
M  V30 12 C -4.1192 1.1216 3.3272 0
M  V30 13 H 0.2308 -2.4365 -1.4419 0
M  V30 14 H -1.2454 -1.4666 -1.3577 0
M  V30 15 H 2.2916 -1.3703 -1.4795 0
M  V30 16 H 2.0423 -0.0776 -0.2624 0
M  V30 17 H -0.6739 -2.5487 0.833 0
M  V30 18 H 0.8225 -1.5872 0.9097 0
M  V30 19 H 1.9224 1.5598 -2.2822 0
M  V30 20 H 3.5293 0.8942 -1.85 0
M  V30 21 H 0.1178 -0.301 2.8185 0
M  V30 22 H -1.2159 -1.4963 2.8762 0
M  V30 23 H 3.2737 0.5491 -5.4365 0
M  V30 24 H 4.1529 1.4009 -4.1485 0
M  V30 25 H 2.4734 1.8749 -4.5665 0
M  V30 26 H -1.6045 0.7897 4.0707 0
M  V30 27 H -1.7436 1.4843 2.4245 0
M  V30 28 H -5.1288 0.7046 3.2796 0
M  V30 29 H -4.0566 1.9638 2.6315 0
M  V30 30 H -3.9293 1.4622 4.3497 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 10 11
M  V30 11 1 11 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 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 12 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8189

>  <DATABASE_ID>
DB02078

>  <SMILES>
COCCOCCOCCOC

$$$$
DB02170
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0351 -2.9316 -1.465 0
M  V30 2 N 1.3023 -3.35 -0.5593 0 CHG=1
M  V30 3 O 0.839 -4.4957 -0.4805 0 CHG=-1
M  V30 4 C 0.9833 -2.4362 0.5237 0
M  V30 5 C 0.4595 -1.1676 0.2419 0
M  V30 6 C 1.2155 -2.8687 1.837 0
M  V30 7 O 0.2214 -0.8289 -1.064 0
M  V30 8 C 0.181 -0.317 1.31 0
M  V30 9 C 0.9297 -2.0072 2.8932 0
M  V30 10 C -0.2649 0.4217 -1.3505 0
M  V30 11 C -0.3673 1.0199 1.0259 0
M  V30 12 C 0.4178 -0.738 2.6293 0
M  V30 13 C -0.5792 1.3838 -0.3897 0
M  V30 14 C -0.4406 0.6978 -2.7095 0
M  V30 15 O -0.6185 1.7578 1.9719 0
M  V30 16 O 0.1639 0.05 3.7192 0
M  V30 17 C -1.0725 2.6288 -0.8016 0
M  V30 18 C -0.9317 1.9375 -3.114 0
M  V30 19 O -1.3885 3.594 0.1102 0
M  V30 20 C -1.2484 2.9043 -2.1605 0
M  V30 21 H 1.615 -3.8601 2.0414 0
M  V30 22 H 1.103 -2.318 3.9212 0
M  V30 23 H -0.1918 -0.0547 -3.4549 0
M  V30 24 H -0.1969 0.9094 3.3953 0
M  V30 25 H -1.0663 2.1497 -4.1722 0
M  V30 26 H -1.7145 4.3901 -0.3384 0
M  V30 27 H -1.6296 3.866 -2.4934 0
M  V30 END ATOM
M  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 8 11
M  V30 11 2 8 12
M  V30 12 2 10 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 17 19
M  V30 19 2 17 20
M  V30 20 1 9 12
M  V30 21 1 11 13
M  V30 22 1 18 20
M  V30 23 1 6 21
M  V30 24 1 9 22
M  V30 25 1 14 23
M  V30 26 1 16 24
M  V30 27 1 18 25
M  V30 28 1 19 26
M  V30 29 1 20 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5326637

>  <DATABASE_ID>
DB02170

>  <SMILES>
OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O

$$$$
DB01782
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6331 -2.4505 0.1632 0
M  V30 2 C -0.9575 -1.4306 0.107 0
M  V30 3 C -0.2162 -0.8924 1.3222 0
M  V30 4 C -0.8453 -0.6839 -1.1714 0
M  V30 5 C 0.57 0.294 1.2578 0
M  V30 6 C -0.3153 -1.588 2.5308 0
M  V30 7 C -0.053 0.4513 -1.1036 0
M  V30 8 C -1.4358 -0.9972 -2.3925 0
M  V30 9 C 0.644 0.9833 -0.0178 0
M  V30 10 C 1.2358 0.7573 2.3935 0
M  V30 11 C 0.3556 -1.1147 3.6614 0
M  V30 12 C 0.1702 1.2713 -2.1837 0
M  V30 13 C -1.2113 -0.1618 -3.5024 0
M  V30 14 N 1.2965 2.0995 -0.3606 0
M  V30 15 C 1.1261 0.0503 3.5929 0
M  V30 16 N 0.9909 2.2501 -1.6803 0
M  V30 17 C -0.402 0.995 -3.4272 0
M  V30 18 H -0.9121 -2.4955 2.5956 0
M  V30 19 H -2.0637 -1.8801 -2.4824 0
M  V30 20 H 1.8371 1.6628 2.3483 0
M  V30 21 H 0.2775 -1.657 4.6013 0
M  V30 22 H -1.6781 -0.416 -4.4536 0
M  V30 23 H 1.644 0.4091 4.4799 0
M  V30 24 H 1.3796 3.0464 -2.173 0
M  V30 25 H -0.2405 1.627 -4.2939 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 7 9
M  V30 18 1 11 15
M  V30 19 1 13 17
M  V30 20 1 14 16
M  V30 21 1 6 18
M  V30 22 1 8 19
M  V30 23 1 10 20
M  V30 24 1 11 21
M  V30 25 1 13 22
M  V30 26 1 15 23
M  V30 27 1 16 24
M  V30 28 1 17 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8515

>  <DATABASE_ID>
DB01782

>  <SMILES>
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

$$$$
DB02282
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 0.4862 0.5672 -3.9761 0
M  V30 2 C -0.7121 -0.3111 -2.9081 0
M  V30 3 C 1.0638 -0.8094 -4.9985 0
M  V30 4 C -0.096 -1.3941 -2.0093 0 CFG=1
M  V30 5 O 0.8988 -0.8027 -1.14 0
M  V30 6 C -1.1465 -2.0213 -1.0925 0 CFG=1
M  V30 7 C 0.4065 -0.8177 0.2143 0 CFG=2
M  V30 8 O -0.7501 -3.3521 -0.7332 0
M  V30 9 C -1.09 -1.138 0.1394 0 CFG=2
M  V30 10 N 0.6832 0.4612 0.8439 0
M  V30 11 O -1.6041 -1.8449 1.2699 0
M  V30 12 C 0.2944 0.8125 2.11 0
M  V30 13 C 1.385 1.5152 0.3224 0
M  V30 14 N -0.424 0.0798 2.9811 0
M  V30 15 C 0.7905 2.0926 2.2945 0
M  V30 16 N 1.4637 2.5217 1.1695 0
M  V30 17 C -0.6035 0.7614 4.1358 0
M  V30 18 C 0.5278 2.6986 3.5344 0
M  V30 19 N -0.1802 2.003 4.4541 0
M  V30 20 N 0.9558 3.9652 3.8576 0
M  V30 21 H -1.4945 -0.7377 -3.5445 0
M  V30 22 H -1.1769 0.4663 -2.2925 0
M  V30 23 H 1.6694 -0.4133 -5.8182 0
M  V30 24 H 0.2175 -1.3532 -5.4259 0
M  V30 25 H 1.6875 -1.4897 -4.4139 0
M  V30 26 H 0.4002 -2.1645 -2.6079 0
M  V30 27 H -2.1448 -2.0902 -1.5343 0
M  V30 28 H 0.9649 -1.5742 0.7789 0
M  V30 29 H -1.2102 -3.538 0.113 0
M  V30 30 H -1.6898 -0.2328 -0.0136 0
M  V30 31 H -1.3959 -1.2976 2.0598 0
M  V30 32 H 1.8161 1.498 -0.6723 0
M  V30 33 H -1.1643 0.2453 4.9108 0
M  V30 34 H 1.4914 4.4898 3.1806 0
M  V30 35 H 0.7353 4.3293 4.7701 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 12 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 2 17 19
M  V30 19 1 18 20
M  V30 20 1 7 9
M  V30 21 1 15 16
M  V30 22 1 18 19
M  V30 23 1 2 21
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 11 31
M  V30 34 1 13 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439176

>  <DATABASE_ID>
DB02282

>  <SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

$$$$
DB02281
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6802 0.0799 1.1199 0
M  V30 2 C 0.3626 -0.3339 1.5499 0 CFG=1
M  V30 3 C 2.2897 -1.0351 0.429 0 CFG=1
M  V30 4 C -0.5678 0.6335 0.9205 0
M  V30 5 C 0.1896 -1.8038 1.16 0 CFG=1
M  V30 6 C 1.1568 -1.9589 -0.0018 0 CFG=2
M  V30 7 C 3.098 -0.4983 -0.7482 0
M  V30 8 N -0.6361 1.9304 1.3603 0
M  V30 9 C -1.471 0.5884 -0.106 0
M  V30 10 O 0.6199 -2.6516 2.2434 0
M  V30 11 O 1.5574 -3.3208 -0.1421 0
M  V30 12 O 4.1544 0.3334 -0.272 0
M  V30 13 N -1.5342 2.7028 0.7171 0
M  V30 14 N -1.7593 -0.4744 -0.8855 0
M  V30 15 C -2.0692 1.8886 -0.2176 0
M  V30 16 C -2.7164 -0.1346 -1.7937 0
M  V30 17 C -3.0552 2.1228 -1.2096 0
M  V30 18 N -3.3587 1.0562 -1.998 0
M  V30 19 N -3.696 3.3223 -1.411 0
M  V30 20 H 0.3271 -0.2206 2.6403 0
M  V30 21 H 2.9649 -1.5276 1.1398 0
M  V30 22 H -0.8335 -2.1067 0.9254 0
M  V30 23 H 0.6961 -1.6201 -0.9356 0
M  V30 24 H 3.541 -1.3113 -1.3302 0
M  V30 25 H 2.4754 0.1133 -1.4094 0
M  V30 26 H -0.0843 2.3556 2.0994 0
M  V30 27 H 0.9091 -3.4808 1.8081 0
M  V30 28 H 2.1351 -3.3819 -0.9239 0
M  V30 29 H 3.7458 0.9366 0.3786 0
M  V30 30 H -3.0201 -0.9351 -2.4652 0
M  V30 31 H -4.3848 3.3854 -2.1428 0
M  V30 32 H -3.4625 4.1059 -0.818 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 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 9 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 2 13 15
M  V30 21 2 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 8 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 16 30
M  V30 33 1 19 31
M  V30 34 1 19 32
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
>  <Molecule Name>
447199

>  <DATABASE_ID>
DB02281

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=C3N=CN=C(N)C3=NN2)[C@]([H])(O)[C@]1([H])O

$$$$
DB02414
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 0.6399 -2.1611 -0.8 0
M  V30 2 C 0.1076 -1.3326 -0.0689 0
M  V30 3 N 0.6217 -0.9742 1.1604 0
M  V30 4 C -1.2665 -0.6738 -0.3533 0 CFG=1
M  V30 5 C -0.1734 -0.2881 2.173 0 CFG=2
M  V30 6 C 1.9624 -1.2494 1.6131 0
M  V30 7 N -1.3241 0.6693 0.2467 0
M  V30 8 C -1.6249 -0.6757 -1.8481 0
M  V30 9 C -0.8754 0.9133 1.5293 0
M  V30 10 C 0.817 0.0328 3.2903 0
M  V30 11 C 2.1939 -0.1562 2.6451 0
M  V30 12 C -0.8524 0.3069 -2.6677 0
M  V30 13 O -1.1626 1.9527 2.1111 0
M  V30 14 N -1.419 1.4025 -3.2735 0
M  V30 15 C 0.4782 0.365 -3.0276 0
M  V30 16 C -0.4285 2.0709 -3.9336 0
M  V30 17 N 0.7287 1.4684 -3.8008 0
M  V30 18 H -2.0075 -1.2838 0.1805 0
M  V30 19 H -0.9552 -0.9708 2.5277 0
M  V30 20 H 2.6762 -1.2279 0.7852 0
M  V30 21 H 1.9681 -2.244 2.0715 0
M  V30 22 H -1.8318 1.4227 -0.1966 0
M  V30 23 H -2.6949 -0.4483 -1.9458 0
M  V30 24 H -1.4845 -1.6782 -2.2704 0
M  V30 25 H 0.7 -0.6955 4.1021 0
M  V30 26 H 0.6994 1.0321 3.7188 0
M  V30 27 H 2.4904 0.7733 2.1441 0
M  V30 28 H 2.9699 -0.4169 3.3699 0
M  V30 29 H -2.393 1.6715 -3.2527 0
M  V30 30 H 1.2697 -0.3289 -2.7701 0
M  V30 31 H -0.6095 2.9798 -4.4917 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 9
M  V30 18 1 10 11
M  V30 19 2 16 17
M  V30 20 1 4 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 8 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
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
>  <Molecule Name>
449094

>  <DATABASE_ID>
DB02414

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O

$$$$
DB02191
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0804 -2.9008 1.6107 0
M  V30 2 C -0.0442 -1.9564 0.8328 0
M  V30 3 C 0.5424 -0.6535 1.0771 0
M  V30 4 C -0.938 -2.0402 -0.4119 0
M  V30 5 C 1.2756 -0.1264 2.1731 0
M  V30 6 C 0.4277 0.3381 0.1257 0
M  V30 7 N -0.4693 -1.1953 -1.55 0
M  V30 8 C 1.591 1.1968 1.85 0
M  V30 9 C 1.7049 -0.6391 3.4132 0
M  V30 10 N 1.0723 1.4503 0.5977 0
M  V30 11 C -0.222 0.2255 -1.2125 0 CFG=1
M  V30 12 C -1.3894 -1.371 -2.6899 0
M  V30 13 C 2.3156 2.0308 2.7102 0
M  V30 14 C 2.4291 0.1825 4.284 0
M  V30 15 C -1.4898 1.0771 -1.3295 0
M  V30 16 C -1.5224 -0.13 -3.5708 0
M  V30 17 C 2.7282 1.4976 3.9353 0
M  V30 18 C -2.0316 1.0638 -2.7622 0
M  V30 19 H -1.9522 -1.758 -0.1023 0
M  V30 20 H -0.9472 -3.0892 -0.7313 0
M  V30 21 H 1.4763 -1.6654 3.6895 0
M  V30 22 H 1.1707 2.3289 0.1075 0
M  V30 23 H 0.5116 0.6042 -1.9389 0
M  V30 24 H -1.0338 -2.2118 -3.2963 0
M  V30 25 H -2.3986 -1.6349 -2.3452 0
M  V30 26 H 2.5543 3.0549 2.4427 0
M  V30 27 H 2.7611 -0.2136 5.2405 0
M  V30 28 H -1.3008 2.1145 -1.0265 0
M  V30 29 H -2.2617 0.7022 -0.6439 0
M  V30 30 H -2.206 -0.3285 -4.4042 0
M  V30 31 H -0.5501 0.1113 -4.0188 0
M  V30 32 H 3.2937 2.1192 4.6259 0
M  V30 33 H -3.1277 1.0532 -2.7274 0
M  V30 34 H -1.7486 1.9887 -3.2787 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 7 11
M  V30 19 1 8 10
M  V30 20 1 14 17
M  V30 21 1 16 18
M  V30 22 1 4 19
M  V30 23 1 4 20
M  V30 24 1 9 21
M  V30 25 1 10 22
M  V30 26 1 11 23
M  V30 27 1 12 24
M  V30 28 1 12 25
M  V30 29 1 13 26
M  V30 30 1 14 27
M  V30 31 1 15 28
M  V30 32 1 15 29
M  V30 33 1 16 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11987779

>  <DATABASE_ID>
DB02191

>  <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2

$$$$
DB01889
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3219 -3.5246 -2.2418 0
M  V30 2 C -2.6403 -2.2084 -2.6939 0 CFG=1
M  V30 3 C -3.0746 -1.3731 -1.4886 0
M  V30 4 C -1.4311 -1.6109 -3.4103 0
M  V30 5 C -1.8971 -1.0919 -0.5393 0 CFG=1
M  V30 6 C -0.2757 -1.2863 -2.4547 0
M  V30 7 C -0.6945 -0.3936 -1.2527 0 CFG=2
M  V30 8 C -2.357 -0.3348 0.713 0
M  V30 9 C 0.4742 -0.2903 -0.2042 0 CFG=2
M  V30 10 C -1.0732 1.0092 -1.793 0
M  V30 11 C -1.2142 -0.1866 1.716 0
M  V30 12 C 0.0252 0.4664 1.092 0 CFG=1
M  V30 13 C 1.8149 0.2498 -0.7781 0
M  V30 14 C 1.2102 0.4804 2.0584 0 CFG=1
M  V30 15 C 2.9255 0.4263 0.2795 0
M  V30 16 C 2.423 1.2398 1.4762 0 CFG=2
M  V30 17 C 1.063 1.0203 3.4787 0
M  V30 18 C 3.2818 1.2772 2.716 0
M  V30 19 C 2.1556 2.7045 1.0628 0
M  V30 20 C 2.5188 1.206 3.8205 0
M  V30 21 H -2.0784 -4.0518 -3.0215 0
M  V30 22 H -3.4791 -2.3021 -3.3924 0
M  V30 23 H -3.8496 -1.9198 -0.9362 0
M  V30 24 H -3.5291 -0.4356 -1.8271 0
M  V30 25 H -1.7343 -0.7044 -3.9458 0
M  V30 26 H -1.0627 -2.3149 -4.1663 0
M  V30 27 H -1.543 -2.0736 -0.1883 0
M  V30 28 H 0.1452 -2.2288 -2.0808 0
M  V30 29 H 0.518 -0.8017 -3.0353 0
M  V30 30 H -3.178 -0.879 1.1957 0
M  V30 31 H -2.7538 0.6517 0.4482 0
M  V30 32 H 0.6979 -1.3237 0.1067 0
M  V30 33 H -1.9401 0.9797 -2.4587 0
M  V30 34 H -1.3196 1.7169 -0.9979 0
M  V30 35 H -0.2538 1.4451 -2.3737 0
M  V30 36 H -1.5643 0.4082 2.5677 0
M  V30 37 H -0.9535 -1.1772 2.1103 0
M  V30 38 H -0.2428 1.4991 0.8475 0
M  V30 39 H 1.6536 1.2063 -1.284 0
M  V30 40 H 2.1929 -0.4387 -1.5422 0
M  V30 41 H 1.4972 -0.58 2.1892 0
M  V30 42 H 3.2659 -0.5647 0.6071 0
M  V30 43 H 3.7949 0.9116 -0.1807 0
M  V30 44 H 0.5176 1.9671 3.5315 0
M  V30 45 H 0.5891 0.2872 4.1378 0
M  V30 46 H 4.3517 1.434 2.7113 0
M  V30 47 H 1.7496 3.3022 1.8872 0
M  V30 48 H 1.448 2.792 0.2341 0
M  V30 49 H 3.0868 3.1877 0.7423 0
M  V30 50 H 2.8899 1.2784 4.8334 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 11 12
M  V30 22 1 15 16
M  V30 23 2 18 20
M  V30 24 1 1 21
M  V30 25 1 2 22
M  V30 26 1 3 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 6 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 10 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 17 44
M  V30 48 1 17 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 5 7 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
101989

>  <DATABASE_ID>
DB01889

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

$$$$
DB02224
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 O 0.9637 3.2958 -1.1244 0
M  V30 2 C 0.8647 2.1067 -0.8286 0
M  V30 3 C 2.0305 1.2035 -0.6644 0
M  V30 4 C -0.5079 1.4845 -0.6397 0 CFG=2
M  V30 5 C 1.7929 -0.0924 -0.1927 0
M  V30 6 C 3.3422 1.5836 -0.9813 0
M  V30 7 O -1.4252 2.5288 -0.2955 0
M  V30 8 C -0.4108 0.432 0.4647 0 CFG=2
M  V30 9 O 0.558 -0.5795 0.1388 0
M  V30 10 C 2.8432 -1.0052 -0.0617 0
M  V30 11 O 3.6151 2.8345 -1.4546 0
M  V30 12 C 4.3955 0.6783 -0.834 0
M  V30 13 C -1.7429 -0.2744 0.6886 0
M  V30 14 C 4.1362 -0.6086 -0.3781 0
M  V30 15 C -2.144 -1.3607 -0.1119 0
M  V30 16 C -2.6098 0.1807 1.7012 0
M  V30 17 O 5.1925 -1.4609 -0.2562 0
M  V30 18 C -3.3715 -1.9738 0.12 0
M  V30 19 C -3.8405 -0.4411 1.925 0
M  V30 20 O -3.8008 -3.0368 -0.6268 0
M  V30 21 C -4.2092 -1.5159 1.1327 0
M  V30 22 O -5.4115 -2.1254 1.3514 0
M  V30 23 H -0.8157 1.0529 -1.5993 0
M  V30 24 H -1.1225 3.3217 -0.7863 0
M  V30 25 H -0.107 0.8919 1.4167 0
M  V30 26 H 2.6348 -2.0098 0.2948 0
M  V30 27 H 4.5708 2.9454 -1.5859 0
M  V30 28 H 5.4173 0.9552 -1.0768 0
M  V30 29 H -1.4923 -1.7187 -0.9032 0
M  V30 30 H -2.335 1.0358 2.3166 0
M  V30 31 H 4.8777 -2.3144 0.0872 0
M  V30 32 H -4.5058 -0.0849 2.7056 0
M  V30 33 H -3.1171 -3.236 -1.2888 0
M  V30 34 H -5.4511 -2.833 0.6779 0
M  V30 END ATOM
M  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 1 6 11
M  V30 11 2 6 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 8 9
M  V30 23 1 12 14
M  V30 24 1 19 21
M  V30 25 1 4 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 22 34
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
>  <Molecule Name>
439533

>  <DATABASE_ID>
DB02224

>  <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1

$$$$
DB01933
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.33 0.3245 -4.3062 0
M  V30 2 C 3.0838 -0.4539 -3.4079 0
M  V30 3 N 3.5124 -1.758 -3.3535 0
M  V30 4 C 2.2826 -0.2087 -2.2006 0
M  V30 5 C 3.0979 -2.4468 -2.1806 0 CFG=1
M  V30 6 C 1.6116 0.9636 -1.8279 0
M  V30 7 C 2.2723 -1.4239 -1.4522 0
M  V30 8 O 2.3613 -3.5629 -2.6117 0
M  V30 9 C 0.9326 0.8824 -0.6247 0
M  V30 10 C 1.3829 2.2836 -2.3237 0
M  V30 11 C 1.5666 -1.5473 -0.2425 0
M  V30 12 N 0.3304 2.0657 -0.3523 0
M  V30 13 C 0.9047 -0.4248 0.2131 0
M  V30 14 C 0.5744 2.952 -1.3885 0
M  V30 15 C 1.7775 2.9859 -3.4828 0
M  V30 16 C 1.298 -2.5802 0.6913 0
M  V30 17 C -0.4165 2.3698 0.8577 0 CFG=2
M  V30 18 N 0.2712 -0.6878 1.4038 0
M  V30 19 C 0.1585 4.2822 -1.5801 0
M  V30 20 C 1.3661 4.3083 -3.6792 0
M  V30 21 C 0.4418 -2.0522 1.6747 0
M  V30 22 C 1.6774 -3.9399 0.7589 0
M  V30 23 O 0.1041 1.6438 1.9677 0
M  V30 24 C -1.9305 2.3165 0.7077 0
M  V30 25 C -0.4169 0.3186 2.2479 0 CFG=1
M  V30 26 C 0.567 4.9458 -2.7391 0
M  V30 27 C -0.0686 -2.8924 2.6845 0
M  V30 28 C 1.1905 -4.754 1.7816 0
M  V30 29 C -2.5359 0.919 0.857 0 CFG=2
M  V30 30 C -1.9807 0.2963 2.1713 0 CFG=1
M  V30 31 C 0.0171 0.1603 3.7274 0
M  V30 32 C 0.3191 -4.2355 2.726 0
M  V30 33 N -2.4376 0.0325 -0.3073 0
M  V30 34 O -2.5024 -1.0034 2.4805 0
M  V30 35 C -3.0 0.5659 -1.5367 0
M  V30 36 C -3.9155 -1.0715 2.5958 0
M  V30 37 H 4.068 -2.1726 -4.0857 0
M  V30 38 H 3.9781 -2.7574 -1.6104 0
M  V30 39 H 1.434 -3.2801 -2.6757 0
M  V30 40 H 2.4027 2.5098 -4.2329 0
M  V30 41 H -0.1539 3.4117 1.0806 0
M  V30 42 H -0.463 4.7979 -0.8552 0
M  V30 43 H 1.6792 4.8365 -4.5765 0
M  V30 44 H 2.3358 -4.3676 0.0078 0
M  V30 45 H -2.3535 2.9259 1.52 0
M  V30 46 H -2.2598 2.8061 -0.215 0
M  V30 47 H 0.2586 5.9752 -2.9068 0
M  V30 48 H -0.7799 -2.5409 3.4225 0
M  V30 49 H 1.4802 -5.8006 1.8238 0
M  V30 50 H -3.6132 1.0681 1.0106 0
M  V30 51 H -2.3301 0.9613 2.9767 0
M  V30 52 H -0.4598 -0.6753 4.2404 0
M  V30 53 H -0.2369 1.0622 4.2998 0
M  V30 54 H 1.1047 0.0443 3.8099 0
M  V30 55 H -0.0776 -4.8812 3.5062 0
M  V30 56 H -1.4928 -0.306 -0.4783 0
M  V30 57 H -3.0407 -0.229 -2.2879 0
M  V30 58 H -4.0228 0.9258 -1.387 0
M  V30 59 H -2.389 1.3736 -1.9493 0
M  V30 60 H -4.3915 -0.9995 1.6146 0
M  V30 61 H -4.1739 -2.0444 3.0231 0
M  V30 62 H -4.2925 -0.2898 3.2622 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 1 10 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 2 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 2 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 5 7
M  V30 37 1 11 13
M  V30 38 1 12 14
M  V30 39 1 18 21
M  V30 40 1 20 26
M  V30 41 1 23 25
M  V30 42 1 28 32
M  V30 43 1 29 30
M  V30 44 1 3 37
M  V30 45 1 5 38
M  V30 46 1 8 39
M  V30 47 1 15 40
M  V30 48 1 17 41
M  V30 49 1 19 42
M  V30 50 1 20 43
M  V30 51 1 22 44
M  V30 52 1 24 45
M  V30 53 1 24 46
M  V30 54 1 26 47
M  V30 55 1 27 48
M  V30 56 1 28 49
M  V30 57 1 29 50
M  V30 58 1 30 51
M  V30 59 1 31 52
M  V30 60 1 31 53
M  V30 61 1 31 54
M  V30 62 1 32 55
M  V30 63 1 33 56
M  V30 64 1 35 57
M  V30 65 1 35 58
M  V30 66 1 35 59
M  V30 67 1 36 60
M  V30 68 1 36 61
M  V30 69 1 36 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 17 25 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
72271

>  <DATABASE_ID>
DB01933

>  <SMILES>
[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4[C@@H](O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13

$$$$
DB02014
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 F -5.5552 -2.5734 0.6428 0
M  V30 2 C -4.3944 -1.9482 0.3968 0
M  V30 3 C -4.1582 -0.6498 0.8671 0
M  V30 4 C -3.4384 -2.6389 -0.3451 0
M  V30 5 C -5.1418 0.0907 1.6516 0
M  V30 6 C -2.9189 -0.0586 0.5567 0
M  V30 7 C -2.2169 -2.0365 -0.6408 0
M  V30 8 O -6.237 -0.596 2.0836 0
M  V30 9 C -5.2439 1.3869 2.1019 0
M  V30 10 C -1.9505 -0.7342 -0.205 0
M  V30 11 N -7.0633 0.2366 2.8136 0
M  V30 12 C -6.4652 1.4374 2.8255 0
M  V30 13 C -0.6666 -0.0719 -0.4681 0
M  V30 14 C -7.0549 2.5789 3.5097 0
M  V30 15 C 0.0148 -0.1818 -1.6199 0
M  V30 16 O -8.1099 2.6025 4.129 0
M  V30 17 O -6.3183 3.7163 3.4235 0
M  V30 18 C 1.3263 0.4951 -1.8801 0
M  V30 19 O 2.3046 -0.5341 -2.0689 0
M  V30 20 C 3.5609 0.003 -2.1884 0
M  V30 21 C 4.476 -0.0364 -1.125 0
M  V30 22 C 3.947 0.4852 -3.4446 0
M  V30 23 C 5.7784 0.4408 -1.3438 0
M  V30 24 C 4.0362 -0.5237 0.2052 0
M  V30 25 C 5.2379 0.9721 -3.6391 0
M  V30 26 O 6.7592 0.4493 -0.3875 0
M  V30 27 C 6.1519 0.9525 -2.5875 0
M  V30 28 O 2.9362 -0.3332 0.6954 0
M  V30 29 O 5.0603 -1.1989 0.7971 0
M  V30 30 C 4.7175 -1.7592 2.068 0
M  V30 31 H -3.6531 -3.6479 -0.6836 0
M  V30 32 H -2.6954 0.9467 0.9081 0
M  V30 33 H -1.4735 -2.5981 -1.202 0
M  V30 34 H -4.5496 2.1976 1.9405 0
M  V30 35 H -0.268 0.5371 0.3414 0
M  V30 36 H -0.3698 -0.783 -2.439 0
M  V30 37 H -6.8614 4.3563 3.9303 0
M  V30 38 H 1.2323 1.0989 -2.7909 0
M  V30 39 H 1.6056 1.1556 -1.0499 0
M  V30 40 H 3.2458 0.4699 -4.2752 0
M  V30 41 H 5.5373 1.3532 -4.6123 0
M  V30 42 H 6.4896 -0.1541 0.3322 0
M  V30 43 H 7.1627 1.324 -2.7383 0
M  V30 44 H 5.5878 -2.3055 2.4415 0
M  V30 45 H 4.4738 -0.9655 2.7811 0
M  V30 46 H 3.8844 -2.4617 1.9666 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 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 29 30
M  V30 30 1 7 10
M  V30 31 2 11 12
M  V30 32 1 25 27
M  V30 33 1 4 31
M  V30 34 1 6 32
M  V30 35 1 7 33
M  V30 36 1 9 34
M  V30 37 1 13 35
M  V30 38 1 15 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 22 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 45 1 27 43
M  V30 46 1 30 44
M  V30 47 1 30 45
M  V30 48 1 30 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447994

>  <DATABASE_ID>
DB02014

>  <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

$$$$
DB02342
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.8086 -2.2418 -0.4 0
M  V30 2 C -3.4429 -2.2462 -0.2723 0
M  V30 3 C -5.4108 -1.0108 -0.7823 0
M  V30 4 C -2.8944 -3.4645 0.1257 0
M  V30 5 C -2.5862 -1.168 -0.5059 0
M  V30 6 O -3.704 -4.5415 0.3655 0
M  V30 7 C -1.5264 -3.6228 0.2843 0
M  V30 8 C -1.1899 -1.288 -0.3298 0
M  V30 9 C -0.6609 -2.5443 0.0441 0
M  V30 10 C -0.2542 -0.1159 -0.6285 0 CFG=2
M  V30 11 C 0.8166 -2.7734 0.2523 0
M  V30 12 C 1.1241 -0.2993 0.0772 0 CFG=1
M  V30 13 C -0.8476 1.2908 -0.3443 0
M  V30 14 C 1.7012 -1.6631 -0.3055 0
M  V30 15 C 2.0388 0.8577 -0.324 0 CFG=1
M  V30 16 C 0.1409 2.4435 -0.6055 0
M  V30 17 C 1.4763 2.2248 0.1156 0 CFG=2
M  V30 18 C 3.4781 0.8852 0.1839 0
M  V30 19 C 2.6277 3.1307 -0.3655 0 CFG=2
M  V30 20 C 1.2625 2.3762 1.643 0
M  V30 21 C 3.9029 2.357 0.0248 0
M  V30 22 O 2.601 4.4363 0.1771 0
M  V30 23 H -5.2156 -0.2281 -0.0416 0
M  V30 24 H -6.493 -1.1674 -0.823 0
M  V30 25 H -5.0814 -0.7042 -1.7805 0
M  V30 26 H -2.9961 -0.2221 -0.8377 0
M  V30 27 H -4.6084 -4.2156 0.1915 0
M  V30 28 H -1.1369 -4.5893 0.5935 0
M  V30 29 H -0.0801 -0.1627 -1.7147 0
M  V30 30 H 0.9936 -2.8624 1.3319 0
M  V30 31 H 1.1138 -3.7229 -0.2088 0
M  V30 32 H 0.9838 -0.295 1.1658 0
M  V30 33 H -1.2124 1.3374 0.6887 0
M  V30 34 H -1.7199 1.4703 -0.9833 0
M  V30 35 H 1.7675 -1.7508 -1.3976 0
M  V30 36 H 2.7163 -1.7899 0.0866 0
M  V30 37 H 2.1061 0.8432 -1.4249 0
M  V30 38 H 0.308 2.5156 -1.6881 0
M  V30 39 H -0.3128 3.3943 -0.3011 0
M  V30 40 H 3.539 0.5813 1.2348 0
M  V30 41 H 4.1293 0.2199 -0.3919 0
M  V30 42 H 2.5963 3.2351 -1.4573 0
M  V30 43 H 0.8613 3.3687 1.8792 0
M  V30 44 H 0.554 1.648 2.0463 0
M  V30 45 H 2.1924 2.2616 2.2087 0
M  V30 46 H 4.6598 2.4617 -0.7605 0
M  V30 47 H 4.3529 2.7332 0.9503 0
M  V30 48 H 2.8403 4.3871 1.1177 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 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 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 8 9
M  V30 23 1 12 14
M  V30 24 1 16 17
M  V30 25 1 19 21
M  V30 26 1 3 23
M  V30 27 1 3 24
M  V30 28 1 3 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 13 34
M  V30 38 1 14 35
M  V30 39 1 14 36
M  V30 40 1 15 37
M  V30 41 1 16 38
M  V30 42 1 16 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 20 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 21 46
M  V30 50 1 21 47
M  V30 51 1 22 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 12 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
66414

>  <DATABASE_ID>
DB02342

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

$$$$
DB02329
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 91 95 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1604 2.7303 1.1235 0
M  V30 2 C -0.2129 1.9501 0.176 0
M  V30 3 C -0.7993 2.4574 -1.0916 0
M  V30 4 C 0.2321 0.4803 0.2413 0 CFG=1
M  V30 5 C -0.9304 1.7087 -2.2042 0
M  V30 6 C 0.7539 0.0377 -1.1783 0 CFG=2
M  V30 7 C 1.128 0.0897 1.4972 0 CFG=2
M  V30 8 C -0.4576 0.2417 -2.2518 0 CFG=2
M  V30 9 C -1.5957 2.3492 -3.4278 0 CFG=1
M  V30 10 C 1.2305 -1.4394 -1.1339 0
M  V30 11 C 1.9978 0.8869 -1.6013 0
M  V30 12 C 1.4553 -1.4496 1.3833 0 CFG=1
M  V30 13 C 0.2909 0.2816 2.8029 0
M  V30 14 C 2.3889 0.9834 1.5952 0
M  V30 15 C -0.0125 -0.1972 -3.6814 0
M  V30 16 C -1.7017 -0.6295 -1.8907 0
M  V30 17 C -0.9496 1.9213 -4.772 0 CFG=1
M  V30 18 C -3.126 2.1254 -3.3822 0
M  V30 19 C 2.1453 -1.777 0.0454 0
M  V30 20 C 2.1223 -2.1128 2.6466 0
M  V30 21 C 0.9233 -0.3223 4.0553 0
M  V30 22 C -0.8484 0.3806 -4.8283 0
M  V30 23 C -1.7715 2.4463 -5.9777 0
M  V30 24 C 0.4628 2.5466 -4.9046 0
M  V30 25 C -3.8798 2.7502 -4.5724 0 CFG=2
M  V30 26 C 1.2325 -1.8082 3.8917 0 CFG=2
M  V30 27 C 3.5864 -1.686 2.8771 0
M  V30 28 C 2.1495 -3.6586 2.48 0
M  V30 29 C -3.2771 2.2057 -5.8805 0
M  V30 30 C -3.8345 4.2773 -4.5581 0
M  V30 31 C -5.3669 2.3628 -4.5002 0
M  V30 32 O 1.8978 -2.2765 5.0848 0
M  V30 33 O -3.8184 5.0119 -5.5327 0
M  V30 34 O -3.8733 4.8121 -3.323 0
M  V30 35 C 1.1008 -2.6645 6.1188 0
M  V30 36 O -0.1213 -2.6557 6.1141 0
M  V30 37 C 1.9609 -3.112 7.2709 0
M  V30 38 C 1.1111 -3.524 8.466 0
M  V30 39 C 1.9747 -3.9689 9.609 0
M  V30 40 O 3.1914 -4.0374 9.6315 0
M  V30 41 O 1.2469 -4.3151 10.6877 0
M  V30 42 H -1.1376 3.4885 -1.0465 0
M  V30 43 H -0.7041 -0.0662 0.417 0
M  V30 44 H -1.4461 3.4369 -3.35 0
M  V30 45 H 0.3812 -2.1238 -1.0698 0
M  V30 46 H 1.7513 -1.699 -2.064 0
M  V30 47 H 2.4183 0.5567 -2.5547 0
M  V30 48 H 1.78 1.9535 -1.6958 0
M  V30 49 H 2.8254 0.7981 -0.9003 0
M  V30 50 H 0.4705 -1.9436 1.3183 0
M  V30 51 H -0.7005 -0.1719 2.6725 0
M  V30 52 H 0.117 1.343 3.0054 0
M  V30 53 H 2.67 1.2027 2.6286 0
M  V30 54 H 2.2445 1.9613 1.1272 0
M  V30 55 H 3.2673 0.5325 1.1303 0
M  V30 56 H -0.0408 -1.2926 -3.7547 0
M  V30 57 H 1.0265 0.0655 -3.8831 0
M  V30 58 H -2.2477 -0.2478 -1.0214 0
M  V30 59 H -1.4468 -1.6717 -1.6908 0
M  V30 60 H -2.4226 -0.6729 -2.7112 0
M  V30 61 H -3.522 2.5151 -2.4346 0
M  V30 62 H -3.3508 1.0553 -3.3705 0
M  V30 63 H 3.108 -1.2692 -0.0532 0
M  V30 64 H 2.3648 -2.8466 -0.0257 0
M  V30 65 H 1.8251 0.2241 4.3513 0
M  V30 66 H 0.2332 -0.1852 4.8978 0
M  V30 67 H -1.8437 -0.0759 -4.8185 0
M  V30 68 H -0.3912 0.0724 -5.7777 0
M  V30 69 H -1.4008 1.994 -6.9068 0
M  V30 70 H -1.6053 3.5259 -6.089 0
M  V30 71 H 0.9542 2.2108 -5.8248 0
M  V30 72 H 1.1189 2.2966 -4.0677 0
M  V30 73 H 0.4058 3.641 -4.9409 0
M  V30 74 H 0.2838 -2.3494 3.7655 0
M  V30 75 H 3.6785 -0.6558 3.2232 0
M  V30 76 H 4.185 -1.7944 1.9672 0
M  V30 77 H 4.064 -2.3091 3.6431 0
M  V30 78 H 2.8635 -3.9759 1.7136 0
M  V30 79 H 1.1618 -4.0454 2.2053 0
M  V30 80 H 2.4496 -4.1575 3.4088 0
M  V30 81 H -3.4757 1.1297 -5.9635 0
M  V30 82 H -3.7625 2.6695 -6.749 0
M  V30 83 H -5.8272 2.7262 -3.574 0
M  V30 84 H -5.4992 1.2758 -4.5355 0
M  V30 85 H -5.9303 2.7967 -5.3347 0
M  V30 86 H -3.882 5.7798 -3.4827 0
M  V30 87 H 2.6238 -2.2848 7.5502 0
M  V30 88 H 2.5746 -3.9561 6.9359 0
M  V30 89 H 0.4989 -2.6792 8.8017 0
M  V30 90 H 0.4477 -4.3517 8.1909 0
M  V30 91 H 1.9128 -4.5825 11.3555 0
M  V30 END ATOM
M  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 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 14 1 8 15
M  V30 15 1 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 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 6 8
M  V30 42 1 12 19
M  V30 43 1 17 22
M  V30 44 1 21 26
M  V30 45 1 25 29
M  V30 46 1 3 42
M  V30 47 1 4 43
M  V30 48 1 9 44
M  V30 49 1 10 45
M  V30 50 1 10 46
M  V30 51 1 11 47
M  V30 52 1 11 48
M  V30 53 1 11 49
M  V30 54 1 12 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 14 55
M  V30 60 1 15 56
M  V30 61 1 15 57
M  V30 62 1 16 58
M  V30 63 1 16 59
M  V30 64 1 16 60
M  V30 65 1 18 61
M  V30 66 1 18 62
M  V30 67 1 19 63
M  V30 68 1 19 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 23 70
M  V30 75 1 24 71
M  V30 76 1 24 72
M  V30 77 1 24 73
M  V30 78 1 26 74
M  V30 79 1 27 75
M  V30 80 1 27 76
M  V30 81 1 27 77
M  V30 82 1 28 78
M  V30 83 1 28 79
M  V30 84 1 28 80
M  V30 85 1 29 81
M  V30 86 1 29 82
M  V30 87 1 31 83
M  V30 88 1 31 84
M  V30 89 1 31 85
M  V30 90 1 34 86
M  V30 91 1 37 87
M  V30 92 1 37 88
M  V30 93 1 38 89
M  V30 94 1 38 90
M  V30 95 1 41 91
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 6 7 8 9 12 17 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
636403

>  <DATABASE_ID>
DB02329

>  <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@]4([H])C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C)OC(=O)CCC(O)=O

$$$$
DB02253
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7129 -7.0221 -7.1004 0
M  V30 2 C -1.8917 -6.1571 -5.9783 0 CFG=2
M  V30 3 C -1.0202 -6.6266 -4.8142 0
M  V30 4 C -3.3594 -6.1465 -5.5741 0
M  V30 5 C -1.409 -6.0583 -3.4668 0
M  V30 6 C -3.6337 -5.2064 -4.3727 0
M  V30 7 C -2.5718 -5.3906 -3.2664 0
M  V30 8 C -0.3755 -6.3328 -2.3992 0
M  V30 9 C -5.062 -5.5325 -3.877 0
M  V30 10 C -3.6145 -3.7394 -4.8577 0
M  V30 11 C -2.8919 -4.7851 -1.9762 0
M  V30 12 C -2.2384 -3.7193 -1.4823 0
M  V30 13 C -2.5046 -3.0408 -0.2107 0
M  V30 14 C -1.7391 -1.9768 0.1144 0
M  V30 15 C -3.6215 -3.5894 0.6427 0
M  V30 16 C -1.821 -1.159 1.3105 0
M  V30 17 C -1.0005 -0.1162 1.5306 0
M  V30 18 C -1.0086 0.7613 2.7017 0
M  V30 19 C -0.1613 1.7991 2.8757 0
M  V30 20 C -2.0331 0.4802 3.7786 0
M  V30 21 C 0.8939 2.2616 1.9942 0
M  V30 22 C 1.6729 3.3162 2.2889 0
M  V30 23 C 2.7282 3.7797 1.408 0
M  V30 24 C 3.5753 4.8173 1.5846 0
M  V30 25 C 3.5671 5.6918 2.7578 0
M  V30 26 C 4.6 5.1021 0.5094 0
M  V30 27 C 4.386 6.7351 2.981 0
M  V30 28 C 4.3011 7.5467 4.1797 0
M  V30 29 C 5.0645 8.61 4.508 0
M  V30 30 C 4.8742 9.3787 5.7994 0
M  V30 31 C 6.1817 9.1704 3.6655 0
M  V30 32 O 3.8213 8.8479 6.5904 0
M  V30 33 H -2.0272 -7.9076 -6.8489 0
M  V30 34 H -1.5777 -5.158 -6.2983 0
M  V30 35 H 0.021 -6.3654 -5.0428 0
M  V30 36 H -1.0441 -7.7227 -4.7511 0
M  V30 37 H -3.9769 -5.8674 -6.4383 0
M  V30 38 H -3.6644 -7.1742 -5.3283 0
M  V30 39 H -0.7207 -6.1131 -1.3857 0
M  V30 40 H -0.0996 -7.393 -2.4093 0
M  V30 41 H 0.5257 -5.741 -2.5885 0
M  V30 42 H -5.111 -6.5364 -3.4395 0
M  V30 43 H -5.409 -4.8193 -3.1209 0
M  V30 44 H -5.782 -5.4944 -4.7031 0
M  V30 45 H -2.613 -3.4255 -5.1712 0
M  V30 46 H -4.29 -3.5967 -5.709 0
M  V30 47 H -3.9398 -3.0499 -4.07 0
M  V30 48 H -3.7234 -5.2366 -1.4429 0
M  V30 49 H -1.4267 -3.3063 -2.0822 0
M  V30 50 H -0.9585 -1.6701 -0.5828 0
M  V30 51 H -3.7696 -3.0474 1.5788 0
M  V30 52 H -4.5737 -3.5451 0.1022 0
M  V30 53 H -3.4196 -4.6315 0.9144 0
M  V30 54 H -2.5784 -1.4138 2.0416 0
M  V30 55 H -0.2565 0.1025 0.7698 0
M  V30 56 H -0.2624 2.3836 3.7914 0
M  V30 57 H -1.8918 -0.5226 4.1959 0
M  V30 58 H -1.964 1.1858 4.6142 0
M  V30 59 H -3.0493 0.5602 3.3773 0
M  V30 60 H 1.0548 1.7308 1.0621 0
M  V30 61 H 1.5121 3.8476 3.2212 0
M  V30 62 H 2.8295 3.1976 0.4912 0
M  V30 63 H 2.8246 5.4723 3.5203 0
M  V30 64 H 5.616 5.022 0.911 0
M  V30 65 H 4.5318 4.3987 -0.3279 0
M  V30 66 H 4.458 6.1061 0.0946 0
M  V30 67 H 5.143 6.9955 2.252 0
M  V30 68 H 3.5231 7.2434 4.8818 0
M  V30 69 H 5.7942 9.342 6.3923 0
M  V30 70 H 4.6362 10.4244 5.5774 0
M  V30 71 H 7.1239 9.1363 4.223 0
M  V30 72 H 6.3434 8.6373 2.7271 0
M  V30 73 H 5.9709 10.2148 3.4115 0
M  V30 74 H 3.7706 9.3966 7.3904 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 6 9
M  V30 9 1 6 10
M  V30 10 1 7 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 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 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 6 7
M  V30 33 1 1 33
M  V30 34 1 2 34
M  V30 35 1 3 35
M  V30 36 1 3 36
M  V30 37 1 4 37
M  V30 38 1 4 38
M  V30 39 1 8 39
M  V30 40 1 8 40
M  V30 41 1 8 41
M  V30 42 1 9 42
M  V30 43 1 9 43
M  V30 44 1 9 44
M  V30 45 1 10 45
M  V30 46 1 10 46
M  V30 47 1 10 47
M  V30 48 1 11 48
M  V30 49 1 12 49
M  V30 50 1 14 50
M  V30 51 1 15 51
M  V30 52 1 15 52
M  V30 53 1 15 53
M  V30 54 1 16 54
M  V30 55 1 17 55
M  V30 56 1 19 56
M  V30 57 1 20 57
M  V30 58 1 20 58
M  V30 59 1 20 59
M  V30 60 1 21 60
M  V30 61 1 22 61
M  V30 62 1 23 62
M  V30 63 1 25 63
M  V30 64 1 26 64
M  V30 65 1 26 65
M  V30 66 1 26 66
M  V30 67 1 27 67
M  V30 68 1 28 68
M  V30 69 1 30 69
M  V30 70 1 30 70
M  V30 71 1 31 71
M  V30 72 1 31 72
M  V30 73 1 31 73
M  V30 74 1 32 74
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
>  <Molecule Name>
5287502

>  <DATABASE_ID>
DB02253

>  <SMILES>
OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

$$$$
DB01878
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4776 -1.4334 1.9912 0
M  V30 2 C 0.2515 -0.7398 1.0028 0
M  V30 3 C -1.0626 -0.8553 0.3212 0
M  V30 4 C 1.2987 0.1943 0.5176 0
M  V30 5 C -2.1958 -1.1214 1.0986 0
M  V30 6 C -1.1816 -0.7504 -1.0699 0
M  V30 7 C 2.6406 -0.1798 0.6531 0
M  V30 8 C 0.9758 1.445 -0.023 0
M  V30 9 C -3.4462 -1.2475 0.492 0
M  V30 10 C -2.4349 -0.8776 -1.6726 0
M  V30 11 C 3.6528 0.6768 0.2185 0
M  V30 12 C 1.9921 2.2991 -0.4563 0
M  V30 13 C -3.5653 -1.1212 -0.8918 0
M  V30 14 C 3.3276 1.913 -0.3395 0
M  V30 15 H -2.1047 -1.2318 2.1774 0
M  V30 16 H -0.3091 -0.5891 -1.6974 0
M  V30 17 H 2.898 -1.1387 1.0986 0
M  V30 18 H -0.057 1.7753 -0.0962 0
M  V30 19 H -4.3251 -1.4511 1.0987 0
M  V30 20 H -2.5295 -0.7972 -2.7527 0
M  V30 21 H 4.694 0.3821 0.3222 0
M  V30 22 H 1.7436 3.271 -0.8759 0
M  V30 23 H -4.5396 -1.2246 -1.3635 0
M  V30 24 H 4.1176 2.5816 -0.6731 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 10 13
M  V30 15 1 12 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3102

>  <DATABASE_ID>
DB01878

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

$$$$
DB02102
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 -0.2381 2.6224 -0.8735 0
M  V30 2 C 0.196 1.5253 -0.5307 0
M  V30 3 N 0.1841 1.0927 0.7854 0
M  V30 4 N 0.7419 0.6379 -1.4449 0
M  V30 5 C 0.0863 -0.3582 1.118 0 CFG=1
M  V30 6 C 0.248 2.1186 1.8297 0
M  V30 7 C 2.0959 0.0837 -1.1523 0 CFG=1
M  V30 8 C 0.14 0.602 -2.7834 0
M  V30 9 C 1.4715 -1.0526 1.0983 0 CFG=1
M  V30 10 C -0.6906 -0.659 2.4265 0
M  V30 11 C -1.0657 2.4674 2.4937 0
M  V30 12 C 2.048 -1.2209 -0.3198 0 CFG=1
M  V30 13 C 3.0211 -0.1321 -2.3814 0
M  V30 14 C -0.8046 -0.5691 -2.9272 0
M  V30 15 O 2.4125 -0.3484 1.9222 0
M  V30 16 C -0.9919 -2.1251 2.6552 0
M  V30 17 C -1.1317 2.5678 3.8962 0
M  V30 18 C -2.2199 2.7416 1.7502 0
M  V30 19 O 1.3776 -2.2682 -1.0271 0
M  V30 20 C 3.4742 1.0781 -3.1775 0
M  V30 21 C -2.013 -0.5939 -2.2078 0
M  V30 22 C -0.4795 -1.6592 -3.7416 0
M  V30 23 C -1.795 -2.8396 1.7543 0
M  V30 24 C -0.4818 -2.7876 3.7806 0
M  V30 25 C -2.3193 2.9106 4.5496 0
M  V30 26 C -3.4148 3.0631 2.3927 0
M  V30 27 C 4.17 0.8513 -4.3779 0
M  V30 28 C 3.2595 2.403 -2.7761 0
M  V30 29 C -2.8843 -1.6822 -2.2866 0
M  V30 30 C -1.3312 -2.7604 -3.8081 0
M  V30 31 C -2.0612 -4.1934 1.9626 0
M  V30 32 C -0.7515 -4.1416 3.9874 0
M  V30 33 N -2.3767 2.9482 5.9317 0
M  V30 34 C -3.4644 3.1333 3.7854 0
M  V30 35 C 4.6238 1.9158 -5.1589 0
M  V30 36 C 3.7119 3.4682 -3.5599 0
M  V30 37 N -4.0252 -1.7256 -1.5026 0
M  V30 38 C -2.5178 -2.7754 -3.0716 0
M  V30 39 C -1.5376 -4.8447 3.077 0
M  V30 40 C 4.3927 3.2256 -4.75 0
M  V30 41 H -0.5063 -0.8024 0.3106 0
M  V30 42 H 0.9765 1.7772 2.5736 0
M  V30 43 H 0.6589 3.0441 1.4062 0
M  V30 44 H 2.5941 0.8247 -0.5108 0
M  V30 45 H -0.4432 1.5141 -2.9608 0
M  V30 46 H 0.8973 0.5884 -3.5675 0
M  V30 47 H 1.3868 -2.064 1.5113 0
M  V30 48 H -0.1432 -0.2609 3.2889 0
M  V30 49 H -1.661 -0.1496 2.4068 0
M  V30 50 H 3.0809 -1.5694 -0.1902 0
M  V30 51 H 3.9454 -0.6111 -2.0292 0
M  V30 52 H 2.5496 -0.8455 -3.0687 0
M  V30 53 H 2.1758 -0.5338 2.8474 0
M  V30 54 H -0.2414 2.373 4.4891 0
M  V30 55 H -2.1997 2.7055 0.6637 0
M  V30 56 H 0.486 -1.9497 -1.2589 0
M  V30 57 H -2.2686 0.2511 -1.5706 0
M  V30 58 H 0.4479 -1.6696 -4.3097 0
M  V30 59 H -2.2256 -2.3502 0.8824 0
M  V30 60 H 0.1276 -2.2567 4.5078 0
M  V30 61 H -4.3081 3.2616 1.8067 0
M  V30 62 H 4.3634 -0.1659 -4.7129 0
M  V30 63 H 2.7298 2.6415 -1.8573 0
M  V30 64 H -1.0659 -3.6157 -4.4241 0
M  V30 65 H -2.6799 -4.7376 1.2537 0
M  V30 66 H -0.3502 -4.6484 4.8612 0
M  V30 67 H -1.5291 2.8905 6.4782 0
M  V30 68 H -3.2156 3.2763 6.3907 0
M  V30 69 H -4.407 3.3756 4.2681 0
M  V30 70 H 5.1578 1.7214 -6.085 0
M  V30 71 H 3.5281 4.4903 -3.2375 0
M  V30 72 H -4.3457 -0.8805 -1.0471 0
M  V30 73 H -4.7105 -2.4518 -1.6637 0
M  V30 74 H -3.1576 -3.6524 -3.121 0
M  V30 75 H -1.7467 -5.8988 3.2383 0
M  V30 76 H 4.7427 4.0568 -5.3559 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 9 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 14 21
M  V30 21 1 14 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 2 18 26
M  V30 26 2 20 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 2 22 30
M  V30 30 1 23 31
M  V30 31 2 24 32
M  V30 32 1 25 33
M  V30 33 2 25 34
M  V30 34 1 27 35
M  V30 35 2 28 36
M  V30 36 1 29 37
M  V30 37 2 29 38
M  V30 38 2 31 39
M  V30 39 2 35 40
M  V30 40 1 9 12
M  V30 41 1 26 34
M  V30 42 1 30 38
M  V30 43 1 32 39
M  V30 44 1 36 40
M  V30 45 1 5 41
M  V30 46 1 6 42
M  V30 47 1 6 43
M  V30 48 1 7 44
M  V30 49 1 8 45
M  V30 50 1 8 46
M  V30 51 1 9 47
M  V30 52 1 10 48
M  V30 53 1 10 49
M  V30 54 1 12 50
M  V30 55 1 13 51
M  V30 56 1 13 52
M  V30 57 1 15 53
M  V30 58 1 17 54
M  V30 59 1 18 55
M  V30 60 1 19 56
M  V30 61 1 21 57
M  V30 62 1 22 58
M  V30 63 1 23 59
M  V30 64 1 24 60
M  V30 65 1 26 61
M  V30 66 1 27 62
M  V30 67 1 28 63
M  V30 68 1 30 64
M  V30 69 1 31 65
M  V30 70 1 32 66
M  V30 71 1 33 67
M  V30 72 1 33 68
M  V30 73 1 34 69
M  V30 74 1 35 70
M  V30 75 1 36 71
M  V30 76 1 37 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=(4 5 7 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
154044

>  <DATABASE_ID>
DB02102

>  <SMILES>
NC1=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(N)=CC=C3)C2=O)=CC=C1

$$$$
DB01936
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 -1.0216 0.7071 -0.6285 0
M  V30 2 C 0.1164 1.5787 -0.5505 0 CFG=2
M  V30 3 C -0.6144 -0.5935 -0.1458 0 CFG=1
M  V30 4 O 0.2118 2.3457 -1.7361 0
M  V30 5 C 1.3378 0.6902 -0.2947 0 CFG=2
M  V30 6 C 0.7227 -0.4031 0.5579 0 CFG=2
M  V30 7 C -1.7026 -1.1367 0.7746 0
M  V30 8 O 2.3997 1.3515 0.3828 0
M  V30 9 O 1.5483 -1.5606 0.5575 0
M  V30 10 O -2.9111 -1.3129 0.0387 0
M  V30 11 H -0.0455 2.2753 0.2796 0
M  V30 12 H -0.5172 -1.2466 -1.022 0
M  V30 13 H 0.6846 1.814 -2.3943 0
M  V30 14 H 1.7462 0.2878 -1.2296 0
M  V30 15 H 0.6093 -0.061 1.594 0
M  V30 16 H -1.418 -2.1036 1.1995 0
M  V30 17 H -1.9164 -0.4391 1.5912 0
M  V30 18 H 3.0555 0.6608 0.5953 0
M  V30 19 H 1.1257 -2.237 1.1169 0
M  V30 20 H -3.0511 -0.4784 -0.4519 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 5 6
M  V30 11 1 2 11
M  V30 12 1 3 12
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 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 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9996708

>  <DATABASE_ID>
DB01936

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

$$$$
DB01882
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.515 -1.9139 -2.872 0
M  V30 2 C 1.8083 -0.4832 -1.7793 0
M  V30 3 C 3.1679 -2.0407 -3.5941 0
M  V30 4 C 0.5299 -0.139 -1.0133 0
M  V30 5 C 0.7003 1.1102 -0.1244 0 CFG=2
M  V30 6 N 1.7574 0.8948 0.8959 0
M  V30 7 C -0.6668 1.6367 0.4572 0
M  V30 8 O -1.4554 2.1575 -0.6113 0
M  V30 9 O -0.4102 2.7534 1.3069 0
M  V30 10 C -1.4717 0.5871 1.2245 0
M  V30 11 N -2.5073 0.0061 0.5503 0
M  V30 12 C -1.1702 0.2574 2.5453 0
M  V30 13 C -3.2267 -0.9328 1.2039 0
M  V30 14 C -1.9341 -0.7112 3.1903 0
M  V30 15 C -2.9792 -1.322 2.5085 0
M  V30 16 H 2.1224 0.3677 -2.3923 0
M  V30 17 H 2.6184 -0.7379 -1.0893 0
M  V30 18 H 3.1885 -2.873 -4.3024 0
M  V30 19 H 3.9105 -2.2293 -2.8146 0
M  V30 20 H 3.4208 -1.1221 -4.1299 0
M  V30 21 H -0.2813 0.0437 -1.7296 0
M  V30 22 H 0.2294 -0.9962 -0.397 0
M  V30 23 H 1.0849 1.9142 -0.7673 0
M  V30 24 H 1.5164 0.0777 1.4579 0
M  V30 25 H 1.7259 1.6876 1.5433 0
M  V30 26 H -2.3036 1.6713 -0.5413 0
M  V30 27 H -0.1832 3.4551 0.6726 0
M  V30 28 H -0.3646 0.7584 3.0728 0
M  V30 29 H -4.0356 -1.3793 0.6321 0
M  V30 30 H -1.719 -0.9819 4.2203 0
M  V30 31 H -3.5911 -2.0796 2.9851 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 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 16 1 2 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 3 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 6 24
M  V30 25 1 6 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 15 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
>  <Molecule Name>
448220

>  <DATABASE_ID>
DB01882

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

$$$$
DB01941
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0774 -7.5264 0.0798 0
M  V30 2 C 1.2242 -6.739 0.4429 0
M  V30 3 O 0.3795 -7.0321 1.4473 0
M  V30 4 C 0.9852 -5.4022 -0.1285 0
M  V30 5 C 1.783 -4.9728 -1.1746 0
M  V30 6 C -0.0026 -4.5364 0.3287 0
M  V30 7 N 1.6558 -3.7633 -1.7773 0
M  V30 8 C -0.1489 -3.2876 -0.2791 0
M  V30 9 C 0.683 -2.9144 -1.342 0
M  V30 10 C 0.565 -1.5214 -1.9942 0
M  V30 11 C 0.5064 -0.3221 -1.0289 0
M  V30 12 C 1.239 -1.2878 -3.3463 0
M  V30 13 C -0.2448 -1.4591 -3.2911 0
M  V30 14 C 1.6548 0.2444 -0.4476 0
M  V30 15 C -0.7253 0.3069 -0.7508 0
M  V30 16 C 1.5392 1.3872 0.3632 0
M  V30 17 C 3.0224 -0.3413 -0.6825 0
M  V30 18 C -0.8632 1.4381 0.0865 0
M  V30 19 C 0.3028 2.0117 0.6301 0
M  V30 20 C -2.261 2.0212 0.3327 0
M  V30 21 C 0.269 3.2586 1.5241 0
M  V30 22 C -2.2601 3.0244 1.5077 0
M  V30 23 C -3.2869 0.9218 0.6983 0
M  V30 24 C -2.7399 2.7232 -0.9573 0
M  V30 25 C -1.0891 3.9892 1.4305 0
M  V30 26 C 1.3482 4.2903 1.1172 0
M  V30 27 C 0.5346 2.8283 2.9838 0
M  V30 28 H 0.6464 -7.9324 1.7301 0
M  V30 29 H 2.5756 -5.599 -1.577 0
M  V30 30 H -0.6559 -4.8137 1.1511 0
M  V30 31 H -0.9135 -2.6048 0.0795 0
M  V30 32 H 1.8292 -2.0887 -3.7775 0
M  V30 33 H 1.6211 -0.2993 -3.5749 0
M  V30 34 H -0.6564 -2.3811 -3.6875 0
M  V30 35 H -0.8496 -0.5859 -3.5051 0
M  V30 36 H -1.6138 -0.1159 -1.2165 0
M  V30 37 H 2.4488 1.7931 0.8023 0
M  V30 38 H 3.0323 -1.4105 -0.4524 0
M  V30 39 H 3.7741 0.1271 -0.0378 0
M  V30 40 H 3.3333 -0.1832 -1.719 0
M  V30 41 H -2.2256 2.4899 2.4654 0
M  V30 42 H -3.1979 3.595 1.5189 0
M  V30 43 H -2.938 0.321 1.5465 0
M  V30 44 H -3.4829 0.2365 -0.1327 0
M  V30 45 H -4.2518 1.3633 0.9755 0
M  V30 46 H -2.0293 3.4839 -1.2983 0
M  V30 47 H -3.7085 3.2128 -0.8046 0
M  V30 48 H -2.8629 2.0109 -1.7816 0
M  V30 49 H -1.1771 4.7292 2.2366 0
M  V30 50 H -1.1515 4.5593 0.495 0
M  V30 51 H 2.3655 3.9265 1.2949 0
M  V30 52 H 1.241 5.217 1.6939 0
M  V30 53 H 1.2697 4.5471 0.0542 0
M  V30 54 H -0.1699 2.0597 3.3196 0
M  V30 55 H 0.4532 3.6805 3.6682 0
M  V30 56 H 1.5413 2.4109 3.1037 0
M  V30 END ATOM
M  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 11 14
M  V30 14 1 11 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 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 8 9
M  V30 28 1 12 13
M  V30 29 1 18 19
M  V30 30 1 22 25
M  V30 31 1 3 28
M  V30 32 1 5 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 12 32
M  V30 36 1 12 33
M  V30 37 1 13 34
M  V30 38 1 13 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 17 39
M  V30 43 1 17 40
M  V30 44 1 22 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 23 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 26 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3922

>  <DATABASE_ID>
DB01941

>  <SMILES>
CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=C(C=N1)C(O)=O

$$$$
DB02469
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 1.5662 -0.2348 0.0 0
M  V30 2 C 0.8788 -1.4734 0.0286 0 CFG=1
M  V30 3 C 0.8126 0.7994 -0.6563 0 CFG=1
M  V30 4 O 1.6984 -2.4221 0.6981 0
M  V30 5 C -0.4413 -1.3618 0.8028 0 CFG=2
M  V30 6 C -0.5345 1.0441 0.0668 0 CFG=2
M  V30 7 C 1.6921 2.0459 -0.6724 0
M  V30 8 O -1.1546 -2.6089 0.7975 0
M  V30 9 C -1.313 -0.2836 0.1626 0 CFG=2
M  V30 10 N -1.3631 2.0832 -0.5748 0
M  V30 11 O -2.5119 -0.1007 0.9308 0
M  V30 12 H 0.7136 -1.8457 -0.9896 0
M  V30 13 H 0.6358 0.4871 -1.6942 0
M  V30 14 H 2.5512 -2.3701 0.2326 0
M  V30 15 H -0.2544 -1.1155 1.8556 0
M  V30 16 H -0.3299 1.3882 1.0897 0
M  V30 17 H 1.913 2.3812 0.347 0
M  V30 18 H 2.6557 1.8247 -1.1446 0
M  V30 19 H 1.2228 2.8688 -1.2192 0
M  V30 20 H -0.5047 -3.2687 1.115 0
M  V30 21 H -1.6356 -0.6124 -0.8339 0
M  V30 22 H -2.2258 2.1458 -0.0218 0
M  V30 23 H -1.6778 1.7584 -1.4887 0
M  V30 24 H -2.829 -1.0047 1.1295 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 10 23
M  V30 24 1 11 24
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
>  <Molecule Name>
447845

>  <DATABASE_ID>
DB02469

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

$$$$
DB02139
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 Br 4.7332 7.8714 -3.7691 0
M  V30 2 C 3.8814 6.7521 -2.5064 0
M  V30 3 C 2.7948 5.9713 -2.8961 0
M  V30 4 C 4.3396 6.7184 -1.1916 0
M  V30 5 C 2.1635 5.1434 -1.9622 0
M  V30 6 C 3.7067 5.8905 -0.26 0
M  V30 7 C 2.6194 5.0878 -0.6375 0
M  V30 8 C 1.9697 4.225 0.3498 0
M  V30 9 N 1.7667 4.6562 1.605 0
M  V30 10 C 1.4907 2.8861 0.1875 0
M  V30 11 N 1.1361 3.6404 2.215 0
M  V30 12 C 0.9467 2.5374 1.422 0
M  V30 13 C 1.4699 1.9357 -0.8495 0
M  V30 14 C 0.7447 3.7814 3.5979 0
M  V30 15 C 0.3594 1.2835 1.6766 0
M  V30 16 C 0.8891 0.6891 -0.6069 0
M  V30 17 C 0.3349 0.3525 0.6315 0
M  V30 18 F 0.875 -0.2039 -1.6095 0
M  V30 19 O -0.1975 -0.9074 0.709 0
M  V30 20 C -0.7676 -1.3128 1.9499 0
M  V30 21 C -1.3113 -2.7128 1.8593 0
M  V30 22 C -1.3453 -3.4879 0.7608 0
M  V30 23 C -1.8874 -4.8895 0.7221 0
M  V30 24 N -3.1574 -4.9955 -0.0013 0
M  V30 25 C -3.0923 -4.6619 -1.4293 0
M  V30 26 C -3.7704 -6.3056 0.2161 0
M  V30 27 C -2.2043 -5.5387 -2.2707 0
M  V30 28 C -2.6375 -6.3258 -3.265 0
M  V30 29 H 2.4267 6.0043 -3.9182 0
M  V30 30 H 5.1811 7.3305 -0.8785 0
M  V30 31 H 1.3009 4.5615 -2.2777 0
M  V30 32 H 4.0644 5.8729 0.768 0
M  V30 33 H 1.8986 2.1421 -1.824 0
M  V30 34 H -0.3217 3.5574 3.6818 0
M  V30 35 H 0.9327 4.8059 3.9299 0
M  V30 36 H 1.335 3.0812 4.1941 0
M  V30 37 H -0.0503 1.0691 2.6557 0
M  V30 38 H -1.5934 -0.6449 2.2226 0
M  V30 39 H -0.0014 -1.2967 2.7342 0
M  V30 40 H -1.7239 -3.103 2.7871 0
M  V30 41 H -0.9373 -3.1063 -0.1725 0
M  V30 42 H -1.1238 -5.5577 0.3057 0
M  V30 43 H -2.0401 -5.224 1.7574 0
M  V30 44 H -2.7658 -3.6226 -1.5561 0
M  V30 45 H -4.1141 -4.6702 -1.8329 0
M  V30 46 H -4.7416 -6.3712 -0.2873 0
M  V30 47 H -3.1397 -7.1292 -0.1365 0
M  V30 48 H -3.967 -6.4633 1.2828 0
M  V30 49 H -1.1375 -5.495 -2.0672 0
M  V30 50 H -3.6906 -6.3942 -3.5199 0
M  V30 51 H -1.9397 -6.9213 -3.8454 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 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 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 25 27
M  V30 27 2 27 28
M  V30 28 1 6 7
M  V30 29 1 11 12
M  V30 30 1 16 17
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 15 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 23 42
M  V30 45 1 23 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 26 48
M  V30 51 1 27 49
M  V30 52 1 28 50
M  V30 53 1 28 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445990

>  <DATABASE_ID>
DB02139

>  <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1

$$$$
DB02049
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 Cl -5.9051 -5.4121 4.0159 0
M  V30 2 C -4.8862 -4.7754 2.7846 0
M  V30 3 C -3.889 -5.5768 2.2293 0
M  V30 4 C -5.0685 -3.4645 2.3443 0
M  V30 5 C -3.062 -5.06 1.2301 0
M  V30 6 C -4.242 -2.9469 1.3444 0
M  V30 7 C -3.2265 -3.7411 0.8029 0
M  V30 8 O -2.3981 -3.3077 -0.2074 0
M  V30 9 C -1.8519 -2.0514 -0.0801 0
M  V30 10 C -1.1862 -1.637 1.0768 0
M  V30 11 C -1.9342 -1.2065 -1.1874 0
M  V30 12 C -0.6227 -0.3609 1.133 0
M  V30 13 C -1.374 0.0709 -1.1338 0
M  V30 14 C -0.6929 0.4793 0.0154 0
M  V30 15 S -0.0078 2.1218 0.1139 0
M  V30 16 O -0.6042 2.917 -0.9411 0
M  V30 17 O -0.1784 2.5395 1.4944 0
M  V30 18 C 1.7892 1.9726 -0.2238 0
M  V30 19 C 2.3829 3.4019 -0.135 0
M  V30 20 C 2.4531 1.1226 0.8941 0
M  V30 21 C 2.0553 1.2904 -1.5898 0
M  V30 22 C 3.9034 3.4016 -0.0918 0
M  V30 23 C 3.9727 1.2445 0.8981 0
M  V30 24 C 1.4376 1.9195 -2.822 0
M  V30 25 O 4.3695 2.6067 0.991 0
M  V30 26 O 0.4262 1.4668 -3.3533 0
M  V30 27 N 2.1112 2.9886 -3.3455 0
M  V30 28 O 1.5553 3.5759 -4.5023 0
M  V30 29 H -3.7545 -6.6014 2.5654 0
M  V30 30 H -5.8539 -2.8445 2.7688 0
M  V30 31 H -2.2894 -5.6831 0.7876 0
M  V30 32 H -4.4023 -1.9316 0.9911 0
M  V30 33 H -1.1115 -2.2966 1.9376 0
M  V30 34 H -2.4498 -1.5346 -2.0868 0
M  V30 35 H -0.1438 -0.0311 2.0527 0
M  V30 36 H -1.4838 0.7339 -1.9896 0
M  V30 37 H 2.022 4.0428 -0.9448 0
M  V30 38 H 2.0316 3.8713 0.7943 0
M  V30 39 H 2.1778 0.0664 0.8045 0
M  V30 40 H 2.0941 1.4628 1.8735 0
M  V30 41 H 3.1316 1.2149 -1.783 0
M  V30 42 H 1.6977 0.2529 -1.5605 0
M  V30 43 H 4.2675 4.4221 0.0658 0
M  V30 44 H 4.3439 3.0424 -1.0276 0
M  V30 45 H 4.3799 0.7206 1.7692 0
M  V30 46 H 4.4255 0.7896 0.0109 0
M  V30 47 H 2.9838 3.3801 -3.014 0
M  V30 48 H 0.7089 3.0857 -4.6044 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 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 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 6 7
M  V30 29 1 13 14
M  V30 30 1 23 25
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 27 47
M  V30 50 1 28 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5111

>  <DATABASE_ID>
DB02049

>  <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

$$$$
DB02016
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.0737 3.1116 8.234 0
M  V30 2 C 7.3341 1.9441 6.9447 0
M  V30 3 C 5.9917 2.0699 6.5877 0
M  V30 4 C 8.1323 0.9598 6.3647 0
M  V30 5 C 5.4411 1.2073 5.6352 0
M  V30 6 C 7.5836 0.0975 5.4127 0
M  V30 7 C 6.2414 0.2285 5.0325 0
M  V30 8 C 5.6957 -0.7267 4.0347 0
M  V30 9 O 6.1398 -1.8722 3.9967 0
M  V30 10 C 4.6135 -0.3581 3.0977 0
M  V30 11 C 4.5652 0.8864 2.475 0
M  V30 12 C 3.6382 -1.3139 2.791 0
M  V30 13 F 5.5106 1.8096 2.6999 0
M  V30 14 C 3.539 1.1946 1.5855 0
M  V30 15 C 2.6062 -1.0069 1.896 0
M  V30 16 C 2.5514 0.2513 1.2931 0
M  V30 17 O 1.6022 0.6778 0.4072 0
M  V30 18 C 0.5824 -0.2534 0.0426 0
M  V30 19 C -0.3436 0.4365 -0.956 0
M  V30 20 C -1.4717 -0.4867 -1.4104 0
M  V30 21 C -2.3964 0.2134 -2.4075 0
M  V30 22 C -3.5278 -0.7129 -2.863 0
M  V30 23 C -4.4543 -0.0048 -3.8625 0
M  V30 24 N -5.6465 -0.7994 -4.2174 0
M  V30 25 C -6.5932 0.04 -4.9739 0
M  V30 26 C -5.2796 -1.9969 -4.9809 0
M  V30 27 C -7.9829 -0.5359 -4.9914 0
M  V30 28 C -9.0562 0.0525 -4.4452 0
M  V30 29 H 5.3661 2.8309 7.0475 0
M  V30 30 H 9.1763 0.8517 6.6467 0
M  V30 31 H 4.3883 1.3074 5.3859 0
M  V30 32 H 8.2048 -0.6768 4.9666 0
M  V30 33 H 3.6806 -2.3018 3.2469 0
M  V30 34 H 3.5194 2.1724 1.1128 0
M  V30 35 H 1.8674 -1.775 1.6895 0
M  V30 36 H 0.0085 -0.5479 0.9294 0
M  V30 37 H 1.0309 -1.1376 -0.4256 0
M  V30 38 H -0.7565 1.3449 -0.4996 0
M  V30 39 H 0.242 0.7743 -1.8201 0
M  V30 40 H -2.0519 -0.8142 -0.5392 0
M  V30 41 H -1.0465 -1.3859 -1.8723 0
M  V30 42 H -1.8173 0.541 -3.2793 0
M  V30 43 H -2.8207 1.1125 -1.9441 0
M  V30 44 H -3.0858 -1.6074 -3.315 0
M  V30 45 H -4.107 -1.0381 -1.9899 0
M  V30 46 H -4.7802 0.9302 -3.3883 0
M  V30 47 H -3.8916 0.2746 -4.7628 0
M  V30 48 H -6.248 0.1935 -6.0044 0
M  V30 49 H -6.6497 1.038 -4.5189 0
M  V30 50 H -6.1607 -2.5867 -5.2531 0
M  V30 51 H -4.7383 -1.7484 -5.9009 0
M  V30 52 H -4.6576 -2.6717 -4.3851 0
M  V30 53 H -8.1204 -1.4855 -5.5006 0
M  V30 54 H -8.9827 1.0016 -3.9238 0
M  V30 55 H -10.0332 -0.417 -4.4983 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 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 24 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 6 7
M  V30 29 1 15 16
M  V30 30 1 3 29
M  V30 31 1 4 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 12 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 22 45
M  V30 47 1 23 46
M  V30 48 1 23 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 54 1 27 53
M  V30 55 1 28 54
M  V30 56 1 28 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1949

>  <DATABASE_ID>
DB02016

>  <SMILES>
CN(CCCCCCOC1=CC=C(C(=O)C2=CC=C(Br)C=C2)C(F)=C1)CC=C

$$$$
DB01948
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 Cl 2.2149 2.4613 2.6255 0
M  V30 2 C 3.2499 2.4827 1.2383 0
M  V30 3 C 3.4305 1.3484 0.4266 0
M  V30 4 C 3.9149 3.6773 0.9437 0
M  V30 5 N 2.78 0.1215 0.7378 0
M  V30 6 C 4.3066 1.4322 -0.6703 0
M  V30 7 C 4.7723 3.7509 -0.1536 0
M  V30 8 C 1.413 -0.0435 0.3587 0
M  V30 9 C 3.4727 -0.8105 1.5063 0
M  V30 10 Cl 4.5779 0.0878 -1.7254 0
M  V30 11 C 4.9688 2.6296 -0.9588 0
M  V30 12 C 0.6273 -0.9855 1.0514 0
M  V30 13 C 0.83 0.7108 -0.673 0
M  V30 14 O 4.6261 -0.6575 1.9111 0
M  V30 15 C 2.7296 -2.0938 1.7719 0
M  V30 16 C -0.7461 -1.1177 0.7508 0
M  V30 17 C 1.2879 -1.7986 2.1388 0
M  V30 18 C -0.524 0.5722 -1.0178 0
M  V30 19 C -1.6362 -2.026 1.4905 0
M  V30 20 C -1.2925 -0.3393 -0.2881 0
M  V30 21 C -1.0879 1.4154 -2.1561 0
M  V30 22 C -2.1228 -3.2077 0.9078 0
M  V30 23 C -2.0366 -1.7215 2.8036 0
M  V30 24 C -1.5411 0.5879 -3.3703 0
M  V30 25 C -2.1632 2.4207 -1.7109 0
M  V30 26 F -1.7716 -3.5321 -0.3459 0
M  V30 27 C -2.9692 -4.0681 1.5992 0
M  V30 28 C -2.8865 -2.5809 3.5043 0
M  V30 29 C -2.995 0.1287 -3.3052 0
M  V30 30 C -3.5861 1.8689 -1.7374 0
M  V30 31 C -3.3426 -3.7448 2.8951 0
M  V30 32 N -3.8964 1.2422 -3.0192 0
M  V30 33 F -4.1577 -4.5648 3.5706 0
M  V30 34 H 3.7745 4.5533 1.5731 0
M  V30 35 H 5.2928 4.6796 -0.3768 0
M  V30 36 H 5.6435 2.6922 -1.8097 0
M  V30 37 H 1.4327 1.4183 -1.2372 0
M  V30 38 H 3.2203 -2.6272 2.5931 0
M  V30 39 H 2.7938 -2.7185 0.8731 0
M  V30 40 H 1.2349 -1.2345 3.0781 0
M  V30 41 H 0.779 -2.7563 2.2884 0
M  V30 42 H -2.3471 -0.4648 -0.5151 0
M  V30 43 H -0.2477 2.0274 -2.5163 0
M  V30 44 H -1.6879 -0.8085 3.2838 0
M  V30 45 H -0.8845 -0.2771 -3.5231 0
M  V30 46 H -1.4315 1.2165 -4.2653 0
M  V30 47 H -1.9382 2.821 -0.7147 0
M  V30 48 H -2.1276 3.277 -2.3992 0
M  V30 49 H -3.3309 -4.9762 1.1319 0
M  V30 50 H -3.1962 -2.3484 4.519 0
M  V30 51 H -3.1277 -0.672 -2.5711 0
M  V30 52 H -3.27 -0.2995 -4.2758 0
M  V30 53 H -3.7567 1.1674 -0.915 0
M  V30 54 H -4.2852 2.6982 -1.5785 0
M  V30 55 H -4.8581 0.902 -3.0054 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 2 16 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 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 7 11
M  V30 34 1 15 17
M  V30 35 1 18 20
M  V30 36 1 28 31
M  V30 37 1 30 32
M  V30 38 1 4 34
M  V30 39 1 7 35
M  V30 40 1 11 36
M  V30 41 1 13 37
M  V30 42 1 15 38
M  V30 43 1 15 39
M  V30 44 1 17 40
M  V30 45 1 17 41
M  V30 46 1 20 42
M  V30 47 1 21 43
M  V30 48 1 23 44
M  V30 49 1 24 45
M  V30 50 1 24 46
M  V30 51 1 25 47
M  V30 52 1 25 48
M  V30 53 1 27 49
M  V30 54 1 28 50
M  V30 55 1 29 51
M  V30 56 1 29 52
M  V30 57 1 30 53
M  V30 58 1 30 54
M  V30 59 1 32 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447725

>  <DATABASE_ID>
DB01948

>  <SMILES>
FC1=CC=C(C(F)=C1)C1=CC(=CC2=C1CCC(=O)N2C1=C(Cl)C=CC=C1Cl)C1CCNCC1

$$$$
DB02424
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.871 0.0788 4.7416 0
M  V30 2 C 3.2688 0.3826 3.7097 0
M  V30 3 N 3.973 0.9676 2.6962 0
M  V30 4 C 1.824 0.0596 3.5988 0
M  V30 5 C 3.6294 1.5333 1.4851 0
M  V30 6 C 1.3104 -0.8315 2.7283 0
M  V30 7 C 0.9756 0.7629 4.62 0
M  V30 8 C 2.2414 1.9526 1.1264 0
M  V30 9 C 4.5927 1.8041 0.5952 0
M  V30 10 C 2.0391 -1.6292 1.7687 0
M  V30 11 O 1.4043 2.2523 1.9703 0
M  V30 12 C 1.9125 2.0521 -0.3213 0
M  V30 13 C 4.3013 2.3427 -0.7477 0
M  V30 14 C 1.5114 -2.4925 0.8857 0
M  V30 15 C 2.8876 2.2471 -1.2216 0
M  V30 16 C 0.4655 1.8276 -0.6654 0
M  V30 17 O 5.2176 2.777 -1.4349 0
M  V30 18 C 0.0679 -2.888 0.6726 0 CFG=2
M  V30 19 O 2.5685 2.3874 -2.5646 0
M  V30 20 C -0.4626 3.0423 -0.4697 0 CFG=2
M  V30 21 O 0.0481 -4.3243 0.5712 0
M  V30 22 C -0.5509 -2.2503 -0.6176 0 CFG=1
M  V30 23 C 3.4298 1.6708 -3.4443 0
M  V30 24 C -1.883 2.5769 -0.0698 0
M  V30 25 C -0.4668 3.9466 -1.7022 0
M  V30 26 C -0.0468 -4.9636 1.8386 0
M  V30 27 O 0.0848 -2.7502 -1.8175 0
M  V30 28 C -2.0535 -2.5383 -0.7428 0
M  V30 29 C -2.5866 1.6446 -1.0832 0 CFG=2
M  V30 30 C 1.1185 -2.0445 -2.3103 0
M  V30 31 C -3.0439 -1.7323 -0.2998 0
M  V30 32 C -2.4263 -3.8402 -1.419 0
M  V30 33 O -3.2816 2.5056 -2.0075 0
M  V30 34 C -3.6271 0.7241 -0.3857 0 CFG=1
M  V30 35 O 1.5809 -1.0063 -1.8671 0
M  V30 36 N 1.6046 -2.6621 -3.4087 0
M  V30 37 C -2.953 -0.4112 0.4452 0 CFG=1
M  V30 38 C -3.4264 1.9316 -3.3013 0
M  V30 39 O -4.5109 1.5253 0.409 0
M  V30 40 C -3.58 -0.5987 1.8313 0
M  V30 41 H 4.9606 0.9546 2.9271 0
M  V30 42 H 0.2337 -0.9799 2.7629 0
M  V30 43 H 1.201 0.39 5.6247 0
M  V30 44 H -0.0938 0.6119 4.4387 0
M  V30 45 H 1.162 1.8417 4.6059 0
M  V30 46 H 5.6418 1.6135 0.789 0
M  V30 47 H 3.1231 -1.5272 1.7624 0
M  V30 48 H 2.211 -3.0108 0.2298 0
M  V30 49 H 0.1196 0.9994 -0.0344 0
M  V30 50 H 0.375 1.4538 -1.6929 0
M  V30 51 H -0.5527 -2.5835 1.5234 0
M  V30 52 H -0.0953 3.6507 0.3669 0
M  V30 53 H -0.419 -1.1648 -0.5745 0
M  V30 54 H 4.3197 2.2617 -3.6774 0
M  V30 55 H 2.8874 1.5071 -4.3803 0
M  V30 56 H 3.7069 0.6908 -3.0406 0
M  V30 57 H -2.5003 3.4683 0.1045 0
M  V30 58 H -1.7891 2.0753 0.9011 0
M  V30 59 H -0.745 3.3992 -2.6077 0
M  V30 60 H 0.5249 4.3798 -1.8673 0
M  V30 61 H -1.1716 4.7749 -1.5743 0
M  V30 62 H -0.9868 -4.6956 2.3308 0
M  V30 63 H -0.0378 -6.0448 1.6767 0
M  V30 64 H 0.802 -4.701 2.4765 0
M  V30 65 H -1.8642 1.0257 -1.6255 0
M  V30 66 H -4.0737 -2.0635 -0.4563 0
M  V30 67 H -3.5076 -4.0163 -1.4099 0
M  V30 68 H -1.9619 -4.6929 -0.9172 0
M  V30 69 H -2.1116 -3.8345 -2.4674 0
M  V30 70 H -4.2727 0.2793 -1.1516 0
M  V30 71 H 2.3891 -2.2646 -3.9008 0
M  V30 72 H 1.1869 -3.5266 -3.7179 0
M  V30 73 H -1.9012 -0.1658 0.6151 0
M  V30 74 H -3.9994 1.0017 -3.2594 0
M  V30 75 H -3.9661 2.6434 -3.9316 0
M  V30 76 H -2.4448 1.7481 -3.7484 0
M  V30 77 H -4.7406 2.2949 -0.1481 0
M  V30 78 H -3.0961 -1.4209 2.3714 0
M  V30 79 H -3.458 0.3043 2.439 0
M  V30 80 H -4.6499 -0.8263 1.765 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 24 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 1 29 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 37 40
M  V30 40 1 13 15
M  V30 41 1 34 37
M  V30 42 1 3 41
M  V30 43 1 6 42
M  V30 44 1 7 43
M  V30 45 1 7 44
M  V30 46 1 7 45
M  V30 47 1 9 46
M  V30 48 1 10 47
M  V30 49 1 14 48
M  V30 50 1 16 49
M  V30 51 1 16 50
M  V30 52 1 18 51
M  V30 53 1 20 52
M  V30 54 1 22 53
M  V30 55 1 23 54
M  V30 56 1 23 55
M  V30 57 1 23 56
M  V30 58 1 24 57
M  V30 59 1 24 58
M  V30 60 1 25 59
M  V30 61 1 25 60
M  V30 62 1 25 61
M  V30 63 1 26 62
M  V30 64 1 26 63
M  V30 65 1 26 64
M  V30 66 1 29 65
M  V30 67 1 31 66
M  V30 68 1 32 67
M  V30 69 1 32 68
M  V30 70 1 32 69
M  V30 71 1 34 70
M  V30 72 1 36 71
M  V30 73 1 36 72
M  V30 74 1 37 73
M  V30 75 1 38 74
M  V30 76 1 38 75
M  V30 77 1 38 76
M  V30 78 1 39 77
M  V30 79 1 40 78
M  V30 80 1 40 79
M  V30 81 1 40 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 18 20 22 29 34 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288382

>  <DATABASE_ID>
DB02424

>  <SMILES>
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

$$$$
DB01982
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 -1.1111 -2.4616 1.667 0
M  V30 2 C -0.2392 -2.0039 0.9435 0
M  V30 3 O 0.2013 -2.7165 -0.1125 0
M  V30 4 C 0.485 -0.6669 1.149 0 CFG=1
M  V30 5 O 1.5012 -0.3083 0.2085 0
M  V30 6 C -0.5391 0.4674 1.3626 0 CFG=1
M  V30 7 C 0.9926 0.0909 -1.0515 0 CFG=2
M  V30 8 O 0.0803 1.573 2.0413 0
M  V30 9 C -1.0876 0.9755 0.0262 0 CFG=1
M  V30 10 O 2.0952 0.4773 -1.8677 0
M  V30 11 C 0.0517 1.3001 -0.938 0 CFG=2
M  V30 12 O -1.9396 -0.0131 -0.5676 0
M  V30 13 O -0.4997 1.6237 -2.2277 0
M  V30 14 H -0.3552 -3.5239 -0.1006 0
M  V30 15 H 1.0375 -0.8082 2.087 0
M  V30 16 H -1.3685 0.1254 1.9925 0
M  V30 17 H 0.5009 -0.74 -1.5676 0
M  V30 18 H 0.3711 1.2618 2.9169 0
M  V30 19 H -1.6994 1.8725 0.179 0
M  V30 20 H 2.6539 -0.3182 -1.8992 0
M  V30 21 H 0.6056 2.1783 -0.5852 0
M  V30 22 H -2.1631 0.3525 -1.4496 0
M  V30 23 H 0.2815 1.7376 -2.8062 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 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 9 12
M  V30 12 1 11 13
M  V30 13 1 9 11
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 12 22
M  V30 23 1 13 23
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
>  <Molecule Name>
657117

>  <DATABASE_ID>
DB01982

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

$$$$
DB01959
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.556 -5.0127 -4.3751 0
M  V30 2 N 0.1099 -4.3094 -3.4576 0 CHG=1
M  V30 3 O -0.9006 -4.5786 -2.7926 0 CHG=-1
M  V30 4 C 0.8315 -3.0735 -3.1295 0
M  V30 5 C 0.3079 -2.2028 -2.1635 0
M  V30 6 C 2.0339 -2.7782 -3.7887 0
M  V30 7 C 1.0118 -1.0329 -1.857 0
M  V30 8 C 2.7151 -1.5979 -3.4855 0
M  V30 9 N 0.5041 -0.1216 -0.9003 0
M  V30 10 C 2.2042 -0.7222 -2.5257 0
M  V30 11 N 0.4732 1.194 -1.1981 0
M  V30 12 C 0.0078 -0.3814 0.3632 0
M  V30 13 C -0.1499 1.7698 -0.1662 0
M  V30 14 C -0.4794 0.8303 0.8487 0
M  V30 15 C 0.0454 -1.7223 1.0113 0
M  V30 16 C -0.3997 3.2348 -0.2007 0
M  V30 17 C -1.153 1.0386 2.1249 0
M  V30 18 O -1.4246 0.1297 2.9003 0
M  V30 19 O -1.4473 2.35 2.3583 0
M  V30 20 C -2.1159 2.6357 3.5953 0
M  V30 21 C -1.1008 2.8244 4.7068 0
M  V30 22 H -0.6401 -2.4207 -1.6766 0
M  V30 23 H 2.4457 -3.4481 -4.5412 0
M  V30 24 H 3.6419 -1.3553 -4.0011 0
M  V30 25 H 2.7371 0.202 -2.3047 0
M  V30 26 H 0.2192 -1.6313 2.088 0
M  V30 27 H -0.9038 -2.2451 0.86 0
M  V30 28 H 0.8561 -2.3459 0.6233 0
M  V30 29 H -0.0409 3.6812 -1.1343 0
M  V30 30 H -1.4714 3.4439 -0.124 0
M  V30 31 H 0.1178 3.7322 0.6255 0
M  V30 32 H -2.8464 1.8577 3.8446 0
M  V30 33 H -2.6757 3.5651 3.4477 0
M  V30 34 H -1.5962 3.1023 5.6414 0
M  V30 35 H -0.5266 1.908 4.8748 0
M  V30 36 H -0.3818 3.6066 4.4418 0
M  V30 END ATOM
M  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 9 12
M  V30 12 2 11 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 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 8 10
M  V30 22 1 13 14
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 20 32
M  V30 34 1 20 33
M  V30 35 1 21 34
M  V30 36 1 21 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
656969

>  <DATABASE_ID>
DB01959

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

$$$$
DB02070
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 0.3917 4.0803 -1.8031 0
M  V30 2 C -0.3694 3.6863 -0.9317 0
M  V30 3 O -0.6569 4.472 0.1258 0
M  V30 4 C -1.0219 2.3063 -0.8473 0 CFG=1
M  V30 5 N -1.3937 1.8548 -2.2063 0
M  V30 6 C -0.0257 1.362 -0.1671 0
M  V30 7 C -0.6799 0.0952 0.3515 0
M  V30 8 O -1.8961 0.0131 0.5197 0
M  V30 9 C 0.1995 -1.0799 0.6595 0
M  V30 10 C -0.3297 -2.3887 0.635 0
M  V30 11 C 1.5511 -0.8772 0.987 0
M  V30 12 N -1.6398 -2.6581 0.244 0
M  V30 13 C 0.535 -3.4661 0.8685 0
M  V30 14 C 2.3844 -1.9644 1.2526 0
M  V30 15 C 1.8783 -3.2578 1.186 0
M  V30 16 H -0.2043 5.3167 -0.0798 0
M  V30 17 H -1.9476 2.4081 -0.2697 0
M  V30 18 H -0.5631 1.8343 -2.7987 0
M  V30 19 H -1.759 0.9038 -2.156 0
M  V30 20 H 0.7764 1.1029 -0.8689 0
M  V30 21 H 0.4301 1.8665 0.694 0
M  V30 22 H 1.9775 0.1195 1.0493 0
M  V30 23 H -2.0414 -3.5706 0.4067 0
M  V30 24 H -2.2829 -1.862 0.2582 0
M  V30 25 H 0.1621 -4.4857 0.8058 0
M  V30 26 H 3.4297 -1.8025 1.5049 0
M  V30 27 H 2.5275 -4.1088 1.3769 0
M  V30 END ATOM
M  V30 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 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 2 13 15
M  V30 15 1 14 15
M  V30 16 1 3 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 6 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
161166

>  <DATABASE_ID>
DB02070

>  <SMILES>
N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O

$$$$
DB01766
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6133 -3.1683 3.0097 0
M  V30 2 C -1.5118 -3.0042 2.5064 0
M  V30 3 O -0.419 -3.5683 3.0613 0
M  V30 4 C -1.1829 -2.1442 1.286 0 CFG=1
M  V30 5 N -2.3028 -2.2125 0.3181 0
M  V30 6 C -0.9004 -0.7155 1.7829 0
M  V30 7 C -0.4356 0.228 0.6977 0
M  V30 8 C 0.8411 0.0894 0.1333 0
M  V30 9 C -1.2733 1.2489 0.2368 0
M  V30 10 C 1.2847 0.9513 -0.8842 0
M  V30 11 C -0.8454 2.1133 -0.7734 0
M  V30 12 C 0.4288 1.9771 -1.3439 0
M  V30 13 C 2.5608 0.8155 -1.455 0
M  V30 14 C 0.8719 2.8383 -2.361 0
M  V30 15 C 2.9866 1.6794 -2.4655 0
M  V30 16 C 2.1431 2.6897 -2.9179 0
M  V30 17 H -0.7819 -4.0934 3.8057 0
M  V30 18 H -0.3033 -2.573 0.7925 0
M  V30 19 H -3.167 -1.9572 0.7998 0
M  V30 20 H -2.1576 -1.5111 -0.4083 0
M  V30 21 H -1.7948 -0.3067 2.2734 0
M  V30 22 H -0.1313 -0.7368 2.5672 0
M  V30 23 H 1.5006 -0.6997 0.4906 0
M  V30 24 H -2.2671 1.3826 0.659 0
M  V30 25 H -1.5174 2.8986 -1.1129 0
M  V30 26 H 3.2346 0.0322 -1.1154 0
M  V30 27 H 0.2272 3.6339 -2.7276 0
M  V30 28 H 3.9766 1.5622 -2.8983 0
M  V30 29 H 2.4733 3.363 -3.7046 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 11 12
M  V30 17 2 15 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 8 23
M  V30 25 1 9 24
M  V30 26 1 11 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
185915

>  <DATABASE_ID>
DB01766

>  <SMILES>
[H][C@](N)(CC1=CC=C2C=CC=CC2=C1)C(O)=O

$$$$
DB02394
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3189 -0.4784 -1.835 0
M  V30 2 C -0.012 -0.9003 -0.4936 0 CFG=2
M  V30 3 C -1.2704 -0.1269 -0.8219 0 CFG=1
M  V30 4 C 1.1617 -0.1859 0.1225 0 CFG=1
M  V30 5 C -0.149 -2.3554 -0.2018 0
M  V30 6 C -1.4077 1.3219 -0.4709 0
M  V30 7 O 2.0237 0.3234 -0.9057 0
M  V30 8 C 0.661 0.9667 1.0158 0 CFG=1
M  V30 9 O -0.4025 -2.4894 1.1939 0
M  V30 10 C -0.1803 1.9635 0.1899 0 CFG=1
M  V30 11 O -0.0906 0.4899 2.1401 0
M  V30 12 O 0.6035 2.6255 -0.81 0
M  V30 13 H -2.2265 -0.6346 -0.8501 0
M  V30 14 H 1.7551 -0.881 0.7269 0
M  V30 15 H -0.9791 -2.8094 -0.7529 0
M  V30 16 H 0.7717 -2.8933 -0.4481 0
M  V30 17 H -1.7055 1.883 -1.3641 0
M  V30 18 H -2.2415 1.3908 0.2396 0
M  V30 19 H 1.867 -0.2229 -1.6997 0
M  V30 20 H 1.5349 1.5014 1.4068 0
M  V30 21 H -0.5521 -3.4383 1.3588 0
M  V30 22 H -0.5428 2.7576 0.8537 0
M  V30 23 H -0.2115 -0.4777 2.061 0
M  V30 24 H 1.2525 1.9744 -1.1492 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 2 3
M  V30 13 1 8 10
M  V30 14 1 3 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 5 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289076

>  <DATABASE_ID>
DB02394

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

$$$$
DB01852
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 1.366 3.2164 0.8033 0
M  V30 2 C 0.9203 2.1746 0.3373 0
M  V30 3 C 0.5437 1.0422 1.2389 0
M  V30 4 C 0.7265 1.9594 -1.1173 0
M  V30 5 O 0.7399 1.2168 2.6003 0
M  V30 6 C 0.0451 -0.0779 0.6833 0
M  V30 7 C 0.2117 0.7306 -1.533 0
M  V30 8 C 1.0366 2.926 -2.0878 0
M  V30 9 O -0.1249 -0.2796 -0.6707 0
M  V30 10 C -0.3773 -1.2378 1.483 0
M  V30 11 C 0.0079 0.4638 -2.8887 0
M  V30 12 O 1.5421 4.1427 -1.7277 0
M  V30 13 C 0.8343 2.664 -3.4475 0
M  V30 14 C -1.5203 -1.1682 2.2942 0
M  V30 15 C 0.3627 -2.4261 1.4401 0
M  V30 16 C 0.3204 1.4312 -3.8338 0
M  V30 17 C -1.912 -2.2689 3.0603 0
M  V30 18 C -0.0286 -3.525 2.2067 0
M  V30 19 O 0.1049 1.1265 -5.1446 0
M  V30 20 C -1.16 -3.4381 3.0099 0
M  V30 21 O -1.5038 -4.536 3.7405 0
M  V30 22 H 0.5794 0.3759 3.0584 0
M  V30 23 H -0.3937 -0.4951 -3.2051 0
M  V30 24 H 1.7088 4.697 -2.505 0
M  V30 25 H 1.0754 3.4141 -4.193 0
M  V30 26 H -2.1157 -0.2573 2.329 0
M  V30 27 H 1.2473 -2.5042 0.8115 0
M  V30 28 H -2.7999 -2.1961 3.6808 0
M  V30 29 H 0.5455 -4.4469 2.175 0
M  V30 30 H 0.3622 1.8817 -5.6991 0
M  V30 31 H -2.3187 -4.343 4.2328 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 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 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 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 7 9
M  V30 22 1 13 16
M  V30 23 1 18 20
M  V30 24 1 5 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 17 28
M  V30 31 1 18 29
M  V30 32 1 19 30
M  V30 33 1 21 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5280863

>  <DATABASE_ID>
DB01852

>  <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

$$$$
DB02327
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 0.8446 -0.2303 -1.2287 0
M  V30 2 C 0.2001 -1.3244 -0.5668 0
M  V30 3 C 0.7477 -0.3457 -2.6521 0
M  V30 4 C 0.2302 -1.092 0.9424 0
M  V30 5 C 1.5522 0.777 -3.3018 0
M  V30 6 O -0.7655 -0.1248 1.294 0
M  V30 7 O 2.9467 0.4749 -3.2532 0
M  V30 8 C -0.706 0.2098 2.6845 0
M  V30 9 C -1.8618 1.1474 3.0241 0
M  V30 10 O -3.079 0.409 3.1323 0
M  V30 11 H 0.7458 -2.2433 -0.8066 0
M  V30 12 H -0.8345 -1.4055 -0.9187 0
M  V30 13 H -0.3061 -0.2535 -2.936 0
M  V30 14 H 1.1334 -1.3217 -2.967 0
M  V30 15 H 7.0E-4 -2.0288 1.4616 0
M  V30 16 H 1.2169 -0.7291 1.2519 0
M  V30 17 H 1.2753 0.8831 -4.3546 0
M  V30 18 H 1.3874 1.7258 -2.7809 0
M  V30 19 H 3.42 1.3006 -3.4497 0
M  V30 20 H 0.2457 0.7159 2.8784 0
M  V30 21 H -0.7694 -0.705 3.2841 0
M  V30 22 H -1.686 1.6342 3.9878 0
M  V30 23 H -1.9884 1.9072 2.2462 0
M  V30 24 H -3.8035 1.0563 3.1072 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 8 9
M  V30 9 1 9 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 4 16
M  V30 16 1 5 17
M  V30 17 1 5 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8172

>  <DATABASE_ID>
DB02327

>  <SMILES>
OCCOCCOCCO

$$$$
DB01815
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.974 -1.7906 0.1556 0
M  V30 2 C -2.9519 -2.3195 -0.2618 0
M  V30 3 O -2.302 -3.2187 0.5072 0
M  V30 4 C -2.2614 -1.9878 -1.5725 0
M  V30 5 N -1.1023 -1.0749 -1.3265 0
M  V30 6 C -1.7883 -3.2287 -2.3172 0
M  V30 7 C -1.5334 0.306 -1.1171 0
M  V30 8 O -0.736 -3.3441 -2.9324 0
M  V30 9 O -2.6999 -4.2224 -2.3679 0
M  V30 10 C -0.3296 1.2255 -0.8837 0
M  V30 11 C 0.4489 0.8821 0.3918 0
M  V30 12 C 1.596 1.8718 0.6216 0
M  V30 13 C 2.4816 1.5137 1.8243 0 CFG=2
M  V30 14 N 1.7692 1.6381 3.1118 0
M  V30 15 C 3.7005 2.4431 1.8267 0
M  V30 16 O 3.7894 3.5309 2.3772 0
M  V30 17 O 4.7241 1.9689 1.0869 0
M  V30 18 H -2.8315 -3.2569 1.3305 0
M  V30 19 H -2.9869 -1.5082 -2.242 0
M  V30 20 H -0.4811 -1.1283 -2.1385 0
M  V30 21 H -2.0796 0.6657 -1.9972 0
M  V30 22 H -2.2057 0.3757 -0.2545 0
M  V30 23 H -2.2535 -4.9265 -2.8853 0
M  V30 24 H -0.6931 2.2586 -0.8163 0
M  V30 25 H 0.342 1.1844 -1.7505 0
M  V30 26 H 0.8579 -0.1322 0.3199 0
M  V30 27 H -0.2402 0.8967 1.2435 0
M  V30 28 H 2.2192 1.9064 -0.2819 0
M  V30 29 H 1.189 2.8845 0.7452 0
M  V30 30 H 2.8416 0.4817 1.744 0
M  V30 31 H 1.5787 2.6275 3.2847 0
M  V30 32 H 0.8687 1.1685 3.0646 0
M  V30 33 H 5.4196 2.6513 1.1921 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 3 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 13 30
M  V30 30 1 14 31
M  V30 31 1 14 32
M  V30 32 1 17 33
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
>  <Molecule Name>
17754065

>  <DATABASE_ID>
DB01815

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

$$$$
DB01873
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.0794 7.9666 -0.7944 0
M  V30 2 C -0.166 7.3575 0.8112 0
M  V30 3 C 0.4343 6.4231 -1.3356 0
M  V30 4 N 0.1602 6.091 0.9562 0
M  V30 5 C -0.5846 8.2505 1.9248 0
M  V30 6 C 0.4867 5.5498 -0.2694 0
M  V30 7 C 0.9071 4.1881 -0.3792 0
M  V30 8 C 0.6516 3.1579 0.4586 0
M  V30 9 C 1.2205 1.7543 0.2401 0 CFG=1
M  V30 10 C -0.2419 3.2725 1.6714 0
M  V30 11 O 1.7722 1.6554 -1.0962 0
M  V30 12 C 2.3343 1.454 1.2682 0
M  V30 13 C 1.5746 0.6312 -1.9496 0
M  V30 14 C 3.0193 0.124 1.0614 0
M  V30 15 O 2.0892 0.6558 -3.0679 0
M  V30 16 C 0.6966 -0.5307 -1.5595 0
M  V30 17 C 2.8631 -1.0085 1.7753 0
M  V30 18 C -0.7282 -0.2956 -2.0709 0 CFG=2
M  V30 19 C 1.9213 -1.1586 2.9511 0
M  V30 20 C 3.694 -2.2264 1.4566 0
M  V30 21 O -1.4903 0.1699 -0.9498 0
M  V30 22 C -1.428 -1.5051 -2.7682 0
M  V30 23 C 0.443 -1.3484 2.5811 0
M  V30 24 C -1.9971 -2.4899 -1.7112 0
M  V30 25 C -0.5191 -2.177 -3.8105 0
M  V30 26 C -2.6415 -0.9582 -3.5755 0
M  V30 27 C 0.168 -2.6147 1.7587 0
M  V30 28 O -3.1654 -2.3613 -1.3246 0
M  V30 29 C -1.1192 -3.599 -1.1213 0 CFG=1
M  V30 30 C -1.3198 -2.7865 1.3729 0 CFG=1
M  V30 31 C -1.5474 -3.9249 0.3378 0 CFG=2
M  V30 32 C -1.2701 -4.8567 -1.9891 0
M  V30 33 C -2.1653 -3.0731 2.6251 0
M  V30 34 O -0.8913 -5.1171 0.7909 0
M  V30 35 H 0.6594 6.2393 -2.376 0
M  V30 36 H 0.1043 9.0949 2.0268 0
M  V30 37 H -1.5943 8.6377 1.7551 0
M  V30 38 H -0.589 7.703 2.8727 0
M  V30 39 H 1.5304 3.9879 -1.2492 0
M  V30 40 H 0.3968 1.0541 0.3657 0
M  V30 41 H 0.3494 3.5176 2.559 0
M  V30 42 H -1.0297 4.0203 1.546 0
M  V30 43 H -0.7621 2.327 1.8611 0
M  V30 44 H 1.933 1.5287 2.2844 0
M  V30 45 H 3.1149 2.2234 1.1944 0
M  V30 46 H 3.7437 0.1286 0.2454 0
M  V30 47 H 0.7372 -0.7277 -0.4903 0
M  V30 48 H 1.1732 -1.4022 -2.0158 0
M  V30 49 H -0.7147 0.5378 -2.7855 0
M  V30 50 H 2.2445 -2.0033 3.5733 0
M  V30 51 H 2.0115 -0.281 3.6032 0
M  V30 52 H 3.0549 -3.0858 1.2345 0
M  V30 53 H 4.3457 -2.0689 0.5907 0
M  V30 54 H 4.332 -2.4807 2.3095 0
M  V30 55 H -2.4383 0.1843 -1.1799 0
M  V30 56 H 0.0765 -0.4717 2.0379 0
M  V30 57 H -0.1218 -1.3883 3.519 0
M  V30 58 H -0.0752 -1.4317 -4.4808 0
M  V30 59 H -1.0862 -2.8767 -4.4353 0
M  V30 60 H 0.2988 -2.7485 -3.3653 0
M  V30 61 H -3.3518 -0.4095 -2.9484 0
M  V30 62 H -3.1993 -1.7765 -4.047 0
M  V30 63 H -2.3134 -0.278 -4.3701 0
M  V30 64 H 0.5114 -3.485 2.3316 0
M  V30 65 H 0.7658 -2.5844 0.8443 0
M  V30 66 H -0.0724 -3.2864 -1.1312 0
M  V30 67 H -1.6862 -1.8463 0.9458 0
M  V30 68 H -2.6174 -4.169 0.3273 0
M  V30 69 H -0.5861 -5.6469 -1.6631 0
M  V30 70 H -1.0573 -4.6654 -3.0424 0
M  V30 71 H -2.2926 -5.2483 -1.9371 0
M  V30 72 H -1.8076 -3.9619 3.1554 0
M  V30 73 H -3.2144 -3.2388 2.3562 0
M  V30 74 H -2.148 -2.2302 3.322 0
M  V30 75 H 0.0689 -4.9896 0.7208 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 2 14 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 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 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 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 4 6
M  V30 35 1 30 31
M  V30 36 1 3 35
M  V30 37 1 5 36
M  V30 38 1 5 37
M  V30 39 1 5 38
M  V30 40 1 7 39
M  V30 41 1 9 40
M  V30 42 1 10 41
M  V30 43 1 10 42
M  V30 44 1 10 43
M  V30 45 1 12 44
M  V30 46 1 12 45
M  V30 47 1 14 46
M  V30 48 1 16 47
M  V30 49 1 16 48
M  V30 50 1 18 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 25 58
M  V30 60 1 25 59
M  V30 61 1 25 60
M  V30 62 1 26 61
M  V30 63 1 26 62
M  V30 64 1 26 63
M  V30 65 1 27 64
M  V30 66 1 27 65
M  V30 67 1 29 66
M  V30 68 1 30 67
M  V30 69 1 31 68
M  V30 70 1 32 69
M  V30 71 1 32 70
M  V30 72 1 32 71
M  V30 73 1 33 72
M  V30 74 1 33 73
M  V30 75 1 33 74
M  V30 76 1 34 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 18 29 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447865

>  <DATABASE_ID>
DB01873

>  <SMILES>
[H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1

$$$$
DB02550
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 3.0465 2.0035 -0.801 0
M  V30 2 C 2.3908 0.4032 -0.9373 0
M  V30 3 C 3.1731 -0.6868 -0.5244 0
M  V30 4 C 1.0979 0.1904 -1.4493 0
M  V30 5 O 4.4186 -0.4617 0.0156 0
M  V30 6 C 2.6543 -1.9876 -0.5828 0
M  V30 7 C 0.6212 -1.1375 -1.5524 0
M  V30 8 C 0.1975 1.3129 -1.9291 0
M  V30 9 C 5.4394 -0.79 -0.9285 0
M  V30 10 O 3.4264 -3.0456 -0.1619 0
M  V30 11 C 1.3831 -2.2269 -1.121 0
M  V30 12 C -1.1487 1.3312 -1.2595 0
M  V30 13 C 3.1735 -3.3115 1.2176 0
M  V30 14 O 0.9807 -3.5351 -1.1705 0
M  V30 15 N -2.2411 0.7852 -1.773 0
M  V30 16 N -1.4234 1.9231 -0.0387 0
M  V30 17 C -0.3006 -3.8091 -1.7223 0
M  V30 18 C -3.2524 1.0683 -0.8835 0
M  V30 19 C -2.7686 1.7853 0.1932 0
M  V30 20 C -0.5043 2.6261 0.8373 0
M  V30 21 C -4.6258 0.775 -0.8808 0
M  V30 22 N -3.4724 2.2388 1.241 0
M  V30 23 C 0.1988 1.7245 1.8578 0
M  V30 24 N -5.3775 1.2044 0.1546 0
M  V30 25 N -5.2437 0.071 -1.8895 0
M  V30 26 C -4.7745 1.9024 1.1412 0
M  V30 27 C -0.6756 1.2768 3.0303 0
M  V30 28 F -5.5672 2.309 2.1456 0
M  V30 29 C -1.0504 2.4 3.9012 0
M  V30 30 C -1.3634 3.3147 4.6135 0
M  V30 31 H -0.3703 -1.2909 -1.9741 0
M  V30 32 H 0.6564 2.3003 -1.8398 0
M  V30 33 H 0.0471 1.172 -3.0083 0
M  V30 34 H 5.5535 -1.8737 -1.0279 0
M  V30 35 H 6.3838 -0.3872 -0.55 0
M  V30 36 H 5.2478 -0.336 -1.9076 0
M  V30 37 H 3.438 -2.4521 1.8436 0
M  V30 38 H 3.8047 -4.1536 1.5167 0
M  V30 39 H 2.1289 -3.5957 1.3857 0
M  V30 40 H -1.0939 -3.3444 -1.1273 0
M  V30 41 H -0.4532 -4.8922 -1.6908 0
M  V30 42 H -0.3547 -3.4959 -2.7702 0
M  V30 43 H 0.2422 3.1104 0.2004 0
M  V30 44 H -1.0539 3.4393 1.3244 0
M  V30 45 H 1.0701 2.2647 2.2504 0
M  V30 46 H 0.582 0.8275 1.3609 0
M  V30 47 H -6.2379 -0.0823 -1.8256 0
M  V30 48 H -4.7023 -0.2321 -2.6859 0
M  V30 49 H -0.1103 0.5486 3.6248 0
M  V30 50 H -1.5677 0.7532 2.6734 0
M  V30 51 H -1.6503 4.1238 5.2454 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 26 28
M  V30 28 1 27 29
M  V30 29 3 29 30
M  V30 30 1 7 11
M  V30 31 2 18 19
M  V30 32 1 24 26
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 17 40
M  V30 43 1 17 41
M  V30 44 1 17 42
M  V30 45 1 20 43
M  V30 46 1 20 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 53 1 30 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448972

>  <DATABASE_ID>
DB02550

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

$$$$
DB02350
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 S 1.2249 1.7152 -0.6531 0
M  V30 2 O 0.9974 2.9824 -1.3101 0
M  V30 3 O 2.5657 1.1994 -0.4617 0
M  V30 4 N 0.3427 0.493 -1.4743 0
M  V30 5 C 0.4334 1.8077 0.9322 0
M  V30 6 C 0.5052 -0.9194 -0.9384 0 CFG=2
M  V30 7 C 0.3793 0.6141 -2.9552 0
M  V30 8 C -0.8077 2.4386 1.0329 0
M  V30 9 C 1.0699 1.3064 2.0707 0
M  V30 10 C 1.6258 -1.74 -1.6052 0
M  V30 11 C -0.8736 -1.6592 -0.8096 0
M  V30 12 C -0.9286 0.1519 -3.578 0
M  V30 13 C -1.428 2.5313 2.2796 0
M  V30 14 C 0.4401 1.4052 3.3161 0
M  V30 15 O 1.4566 -2.7888 -2.226 0
M  V30 16 N 2.8932 -1.2335 -1.4585 0
M  V30 17 S -1.8103 -2.209 -2.3176 0
M  V30 18 C -0.6865 -2.9459 0.0343 0
M  V30 19 C -1.8781 -0.7768 -0.0322 0
M  V30 20 C -1.0211 -1.3568 -3.7084 0
M  V30 21 C -0.8125 2.0143 3.4245 0
M  V30 22 O 3.9451 -1.9654 -2.0513 0
M  V30 23 O -1.5324 2.1712 4.5761 0
M  V30 24 C -0.9418 1.6937 5.7784 0
M  V30 25 H 0.8556 -0.8171 0.0989 0
M  V30 26 H 1.241 0.094 -3.3838 0
M  V30 27 H 0.494 1.6658 -3.2384 0
M  V30 28 H -1.2953 2.8541 0.1537 0
M  V30 29 H 2.0529 0.8454 2.0064 0
M  V30 30 H -0.9558 0.5636 -4.5959 0
M  V30 31 H -1.7957 0.5748 -3.0569 0
M  V30 32 H -2.3988 3.0155 2.3638 0
M  V30 33 H 0.956 1.0043 4.1829 0
M  V30 34 H 3.124 -0.3309 -1.0333 0
M  V30 35 H -1.6462 -3.4133 0.2886 0
M  V30 36 H -0.0822 -3.7013 -0.4776 0
M  V30 37 H -0.1879 -2.7188 0.9844 0
M  V30 38 H -2.8206 -1.3019 0.1688 0
M  V30 39 H -2.1261 0.1442 -0.5701 0
M  V30 40 H -1.4698 -0.499 0.9452 0
M  V30 41 H -1.6636 -1.5788 -4.5687 0
M  V30 42 H -0.0562 -1.8119 -3.9441 0
M  V30 43 H 3.4721 -2.7227 -2.4606 0
M  V30 44 H -0.7903 0.6101 5.7397 0
M  V30 45 H -1.6356 1.9039 6.5982 0
M  V30 46 H -0.0044 2.2173 5.9927 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 1 12 20
M  V30 20 2 13 21
M  V30 21 1 16 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 14 21
M  V30 25 1 17 20
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 16 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 22 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 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288814

>  <DATABASE_ID>
DB02350

>  <SMILES>
[H][C@@]1(N(CCCSC1(C)C)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

$$$$
DB02374
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0332 -1.9082 0.7152 0
M  V30 2 C 0.2069 -1.3933 0.2192 0 CFG=1
M  V30 3 C -0.1518 -0.565 -0.9683 0
M  V30 4 C 0.8995 -0.5673 1.3233 0 CFG=1
M  V30 5 N -0.5385 -1.004 -2.1498 0
M  V30 6 N -0.2128 0.8026 -0.9121 0
M  V30 7 O 2.2725 -0.3126 1.0062 0
M  V30 8 C 0.1711 0.774 1.543 0 CFG=1
M  V30 9 C -0.8172 0.1229 -2.8824 0
M  V30 10 C -0.6215 1.258 -2.1306 0
M  V30 11 C 0.1198 1.6024 0.2517 0
M  V30 12 O -1.1498 0.5861 2.0669 0
M  V30 13 H -1.4691 -2.3085 -0.0653 0
M  V30 14 H 0.8385 -2.2342 -0.086 0
M  V30 15 H 0.8726 -1.1347 2.2619 0
M  V30 16 H 2.7336 -1.1707 0.9807 0
M  V30 17 H 0.7137 1.3636 2.291 0
M  V30 18 H -1.1491 0.0575 -3.9106 0
M  V30 19 H -0.7406 2.3084 -2.3564 0
M  V30 20 H -0.6319 2.3957 0.326 0
M  V30 21 H 1.0978 2.0493 0.0405 0
M  V30 22 H -1.513 -0.2472 1.6986 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 8 11
M  V30 13 2 9 10
M  V30 14 1 1 13
M  V30 15 1 2 14
M  V30 16 1 4 15
M  V30 17 1 7 16
M  V30 18 1 8 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445615

>  <DATABASE_ID>
DB02374

>  <SMILES>
[H][C@@]1(O)CN2C=CN=C2[C@]([H])(O)[C@@]1([H])O

$$$$
DB02019
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 1.2088 -2.0154 -0.4028 0
M  V30 2 C 0.8564 -1.0743 0.3036 0
M  V30 3 C -0.328 -0.2942 -0.1329 0
M  V30 4 C 1.5655 -0.6963 1.5588 0
M  V30 5 C -0.8905 -0.5031 -1.4067 0
M  V30 6 C -0.886 0.6586 0.7255 0
M  V30 7 C 2.8044 -1.259 1.9103 0
M  V30 8 C 0.978 0.2542 2.4106 0
M  V30 9 O -0.3841 -1.4289 -2.2856 0
M  V30 10 C -2.0019 0.2344 -1.8363 0
M  V30 11 C -2.003 1.3938 0.296 0
M  V30 12 C -0.3546 0.8861 2.1115 0
M  V30 13 O 3.4236 -2.1633 1.0946 0
M  V30 14 C 3.4435 -0.8933 3.098 0
M  V30 15 C 1.6289 0.6084 3.6063 0
M  V30 16 C -2.5495 1.1899 -0.9723 0
M  V30 17 C -2.5825 0.0309 -3.2158 0
M  V30 18 C 2.8536 0.039 3.9463 0
M  V30 19 C -1.7705 0.6863 -4.305 0
M  V30 20 O -0.9855 1.6153 -4.2029 0
M  V30 21 O -2.0524 0.1776 -5.5249 0
M  V30 22 H 0.3544 -1.8961 -1.828 0
M  V30 23 H -2.4552 2.1379 0.9498 0
M  V30 24 H -1.088 0.4963 2.829 0
M  V30 25 H -0.2612 1.9689 2.2676 0
M  V30 26 H 4.2438 -2.4794 1.503 0
M  V30 27 H 4.4021 -1.3229 3.3742 0
M  V30 28 H 1.1792 1.3349 4.2815 0
M  V30 29 H -3.4056 1.7859 -1.2826 0
M  V30 30 H -2.6607 -1.0438 -3.418 0
M  V30 31 H -3.5987 0.4397 -3.264 0
M  V30 32 H 3.3486 0.3236 4.8717 0
M  V30 33 H -1.455 0.6755 -6.1211 0
M  V30 END ATOM
M  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 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 14 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 8 12
M  V30 22 1 11 16
M  V30 23 1 15 18
M  V30 24 1 9 22
M  V30 25 1 11 23
M  V30 26 1 12 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 17 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 21 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4471188

>  <DATABASE_ID>
DB02019

>  <SMILES>
OC(=O)CC1=C(O)C2=C(CC3=C(C(O)=CC=C3)C2=O)C=C1

$$$$
DB02331
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 0.4939 -2.2242 -4.7825 0
M  V30 2 C 0.1306 -0.5417 -4.861 0
M  V30 3 C 0.7411 0.3951 -4.0231 0
M  V30 4 C -0.8258 -0.1187 -5.7878 0
M  V30 5 C 1.7761 0.0218 -3.0455 0
M  V30 6 C 0.4233 1.7563 -4.1286 0
M  V30 7 C -1.1529 1.2347 -5.8781 0
M  V30 8 O 2.9413 0.0538 -3.4322 0
M  V30 9 N 1.4012 -0.2377 -1.7295 0
M  V30 10 C -0.5318 2.1745 -5.0553 0
M  V30 11 Cl -2.3319 1.7514 -7.0194 0
M  V30 12 C 2.4775 -0.4224 -0.7207 0 CFG=2
M  V30 13 C 0.0194 -0.4765 -1.2994 0
M  V30 14 C 3.3135 0.8677 -0.6243 0
M  V30 15 C 3.3398 -1.6828 -0.9397 0
M  V30 16 C -0.4152 0.5178 -0.2635 0
M  V30 17 O 2.9231 2.0082 -0.8398 0
M  V30 18 O 4.5667 0.6827 -0.1598 0
M  V30 19 C 2.5517 -2.9716 -0.8578 0
M  V30 20 S -1.2228 -0.0314 1.1453 0
M  V30 21 C -0.287 1.892 -0.2568 0
M  V30 22 C 2.0238 -3.4127 0.3642 0
M  V30 23 C 2.3342 -3.74 -2.0077 0
M  V30 24 C -1.3834 1.5526 1.7774 0
M  V30 25 C -0.8368 2.4851 0.9179 0
M  V30 26 C 1.2778 -4.5905 0.4282 0
M  V30 27 C 1.5876 -4.917 -1.9419 0
M  V30 28 C -2.0186 1.7884 3.0481 0
M  V30 29 C 1.0576 -5.3408 -0.725 0
M  V30 30 O -2.5305 0.7782 3.8271 0
M  V30 31 C -2.23 2.9941 3.7032 0
M  V30 32 C -3.0545 1.3344 4.95 0
M  V30 33 C -2.8945 2.7112 4.9249 0
M  V30 34 C -3.6679 0.6367 5.9876 0
M  V30 35 C -3.3768 3.4654 6.0089 0
M  V30 36 C -4.1421 1.4022 7.0582 0
M  V30 37 C -4.0 2.7926 7.0705 0
M  V30 38 H -1.3127 -0.8398 -6.4398 0
M  V30 39 H 0.9295 2.4863 -3.4994 0
M  V30 40 H -0.7798 3.2303 -5.1373 0
M  V30 41 H 2.0028 -0.5066 0.2652 0
M  V30 42 H -0.0285 -1.5031 -0.9206 0
M  V30 43 H -0.6775 -0.4258 -2.1396 0
M  V30 44 H 4.1259 -1.7405 -0.175 0
M  V30 45 H 3.8778 -1.6327 -1.8932 0
M  V30 46 H 4.9514 1.5844 -0.1724 0
M  V30 47 H 0.1999 2.4523 -1.0457 0
M  V30 48 H 2.1894 -2.8431 1.276 0
M  V30 49 H 2.7433 -3.4229 -2.965 0
M  V30 50 H -0.8208 3.5503 1.1131 0
M  V30 51 H 0.87 -4.924 1.379 0
M  V30 52 H 1.4212 -5.5025 -2.8424 0
M  V30 53 H 0.4777 -6.2585 -0.6749 0
M  V30 54 H -1.9385 3.97 3.3429 0
M  V30 55 H -3.7688 -0.4412 5.9598 0
M  V30 56 H -3.2719 4.546 6.029 0
M  V30 57 H -4.6296 0.9049 7.8943 0
M  V30 58 H -4.3784 3.3633 7.9164 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 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 7 10
M  V30 38 2 24 25
M  V30 39 1 27 29
M  V30 40 2 32 33
M  V30 41 1 36 37
M  V30 42 1 4 38
M  V30 43 1 6 39
M  V30 44 1 10 40
M  V30 45 1 12 41
M  V30 46 1 13 42
M  V30 47 1 13 43
M  V30 48 1 15 44
M  V30 49 1 15 45
M  V30 50 1 18 46
M  V30 51 1 21 47
M  V30 52 1 22 48
M  V30 53 1 23 49
M  V30 54 1 25 50
M  V30 55 1 26 51
M  V30 56 1 27 52
M  V30 57 1 29 53
M  V30 58 1 31 54
M  V30 59 1 34 55
M  V30 60 1 35 56
M  V30 61 1 36 57
M  V30 62 1 37 58
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
>  <Molecule Name>
447369

>  <DATABASE_ID>
DB02331

>  <SMILES>
[H][C@@](CC1=CC=CC=C1)(N(CC1=CC=C(S1)C1=CC2=CC=CC=C2O1)C(=O)C1=C(Cl)C=C(Cl)C=C1)C(O)=O

$$$$
DB01734
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 -0.9595 1.9998 2.4001 0
M  V30 2 C -1.401 1.6275 1.3281 0
M  V30 3 O -2.6638 1.9102 0.9551 0
M  V30 4 C -0.6745 0.8528 0.2921 0
M  V30 5 C 0.3627 -0.0319 0.6291 0
M  V30 6 C -0.9682 1.0916 -1.0608 0
M  V30 7 N 0.7084 -0.3668 1.9496 0
M  V30 8 C 1.122 -0.6278 -0.3863 0
M  V30 9 C -0.2277 0.4759 -2.0821 0
M  V30 10 C -0.2002 -0.8353 2.8846 0
M  V30 11 C 0.8354 -0.3894 -1.7407 0
M  V30 12 C -0.5153 0.7108 -3.4363 0
M  V30 13 O -1.3831 -1.076 2.695 0
M  V30 14 C 0.4676 -1.0786 4.2611 0
M  V30 15 C 1.581 -0.997 -2.7641 0
M  V30 16 C 0.235 0.0989 -4.4413 0
M  V30 17 O 1.671 -0.9841 4.4333 0
M  V30 18 O -0.3799 -1.4117 5.2372 0
M  V30 19 C 1.2821 -0.7537 -4.1056 0
M  V30 20 H -3.0474 2.3436 1.7459 0
M  V30 21 H -1.7701 1.7806 -1.3208 0
M  V30 22 H 1.6848 -0.3352 2.2293 0
M  V30 23 H 1.9299 -1.3078 -0.1233 0
M  V30 24 H -1.3304 1.3737 -3.7198 0
M  V30 25 H 2.4024 -1.6689 -2.5243 0
M  V30 26 H 3.0E-4 0.2883 -5.4857 0
M  V30 27 H 0.1728 -1.5222 6.0357 0
M  V30 28 H 1.8664 -1.2317 -4.8879 0
M  V30 END ATOM
M  V30 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 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 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 9 11
M  V30 20 2 16 19
M  V30 21 1 3 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 12 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 28 1 18 27
M  V30 29 1 19 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1628

>  <DATABASE_ID>
DB01734

>  <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CC=C2)C=C1C(O)=O

$$$$
DB02375
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 1.6051 -3.4535 -0.4813 0
M  V30 2 C 0.9515 -2.4224 -0.5827 0
M  V30 3 C 1.2109 -1.2691 0.3347 0
M  V30 4 C -0.1227 -2.2426 -1.5894 0
M  V30 5 O 2.2324 -1.4094 1.2605 0
M  V30 6 C 0.432 -0.1768 0.2217 0
M  V30 7 C -0.8416 -1.0452 -1.5724 0
M  V30 8 C -0.45 -3.2123 -2.5488 0
M  V30 9 O -0.6047 -0.0343 -0.6771 0
M  V30 10 C 0.5892 1.0031 1.0852 0
M  V30 11 C -1.8701 -0.809 -2.4905 0
M  V30 12 O 0.2243 -4.3976 -2.6109 0
M  V30 13 C -1.477 -2.9818 -3.4684 0
M  V30 14 C 1.6714 1.8782 0.9001 0
M  V30 15 C -0.3515 1.2544 2.1004 0
M  V30 16 C -2.1774 -1.7821 -3.4315 0
M  V30 17 C 1.8072 2.9827 1.7306 0
M  V30 18 C -0.1958 2.3685 2.92 0
M  V30 19 O -3.1691 -1.5996 -4.3482 0
M  V30 20 O 2.8634 3.8272 1.5525 0
M  V30 21 C 0.8807 3.2276 2.7348 0
M  V30 22 O -1.0754 2.66 3.9247 0
M  V30 23 O 1.044 4.3237 3.5372 0
M  V30 24 H 2.3139 -0.5994 1.7885 0
M  V30 25 H -2.412 0.1311 -2.4559 0
M  V30 26 H -0.1212 -4.9493 -3.3301 0
M  V30 27 H -1.7407 -3.723 -4.217 0
M  V30 28 H 2.4033 1.7091 0.1138 0
M  V30 29 H -1.19 0.577 2.2374 0
M  V30 30 H -3.5589 -0.7172 -4.2284 0
M  V30 31 H 2.7481 4.5194 2.2352 0
M  V30 32 H -1.7687 1.9767 3.9382 0
M  V30 33 H 0.2844 4.2881 4.1547 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 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 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 24 1 13 16
M  V30 25 1 18 21
M  V30 26 1 5 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 15 29
M  V30 32 1 19 30
M  V30 33 1 20 31
M  V30 34 1 22 32
M  V30 35 1 23 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281672

>  <DATABASE_ID>
DB02375

>  <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

$$$$
DB02279
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 2.9399 1.2705 -0.1587 0
M  V30 2 C 2.3284 0.9743 0.8478 0
M  V30 3 O 2.3341 1.7222 1.9569 0
M  V30 4 C 1.4505 -0.2618 0.9928 0
M  V30 5 O 1.801 -1.1459 1.7663 0
M  V30 6 C 0.1962 -0.3584 0.2024 0
M  V30 7 C -0.6208 -1.4827 0.3882 0
M  V30 8 C -0.1926 0.6315 -0.7087 0
M  V30 9 C -1.8121 -1.6149 -0.3271 0
M  V30 10 C -1.386 0.4941 -1.4232 0
M  V30 11 C -2.1938 -0.6262 -1.2318 0
M  V30 12 H 2.967 2.4452 1.771 0
M  V30 13 H -0.3334 -2.2619 1.0926 0
M  V30 14 H 0.414 1.5148 -0.8901 0
M  V30 15 H -2.4406 -2.4896 -0.178 0
M  V30 16 H -1.6852 1.2617 -2.1334 0
M  V30 17 H -3.1211 -0.73 -1.7904 0
M  V30 END ATOM
M  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 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 3 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 17 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11915

>  <DATABASE_ID>
DB02279

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

$$$$
DB02248
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 S 1.0597 -1.5491 -2.0387 0
M  V30 2 O 2.4658 -1.5638 -2.3677 0
M  V30 3 O 0.1246 -2.4867 -2.6223 0
M  V30 4 O 0.4785 -0.0912 -2.4263 0
M  V30 5 C 0.8217 -1.5036 -0.2058 0 CFG=2
M  V30 6 N -0.5651 -1.4382 0.318 0
M  V30 7 C 1.5139 -0.293 0.4179 0
M  V30 8 C -0.9043 -0.0042 0.4111 0 CFG=2
M  V30 9 C 0.388 0.5989 0.9648 0 CFG=2
M  V30 10 C -2.1458 0.1703 1.2922 0
M  V30 11 C 0.5855 2.0601 0.5732 0
M  V30 12 O -3.1126 -0.5773 1.3302 0
M  V30 13 O -2.1581 1.3085 2.0115 0
M  V30 14 H -0.1562 -0.2144 -3.1655 0
M  V30 15 H 1.2872 -2.4337 0.1395 0
M  V30 16 H -1.2147 -1.9271 -0.3018 0
M  V30 17 H 2.146 -0.6129 1.2555 0
M  V30 18 H 2.1598 0.2402 -0.287 0
M  V30 19 H -1.1513 0.4006 -0.5761 0
M  V30 20 H 0.3973 0.5346 2.0617 0
M  V30 21 H 1.5382 2.4356 0.9616 0
M  V30 22 H 0.5941 2.184 -0.5148 0
M  V30 23 H -0.2107 2.6928 0.9758 0
M  V30 24 H -3.0095 1.2654 2.4965 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 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 2 10 12
M  V30 12 1 10 13
M  V30 13 1 8 9
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287761

>  <DATABASE_ID>
DB02248

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

$$$$
DB01930
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 -0.7819 2.8172 1.1731 0
M  V30 2 C -1.1865 1.6264 0.9779 0
M  V30 3 O -2.3508 1.1815 0.8167 0 CHG=-1
M  V30 4 C -0.0062 0.5905 0.9718 0 CFG=2
M  V30 5 O 1.2399 1.3594 0.9554 0
M  V30 6 C 0.0446 -0.481 -0.1479 0
M  V30 7 C 0.1456 0.1933 -1.5354 0
M  V30 8 C -1.1997 -1.3886 -0.125 0
M  V30 9 C 1.2795 -1.3863 0.0758 0
M  V30 10 O 1.38 0.886 -1.7127 0
M  V30 11 H -0.0362 0.0965 1.9513 0
M  V30 12 H 0.9082 2.2697 1.1795 0
M  V30 13 H 0.082 -0.5545 -2.3335 0
M  V30 14 H -0.6693 0.9074 -1.6943 0
M  V30 15 H -1.065 -2.2554 -0.783 0
M  V30 16 H -2.0963 -0.8709 -0.4775 0
M  V30 17 H -1.3947 -1.7681 0.8839 0
M  V30 18 H 2.2181 -0.8226 0.073 0
M  V30 19 H 1.2115 -1.9071 1.0379 0
M  V30 20 H 1.3554 -2.1478 -0.7088 0
M  V30 21 H 1.5555 1.3199 -0.8473 0
M  V30 END ATOM
M  V30 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 6 9
M  V30 9 1 7 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 9 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
>  <Molecule Name>
5289105

>  <DATABASE_ID>
DB01930

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

$$$$
DB01997
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 Br 1.919 1.6685 -3.0885 0
M  V30 2 C 0.6152 0.8005 -2.0242 0
M  V30 3 N -0.6052 0.3875 -2.4658 0
M  V30 4 C 0.6571 0.454 -0.7037 0
M  V30 5 N -1.3694 -0.1948 -1.5213 0
M  V30 6 C -0.6118 -0.1917 -0.4073 0
M  V30 7 C 1.7062 0.6779 0.1922 0
M  V30 8 C -0.8334 -0.654 0.9008 0
M  V30 9 C 1.4137 0.2046 1.4919 0
M  V30 10 N -2.0666 -1.2953 1.249 0 CHG=1
M  V30 11 C 0.1907 -0.4365 1.847 0
M  V30 12 O -2.4228 -2.2731 0.5794 0
M  V30 13 O -2.6545 -0.8599 2.25 0 CHG=-1
M  V30 14 H -0.9839 0.4782 -3.4021 0
M  V30 15 H 2.6429 1.1632 -0.0518 0
M  V30 16 H 2.1676 0.3392 2.2701 0
M  V30 17 H 0.0514 -0.7655 2.8769 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 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 2 5 6
M  V30 14 1 9 11
M  V30 15 1 3 14
M  V30 16 1 7 15
M  V30 17 1 9 16
M  V30 18 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1649

>  <DATABASE_ID>
DB01997

>  <SMILES>
BrC1=NNC2=C1C=CC=C2N(=O)=O

$$$$
DB01765
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.986 2.0168 1.7746 0
M  V30 2 C 2.1897 1.3985 1.0761 0
M  V30 3 N 1.4284 0.3747 1.5871 0
M  V30 4 C 2.0233 1.7072 -0.3699 0
M  V30 5 C 0.4604 -0.2483 0.8316 0
M  V30 6 C 1.0548 1.0435 -1.142 0
M  V30 7 C 2.8872 2.634 -0.9674 0
M  V30 8 N 0.1981 0.1339 -0.469 0
M  V30 9 C -0.3732 -1.2858 1.1871 0
M  V30 10 C 1.0211 1.247 -2.5241 0
M  V30 11 C 2.811 2.8728 -2.3383 0
M  V30 12 C -0.9821 -0.4842 -0.8757 0
M  V30 13 C -1.3052 -1.4302 0.1129 0
M  V30 14 C -0.3448 -2.0634 2.462 0
M  V30 15 C 1.8908 2.1701 -3.1149 0
M  V30 16 C -1.8199 -0.307 -1.9955 0
M  V30 17 C -2.4308 -2.2631 -0.0752 0
M  V30 18 C -0.8436 -1.2555 3.631 0
M  V30 19 C -2.9337 -1.1385 -2.1501 0
M  V30 20 C -3.2292 -2.1155 -1.2108 0
M  V30 21 O -1.9702 -1.2745 4.0998 0
M  V30 22 O 0.1035 -0.4472 4.1582 0
M  V30 23 H 1.5179 0.1751 2.5794 0
M  V30 24 H 3.6315 3.156 -0.3689 0
M  V30 25 H 0.368 0.6839 -3.1794 0
M  V30 26 H 3.4863 3.5867 -2.8039 0
M  V30 27 H -0.957 -2.9694 2.393 0
M  V30 28 H 0.6727 -2.4092 2.6805 0
M  V30 29 H 1.8587 2.3314 -4.1905 0
M  V30 30 H -1.648 0.4728 -2.7282 0
M  V30 31 H -2.7011 -3.0031 0.6736 0
M  V30 32 H -3.5819 -1.0099 -3.0143 0
M  V30 33 H -4.101 -2.7514 -1.3433 0
M  V30 34 H -0.3696 0.0258 4.877 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 11 15
M  V30 24 2 12 13
M  V30 25 1 19 20
M  V30 26 1 3 23
M  V30 27 1 7 24
M  V30 28 1 10 25
M  V30 29 1 11 26
M  V30 30 1 14 27
M  V30 31 1 14 28
M  V30 32 1 15 29
M  V30 33 1 16 30
M  V30 34 1 17 31
M  V30 35 1 19 32
M  V30 36 1 20 33
M  V30 37 1 22 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447682

>  <DATABASE_ID>
DB01765

>  <SMILES>
OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2

$$$$
DB02179
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 F -0.8873 1.2908 -4.1999 0
M  V30 2 C -0.3588 0.7984 -3.0406 0
M  V30 3 F 0.4548 1.7858 -2.5706 0
M  V30 4 F 0.4626 -0.2198 -3.4204 0
M  V30 5 C -1.4079 0.3631 -2.049 0
M  V30 6 C -1.0986 0.172 -0.6876 0
M  V30 7 C -2.7121 0.0895 -2.5119 0
M  V30 8 N 0.2029 0.4033 -0.202 0
M  V30 9 C -2.1138 -0.287 0.1691 0
M  V30 10 C -3.7032 -0.3588 -1.6418 0
M  V30 11 C 0.9583 -0.2375 0.8079 0
M  V30 12 C -3.4035 -0.5461 -0.299 0
M  V30 13 C 2.0028 0.4326 1.4881 0
M  V30 14 C 0.6742 -1.5617 1.1858 0
M  V30 15 C 2.3607 1.8275 1.1144 0
M  V30 16 C 2.7149 -0.2175 2.5128 0
M  V30 17 C 1.3874 -2.2012 2.2034 0
M  V30 18 O 1.9132 2.45 0.1671 0
M  V30 19 O 3.263 2.3883 1.9408 0
M  V30 20 C 2.4048 -1.5287 2.8695 0
M  V30 21 H -2.9573 0.2235 -3.5651 0
M  V30 22 H 0.6532 1.2504 -0.572 0
M  V30 23 H -1.9127 -0.4197 1.23 0
M  V30 24 H -4.7051 -0.562 -2.0118 0
M  V30 25 H -4.171 -0.8905 0.3894 0
M  V30 26 H -0.0975 -2.1256 0.6668 0
M  V30 27 H 3.5197 0.2908 3.0391 0
M  V30 28 H 1.1478 -3.2283 2.4681 0
M  V30 29 H 3.3922 3.2879 1.5732 0
M  V30 30 H 2.9616 -2.025 3.6604 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 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 2 16 20
M  V30 20 1 10 12
M  V30 21 1 17 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 19 29
M  V30 31 1 20 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445155

>  <DATABASE_ID>
DB02179

>  <SMILES>
OC(=O)C1=CC=CC=C1NC1=C(C=CC=C1)C(F)(F)F

$$$$
DB01731
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 1.7926 -4.8129 -4.3227 0
M  V30 2 C 1.5336 -3.4061 -3.0837 0
M  V30 3 C 1.3438 -2.1048 -3.5553 0
M  V30 4 C 1.5294 -3.6838 -1.7216 0
M  V30 5 C 1.1484 -1.0574 -2.6293 0
M  V30 6 C 1.3404 -2.6604 -0.7883 0
M  V30 7 C 1.1579 -1.3511 -1.2647 0
M  V30 8 C 0.9159 0.3463 -2.7682 0
M  V30 9 N 0.958 -0.1602 -0.5934 0
M  V30 10 C 0.7928 0.8849 -1.4855 0
M  V30 11 C 0.7952 1.2024 -3.884 0
M  V30 12 C 0.9517 -0.0118 0.8598 0
M  V30 13 C 0.5469 2.2533 -1.2755 0
M  V30 14 C 0.5534 2.5624 -3.6779 0
M  V30 15 C -0.4495 -0.1845 1.4542 0 CFG=1
M  V30 16 C 0.4297 3.0831 -2.3948 0
M  V30 17 Br 0.3897 3.7128 -5.1712 0
M  V30 18 O -0.6899 -1.572 1.7331 0
M  V30 19 C -0.5819 0.5974 2.7804 0
M  V30 20 N -1.8516 0.2899 3.4804 0
M  V30 21 C -3.0061 0.8875 2.7998 0
M  V30 22 C -1.7917 0.7856 4.8603 0
M  V30 23 H 1.3406 -1.8951 -4.6202 0
M  V30 24 H 1.6677 -4.7017 -1.3657 0
M  V30 25 H 1.3209 -2.8856 0.2741 0
M  V30 26 H 0.8881 0.8 -4.8879 0
M  V30 27 H 1.3564 0.9836 1.0733 0
M  V30 28 H 1.6586 -0.741 1.2708 0
M  V30 29 H 0.4484 2.6709 -0.279 0
M  V30 30 H -1.2127 0.1462 0.7416 0
M  V30 31 H 0.2409 4.144 -2.2491 0
M  V30 32 H -1.4182 -1.5709 2.3896 0
M  V30 33 H -0.4711 1.6752 2.6071 0
M  V30 34 H 0.2475 0.2814 3.4273 0
M  V30 35 H -3.142 0.4621 1.8011 0
M  V30 36 H -2.9121 1.9753 2.7054 0
M  V30 37 H -3.9292 0.6695 3.3491 0
M  V30 38 H -1.6488 1.8715 4.903 0
M  V30 39 H -0.9715 0.3065 5.4062 0
M  V30 40 H -2.7118 0.5354 5.4001 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 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 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 6 7
M  V30 23 1 9 10
M  V30 24 1 14 16
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 11 26
M  V30 29 1 12 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 19 34
M  V30 37 1 21 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448668

>  <DATABASE_ID>
DB01731

>  <SMILES>
CN(C)C[C@H](O)CN1C2=CC=C(Br)C=C2C2=C1C=CC(Br)=C2

$$$$
DB01760
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 -0.078 -0.9365 1.7175 0
M  V30 2 C -0.5351 0.132 0.973 0
M  V30 3 C -0.6977 -1.042 2.9949 0
M  V30 4 N -1.4918 0.938 1.4962 0
M  V30 5 C 0.0032 0.3342 -0.3049 0
M  V30 6 C -1.902 1.9483 0.699 0
M  V30 7 N -0.4359 1.3536 -1.0979 0
M  V30 8 C 1.0492 -0.5982 -0.883 0
M  V30 9 C -1.3886 2.1513 -0.5682 0
M  V30 10 C 2.1252 0.1652 -1.6616 0
M  V30 11 C 0.3828 -1.6456 -1.7753 0
M  V30 12 H -1.7758 -1.2129 2.9007 0
M  V30 13 H -0.2675 -1.9111 3.5023 0
M  V30 14 H -0.4897 -0.1609 3.6119 0
M  V30 15 H -2.6663 2.598 1.1099 0
M  V30 16 H 1.567 -1.1179 -0.0677 0
M  V30 17 H -1.7317 2.9649 -1.1968 0
M  V30 18 H 1.713 0.667 -2.5443 0
M  V30 19 H 2.5966 0.928 -1.0318 0
M  V30 20 H 2.9094 -0.5183 -2.0046 0
M  V30 21 H -0.1343 -1.1822 -2.6233 0
M  V30 22 H 1.1256 -2.3446 -2.1744 0
M  V30 23 H -0.3566 -2.2278 -1.2139 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 8 11
M  V30 11 1 7 9
M  V30 12 1 3 12
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
33166

>  <DATABASE_ID>
DB01760

>  <SMILES>
COC1=NC=CN=C1C(C)C

$$$$
DB02544
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 Br 10.0349 1.0484 6.4654 0
M  V30 2 C 8.4737 0.2602 5.7485 0
M  V30 3 C 7.2656 0.9542 5.7938 0
M  V30 4 C 8.5381 -1.0119 5.1839 0
M  V30 5 C 6.1105 0.3717 5.264 0
M  V30 6 C 7.3827 -1.5934 4.6549 0
M  V30 7 C 6.1622 -0.9028 4.6823 0
M  V30 8 C 4.9555 -1.5213 4.1234 0
M  V30 9 N 4.6349 -2.7603 4.507 0
M  V30 10 C 4.0528 -0.9108 3.1582 0
M  V30 11 S 3.2335 -3.2209 3.7751 0
M  V30 12 C 2.9995 -1.7814 2.8711 0
M  V30 13 C 4.0663 0.3379 2.4903 0
M  V30 14 C 1.9616 -1.4578 1.9748 0
M  V30 15 C 3.0404 0.6683 1.5966 0
M  V30 16 C 1.9953 -0.2147 1.3402 0
M  V30 17 O 1.0693 0.2507 0.4462 0
M  V30 18 C -0.0316 -0.605 0.1385 0
M  V30 19 C -0.9237 0.1222 -0.8643 0
M  V30 20 C -2.1343 -0.7217 -1.2577 0
M  V30 21 C -3.0239 0.0152 -2.2607 0
M  V30 22 C -4.2368 -0.833 -2.6546 0
M  V30 23 C -5.1175 -0.162 -3.7215 0
M  V30 24 N -5.6401 1.1629 -3.3354 0
M  V30 25 C -6.2697 1.8381 -4.4827 0
M  V30 26 C -6.6125 1.0528 -2.2436 0
M  V30 27 C -5.2485 2.3263 -5.4703 0
M  V30 28 C -5.2593 2.0465 -6.7805 0
M  V30 29 H 7.2101 1.9419 6.2441 0
M  V30 30 H 9.4755 -1.5607 5.1536 0
M  V30 31 H 5.1699 0.9147 5.3249 0
M  V30 32 H 7.4368 -2.5906 4.2219 0
M  V30 33 H 4.8732 1.0468 2.6578 0
M  V30 34 H 1.1715 -2.1778 1.7989 0
M  V30 35 H 3.0636 1.6322 1.0917 0
M  V30 36 H -0.6055 -0.8207 1.0478 0
M  V30 37 H 0.3319 -1.5388 -0.3066 0
M  V30 38 H -1.25 1.0772 -0.4334 0
M  V30 39 H -0.3349 0.3797 -1.7536 0
M  V30 40 H -2.7173 -0.9679 -0.3619 0
M  V30 41 H -1.795 -1.6691 -1.6936 0
M  V30 42 H -2.4413 0.2604 -3.1569 0
M  V30 43 H -3.3554 0.9626 -1.8199 0
M  V30 44 H -3.8864 -1.791 -3.0594 0
M  V30 45 H -4.8278 -1.078 -1.765 0
M  V30 46 H -4.498 -0.0719 -4.6221 0
M  V30 47 H -5.9422 -0.839 -3.9808 0
M  V30 48 H -6.8026 2.733 -4.1349 0
M  V30 49 H -7.0171 1.1914 -4.9605 0
M  V30 50 H -6.9971 2.0417 -1.968 0
M  V30 51 H -7.4639 0.417 -2.5116 0
M  V30 52 H -6.15 0.6527 -1.3362 0
M  V30 53 H -4.4574 2.9561 -5.069 0
M  V30 54 H -6.0291 1.4241 -7.2249 0
M  V30 55 H -4.4868 2.4372 -7.4354 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 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 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 24 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 6 7
M  V30 29 1 11 12
M  V30 30 1 15 16
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 27 53
M  V30 56 1 28 54
M  V30 57 1 28 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445992

>  <DATABASE_ID>
DB02544

>  <SMILES>
CN(CCCCCCOC1=CC=C2C(SN=C2C2=CC=C(Br)C=C2)=C1)CC=C

$$$$
DB01938
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1585 1.1099 1.4272 0
M  V30 2 C 1.1232 0.7764 0.7437 0
M  V30 3 N 1.0911 0.362 -0.5764 0
M  V30 4 C 2.5752 0.7991 1.2884 0 CFG=2
M  V30 5 C -0.0222 0.2519 -1.4247 0
M  V30 6 N 3.3555 -0.3181 0.6844 0
M  V30 7 C 2.62 0.8183 2.829 0
M  V30 8 C -1.2546 0.8541 -1.1619 0
M  V30 9 C 0.1395 -0.4814 -2.6025 0
M  V30 10 C 2.1294 -0.4408 3.4635 0
M  V30 11 C -2.3332 0.7187 -2.0558 0
M  V30 12 C -0.9213 -0.6259 -3.5009 0
M  V30 13 N 0.7949 -0.7686 3.5294 0
M  V30 14 C 2.7762 -1.4841 4.0884 0
M  V30 15 C -2.1643 -0.0326 -3.2403 0
M  V30 16 C -3.5775 1.3172 -1.7971 0
M  V30 17 C 0.7001 -1.9824 4.1454 0
M  V30 18 N 1.8814 -2.4394 4.493 0
M  V30 19 C -3.2419 -0.1668 -4.1311 0
M  V30 20 C -4.6394 1.1752 -2.692 0
M  V30 21 C -4.4719 0.4336 -3.8576 0
M  V30 22 H 1.9865 0.0054 -0.9085 0
M  V30 23 H 3.015 1.7358 0.9228 0
M  V30 24 H 2.9867 -1.1956 1.0687 0
M  V30 25 H 4.3093 -0.2721 1.0488 0
M  V30 26 H 3.6542 0.9957 3.152 0
M  V30 27 H 2.0316 1.6634 3.2092 0
M  V30 28 H -1.3964 1.4484 -0.2639 0
M  V30 29 H 1.0891 -0.9562 -2.8356 0
M  V30 30 H -0.7682 -1.207 -4.4074 0
M  V30 31 H 0.0275 -0.2226 3.1489 0
M  V30 32 H 3.838 -1.6044 4.2624 0
M  V30 33 H -3.728 1.9001 -0.8907 0
M  V30 34 H -0.2474 -2.4782 4.3091 0
M  V30 35 H -3.1301 -0.7418 -5.0475 0
M  V30 36 H -5.5964 1.6438 -2.4771 0
M  V30 37 H -5.298 0.322 -4.5551 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 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 2 11 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 1 19 21
M  V30 21 1 12 15
M  V30 22 2 17 18
M  V30 23 2 20 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6541406

>  <DATABASE_ID>
DB01938

>  <SMILES>
[H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1

$$$$
DB02428
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.7976 1.5979 -2.7976 0
M  V30 2 C -2.1157 0.6378 -2.4789 0
M  V30 3 O -2.131 -0.4952 -3.2081 0
M  V30 4 C -1.208 0.5741 -1.295 0
M  V30 5 N -0.5168 -0.5759 -1.0834 0
M  V30 6 C -1.115 1.6879 -0.472 0
M  V30 7 C 0.2994 -0.6336 -0.019 0
M  V30 8 C -0.2676 1.6206 0.6281 0
M  V30 9 C 0.4591 0.4488 0.8742 0
M  V30 10 C 1.0191 -1.7955 0.2236 0
M  V30 11 C 1.327 0.3368 1.9744 0
M  V30 12 C 1.8832 -1.9101 1.3168 0
M  V30 13 C 2.037 -0.8419 2.1934 0
M  V30 14 H -2.7561 -0.3146 -3.9376 0
M  V30 15 H -1.6867 2.5869 -0.6797 0
M  V30 16 H -0.1781 2.4805 1.2874 0
M  V30 17 H 0.904 -2.6355 -0.4577 0
M  V30 18 H 1.454 1.167 2.6657 0
M  V30 19 H 2.4321 -2.8345 1.4779 0
M  V30 20 H 2.7076 -0.9261 3.0449 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 8 9
M  V30 14 2 12 13
M  V30 15 1 3 14
M  V30 16 1 6 15
M  V30 17 1 8 16
M  V30 18 1 10 17
M  V30 19 1 11 18
M  V30 20 1 12 19
M  V30 21 1 13 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7124

>  <DATABASE_ID>
DB02428

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

$$$$
DB02095
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 O -1.8553 -2.986 -1.2097 0
M  V30 2 C -1.2421 -2.0156 -0.8254 0
M  V30 3 N -1.6132 -1.0986 0.1385 0
M  V30 4 C 0.1505 -1.5414 -1.3286 0
M  V30 5 C -0.6359 -0.1212 0.2983 0
M  V30 6 O 0.8432 -2.0554 -2.1753 0
M  V30 7 C 0.4448 -0.334 -0.5541 0
M  V30 8 C -0.6606 0.9496 1.1658 0
M  V30 9 C 1.5435 0.5 -0.5852 0
M  V30 10 C 0.4428 1.8121 1.1543 0
M  V30 11 C 1.5339 1.5901 0.288 0
M  V30 12 H -2.4854 -1.1578 0.6428 0
M  V30 13 H -1.4953 1.1274 1.8348 0
M  V30 14 H 2.3739 0.314 -1.2581 0
M  V30 15 H 0.4617 2.6699 1.8248 0
M  V30 16 H 2.3776 2.2778 0.3017 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 2 5 7
M  V30 12 1 10 11
M  V30 13 1 3 12
M  V30 14 1 8 13
M  V30 15 1 9 14
M  V30 16 1 10 15
M  V30 17 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7054

>  <DATABASE_ID>
DB02095

>  <SMILES>
O=C1NC2=CC=CC=C2C1=O

$$$$
DB01973
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 0.0 -0.4836 -0.0805 0
M  V30 2 O -1.3144 -1.027 -0.3553 0
M  V30 3 O 1.1986 -1.2946 -0.1432 0
M  V30 4 O 0.2142 0.7811 -1.0881 0
M  V30 5 C -0.0282 0.4605 1.4428 0
M  V30 6 C 0.4507 0.4782 -2.4614 0
M  V30 7 C -0.2246 -0.474 2.6062 0
M  V30 8 C 0.4217 1.7746 -3.2735 0 CFG=2
M  V30 9 C -1.515 -0.7972 3.0507 0
M  V30 10 C 0.8794 -1.0467 3.2543 0
M  V30 11 N -0.9058 2.4377 -3.216 0
M  V30 12 C 0.7837 1.4457 -4.7169 0
M  V30 13 C -1.6954 -1.669 4.1254 0
M  V30 14 C 0.6954 -1.9181 4.3286 0
M  V30 15 O 0.0056 1.1775 -5.6196 0
M  V30 16 O 2.1142 1.4228 -4.9323 0
M  V30 17 C -0.5909 -2.2276 4.7648 0
M  V30 18 H -0.844 1.1873 1.3779 0
M  V30 19 H 0.9198 1.001 1.5259 0
M  V30 20 H -0.3109 -0.2223 -2.826 0
M  V30 21 H 1.4294 -0.0068 -2.5539 0
M  V30 22 H 1.1466 2.493 -2.8751 0
M  V30 23 H -2.3925 -0.3814 2.5585 0
M  V30 24 H 1.8929 -0.8278 2.9228 0
M  V30 25 H -1.2645 2.3698 -2.2637 0
M  V30 26 H -1.5576 1.9091 -3.8022 0
M  V30 27 H -2.6994 -1.9177 4.4603 0
M  V30 28 H 1.5568 -2.3611 4.8222 0
M  V30 29 H 2.1966 1.2187 -5.8883 0
M  V30 30 H -0.733 -2.91 5.5989 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 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 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 16 29
M  V30 30 1 17 30
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
>  <Molecule Name>
17754162

>  <DATABASE_ID>
DB01973

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

$$$$
DB01994
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 0.9555 -3.8263 -3.9061 0
M  V30 2 C 0.4359 -2.8522 -3.0024 0
M  V30 3 C 1.505 -1.8048 -2.6823 0
M  V30 4 N 0.9663 -0.6829 -1.9452 0
M  V30 5 C 0.669 -0.7543 -0.6025 0
M  V30 6 N 0.846 -1.908 0.091 0
M  V30 7 C 0.1704 0.3615 0.0983 0
M  V30 8 C 0.5477 -1.9312 1.4073 0
M  V30 9 N -0.1193 1.6493 -0.313 0
M  V30 10 C -0.0953 0.1899 1.448 0
M  V30 11 N 0.0695 -0.933 2.1727 0
M  V30 12 C -0.5544 2.2579 0.7722 0
M  V30 13 N -0.5601 1.4098 1.8799 0
M  V30 14 C -1.0018 3.5947 0.98 0
M  V30 15 C -0.976 1.8079 3.1507 0
M  V30 16 C -1.4046 3.9843 2.2056 0
M  V30 17 C -1.3966 3.0702 3.3379 0
M  V30 18 H 0.2527 -4.4861 -4.0349 0
M  V30 19 H 0.1019 -3.3667 -2.0961 0
M  V30 20 H -0.4347 -2.3824 -3.4724 0
M  V30 21 H 2.3501 -2.2654 -2.1559 0
M  V30 22 H 1.9222 -1.4317 -3.6256 0
M  V30 23 H 0.8248 0.2108 -2.401 0
M  V30 24 H 0.7149 -2.8788 1.9113 0
M  V30 25 H -1.0076 4.2763 0.1369 0
M  V30 26 H -0.9379 1.0649 3.938 0
M  V30 27 H -1.7477 5.0004 2.3781 0
M  V30 28 H -1.7292 3.427 4.307 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 1 7 9
M  V30 9 2 7 10
M  V30 10 2 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 2 14 16
M  V30 16 2 15 17
M  V30 17 1 10 11
M  V30 18 1 12 13
M  V30 19 1 16 17
M  V30 20 1 1 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 8 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1522

>  <DATABASE_ID>
DB01994

>  <SMILES>
OCCNC1=NC=NC2=C1N=C1C=CC=CN21

$$$$
DB02266
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 F 3.5512 1.0482 -2.9048 0
M  V30 2 C 2.3357 0.6586 -3.3787 0
M  V30 3 F 2.3514 -0.7041 -3.3736 0
M  V30 4 F 2.3136 1.0216 -4.6923 0
M  V30 5 C 1.1945 1.2365 -2.5815 0
M  V30 6 C 0.7978 0.6276 -1.3766 0
M  V30 7 C 0.5396 2.4012 -3.0026 0
M  V30 8 C -0.2391 1.1531 -0.5983 0
M  V30 9 C -0.4959 2.9365 -2.2406 0
M  V30 10 N -0.6912 0.552 0.5875 0
M  V30 11 C -0.8809 2.3138 -1.0513 0
M  V30 12 C -0.6431 -0.7718 1.0783 0
M  V30 13 C -0.6834 -1.038 2.4684 0
M  V30 14 C -0.5211 -1.8671 0.2073 0
M  V30 15 C -0.8556 0.0808 3.4341 0
M  V30 16 C -0.5839 -2.358 2.9446 0
M  V30 17 C -0.4252 -3.1766 0.6872 0
M  V30 18 O -1.164 1.2265 3.152 0
M  V30 19 O -0.6335 -0.2795 4.7116 0
M  V30 20 C -0.4506 -3.4221 2.0549 0
M  V30 21 H 1.3386 -0.2522 -1.0331 0
M  V30 22 H 0.8347 2.8961 -3.9266 0
M  V30 23 H -1.0076 3.8374 -2.5703 0
M  V30 24 H -1.0694 1.22 1.2663 0
M  V30 25 H -1.7003 2.7406 -0.4765 0
M  V30 26 H -0.5311 -1.7163 -0.8692 0
M  V30 27 H -0.6151 -2.5676 4.0114 0
M  V30 28 H -0.3361 -4.0034 -0.0135 0
M  V30 29 H -0.7687 0.5467 5.2212 0
M  V30 30 H -0.3764 -4.4402 2.4288 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 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 9 11
M  V30 21 1 17 20
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 14 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 19 29
M  V30 31 1 20 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3371

>  <DATABASE_ID>
DB02266

>  <SMILES>
OC(=O)C1=CC=CC=C1NC1=CC(=CC=C1)C(F)(F)F

$$$$
DB01883
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 S 4.5026 -3.9389 -2.3297 0
M  V30 2 C 4.2316 -2.1614 -2.0168 0
M  V30 3 C 5.0186 -3.8668 -4.064 0
M  V30 4 C 2.9701 -1.6445 -2.7063 0
M  V30 5 C 2.6937 -0.1793 -2.3502 0 CFG=2
M  V30 6 N 2.3425 -0.0393 -0.9391 0
M  V30 7 C 1.5645 0.4013 -3.2301 0
M  V30 8 C 3.0461 0.7604 -0.0678 0
M  V30 9 O 1.3659 0.0649 -4.3941 0
M  V30 10 N 0.8501 1.4333 -2.6894 0
M  V30 11 O 4.1261 1.2679 -0.3584 0
M  V30 12 C 2.4546 0.8488 1.3508 0 CFG=1
M  V30 13 N 1.0324 0.4742 1.46 0
M  V30 14 C 3.1754 -0.1521 2.2576 0
M  V30 15 C 0.0588 1.2451 0.8573 0
M  V30 16 C 0.8346 -0.5295 2.4981 0
M  V30 17 C 2.1274 -0.5114 3.2977 0
M  V30 18 O 0.3737 2.1792 0.1097 0
M  V30 19 C -1.4239 0.8802 1.0683 0 CFG=1
M  V30 20 N -2.0927 2.08 1.5582 0
M  V30 21 C -1.9919 0.4124 -0.2821 0
M  V30 22 C -2.2036 2.3692 2.8944 0
M  V30 23 C -3.3769 -0.179 -0.1603 0
M  V30 24 O -1.7406 1.6312 3.7634 0
M  V30 25 C -2.8576 3.6972 3.2491 0
M  V30 26 C -3.5451 -1.5319 0.171 0
M  V30 27 C -4.512 0.6211 -0.3522 0
M  V30 28 S -3.9377 4.3535 1.9415 0
M  V30 29 C -4.8249 -2.0762 0.3032 0
M  V30 30 C -5.7901 0.0771 -0.2185 0
M  V30 31 C -5.9374 -1.2649 0.107 0
M  V30 32 O -7.2043 -1.7541 0.2269 0
M  V30 33 H 5.1156 -1.5981 -2.3335 0
M  V30 34 H 4.1459 -2.048 -0.9314 0
M  V30 35 H 5.346 -4.8615 -4.3784 0
M  V30 36 H 5.8544 -3.1733 -4.1874 0
M  V30 37 H 4.1868 -3.5641 -4.7042 0
M  V30 38 H 2.1038 -2.2573 -2.4229 0
M  V30 39 H 3.0822 -1.7362 -3.7927 0
M  V30 40 H 3.5819 0.4263 -2.5672 0
M  V30 41 H 1.4682 -0.434 -0.6171 0
M  V30 42 H 0.1488 1.8876 -3.2577 0
M  V30 43 H 1.0214 1.7983 -1.7541 0
M  V30 44 H 2.5598 1.8782 1.7132 0
M  V30 45 H 3.4713 -1.052 1.7036 0
M  V30 46 H 4.0792 0.273 2.7049 0
M  V30 47 H -0.0235 -0.3109 3.1349 0
M  V30 48 H 0.6835 -1.4927 1.9997 0
M  V30 49 H 2.0836 0.2738 4.0623 0
M  V30 50 H 2.3277 -1.4634 3.7967 0
M  V30 51 H -1.5442 0.0861 1.8067 0
M  V30 52 H -2.4077 2.78 0.8936 0
M  V30 53 H -1.3283 -0.3418 -0.7262 0
M  V30 54 H -2.0134 1.2413 -1.0026 0
M  V30 55 H -2.0676 4.4252 3.4548 0
M  V30 56 H -3.4568 3.5571 4.1537 0
M  V30 57 H -2.6811 -2.1735 0.3274 0
M  V30 58 H -4.4136 1.6743 -0.6048 0
M  V30 59 H -4.3557 5.4309 2.6229 0
M  V30 60 H -4.9327 -3.1255 0.5583 0
M  V30 61 H -6.668 0.6995 -0.3671 0
M  V30 62 H -7.1527 -2.6979 0.4489 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 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 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 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 2 29 31
M  V30 31 1 31 32
M  V30 32 1 16 17
M  V30 33 1 30 31
M  V30 34 1 2 33
M  V30 35 1 2 34
M  V30 36 1 3 35
M  V30 37 1 3 36
M  V30 38 1 3 37
M  V30 39 1 4 38
M  V30 40 1 4 39
M  V30 41 1 5 40
M  V30 42 1 6 41
M  V30 43 1 10 42
M  V30 44 1 10 43
M  V30 45 1 12 44
M  V30 46 1 14 45
M  V30 47 1 14 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 19 51
M  V30 53 1 20 52
M  V30 54 1 21 53
M  V30 55 1 21 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 26 57
M  V30 59 1 27 58
M  V30 60 1 28 59
M  V30 61 1 29 60
M  V30 62 1 30 61
M  V30 63 1 32 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 12 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289343

>  <DATABASE_ID>
DB01883

>  <SMILES>
[H][C@@](CCSC)(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)CS)C(N)=O

$$$$
DB02187
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 -4.6034 0.2418 -1.2905 0
M  V30 2 C -3.6707 0.7309 -0.6668 0
M  V30 3 C -2.3661 0.017 -0.3656 0 CFG=2
M  V30 4 C -3.6919 2.1295 -0.074 0
M  V30 5 C -1.4679 1.2595 -0.1858 0 CFG=1
M  V30 6 C -1.7839 -0.8344 -1.495 0
M  V30 7 C -2.5915 -0.8217 0.9067 0
M  V30 8 C -2.3302 2.2248 0.627 0
M  V30 9 C -0.0896 0.8355 0.2391 0
M  V30 10 C -0.3263 -1.2413 -1.1944 0
M  V30 11 C 0.4856 1.1675 1.4052 0
M  V30 12 C 0.5934 -0.0485 -0.8061 0 CFG=2
M  V30 13 C 1.8452 0.7016 1.8238 0
M  V30 14 C 1.9922 -0.5129 -0.417 0
M  V30 15 C 2.5696 -0.1601 0.8186 0
M  V30 16 C 2.7498 -1.2788 -1.3235 0
M  V30 17 C 3.8662 -0.6063 1.1359 0
M  V30 18 C 4.0351 -1.7136 -0.9999 0
M  V30 19 C 4.582 -1.3786 0.2281 0
M  V30 20 O 5.8401 -1.8233 0.5072 0
M  V30 21 H -3.7685 2.857 -0.8872 0
M  V30 22 H -4.5175 2.245 0.6314 0
M  V30 23 H -1.3343 1.7521 -1.1648 0
M  V30 24 H -1.8142 -0.2776 -2.4409 0
M  V30 25 H -2.3915 -1.7333 -1.6555 0
M  V30 26 H -3.2226 -1.69 0.6822 0
M  V30 27 H -3.1103 -0.2595 1.691 0
M  V30 28 H -1.6569 -1.1954 1.3351 0
M  V30 29 H -2.4154 1.9211 1.6763 0
M  V30 30 H -1.9417 3.2483 0.6083 0
M  V30 31 H -0.3175 -1.9901 -0.3914 0
M  V30 32 H 0.0674 -1.7511 -2.0819 0
M  V30 33 H -0.0353 1.7961 2.1219 0
M  V30 34 H 0.7235 0.5795 -1.7003 0
M  V30 35 H 2.4587 1.5871 2.0309 0
M  V30 36 H 1.741 0.1371 2.7584 0
M  V30 37 H 2.3462 -1.5406 -2.2988 0
M  V30 38 H 4.3041 -0.336 2.0926 0
M  V30 39 H 4.6064 -2.3084 -1.7065 0
M  V30 40 H 6.0864 -1.5176 1.3952 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 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 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 5 8
M  V30 21 1 10 12
M  V30 22 2 14 15
M  V30 23 1 18 19
M  V30 24 1 4 21
M  V30 25 1 4 22
M  V30 26 1 5 23
M  V30 27 1 6 24
M  V30 28 1 6 25
M  V30 29 1 7 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 13 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 20 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 5 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
223368

>  <DATABASE_ID>
DB02187

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3

$$$$
DB01751
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 I 0.525 -1.6632 2.8024 0
M  V30 2 C -0.5663 -0.6476 1.3268 0
M  V30 3 C -0.1347 0.5693 0.7798 0
M  V30 4 C -1.7688 -1.2253 0.9016 0
M  V30 5 O 1.0341 1.1483 1.2129 0
M  V30 6 C -0.9489 1.2304 -0.1508 0
M  V30 7 C -2.5639 -0.5875 -0.0614 0
M  V30 8 C 2.203 0.8545 0.5369 0
M  V30 9 I -0.4463 3.1041 -0.9486 0
M  V30 10 C -2.151 0.6505 -0.5742 0
M  V30 11 C -3.8731 -1.2017 -0.5029 0
M  V30 12 C 2.3129 0.0069 -0.5686 0
M  V30 13 C 3.3429 1.4858 1.0439 0
M  V30 14 C -5.055 -0.7818 0.3366 0
M  V30 15 C 3.5627 -0.2036 -1.1598 0
M  V30 16 C 4.5908 1.2737 0.4513 0
M  V30 17 O -5.0682 -0.0296 1.2958 0
M  V30 18 O -6.2015 -1.3524 -0.0916 0
M  V30 19 I 3.6698 -1.4829 -2.8131 0
M  V30 20 C 4.7056 0.4269 -0.6544 0
M  V30 21 I 6.2463 2.2563 1.2713 0
M  V30 22 O 5.9339 0.2272 -1.2263 0
M  V30 23 H -2.1008 -2.1701 1.3292 0
M  V30 24 H -2.7807 1.1672 -1.2968 0
M  V30 25 H -4.0707 -0.9219 -1.5445 0
M  V30 26 H -3.7911 -2.2944 -0.4644 0
M  V30 27 H 1.4395 -0.4921 -0.9767 0
M  V30 28 H 3.2425 2.143 1.9052 0
M  V30 29 H -6.8823 -1.0063 0.5245 0
M  V30 30 H 5.8228 -0.3847 -1.9752 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 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 7 10
M  V30 23 1 16 20
M  V30 24 1 4 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 18 29
M  V30 31 1 22 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
65552

>  <DATABASE_ID>
DB01751

>  <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1

$$$$
DB02307
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 -0.3158 4.2701 0.0789 0
M  V30 2 C -0.7088 3.6906 1.0803 0
M  V30 3 O -0.9297 4.38 2.2194 0
M  V30 4 C -0.9746 2.1831 1.2362 0 CFG=1
M  V30 5 N -1.219 1.6042 -0.1007 0
M  V30 6 C 0.1641 1.5445 2.0487 0
M  V30 7 C -1.4205 0.1365 -0.163 0 CFG=2
M  V30 8 C 1.5276 1.555 1.3471 0
M  V30 9 C -1.462 -0.2204 -1.6736 0
M  V30 10 C -2.7038 -0.3398 0.5431 0
M  V30 11 C 2.5719 0.8555 2.1825 0
M  V30 12 O -2.4756 -0.4845 -2.3144 0
M  V30 13 N -0.2179 -0.1524 -2.2693 0
M  V30 14 C -2.7154 -1.8403 0.7503 0
M  V30 15 C 3.355 1.5781 3.092 0
M  V30 16 C 2.7498 -0.5312 2.0816 0
M  V30 17 C -0.0295 -0.0921 -3.7226 0 CFG=2
M  V30 18 C -3.4455 -2.6729 -0.1073 0
M  V30 19 C -1.9776 -2.4183 1.7936 0
M  V30 20 C 4.3059 0.9266 3.8788 0
M  V30 21 C 3.7013 -1.1804 2.8694 0
M  V30 22 C -0.0358 -1.5045 -4.3382 0
M  V30 23 C 1.2597 0.6391 -4.0839 0
M  V30 24 C -3.436 -4.0567 0.0724 0
M  V30 25 C -1.9699 -3.8023 1.972 0
M  V30 26 C 4.4793 -0.4516 3.767 0
M  V30 27 O 0.82 -1.9155 -5.1165 0
M  V30 28 N -1.1331 -2.2651 -4.0547 0
M  V30 29 C 1.2801 1.9852 -3.4292 0
M  V30 30 C -2.6981 -4.621 1.1111 0
M  V30 31 O 1.4656 2.1803 -2.2365 0
M  V30 32 O 1.0203 2.9987 -4.2699 0
M  V30 33 H -0.7389 5.3091 1.9709 0
M  V30 34 H -1.9082 2.109 1.8065 0
M  V30 35 H -0.458 1.889 -0.7284 0
M  V30 36 H -0.111 0.5156 2.3123 0
M  V30 37 H 0.2581 2.0732 3.0073 0
M  V30 38 H -0.5444 -0.3746 0.2536 0
M  V30 39 H 1.4727 1.0594 0.3717 0
M  V30 40 H 1.8515 2.5834 1.1468 0
M  V30 41 H -2.7998 0.1162 1.5355 0
M  V30 42 H -3.599 -0.0301 -0.0111 0
M  V30 43 H 0.5911 0.0082 -1.6787 0
M  V30 44 H 3.2301 2.6539 3.1925 0
M  V30 45 H 2.1493 -1.1152 1.3884 0
M  V30 46 H -0.8865 0.4486 -4.1454 0
M  V30 47 H -4.0249 -2.2474 -0.925 0
M  V30 48 H -1.4075 -1.7946 2.4786 0
M  V30 49 H 4.912 1.4949 4.5794 0
M  V30 50 H 3.8364 -2.2553 2.7828 0
M  V30 51 H 1.3604 0.7526 -5.1695 0
M  V30 52 H 2.1476 0.0916 -3.7448 0
M  V30 53 H -4.0063 -4.6938 -0.5984 0
M  V30 54 H -1.3983 -4.2425 2.785 0
M  V30 55 H 5.2209 -0.9575 4.3794 0
M  V30 56 H -1.2145 -3.1894 -4.4522 0
M  V30 57 H -1.8873 -1.9039 -3.4721 0
M  V30 58 H -2.6936 -5.6987 1.2511 0
M  V30 59 H 1.0214 3.8015 -3.7044 0
M  V30 END ATOM
M  V30 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 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 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 21 26
M  V30 33 1 25 30
M  V30 34 1 3 33
M  V30 35 1 4 34
M  V30 36 1 5 35
M  V30 37 1 6 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 8 40
M  V30 42 1 10 41
M  V30 43 1 10 42
M  V30 44 1 13 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 19 48
M  V30 50 1 20 49
M  V30 51 1 21 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 24 53
M  V30 55 1 25 54
M  V30 56 1 26 55
M  V30 57 1 28 56
M  V30 58 1 28 57
M  V30 59 1 30 58
M  V30 60 1 32 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 7 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448836

>  <DATABASE_ID>
DB02307

>  <SMILES>
[H]N([H])C(=O)[C@H](CC(O)=O)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])[C@@H](CCC1=CC=CC=C1)C(O)=O

$$$$
DB02286
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 4.0903 -0.157 -1.8862 0
M  V30 2 C 3.0047 -0.5662 -2.2712 0
M  V30 3 O 2.6497 -0.4383 -3.5659 0
M  V30 4 C 1.9114 -1.1966 -1.4085 0 CFG=1
M  V30 5 N 2.5437 -2.0209 -0.3464 0
M  V30 6 C 1.0446 -0.0553 -0.8481 0
M  V30 7 C -0.2293 -0.4632 -0.1576 0
M  V30 8 C -1.0841 0.3903 0.6416 0
M  V30 9 C -0.8232 -1.7123 -0.1786 0
M  V30 10 C -1.0708 1.7646 1.0164 0
M  V30 11 C -2.1359 -0.4115 1.1005 0
M  V30 12 N -1.9543 -1.6708 0.5841 0
M  V30 13 N -0.0846 2.6704 0.6271 0
M  V30 14 C -2.0853 2.2248 1.8783 0
M  V30 15 C -3.1568 0.0584 1.9339 0
M  V30 16 C -3.1084 1.3931 2.3243 0
M  V30 17 H 3.4434 -0.0492 -3.9895 0
M  V30 18 H 1.3255 -1.8696 -2.0444 0
M  V30 19 H 3.2743 -1.4601 0.0993 0
M  V30 20 H 1.8523 -2.1973 0.3834 0
M  V30 21 H 1.6562 0.5228 -0.1431 0
M  V30 22 H 0.776 0.631 -1.6625 0
M  V30 23 H -0.5347 -2.635 -0.6652 0
M  V30 24 H -2.5757 -2.4505 0.7484 0
M  V30 25 H -0.3343 3.649 0.5714 0
M  V30 26 H 0.6541 2.3589 0.0178 0
M  V30 27 H -2.0769 3.2612 2.2084 0
M  V30 28 H -3.956 -0.5913 2.2754 0
M  V30 29 H -3.8765 1.7906 2.983 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 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 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 11 12
M  V30 17 1 15 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 12 24
M  V30 26 1 13 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753790

>  <DATABASE_ID>
DB02286

>  <SMILES>
[H][C@](N)(CC1=CNC2=CC=CC(N)=C12)C(O)=O

$$$$
DB02545
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6169 0.5546 4.2055 0
M  V30 2 C 3.5754 -0.0839 3.8054 0
M  V30 3 O 4.6087 -0.5465 4.5526 0
M  V30 4 C 3.8113 -0.4868 2.4043 0
M  V30 5 C 4.5023 -0.2251 5.9398 0
M  V30 6 C 2.9191 -0.1626 1.4564 0
M  V30 7 C 3.057 -0.5245 0.0398 0
M  V30 8 C 1.9018 -0.8204 -0.6935 0
M  V30 9 C 4.2939 -0.5247 -0.6196 0
M  V30 10 C 1.9871 -1.137 -2.0543 0
M  V30 11 C 4.377 -0.8324 -1.9807 0
M  V30 12 N 0.8116 -1.4106 -2.7886 0
M  V30 13 C 3.2232 -1.1354 -2.7003 0
M  V30 14 C 0.1572 -2.6393 -2.7801 0
M  V30 15 C 0.2176 -0.2826 -3.5129 0
M  V30 16 O -0.9036 -2.8099 -3.3892 0
M  V30 17 C 0.8154 -3.8114 -2.0389 0
M  V30 18 C -0.5832 0.6304 -2.6107 0
M  V30 19 C 1.772 -4.5487 -2.9856 0
M  V30 20 C -0.2511 -4.7791 -1.5012 0
M  V30 21 C -1.8784 0.2789 -2.2127 0
M  V30 22 C -0.0287 1.8207 -2.1244 0
M  V30 23 C 2.407 -5.7616 -2.3095 0
M  V30 24 C 0.3841 -5.986 -0.8153 0
M  V30 25 C -2.6048 1.1039 -1.3484 0
M  V30 26 C -0.7574 2.6414 -1.2577 0
M  V30 27 C 1.3538 -6.7099 -1.7444 0
M  V30 28 C -2.0571 2.2977 -0.854 0
M  V30 29 C -2.8188 3.1592 0.0632 0
M  V30 30 C -4.0991 3.6163 -0.2615 0
M  V30 31 C -2.2927 3.5534 1.2966 0
M  V30 32 C -4.8223 4.4389 0.6176 0
M  V30 33 C -3.0242 4.3745 2.1704 0
M  V30 34 C -4.3107 4.8442 1.8608 0
M  V30 35 N -5.0307 5.6576 2.7285 0
M  V30 36 C -4.483 6.0508 4.0201 0
M  V30 37 C -6.3649 6.131 2.3845 0
M  V30 38 H 4.7113 -1.0523 2.1998 0
M  V30 39 H 5.3745 -0.6408 6.4517 0
M  V30 40 H 4.5013 0.86 6.0832 0
M  V30 41 H 3.6017 -0.6742 6.37 0
M  V30 42 H 2.0141 0.3836 1.7211 0
M  V30 43 H 0.9263 -0.8022 -0.2102 0
M  V30 44 H 5.2073 -0.2676 -0.0881 0
M  V30 45 H 5.3426 -0.8254 -2.48 0
M  V30 46 H 3.293 -1.3673 -3.7596 0
M  V30 47 H 1.0148 0.2795 -4.0161 0
M  V30 48 H -0.4346 -0.6504 -4.3144 0
M  V30 49 H 1.3777 -3.4459 -1.1749 0
M  V30 50 H 2.5631 -3.8784 -3.3365 0
M  V30 51 H 1.2295 -4.8746 -3.8827 0
M  V30 52 H -0.8961 -5.131 -2.3166 0
M  V30 53 H -0.904 -4.2553 -0.7923 0
M  V30 54 H -2.3284 -0.6474 -2.5669 0
M  V30 55 H 0.9797 2.1146 -2.4068 0
M  V30 56 H 3.0654 -5.4231 -1.4999 0
M  V30 57 H 3.0359 -6.2971 -3.0294 0
M  V30 58 H -0.3991 -6.6788 -0.4879 0
M  V30 59 H 0.9167 -5.6566 0.0852 0
M  V30 60 H -3.6043 0.7958 -1.0473 0
M  V30 61 H -0.3026 3.5635 -0.9008 0
M  V30 62 H 1.8447 -7.526 -1.2025 0
M  V30 63 H 0.7944 -7.1658 -2.5705 0
M  V30 64 H -4.5505 3.3468 -1.2139 0
M  V30 65 H -1.3056 3.2146 1.6045 0
M  V30 66 H -5.8087 4.7552 0.2921 0
M  V30 67 H -2.5485 4.633 3.1117 0
M  V30 68 H -4.2851 5.1722 4.6438 0
M  V30 69 H -5.1746 6.6882 4.5817 0
M  V30 70 H -3.5577 6.6235 3.8938 0
M  V30 71 H -6.3414 6.7353 1.4711 0
M  V30 72 H -6.7906 6.7641 3.1707 0
M  V30 73 H -7.0537 5.2902 2.2471 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 12 14
M  V30 14 1 12 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 2 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 2 22 26
M  V30 26 1 23 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 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 35 37
M  V30 37 1 11 13
M  V30 38 1 24 27
M  V30 39 1 26 28
M  V30 40 1 33 34
M  V30 41 1 4 38
M  V30 42 1 5 39
M  V30 43 1 5 40
M  V30 44 1 5 41
M  V30 45 1 6 42
M  V30 46 1 8 43
M  V30 47 1 9 44
M  V30 48 1 11 45
M  V30 49 1 13 46
M  V30 50 1 15 47
M  V30 51 1 15 48
M  V30 52 1 17 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 21 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 26 61
M  V30 65 1 27 62
M  V30 66 1 27 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 36 68
M  V30 72 1 36 69
M  V30 73 1 36 70
M  V30 74 1 37 71
M  V30 75 1 37 72
M  V30 76 1 37 73
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5326713

>  <DATABASE_ID>
DB02545

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

$$$$
DB02321
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 0.4015 -0.8835 -0.8031 0
M  V30 2 C -0.8099 0.4881 -0.7321 0
M  V30 3 C 1.709 -0.1356 0.226 0
M  V30 4 C -2.0327 0.1848 -1.6117 0 CFG=1
M  V30 5 C 2.7698 -1.1912 0.5416 0
M  V30 6 O -2.8566 -0.8547 -1.0369 0
M  V30 7 C -2.9889 1.3677 -1.7202 0 CFG=1
M  V30 8 C 4.0693 -0.5892 1.062 0 CFG=2
M  V30 9 C -3.81 -0.239 -0.1594 0 CFG=2
M  V30 10 O -3.8884 1.1925 -2.8352 0
M  V30 11 C -3.795 1.273 -0.4341 0 CFG=2
M  V30 12 N 5.0614 -1.7321 1.2792 0 CHG=1
M  V30 13 C 3.9761 0.221 2.3903 0
M  V30 14 O -3.4142 -0.4989 1.1747 0
M  V30 15 O -5.1047 1.8205 -0.606 0
M  V30 16 O 3.1722 1.1732 2.4371 0
M  V30 17 O 4.8111 -0.2569 3.2285 0 CHG=-1
M  V30 18 H -0.3127 1.3954 -1.0898 0
M  V30 19 H -1.0925 0.6251 0.3152 0
M  V30 20 H 1.2499 0.234 1.1467 0
M  V30 21 H 2.1435 0.7038 -0.3254 0
M  V30 22 H -1.7211 -0.1503 -2.608 0
M  V30 23 H 3.004 -1.7727 -0.3602 0
M  V30 24 H 2.3631 -1.8951 1.2799 0
M  V30 25 H -2.4971 2.3355 -1.8495 0
M  V30 26 H 4.5351 0.0539 0.3069 0
M  V30 27 H -4.7968 -0.6814 -0.3316 0
M  V30 28 H -4.0158 0.2318 -2.9618 0
M  V30 29 H -3.3081 1.8125 0.3854 0
M  V30 30 H 4.6167 -2.6363 1.4439 0
M  V30 31 H 5.8303 -1.7605 0.6118 0
M  V30 32 H 5.4545 -1.4529 2.2182 0
M  V30 33 H -3.5896 -1.4445 1.3125 0
M  V30 34 H -5.2418 1.8887 -1.5736 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 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 1 9 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 9 11
M  V30 18 1 2 18
M  V30 19 1 2 19
M  V30 20 1 3 20
M  V30 21 1 3 21
M  V30 22 1 4 22
M  V30 23 1 5 23
M  V30 24 1 5 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 12 31
M  V30 32 1 12 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 7 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
25245776

>  <DATABASE_ID>
DB02321

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

$$$$
DB02471
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8431 1.6025 -2.0837 0
M  V30 2 C 0.8079 1.4051 -1.1166 0 CFG=1
M  V30 3 C -0.1492 0.437 -1.7003 0
M  V30 4 C 1.4268 0.8836 0.1969 0 CFG=1
M  V30 5 N -0.6694 0.4026 -2.9092 0
M  V30 6 N -0.6383 -0.6267 -1.0 0
M  V30 7 O 1.967 1.9789 0.9574 0
M  V30 8 C 0.3748 0.1765 1.0749 0 CFG=1
M  V30 9 N -1.4524 -0.7286 -2.9495 0
M  V30 10 N -1.4123 -1.379 -1.7937 0
M  V30 11 C -0.2486 -1.0244 0.3378 0 CFG=1
M  V30 12 O 1.0251 -0.2553 2.2829 0
M  V30 13 C -1.4035 -1.6459 1.1354 0
M  V30 14 O -2.3081 -0.6444 1.5932 0
M  V30 15 H 1.3982 1.8027 -2.9286 0
M  V30 16 H 0.3196 2.3724 -0.9541 0
M  V30 17 H 2.2689 0.2109 -0.0097 0
M  V30 18 H 2.304 1.5796 1.7832 0
M  V30 19 H -0.3801 0.919 1.365 0
M  V30 20 H 0.5122 -1.8039 0.1967 0
M  V30 21 H 0.346 -0.2559 2.9849 0
M  V30 22 H -1.0123 -2.1579 2.021 0
M  V30 23 H -1.9608 -2.3815 0.5463 0
M  V30 24 H -3.1305 -1.098 1.8576 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 11 13
M  V30 13 1 13 14
M  V30 14 1 8 11
M  V30 15 2 9 10
M  V30 16 1 1 15
M  V30 17 1 2 16
M  V30 18 1 4 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 13 22
M  V30 24 1 13 23
M  V30 25 1 14 24
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
>  <Molecule Name>
445245

>  <DATABASE_ID>
DB02471

>  <SMILES>
[H][C@]1(O)C2=NN=NN2[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

$$$$
DB02441
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 0.7887 3.3952 -2.2888 0
M  V30 2 C 0.2056 3.1673 -1.2335 0
M  V30 3 N -0.7211 4.0691 -0.7126 0
M  V30 4 C 0.3887 1.9787 -0.4124 0
M  V30 5 N -1.4257 3.8584 0.5027 0
M  V30 6 N 1.219 0.9042 -0.6367 0
M  V30 7 C -0.3088 1.8051 0.7598 0
M  V30 8 C -1.2566 2.7294 1.29 0
M  V30 9 C 1.0261 0.0872 0.3826 0
M  V30 10 N 0.1023 0.605 1.2617 0
M  V30 11 O -1.8723 2.5626 2.3361 0
M  V30 12 C 1.6934 -1.2281 0.6048 0
M  V30 13 C 1.1939 -2.3084 -0.357 0
M  V30 14 C -0.2515 -2.7321 -0.0822 0
M  V30 15 C -0.684 -3.8596 -1.0068 0
M  V30 16 H -0.8908 4.9171 -1.2417 0
M  V30 17 H -2.0852 4.5628 0.8156 0
M  V30 18 H -0.2213 0.1765 2.1194 0
M  V30 19 H 1.5616 -1.5576 1.6424 0
M  V30 20 H 2.7713 -1.0923 0.4539 0
M  V30 21 H 1.8456 -3.1854 -0.2562 0
M  V30 22 H 1.2858 -1.9621 -1.3942 0
M  V30 23 H -0.3512 -3.0628 0.9581 0
M  V30 24 H -0.9306 -1.8833 -0.2206 0
M  V30 25 H -1.7188 -4.1471 -0.7954 0
M  V30 26 H -0.6244 -3.5511 -2.0555 0
M  V30 27 H -0.0518 -4.7428 -0.8713 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 7 8
M  V30 16 1 9 10
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 10 18
M  V30 20 1 12 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 24 1 14 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3465283

>  <DATABASE_ID>
DB02441

>  <SMILES>
CCCCC1=NC2=C(N1)C(=O)NNC2=O

$$$$
DB02099
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 N -0.2325 -0.9303 1.0079 0 CHG=1 CFG=2
M  V30 2 C 0.1396 0.516 1.3978 0 CFG=1
M  V30 3 C 0.1179 -1.3489 -0.4172 0
M  V30 4 C -1.6685 -1.2816 1.3338 0
M  V30 5 C -0.1429 0.7434 2.9022 0
M  V30 6 C 1.6187 0.7906 1.0966 0
M  V30 7 C -0.5582 -0.4833 -1.4836 0
M  V30 8 C 0.5198 1.9628 3.4645 0
M  V30 9 C 2.0109 2.2209 1.4814 0
M  V30 10 C -0.2228 -0.9741 -2.8637 0
M  V30 11 C 1.4796 2.6489 2.8225 0
M  V30 12 C -0.9873 -1.74 -3.6664 0
M  V30 13 C 2.0918 3.8941 3.4038 0
M  V30 14 C -2.338 -2.3009 -3.3119 0
M  V30 15 C -0.5165 -2.1084 -5.0523 0
M  V30 16 H 0.3435 -1.5387 1.6058 0
M  V30 17 H -0.5002 1.1755 0.7989 0
M  V30 18 H -0.1806 -2.4001 -0.5131 0
M  V30 19 H 1.2092 -1.3274 -0.5024 0
M  V30 20 H -1.8818 -2.2785 0.9388 0
M  V30 21 H -2.3248 -0.5321 0.8855 0
M  V30 22 H -1.7794 -1.3021 2.4203 0
M  V30 23 H 0.1868 -0.1216 3.4908 0
M  V30 24 H -1.2238 0.847 3.0543 0
M  V30 25 H 1.8459 0.6633 0.0336 0
M  V30 26 H 2.2482 0.0782 1.6462 0
M  V30 27 H -1.6409 -0.4493 -1.3335 0
M  V30 28 H -0.2151 0.5549 -1.4101 0
M  V30 29 H 0.18 2.2955 4.4453 0
M  V30 30 H 3.1052 2.2915 1.473 0
M  V30 31 H 1.6372 2.9179 0.7209 0
M  V30 32 H 0.7419 -0.6355 -3.2468 0
M  V30 33 H 3.1669 3.7537 3.5551 0
M  V30 34 H 1.9422 4.7408 2.726 0
M  V30 35 H 1.6497 4.158 4.3704 0
M  V30 36 H -2.6154 -2.1289 -2.2691 0
M  V30 37 H -3.1104 -1.8528 -3.9454 0
M  V30 38 H -2.3481 -3.3848 -3.469 0
M  V30 39 H -0.4341 -3.1959 -5.1479 0
M  V30 40 H 0.463 -1.6787 -5.2866 0
M  V30 41 H -1.2269 -1.7447 -5.802 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 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 9 11
M  V30 16 1 1 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 3 19
M  V30 20 1 4 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 6 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 13 33
M  V30 34 1 13 34
M  V30 35 1 13 35
M  V30 36 1 14 36
M  V30 37 1 14 37
M  V30 38 1 14 38
M  V30 39 1 15 39
M  V30 40 1 15 40
M  V30 41 1 15 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289326

>  <DATABASE_ID>
DB02099

>  <SMILES>
C[N@H+](CCC=C(C)C)[C@@H]1CCC(C)=CC1

$$$$
DB01924
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 1.0193 0.4703 2.3535 0
M  V30 2 C 1.0053 -0.1872 1.3154 0
M  V30 3 N 1.9057 -1.2007 1.0932 0
M  V30 4 C 0.0324 0.1048 0.2285 0
M  V30 5 O 2.8332 -1.4488 2.1293 0
M  V30 6 C -0.3397 -0.8535 -0.7235 0
M  V30 7 C -0.5407 1.3827 0.1819 0
M  V30 8 C -1.2593 -0.5244 -1.7231 0
M  V30 9 C -1.4581 1.7069 -0.8189 0
M  V30 10 C -1.8137 0.7543 -1.7722 0
M  V30 11 H 2.0276 -1.7184 0.2324 0
M  V30 12 H 2.5892 -0.7627 2.79 0
M  V30 13 H 0.0485 -1.8668 -0.6927 0
M  V30 14 H -0.2719 2.1315 0.9251 0
M  V30 15 H -1.5521 -1.2688 -2.4599 0
M  V30 16 H -1.8967 2.7013 -0.8514 0
M  V30 17 H -2.5313 1.0066 -2.5495 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 1 5 12
M  V30 13 1 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 END CTAB
M  END
>  <Molecule Name>
10313

>  <DATABASE_ID>
DB01924

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

$$$$
DB02105
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 -2.6566 -1.1264 -1.69 0
M  V30 2 N -2.2498 -1.1639 -0.5224 0 CHG=1
M  V30 3 O -2.834 -1.735 0.4119 0 CHG=-1
M  V30 4 C -0.9888 -0.4883 -0.2108 0
M  V30 5 C -0.4755 -0.4949 1.0917 0
M  V30 6 C -0.2964 0.1705 -1.2424 0
M  V30 7 O -1.0534 -1.099 2.1794 0
M  V30 8 C 0.7306 0.1613 1.3476 0
M  V30 9 C 0.9145 0.8211 -0.9513 0
M  V30 10 O 1.246 0.1649 2.6132 0
M  V30 11 C 1.4345 0.8197 0.3471 0
M  V30 12 N 1.6445 1.5119 -2.0226 0 CHG=1
M  V30 13 O 1.1488 1.4888 -3.157 0
M  V30 14 O 2.7074 2.0737 -1.7281 0 CHG=-1
M  V30 15 H -0.6924 0.1781 -2.2578 0
M  V30 16 H -1.8931 -1.5344 1.9122 0
M  V30 17 H 0.6107 -0.3434 3.1586 0
M  V30 18 H 2.3701 1.3172 0.5934 0
M  V30 END ATOM
M  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 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 9 11
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 10 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3870203

>  <DATABASE_ID>
DB02105

>  <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

$$$$
DB02275
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.4688 -4.3089 -1.1157 0
M  V30 2 C -3.712 -3.3478 -1.0686 0
M  V30 3 C -2.8163 -3.0166 -2.1979 0
M  V30 4 C -3.6689 -2.4584 0.1126 0
M  V30 5 C -1.9646 -1.9844 -2.1207 0
M  V30 6 C -2.8098 -1.4309 0.1718 0
M  V30 7 C -1.814 -1.0872 -0.9113 0
M  V30 8 C -0.3574 -1.1653 -0.4099 0
M  V30 9 C -0.023 -0.1796 0.7071 0 CFG=2
M  V30 10 N -0.1898 1.2205 0.2316 0
M  V30 11 C 1.4414 -0.2559 1.0868 0
M  V30 12 C 0.9759 1.7724 0.3929 0
M  V30 13 O 2.0528 -1.2439 1.4577 0
M  V30 14 N 1.949 0.9917 0.8921 0
M  V30 15 C 1.2141 3.232 0.0529 0
M  V30 16 C 3.3249 1.3423 1.2001 0
M  V30 17 N 1.1411 4.0137 1.2897 0
M  V30 18 C 4.1991 0.9818 0.0215 0
M  V30 19 O 5.3099 1.473 -0.1648 0
M  V30 20 H -2.8954 -3.6454 -3.0761 0
M  V30 21 H -4.3729 -2.678 0.906 0
M  V30 22 H -1.334 -1.7647 -2.9791 0
M  V30 23 H -2.8413 -0.7836 1.0447 0
M  V30 24 H -2.0285 -0.064 -1.2452 0
M  V30 25 H -0.1387 -2.1849 -0.0626 0
M  V30 26 H 0.3238 -0.9867 -1.2545 0
M  V30 27 H -0.6224 -0.3383 1.6091 0
M  V30 28 H 2.1977 3.3554 -0.408 0
M  V30 29 H 0.4495 3.5729 -0.652 0
M  V30 30 H 3.658 0.749 2.0571 0
M  V30 31 H 3.4238 2.4081 1.4137 0
M  V30 32 H 0.1985 3.9206 1.6755 0
M  V30 33 H 1.2415 5.0033 1.0614 0
M  V30 34 H 3.8492 0.15 -0.6137 0
M  V30 END ATOM
M  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 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 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 6 7
M  V30 20 1 12 14
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 18 34
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
>  <Molecule Name>
17754118

>  <DATABASE_ID>
DB02275

>  <SMILES>
[H][C@@]1(CC2C=CC(=O)C=C2)N=C(CN)N(CC=O)C1=O

$$$$
DB02322
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 S 3.3923 1.1015 -3.5621 0
M  V30 2 O 4.7617 1.4744 -3.2022 0
M  V30 3 O 3.3238 0.0743 -4.5951 0
M  V30 4 O 2.8237 0.3697 -2.2217 0
M  V30 5 O 2.5115 2.2425 -3.779 0 CHG=-1
M  V30 6 C 2.7412 1.115 -0.9965 0 CFG=1
M  V30 7 C 1.7315 0.4291 -0.0392 0 CFG=1
M  V30 8 C 4.1179 1.1358 -0.2958 0 CFG=1
M  V30 9 O 1.6394 1.1402 1.2086 0
M  V30 10 O 0.4355 0.3688 -0.671 0
M  V30 11 O 4.9598 2.1931 -0.7698 0
M  V30 12 C 4.023 1.3194 1.1784 0
M  V30 13 C 2.8593 1.3367 1.8478 0
M  V30 14 C -0.626 -0.1462 0.1618 0 CFG=1
M  V30 15 C 2.8415 1.5928 3.402 0
M  V30 16 C -1.6519 1.0013 0.3419 0 CFG=2
M  V30 17 C -1.2982 -1.3725 -0.5025 0 CFG=2
M  V30 18 O 3.975 1.6196 3.9746 0
M  V30 19 O 1.6977 1.7402 3.9212 0 CHG=-1
M  V30 20 O -1.1147 2.0691 1.1615 0
M  V30 21 C -2.9763 0.5314 0.9784 0 CFG=1
M  V30 22 O -2.4842 -1.7492 0.2202 0
M  V30 23 C -0.3543 -2.5952 -0.5078 0
M  V30 24 N -3.9342 1.6912 0.9474 0
M  V30 25 C -3.4835 -0.7299 0.2576 0 CFG=2
M  V30 26 O -0.955 -3.6825 -1.2106 0
M  V30 27 S -5.5396 1.4367 1.3353 0
M  V30 28 O -3.9613 -0.4377 -1.0527 0
M  V30 29 S -0.3551 -5.1817 -0.974 0
M  V30 30 O -6.0395 2.7961 1.4776 0
M  V30 31 O -6.0332 0.7109 0.1717 0
M  V30 32 O -5.4685 0.6681 2.5667 0 CHG=-1
M  V30 33 O -0.9968 -5.9909 -2.0101 0
M  V30 34 O 1.0884 -5.0389 -1.1464 0
M  V30 35 O -0.7593 -5.5355 0.3848 0 CHG=-1
M  V30 36 H 2.3987 2.1352 -1.2115 0
M  V30 37 H 2.0361 -0.6085 0.1541 0
M  V30 38 H 4.6511 0.1979 -0.4935 0
M  V30 39 H 5.0423 2.0363 -1.7425 0
M  V30 40 H 4.9536 1.4713 1.7181 0
M  V30 41 H -0.2459 -0.4361 1.1504 0
M  V30 42 H -1.8481 1.4591 -0.6361 0
M  V30 43 H -1.5696 -1.1526 -1.5428 0
M  V30 44 H -0.1571 1.9005 1.292 0
M  V30 45 H -2.7694 0.2961 2.0309 0
M  V30 46 H -0.1485 -2.9006 0.5247 0
M  V30 47 H 0.5895 -2.3469 -1.0031 0
M  V30 48 H -3.5773 2.4764 1.4884 0
M  V30 49 H -4.3165 -1.1692 0.816 0
M  V30 50 H -4.8081 0.0376 -0.8655 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 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 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 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 2 29 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 2 12 13
M  V30 36 1 22 25
M  V30 37 1 6 36
M  V30 38 1 7 37
M  V30 39 1 8 38
M  V30 40 1 11 39
M  V30 41 1 12 40
M  V30 42 1 14 41
M  V30 43 1 16 42
M  V30 44 1 17 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 23 46
M  V30 48 1 23 47
M  V30 49 1 24 48
M  V30 50 1 25 49
M  V30 51 1 28 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 8 14 16 17 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288499

>  <DATABASE_ID>
DB02322

>  <SMILES>
[H][C@]1(O)O[C@]([H])(COS([O-])(=O)=O)[C@@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])OS([O-])(=O)=O)C([O-])=O)[C@]([H])(O)[C@@]1([H])NS([O-])(=O)=O

$$$$
DB01877
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 0.969 2.2622 -0.2421 0
M  V30 2 O 1.2116 2.4396 -1.6607 0
M  V30 3 O 1.0721 3.3804 0.6705 0
M  V30 4 N 2.0323 1.067 0.2916 0
M  V30 5 C -0.661 1.5728 -0.0677 0
M  V30 6 C 2.2115 -0.1761 -0.5221 0 CFG=1
M  V30 7 C 1.9852 0.686 1.7302 0
M  V30 8 C -1.3982 1.822 1.0922 0
M  V30 9 C -1.2363 0.8666 -1.1286 0
M  V30 10 C 3.3522 -0.0831 -1.5374 0
M  V30 11 C 2.5115 -1.2663 0.5176 0
M  V30 12 C 1.7251 -0.8298 1.7439 0 CFG=2
M  V30 13 C -2.6906 1.3063 1.2087 0
M  V30 14 C -2.5329 0.3553 -1.0043 0
M  V30 15 O 4.2838 -0.8903 -1.5929 0
M  V30 16 N 3.2549 0.9258 -2.4585 0
M  V30 17 N 0.2894 -1.1237 1.608 0
M  V30 18 C -3.2619 0.567 0.1679 0
M  V30 19 O 4.2766 1.0085 -3.4301 0
M  V30 20 O 0.1679 -2.5742 1.6974 0
M  V30 21 O -4.529 0.1181 0.4184 0
M  V30 22 C -0.7338 -3.0101 0.6815 0
M  V30 23 C -5.1812 -0.5902 -0.6282 0
M  V30 24 H 1.2923 -0.4285 -1.0594 0
M  V30 25 H 1.2397 1.2397 2.3072 0
M  V30 26 H 2.9664 0.9093 2.1663 0
M  V30 27 H -0.9819 2.4138 1.9041 0
M  V30 28 H -0.6905 0.7125 -2.0565 0
M  V30 29 H 3.5793 -1.2913 0.7733 0
M  V30 30 H 2.2519 -2.2643 0.1493 0
M  V30 31 H 2.1109 -1.2812 2.6647 0
M  V30 32 H -3.2647 1.49 2.1145 0
M  V30 33 H -2.9465 -0.1958 -1.8426 0
M  V30 34 H 2.5601 1.677 -2.4307 0
M  V30 35 H -0.1994 -0.8319 2.4586 0
M  V30 36 H 4.8912 0.2979 -3.1454 0
M  V30 37 H -1.7272 -2.5801 0.8446 0
M  V30 38 H -0.359 -2.7345 -0.3094 0
M  V30 39 H -0.8104 -4.0993 0.7363 0
M  V30 40 H -5.298 0.0378 -1.5177 0
M  V30 41 H -6.182 -0.8593 -0.2768 0
M  V30 42 H -4.6507 -1.5182 -0.8654 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 12 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 1 20 22
M  V30 22 1 21 23
M  V30 23 1 11 12
M  V30 24 1 14 18
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 7 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 19 36
M  V30 38 1 22 37
M  V30 39 1 22 38
M  V30 40 1 22 39
M  V30 41 1 23 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 6 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754173

>  <DATABASE_ID>
DB01877

>  <SMILES>
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

$$$$
DB01871
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 O -0.5549 -1.8242 -2.777 0
M  V30 2 C -0.1795 -0.6685 -2.6728 0
M  V30 3 O -0.6729 0.3903 -3.347 0
M  V30 4 N 0.7825 -0.2283 -1.8175 0
M  V30 5 C -1.7972 0.0819 -4.1751 0
M  V30 6 C 1.4449 -1.1254 -0.8649 0 CFG=2
M  V30 7 C -2.5139 1.3751 -4.4653 0
M  V30 8 C 0.4668 -1.4279 0.2935 0
M  V30 9 C 2.7187 -0.4576 -0.3267 0
M  V30 10 C -3.3608 1.9401 -3.4996 0
M  V30 11 C -2.3235 2.047 -5.6801 0
M  V30 12 O 0.5099 -2.4567 0.9628 0
M  V30 13 N -0.376 -0.3841 0.6162 0
M  V30 14 C 3.6328 -1.3885 0.429 0
M  V30 15 C -4.0177 3.145 -3.7529 0
M  V30 16 C -2.9818 3.2524 -5.9309 0
M  V30 17 C -1.3653 -0.4863 1.6801 0 CFG=2
M  V30 18 C 3.621 -1.4124 1.8301 0
M  V30 19 C 4.4977 -2.2501 -0.2591 0
M  V30 20 C -3.8296 3.7996 -4.9687 0
M  V30 21 C -2.711 -0.7106 0.9955 0
M  V30 22 C -1.4375 0.7867 2.5311 0
M  V30 23 C 4.4626 -2.2782 2.5295 0
M  V30 24 C 5.3394 -3.1144 0.4427 0
M  V30 25 O -3.0821 -0.0271 0.0339 0
M  V30 26 C -3.5765 -1.8317 1.5531 0
M  V30 27 C -0.1469 1.0753 3.2634 0
M  V30 28 C 5.3223 -3.1277 1.8363 0
M  V30 29 O -4.9107 -1.7525 1.0766 0
M  V30 30 C 0.2532 0.279 4.3454 0
M  V30 31 C 0.6786 2.1329 2.857 0
M  V30 32 C 1.4567 0.5345 5.0048 0
M  V30 33 C 1.8817 2.386 3.5178 0
M  V30 34 C 2.2707 1.5868 4.5907 0
M  V30 35 H 1.0107 0.7552 -1.8661 0
M  V30 36 H -2.4914 -0.6089 -3.6794 0
M  V30 37 H -1.4443 -0.3834 -5.1025 0
M  V30 38 H 1.6612 -2.0686 -1.3801 0
M  V30 39 H 2.4606 0.3989 0.3112 0
M  V30 40 H 3.2907 -0.0282 -1.161 0
M  V30 41 H -3.5103 1.4414 -2.5427 0
M  V30 42 H -1.6604 1.6365 -6.4382 0
M  V30 43 H -0.4727 0.369 -0.0554 0
M  V30 44 H -4.6752 3.5723 -3.0001 0
M  V30 45 H -2.8322 3.766 -6.877 0
M  V30 46 H -1.1414 -1.3578 2.3049 0
M  V30 47 H 2.9468 -0.7655 2.3884 0
M  V30 48 H 4.5219 -2.2559 -1.3463 0
M  V30 49 H -4.3418 4.7378 -5.1656 0
M  V30 50 H -2.2467 0.7012 3.2685 0
M  V30 51 H -1.7043 1.6475 1.903 0
M  V30 52 H 4.44 -2.2941 3.6158 0
M  V30 53 H 6.0056 -3.7814 -0.0978 0
M  V30 54 H -3.1488 -2.7926 1.2547 0
M  V30 55 H -3.6037 -1.7615 2.6437 0
M  V30 56 H 5.9737 -3.8049 2.3819 0
M  V30 57 H -4.8528 -1.4613 0.1452 0
M  V30 58 H -0.365 -0.5498 4.6826 0
M  V30 59 H 0.3918 2.7684 2.0223 0
M  V30 60 H 1.7602 -0.0898 5.8414 0
M  V30 61 H 2.516 3.2084 3.197 0
M  V30 62 H 3.2078 1.7842 5.1048 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 14
M  V30 14 1 10 15
M  V30 15 2 11 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 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 16 20
M  V30 35 1 24 28
M  V30 36 1 33 34
M  V30 37 1 4 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 11 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 18 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 22 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 28 56
M  V30 59 1 29 57
M  V30 60 1 30 58
M  V30 61 1 31 59
M  V30 62 1 32 60
M  V30 63 1 33 61
M  V30 64 1 34 62
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
>  <Molecule Name>
5289424

>  <DATABASE_ID>
DB01871

>  <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO

$$$$
DB02320
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 -3.381 -0.3141 0.864 0
M  V30 2 C -3.0862 0.4873 -0.016 0
M  V30 3 N -1.7948 0.7506 -0.3767 0
M  V30 4 C -4.1203 1.2196 -0.8254 0
M  V30 5 C -0.6421 0.2024 0.2985 0 CFG=2
M  V30 6 O 0.4289 0.9551 -0.2611 0
M  V30 7 C -0.4787 -1.3274 0.0828 0 CFG=2
M  V30 8 C 1.7049 0.5816 0.2805 0 CFG=1
M  V30 9 O -1.3888 -2.0773 0.9064 0
M  V30 10 C 0.9444 -1.7898 0.4346 0 CFG=2
M  V30 11 C 2.026 -0.8584 -0.1181 0 CFG=2
M  V30 12 C 2.7372 1.5674 -0.2756 0
M  V30 13 O 1.1858 -3.1063 -0.0955 0
M  V30 14 O 3.2895 -1.2871 0.4007 0
M  V30 15 O 2.3891 2.8985 0.1049 0
M  V30 16 H -1.5955 1.4127 -1.112 0
M  V30 17 H -3.7316 2.1747 -1.1897 0
M  V30 18 H -4.9957 1.4178 -0.2008 0
M  V30 19 H -4.4117 0.601 -1.6782 0
M  V30 20 H -0.7457 0.433 1.3664 0
M  V30 21 H -0.6975 -1.5893 -0.9595 0
M  V30 22 H 1.6749 0.6991 1.372 0
M  V30 23 H -2.2596 -1.6239 0.8949 0
M  V30 24 H 1.0434 -1.8838 1.524 0
M  V30 25 H 2.0591 -0.9655 -1.2102 0
M  V30 26 H 3.7409 1.3597 0.1056 0
M  V30 27 H 2.7611 1.5379 -1.3699 0
M  V30 28 H 2.0611 -3.3667 0.2477 0
M  V30 29 H 3.9792 -1.0361 -0.2395 0
M  V30 30 H 1.4418 2.9997 -0.1066 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 7 8 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445382

>  <DATABASE_ID>
DB02320

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

$$$$
DB02120
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0376 -0.2349 -0.8616 0
M  V30 2 C -1.1776 -0.7461 0.1595 0 CFG=2
M  V30 3 C -0.4769 0.4404 0.7826 0
M  V30 4 C -0.1965 -1.7648 -0.474 0 CFG=2
M  V30 5 C 0.7887 0.7616 0.4403 0
M  V30 6 C -1.2871 1.2006 1.802 0
M  V30 7 O 0.4457 -2.5572 0.5333 0
M  V30 8 C 0.8317 -1.0477 -1.3697 0 CFG=2
M  V30 9 C 1.6252 0.0202 -0.5658 0 CFG=1
M  V30 10 O -0.4975 2.1646 2.4791 0
M  V30 11 O 0.1935 -0.4431 -2.5131 0
M  V30 12 N 2.2634 0.9929 -1.4603 0
M  V30 13 H -2.8192 0.1429 -0.4228 0
M  V30 14 H -1.7843 -1.2688 0.909 0
M  V30 15 H -0.7755 -2.4527 -1.1024 0
M  V30 16 H 1.2757 1.6113 0.9183 0
M  V30 17 H -2.1189 1.7152 1.3102 0
M  V30 18 H -1.6884 0.5131 2.5535 0
M  V30 19 H 0.8382 -1.9564 1.1925 0
M  V30 20 H 1.5477 -1.7772 -1.7669 0
M  V30 21 H 2.4144 -0.4879 0.0024 0
M  V30 22 H -1.0953 2.6788 3.0465 0
M  V30 23 H -0.6509 -0.0583 -2.1944 0
M  V30 24 H 1.5461 1.2692 -2.1391 0
M  V30 25 H 2.9402 0.494 -2.0382 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 8 11
M  V30 11 1 9 12
M  V30 12 1 8 9
M  V30 13 1 1 13
M  V30 14 1 2 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 6 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 24 1 12 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
193758

>  <DATABASE_ID>
DB02120

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

$$$$
DB02280
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 2.8366 -1.1811 -1.4175 0
M  V30 2 C 1.643 -0.9071 -1.4342 0
M  V30 3 O 0.7416 -1.8205 -1.8458 0
M  V30 4 C 1.0551 0.4663 -1.0901 0 CFG=2
M  V30 5 O 2.0758 1.3579 -0.628 0
M  V30 6 C -0.0434 0.3892 -0.0509 0
M  V30 7 C 0.2559 0.3243 1.3194 0
M  V30 8 C -1.3895 0.343 -0.447 0
M  V30 9 C -0.7637 0.2265 2.2679 0
M  V30 10 C -2.4081 0.2441 0.503 0
M  V30 11 C -2.0949 0.1866 1.8594 0
M  V30 12 H 1.2689 -2.6299 -2.0105 0
M  V30 13 H 0.6728 0.9001 -2.0212 0
M  V30 14 H 2.9122 1.0404 -1.0181 0
M  V30 15 H 1.2908 0.3612 1.6549 0
M  V30 16 H -1.6544 0.3789 -1.5015 0
M  V30 17 H -0.5174 0.185 3.3256 0
M  V30 18 H -3.4466 0.211 0.1841 0
M  V30 19 H -2.8882 0.1117 2.5985 0
M  V30 END ATOM
M  V30 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 10 11
M  V30 12 1 3 12
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 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
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
>  <Molecule Name>
11914

>  <DATABASE_ID>
DB02280

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

$$$$
DB02005
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 0.4641 -0.6189 -2.8652 0
M  V30 2 C 0.0413 0.3556 -2.2724 0
M  V30 3 O -0.3381 1.4673 -2.9122 0
M  V30 4 C -0.1131 0.4446 -0.7366 0
M  V30 5 O -0.5461 1.4589 -0.2113 0
M  V30 6 C 0.3006 -0.7785 0.0154 0
M  V30 7 C 0.2667 -0.9598 1.3458 0
M  V30 8 C -0.1802 -0.02 2.4194 0
M  V30 9 H -0.1929 1.2834 -3.8614 0
M  V30 10 H 0.6641 -1.5937 -0.6057 0
M  V30 11 H 0.61 -1.9242 1.7203 0
M  V30 12 H -1.0004 -0.4747 2.9843 0
M  V30 13 H 0.6468 0.1617 3.1131 0
M  V30 14 H -0.5257 0.9473 2.0558 0
M  V30 END ATOM
M  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 2 6 7
M  V30 7 1 7 8
M  V30 8 1 3 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5289089

>  <DATABASE_ID>
DB02005

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

$$$$
DB02227
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2369 2.0551 2.8465 0
M  V30 2 C -0.1683 2.0869 1.696 0
M  V30 3 O -1.0079 3.0738 1.3104 0
M  V30 4 C 0.179 1.1336 0.5516 0 CFG=1
M  V30 5 O 1.1745 0.1894 0.9654 0
M  V30 6 C -1.0781 0.3998 0.0874 0
M  V30 7 C 1.5746 -0.6863 -0.0851 0
M  V30 8 C -0.7355 -0.5893 -1.0166 0 CFG=1
M  V30 9 C 0.3977 -1.5231 -0.58 0 CFG=1
M  V30 10 O -1.8942 -1.357 -1.3462 0
M  V30 11 O 0.7683 -2.3475 -1.6875 0
M  V30 12 H -1.1323 3.6003 2.129 0
M  V30 13 H 0.6054 1.7445 -0.2544 0
M  V30 14 H -1.5315 -0.1417 0.9289 0
M  V30 15 H -1.846 1.0999 -0.2632 0
M  V30 16 H 2.3611 -1.3443 0.3 0
M  V30 17 H 2.0286 -0.1098 -0.9008 0
M  V30 18 H -0.4477 -0.0501 -1.9276 0
M  V30 19 H 0.0325 -2.183 0.2165 0
M  V30 20 H -1.5779 -2.0549 -1.953 0
M  V30 21 H 1.4167 -2.996 -1.3584 0
M  V30 END ATOM
M  V30 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 8 9
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 7 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448431

>  <DATABASE_ID>
DB02227

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

$$$$
DB01976
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 N 1.6724 -2.8683 -1.035 0
M  V30 2 C 1.2877 -1.6151 -1.5091 0
M  V30 3 C 0.5544 -0.6853 -0.7178 0
M  V30 4 C 1.5692 -1.3097 -2.8484 0
M  V30 5 C 0.1727 0.552 -1.2939 0
M  V30 6 C 0.1776 -0.92 0.6267 0
M  V30 7 C 1.1877 -0.0927 -3.4036 0
M  V30 8 C -0.5387 1.4964 -0.5337 0
M  V30 9 C 0.4994 0.8337 -2.6279 0
M  V30 10 C -0.5367 0.023 1.3881 0
M  V30 11 C -0.8976 1.2494 0.7993 0
M  V30 12 C -0.8989 -0.2295 2.7224 0
M  V30 13 C -1.6099 2.1948 1.5566 0
M  V30 14 C -1.6066 0.7181 3.4636 0
M  V30 15 C -1.9617 1.9303 2.8809 0
M  V30 16 H 1.6321 -3.0786 -0.0499 0
M  V30 17 H 2.25 -3.4626 -1.6133 0
M  V30 18 H 2.099 -2.0254 -3.4714 0
M  V30 19 H 0.4394 -1.8618 1.0996 0
M  V30 20 H 1.4237 0.131 -4.4401 0
M  V30 21 H -0.8228 2.4431 -0.9901 0
M  V30 22 H 0.2091 1.78 -3.0794 0
M  V30 23 H -0.6306 -1.1714 3.1954 0
M  V30 24 H -1.8971 3.1473 1.1171 0
M  V30 25 H -1.8796 0.5084 4.4944 0
M  V30 26 H -2.513 2.6704 3.4549 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 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 7 9
M  V30 16 1 10 11
M  V30 17 2 14 15
M  V30 18 1 1 16
M  V30 19 1 1 17
M  V30 20 1 4 18
M  V30 21 1 6 19
M  V30 22 1 7 20
M  V30 23 1 8 21
M  V30 24 1 9 22
M  V30 25 1 12 23
M  V30 26 1 13 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11885

>  <DATABASE_ID>
DB01976

>  <SMILES>
NC1=CC=CC2=C1C=C1C=CC=CC1=C2

$$$$
DB02370
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.5598 3.2498 3.0949 0
M  V30 2 C 3.5225 2.2278 2.4256 0
M  V30 3 O 4.5727 1.8782 1.6548 0
M  V30 4 C 2.3427 1.2568 2.3033 0 CFG=1
M  V30 5 N 1.5955 1.2312 3.5769 0
M  V30 6 C 1.4699 1.6885 1.1158 0
M  V30 7 C 0.3939 0.6608 0.7453 0
M  V30 8 C -0.3758 1.0979 -0.5061 0
M  V30 9 C -1.5385 0.1668 -0.8727 0
M  V30 10 N -1.0611 -1.1556 -1.2836 0
M  V30 11 C -2.1768 -2.0655 -1.6344 0 CFG=1
M  V30 12 C -2.8817 -1.6196 -2.9182 0
M  V30 13 C -1.6471 -3.4926 -1.7726 0
M  V30 14 O -3.9184 -0.9719 -2.9699 0
M  V30 15 O -2.2352 -1.9457 -4.0556 0
M  V30 16 H 5.2379 2.5738 1.8405 0
M  V30 17 H 2.7476 0.2519 2.1381 0
M  V30 18 H 1.4137 2.1958 3.8653 0
M  V30 19 H 0.6896 0.7881 3.4526 0
M  V30 20 H 2.1129 1.8562 0.2414 0
M  V30 21 H 0.9974 2.6562 1.3316 0
M  V30 22 H -0.3126 0.5357 1.573 0
M  V30 23 H 0.873 -0.3094 0.5737 0
M  V30 24 H -0.785 2.1025 -0.3392 0
M  V30 25 H 0.314 1.1785 -1.3557 0
M  V30 26 H -2.0918 0.6388 -1.6921 0
M  V30 27 H -2.2182 0.0799 -0.0165 0
M  V30 28 H -0.5269 -1.5757 -0.5249 0
M  V30 29 H -2.9256 -2.0733 -0.8321 0
M  V30 30 H -2.4449 -4.1724 -2.0917 0
M  V30 31 H -0.8421 -3.5596 -2.5134 0
M  V30 32 H -1.255 -3.8584 -0.8171 0
M  V30 33 H -2.7664 -1.5203 -4.759 0
M  V30 END ATOM
M  V30 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 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 11 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 13 32
M  V30 32 1 15 33
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
>  <Molecule Name>
17754073

>  <DATABASE_ID>
DB02370

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

$$$$
DB02294
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4806 2.8864 1.282 0
M  V30 2 C -0.7006 1.5228 0.906 0 CFG=1
M  V30 3 C -0.7669 1.4461 -0.5677 0
M  V30 4 C 0.4655 0.677 1.4548 0 CFG=1
M  V30 5 N -1.3252 2.2693 -1.4288 0
M  V30 6 N -0.2077 0.4127 -1.2639 0
M  V30 7 O 0.3272 0.5321 2.8782 0
M  V30 8 C 0.4679 -0.7235 0.8163 0 CFG=2
M  V30 9 N -1.0702 1.737 -2.6727 0
M  V30 10 N -0.3642 0.6166 -2.5791 0
M  V30 11 C 0.6315 -0.6375 -0.719 0 CFG=1
M  V30 12 O -0.7593 -1.3799 1.1744 0
M  V30 13 C 0.3972 -1.9868 -1.4024 0
M  V30 14 O 1.3658 -2.9327 -0.9492 0
M  V30 15 H -1.0616 3.425 0.7088 0
M  V30 16 H -1.6532 1.2156 1.3514 0
M  V30 17 H 1.4271 1.1738 1.2743 0
M  V30 18 H 0.2624 1.4433 3.23 0
M  V30 19 H 1.2756 -1.3273 1.2466 0
M  V30 20 H 1.6616 -0.3124 -0.9214 0
M  V30 21 H -0.7738 -1.38 2.1548 0
M  V30 22 H 0.5078 -1.9044 -2.4889 0
M  V30 23 H -0.6047 -2.3786 -1.1968 0
M  V30 24 H 1.1396 -3.7865 -1.3609 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 11 13
M  V30 13 1 13 14
M  V30 14 1 8 11
M  V30 15 2 9 10
M  V30 16 1 1 15
M  V30 17 1 2 16
M  V30 18 1 4 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 13 22
M  V30 24 1 13 23
M  V30 25 1 14 24
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
>  <Molecule Name>
5288483

>  <DATABASE_ID>
DB02294

>  <SMILES>
[H][C@]1(O)C2=NN=NN2[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O

$$$$
DB02408
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4729 -0.5424 -2.2488 0
M  V30 2 C 0.47 -0.8005 -1.2691 0
M  V30 3 O -0.7378 -0.9991 -1.9947 0
M  V30 4 C 0.3345 0.4234 -0.2815 0 CFG=1
M  V30 5 C 0.8502 -2.1233 -0.5352 0
M  V30 6 N 1.6194 0.7828 0.3593 0
M  V30 7 C -0.2276 1.6853 -0.981 0
M  V30 8 N -0.1574 -2.5573 0.4434 0
M  V30 9 C -0.5672 2.8151 0.0025 0
M  V30 10 C 0.1508 -3.8607 1.0301 0
M  V30 11 C -1.1865 4.0116 -0.7216 0
M  V30 12 C 1.0414 -3.9313 2.2376 0
M  V30 13 C -0.4301 -4.1937 2.3751 0
M  V30 14 C -1.5263 5.134 0.2462 0
M  V30 15 H 1.2802 0.3433 -2.5973 0
M  V30 16 H -0.6226 -1.8388 -2.4697 0
M  V30 17 H -0.3818 0.1562 0.5052 0
M  V30 18 H 0.9722 -2.9106 -1.2914 0
M  V30 19 H 1.8276 -2.0117 -0.0506 0
M  V30 20 H 2.3557 0.7488 -0.3482 0
M  V30 21 H 1.8593 0.0534 1.0326 0
M  V30 22 H -1.1412 1.4223 -1.5276 0
M  V30 23 H 0.4861 2.0646 -1.7225 0
M  V30 24 H -1.0791 -2.5558 0.0015 0
M  V30 25 H 0.3362 3.1425 0.5298 0
M  V30 26 H -1.2684 2.4431 0.7595 0
M  V30 27 H 0.2152 -4.686 0.323 0
M  V30 28 H -0.4904 4.3889 -1.4797 0
M  V30 29 H -2.0984 3.7 -1.2443 0
M  V30 30 H 1.7183 -4.7732 2.3194 0
M  V30 31 H 1.4288 -3.007 2.6504 0
M  V30 32 H -0.7503 -5.2136 2.5516 0
M  V30 33 H -1.0304 -3.4456 2.8802 0
M  V30 34 H -1.9679 5.9783 -0.2923 0
M  V30 35 H -2.2459 4.7979 0.9997 0
M  V30 36 H -0.6297 5.4919 0.7624 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 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 12 13
M  V30 15 1 1 15
M  V30 16 1 3 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 6 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 12 30
M  V30 31 1 12 31
M  V30 32 1 13 32
M  V30 33 1 13 33
M  V30 34 1 14 34
M  V30 35 1 14 35
M  V30 36 1 14 36
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
>  <Molecule Name>
448219

>  <DATABASE_ID>
DB02408

>  <SMILES>
[H][C@](N)(CCCC)C(O)(O)CNC1CC1

$$$$
DB01925
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 2.4233 1.4534 -0.7265 0
M  V30 2 C 1.2094 1.6263 0.4964 0
M  V30 3 C 0.0382 0.8461 0.496 0
M  V30 4 C 1.4249 2.5921 1.4865 0
M  V30 5 C -0.2351 -0.1799 -0.5204 0
M  V30 6 C -0.9057 1.0696 1.5161 0
M  V30 7 C 0.477 2.7947 2.4887 0
M  V30 8 C 0.303 -1.4702 -0.4386 0
M  V30 9 C -1.0789 0.11 -1.6081 0
M  V30 10 C -0.6886 2.0341 2.5033 0
M  V30 11 O 1.0721 -1.8333 0.6363 0
M  V30 12 C 0.0422 -2.4185 -1.4286 0
M  V30 13 C -1.3671 -0.8575 -2.5784 0
M  V30 14 O 0.646 -3.6432 -1.3827 0
M  V30 15 C -0.8031 -2.1288 -2.4886 0
M  V30 16 H 2.3324 3.1905 1.4792 0
M  V30 17 H -1.8199 0.4792 1.5466 0
M  V30 18 H 0.6488 3.5446 3.2568 0
M  V30 19 H -1.5186 1.1013 -1.704 0
M  V30 20 H -1.4295 2.1871 3.2842 0
M  V30 21 H 0.8372 -2.7583 0.8332 0
M  V30 22 H -2.0224 -0.612 -3.4104 0
M  V30 23 H 1.5588 -3.474 -1.082 0
M  V30 24 H -1.0061 -2.8769 -3.2488 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 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 7 10
M  V30 16 1 13 15
M  V30 17 1 4 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 13 22
M  V30 24 1 14 23
M  V30 25 1 15 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
178518

>  <DATABASE_ID>
DB01925

>  <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1

$$$$
DB01974
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 1.0471 0.6443 0.3221 0
M  V30 2 C -0.7068 0.2201 0.49 0 CFG=1
M  V30 3 C 0.9317 2.4602 0.5331 0
M  V30 4 N -1.5336 0.895 -0.5181 0
M  V30 5 C -0.8815 -1.2197 0.2244 0
M  V30 6 C 2.3024 3.1573 0.5836 0 CFG=2
M  V30 7 O -2.0103 -0.1573 -1.4355 0
M  V30 8 C -1.625 -1.3661 -0.8681 0
M  V30 9 N 3.1982 2.7984 -0.544 0
M  V30 10 C 2.9918 2.8873 1.9243 0
M  V30 11 C -2.0647 -2.6017 -1.5915 0 CFG=2
M  V30 12 O 3.9859 2.2075 2.1269 0
M  V30 13 O 2.3768 3.5005 2.9596 0
M  V30 14 N -3.4862 -2.8942 -1.2685 0
M  V30 15 C -1.178 -3.8439 -1.3284 0
M  V30 16 O 0.0285 -3.8809 -1.1508 0
M  V30 17 O -1.8766 -5.0074 -1.3658 0
M  V30 18 H -1.0464 0.4728 1.4997 0
M  V30 19 H 0.3679 2.8637 -0.3147 0
M  V30 20 H 0.3649 2.6665 1.4473 0
M  V30 21 H -2.424 1.1458 -0.0911 0
M  V30 22 H -0.4463 -2.0084 0.8183 0
M  V30 23 H 2.1488 4.2417 0.5248 0
M  V30 24 H 2.6325 2.6549 -1.3809 0
M  V30 25 H 3.5851 1.8713 -0.3368 0
M  V30 26 H -1.9996 -2.4232 -2.6719 0
M  V30 27 H 2.9422 3.261 3.7249 0
M  V30 28 H -3.5385 -3.1323 -0.2781 0
M  V30 29 H -3.7165 -3.7709 -1.7442 0
M  V30 30 H -1.1868 -5.692 -1.2296 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 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 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 6 23
M  V30 24 1 9 24
M  V30 25 1 9 25
M  V30 26 1 11 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 6 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753762

>  <DATABASE_ID>
DB01974

>  <SMILES>
[H][C@](N)(CS[C@@]1([H])NOC(=C1)[C@]([H])(N)C(O)=O)C(O)=O

$$$$
DB02473
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.318 0.8747 0.5566 0
M  V30 2 C 0.4574 -0.1414 -0.113 0
M  V30 3 N -0.4027 -1.2243 -0.1577 0
M  V30 4 C 1.689 -0.2821 -0.939 0
M  V30 5 C -1.651 -1.3384 0.4904 0
M  V30 6 C 2.8824 0.269 -0.4554 0
M  V30 7 C 1.6705 -0.9193 -2.1837 0
M  V30 8 C -2.3483 -0.2478 1.0183 0
M  V30 9 C -2.2181 -2.6167 0.5678 0
M  V30 10 C 4.0715 0.1645 -1.1932 0
M  V30 11 C 2.8481 -1.0267 -2.9283 0
M  V30 12 C -3.5916 -0.4362 1.6332 0
M  V30 13 C -3.4534 -2.8121 1.1884 0
M  V30 14 C 4.0547 -0.4935 -2.4464 0
M  V30 15 C 5.2761 0.7018 -0.7111 0
M  V30 16 C -4.4076 0.6874 2.1961 0
M  V30 17 C -4.1347 -1.7245 1.7384 0
M  V30 18 C 5.2438 -0.5962 -3.1856 0
M  V30 19 C 6.454 0.5896 -1.4523 0
M  V30 20 N -5.353 0.5029 3.0632 0
M  V30 21 C -4.1264 2.1224 1.7333 0
M  V30 22 C -5.4684 -1.8882 2.4097 0
M  V30 23 C 6.436 -0.0599 -2.6876 0
M  V30 24 C -5.5896 -0.8662 3.5344 0
M  V30 25 C -3.2555 2.8317 2.7671 0
M  V30 26 C -5.4269 2.8939 1.5026 0
M  V30 27 C 7.6844 -0.1754 -3.4837 0
M  V30 28 N 8.8261 -0.4493 -2.9384 0
M  V30 29 N 7.6591 0.0104 -4.8253 0
M  V30 30 H -0.075 -2.0551 -0.633 0
M  V30 31 H 2.8783 0.78 0.5068 0
M  V30 32 H 0.7467 -1.3091 -2.6029 0
M  V30 33 H -1.9247 0.7472 0.9564 0
M  V30 34 H -1.702 -3.4809 0.1571 0
M  V30 35 H 2.8147 -1.5227 -3.8968 0
M  V30 36 H -3.8744 -3.8133 1.2458 0
M  V30 37 H 5.3047 1.2187 0.2466 0
M  V30 38 H 5.2488 -1.1139 -4.1419 0
M  V30 39 H 7.3713 1.0317 -1.0713 0
M  V30 40 H -3.6007 2.1024 0.7734 0
M  V30 41 H -5.5759 -2.8972 2.8231 0
M  V30 42 H -6.2596 -1.7376 1.6655 0
M  V30 43 H -6.5983 -0.919 3.9587 0
M  V30 44 H -4.8882 -1.0906 4.3479 0
M  V30 45 H -3.7641 2.9049 3.735 0
M  V30 46 H -2.3178 2.2906 2.9315 0
M  V30 47 H -3.007 3.8456 2.4365 0
M  V30 48 H -5.9865 3.0376 2.4336 0
M  V30 49 H -5.2189 3.8834 1.0818 0
M  V30 50 H -6.077 2.3577 0.8026 0
M  V30 51 H 8.7263 -0.6035 -1.9307 0
M  V30 52 H 6.8521 0.3522 -5.3255 0
M  V30 53 H 8.5432 -0.0575 -5.3137 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 10 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 14 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 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 11 14
M  V30 30 1 13 17
M  V30 31 2 19 23
M  V30 32 1 22 24
M  V30 33 1 3 30
M  V30 34 1 6 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 11 35
M  V30 39 1 13 36
M  V30 40 1 15 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 45 1 22 42
M  V30 46 1 24 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 28 51
M  V30 55 1 29 52
M  V30 56 1 29 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447735

>  <DATABASE_ID>
DB02473

>  <SMILES>
CC(C)C1=NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

$$$$
DB02207
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 3.1424 0.0 -1.4494 0
M  V30 2 N 1.9611 0.3559 -1.5507 0 CHG=1
M  V30 3 O 1.4954 1.0092 -2.4971 0 CHG=-1
M  V30 4 C 1.0319 -0.0146 -0.4811 0
M  V30 5 C -0.3275 0.3373 -0.4958 0
M  V30 6 C 1.4954 -0.7555 0.6213 0
M  V30 7 N -1.0864 1.0399 -1.3984 0
M  V30 8 C -1.205 -0.0174 0.5229 0
M  V30 9 C 0.6275 -1.1203 1.6534 0
M  V30 10 N -2.3772 1.1659 -1.0445 0
M  V30 11 C -0.7257 -0.7581 1.6176 0
M  V30 12 C -2.4471 0.5227 0.1232 0
M  V30 13 H 2.54 -1.0575 0.6886 0
M  V30 14 H -0.774 1.4558 -2.2724 0
M  V30 15 H 1.0054 -1.6938 2.4981 0
M  V30 16 H -1.3918 -1.0474 2.4264 0
M  V30 17 H -3.3985 0.4722 0.6372 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 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 8 12
M  V30 12 1 9 11
M  V30 13 2 10 12
M  V30 14 1 6 13
M  V30 15 1 7 14
M  V30 16 1 9 15
M  V30 17 1 11 16
M  V30 18 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1893

>  <DATABASE_ID>
DB02207

>  <SMILES>
O=N(=O)C1=CC=CC2=CNN=C12

$$$$
DB01744
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 -1.1949 -2.5505 -0.7168 0
M  V30 2 C -1.0024 -1.3889 -0.3929 0
M  V30 3 C 0.3037 -0.811 0.1612 0 CFG=1
M  V30 4 C -2.0426 -0.2879 -0.4528 0
M  V30 5 C 0.2281 0.628 -0.4192 0
M  V30 6 C -0.0033 -0.6208 1.6646 0
M  V30 7 C 1.5343 -1.6309 -0.1417 0
M  V30 8 C -1.197 0.8576 0.1563 0 CFG=2
M  V30 9 C 0.3128 0.7066 -1.9572 0
M  V30 10 C 1.285 1.6065 0.1288 0
M  V30 11 C -1.0186 0.5438 1.6638 0
M  V30 12 H -2.3286 -0.0887 -1.4877 0
M  V30 13 H -2.9171 -0.5374 0.1524 0
M  V30 14 H -0.4406 -1.5185 2.1169 0
M  V30 15 H 0.8898 -0.3576 2.2411 0
M  V30 16 H 1.466 -2.6224 0.3192 0
M  V30 17 H 2.4396 -1.1472 0.238 0
M  V30 18 H 1.6563 -1.785 -1.2189 0
M  V30 19 H -1.6243 1.8464 -0.0272 0
M  V30 20 H -0.3072 -0.0292 -2.4761 0
M  V30 21 H 1.3407 0.5382 -2.2984 0
M  V30 22 H 0.0041 1.6985 -2.3061 0
M  V30 23 H 1.0528 2.6311 -0.1837 0
M  V30 24 H 2.2802 1.3582 -0.2571 0
M  V30 25 H 1.3682 1.6167 1.2178 0
M  V30 26 H -0.6196 1.4067 2.2072 0
M  V30 27 H -1.96 0.2606 2.1464 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 5 8
M  V30 12 1 8 11
M  V30 13 1 4 12
M  V30 14 1 4 13
M  V30 15 1 6 14
M  V30 16 1 6 15
M  V30 17 1 7 16
M  V30 18 1 7 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
159055

>  <DATABASE_ID>
DB01744

>  <SMILES>
[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C

$$$$
DB02339
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 Br 6.9516 -4.3104 8.1539 0
M  V30 2 C 6.3318 -3.0388 6.9002 0
M  V30 3 C 7.1952 -2.558 5.918 0
M  V30 4 C 5.0146 -2.5887 6.9651 0
M  V30 5 C 6.7363 -1.6173 4.9913 0
M  V30 6 C 4.5566 -1.6491 6.0371 0
M  V30 7 C 5.4134 -1.1564 5.0437 0
M  V30 8 C 4.9301 -0.183 4.0827 0
M  V30 9 C 3.7411 -0.1672 3.2917 0
M  V30 10 C 5.6003 0.9856 3.7807 0
M  V30 11 C 3.7835 1.0183 2.5675 0
M  V30 12 C 2.6404 -1.0221 3.0943 0
M  V30 13 O 4.913 1.7167 2.8655 0
M  V30 14 C 2.801 1.4205 1.6664 0
M  V30 15 C 1.6326 -0.6425 2.1903 0
M  V30 16 C 1.7092 0.563 1.4859 0
M  V30 17 O 0.7832 1.0219 0.5862 0
M  V30 18 C -0.3606 0.2022 0.3461 0
M  V30 19 C -1.2394 0.9136 -0.6798 0
M  V30 20 C -2.5001 0.1111 -0.9953 0
M  V30 21 C -3.3714 0.8275 -2.029 0
M  V30 22 C -4.6371 0.0229 -2.3417 0
M  V30 23 C -5.5787 0.7416 -3.3221 0
M  V30 24 N -4.9539 1.08 -4.6115 0
M  V30 25 C -4.7841 -0.104 -5.4685 0
M  V30 26 C -5.7657 2.0927 -5.2992 0
M  V30 27 C -3.7331 0.0288 -6.5429 0
M  V30 28 C -2.802 0.9871 -6.6553 0
M  V30 29 H 8.2225 -2.9084 5.8619 0
M  V30 30 H 4.3389 -2.9577 7.7323 0
M  V30 31 H 7.4179 -1.2596 4.2224 0
M  V30 32 H 3.5299 -1.2958 6.1068 0
M  V30 33 H 6.5265 1.428 4.1213 0
M  V30 34 H 2.5682 -1.967 3.6248 0
M  V30 35 H 2.8836 2.3575 1.1288 0
M  V30 36 H 0.7972 -1.3235 2.0598 0
M  V30 37 H -0.9252 0.0637 1.2761 0
M  V30 38 H -0.049 -0.7704 -0.053 0
M  V30 39 H -1.5073 1.9081 -0.3011 0
M  V30 40 H -0.6599 1.0869 -1.5952 0
M  V30 41 H -3.0753 -0.0457 -0.0747 0
M  V30 42 H -2.2201 -0.879 -1.3746 0
M  V30 43 H -2.7888 0.9821 -2.9447 0
M  V30 44 H -3.6509 1.8182 -1.6503 0
M  V30 45 H -4.3618 -0.9669 -2.7215 0
M  V30 46 H -5.1892 -0.1516 -1.4093 0
M  V30 47 H -6.4814 0.1356 -3.475 0
M  V30 48 H -5.9058 1.6636 -2.8226 0
M  V30 49 H -5.7393 -0.379 -5.9353 0
M  V30 50 H -4.4797 -0.9737 -4.8756 0
M  V30 51 H -5.3224 2.3848 -6.2568 0
M  V30 52 H -6.7872 1.7422 -5.488 0
M  V30 53 H -5.8228 3.0076 -4.6981 0
M  V30 54 H -3.739 -0.7647 -7.2874 0
M  V30 55 H -2.729 1.7937 -5.9315 0
M  V30 56 H -2.0847 0.9769 -7.469 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 2 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 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 25 27
M  V30 27 2 27 28
M  V30 28 1 6 7
M  V30 29 1 11 13
M  V30 30 1 15 16
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 10 33
M  V30 36 1 12 34
M  V30 37 1 14 35
M  V30 38 1 15 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 20 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 21 44
M  V30 47 1 22 45
M  V30 48 1 22 46
M  V30 49 1 23 47
M  V30 50 1 23 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 28 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447560

>  <DATABASE_ID>
DB02339

>  <SMILES>
CN(CCCCCCOC1=CC=C2C(OC=C2C2=CC=C(Br)C=C2)=C1)CC=C

$$$$
DB02419
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 1.8836 -0.3921 -1.648 0
M  V30 2 C 1.7005 -0.4125 -0.4438 0
M  V30 3 O 1.9217 -1.4354 0.4112 0
M  V30 4 C 1.1079 0.767 0.3349 0
M  V30 5 C 2.4887 -2.5934 -0.2081 0
M  V30 6 O 1.8811 1.5229 0.9143 0
M  V30 7 N -0.2811 0.8997 0.3292 0
M  V30 8 C 2.6963 -3.6489 0.8604 0
M  V30 9 C -1.1984 -0.0142 -0.3472 0
M  V30 10 C -0.8993 2.0036 1.053 0
M  V30 11 C -2.1212 0.7509 -1.2928 0
M  V30 12 C -1.8184 2.8057 0.1348 0
M  V30 13 C -2.8273 1.8985 -0.5699 0
M  V30 14 H 3.4504 -2.336 -0.6659 0
M  V30 15 H 1.8053 -2.9743 -0.9756 0
M  V30 16 H 3.1294 -4.5574 0.4326 0
M  V30 17 H 3.3614 -3.2761 1.6464 0
M  V30 18 H 1.7458 -3.9026 1.3414 0
M  V30 19 H -1.785 -0.5176 0.4305 0
M  V30 20 H -0.6652 -0.7894 -0.9015 0
M  V30 21 H -1.472 1.5709 1.882 0
M  V30 22 H -0.1428 2.6645 1.4878 0
M  V30 23 H -2.8628 0.0693 -1.7235 0
M  V30 24 H -1.5326 1.159 -2.124 0
M  V30 25 H -2.3459 3.5731 0.7119 0
M  V30 26 H -1.2149 3.3244 -0.6205 0
M  V30 27 H -3.529 1.4896 0.1674 0
M  V30 28 H -3.416 2.4827 -1.2858 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 12 13
M  V30 14 1 5 14
M  V30 15 1 5 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 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
104406

>  <DATABASE_ID>
DB02419

>  <SMILES>
CCOC(=O)C(=O)N1CCCCC1

$$$$
DB02184
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.2907 0.3287 0.5753 0
M  V30 2 C 1.5519 0.0199 1.0414 0
M  V30 3 C 0.6294 0.2328 -0.1673 0 CFG=1
M  V30 4 O 0.9207 -0.7483 -1.1763 0
M  V30 5 C -0.853 0.0782 0.2302 0 CFG=2
M  V30 6 O -1.0714 -1.2692 0.6776 0
M  V30 7 C -1.7797 0.3733 -0.958 0
M  V30 8 S -3.5233 0.4256 -0.4277 0
M  V30 9 H 3.1805 1.6569 0.4198 0
M  V30 10 H 1.4967 -1.0134 1.3974 0
M  V30 11 H 1.2886 0.6932 1.8627 0
M  V30 12 H 0.7878 1.2273 -0.6017 0
M  V30 13 H 1.8917 -0.7465 -1.2918 0
M  V30 14 H -1.0768 0.7522 1.0655 0
M  V30 15 H -0.675 -1.8401 -0.0119 0
M  V30 16 H -1.6989 -0.4072 -1.721 0
M  V30 17 H -1.5382 1.3378 -1.4145 0
M  V30 18 H -3.4991 -0.7508 0.2208 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
>  <Molecule Name>
446094

>  <DATABASE_ID>
DB02184

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

$$$$
DB02416
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 I 0.0814 -0.5702 -3.4252 0
M  V30 2 C 1.2322 0.5786 -2.0755 0 CFG=1
M  V30 3 N 0.2722 1.1289 -1.0625 0
M  V30 4 C 2.2048 -0.2397 -1.3115 0
M  V30 5 N 0.713 0.5748 0.1986 0
M  V30 6 C 3.3235 -0.931 -1.6733 0
M  V30 7 C 1.8578 -0.2297 0.0215 0
M  V30 8 C -0.1459 0.2879 1.3456 0 CFG=2
M  V30 9 N 4.0615 -1.5677 -0.7547 0
M  V30 10 N 3.7943 -0.9644 -2.969 0
M  V30 11 N 2.5415 -0.8698 0.9698 0
M  V30 12 O -1.0186 -0.8209 1.0248 0
M  V30 13 C -1.0434 1.4862 1.7005 0 CFG=2
M  V30 14 C 3.6253 -1.5167 0.5202 0
M  V30 15 C -2.378 -0.3524 1.0876 0 CFG=1
M  V30 16 O -1.314 1.5462 3.1147 0
M  V30 17 C -2.33 1.1628 0.9603 0 CFG=1
M  V30 18 C -3.174 -1.0186 -0.0299 0
M  V30 19 O -3.4374 1.8256 1.5705 0
M  V30 20 O -3.19 -2.4313 0.1653 0
M  V30 21 H 1.743 1.4096 -2.5748 0
M  V30 22 H 0.4294 2.1398 -1.0339 0
M  V30 23 H 0.4474 0.0027 2.2223 0
M  V30 24 H 3.1243 -1.0895 -3.7153 0
M  V30 25 H 4.6552 -1.494 -3.0525 0
M  V30 26 H -0.6221 2.4569 1.422 0
M  V30 27 H 4.2171 -2.0499 1.2567 0
M  V30 28 H -2.7861 -0.6621 2.0579 0
M  V30 29 H -2.1949 1.9701 3.1836 0
M  V30 30 H -2.2617 1.4778 -0.0861 0
M  V30 31 H -4.2091 -0.6655 -0.0458 0
M  V30 32 H -2.7209 -0.8297 -1.0081 0
M  V30 33 H -4.2425 1.5704 1.0846 0
M  V30 34 H -2.2589 -2.6838 0.3258 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 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 8 12
M  V30 12 1 8 13
M  V30 13 2 9 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 17 19
M  V30 19 1 18 20
M  V30 20 1 5 7
M  V30 21 1 11 14
M  V30 22 1 15 17
M  V30 23 1 2 21
M  V30 24 1 3 22
M  V30 25 1 8 23
M  V30 26 1 10 24
M  V30 27 1 10 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 17 30
M  V30 33 1 18 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 8 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754151

>  <DATABASE_ID>
DB02416

>  <SMILES>
[H][C@]1(I)NN(C2=NC=NC(N)=C12)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O

$$$$
DB01838
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 Br -4.1608 1.8291 -3.0777 0
M  V30 2 C -3.5544 0.7618 -1.6314 0
M  V30 3 C -4.425 -0.0668 -0.9195 0
M  V30 4 C -2.201 0.821 -1.2872 0
M  V30 5 O -5.7493 -0.1134 -1.2676 0
M  V30 6 C -3.933 -0.8383 0.1375 0
M  V30 7 C -1.7103 0.0521 -0.2241 0
M  V30 8 Br -5.0832 -1.9777 1.125 0
M  V30 9 C -2.582 -0.7836 0.4857 0
M  V30 10 C -0.285 0.1148 0.1288 0
M  V30 11 O 0.5029 -0.5934 -0.7613 0
M  V30 12 C 0.1704 0.7963 1.1981 0
M  V30 13 C 1.856 -0.6247 -0.556 0
M  V30 14 C 1.6358 0.7752 1.4561 0
M  V30 15 C -0.6398 1.6001 2.1713 0
M  V30 16 C 2.4712 0.0228 0.5095 0
M  V30 17 C 2.6227 -1.3465 -1.4723 0
M  V30 18 O 2.1291 1.3563 2.4152 0
M  V30 19 C 3.8573 -0.0437 0.6718 0
M  V30 20 C 4.0092 -1.4178 -1.3176 0
M  V30 21 C 4.6135 -0.7649 -0.2455 0
M  V30 22 O 5.9627 -0.8098 -0.0587 0
M  V30 23 H -1.5252 1.4657 -1.8459 0
M  V30 24 H -6.1973 -0.7387 -0.6696 0
M  V30 25 H -2.2035 -1.3906 1.3058 0
M  V30 26 H -1.6972 1.6655 1.9009 0
M  V30 27 H -0.581 1.1563 3.1708 0
M  V30 28 H -0.2619 2.627 2.2254 0
M  V30 29 H 2.1417 -1.8527 -2.3055 0
M  V30 30 H 4.3436 0.4607 1.5032 0
M  V30 31 H 4.596 -1.982 -2.0364 0
M  V30 32 H 6.3655 -1.3396 -0.7664 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 2 10 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 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 7 9
M  V30 23 1 14 16
M  V30 24 1 20 21
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 9 25
M  V30 28 1 15 26
M  V30 29 1 15 27
M  V30 30 1 15 28
M  V30 31 1 17 29
M  V30 32 1 19 30
M  V30 33 1 20 31
M  V30 34 1 22 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
128600

>  <DATABASE_ID>
DB01838

>  <SMILES>
CC1=C(OC2=CC=C(O)C=C2C1=O)C1=CC(Br)=C(O)C(Br)=C1

$$$$
DB01724
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 1.6688 0.2274 -0.5307 0
M  V30 2 C 0.4173 -0.4686 -0.6561 0 CFG=1
M  V30 3 C -0.6332 0.193 0.2761 0 CFG=2
M  V30 4 C -0.0063 -0.451 -2.1221 0
M  V30 5 N -0.7752 1.6297 -0.0411 0
M  V30 6 C -0.2452 -0.0073 1.7564 0
M  V30 7 O -0.3118 -1.3877 2.1066 0
M  V30 8 H 2.2929 -0.2059 -1.138 0
M  V30 9 H 0.586 -1.5069 -0.349 0
M  V30 10 H -1.6006 -0.2952 0.1068 0
M  V30 11 H -0.0672 0.5706 -2.5115 0
M  V30 12 H -0.9735 -0.9431 -2.2616 0
M  V30 13 H 0.7369 -0.9708 -2.7366 0
M  V30 14 H -1.2253 2.1171 0.73 0
M  V30 15 H 0.1718 2.012 -0.118 0
M  V30 16 H 0.7662 0.3593 1.9616 0
M  V30 17 H -0.9437 0.5283 2.4087 0
M  V30 18 H -0.021 -1.4554 3.0326 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 6 7
M  V30 7 1 1 8
M  V30 8 1 2 9
M  V30 9 1 3 10
M  V30 10 1 4 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2033049

>  <DATABASE_ID>
DB01724

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

$$$$
DB02033
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.893 -3.2434 -1.5396 0
M  V30 2 O -4.6707 -4.2696 -0.876 0
M  V30 3 O -3.7658 -3.2201 -2.9816 0
M  V30 4 N -4.5183 -1.762 -1.0077 0
M  V30 5 C -2.2593 -3.2718 -0.8365 0
M  V30 6 C -3.7515 -0.5848 -1.2364 0
M  V30 7 C -1.1555 -2.9304 -1.6245 0
M  V30 8 C -2.0944 -3.6569 0.497 0
M  V30 9 C -3.1521 0.0535 -0.1486 0
M  V30 10 C -3.536 -0.1164 -2.5294 0
M  V30 11 C 0.1202 -2.9488 -1.0623 0
M  V30 12 C -0.8152 -3.6717 1.051 0
M  V30 13 C -2.3178 1.1682 -0.3409 0
M  V30 14 C -2.7079 0.9841 -2.7377 0
M  V30 15 C 0.288 -3.3171 0.2731 0
M  V30 16 C -2.0949 1.615 -1.6532 0
M  V30 17 C -1.6302 1.8085 0.8664 0 CFG=1
M  V30 18 C -0.192 1.3276 1.0037 0
M  V30 19 C -1.8644 3.3158 0.8841 0
M  V30 20 C -0.0162 0.1475 1.8841 0
M  V30 21 C 0.8997 1.8837 0.4509 0
M  V30 22 C -3.122 3.8897 1.4953 0
M  V30 23 C -1.8013 4.0765 2.1881 0
M  V30 24 O -0.9634 -0.4099 2.4306 0
M  V30 25 O 1.2594 -0.2757 2.1018 0
M  V30 26 O 0.7766 3.0065 -0.3444 0
M  V30 27 C 2.252 1.344 0.6224 0
M  V30 28 C 2.3844 0.2974 1.4613 0
M  V30 29 C 3.3533 1.9868 -0.2152 0
M  V30 30 C 3.6509 -0.4177 1.8367 0
M  V30 31 C 4.7592 1.3892 -0.3571 0
M  V30 32 C 4.103 -1.4695 0.8224 0
M  V30 33 C 4.8654 0.0646 -1.1109 0
M  V30 34 C 3.9814 -1.0904 -0.6535 0
M  V30 35 H -4.9625 -1.858 -0.0961 0
M  V30 36 H -1.2829 -2.6411 -2.6651 0
M  V30 37 H -2.9487 -3.9384 1.1076 0
M  V30 38 H -3.3042 -0.3337 0.8568 0
M  V30 39 H -4.0014 -0.6077 -3.3802 0
M  V30 40 H 0.9831 -2.6764 -1.6643 0
M  V30 41 H -0.6769 -3.9526 2.0924 0
M  V30 42 H -2.5296 1.3441 -3.7477 0
M  V30 43 H 1.2814 -3.3291 0.7129 0
M  V30 44 H -1.4317 2.4553 -1.8464 0
M  V30 45 H -2.1773 1.4591 1.7533 0
M  V30 46 H -1.4855 3.8238 0.0053 0
M  V30 47 H -3.8418 3.2135 1.9427 0
M  V30 48 H -3.5707 4.7497 1.0106 0
M  V30 49 H -1.3577 5.0656 2.1759 0
M  V30 50 H -1.6316 3.5273 3.1074 0
M  V30 51 H 1.5301 3.596 -0.1776 0
M  V30 52 H 3.499 3.0028 0.1775 0
M  V30 53 H 2.9737 2.101 -1.2405 0
M  V30 54 H 4.4465 0.2959 2.0594 0
M  V30 55 H 3.4998 -0.9256 2.7997 0
M  V30 56 H 5.3567 2.1171 -0.9249 0
M  V30 57 H 5.2695 1.3362 0.6065 0
M  V30 58 H 5.1398 -1.7507 1.0443 0
M  V30 59 H 3.5066 -2.3767 0.9815 0
M  V30 60 H 5.9129 -0.2606 -1.0747 0
M  V30 61 H 4.6488 0.2519 -2.1707 0
M  V30 62 H 2.9365 -0.8904 -0.9155 0
M  V30 63 H 4.2567 -1.9721 -1.2472 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 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 21 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 12 15
M  V30 35 1 14 16
M  V30 36 1 22 23
M  V30 37 2 27 28
M  V30 38 1 33 34
M  V30 39 1 4 35
M  V30 40 1 7 36
M  V30 41 1 8 37
M  V30 42 1 9 38
M  V30 43 1 10 39
M  V30 44 1 11 40
M  V30 45 1 12 41
M  V30 46 1 14 42
M  V30 47 1 15 43
M  V30 48 1 16 44
M  V30 49 1 17 45
M  V30 50 1 19 46
M  V30 51 1 22 47
M  V30 52 1 22 48
M  V30 53 1 23 49
M  V30 54 1 23 50
M  V30 55 1 26 51
M  V30 56 1 29 52
M  V30 57 1 29 53
M  V30 58 1 30 54
M  V30 59 1 30 55
M  V30 60 1 31 56
M  V30 61 1 31 57
M  V30 62 1 32 58
M  V30 63 1 32 59
M  V30 64 1 33 60
M  V30 65 1 33 61
M  V30 66 1 34 62
M  V30 67 1 34 63
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
>  <Molecule Name>
54687250

>  <DATABASE_ID>
DB02033

>  <SMILES>
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2

$$$$
DB01822
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 S -1.9513 0.848 0.7632 0
M  V30 2 S -1.6302 1.1222 -1.2411 0
M  V30 3 C -0.9908 -0.6716 1.0464 0
M  V30 4 C 0.1909 1.1789 -1.2683 0
M  V30 5 C 0.4979 -0.4994 0.6961 0 CFG=1
M  V30 6 C 0.7871 -0.1517 -0.7801 0 CFG=1
M  V30 7 O 1.1212 0.4756 1.542 0
M  V30 8 O 0.3804 -1.2356 -1.6286 0
M  V30 9 H -1.4388 -1.4951 0.4805 0
M  V30 10 H -1.0897 -0.9099 2.1108 0
M  V30 11 H 0.5493 2.0278 -0.6771 0
M  V30 12 H 0.4824 1.3474 -2.3103 0
M  V30 13 H 0.9872 -1.4574 0.9133 0
M  V30 14 H 1.8754 -0.069 -0.8918 0
M  V30 15 H 0.9104 0.2528 2.4657 0
M  V30 16 H -0.5446 -1.0687 -1.8916 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 5 6
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 7 15
M  V30 16 1 8 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439407

>  <DATABASE_ID>
DB01822

>  <SMILES>
O[C@H]1CSSC[C@@H]1O

$$$$
DB02195
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.0942 0.9688 2.0191 0
M  V30 2 C 3.8313 0.877 1.5823 0
M  V30 3 C 2.7845 1.1723 2.4473 0
M  V30 4 C 3.5875 0.4917 0.2695 0
M  V30 5 C 1.4675 1.0753 1.9929 0
M  V30 6 C 2.2712 0.3962 -0.1874 0
M  V30 7 C 1.1999 0.6767 0.6749 0
M  V30 8 C -0.179 0.5805 0.2116 0
M  V30 9 C -0.7422 -0.5381 -0.4129 0
M  V30 10 C -1.1961 1.5788 0.3102 0
M  V30 11 N -2.0307 -0.1688 -0.7388 0
M  V30 12 C -0.182 -1.8646 -0.7204 0
M  V30 13 N -1.1341 2.8186 0.8613 0
M  V30 14 C -2.3469 1.0816 -0.2875 0
M  V30 15 O -2.9429 -0.9796 -1.4113 0
M  V30 16 C 0.583 -2.5482 0.2285 0
M  V30 17 C -0.3035 -2.4272 -1.9931 0
M  V30 18 C -2.2776 3.5318 0.7981 0
M  V30 19 C -3.5247 1.8327 -0.3429 0
M  V30 20 C 1.1552 -3.7614 -0.1188 0
M  V30 21 C 0.3047 -3.6473 -2.2458 0
M  V30 22 C -3.4663 3.1007 0.2272 0
M  V30 23 N 1.0312 -4.328 -1.3364 0
M  V30 24 H 2.9972 1.4809 3.4657 0
M  V30 25 H 4.4204 0.2718 -0.3903 0
M  V30 26 H 0.6515 1.3178 2.6711 0
M  V30 27 H 2.0903 0.1045 -1.2192 0
M  V30 28 H -3.0119 -0.4753 -2.2383 0
M  V30 29 H 0.7274 -2.1577 1.2305 0
M  V30 30 H -0.8508 -1.9335 -2.7871 0
M  V30 31 H -2.2157 4.521 1.2464 0
M  V30 32 H -4.4331 1.4479 -0.793 0
M  V30 33 H 1.7484 -4.3236 0.5967 0
M  V30 34 H 0.2258 -4.1194 -3.2209 0
M  V30 35 H -4.3386 3.7464 0.2293 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 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 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 6 7
M  V30 24 1 11 14
M  V30 25 1 19 22
M  V30 26 1 21 23
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 15 28
M  V30 32 1 16 29
M  V30 33 1 17 30
M  V30 34 1 18 31
M  V30 35 1 19 32
M  V30 36 1 20 33
M  V30 37 1 21 34
M  V30 38 1 22 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5288238

>  <DATABASE_ID>
DB02195

>  <SMILES>
ON1C2=CC=CN=C2C(=C1C1=CC=NC=C1)C1=CC=C(F)C=C1

$$$$
DB02519
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.7363 2.0672 -4.0548 0
M  V30 2 O -2.7595 1.0587 -4.2161 0
M  V30 3 O -1.3168 2.9206 -5.1441 0
M  V30 4 O -2.2382 3.0228 -2.8559 0
M  V30 5 C -0.296 1.256 -3.4059 0
M  V30 6 C -0.3151 0.8119 -2.0742 0
M  V30 7 C 0.8365 1.0957 -4.2252 0
M  V30 8 C 0.8155 0.1966 -1.5719 0
M  V30 9 C 1.9759 0.4721 -3.7186 0
M  V30 10 C 1.1918 -0.3927 -0.278 0
M  V30 11 C 1.9348 0.0382 -2.4053 0
M  V30 12 C 2.6051 -0.9052 -0.4318 0
M  V30 13 C 0.5874 -0.5501 0.9098 0
M  V30 14 N 2.9663 -0.603 -1.7301 0
M  V30 15 O 3.2886 -1.4658 0.4059 0
M  V30 16 N 1.1122 -1.1485 2.0474 0
M  V30 17 C -0.8175 -0.1047 1.2831 0
M  V30 18 C 0.1963 -1.1295 3.0841 0
M  V30 19 O -1.656 0.4668 0.6186 0
M  V30 20 C -0.9942 -0.5123 2.6895 0
M  V30 21 C 0.3276 -1.6187 4.3654 0
M  V30 22 C -2.0804 -0.3568 3.5283 0
M  V30 23 C -0.7579 -1.4762 5.2408 0
M  V30 24 C -1.951 -0.8512 4.8267 0
M  V30 25 H -3.0863 2.6635 -2.5182 0
M  V30 26 H -1.2055 0.954 -1.4778 0
M  V30 27 H 0.8297 1.4566 -5.2525 0
M  V30 28 H 2.8569 0.3385 -4.3368 0
M  V30 29 H 3.8711 -0.8323 -2.113 0
M  V30 30 H 2.0501 -1.5338 2.0625 0
M  V30 31 H 1.242 -2.1013 4.6933 0
M  V30 32 H -2.9887 0.1274 3.1882 0
M  V30 33 H -0.6789 -1.8545 6.2584 0
M  V30 34 H -2.7777 -0.7543 5.5275 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 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 12 14
M  V30 26 2 18 20
M  V30 27 1 23 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 9 28
M  V30 32 1 14 29
M  V30 33 1 16 30
M  V30 34 1 21 31
M  V30 35 1 22 32
M  V30 36 1 23 33
M  V30 37 1 24 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5288641

>  <DATABASE_ID>
DB02519

>  <SMILES>
[H]N1C(=O)\C(C2=C1C=CC(=C2)S(O)(=O)=O)=C1/N([H])C2=CC=CC=C2C1=O

$$$$
DB02140
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 -0.3942 -0.4731 -2.1305 0
M  V30 2 C -1.4202 0.1561 -1.9218 0
M  V30 3 N -2.5507 -0.3137 -1.3055 0
M  V30 4 C -1.5291 1.6051 -2.3917 0
M  V30 5 C -2.6538 -1.6561 -0.7393 0 CFG=2
M  V30 6 O -2.6341 2.0699 -2.6525 0
M  V30 7 C -0.2347 2.3406 -2.5587 0
M  V30 8 C -3.9149 -2.3005 -1.3523 0
M  V30 9 C -2.8115 -1.6054 0.7923 0
M  V30 10 C 0.5837 2.3041 -1.297 0
M  V30 11 O -5.0314 -2.004 -0.914 0
M  V30 12 N -3.7627 -3.1381 -2.4524 0
M  V30 13 C -1.5285 -1.2462 1.5069 0
M  V30 14 O 0.1237 2.6727 -0.2196 0
M  V30 15 N 1.8642 1.8264 -1.4499 0
M  V30 16 C -2.4928 -3.4232 -3.1019 0
M  V30 17 C -4.9266 -3.829 -2.9836 0
M  V30 18 C -0.605 -2.2416 1.8548 0
M  V30 19 C -1.2329 0.0889 1.81 0
M  V30 20 C 2.7381 1.6223 -0.3074 0
M  V30 21 C 0.5881 -1.9062 2.498 0
M  V30 22 C -0.0396 0.4214 2.4524 0
M  V30 23 C 3.3132 2.9259 0.2399 0
M  V30 24 C 0.8708 -0.5749 2.7968 0
M  V30 25 C 4.1145 2.6637 1.4869 0
M  V30 26 N 5.3942 2.2492 1.3208 0
M  V30 27 C 3.5308 2.809 2.7436 0
M  V30 28 C 6.1102 1.9892 2.4371 0
M  V30 29 C 4.2925 2.53 3.8742 0
M  V30 30 C 5.6089 2.113 3.7217 0
M  V30 31 H -3.368 0.293 -1.2826 0
M  V30 32 H -1.7618 -2.2389 -0.9836 0
M  V30 33 H 0.3045 1.9149 -3.4104 0
M  V30 34 H -0.447 3.3903 -2.7887 0
M  V30 35 H -3.1539 -2.5805 1.1649 0
M  V30 36 H -3.5953 -0.8911 1.0795 0
M  V30 37 H 2.1693 1.4664 -2.3455 0
M  V30 38 H -1.9896 -4.2182 -2.5446 0
M  V30 39 H -2.6645 -3.7503 -4.1318 0
M  V30 40 H -1.8591 -2.536 -3.1282 0
M  V30 41 H -5.8323 -3.6259 -2.4067 0
M  V30 42 H -4.7336 -4.9059 -2.965 0
M  V30 43 H -5.0854 -3.5047 -4.0165 0
M  V30 44 H -0.8076 -3.2855 1.6277 0
M  V30 45 H -1.9236 0.885 1.5398 0
M  V30 46 H 3.5422 0.9526 -0.6335 0
M  V30 47 H 2.1656 1.0956 0.4635 0
M  V30 48 H 1.2993 -2.684 2.763 0
M  V30 49 H 0.1812 1.4637 2.6675 0
M  V30 50 H 3.9582 3.3942 -0.514 0
M  V30 51 H 2.5212 3.6538 0.4524 0
M  V30 52 H 1.8031 -0.3126 3.2898 0
M  V30 53 H 2.4989 3.1325 2.8434 0
M  V30 54 H 7.133 1.6665 2.2651 0
M  V30 55 H 3.8614 2.6384 4.8654 0
M  V30 56 H 6.2294 1.8901 4.5821 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 22 24
M  V30 31 1 29 30
M  V30 32 1 3 31
M  V30 33 1 5 32
M  V30 34 1 7 33
M  V30 35 1 7 34
M  V30 36 1 9 35
M  V30 37 1 9 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 17 41
M  V30 43 1 17 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 23 51
M  V30 53 1 24 52
M  V30 54 1 27 53
M  V30 55 1 28 54
M  V30 56 1 29 55
M  V30 57 1 30 56
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
>  <Molecule Name>
5287869

>  <DATABASE_ID>
DB02140

>  <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C

$$$$
DB02289
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 -2.1578 0.9243 0.0 0
M  V30 2 C -1.2747 0.1706 0.3855 0
M  V30 3 O -1.5918 -0.9414 1.0786 0
M  V30 4 C 0.2228 0.3889 0.2304 0
M  V30 5 N 0.4867 1.6226 -0.5752 0
M  V30 6 C 0.8858 -0.7988 -0.4418 0
M  V30 7 O 0.4562 -1.4274 -1.3982 0
M  V30 8 O 2.099 -1.0953 0.0737 0
M  V30 9 H -2.573 -0.9465 1.0958 0
M  V30 10 H 0.6393 0.5329 1.2333 0
M  V30 11 H -0.0782 2.376 -0.1759 0
M  V30 12 H 0.0809 1.4737 -1.5035 0
M  V30 13 H 2.434 -1.8151 -0.5003 0
M  V30 END ATOM
M  V30 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 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
100714

>  <DATABASE_ID>
DB02289

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

$$$$
DB02047
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 4.762 0.4754 0.2376 0
M  V30 2 C 4.1429 -0.571 0.126 0
M  V30 3 O 4.3808 -1.3906 -0.9197 0
M  V30 4 C 3.0627 -1.0986 1.0521 0 CFG=2
M  V30 5 C 1.6783 -0.6639 0.6073 0
M  V30 6 C 3.3549 -0.6872 2.4969 0
M  V30 7 C 0.7246 -1.6235 0.2446 0
M  V30 8 C 1.3212 0.6897 0.5433 0
M  V30 9 C -0.5555 -1.2373 -0.1672 0
M  V30 10 C 0.0405 1.0715 0.1297 0
M  V30 11 C -0.9207 0.1158 -0.2317 0
M  V30 12 C -2.268 0.5196 -0.6667 0
M  V30 13 C -2.4457 1.4431 -1.7106 0
M  V30 14 C -3.4161 -0.0063 -0.0508 0
M  V30 15 C -3.7243 1.8266 -2.1246 0
M  V30 16 C -4.6955 0.3768 -0.4627 0
M  V30 17 C -4.8487 1.2931 -1.4999 0
M  V30 18 H 5.0552 -0.9126 -1.4461 0
M  V30 19 H 3.1297 -2.1948 1.0246 0
M  V30 20 H 3.3579 0.4011 2.6239 0
M  V30 21 H 4.3398 -1.0521 2.8093 0
M  V30 22 H 2.6066 -1.1017 3.1814 0
M  V30 23 H 0.9677 -2.6836 0.2736 0
M  V30 24 H 2.0365 1.4653 0.813 0
M  V30 25 H -1.2688 -2.008 -0.4533 0
M  V30 26 H -0.2066 2.1311 0.1021 0
M  V30 27 H -1.5808 1.8636 -2.2196 0
M  V30 28 H -3.3188 -0.7146 0.7694 0
M  V30 29 H -3.8397 2.5399 -2.9364 0
M  V30 30 H -5.5706 -0.0391 0.0295 0
M  V30 31 H -5.8432 1.5914 -1.821 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 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 10 11
M  V30 18 1 16 17
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 6 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 9 25
M  V30 27 1 10 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 17 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448006

>  <DATABASE_ID>
DB02047

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

$$$$
DB02090
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9389 -1.9569 -1.7219 0
M  V30 2 C -1.6998 -0.9855 -1.6385 0
M  V30 3 N -2.9342 -0.9656 -2.268 0
M  V30 4 C -1.2923 0.2641 -0.8306 0 CFG=1
M  V30 5 C -3.9169 0.0979 -2.0765 0
M  V30 6 C -3.3386 -2.1332 -3.0595 0
M  V30 7 N -0.0206 -0.0514 -0.1825 0
M  V30 8 C -1.1472 1.4815 -1.7504 0
M  V30 9 C -3.5052 1.3889 -2.7772 0
M  V30 10 C -4.0096 -3.2146 -2.2054 0
M  V30 11 C 0.4453 0.641 0.9032 0
M  V30 12 C -2.4698 2.2035 -2.0045 0
M  V30 13 O -5.3081 -2.7699 -1.7959 0
M  V30 14 O -0.1568 1.5843 1.4085 0
M  V30 15 C 1.7821 0.1428 1.4384 0 CFG=1
M  V30 16 C -5.9466 -3.7285 -0.9624 0
M  V30 17 C 2.79 1.3241 1.3965 0 CFG=1
M  V30 18 C 1.5577 -0.3924 2.8738 0
M  V30 19 C 4.095 0.8995 2.0501 0
M  V30 20 C 3.0877 1.7658 -0.0553 0
M  V30 21 C 0.5651 -1.5712 2.988 0
M  V30 22 O 4.7803 -0.0406 1.6509 0
M  V30 23 N 4.4609 1.6541 3.1343 0
M  V30 24 C 3.9695 3.0216 -0.1265 0
M  V30 25 C 0.3597 -1.9289 4.4632 0
M  V30 26 C 1.0373 -2.8075 2.2214 0
M  V30 27 O 5.6666 1.2988 3.7757 0
M  V30 28 C 4.2367 3.4529 -1.5645 0
M  V30 29 O 3.0173 3.8213 -2.1923 0
M  V30 30 H -2.0236 0.4418 -0.0347 0
M  V30 31 H -4.0631 0.2605 -1.0031 0
M  V30 32 H -4.8789 -0.2321 -2.4838 0
M  V30 33 H -2.4463 -2.5612 -3.5303 0
M  V30 34 H -4.0045 -1.7934 -3.8607 0
M  V30 35 H 0.4684 -0.8717 -0.5315 0
M  V30 36 H -0.4611 2.2103 -1.3004 0
M  V30 37 H -0.6959 1.1892 -2.7073 0
M  V30 38 H -3.1313 1.1723 -3.7853 0
M  V30 39 H -4.397 2.0165 -2.8977 0
M  V30 40 H -4.1248 -4.1252 -2.8041 0
M  V30 41 H -3.4022 -3.4427 -1.3219 0
M  V30 42 H -2.2612 3.119 -2.5718 0
M  V30 43 H -2.8986 2.5262 -1.0473 0
M  V30 44 H 2.1672 -0.6672 0.8081 0
M  V30 45 H -6.9326 -3.3437 -0.6882 0
M  V30 46 H -5.367 -3.8871 -0.0478 0
M  V30 47 H -6.0765 -4.6748 -1.4963 0
M  V30 48 H 2.3699 2.1797 1.9418 0
M  V30 49 H 1.1996 0.4299 3.5083 0
M  V30 50 H 2.515 -0.7152 3.3008 0
M  V30 51 H 3.578 0.9501 -0.602 0
M  V30 52 H 2.1469 1.9734 -0.5768 0
M  V30 53 H -0.4094 -1.2684 2.5872 0
M  V30 54 H 3.9361 2.4318 3.5198 0
M  V30 55 H 4.9303 2.8405 0.3669 0
M  V30 56 H 3.4663 3.8364 0.4081 0
M  V30 57 H -0.017 -1.0667 5.0238 0
M  V30 58 H 1.2967 -2.2536 4.9285 0
M  V30 59 H -0.3698 -2.7388 4.5695 0
M  V30 60 H 1.0711 -2.6229 1.144 0
M  V30 61 H 2.0362 -3.118 2.546 0
M  V30 62 H 0.3538 -3.6482 2.3828 0
M  V30 63 H 5.963 0.5245 3.2482 0
M  V30 64 H 4.906 4.319 -1.5773 0
M  V30 65 H 4.6987 2.6425 -2.1372 0
M  V30 66 H 3.2358 4.0974 -3.0989 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 9 12
M  V30 30 1 4 30
M  V30 31 1 5 31
M  V30 32 1 5 32
M  V30 33 1 6 33
M  V30 34 1 6 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 10 40
M  V30 41 1 10 41
M  V30 42 1 12 42
M  V30 43 1 12 43
M  V30 44 1 15 44
M  V30 45 1 16 45
M  V30 46 1 16 46
M  V30 47 1 16 47
M  V30 48 1 17 48
M  V30 49 1 18 49
M  V30 50 1 18 50
M  V30 51 1 20 51
M  V30 52 1 20 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 25 58
M  V30 59 1 25 59
M  V30 60 1 26 60
M  V30 61 1 26 61
M  V30 62 1 26 62
M  V30 63 1 27 63
M  V30 64 1 28 64
M  V30 65 1 28 65
M  V30 66 1 29 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754156

>  <DATABASE_ID>
DB02090

>  <SMILES>
[H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O

$$$$
DB02506
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 1.7952 -5.6283 3.5148 0
M  V30 2 C 2.5327 -5.0544 2.7292 0
M  V30 3 O 3.6937 -5.6229 2.3444 0
M  V30 4 C 2.2745 -3.7284 2.0472 0 CFG=2
M  V30 5 C 2.1554 -2.6112 3.1094 0 CFG=1
M  V30 6 C 1.0159 -3.9022 1.1935 0
M  V30 7 N 3.4396 -2.4157 3.8004 0
M  V30 8 C 1.6378 -1.2589 2.5646 0
M  V30 9 C 2.4961 -0.6276 1.4569 0
M  V30 10 C 1.9806 0.7542 0.985 0 CFG=2
M  V30 11 C 0.6035 0.6376 0.2909 0
M  V30 12 C 3.031 1.3835 0.0623 0
M  V30 13 C 0.01 1.945 -0.294 0 CFG=1
M  V30 14 C -1.3099 1.6267 -1.0579 0 CFG=1
M  V30 15 C -0.1906 2.9953 0.8061 0
M  V30 16 O -2.288 1.1709 -0.1094 0
M  V30 17 C -1.859 2.8697 -1.7902 0
M  V30 18 C -2.8584 -0.0829 -0.4625 0
M  V30 19 C -2.8301 2.521 -2.8969 0
M  V30 20 C -2.3607 2.1381 -4.161 0
M  V30 21 C -4.212 2.5601 -2.6676 0
M  V30 22 C -3.2582 1.8045 -5.1765 0
M  V30 23 C -5.1076 2.2257 -3.6842 0
M  V30 24 C -4.6308 1.8485 -4.9381 0
M  V30 25 H 3.7366 -6.4411 2.8817 0
M  V30 26 H 3.1147 -3.5153 1.3735 0
M  V30 27 H 1.4398 -2.9375 3.8758 0
M  V30 28 H 0.1249 -4.0264 1.8194 0
M  V30 29 H 1.0961 -4.7909 0.557 0
M  V30 30 H 0.8539 -3.0437 0.5352 0
M  V30 31 H 4.1616 -2.1251 3.1425 0
M  V30 32 H 3.353 -1.6619 4.4823 0
M  V30 33 H 1.5625 -0.5476 3.3984 0
M  V30 34 H 0.6119 -1.4039 2.2105 0
M  V30 35 H 3.5194 -0.5026 1.83 0
M  V30 36 H 2.5575 -1.3022 0.5953 0
M  V30 37 H 1.8844 1.3929 1.8713 0
M  V30 38 H -0.118 0.229 1.0072 0
M  V30 39 H 0.6855 -0.0995 -0.519 0
M  V30 40 H 4.0165 1.3915 0.5406 0
M  V30 41 H 3.1161 0.8277 -0.8775 0
M  V30 42 H 2.7858 2.4232 -0.1738 0
M  V30 43 H 0.7151 2.3496 -1.0298 0
M  V30 44 H -1.0879 0.8394 -1.7922 0
M  V30 45 H -0.8498 2.6259 1.5986 0
M  V30 46 H 0.7624 3.2747 1.2653 0
M  V30 47 H -0.6238 3.9167 0.4057 0
M  V30 48 H -1.0367 3.4429 -2.2372 0
M  V30 49 H -2.362 3.5412 -1.0829 0
M  V30 50 H -3.3441 -0.0341 -1.4405 0
M  V30 51 H -3.6108 -0.3401 0.2877 0
M  V30 52 H -2.09 -0.862 -0.4645 0
M  V30 53 H -1.2929 2.1001 -4.363 0
M  V30 54 H -4.5965 2.8445 -1.69 0
M  V30 55 H -2.8867 1.5114 -6.1549 0
M  V30 56 H -6.1776 2.2589 -3.4962 0
M  V30 57 H -5.3291 1.5894 -5.7294 0
M  V30 END ATOM
M  V30 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 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 13 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 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 23 24
M  V30 25 1 3 25
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 6 30
M  V30 31 1 7 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 8 34
M  V30 35 1 9 35
M  V30 36 1 9 36
M  V30 37 1 10 37
M  V30 38 1 11 38
M  V30 39 1 11 39
M  V30 40 1 12 40
M  V30 41 1 12 41
M  V30 42 1 12 42
M  V30 43 1 13 43
M  V30 44 1 14 44
M  V30 45 1 15 45
M  V30 46 1 15 46
M  V30 47 1 15 47
M  V30 48 1 17 48
M  V30 49 1 17 49
M  V30 50 1 18 50
M  V30 51 1 18 51
M  V30 52 1 18 52
M  V30 53 1 20 53
M  V30 54 1 21 54
M  V30 55 1 22 55
M  V30 56 1 23 56
M  V30 57 1 24 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 5 10 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753820

>  <DATABASE_ID>
DB02506

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

$$$$
DB02420
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 -4.7032 0.9392 -0.8609 0
M  V30 2 C -3.9507 1.6205 -1.5361 0
M  V30 3 O -4.3858 2.5488 -2.3907 0
M  V30 4 C -2.4066 1.4759 -1.4688 0
M  V30 5 O -1.6882 2.1754 -2.1645 0
M  V30 6 N -2.0406 0.4991 -0.5603 0
M  V30 7 C -0.7426 0.0795 -0.2207 0
M  V30 8 C -0.6279 -0.9421 0.7281 0
M  V30 9 C 0.4185 0.6229 -0.7705 0
M  V30 10 C 0.6288 -1.4136 1.1188 0
M  V30 11 C 1.6778 0.1518 -0.3789 0
M  V30 12 C 1.7968 -0.8716 0.5687 0
M  V30 13 C 3.1505 -1.3836 0.9881 0
M  V30 14 N 3.4042 -1.1229 2.4002 0
M  V30 15 H -5.3611 2.5281 -2.3272 0
M  V30 16 H -2.8159 0.0383 -0.0901 0
M  V30 17 H -1.5105 -1.3861 1.1811 0
M  V30 18 H 0.3829 1.4183 -1.5086 0
M  V30 19 H 0.6988 -2.2029 1.8651 0
M  V30 20 H 2.5645 0.5967 -0.8252 0
M  V30 21 H 3.2028 -2.461 0.7951 0
M  V30 22 H 3.9391 -0.9139 0.3891 0
M  V30 23 H 3.3264 -0.12 2.5654 0
M  V30 24 H 4.3658 -1.3757 2.6174 0
M  V30 END ATOM
M  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 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 11 12
M  V30 15 1 3 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 13 21
M  V30 22 1 13 22
M  V30 23 1 14 23
M  V30 24 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
449125

>  <DATABASE_ID>
DB02420

>  <SMILES>
NCC1=CC=C(NC(=O)C(O)=O)C=C1

$$$$
DB02529
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 -3.3744 0.9408 3.2172 0
M  V30 2 C -2.1803 1.1418 3.3714 0
M  V30 3 O -1.7349 1.6561 4.5397 0
M  V30 4 C -1.0486 0.8744 2.3762 0 CFG=2
M  V30 5 O -1.6066 0.5224 1.109 0
M  V30 6 C -0.174 -0.2537 2.9184 0
M  V30 7 C -0.6658 0.1954 0.0775 0 CFG=1
M  V30 8 C 0.8757 -0.7253 1.9084 0 CFG=1
M  V30 9 C 0.2011 1.3684 -0.4631 0
M  V30 10 C 0.2315 -0.9822 0.5186 0 CFG=1
M  V30 11 N 2.0063 0.2091 1.8496 0
M  V30 12 O 0.5789 2.2618 0.3049 0
M  V30 13 N 0.5585 1.3891 -1.8096 0
M  V30 14 N -0.5666 -2.2251 0.5621 0
M  V30 15 C 0.1954 0.3707 -2.799 0
M  V30 16 C 1.3785 2.5036 -2.2885 0
M  V30 17 C -0.6018 -3.1205 -0.4795 0
M  V30 18 C -1.0778 0.7378 -3.5453 0
M  V30 19 C 2.8639 2.206 -2.1522 0
M  V30 20 O 0.0223 -2.9772 -1.5244 0
M  V30 21 C -1.5193 -4.2892 -0.2432 0
M  V30 22 H -2.5574 1.8043 5.0535 0
M  V30 23 H -0.4982 1.8145 2.2891 0
M  V30 24 H -0.8139 -1.1095 3.1739 0
M  V30 25 H 0.3031 0.0451 3.8607 0
M  V30 26 H -1.3056 -0.1338 -0.746 0
M  V30 27 H 1.2909 -1.6731 2.2747 0
M  V30 28 H 1.0331 -1.1391 -0.2136 0
M  V30 29 H 1.7128 1.1405 1.5294 0
M  V30 30 H 2.3997 0.3528 2.7797 0
M  V30 31 H -1.2265 -2.3429 1.3216 0
M  V30 32 H 0.0638 -0.594 -2.3121 0
M  V30 33 H 1.026 0.2551 -3.5041 0
M  V30 34 H 1.1397 3.4083 -1.7181 0
M  V30 35 H 1.1263 2.71 -3.3344 0
M  V30 36 H -0.9578 1.6775 -4.0939 0
M  V30 37 H -1.9202 0.8617 -2.8572 0
M  V30 38 H -1.3352 -0.0455 -4.2647 0
M  V30 39 H 3.1444 1.321 -2.7323 0
M  V30 40 H 3.1346 2.0189 -1.1078 0
M  V30 41 H 3.4558 3.0528 -2.5128 0
M  V30 42 H -1.5361 -4.5648 0.8151 0
M  V30 43 H -1.1686 -5.1496 -0.8198 0
M  V30 44 H -2.5302 -4.0227 -0.5633 0
M  V30 END ATOM
M  V30 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 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 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 8 10
M  V30 22 1 3 22
M  V30 23 1 4 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 10 28
M  V30 29 1 11 29
M  V30 30 1 11 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 18 36
M  V30 37 1 18 37
M  V30 38 1 18 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 42 1 21 42
M  V30 43 1 21 43
M  V30 44 1 21 44
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
>  <Molecule Name>
17753990

>  <DATABASE_ID>
DB02529

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

$$$$
DB01803
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 S -2.2729 -1.7239 0.7833 0
M  V30 2 C -1.0052 -0.6652 1.544 0
M  V30 3 C 0.3333 -0.6645 0.7867 0
M  V30 4 N 0.4364 0.2785 -0.4394 0 CHG=1
M  V30 5 C -0.5618 -0.0792 -1.5355 0
M  V30 6 C 1.8464 0.1164 -1.0222 0
M  V30 7 C 0.2507 1.7377 -0.0429 0
M  V30 8 H -3.172 -1.6458 1.7793 0
M  V30 9 H -1.4097 0.3402 1.6791 0
M  V30 10 H -0.83 -1.0743 2.545 0
M  V30 11 H 1.1196 -0.3305 1.4753 0
M  V30 12 H 0.599 -1.6719 0.4432 0
M  V30 13 H -0.3123 0.5011 -2.4296 0
M  V30 14 H -0.4792 -1.1488 -1.7465 0
M  V30 15 H -1.5654 0.1943 -1.204 0
M  V30 16 H 1.9745 -0.9254 -1.3304 0
M  V30 17 H 1.9477 0.7844 -1.8829 0
M  V30 18 H 2.5723 0.3819 -0.2478 0
M  V30 19 H 0.462 2.363 -0.9158 0
M  V30 20 H -0.7823 1.8913 0.2773 0
M  V30 21 H 0.9467 1.9676 0.7687 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 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 3 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
37851

>  <DATABASE_ID>
DB01803

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

$$$$
DB01807
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 Cl -8.0709 1.2752 2.7113 0
M  V30 2 C -6.5369 1.2414 1.9348 0
M  V30 3 C -5.5262 0.422 2.4287 0
M  V30 4 C -6.312 2.0313 0.8108 0
M  V30 5 C -4.2785 0.3933 1.7959 0
M  V30 6 C -5.0646 2.0017 0.1797 0
M  V30 7 C -4.0356 1.1887 0.673 0
M  V30 8 N -2.8124 1.1952 -0.0254 0
M  V30 9 C -1.592 0.7273 0.4306 0
M  V30 10 O -1.3682 0.2962 1.5554 0
M  V30 11 N -0.633 0.8021 -0.5678 0
M  V30 12 C 0.6676 0.4053 -0.3148 0
M  V30 13 N 1.2744 -0.7181 -0.8542 0
M  V30 14 C 1.6258 1.031 0.4458 0
M  V30 15 N 2.5997 -0.7567 -0.5669 0
M  V30 16 C 0.6958 -1.7036 -1.6891 0
M  V30 17 C 2.8057 0.2659 0.2733 0
M  V30 18 C 1.4024 -2.1481 -2.8133 0
M  V30 19 C -0.5589 -2.2434 -1.3832 0
M  V30 20 C 4.1728 0.5246 0.8879 0
M  V30 21 C 0.8362 -3.1121 -3.6479 0
M  V30 22 C -1.1172 -3.2081 -2.2233 0
M  V30 23 C 5.1863 -0.5892 0.5467 0
M  V30 24 C 4.7364 1.8602 0.3631 0
M  V30 25 C 4.0559 0.6001 2.4241 0
M  V30 26 C -0.4233 -3.6371 -3.3556 0
M  V30 27 H -5.6966 -0.1996 3.3037 0
M  V30 28 H -7.0996 2.6711 0.4218 0
M  V30 29 H -3.5165 -0.2669 2.2006 0
M  V30 30 H -4.9105 2.6284 -0.6946 0
M  V30 31 H -2.8013 1.685 -0.9066 0
M  V30 32 H -0.8952 0.9926 -1.524 0
M  V30 33 H 1.4968 1.9272 1.036 0
M  V30 34 H 2.3896 -1.7515 -3.0418 0
M  V30 35 H -1.0961 -1.9525 -0.4836 0
M  V30 36 H 1.3816 -3.4605 -4.5212 0
M  V30 37 H -2.0875 -3.6378 -1.9862 0
M  V30 38 H 4.8433 -1.5661 0.9076 0
M  V30 39 H 6.1618 -0.3919 1.0063 0
M  V30 40 H 5.3446 -0.6709 -0.535 0
M  V30 41 H 4.0867 2.7031 0.6262 0
M  V30 42 H 5.7281 2.0653 0.7822 0
M  V30 43 H 4.83 1.8479 -0.7291 0
M  V30 44 H 3.4007 1.42 2.7407 0
M  V30 45 H 3.6414 -0.3279 2.8351 0
M  V30 46 H 5.0344 0.765 2.8895 0
M  V30 47 H -0.8579 -4.3946 -4.0032 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 1 12 13
M  V30 13 2 12 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 16 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 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 6 7
M  V30 27 2 15 17
M  V30 28 1 22 26
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 8 31
M  V30 34 1 11 32
M  V30 35 1 14 33
M  V30 36 1 18 34
M  V30 37 1 19 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 23 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 24 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 49 1 26 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
656949

>  <DATABASE_ID>
DB01807

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

$$$$
DB01804
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 -2.4349 0.076 0.152 0
M  V30 2 C -1.3705 0.1765 -0.4429 0
M  V30 3 O -1.2765 0.9559 -1.5406 0
M  V30 4 C -0.0448 -0.5123 -0.0629 0 CFG=2
M  V30 5 N -0.305 -1.6481 0.8444 0
M  V30 6 C 0.8583 0.4655 0.6308 0
M  V30 7 C 2.0343 0.8898 0.1466 0
M  V30 8 H -2.1722 1.3411 -1.6382 0
M  V30 9 H 0.4078 -0.9098 -0.9782 0
M  V30 10 H -0.8722 -2.3305 0.341 0
M  V30 11 H -0.9223 -1.3138 1.5883 0
M  V30 12 H 0.5236 0.8504 1.5922 0
M  V30 13 H 2.4205 0.5374 -0.8048 0
M  V30 14 H 2.6411 1.5972 0.7034 0
M  V30 END ATOM
M  V30 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 3 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 7 13
M  V30 13 1 7 14
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
>  <Molecule Name>
5287580

>  <DATABASE_ID>
DB01804

>  <SMILES>
[NH3+][C@H](C=C)C([O-])=O

$$$$
DB02409
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.7109 0.948 -1.3432 0
M  V30 2 C 0.4703 0.723 0.1116 0 CFG=1
M  V30 3 C 0.4336 -0.3623 -1.9763 0
M  V30 4 C -0.7094 -0.2799 0.1346 0
M  V30 5 C 1.68 -0.1178 0.593 0
M  V30 6 C 0.2907 2.0211 0.8744 0
M  V30 7 C 0.0685 -1.2542 -0.778 0 CFG=2
M  V30 8 C -1.0628 -0.8533 1.5209 0
M  V30 9 C -2.0327 0.2355 -0.4697 0
M  V30 10 C 1.3869 -1.5033 -0.0099 0
M  V30 11 H 0.0531 1.6403 -1.7002 0
M  V30 12 H 1.3107 -0.723 -2.5228 0
M  V30 13 H -0.395 -0.2793 -2.6871 0
M  V30 14 H 2.6371 0.2823 0.2376 0
M  V30 15 H 1.7386 -0.1725 1.6857 0
M  V30 16 H 0.1206 1.8334 1.9398 0
M  V30 17 H -0.5619 2.5956 0.4969 0
M  V30 18 H 1.1814 2.6537 0.7891 0
M  V30 19 H -0.4575 -2.1706 -1.0551 0
M  V30 20 H -1.7566 -1.6956 1.4184 0
M  V30 21 H -0.2064 -1.2156 2.0936 0
M  V30 22 H -1.5517 -0.0929 2.1409 0
M  V30 23 H -2.5086 0.9589 0.2024 0
M  V30 24 H -1.9269 0.7352 -1.4355 0
M  V30 25 H -2.7333 -0.5949 -0.6143 0
M  V30 26 H 2.1972 -1.842 -0.6641 0
M  V30 27 H 1.2611 -2.2559 0.7753 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 4 9
M  V30 9 1 5 10
M  V30 10 1 4 7
M  V30 11 1 7 10
M  V30 12 1 1 11
M  V30 13 1 3 12
M  V30 14 1 3 13
M  V30 15 1 5 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 9 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447260

>  <DATABASE_ID>
DB02409

>  <SMILES>
[H][C@@]12CC[C@@](C)(NC1)C2(C)C

$$$$
DB02536
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 0.9954 -1.7616 1.1486 0
M  V30 2 C 1.3773 -0.7113 0.6415 0
M  V30 3 C 0.4896 0.2284 -0.1516 0 CFG=2
M  V30 4 O 0.2791 1.4374 0.5818 0
M  V30 5 C -0.8585 -0.403 -0.492 0
M  V30 6 O -1.6138 0.4866 -1.3178 0
M  V30 7 H 2.4209 -0.3735 0.7635 0
M  V30 8 H 1.017 0.4966 -1.0729 0
M  V30 9 H -0.209 1.2046 1.3942 0
M  V30 10 H -0.7362 -1.3483 -1.0295 0
M  V30 11 H -1.4493 -0.5903 0.4109 0
M  V30 12 H -1.5015 1.3811 -0.9429 0
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 2 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
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
>  <Molecule Name>
79014

>  <DATABASE_ID>
DB02536

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

$$$$
DB01953
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 N 0.7942 -5.0121 1.9071 0
M  V30 2 C -0.1078 -4.6097 0.987 0
M  V30 3 C 1.4334 -4.0394 2.5908 0
M  V30 4 C -0.3992 -3.2806 0.7199 0
M  V30 5 C 1.2118 -2.6844 2.3965 0
M  V30 6 C 0.2706 -2.2902 1.4424 0
M  V30 7 C 0.0058 -0.83 1.1774 0
M  V30 8 C 0.9386 -0.2684 0.1006 0
M  V30 9 C 0.6756 1.1791 -0.1713 0
M  V30 10 C -0.316 1.7202 -1.052 0
M  V30 11 C 1.3456 2.2518 0.3842 0
M  V30 12 C -0.2122 3.1102 -0.9955 0
M  V30 13 C -1.2964 1.1539 -1.8927 0
M  V30 14 N 0.805 3.4043 -0.1186 0
M  V30 15 C -1.039 3.9633 -1.7364 0
M  V30 16 C -2.1318 1.9919 -2.6405 0
M  V30 17 C -2.0028 3.3763 -2.5613 0
M  V30 18 H -0.608 -5.41 0.4494 0
M  V30 19 H 2.1547 -4.3876 3.3243 0
M  V30 20 H -1.1349 -3.0286 -0.0364 0
M  V30 21 H 1.7642 -1.9557 2.9801 0
M  V30 22 H 0.1187 -0.2646 2.112 0
M  V30 23 H -1.0435 -0.7 0.8819 0
M  V30 24 H 1.9846 -0.395 0.4094 0
M  V30 25 H 0.8278 -0.8386 -0.8306 0
M  V30 26 H 2.1616 2.2917 1.0934 0
M  V30 27 H -1.4053 0.0762 -1.9637 0
M  V30 28 H 1.1052 4.3401 0.1156 0
M  V30 29 H -0.9406 5.0422 -1.6778 0
M  V30 30 H -2.8872 1.556 -3.2893 0
M  V30 31 H -2.6606 4.0113 -3.1503 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 2 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 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 5 6
M  V30 18 1 12 14
M  V30 19 1 16 17
M  V30 20 1 2 18
M  V30 21 1 3 19
M  V30 22 1 4 20
M  V30 23 1 5 21
M  V30 24 1 7 22
M  V30 25 1 7 23
M  V30 26 1 8 24
M  V30 27 1 8 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
27934

>  <DATABASE_ID>
DB01953

>  <SMILES>
C(CC1=CC=NC=C1)C1=CNC2=CC=CC=C12

$$$$
DB01817
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 1.3197 2.9519 -1.7859 0
M  V30 2 C 0.528 2.9227 -0.8543 0
M  V30 3 O 0.9506 3.201 0.3958 0
M  V30 4 C -0.9795 2.6651 -0.9515 0 CFG=1
M  V30 5 N -1.339 2.3182 -2.3535 0
M  V30 6 C -1.3926 1.5541 0.0432 0 CFG=2
M  V30 7 O -0.8244 0.3091 -0.398 0
M  V30 8 C -2.911 1.3912 0.1012 0
M  V30 9 C -0.1804 -0.4317 0.6352 0 CFG=1
M  V30 10 O -1.1359 -0.9474 1.546 0
M  V30 11 C 0.5398 -1.5993 -0.0319 0
M  V30 12 C 1.3579 -2.4321 0.9546 0 CFG=2
M  V30 13 N 2.5016 -1.6395 1.4819 0
M  V30 14 C 1.8851 -3.6939 0.2641 0
M  V30 15 O 3.0576 -3.9481 0.0291 0
M  V30 16 O 0.9171 -4.5685 -0.0669 0
M  V30 17 H 1.9103 3.3732 0.2832 0
M  V30 18 H -1.4775 3.6093 -0.7024 0
M  V30 19 H -0.7099 2.8312 -2.977 0
M  V30 20 H -1.0851 1.3335 -2.4836 0
M  V30 21 H -1.0339 1.8101 1.048 0
M  V30 22 H -3.189 0.6403 0.8478 0
M  V30 23 H -3.3144 1.0387 -0.8538 0
M  V30 24 H -3.4002 2.3334 0.3665 0
M  V30 25 H 0.5369 0.2077 1.1632 0
M  V30 26 H -1.2262 -0.2883 2.2521 0
M  V30 27 H 1.1789 -1.2282 -0.8446 0
M  V30 28 H -0.2071 -2.2389 -0.5215 0
M  V30 29 H 0.7514 -2.7541 1.8084 0
M  V30 30 H 3.0123 -2.2355 2.1389 0
M  V30 31 H 3.1681 -1.5121 0.7137 0
M  V30 32 H 1.3931 -5.3147 -0.4873 0
M  V30 END ATOM
M  V30 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 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 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 5 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 8 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 9 25
M  V30 25 1 10 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 12 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753823

>  <DATABASE_ID>
DB01817

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

$$$$
DB01775
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 0.6111 1.2991 0.6876 0
M  V30 2 C 0.1133 0.2911 0.177 0
M  V30 3 C -1.1242 -0.3718 0.7602 0
M  V30 4 C 0.7066 -0.3505 -1.0668 0
M  V30 5 O -1.4553 0.1509 2.0368 0
M  V30 6 O 1.6997 0.4675 -1.6642 0
M  V30 7 H -1.9667 -0.2046 0.0837 0
M  V30 8 H -0.9438 -1.4445 0.8677 0
M  V30 9 H 1.1596 -1.3061 -0.7896 0
M  V30 10 H -0.0855 -0.5161 -1.8016 0
M  V30 11 H -1.0871 1.057 2.0719 0
M  V30 12 H 2.0593 1.0353 -0.9527 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 6 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
670

>  <DATABASE_ID>
DB01775

>  <SMILES>
OCC(=O)CO

$$$$
DB02041
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6169 -1.506 -0.4754 0
M  V30 2 C -1.3962 -1.5086 -0.5842 0
M  V30 3 N -0.7259 -2.5751 -1.1321 0
M  V30 4 C -0.5756 -0.3674 -0.1335 0
M  V30 5 N 0.6519 -2.6098 -1.2695 0
M  V30 6 C 0.809 -0.4029 -0.2719 0
M  V30 7 C -1.197 0.7537 0.4351 0
M  V30 8 C 1.4686 -1.5803 -0.8697 0
M  V30 9 C 1.5771 0.6831 0.1581 0
M  V30 10 C -0.4381 1.8434 0.8677 0
M  V30 11 O 2.6855 -1.6362 -1.0026 0
M  V30 12 C 0.9512 1.7979 0.7243 0
M  V30 13 N -1.0499 2.9474 1.4276 0
M  V30 14 H -1.2772 -3.3678 -1.4468 0
M  V30 15 H 1.09 -3.4273 -1.6829 0
M  V30 16 H -2.28 0.7709 0.5385 0
M  V30 17 H 2.6603 0.6673 0.0554 0
M  V30 18 H 1.5627 2.6347 1.0539 0
M  V30 19 H -2.0552 2.9845 1.5334 0
M  V30 20 H -0.5068 3.7395 1.7429 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 12
M  V30 12 1 10 13
M  V30 13 1 6 8
M  V30 14 1 10 12
M  V30 15 1 3 14
M  V30 16 1 5 15
M  V30 17 1 7 16
M  V30 18 1 9 17
M  V30 19 1 12 18
M  V30 20 1 13 19
M  V30 21 1 13 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
95014

>  <DATABASE_ID>
DB02041

>  <SMILES>
NC1=CC=C2C(=O)NNC(=O)C2=C1

$$$$
DB02128
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 -0.3169 -0.3962 -1.5857 0
M  V30 2 C 0.4395 0.5603 -1.5032 0
M  V30 3 O 0.1549 1.8272 -1.8721 0
M  V30 4 N 1.6946 0.5093 -0.9916 0
M  V30 5 C -1.1581 1.9852 -2.4179 0
M  V30 6 C 2.3467 -0.7321 -0.5755 0 CFG=2
M  V30 7 C -1.3356 3.4216 -2.8161 0
M  V30 8 C 1.8632 -1.1342 0.8365 0
M  V30 9 C 3.8792 -0.6066 -0.5962 0
M  V30 10 C -2.3351 4.2075 -2.2528 0
M  V30 11 C -0.514 4.0196 -3.7767 0
M  V30 12 O 2.6184 -1.3356 1.7854 0
M  V30 13 N 0.5059 -1.3443 0.9417 0
M  V30 14 C 4.4355 -0.2941 -1.9674 0
M  V30 15 N -2.5556 5.5025 -2.5751 0
M  V30 16 C -0.7165 5.3509 -4.1276 0
M  V30 17 C -0.1129 -1.7811 2.1842 0 CFG=2
M  V30 18 C 4.3856 -1.2502 -2.9913 0
M  V30 19 C 5.0067 0.9577 -2.2346 0
M  V30 20 C -1.7405 6.0441 -3.5049 0
M  V30 21 C 0.0378 -3.3029 2.2585 0
M  V30 22 C -1.5867 -1.3711 2.2178 0
M  V30 23 C 4.8882 -0.9554 -4.2594 0
M  V30 24 C 5.5091 1.2497 -3.5035 0
M  V30 25 O -0.3626 -4.0574 1.3662 0
M  V30 26 C 0.7542 -3.8536 3.4844 0
M  V30 27 C -2.2395 -1.655 3.5731 0
M  V30 28 C 5.4482 0.2942 -4.5157 0
M  V30 29 O 0.5589 -5.2539 3.6158 0
M  V30 30 C -3.6676 -1.173 3.608 0
M  V30 31 C -3.9765 0.1053 4.0913 0
M  V30 32 C -4.7019 -1.9878 3.1286 0
M  V30 33 C -5.2976 0.5556 4.104 0
M  V30 34 C -6.0221 -1.5354 3.1422 0
M  V30 35 C -6.3198 -0.2646 3.6305 0
M  V30 36 H 2.2017 1.3832 -0.9623 0
M  V30 37 H -1.9027 1.6992 -1.665 0
M  V30 38 H -1.2822 1.3495 -3.3031 0
M  V30 39 H 2.0245 -1.5277 -1.2596 0
M  V30 40 H 4.3403 -1.539 -0.2445 0
M  V30 41 H 4.198 0.1682 0.1139 0
M  V30 42 H -3.0129 3.8112 -1.5008 0
M  V30 43 H 0.284 3.452 -4.2489 0
M  V30 44 H -0.056 -1.3274 0.0883 0
M  V30 45 H -0.091 5.8358 -4.8683 0
M  V30 46 H 0.4281 -1.3222 3.0195 0
M  V30 47 H 3.958 -2.2338 -2.8097 0
M  V30 48 H 5.0704 1.715 -1.4564 0
M  V30 49 H -1.9388 7.0848 -3.7444 0
M  V30 50 H -1.6649 -0.2986 1.9931 0
M  V30 51 H -2.1412 -1.8877 1.4228 0
M  V30 52 H 4.8455 -1.7031 -5.0472 0
M  V30 53 H 5.9526 2.2221 -3.7018 0
M  V30 54 H 1.8246 -3.6527 3.3922 0
M  V30 55 H 0.3633 -3.3731 4.3848 0
M  V30 56 H -2.2203 -2.7289 3.7955 0
M  V30 57 H -1.6703 -1.1694 4.3758 0
M  V30 58 H 5.842 0.5212 -5.5028 0
M  V30 59 H 0.4926 -5.6055 2.7053 0
M  V30 60 H -3.191 0.7599 4.4614 0
M  V30 61 H -4.4854 -2.9807 2.7401 0
M  V30 62 H -5.5298 1.5474 4.483 0
M  V30 63 H -6.8183 -2.1749 2.7704 0
M  V30 64 H -7.3482 0.0865 3.6408 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 14
M  V30 14 1 10 15
M  V30 15 2 11 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 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 1 27 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 16 20
M  V30 36 1 24 28
M  V30 37 1 34 35
M  V30 38 1 4 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 9 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 11 43
M  V30 46 1 13 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 22 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 27 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 31 60
M  V30 63 1 32 61
M  V30 64 1 33 62
M  V30 65 1 34 63
M  V30 66 1 35 64
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
>  <Molecule Name>
5289091

>  <DATABASE_ID>
DB02128

>  <SMILES>
[H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CCC1=CC=CC=C1)C(=O)CO)C(=O)OCC1=CN=CC=C1

$$$$
DB02036
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 -0.3262 0.8157 -0.8973 0
M  V30 2 C 1.4175 0.7929 -0.5338 0
M  V30 3 C -0.8664 -0.3144 0.4351 0 CFG=1
M  V30 4 C 1.8876 0.6163 0.7762 0
M  V30 5 C 2.331 0.9957 -1.573 0
M  V30 6 C -0.3207 0.1522 1.7826 0
M  V30 7 C -2.3917 -0.4068 0.4613 0
M  V30 8 N 1.0118 0.4662 1.863 0
M  V30 9 C 3.2607 0.6466 1.0363 0
M  V30 10 C 3.7022 1.0122 -1.3113 0
M  V30 11 O -1.0014 0.1741 2.8096 0
M  V30 12 C -2.9274 -1.2854 -0.6428 0
M  V30 13 C 4.1661 0.8378 -0.0086 0
M  V30 14 O -2.2919 -2.193 -1.1743 0
M  V30 15 N -4.2303 -1.0209 -0.9804 0
M  V30 16 O -4.7992 -1.8247 -1.9913 0
M  V30 17 H -0.4259 -1.301 0.245 0
M  V30 18 H 1.9824 1.1417 -2.5931 0
M  V30 19 H -2.8562 0.5866 0.4227 0
M  V30 20 H -2.7335 -0.8729 1.3947 0
M  V30 21 H 1.3494 0.661 2.7975 0
M  V30 22 H 3.6398 0.519 2.0469 0
M  V30 23 H 4.4072 1.1659 -2.1248 0
M  V30 24 H 5.2346 0.8553 0.1937 0
M  V30 25 H -4.8129 -0.296 -0.5762 0
M  V30 26 H -4.056 -2.424 -2.2246 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 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 15 16
M  V30 16 1 6 8
M  V30 17 1 10 13
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 7 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 13 24
M  V30 26 1 15 25
M  V30 27 1 16 26
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
>  <Molecule Name>
448475

>  <DATABASE_ID>
DB02036

>  <SMILES>
[H][C@]1(CC(=O)NO)SC2=CC=CC=C2NC1=O

$$$$
DB02201
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3672 1.2063 -0.8845 0
M  V30 2 C -0.1627 0.8141 -0.9298 0
M  V30 3 O 0.7675 1.3041 -1.6496 0 CHG=-1
M  V30 4 C 0.1742 -0.4808 -0.2375 0
M  V30 5 C 0.0437 -0.3247 1.2553 0
M  V30 6 O 0.8797 0.4269 1.8411 0
M  V30 7 O -0.7919 -1.1085 1.8131 0 CHG=-1
M  V30 8 H -0.4961 -1.2648 -0.6085 0
M  V30 9 H 1.1981 -0.7942 -0.4719 0
M  V30 END ATOM
M  V30 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 4 8
M  V30 8 1 4 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9084

>  <DATABASE_ID>
DB02201

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

$$$$
DB01954
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 -5.0127 3.3396 2.5437 0
M  V30 2 C -3.8541 2.9811 2.432 0
M  V30 3 N -2.8452 3.2703 3.3249 0
M  V30 4 C -3.2646 2.2032 1.2834 0
M  V30 5 C -1.573 2.7668 2.9002 0
M  V30 6 C -1.9385 1.6971 1.8708 0 CFG=2
M  V30 7 C -0.8603 1.4134 0.8543 0
M  V30 8 C -0.2799 0.1404 0.7944 0
M  V30 9 C -0.4014 2.3927 -0.0373 0
M  V30 10 C 0.7174 -0.1464 -0.1424 0
M  V30 11 C 0.6168 2.1121 -0.9586 0
M  V30 12 O 1.2428 -1.4131 -0.0957 0
M  V30 13 C 1.1964 0.843 -1.0129 0
M  V30 14 C 0.962 -2.1671 -1.2842 0
M  V30 15 O 2.2118 0.4807 -1.8571 0
M  V30 16 C 0.0521 -3.3387 -0.9241 0
M  V30 17 C 2.237 -2.8726 -1.7354 0
M  V30 18 C 2.7899 1.4998 -2.6609 0
M  V30 19 C 0.9773 -4.348 -0.2495 0
M  V30 20 C 2.3784 -4.063 -0.7887 0
M  V30 21 H -3.0223 3.8284 4.1516 0
M  V30 22 H -3.1389 2.881 0.4338 0
M  V30 23 H -3.9204 1.3757 0.9985 0
M  V30 24 H -1.0323 2.3561 3.7577 0
M  V30 25 H -1.0029 3.6037 2.4845 0
M  V30 26 H -2.1655 0.7725 2.4226 0
M  V30 27 H -0.5978 -0.648 1.4732 0
M  V30 28 H -0.8241 3.3959 -0.0243 0
M  V30 29 H 0.9353 2.9134 -1.6173 0
M  V30 30 H 0.5257 -1.5634 -2.0894 0
M  V30 31 H -0.7706 -3.0529 -0.2615 0
M  V30 32 H -0.3698 -3.7802 -1.8347 0
M  V30 33 H 2.1208 -3.2356 -2.7634 0
M  V30 34 H 3.1206 -2.2287 -1.6916 0
M  V30 35 H 2.0649 1.8895 -3.3829 0
M  V30 36 H 3.6134 1.0526 -3.2259 0
M  V30 37 H 3.2071 2.3033 -2.0446 0
M  V30 38 H 0.9633 -4.2107 0.8381 0
M  V30 39 H 0.6623 -5.3764 -0.4533 0
M  V30 40 H 3.0527 -3.8165 0.0396 0
M  V30 41 H 2.7996 -4.9313 -1.3055 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 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 17 20
M  V30 20 1 5 6
M  V30 21 1 11 13
M  V30 22 1 19 20
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 11 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5092

>  <DATABASE_ID>
DB01954

>  <SMILES>
COC1=C(OC2CCCC2)C=C(C=C1)C1CNC(=O)C1

$$$$
DB01754
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.2668 0.0 0.3979 0
M  V30 2 C 2.0606 -0.1519 0.1924 0
M  V30 3 N 1.0841 0.8133 0.3839 0
M  V30 4 C 1.6282 -1.4902 -0.3031 0
M  V30 5 C -0.2981 0.5489 0.1187 0
M  V30 6 C 1.495 2.1212 0.8668 0
M  V30 7 O 2.6003 -2.4637 -0.4977 0
M  V30 8 C 0.3427 -1.7489 -0.5539 0
M  V30 9 C -0.6823 -0.7235 -0.349 0
M  V30 10 C -1.2881 1.5261 0.3124 0
M  V30 11 O -0.0674 -2.9867 -1.0136 0
M  V30 12 C -2.0356 -0.9901 -0.6111 0
M  V30 13 C -2.6318 1.2476 0.0476 0
M  V30 14 C -3.0057 -0.0091 -0.4137 0
M  V30 15 H 1.2249 2.8835 0.1293 0
M  V30 16 H 2.576 2.1758 1.0243 0
M  V30 17 H 1.0063 2.3262 1.8245 0
M  V30 18 H 3.4371 -2.0156 -0.2425 0
M  V30 19 H -1.0451 2.5214 0.6709 0
M  V30 20 H 0.7502 -3.5198 -1.0834 0
M  V30 21 H -2.3413 -1.9699 -0.9726 0
M  V30 22 H -3.3863 2.0151 0.2026 0
M  V30 23 H -4.0499 -0.2288 -0.6205 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 8 9
M  V30 15 1 13 14
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 13 22
M  V30 24 1 14 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54695768

>  <DATABASE_ID>
DB01754

>  <SMILES>
CN1C(=O)C(O)=C(O)C2=CC=CC=C12

$$$$
DB02494
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 -3.6189 0.55 0.2357 0
M  V30 2 C -2.981 -0.4251 0.5936 0
M  V30 3 O -3.6116 -1.4812 1.1643 0
M  V30 4 C -1.4659 -0.6291 0.5416 0 CFG=1
M  V30 5 O -1.1575 -2.0274 0.4656 0
M  V30 6 C -0.8686 0.0941 -0.67 0
M  V30 7 C 0.608 0.3799 -0.4994 0
M  V30 8 C 1.05 1.6699 -0.174 0
M  V30 9 C 1.5529 -0.6439 -0.6487 0
M  V30 10 C 2.4115 1.9297 -0.0072 0
M  V30 11 C 2.9134 -0.3824 -0.4807 0
M  V30 12 C 3.3426 0.9042 -0.1608 0
M  V30 13 H -4.5595 -1.227 1.1421 0
M  V30 14 H -1.0574 -0.244 1.4832 0
M  V30 15 H -1.7748 -2.4652 1.0844 0
M  V30 16 H -1.3844 1.0448 -0.8537 0
M  V30 17 H -1.0039 -0.5058 -1.5795 0
M  V30 18 H 0.338 2.4831 -0.0508 0
M  V30 19 H 1.2296 -1.6546 -0.8916 0
M  V30 20 H 2.7459 2.9334 0.242 0
M  V30 21 H 3.6371 -1.1845 -0.5982 0
M  V30 22 H 4.4022 1.1071 -0.0308 0
M  V30 END ATOM
M  V30 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 11 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 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=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444718

>  <DATABASE_ID>
DB02494

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

$$$$
DB02385
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 -0.6343 2.6982 -1.1896 0
M  V30 2 C -1.0145 1.6673 -1.7386 0
M  V30 3 N -1.7982 1.6946 -2.8814 0
M  V30 4 C -0.6242 0.3545 -1.1474 0
M  V30 5 C -2.1853 0.5719 -3.3937 0
M  V30 6 N 0.1555 0.3209 -0.0292 0
M  V30 7 C -1.1076 -0.7826 -1.782 0
M  V30 8 N -1.8957 -0.6583 -2.9155 0
M  V30 9 N -2.9492 0.5668 -4.5036 0
M  V30 10 C 0.4512 -0.9146 0.444 0
M  V30 11 N -0.8247 -2.0159 -1.3082 0
M  V30 12 C -0.0413 -2.0539 -0.1952 0
M  V30 13 C 1.2909 -1.0494 1.6955 0 CFG=1
M  V30 14 O 2.2693 -2.0886 1.4772 0
M  V30 15 C 2.0522 0.2305 2.1112 0 CFG=2
M  V30 16 O 3.0254 -0.165 3.1145 0
M  V30 17 C 1.1655 1.3206 2.7217 0
M  V30 18 O 0.6213 0.8298 3.953 0
M  V30 19 H -2.2129 -1.5175 -3.3309 0
M  V30 20 H -3.272 -0.2677 -4.9666 0
M  V30 21 H -3.1953 1.4635 -4.9064 0
M  V30 22 H 0.1907 -3.0491 0.1757 0
M  V30 23 H 0.6556 -1.3978 2.5179 0
M  V30 24 H 3.0008 -1.8671 2.0929 0
M  V30 25 H 2.6229 0.628 1.2644 0
M  V30 26 H 2.5416 -0.1052 3.9662 0
M  V30 27 H 1.7739 2.1966 2.9701 0
M  V30 28 H 0.3469 1.6326 2.0708 0
M  V30 29 H 0.0505 1.5411 4.2993 0
M  V30 END ATOM
M  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 13 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 12
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 18 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444632

>  <DATABASE_ID>
DB02385

>  <SMILES>
NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO

$$$$
DB01841
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 0.627 0.8622 -1.0975 0
M  V30 2 C 0.3373 1.5089 0.1359 0 CFG=2
M  V30 3 C 0.9237 -0.5303 -0.9605 0 CFG=1
M  V30 4 O 1.4781 1.5356 0.989 0
M  V30 5 C -0.8674 0.8536 0.8394 0 CFG=2
M  V30 6 C -0.2686 -1.271 -0.3595 0
M  V30 7 C 1.2565 -1.0686 -2.3458 0
M  V30 8 O -1.0588 1.4051 2.1536 0
M  V30 9 C -0.6387 -0.6553 0.981 0 CFG=2
M  V30 10 O -1.8254 -1.2773 1.481 0
M  V30 11 H 0.0954 2.5543 -0.0813 0
M  V30 12 H 1.8081 -0.6484 -0.3222 0
M  V30 13 H 1.1575 1.3443 1.8895 0
M  V30 14 H -1.7864 1.0239 0.2652 0
M  V30 15 H -0.05 -2.3384 -0.2376 0
M  V30 16 H -1.1356 -1.2086 -1.0307 0
M  V30 17 H 2.1073 -0.5252 -2.7711 0
M  V30 18 H 0.417 -0.9262 -3.0353 0
M  V30 19 H 1.5056 -2.1334 -2.3098 0
M  V30 20 H -1.3305 2.3344 2.0351 0
M  V30 21 H 0.1498 -0.8544 1.717 0
M  V30 22 H -2.0684 -0.7745 2.2826 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 9 10
M  V30 10 1 6 9
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288437

>  <DATABASE_ID>
DB01841

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

$$$$
DB02297
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 Cl 1.6935 0.403 -2.743 0
M  V30 2 C 0.5806 0.3131 -1.4442 0
M  V30 3 N 1.0668 -0.232 -0.3066 0
M  V30 4 C -0.7211 0.7693 -1.5697 0
M  V30 5 C 0.197 -0.3155 0.7164 0
M  V30 6 N -1.6065 0.7045 -0.5483 0
M  V30 7 N 0.6818 -0.8302 1.9011 0
M  V30 8 C -1.1105 0.1617 0.5925 0
M  V30 9 H -1.09 1.2015 -2.4923 0
M  V30 10 H 0.0715 -1.3886 2.4792 0
M  V30 11 H 1.654 -1.1107 1.8455 0
M  V30 12 H -1.8024 0.1224 1.4271 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 8
M  V30 9 1 4 9
M  V30 10 1 7 10
M  V30 11 1 7 11
M  V30 12 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
118458

>  <DATABASE_ID>
DB02297

>  <SMILES>
NC1=CN=CC(Cl)=N1

$$$$
DB01789
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 2.2671 -1.0158 -0.4687 0
M  V30 2 C 1.7471 0.3156 -0.2959 0 CFG=1
M  V30 3 C 0.5916 0.5722 -1.3042 0 CFG=1
M  V30 4 C 1.2742 0.5122 1.1476 0 CFG=1
M  V30 5 N 0.9483 -0.0228 -2.6053 0
M  V30 6 C -0.7221 -0.0044 -0.8516 0
M  V30 7 O 0.9135 1.8843 1.3649 0
M  V30 8 C 0.0987 -0.4237 1.4778 0
M  V30 9 C -0.9615 -0.4579 0.395 0
M  V30 10 C -2.286 -1.0377 0.792 0
M  V30 11 O -2.8814 -0.1614 1.7364 0
M  V30 12 H 1.95 -1.2839 -1.3579 0
M  V30 13 H 2.5667 1.0088 -0.5211 0
M  V30 14 H 0.4571 1.6534 -1.4312 0
M  V30 15 H 2.0957 0.2875 1.8373 0
M  V30 16 H 1.8175 0.4079 -2.9267 0
M  V30 17 H 0.2465 0.2543 -3.2921 0
M  V30 18 H -1.5231 -0.0266 -1.5871 0
M  V30 19 H -0.06 1.9341 1.3974 0
M  V30 20 H 0.4687 -1.4458 1.6246 0
M  V30 21 H -0.3524 -0.0966 2.4225 0
M  V30 22 H -2.964 -1.1397 -0.0616 0
M  V30 23 H -2.1532 -2.0241 1.2482 0
M  V30 24 H -3.73 -0.5623 1.9891 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 2 6 9
M  V30 9 1 9 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 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 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=(3 2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287612

>  <DATABASE_ID>
DB01789

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

$$$$
DB01735
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 Cl 0.7133 2.7763 -0.3962 0
M  V30 2 C 0.6928 1.0148 -0.6795 0
M  V30 3 C -0.1509 0.2713 0.3607 0 CFG=1
M  V30 4 N -1.5961 0.6126 0.2798 0
M  V30 5 C 0.0326 -1.2315 0.1462 0
M  V30 6 O -0.8288 -2.0246 -0.2024 0
M  V30 7 O 1.2844 -1.6576 0.4032 0
M  V30 8 H 1.7353 0.6818 -0.6585 0
M  V30 9 H 0.3146 0.8458 -1.6938 0
M  V30 10 H 0.1883 0.5044 1.3767 0
M  V30 11 H -2.101 0.0427 0.9616 0
M  V30 12 H -1.9564 0.3032 -0.6254 0
M  V30 13 H 1.2464 -2.6281 0.2615 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 5 6
M  V30 6 1 5 7
M  V30 7 1 2 8
M  V30 8 1 2 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 7 13
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
>  <Molecule Name>
439771

>  <DATABASE_ID>
DB01735

>  <SMILES>
[NH3+][C@H](CCl)C([O-])=O

$$$$
DB02514
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 P 3.5239 -0.1676 2.0125 0
M  V30 2 O 4.4351 -1.1152 3.06 0
M  V30 3 O 3.0123 0.9403 3.1729 0
M  V30 4 O 2.1895 -1.0982 1.9836 0
M  V30 5 C 1.0496 -0.6546 1.3547 0
M  V30 6 C 0.8336 -0.5318 0.0326 0
M  V30 7 C -0.4675 -0.0539 -0.4547 0
M  V30 8 C 1.9059 -0.8531 -1.025 0
M  V30 9 C -1.2903 -0.8668 -1.2425 0
M  V30 10 C -0.9199 1.2291 -0.1117 0
M  V30 11 O 3.0188 -0.2746 -0.8217 0
M  V30 12 O 1.5871 -1.672 -1.9273 0 CHG=-1
M  V30 13 C -2.5362 -0.4102 -1.6804 0
M  V30 14 C -2.1663 1.6865 -0.5476 0
M  V30 15 C -2.9748 0.8656 -1.3313 0
M  V30 16 H 0.2874 -0.4585 2.1009 0
M  V30 17 H -0.9512 -1.8609 -1.5304 0
M  V30 18 H -0.2933 1.8828 0.4908 0
M  V30 19 H -3.1536 -1.0533 -2.3003 0
M  V30 20 H -2.4985 2.6847 -0.2785 0
M  V30 21 H -3.9408 1.2212 -1.6766 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 4 5
M  V30 5 2 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 16 1 5 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 13 19
M  V30 20 1 14 20
M  V30 21 1 15 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16133778

>  <DATABASE_ID>
DB02514

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

$$$$
DB01884
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 0.7773 -0.6218 -2.0999 0
M  V30 2 C 0.572 -0.1358 -0.9832 0
M  V30 3 N 1.1957 -0.6254 0.1428 0
M  V30 4 C -0.3968 1.0624 -0.8076 0 CFG=1
M  V30 5 C 1.099 -0.1215 1.5043 0
M  V30 6 C 2.1166 -1.7463 0.0612 0
M  V30 7 N -0.3744 1.8935 -2.0336 0
M  V30 8 C -1.8218 0.5787 -0.4425 0
M  V30 9 C 1.7777 -1.1887 2.351 0
M  V30 10 C 2.83 -1.753 1.4052 0
M  V30 11 C -2.5168 -0.2037 -1.5633 0
M  V30 12 C -2.7074 1.7524 -0.0102 0
M  V30 13 H -0.0163 1.6976 -3.0E-4 0
M  V30 14 H 0.0614 0.0499 1.7987 0
M  V30 15 H 1.6439 0.8277 1.549 0
M  V30 16 H 2.803 -1.6345 -0.7835 0
M  V30 17 H 1.5232 -2.6561 -0.0823 0
M  V30 18 H -0.563 1.2643 -2.8208 0
M  V30 19 H 0.5907 2.1851 -2.1973 0
M  V30 20 H -1.7457 -0.1035 0.4132 0
M  V30 21 H 2.2026 -0.7871 3.2749 0
M  V30 22 H 1.058 -1.9732 2.6146 0
M  V30 23 H 3.697 -1.0821 1.3738 0
M  V30 24 H 3.1765 -2.7489 1.6941 0
M  V30 25 H -2.698 0.4191 -2.4452 0
M  V30 26 H -1.9248 -1.0711 -1.8702 0
M  V30 27 H -3.4882 -0.5776 -1.2209 0
M  V30 28 H -3.6853 1.3939 0.329 0
M  V30 29 H -2.2491 2.2997 0.8203 0
M  V30 30 H -2.8762 2.4568 -0.8314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 10
M  V30 13 1 4 13
M  V30 14 1 5 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 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 30 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
>  <Molecule Name>
447256

>  <DATABASE_ID>
DB01884

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

$$$$
DB02062
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 P -1.9977 -1.9977 -0.3194 0 CFG=2
M  V30 2 O -3.0789 -0.9938 -0.03 0
M  V30 3 O -2.4614 -2.9531 -1.5347 0
M  V30 4 C -1.6669 -3.1376 1.0461 0 CFG=1
M  V30 5 C -0.4468 -1.3017 -0.8613 0
M  V30 6 N -2.9769 -3.7042 1.4178 0
M  V30 7 C -0.6926 -4.2552 0.717 0
M  V30 8 C -0.557 0.0926 -1.4892 0 CFG=2
M  V30 9 C -1.3637 0.0281 -2.7815 0
M  V30 10 C 0.8264 0.6992 -1.7898 0
M  V30 11 O -0.8411 -0.0327 -3.8899 0
M  V30 12 N -2.7238 0.0373 -2.5971 0
M  V30 13 C 1.63 1.0136 -0.5491 0
M  V30 14 C -3.6558 0.111 -3.7175 0 CFG=2
M  V30 15 C 2.7823 0.2812 -0.244 0
M  V30 16 C 1.2343 2.0393 0.3163 0
M  V30 17 C -4.0024 1.5568 -4.0923 0
M  V30 18 C -4.9334 -0.6466 -3.3833 0
M  V30 19 C 3.5171 0.5627 0.912 0
M  V30 20 C 1.9722 2.3182 1.471 0
M  V30 21 O -4.7384 1.8989 -5.0069 0
M  V30 22 O -3.4544 2.4966 -3.2918 0
M  V30 23 C 3.1249 1.5843 1.7908 0
M  V30 24 C 3.9005 1.8798 3.0068 0
M  V30 25 C 4.2015 0.871 3.9371 0
M  V30 26 C 4.3627 3.1797 3.2728 0
M  V30 27 C 4.9369 1.1511 5.0921 0
M  V30 28 C 5.0992 3.4613 4.4266 0
M  V30 29 C 5.3854 2.4465 5.3359 0
M  V30 30 H -3.4014 -3.2155 -1.4913 0
M  V30 31 H -1.2847 -2.5577 1.8924 0
M  V30 32 H 0.1889 -1.2428 0.0282 0
M  V30 33 H 0.0404 -1.9995 -1.5519 0
M  V30 34 H -3.6448 -2.9355 1.5336 0
M  V30 35 H -3.3321 -4.2908 0.6654 0
M  V30 36 H -1.0395 -4.8532 -0.1321 0
M  V30 37 H 0.2842 -3.8427 0.4464 0
M  V30 38 H -0.5521 -4.9235 1.573 0
M  V30 39 H -1.0957 0.7519 -0.7964 0
M  V30 40 H 1.3983 0.0258 -2.442 0
M  V30 41 H 0.7122 1.6311 -2.3604 0
M  V30 42 H -3.1 0.1138 -1.6513 0
M  V30 43 H -3.1773 -0.336 -4.596 0
M  V30 44 H 3.1228 -0.5128 -0.9049 0
M  V30 45 H 0.3489 2.6333 0.0996 0
M  V30 46 H -5.4423 -0.2038 -2.5194 0
M  V30 47 H -4.7153 -1.6922 -3.1419 0
M  V30 48 H -5.6338 -0.6301 -4.2248 0
M  V30 49 H 4.4162 -0.0154 1.1161 0
M  V30 50 H 1.633 3.1149 2.1304 0
M  V30 51 H -3.7591 3.3416 -3.6822 0
M  V30 52 H 3.8516 -0.1457 3.7718 0
M  V30 53 H 4.1605 3.9852 2.5696 0
M  V30 54 H 5.1563 0.3571 5.8009 0
M  V30 55 H 5.4507 4.473 4.6116 0
M  V30 56 H 5.9579 2.665 6.2335 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 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 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 2 17 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 20 23
M  V30 30 1 28 29
M  V30 31 1 3 30
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 5 33
M  V30 35 1 6 34
M  V30 36 1 6 35
M  V30 37 1 7 36
M  V30 38 1 7 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 10 40
M  V30 42 1 10 41
M  V30 43 1 12 42
M  V30 44 1 14 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 18 48
M  V30 50 1 19 49
M  V30 51 1 20 50
M  V30 52 1 22 51
M  V30 53 1 25 52
M  V30 54 1 26 53
M  V30 55 1 27 54
M  V30 56 1 28 55
M  V30 57 1 29 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 4 8 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5478838

>  <DATABASE_ID>
DB02062

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

$$$$
DB01881
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2259 1.6092 -0.3829 0
M  V30 2 C -0.979 0.3219 0.2004 0 CFG=2
M  V30 3 C -0.4516 0.5256 1.6364 0
M  V30 4 C 0.0023 -0.434 -0.7279 0
M  V30 5 C -2.3154 -0.4333 0.2257 0
M  V30 6 O 0.101 -0.6662 2.1827 0
M  V30 7 C 1.4452 0.0941 -0.6913 0 CFG=1
M  V30 8 O 2.1939 -0.569 0.3297 0
M  V30 9 C 2.1657 -0.1836 -2.0054 0
M  V30 10 H -1.9148 2.0583 0.1373 0
M  V30 11 H 0.3279 1.2957 1.6517 0
M  V30 12 H -1.2416 0.8913 2.303 0
M  V30 13 H -0.3804 -0.3441 -1.7534 0
M  V30 14 H 0.0053 -1.5008 -0.4695 0
M  V30 15 H -2.736 -0.513 -0.7833 0
M  V30 16 H -3.0579 0.1049 0.8261 0
M  V30 17 H -2.206 -1.4422 0.636 0
M  V30 18 H -0.6373 -1.2599 2.409 0
M  V30 19 H 1.4737 1.1709 -0.4948 0
M  V30 20 H 1.6398 -0.6306 1.135 0
M  V30 21 H 2.1956 -1.2584 -2.2167 0
M  V30 22 H 1.6787 0.3259 -2.8424 0
M  V30 23 H 3.206 0.1554 -1.9504 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 7 8
M  V30 8 1 7 9
M  V30 9 1 1 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 5 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 9 22
M  V30 22 1 9 23
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
>  <Molecule Name>
447583

>  <DATABASE_ID>
DB01881

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

$$$$
DB02269
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 3.0128 -0.0791 -1.9813 0
M  V30 2 C 2.0289 0.4399 -1.4649 0
M  V30 3 N 1.3946 1.5076 -2.0592 0
M  V30 4 C 1.4432 0.0099 -0.2057 0
M  V30 5 C 1.8643 2.0514 -3.3074 0
M  V30 6 N 2.0703 -0.7713 0.7604 0
M  V30 7 C 0.1609 0.2511 0.2711 0
M  V30 8 C 0.7942 2.8899 -3.9601 0
M  V30 9 C 1.2195 -0.9806 1.8391 0
M  V30 10 C 3.4576 -1.2436 0.7274 0
M  V30 11 C 0.0141 -0.3524 1.5427 0
M  V30 12 C 0.785 4.281 -3.8229 0
M  V30 13 C -0.233 2.281 -4.6869 0
M  V30 14 C 1.4009 -1.6743 3.047 0
M  V30 15 C 3.5643 -2.7217 0.4307 0
M  V30 16 C -1.0443 -0.4207 2.469 0
M  V30 17 C -0.2214 5.054 -4.419 0
M  V30 18 C -1.2377 3.0519 -5.2818 0
M  V30 19 C 0.3344 -1.7293 3.9557 0
M  V30 20 C 4.1802 -3.5834 1.3533 0
M  V30 21 C 3.0786 -3.2627 -0.7697 0
M  V30 22 C -0.8804 -1.1118 3.675 0
M  V30 23 C -1.246 4.4513 -5.1602 0
M  V30 24 C 4.2722 -4.9555 1.0918 0
M  V30 25 C 3.1782 -4.6313 -1.0321 0
M  V30 26 O -1.9853 -1.0997 4.482 0
M  V30 27 N -2.3527 5.2511 -5.8271 0 CHG=1
M  V30 28 C 4.909 -5.8526 2.0887 0
M  V30 29 C 3.7702 -5.4812 -0.1 0
M  V30 30 C -1.9074 -1.8283 5.7048 0
M  V30 31 C -3.6941 4.8154 -5.2454 0
M  V30 32 C -2.3011 5.0004 -7.3315 0
M  V30 33 C -2.2076 6.7524 -5.598 0
M  V30 34 N 4.4149 -7.0117 2.3847 0
M  V30 35 N 6.0442 -5.4736 2.7232 0
M  V30 36 C -3.2359 -1.7015 6.4083 0
M  V30 37 C -3.4767 -0.6371 7.2887 0
M  V30 38 C -4.2611 -2.6264 6.1648 0
M  V30 39 C -4.7101 -0.515 7.9308 0
M  V30 40 C -5.4936 -2.5024 6.8081 0
M  V30 41 C -5.7166 -1.4489 7.6927 0
M  V30 42 H 0.6615 1.9852 -1.5576 0
M  V30 43 H 2.7584 2.6504 -3.0997 0
M  V30 44 H 2.1705 1.2405 -3.9789 0
M  V30 45 H -0.617 0.7985 -0.2429 0
M  V30 46 H 4.0383 -0.6614 0.0097 0
M  V30 47 H 3.8852 -1.008 1.7101 0
M  V30 48 H 1.569 4.7769 -3.2501 0
M  V30 49 H -0.253 1.1961 -4.7937 0
M  V30 50 H 2.3351 -2.1714 3.2864 0
M  V30 51 H -1.994 0.0602 2.2528 0
M  V30 52 H -0.153 6.1263 -4.2705 0
M  V30 53 H -2.0048 2.5204 -5.8381 0
M  V30 54 H 0.4967 -2.2748 4.8803 0
M  V30 55 H 4.5654 -3.1945 2.2931 0
M  V30 56 H 2.617 -2.6206 -1.5172 0
M  V30 57 H 2.7975 -5.0327 -1.968 0
M  V30 58 H 3.86 -6.542 -0.3189 0
M  V30 59 H -1.1166 -1.4215 6.3476 0
M  V30 60 H -1.698 -2.8882 5.5126 0
M  V30 61 H -3.6676 4.9544 -4.1599 0
M  V30 62 H -4.4766 5.4408 -5.687 0
M  V30 63 H -3.8845 3.7694 -5.5012 0
M  V30 64 H -1.3048 5.268 -7.6977 0
M  V30 65 H -2.525 3.9502 -7.5379 0
M  V30 66 H -3.06 5.6291 -7.8082 0
M  V30 67 H -3.0352 7.2579 -6.1074 0
M  V30 68 H -2.2664 6.9596 -4.5247 0
M  V30 69 H -1.26 7.0918 -6.028 0
M  V30 70 H 3.5434 -7.1819 1.8742 0
M  V30 71 H 6.584 -4.6628 2.4613 0
M  V30 72 H 6.4482 -6.1387 3.3711 0
M  V30 73 H -2.7037 0.1045 7.4768 0
M  V30 74 H -4.1044 -3.4482 5.4698 0
M  V30 75 H -4.8866 0.3102 8.6157 0
M  V30 76 H -6.2809 -3.227 6.6173 0
M  V30 77 H -6.6764 -1.3535 8.1935 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 17 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 1 27 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 30 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 2 9 11
M  V30 42 1 18 23
M  V30 43 1 19 22
M  V30 44 1 25 29
M  V30 45 1 40 41
M  V30 46 1 3 42
M  V30 47 1 5 43
M  V30 48 1 5 44
M  V30 49 1 7 45
M  V30 50 1 10 46
M  V30 51 1 10 47
M  V30 52 1 12 48
M  V30 53 1 13 49
M  V30 54 1 14 50
M  V30 55 1 16 51
M  V30 56 1 17 52
M  V30 57 1 18 53
M  V30 58 1 19 54
M  V30 59 1 20 55
M  V30 60 1 21 56
M  V30 61 1 25 57
M  V30 62 1 29 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 31 61
M  V30 66 1 31 62
M  V30 67 1 31 63
M  V30 68 1 32 64
M  V30 69 1 32 65
M  V30 70 1 32 66
M  V30 71 1 33 67
M  V30 72 1 33 68
M  V30 73 1 33 69
M  V30 74 1 34 70
M  V30 75 1 35 71
M  V30 76 1 35 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 81 1 41 77
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446978

>  <DATABASE_ID>
DB02269

>  <SMILES>
C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1

$$$$
DB02025
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.7625 -4.2646 -2.2095 0
M  V30 2 C 2.532 -2.5735 -2.8573 0
M  V30 3 C 2.0821 -1.5994 -1.7648 0 CFG=2
M  V30 4 N 0.7409 -1.919 -1.2535 0
M  V30 5 C 2.0189 -0.1662 -2.3275 0
M  V30 6 C 0.3394 -1.5254 0.0031 0
M  V30 7 O 1.9937 0.0865 -3.5285 0
M  V30 8 N 1.9189 0.8044 -1.3542 0
M  V30 9 O 1.0835 -0.9212 0.7698 0
M  V30 10 C -1.097 -1.8885 0.3194 0
M  V30 11 C 1.6486 2.2055 -1.6704 0 CFG=1
M  V30 12 C -1.5456 -1.3317 1.6698 0
M  V30 13 C 0.1279 2.3172 -1.8446 0
M  V30 14 C 2.1619 3.1384 -0.554 0
M  V30 15 C -2.9989 -1.707 1.9711 0
M  V30 16 O -0.7289 1.705 -1.2222 0
M  V30 17 O -0.2311 3.2209 -2.7803 0
M  V30 18 C 3.6678 2.9537 -0.3273 0
M  V30 19 C 1.8849 4.6129 -0.866 0
M  V30 20 C -3.5422 -1.0694 3.2586 0 CFG=2
M  V30 21 N -2.8714 -1.5751 4.4714 0
M  V30 22 C -5.0441 -1.3617 3.3499 0
M  V30 23 O -5.5688 -2.338 3.8651 0
M  V30 24 O -5.7992 -0.429 2.7335 0
M  V30 25 H 1.5734 -4.3565 -1.5958 0
M  V30 26 H 1.7914 -2.6247 -3.6633 0
M  V30 27 H 3.48 -2.2493 -3.2994 0
M  V30 28 H 2.7983 -1.6024 -0.9331 0
M  V30 29 H 0.0453 -2.2608 -1.9058 0
M  V30 30 H 1.7724 0.4915 -0.392 0
M  V30 31 H -1.1809 -2.9814 0.3132 0
M  V30 32 H -1.7362 -1.4948 -0.4795 0
M  V30 33 H 2.1262 2.4367 -2.6302 0
M  V30 34 H -1.4389 -0.2397 1.6693 0
M  V30 35 H -0.8832 -1.7154 2.4541 0
M  V30 36 H 1.6483 2.8928 0.3853 0
M  V30 37 H -3.6281 -1.3941 1.1271 0
M  V30 38 H -3.0917 -2.7999 2.0265 0
M  V30 39 H -1.2095 3.1737 -2.7981 0
M  V30 40 H 3.9013 1.9351 -0.0017 0
M  V30 41 H 4.03 3.6337 0.4513 0
M  V30 42 H 4.2332 3.1568 -1.2432 0
M  V30 43 H 2.3177 4.9027 -1.8294 0
M  V30 44 H 2.314 5.2614 -0.0943 0
M  V30 45 H 0.8107 4.8192 -0.8961 0
M  V30 46 H -3.4085 0.0181 3.2354 0
M  V30 47 H -3.1158 -2.5592 4.5975 0
M  V30 48 H -1.8609 -1.5314 4.3651 0
M  V30 49 H -6.7168 -0.7372 2.888 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 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 8 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 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 1 25
M  V30 25 1 2 26
M  V30 26 1 2 27
M  V30 27 1 3 28
M  V30 28 1 4 29
M  V30 29 1 8 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 12 34
M  V30 34 1 12 35
M  V30 35 1 14 36
M  V30 36 1 15 37
M  V30 37 1 15 38
M  V30 38 1 17 39
M  V30 39 1 18 40
M  V30 40 1 18 41
M  V30 41 1 18 42
M  V30 42 1 19 43
M  V30 43 1 19 44
M  V30 44 1 19 45
M  V30 45 1 20 46
M  V30 46 1 21 47
M  V30 47 1 21 48
M  V30 48 1 24 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 11 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448130

>  <DATABASE_ID>
DB02025

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

$$$$
DB02361
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 -1.7312 0.989 0.3295 0
M  V30 2 S -0.3981 2.3277 1.1434 0
M  V30 3 C -0.6869 -0.4704 -0.0387 0
M  V30 4 C -0.3634 1.8175 2.8802 0
M  V30 5 C 0.3667 -0.2324 -1.13 0 CFG=2
M  V30 6 N -0.2077 0.2199 -2.4201 0
M  V30 7 C 1.105 -1.5539 -1.3359 0
M  V30 8 O 0.8083 -2.4419 -2.1211 0
M  V30 9 O 2.1468 -1.7113 -0.4936 0
M  V30 10 H -1.3676 -1.2734 -0.3473 0
M  V30 11 H -0.2176 -0.8109 0.8915 0
M  V30 12 H -1.3587 1.8999 3.3253 0
M  V30 13 H 0.0034 0.792 2.9739 0
M  V30 14 H 0.3143 2.4757 3.4306 0
M  V30 15 H 1.1027 0.5168 -0.819 0
M  V30 16 H -0.8609 0.9826 -2.2326 0
M  V30 17 H -0.7615 -0.5406 -2.8195 0
M  V30 18 H 2.5345 -2.5721 -0.7595 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 2 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 9 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3080775

>  <DATABASE_ID>
DB02361

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

$$$$
DB01879
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.5223 -3.9325 1.3095 0
M  V30 2 O -4.4612 -4.8848 0.7461 0
M  V30 3 O -3.2453 -3.9328 2.7338 0
M  V30 4 O -2.1095 -4.0804 0.4972 0
M  V30 5 C -4.1487 -2.3165 0.8799 0
M  V30 6 C -1.2072 -3.0526 0.4074 0
M  V30 7 C -4.2102 -1.3099 1.8491 0
M  V30 8 C -4.5545 -2.0754 -0.4333 0
M  V30 9 C -0.859 -2.2279 1.4733 0
M  V30 10 C -0.6007 -2.8746 -0.8385 0
M  V30 11 C -4.6486 -0.0259 1.4975 0
M  V30 12 C -5.0029 -0.8022 -0.7861 0
M  V30 13 C 0.0307 -1.167 1.2606 0
M  V30 14 C 0.3238 -1.8448 -1.036 0
M  V30 15 C -5.0481 0.2328 0.1638 0
M  V30 16 C -4.6873 1.0117 2.4415 0
M  V30 17 C 0.6344 -0.9716 0.0077 0
M  V30 18 C 0.324 -0.2912 2.4093 0
M  V30 19 C -5.48 1.5227 -0.1824 0
M  V30 20 C -5.1152 2.289 2.0778 0
M  V30 21 N 1.6328 0.0246 -0.2246 0
M  V30 22 O 0.9263 -0.7743 3.3621 0
M  V30 23 N -0.0702 1.0443 2.3462 0
M  V30 24 C -5.5124 2.5439 0.7688 0
M  V30 25 S 3.2511 -0.4225 0.0097 0
M  V30 26 C 0.5106 1.9755 3.3474 0 CFG=2
M  V30 27 C -1.0951 1.5411 1.4242 0
M  V30 28 O 3.9594 0.7602 0.4663 0
M  V30 29 O 3.316 -1.6666 0.7422 0
M  V30 30 C 3.7651 -0.7319 -1.6603 0
M  V30 31 C -0.4689 2.2628 4.486 0
M  V30 32 C 1.0352 3.275 2.7445 0
M  V30 33 C 3.864 0.3444 -2.5478 0
M  V30 34 C 4.073 -2.0292 -2.0686 0
M  V30 35 O -1.6859 2.1577 4.4659 0
M  V30 36 O 0.146 2.7294 5.594 0
M  V30 37 C 2.0688 2.9306 1.7194 0
M  V30 38 C 4.2629 0.1252 -3.874 0
M  V30 39 C 4.4719 -2.254 -3.3866 0
M  V30 40 O 1.8363 2.7517 0.5316 0
M  V30 41 O 3.2811 2.6927 2.2444 0
M  V30 42 C 4.5696 -1.1901 -4.2995 0
M  V30 43 C 4.3647 1.1851 -4.7886 0
M  V30 44 C 4.9685 -1.4043 -5.628 0
M  V30 45 C 4.7625 0.9533 -6.1059 0
M  V30 46 C 5.0638 -0.339 -6.5249 0
M  V30 47 H -3.9039 -1.5157 2.8737 0
M  V30 48 H -4.5256 -2.8654 -1.1805 0
M  V30 49 H -1.2559 -2.3864 2.4731 0
M  V30 50 H -0.8431 -3.5415 -1.6633 0
M  V30 51 H -5.3176 -0.6194 -1.8118 0
M  V30 52 H 0.7895 -1.7267 -2.0113 0
M  V30 53 H -4.3735 0.8388 3.4701 0
M  V30 54 H -5.797 1.7436 -1.1993 0
M  V30 55 H -5.1368 3.0829 2.8205 0
M  V30 56 H 1.4687 0.9719 0.1387 0
M  V30 57 H -5.8504 3.5382 0.4875 0
M  V30 58 H 1.3565 1.458 3.8191 0
M  V30 59 H -1.6792 0.7236 0.9984 0
M  V30 60 H -0.6159 2.0882 0.6103 0
M  V30 61 H -1.7762 2.2139 1.9491 0
M  V30 62 H 1.4824 3.9279 3.5027 0
M  V30 63 H 0.2435 3.8614 2.2651 0
M  V30 64 H 3.627 1.3502 -2.2052 0
M  V30 65 H 4.0066 -2.8652 -1.3755 0
M  V30 66 H -0.5761 2.829 6.2497 0
M  V30 67 H 4.7109 -3.2691 -3.6978 0
M  V30 68 H 3.7965 2.2155 1.5421 0
M  V30 69 H 4.136 2.2034 -4.481 0
M  V30 70 H 5.2111 -2.406 -5.9756 0
M  V30 71 H 4.8389 1.7831 -6.8039 0
M  V30 72 H 5.3756 -0.5193 -7.5504 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 1 11 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 2 38 43
M  V30 43 2 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 12 15
M  V30 47 1 14 17
M  V30 48 2 20 24
M  V30 49 1 39 42
M  V30 50 2 45 46
M  V30 51 1 7 47
M  V30 52 1 8 48
M  V30 53 1 9 49
M  V30 54 1 10 50
M  V30 55 1 12 51
M  V30 56 1 14 52
M  V30 57 1 16 53
M  V30 58 1 19 54
M  V30 59 1 20 55
M  V30 60 1 21 56
M  V30 61 1 24 57
M  V30 62 1 26 58
M  V30 63 1 27 59
M  V30 64 1 27 60
M  V30 65 1 27 61
M  V30 66 1 32 62
M  V30 67 1 32 63
M  V30 68 1 33 64
M  V30 69 1 34 65
M  V30 70 1 36 66
M  V30 71 1 39 67
M  V30 72 1 41 68
M  V30 73 1 43 69
M  V30 74 1 44 70
M  V30 75 1 45 71
M  V30 76 1 46 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656973

>  <DATABASE_ID>
DB01879

>  <SMILES>
[H][C@@](CC(O)=O)(N(C)C(=O)C1=C(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C=CC(OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)=C1)C(O)=O

$$$$
DB02096
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.5668 -2.7539 0.7862 0
M  V30 2 C -3.8429 -2.3091 1.67 0
M  V30 3 N -3.8559 -2.8138 2.9386 0
M  V30 4 C -2.8932 -1.2145 1.4923 0
M  V30 5 N -2.0718 -0.7453 2.5102 0
M  V30 6 C -2.6617 -0.498 0.3352 0
M  V30 7 C -1.3755 0.2308 1.9726 0
M  V30 8 N -1.6952 0.4147 0.6554 0
M  V30 9 C -1.0931 1.3781 -0.2642 0 CFG=1
M  V30 10 C -1.3853 2.8247 0.1732 0
M  V30 11 C 0.4223 1.1552 -0.4252 0
M  V30 12 O -2.7688 3.1194 0.0081 0
M  V30 13 C 0.7599 -0.2109 -1.0341 0
M  V30 14 C 2.2479 -0.368 -1.2245 0
M  V30 15 C 2.8612 0.0455 -2.4145 0
M  V30 16 C 3.0402 -0.9033 -0.2001 0
M  V30 17 C 4.2412 -0.0817 -2.579 0
M  V30 18 C 4.42 -1.0298 -0.367 0
M  V30 19 C 5.0199 -0.6193 -1.5558 0
M  V30 20 H -3.237 -2.4095 3.6314 0
M  V30 21 H -4.4773 -3.5725 3.1675 0
M  V30 22 H -3.105 -0.5689 -0.6488 0
M  V30 23 H -0.6319 0.8243 2.4885 0
M  V30 24 H -1.5792 1.2125 -1.2353 0
M  V30 25 H -1.1139 2.9975 1.22 0
M  V30 26 H -0.8276 3.5326 -0.4487 0
M  V30 27 H 0.9291 1.2673 0.5421 0
M  V30 28 H 0.8285 1.942 -1.075 0
M  V30 29 H -2.9257 4.0098 0.3686 0
M  V30 30 H 0.3947 -1.0255 -0.3975 0
M  V30 31 H 0.2538 -0.3301 -2.0003 0
M  V30 32 H 2.2676 0.4669 -3.2225 0
M  V30 33 H 2.5864 -1.2293 0.7332 0
M  V30 34 H 4.7091 0.2369 -3.5067 0
M  V30 35 H 5.0266 -1.4509 0.4304 0
M  V30 36 H 6.0941 -0.7202 -1.6857 0
M  V30 END ATOM
M  V30 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 8 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 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 7 8
M  V30 20 1 18 19
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447340

>  <DATABASE_ID>
DB02096

>  <SMILES>
[H][C@](CO)(CCC1=CC=CC=C1)N1C=NC(=C1)C(N)=O

$$$$
DB02462
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 -0.5628 -0.2411 4.7514 0
M  V30 2 C -0.978 -1.6989 3.8947 0
M  V30 3 C 0.6133 0.5755 3.6984 0
M  V30 4 O -1.6922 -2.5517 4.411 0
M  V30 5 C -0.4885 -1.8992 2.5221 0
M  V30 6 C 0.9589 0.1141 2.4199 0
M  V30 7 C 1.2101 1.7429 4.2054 0
M  V30 8 C 0.3385 -1.0948 1.8457 0
M  V30 9 C 1.9154 0.8388 1.6824 0
M  V30 10 C 2.1511 2.4495 3.4584 0
M  V30 11 O 0.7343 -1.4304 0.5593 0
M  V30 12 C 2.5061 1.9953 2.1955 0
M  V30 13 C -0.2681 -1.0684 -0.4056 0
M  V30 14 C 0.3193 -1.3058 -1.7932 0
M  V30 15 C -0.6869 -1.0498 -2.9187 0
M  V30 16 N -1.2709 0.3011 -2.9097 0
M  V30 17 C -2.3858 0.372 -3.8595 0
M  V30 18 C -0.2801 1.3291 -3.2399 0
M  V30 19 H -0.8598 -2.8062 2.0564 0
M  V30 20 H 0.9463 2.1108 5.1956 0
M  V30 21 H 2.2168 0.5059 0.691 0
M  V30 22 H 2.606 3.3492 3.865 0
M  V30 23 H 3.2422 2.5368 1.6067 0
M  V30 24 H -0.5415 -0.0137 -0.2805 0
M  V30 25 H -1.1588 -1.6922 -0.2636 0
M  V30 26 H 1.2215 -0.696 -1.9216 0
M  V30 27 H 0.6673 -2.3449 -1.8592 0
M  V30 28 H -0.2083 -1.2587 -3.8845 0
M  V30 29 H -1.4919 -1.788 -2.8042 0
M  V30 30 H -3.1656 -0.3502 -3.5932 0
M  V30 31 H -2.0655 0.1724 -4.8885 0
M  V30 32 H -2.856 1.3615 -3.8291 0
M  V30 33 H 0.1819 1.1586 -4.2189 0
M  V30 34 H 0.5105 1.3747 -2.4847 0
M  V30 35 H -0.7455 2.3216 -3.2491 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 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 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 6 8
M  V30 19 1 10 12
M  V30 20 1 5 19
M  V30 21 1 7 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657073

>  <DATABASE_ID>
DB02462

>  <SMILES>
CN(C)CCCOC1=CC(=O)SC2=CC=CC=C12

$$$$
DB01772
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.9965 2.2363 -4.5566 0
M  V30 2 C -1.0114 1.6663 -3.8491 0
M  V30 3 C -1.2452 0.4429 -3.2238 0
M  V30 4 C 0.2114 2.3129 -3.7504 0
M  V30 5 C -0.2086 -0.1552 -2.477 0
M  V30 6 C 1.2545 1.745 -3.0161 0
M  V30 7 C 1.0218 0.5088 -2.3893 0
M  V30 8 C -0.0987 -1.345 -1.6953 0
M  V30 9 N 1.8475 -0.2743 -1.6094 0
M  V30 10 C -1.1173 -2.2979 -1.4146 0
M  V30 11 C 1.1847 -1.3979 -1.193 0
M  V30 12 C 3.2111 0.0554 -1.2575 0
M  V30 13 C -1.8811 -2.9924 -2.4787 0
M  V30 14 C -1.5805 -2.7401 -0.2275 0
M  V30 15 O -1.7589 -2.8497 -3.6812 0
M  V30 16 N -2.7457 -3.8264 -1.8704 0
M  V30 17 C -1.1745 -2.3432 1.1322 0
M  V30 18 C -2.6295 -3.7451 -0.5316 0
M  V30 19 C -0.8482 -1.0068 1.4318 0
M  V30 20 C -1.1147 -3.282 2.1671 0
M  V30 21 O -3.2776 -4.3859 0.2757 0
M  V30 22 C -0.4033 -0.6063 2.6985 0
M  V30 23 C -0.7307 -2.8966 3.4512 0
M  V30 24 N -0.0197 0.6951 2.9925 0
M  V30 25 C -0.3799 -1.5705 3.7103 0
M  V30 26 C 0.3228 1.6574 1.9404 0
M  V30 27 C 0.6796 3.0118 2.5809 0 CFG=2
M  V30 28 O -0.4436 3.5106 3.3173 0
M  V30 29 C 1.0896 4.0345 1.52 0
M  V30 30 O 2.3245 3.6725 0.9083 0
M  V30 31 H -2.2152 -0.0312 -3.3277 0
M  V30 32 H 0.35 3.2669 -4.25 0
M  V30 33 H 2.2104 2.2529 -2.9345 0
M  V30 34 H 1.6689 -2.127 -0.5549 0
M  V30 35 H 3.7928 0.1485 -2.178 0
M  V30 36 H 3.6305 -0.7378 -0.6337 0
M  V30 37 H 3.2065 0.9976 -0.7035 0
M  V30 38 H -3.3901 -4.4295 -2.3524 0
M  V30 39 H -0.9408 -0.2599 0.6493 0
M  V30 40 H -1.3724 -4.3251 1.9938 0
M  V30 41 H -0.7007 -3.632 4.2511 0
M  V30 42 H 0.3817 0.8482 3.9123 0
M  V30 43 H -0.0754 -1.3001 4.7181 0
M  V30 44 H 1.1639 1.2784 1.3496 0
M  V30 45 H -0.5425 1.8039 1.2837 0
M  V30 46 H 1.5022 2.8697 3.2918 0
M  V30 47 H -0.9544 2.7256 3.5996 0
M  V30 48 H 0.3254 4.1096 0.7388 0
M  V30 49 H 1.1903 5.0341 1.9575 0
M  V30 50 H 3.033 3.9667 1.5082 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 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 2 17 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 2 22 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 1 29 30
M  V30 30 1 6 7
M  V30 31 1 9 11
M  V30 32 1 16 18
M  V30 33 1 23 25
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 16 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 23 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 27 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448238

>  <DATABASE_ID>
DB01772

>  <SMILES>
[H][C@@](O)(CO)CNC1=CC=CC(=C1)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC=C(F)C=C12

$$$$
DB01949
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 2.0651 -0.4586 0.9939 0
M  V30 2 C 1.0494 0.235 0.9819 0
M  V30 3 N 0.3738 0.5943 2.128 0
M  V30 4 C 0.4486 0.8085 -0.3295 0 CFG=1
M  V30 5 C 0.8174 0.1454 3.4221 0
M  V30 6 N 1.5703 1.2163 -1.2073 0
M  V30 7 C -0.5414 -0.175 -1.0323 0
M  V30 8 C -1.1278 0.4954 -2.2951 0
M  V30 9 C 0.1346 -1.4936 -1.4562 0
M  V30 10 C -1.7207 -0.5129 -0.0968 0
M  V30 11 H -0.4453 1.185 2.0671 0
M  V30 12 H -0.0949 1.7278 -0.0746 0
M  V30 13 H 1.8212 0.5342 3.6135 0
M  V30 14 H 0.8411 -0.9474 3.4383 0
M  V30 15 H 0.1228 0.5154 4.1797 0
M  V30 16 H 2.1561 1.8757 -0.6923 0
M  V30 17 H 2.1765 0.3972 -1.3188 0
M  V30 18 H -0.3542 0.7 -3.043 0
M  V30 19 H -1.8771 -0.1468 -2.7725 0
M  V30 20 H -1.616 1.4445 -2.0466 0
M  V30 21 H -0.5837 -2.1599 -1.9484 0
M  V30 22 H 0.5386 -2.0354 -0.5949 0
M  V30 23 H 0.9526 -1.3231 -2.1636 0
M  V30 24 H -2.2134 0.397 0.2631 0
M  V30 25 H -1.3952 -1.0914 0.774 0
M  V30 26 H -2.4766 -1.1143 -0.6151 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 8
M  V30 8 1 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 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445856

>  <DATABASE_ID>
DB01949

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

$$$$
DB02403
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.3121 -2.2645 -1.0146 0
M  V30 2 C -0.098 -1.1702 -0.2656 0
M  V30 3 C -0.2204 0.0996 -0.8462 0
M  V30 4 C 0.2414 -1.3319 1.0754 0
M  V30 5 N -0.5589 0.2499 -2.1819 0
M  V30 6 C 0.0085 1.2168 -0.0399 0
M  V30 7 C 0.4668 -0.2082 1.8668 0
M  V30 8 C 0.3502 1.0652 1.3088 0
M  V30 9 H 0.3267 -2.331 1.4896 0
M  V30 10 H -0.6489 1.1603 -2.6072 0
M  V30 11 H -0.7187 -0.5804 -2.74 0
M  V30 12 H -0.0769 2.2175 -0.4548 0
M  V30 13 H 0.7323 -0.3228 2.9145 0
M  V30 14 H 0.5254 1.9451 1.9234 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 5 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9584

>  <DATABASE_ID>
DB02403

>  <SMILES>
NC1=CC=CC=C1F

$$$$
DB02167
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 0.6872 0.3053 -2.598 0
M  V30 2 C 0.3019 -0.5602 -1.8262 0
M  V30 3 O 0.5598 -1.8605 -2.0883 0
M  V30 4 C -0.4658 -0.3533 -0.5141 0 CFG=1
M  V30 5 N 0.4675 -0.449 0.6376 0
M  V30 6 C -1.2966 0.9311 -0.5986 0
M  V30 7 C -0.2427 -0.6464 1.8993 0
M  V30 8 C 1.3949 0.6766 0.7417 0
M  V30 9 H 1.1005 -1.8318 -2.9034 0
M  V30 10 H -1.1773 -1.1894 -0.4623 0
M  V30 11 H -0.6719 1.8195 -0.7383 0
M  V30 12 H -1.9768 0.885 -1.4571 0
M  V30 13 H -1.9084 1.0756 0.2968 0
M  V30 14 H -0.8456 0.2224 2.1837 0
M  V30 15 H -0.9 -1.521 1.843 0
M  V30 16 H 0.4676 -0.8451 2.7098 0
M  V30 17 H 0.8897 1.6179 0.9835 0
M  V30 18 H 1.9646 0.8144 -0.1825 0
M  V30 19 H 2.1334 0.4836 1.5284 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 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 3 9
M  V30 9 1 4 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 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5488191

>  <DATABASE_ID>
DB02167

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

$$$$
DB01771
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 Cl -0.7227 -3.4567 -6.7612 0
M  V30 2 C -0.991 -2.7397 -5.2092 0
M  V30 3 C -2.2674 -2.4184 -4.7293 0
M  V30 4 C 0.151 -2.5148 -4.4242 0
M  V30 5 C -3.5148 -2.6312 -5.5167 0
M  V30 6 C -2.4168 -1.8572 -3.4459 0
M  V30 7 C -0.0283 -1.9618 -3.151 0
M  V30 8 N -3.6048 -2.3792 -6.7839 0
M  V30 9 N -4.6374 -3.0926 -4.9096 0
M  V30 10 C -1.2801 -1.6279 -2.6478 0
M  V30 11 N 0.8938 -1.6377 -2.1824 0
M  V30 12 C -1.0742 -1.0892 -1.35 0
M  V30 13 C 0.2823 -1.1022 -1.0675 0
M  V30 14 C 1.0261 -0.6782 0.1302 0
M  V30 15 C 0.5554 0.3141 1.0065 0
M  V30 16 C 2.18 -1.3794 0.5172 0
M  V30 17 O -0.5834 1.0278 0.7077 0
M  V30 18 C 1.2336 0.6446 2.1957 0
M  V30 19 C 2.8653 -1.0558 1.693 0
M  V30 20 O 0.6537 1.6552 2.9208 0
M  V30 21 C 2.3979 -0.0408 2.5284 0
M  V30 22 C 1.206 1.9804 4.1998 0
M  V30 23 C 0.1536 2.775 4.9727 0
M  V30 24 C 2.3368 2.9977 4.0706 0
M  V30 25 C 0.229 4.1854 4.3928 0
M  V30 26 C 1.6308 4.3248 3.802 0
M  V30 27 H 1.1415 -2.7663 -4.7906 0
M  V30 28 H -3.3966 -1.5741 -3.0719 0
M  V30 29 H -2.7075 -2.044 -7.1521 0
M  V30 30 H -4.6651 -3.4249 -3.9573 0
M  V30 31 H -5.4503 -3.2259 -5.498 0
M  V30 32 H 1.8916 -1.7448 -2.2909 0
M  V30 33 H -1.8453 -0.7286 -0.6807 0
M  V30 34 H 2.5572 -2.2045 -0.0815 0
M  V30 35 H -0.6794 1.6707 1.4365 0
M  V30 36 H 3.763 -1.6076 1.963 0
M  V30 37 H 2.9646 0.1828 3.4253 0
M  V30 38 H 1.4773 1.0822 4.7647 0
M  V30 39 H 0.4122 2.804 6.038 0
M  V30 40 H -0.8537 2.3595 4.8696 0
M  V30 41 H 2.8904 3.0622 5.015 0
M  V30 42 H 3.0454 2.7674 3.2701 0
M  V30 43 H 0.033 4.941 5.1604 0
M  V30 44 H -0.5215 4.3168 3.6048 0
M  V30 45 H 1.562 4.5091 2.7236 0
M  V30 46 H 2.1783 5.1636 4.2434 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 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 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 20 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 7 10
M  V30 27 2 12 13
M  V30 28 1 19 21
M  V30 29 1 25 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 11 32
M  V30 36 1 12 33
M  V30 37 1 16 34
M  V30 38 1 17 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 23 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 48 1 26 45
M  V30 49 1 26 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447488

>  <DATABASE_ID>
DB01771

>  <SMILES>
NC(=[NH2+])C1=C(Cl)C=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

$$$$
DB02359
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7092 -1.4977 -2.6813 0
M  V30 2 C -0.0505 -0.3686 -2.5256 0
M  V30 3 C 1.6111 -1.533 -3.781 0
M  V30 4 C -1.0194 -0.4061 -1.5058 0
M  V30 5 C 0.0941 0.7922 -3.2895 0
M  V30 6 C -1.8383 0.723 -1.2857 0
M  V30 7 C -1.2278 -1.6355 -0.6424 0
M  V30 8 C -0.7186 1.9041 -3.0497 0
M  V30 9 C -1.6865 1.8789 -2.0481 0
M  V30 10 C -1.0464 -1.3719 0.8249 0
M  V30 11 O -2.4095 3.0316 -1.9184 0
M  V30 12 N -2.0369 -1.2594 1.6978 0
M  V30 13 N 0.1766 -1.2105 1.4477 0
M  V30 14 C -3.3593 3.0765 -0.8599 0
M  V30 15 C -1.4324 -1.0267 2.9152 0
M  V30 16 C -0.0566 -0.9969 2.7813 0
M  V30 17 C 1.4953 -1.2603 0.8475 0
M  V30 18 C -1.9465 -0.8253 4.2073 0
M  V30 19 N 0.8498 -0.7961 3.753 0
M  V30 20 C 2.0577 0.1308 0.5586 0
M  V30 21 N -1.0781 -0.6167 5.2232 0
M  V30 22 N -3.2935 -0.8315 4.4902 0
M  V30 23 C 0.2435 -0.6141 4.9432 0
M  V30 24 C 3.3937 0.0449 -0.1765 0
M  V30 25 C 3.9408 1.426 -0.4988 0
M  V30 26 H 1.0826 -1.4089 -4.732 0
M  V30 27 H 2.086 -2.5187 -3.7903 0
M  V30 28 H 2.4018 -0.7849 -3.6646 0
M  V30 29 H 0.8328 0.8736 -4.0796 0
M  V30 30 H -2.5881 0.6663 -0.5002 0
M  V30 31 H -2.2526 -1.9915 -0.814 0
M  V30 32 H -0.5839 -2.469 -0.9413 0
M  V30 33 H -0.5934 2.8015 -3.6511 0
M  V30 34 H -4.1521 2.3366 -1.0108 0
M  V30 35 H -3.8233 4.0675 -0.8697 0
M  V30 36 H -2.8744 2.9458 0.1133 0
M  V30 37 H 2.1506 -1.8039 1.5386 0
M  V30 38 H 1.4372 -1.8618 -0.0633 0
M  V30 39 H 2.1903 0.6801 1.4991 0
M  V30 40 H 1.3451 0.7116 -0.0376 0
M  V30 41 H -3.9503 -1.0039 3.7435 0
M  V30 42 H -3.5801 -0.692 5.4452 0
M  V30 43 H 0.9028 -0.4428 5.7894 0
M  V30 44 H 4.1215 -0.4982 0.4372 0
M  V30 45 H 3.2715 -0.5177 -1.1089 0
M  V30 46 H 4.8981 1.3418 -1.0224 0
M  V30 47 H 3.2498 1.9808 -1.1416 0
M  V30 48 H 4.1028 2.007 0.4146 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 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 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 8 9
M  V30 26 2 15 16
M  V30 27 1 21 23
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 22 41
M  V30 44 1 22 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448969

>  <DATABASE_ID>
DB02359

>  <SMILES>
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12

$$$$
DB01759
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3161 2.69 -1.2652 0
M  V30 2 C 2.0E-4 1.592 -0.8232 0
M  V30 3 C 1.2739 0.9015 -1.1823 0
M  V30 4 C -0.8909 0.8835 0.1176 0
M  V30 5 O 2.147 1.51 -2.0602 0
M  V30 6 C 1.5065 -0.2915 -0.6216 0
M  V30 7 C -0.5282 -0.313 0.6014 0
M  V30 8 O 0.6658 -0.9319 0.2579 0
M  V30 9 C -1.3738 -1.0936 1.563 0
M  V30 10 O -1.7242 -2.3452 0.9874 0
M  V30 11 H -1.8192 1.3773 0.3737 0
M  V30 12 H 2.9174 0.9351 -2.1926 0
M  V30 13 H 2.389 -0.89 -0.7981 0
M  V30 14 H -0.8225 -1.2795 2.4904 0
M  V30 15 H -2.2991 -0.5684 1.8196 0
M  V30 16 H -0.9088 -2.722 0.6133 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 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 9 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3840

>  <DATABASE_ID>
DB01759

>  <SMILES>
OCC1=CC(=O)C(O)=CO1

$$$$
DB01823
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 1.3559 0.2391 -4.072 0
M  V30 2 C 1.0247 0.7008 -2.9945 0
M  V30 3 N 0.8748 2.0108 -2.7023 0
M  V30 4 N 0.7276 -0.0465 -1.8841 0
M  V30 5 C 0.4924 2.1699 -1.4063 0
M  V30 6 C 0.3829 0.7693 -0.753 0 CFG=1
M  V30 7 O 0.2522 3.2449 -0.8731 0
M  V30 8 O -0.9722 0.5197 -0.3994 0
M  V30 9 C 1.3551 0.7051 0.4387 0 CFG=2
M  V30 10 C -1.1886 -0.7001 0.3284 0 CFG=1
M  V30 11 O 2.7324 0.7541 0.0343 0
M  V30 12 C 1.1273 -0.5756 1.2386 0 CFG=2
M  V30 13 C -0.3476 -0.7415 1.6106 0 CFG=2
M  V30 14 C -2.6889 -0.7745 0.6344 0
M  V30 15 O 1.9306 -0.5289 2.4291 0
M  V30 16 O -0.4766 -1.9843 2.3066 0
M  V30 17 O -3.4308 -0.7727 -0.5835 0
M  V30 18 H 1.026 2.7583 -3.3564 0
M  V30 19 H 0.7939 -1.0527 -1.9108 0
M  V30 20 H 1.1933 1.5661 1.1005 0
M  V30 21 H -0.9399 -1.5455 -0.326 0
M  V30 22 H 3.248 0.5711 0.8466 0
M  V30 23 H 1.4861 -1.4473 0.6767 0
M  V30 24 H -0.6353 0.0606 2.3019 0
M  V30 25 H -2.9451 -1.6865 1.1805 0
M  V30 26 H -3.0161 0.0917 1.2191 0
M  V30 27 H 1.6674 -1.3157 2.9487 0
M  V30 28 H -1.3204 -1.9777 2.7945 0
M  V30 29 H -3.1048 -0.0101 -1.0996 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 6 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 1 14 17
M  V30 17 1 5 6
M  V30 18 1 12 13
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 9 10 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11776755

>  <DATABASE_ID>
DB01823

>  <SMILES>
OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

$$$$
DB02509
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 4.1582 -4.1582 -0.9228 0
M  V30 2 C 2.8326 -3.9641 -1.3878 0
M  V30 3 C 2.7864 -2.6769 -2.146 0
M  V30 4 C 2.1227 -1.5489 -1.8217 0
M  V30 5 C 1.3165 -1.3643 -0.5528 0
M  V30 6 C 2.1703 -0.3448 -2.7278 0
M  V30 7 C -0.1779 -1.6317 -0.7688 0
M  V30 8 C -0.9577 -1.4196 0.502 0
M  V30 9 C -1.9412 -0.5229 0.7202 0
M  V30 10 C -2.4706 0.4373 -0.3272 0
M  V30 11 C -2.6222 -0.4504 2.0631 0
M  V30 12 C -1.6387 1.7181 -0.4889 0
M  V30 13 C -1.8225 2.6981 0.6397 0
M  V30 14 C -0.9233 3.0713 1.5714 0
M  V30 15 C 0.4755 2.5342 1.6927 0
M  V30 16 C -1.2846 4.0921 2.6191 0
M  V30 17 H 4.4074 -3.3455 -0.4501 0
M  V30 18 H 2.5741 -4.7955 -2.0505 0
M  V30 19 H 2.152 -3.9983 -0.5341 0
M  V30 20 H 3.3549 -2.7007 -3.0755 0
M  V30 21 H 1.4652 -0.3411 -0.1838 0
M  V30 22 H 1.7005 -2.0098 0.246 0
M  V30 23 H 1.1628 -0.0733 -3.0582 0
M  V30 24 H 2.7747 -0.5236 -3.6233 0
M  V30 25 H 2.6058 0.51 -2.2001 0
M  V30 26 H -0.552 -1.0019 -1.5813 0
M  V30 27 H -0.3256 -2.6705 -1.0893 0
M  V30 28 H -0.6698 -2.0809 1.3194 0
M  V30 29 H -3.5143 0.6928 -0.1005 0
M  V30 30 H -2.5172 -0.0746 -1.2963 0
M  V30 31 H -2.2182 -1.1807 2.7723 0
M  V30 32 H -3.6928 -0.6537 1.9559 0
M  V30 33 H -2.4998 0.5406 2.5086 0
M  V30 34 H -0.5867 1.4711 -0.6574 0
M  V30 35 H -1.9678 2.2238 -1.4062 0
M  V30 36 H -2.8128 3.1532 0.6686 0
M  V30 37 H 0.7011 1.7392 0.9802 0
M  V30 38 H 1.2017 3.3384 1.5351 0
M  V30 39 H 0.6325 2.1196 2.6942 0
M  V30 40 H -1.2022 3.6545 3.6194 0
M  V30 41 H -2.308 4.4643 2.5028 0
M  V30 42 H -0.6098 4.9522 2.5581 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 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 1 17
M  V30 17 1 2 18
M  V30 18 1 2 19
M  V30 19 1 3 20
M  V30 20 1 5 21
M  V30 21 1 5 22
M  V30 22 1 6 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 10 29
M  V30 29 1 10 30
M  V30 30 1 11 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 15 37
M  V30 37 1 15 38
M  V30 38 1 15 39
M  V30 39 1 16 40
M  V30 40 1 16 41
M  V30 41 1 16 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1549107

>  <DATABASE_ID>
DB02509

>  <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO

$$$$
DB02178
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 -3.6956 0.4711 -0.157 0
M  V30 2 C -2.6775 -0.216 -0.1432 0
M  V30 3 C -1.5297 -0.0169 -1.0977 0
M  V30 4 C -0.2055 0.0054 -0.3799 0
M  V30 5 C 0.1852 1.1417 0.3428 0
M  V30 6 C 0.6396 -1.1122 -0.4006 0
M  V30 7 C 1.4013 1.1605 1.027 0
M  V30 8 C 1.8556 -1.0902 0.2844 0
M  V30 9 C 2.2359 0.0452 0.9976 0
M  V30 10 H -2.5875 -1.0726 0.5473 0
M  V30 11 H -1.5581 -0.8316 -1.8297 0
M  V30 12 H -1.6721 0.9201 -1.6478 0
M  V30 13 H -0.4559 2.0211 0.3771 0
M  V30 14 H 0.3618 -2.008 -0.9518 0
M  V30 15 H 1.6975 2.0464 1.5834 0
M  V30 16 H 2.5082 -1.9594 0.2615 0
M  V30 17 H 3.1833 0.0613 1.5302 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 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 2 10
M  V30 11 1 3 11
M  V30 12 1 3 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
>  <Molecule Name>
998

>  <DATABASE_ID>
DB02178

>  <SMILES>
O=CCC1=CC=CC=C1

$$$$
DB02211
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 N 0.7901 -1.0273 0.9482 0
M  V30 2 C -0.2845 -1.101 -0.0569 0 CFG=1
M  V30 3 C 1.7763 0.0336 0.7008 0
M  V30 4 C 1.4356 -2.3342 1.1015 0
M  V30 5 C -1.168 0.1233 -0.0903 0
M  V30 6 C 0.1205 -1.2107 -1.5498 0
M  V30 7 C 2.6393 0.266 1.8745 0
M  V30 8 C -1.0319 0.8231 -1.2954 0
M  V30 9 C -2.0252 0.5759 0.902 0
M  V30 10 C -0.0105 0.1832 -2.1792 0
M  V30 11 C 3.3424 0.4633 2.8286 0
M  V30 12 C -1.7445 1.9878 -1.5295 0
M  V30 13 C -2.7549 1.7433 0.6702 0
M  V30 14 C -2.6164 2.4435 -0.538 0
M  V30 15 H -0.9345 -1.9531 0.1855 0
M  V30 16 H 1.2775 0.9872 0.495 0
M  V30 17 H 2.3987 -0.1974 -0.1719 0
M  V30 18 H 2.0008 -2.6291 0.2109 0
M  V30 19 H 2.1184 -2.3454 1.9577 0
M  V30 20 H 0.691 -3.1122 1.3068 0
M  V30 21 H -0.5871 -1.8884 -2.0493 0
M  V30 22 H 1.1126 -1.6429 -1.7135 0
M  V30 23 H -2.1177 0.0391 1.8412 0
M  V30 24 H -0.3436 0.1187 -3.219 0
M  V30 25 H 0.9336 0.7343 -2.1269 0
M  V30 26 H 3.958 0.6378 3.6803 0
M  V30 27 H -1.6283 2.5398 -2.4565 0
M  V30 28 H -3.4309 2.1172 1.4352 0
M  V30 29 H -3.1877 3.3546 -0.6986 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 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 3 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 8 10
M  V30 15 1 13 14
M  V30 16 1 2 15
M  V30 17 1 3 16
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 6 21
M  V30 23 1 6 22
M  V30 24 1 9 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
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
>  <Molecule Name>
5289295

>  <DATABASE_ID>
DB02211

>  <SMILES>
CN(CC#C)[C@@H]1CCC2=C1C=CC=C2

$$$$
DB01749
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 -0.6061 -0.9093 -1.1368 0
M  V30 2 C 0.5918 -0.2228 -0.7563 0
M  V30 3 C -0.7016 -1.0524 -2.5469 0
M  V30 4 C 0.5929 3.0E-4 0.7554 0
M  V30 5 O -0.268 1.0989 1.0766 0
M  V30 6 C -0.3789 1.2834 2.4809 0
M  V30 7 H 0.6457 0.7372 -1.2822 0
M  V30 8 H 1.4488 -0.8456 -1.035 0
M  V30 9 H -1.6229 -1.5945 -2.7767 0
M  V30 10 H 0.1469 -1.6255 -2.9325 0
M  V30 11 H -0.7447 -0.0712 -3.0296 0
M  V30 12 H 0.2443 -0.9006 1.2729 0
M  V30 13 H 1.6067 0.2488 1.0881 0
M  V30 14 H -1.032 2.1407 2.6655 0
M  V30 15 H 0.602 1.4904 2.9192 0
M  V30 16 H -0.8226 0.3997 2.9497 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 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8071

>  <DATABASE_ID>
DB01749

>  <SMILES>
COCCOC

$$$$
DB02354
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 N 0.4759 1.4284 -1.9049 0
M  V30 2 C -0.0514 0.2993 -1.3371 0
M  V30 3 C -0.1049 2.4461 -1.293 0
M  V30 4 C -0.9806 0.6189 -0.3552 0
M  V30 5 C 0.2267 -1.0472 -1.6172 0
M  V30 6 N -1.0104 1.9947 -0.3557 0
M  V30 7 C 0.1765 3.8957 -1.5733 0
M  V30 8 C -1.6531 -0.357 0.3875 0
M  V30 9 C -0.4455 -2.0575 -0.9039 0
M  V30 10 C -1.841 2.8153 0.4921 0
M  V30 11 N 0.3784 4.7718 -0.4249 0
M  V30 12 C -1.3633 -1.6968 0.0964 0
M  V30 13 C -0.1317 -3.5053 -1.1982 0
M  V30 14 C 1.4494 4.7007 0.4458 0
M  V30 15 N -1.3241 -4.3017 -1.4527 0
M  V30 16 C 2.4594 3.7355 0.359 0
M  V30 17 C 1.5008 5.5996 1.522 0
M  V30 18 C -1.8542 -5.2497 -0.6036 0
M  V30 19 C -2.0881 -4.2804 -2.6021 0
M  V30 20 C 3.4981 3.6801 1.2968 0
M  V30 21 C 2.5344 5.5565 2.4646 0
M  V30 22 C -2.9437 -5.7594 -1.3033 0
M  V30 23 C -1.5051 -5.702 0.6763 0
M  V30 24 N -3.071 -5.155 -2.5264 0
M  V30 25 C -1.8335 -3.3807 -3.7564 0
M  V30 26 C 3.5374 4.5947 2.3488 0
M  V30 27 C -3.7321 -6.7634 -0.7217 0
M  V30 28 C -2.3034 -6.7043 1.2407 0
M  V30 29 C 4.6329 4.531 3.3509 0
M  V30 30 C -3.3998 -7.2288 0.5555 0
M  V30 31 N 5.1749 5.596 3.8504 0
M  V30 32 N 5.0987 3.3337 3.7805 0
M  V30 33 H 0.9562 -1.2789 -2.3862 0
M  V30 34 H 1.0426 3.9728 -2.2425 0
M  V30 35 H -0.6733 4.2868 -2.1466 0
M  V30 36 H -2.3722 -0.1019 1.1586 0
M  V30 37 H -1.2549 3.1125 1.3648 0
M  V30 38 H -2.18 3.69 -0.0678 0
M  V30 39 H -2.7192 2.2475 0.8083 0
M  V30 40 H -0.1824 5.6144 -0.4032 0
M  V30 41 H -1.882 -2.4674 0.6667 0
M  V30 42 H 0.4163 -3.9389 -0.3555 0
M  V30 43 H 0.5099 -3.6078 -2.0809 0
M  V30 44 H 2.4694 3.0055 -0.4467 0
M  V30 45 H 0.722 6.349 1.6429 0
M  V30 46 H 4.277 2.9317 1.1816 0
M  V30 47 H 2.5296 6.2567 3.2955 0
M  V30 48 H -0.6573 -5.3005 1.2201 0
M  V30 49 H -0.7971 -3.4569 -4.0974 0
M  V30 50 H -2.0466 -2.3413 -3.4909 0
M  V30 51 H -2.4808 -3.6504 -4.597 0
M  V30 52 H -4.5815 -7.1646 -1.2628 0
M  V30 53 H -2.0639 -7.0815 2.2329 0
M  V30 54 H -4.0042 -8.0071 1.0148 0
M  V30 55 H 4.7784 6.4411 3.4299 0
M  V30 56 H 4.6805 2.4506 3.5295 0
M  V30 57 H 5.8371 3.3483 4.4721 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 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 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 4 6
M  V30 33 1 9 12
M  V30 34 1 21 26
M  V30 35 1 22 24
M  V30 36 1 28 30
M  V30 37 1 5 33
M  V30 38 1 7 34
M  V30 39 1 7 35
M  V30 40 1 8 36
M  V30 41 1 10 37
M  V30 42 1 10 38
M  V30 43 1 10 39
M  V30 44 1 11 40
M  V30 45 1 12 41
M  V30 46 1 13 42
M  V30 47 1 13 43
M  V30 48 1 16 44
M  V30 49 1 17 45
M  V30 50 1 20 46
M  V30 51 1 21 47
M  V30 52 1 23 48
M  V30 53 1 25 49
M  V30 54 1 25 50
M  V30 55 1 25 51
M  V30 56 1 27 52
M  V30 57 1 28 53
M  V30 58 1 30 54
M  V30 59 1 31 55
M  V30 60 1 32 56
M  V30 61 1 32 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445756

>  <DATABASE_ID>
DB02354

>  <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2

$$$$
DB02192
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 -3.425 -0.2332 -1.0109 0
M  V30 2 C -2.2342 -0.2452 -0.2307 0
M  V30 3 C -1.0493 0.143 -1.109 0
M  V30 4 C 0.2455 0.1489 -0.3388 0
M  V30 5 C 0.6761 1.3094 0.3178 0
M  V30 6 C 1.0209 -1.0143 -0.2441 0
M  V30 7 C 1.865 1.3079 1.049 0
M  V30 8 C 2.2095 -1.0137 0.4874 0
M  V30 9 C 2.6313 0.1469 1.1335 0
M  V30 10 H -4.1536 -0.4847 -0.4175 0
M  V30 11 H -2.1035 -1.2502 0.1848 0
M  V30 12 H -2.3572 0.4599 0.5984 0
M  V30 13 H -0.9767 -0.5431 -1.9628 0
M  V30 14 H -1.2248 1.1291 -1.5583 0
M  V30 15 H 0.0883 2.2231 0.2613 0
M  V30 16 H 0.7041 -1.9278 -0.7426 0
M  V30 17 H 2.1938 2.2135 1.5522 0
M  V30 18 H 2.807 -1.9192 0.5526 0
M  V30 19 H 3.5576 0.1469 1.7018 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 2 11
M  V30 12 1 2 12
M  V30 13 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6054

>  <DATABASE_ID>
DB02192

>  <SMILES>
OCCC1=CC=CC=C1

$$$$
DB02542
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 F 3.404 1.0821 -0.1545 0
M  V30 2 C 2.2458 0.8043 -0.8111 0
M  V30 3 C 1.1927 0.3525 0.2032 0 CFG=2
M  V30 4 C -0.0818 -0.0963 -0.5374 0
M  V30 5 C 0.9199 1.4771 1.2044 0
M  V30 6 C -1.2335 -0.6013 0.347 0 CFG=2
M  V30 7 N -0.8667 -1.7951 1.1304 0
M  V30 8 C -2.4258 -0.9363 -0.5585 0
M  V30 9 O -2.6699 -2.0154 -1.0771 0
M  V30 10 O -3.212 0.132 -0.8045 0
M  V30 11 H 1.9365 1.7064 -1.3482 0
M  V30 12 H 2.4613 0.0171 -1.5397 0
M  V30 13 H 1.6181 -0.4915 0.7582 0
M  V30 14 H -0.4492 0.7407 -1.1474 0
M  V30 15 H 0.187 -0.884 -1.2554 0
M  V30 16 H 1.8512 1.8284 1.6613 0
M  V30 17 H 0.2717 1.1373 2.0177 0
M  V30 18 H 0.4392 2.3327 0.7182 0
M  V30 19 H -1.5617 0.1706 1.0506 0
M  V30 20 H -0.7389 -2.5843 0.4937 0
M  V30 21 H 0.016 -1.6546 1.6142 0
M  V30 22 H -3.9247 -0.2312 -1.3712 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 6 7
M  V30 7 1 6 8
M  V30 8 2 8 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 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 10 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
15227560

>  <DATABASE_ID>
DB02542

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

$$$$
DB01850
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 O 4.1411 -2.4987 5.0806 0
M  V30 2 C 4.3772 -1.303 5.0096 0
M  V30 3 O 5.0196 -0.6745 6.0153 0
M  V30 4 C 4.0755 -0.3887 3.8461 0 CFG=2
M  V30 5 C 2.5598 -0.4129 3.5568 0 CFG=1
M  V30 6 C 4.9288 -0.8596 2.6651 0
M  V30 7 N 1.8047 0.19 4.6613 0
M  V30 8 C 2.1988 0.3424 2.3008 0
M  V30 9 C 1.5931 -0.2232 1.2425 0
M  V30 10 C 1.2272 0.4391 -0.0096 0
M  V30 11 C 0.6288 -0.2983 -0.9691 0
M  V30 12 C 1.5376 1.9087 -0.1414 0
M  V30 13 C 0.1641 0.1377 -2.3468 0 CFG=2
M  V30 14 C -1.3799 0.0272 -2.4998 0 CFG=2
M  V30 15 C 0.8918 -0.7211 -3.3919 0
M  V30 16 O -1.7154 0.3791 -3.8564 0
M  V30 17 C -2.1085 1.0096 -1.5555 0
M  V30 18 C -2.4841 -0.6236 -4.5097 0
M  V30 19 C -3.591 0.7287 -1.4412 0
M  V30 20 C -4.5114 1.4312 -2.2301 0
M  V30 21 C -4.0611 -0.2513 -0.5562 0
M  V30 22 C -5.877 1.1609 -2.1333 0
M  V30 23 C -5.4273 -0.5196 -0.4604 0
M  V30 24 C -6.3346 0.1864 -1.2484 0
M  V30 25 H 5.1299 -1.3738 6.6927 0
M  V30 26 H 4.3892 0.6313 4.1065 0
M  V30 27 H 2.2289 -1.4559 3.4716 0
M  V30 28 H 4.6074 -1.8448 2.3091 0
M  V30 29 H 5.9822 -0.9433 2.9553 0
M  V30 30 H 4.8737 -0.1576 1.8273 0
M  V30 31 H 0.8092 0.1512 4.4425 0
M  V30 32 H 2.042 1.1762 4.7542 0
M  V30 33 H 2.4749 1.3933 2.2824 0
M  V30 34 H 1.347 -1.2836 1.3096 0
M  V30 35 H 0.4415 -1.3548 -0.7689 0
M  V30 36 H 1.1985 2.3472 -1.0814 0
M  V30 37 H 2.6183 2.0787 -0.0826 0
M  V30 38 H 1.0477 2.4773 0.657 0
M  V30 39 H 0.4497 1.172 -2.5607 0
M  V30 40 H -1.6866 -1.0055 -2.2812 0
M  V30 41 H 1.9779 -0.67 -3.2539 0
M  V30 42 H 0.5922 -1.773 -3.3247 0
M  V30 43 H 0.6781 -0.3739 -4.4081 0
M  V30 44 H -1.6928 0.9714 -0.5423 0
M  V30 45 H -1.9661 2.0401 -1.9065 0
M  V30 46 H -3.4188 -0.8141 -3.9759 0
M  V30 47 H -2.7232 -0.27 -5.516 0
M  V30 48 H -1.9062 -1.5487 -4.5946 0
M  V30 49 H -4.165 2.1872 -2.9317 0
M  V30 50 H -3.3651 -0.8088 0.0662 0
M  V30 51 H -6.5831 1.7106 -2.7499 0
M  V30 52 H -5.7844 -1.2786 0.2304 0
M  V30 53 H -7.3984 -0.0223 -1.1727 0
M  V30 END ATOM
M  V30 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 2 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 13 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 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 23 24
M  V30 25 1 3 25
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 6 30
M  V30 31 1 7 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 11 35
M  V30 36 1 12 36
M  V30 37 1 12 37
M  V30 38 1 12 38
M  V30 39 1 13 39
M  V30 40 1 14 40
M  V30 41 1 15 41
M  V30 42 1 15 42
M  V30 43 1 15 43
M  V30 44 1 17 44
M  V30 45 1 17 45
M  V30 46 1 18 46
M  V30 47 1 18 47
M  V30 48 1 18 48
M  V30 49 1 20 49
M  V30 50 1 21 50
M  V30 51 1 22 51
M  V30 52 1 23 52
M  V30 53 1 24 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 5 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288801

>  <DATABASE_ID>
DB01850

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

$$$$
DB02488
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 0.1569 1.6487 2.356 0
M  V30 2 C 0.14 1.1375 1.2612 0
M  V30 3 N 0.4469 1.6446 0.0437 0
M  V30 4 C -0.1966 -0.2955 0.9688 0
M  V30 5 C 0.2373 0.6572 -0.9906 0 CFG=1
M  V30 6 C 0.6827 3.0516 -0.2234 0
M  V30 7 N -0.1018 -0.6114 -0.2866 0
M  V30 8 C -0.5851 -1.2289 2.0699 0
M  V30 9 O -0.8257 1.1587 -1.768 0
M  V30 10 C 1.5594 0.4113 -1.8417 0 CFG=1
M  V30 11 C 2.0991 3.4339 0.1433 0
M  V30 12 C -2.0251 -0.9876 2.5442 0
M  V30 13 N 2.6985 -0.1092 -1.0358 0
M  V30 14 C 1.3376 -0.4621 -3.1123 0 CFG=2
M  V30 15 O 2.6502 4.4515 -0.2696 0
M  V30 16 C -2.289 -1.7701 3.8316 0
M  V30 17 C -3.0452 -1.3864 1.475 0
M  V30 18 O 0.2925 0.1086 -3.9119 0
M  V30 19 C 0.9924 -1.9268 -2.8655 0
M  V30 20 H 0.0127 3.6348 0.4166 0
M  V30 21 H 0.4979 3.2862 -1.2747 0
M  V30 22 H 0.1205 -1.0814 2.896 0
M  V30 23 H -0.4613 -2.2603 1.7192 0
M  V30 24 H -0.7514 0.7139 -2.6374 0
M  V30 25 H 1.8652 1.3955 -2.2222 0
M  V30 26 H 2.589 2.8138 0.913 0
M  V30 27 H -2.165 0.0785 2.7618 0
M  V30 28 H 2.8763 0.5307 -0.2634 0
M  V30 29 H 2.3856 -0.9765 -0.591 0
M  V30 30 H 2.2551 -0.42 -3.7131 0
M  V30 31 H -1.5955 -1.4636 4.622 0
M  V30 32 H -2.1695 -2.8474 3.6739 0
M  V30 33 H -3.3068 -1.5913 4.1943 0
M  V30 34 H -2.9267 -0.7833 0.5692 0
M  V30 35 H -2.9396 -2.4408 1.198 0
M  V30 36 H -4.0671 -1.2338 1.8388 0
M  V30 37 H 0.3197 -0.3449 -4.7761 0
M  V30 38 H -0.0052 -2.039 -2.4309 0
M  V30 39 H 1.7252 -2.4242 -2.225 0
M  V30 40 H 0.9617 -2.4653 -3.8198 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 5 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 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 14 18
M  V30 18 1 14 19
M  V30 19 1 5 7
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 8 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 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 17 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 18 37
M  V30 38 1 19 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753917

>  <DATABASE_ID>
DB02488

>  <SMILES>
[H][C@](C)(O)[C@]([H])(N)[C@@]1(O)N=C(CC(C)C)C(=O)N1CC=O

$$$$
DB01746
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 -0.6121 -1.9904 2.8334 0
M  V30 2 C 0.1369 -1.8698 1.8753 0
M  V30 3 O 0.6809 -2.9596 1.295 0
M  V30 4 C 0.5226 -0.5635 1.1692 0 CFG=2
M  V30 5 N 0.5406 0.5355 2.1542 0
M  V30 6 C -0.4753 -0.3185 0.0252 0
M  V30 7 C -0.2069 0.9202 -0.8537 0
M  V30 8 C -1.2917 1.0326 -1.9295 0
M  V30 9 C 1.1714 0.8806 -1.514 0
M  V30 10 H 0.3586 -3.7003 1.8503 0
M  V30 11 H 1.5417 -0.6843 0.7878 0
M  V30 12 H -0.3485 0.5358 2.659 0
M  V30 13 H 0.6129 1.4339 1.6843 0
M  V30 14 H -0.4965 -1.2096 -0.6176 0
M  V30 15 H -1.4877 -0.2391 0.4464 0
M  V30 16 H -0.2676 1.8244 -0.2367 0
M  V30 17 H -2.2857 1.0991 -1.4744 0
M  V30 18 H -1.2812 0.1649 -2.5979 0
M  V30 19 H -1.1441 1.931 -2.5385 0
M  V30 20 H 1.9712 0.9384 -0.7696 0
M  V30 21 H 1.3079 -0.0388 -2.0931 0
M  V30 22 H 1.3011 1.7299 -2.1936 0
M  V30 END ATOM
M  V30 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 7 9
M  V30 9 1 3 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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439524

>  <DATABASE_ID>
DB01746

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

$$$$
DB01836
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 Cl -0.5711 -3.3486 -8.2641 0
M  V30 2 C -0.6463 -3.7334 -6.5885 0
M  V30 3 C -1.6748 -3.2116 -5.8048 0
M  V30 4 C 0.3186 -4.5639 -6.0276 0
M  V30 5 C -1.7485 -3.5163 -4.4367 0
M  V30 6 C 0.258 -4.8768 -4.6682 0
M  V30 7 C -0.7665 -4.3591 -3.8599 0
M  V30 8 C -2.7825 -3.0091 -3.6324 0
M  V30 9 C -0.8375 -4.6642 -2.4928 0
M  V30 10 C -2.8448 -3.3171 -2.2727 0
M  V30 11 C -1.8579 -4.1234 -1.7036 0
M  V30 12 S -1.9455 -4.5357 0.0273 0
M  V30 13 O -3.323 -4.3737 0.4417 0
M  V30 14 O -1.2466 -5.7891 0.2122 0
M  V30 15 N -1.0351 -3.3133 0.765 0
M  V30 16 C -1.65 -1.9629 0.8483 0
M  V30 17 C 0.4444 -3.3328 0.5835 0
M  V30 18 C -0.6978 -0.9582 1.5127 0
M  V30 19 C 0.974 -2.0157 0.0036 0
M  V30 20 N 0.5881 -0.8521 0.8113 0
M  V30 21 C 1.4742 0.2114 0.9045 0
M  V30 22 O 2.5386 0.2133 0.2841 0
M  V30 23 C 1.0785 1.3992 1.7779 0
M  V30 24 C 0.2775 2.4068 0.9482 0
M  V30 25 C 2.3207 2.0974 2.3436 0
M  V30 26 C -0.1147 3.6189 1.7878 0
M  V30 27 C 1.9326 3.3064 3.1892 0
M  V30 28 N 1.0665 4.2098 2.4261 0
M  V30 29 C 0.9901 5.5553 2.7889 0
M  V30 30 C 0.6238 6.5276 1.8519 0
M  V30 31 C 1.2873 6.0097 4.0772 0
M  V30 32 C 0.5571 7.8615 2.2308 0
M  V30 33 C 1.1891 7.3644 4.3686 0
M  V30 34 N 0.8252 8.3035 3.4744 0
M  V30 35 H -2.4212 -2.5678 -6.2644 0
M  V30 36 H 1.118 -4.9722 -6.6402 0
M  V30 37 H 1.0189 -5.5307 -4.2466 0
M  V30 38 H -3.5554 -2.3755 -4.0643 0
M  V30 39 H -0.1016 -5.3302 -2.0456 0
M  V30 40 H -3.6651 -2.9306 -1.6715 0
M  V30 41 H -2.5695 -2.019 1.4401 0
M  V30 42 H -1.9004 -1.6044 -0.1552 0
M  V30 43 H 0.7621 -4.1599 -0.0567 0
M  V30 44 H 0.8889 -3.5078 1.5708 0
M  V30 45 H -0.472 -1.2724 2.5388 0
M  V30 46 H -1.1816 0.0197 1.5642 0
M  V30 47 H 0.5633 -1.8518 -0.9999 0
M  V30 48 H 2.0632 -2.0724 -0.0931 0
M  V30 49 H 0.4813 1.0472 2.6265 0
M  V30 50 H -0.6237 1.9453 0.5303 0
M  V30 51 H 0.8766 2.737 0.0889 0
M  V30 52 H 2.9054 1.395 2.9498 0
M  V30 53 H 2.9763 2.4271 1.5266 0
M  V30 54 H -0.6361 4.3244 1.132 0
M  V30 55 H -0.8303 3.3195 2.5643 0
M  V30 56 H 2.8589 3.8117 3.4894 0
M  V30 57 H 1.4171 2.9772 4.1001 0
M  V30 58 H 0.4227 6.2639 0.82 0
M  V30 59 H 1.5744 5.3298 4.8699 0
M  V30 60 H 0.2835 8.6302 1.5142 0
M  V30 61 H 1.4071 7.7355 5.3659 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 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 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 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 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 28 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 6 7
M  V30 35 2 10 11
M  V30 36 1 19 20
M  V30 37 1 27 28
M  V30 38 1 33 34
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 9 39
M  V30 44 1 10 40
M  V30 45 1 16 41
M  V30 46 1 16 42
M  V30 47 1 17 43
M  V30 48 1 17 44
M  V30 49 1 18 45
M  V30 50 1 18 46
M  V30 51 1 19 47
M  V30 52 1 19 48
M  V30 53 1 23 49
M  V30 54 1 24 50
M  V30 55 1 24 51
M  V30 56 1 25 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 30 58
M  V30 63 1 31 59
M  V30 64 1 32 60
M  V30 65 1 33 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446399

>  <DATABASE_ID>
DB01836

>  <SMILES>
ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1

$$$$
DB02083
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 1.3701 1.1417 -1.751 0
M  V30 2 C 1.3963 0.0213 -1.2695 0
M  V30 3 O 2.4504 -0.7875 -1.5291 0
M  V30 4 C 0.3689 -0.6712 -0.3781 0
M  V30 5 N -0.7315 0.2264 0.0429 0
M  V30 6 C -0.2637 1.2341 0.9985 0
M  V30 7 C -1.8151 -0.5565 0.6386 0
M  V30 8 H 3.013 -0.2373 -2.1143 0
M  V30 9 H 0.8823 -1.093 0.4943 0
M  V30 10 H -0.0408 -1.4925 -0.9789 0
M  V30 11 H 0.5061 1.8779 0.5625 0
M  V30 12 H 0.1444 0.7801 1.909 0
M  V30 13 H -1.0878 1.8967 1.2874 0
M  V30 14 H -1.4875 -1.1071 1.528 0
M  V30 15 H -2.2139 -1.2758 -0.0853 0
M  V30 16 H -2.65 0.0938 0.923 0
M  V30 END ATOM
M  V30 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 3 8
M  V30 8 1 4 9
M  V30 9 1 4 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 1 7 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
673

>  <DATABASE_ID>
DB02083

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

$$$$
DB01750
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2286 -1.91 1.3526 0
M  V30 2 C -2.333 -1.8035 0.1426 0
M  V30 3 O -2.7786 -2.8498 -0.5866 0
M  V30 4 C -2.0767 -0.5872 -0.7118 0
M  V30 5 C -1.0635 0.3693 -0.1162 0
M  V30 6 C 0.3388 0.1273 -0.1773 0
M  V30 7 C -1.5468 1.5205 0.5316 0
M  V30 8 C 1.2185 1.0728 0.4099 0
M  V30 9 C 0.9179 -1.0076 -0.7923 0
M  V30 10 C -0.6706 2.4361 1.1029 0
M  V30 11 C 0.7014 2.214 1.0397 0
M  V30 12 C 2.6073 0.8666 0.364 0
M  V30 13 C 2.3016 -1.1986 -0.829 0
M  V30 14 C 3.1462 -0.261 -0.2515 0
M  V30 15 H -2.9238 -3.5505 0.0841 0
M  V30 16 H -3.0389 -0.0816 -0.8592 0
M  V30 17 H -1.74 -0.8964 -1.7079 0
M  V30 18 H -2.6167 1.7077 0.5995 0
M  V30 19 H 0.2978 -1.7704 -1.2554 0
M  V30 20 H -1.0559 3.3212 1.6021 0
M  V30 21 H 1.3695 2.9419 1.4951 0
M  V30 22 H 3.285 1.589 0.814 0
M  V30 23 H 2.7149 -2.0821 -1.3083 0
M  V30 24 H 4.2228 -0.4058 -0.2762 0
M  V30 END ATOM
M  V30 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 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 12 14
M  V30 14 2 10 11
M  V30 15 2 13 14
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 7 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 24 1 13 23
M  V30 25 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6862

>  <DATABASE_ID>
DB01750

>  <SMILES>
OC(=O)CC1=C2C=CC=CC2=CC=C1

$$$$
DB02352
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 -0.3934 -0.236 -0.3934 0
M  V30 2 C -1.5418 -0.9849 -0.4066 0
M  V30 3 C 0.5204 -0.4671 0.6759 0
M  V30 4 C -2.5356 -0.5923 -1.3184 0
M  V30 5 C -1.7838 -2.1083 0.3828 0
M  V30 6 C 1.6037 0.5838 0.6224 0
M  V30 7 N -3.714 -1.2345 -1.4453 0
M  V30 8 N -2.3783 0.5392 -2.0977 0
M  V30 9 C -2.9937 -2.7854 0.2547 0
M  V30 10 C 1.2698 1.9466 0.6379 0
M  V30 11 C 2.9569 0.219 0.5878 0
M  V30 12 C -3.9168 -2.3142 -0.662 0
M  V30 13 C 2.267 2.9224 0.6103 0
M  V30 14 C 3.9532 1.197 0.5605 0
M  V30 15 C 3.6082 2.5473 0.5716 0
M  V30 16 H 0.9635 -1.4642 0.5678 0
M  V30 17 H 0.0179 -0.3921 1.6486 0
M  V30 18 H -1.0574 -2.4823 1.0947 0
M  V30 19 H -3.1377 0.7164 -2.7379 0
M  V30 20 H -1.4334 0.7958 -2.3442 0
M  V30 21 H -3.2113 -3.6614 0.8555 0
M  V30 22 H 0.2251 2.2514 0.6646 0
M  V30 23 H 3.2466 -0.829 0.578 0
M  V30 24 H -4.8755 -2.807 -0.7957 0
M  V30 25 H 1.9959 3.9749 0.6173 0
M  V30 26 H 4.9996 0.9052 0.5294 0
M  V30 27 H 4.3845 3.3074 0.5488 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 9 12
M  V30 16 1 14 15
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
90334

>  <DATABASE_ID>
DB02352

>  <SMILES>
NC1=NC=CC=C1OCC1=CC=CC=C1

$$$$
DB02160
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.1587 -1.7468 -0.5555 0
M  V30 2 C 1.1193 -0.8636 0.6286 0
M  V30 3 C -1.4251 -1.8505 0.3491 0
M  V30 4 O 0.7682 -0.7618 1.7976 0
M  V30 5 C 2.3714 -0.2211 0.0819 0
M  V30 6 C -2.1544 -0.5047 0.4973 0 CFG=2
M  V30 7 C 2.1003 1.2289 -0.3037 0
M  V30 8 N -3.3209 -0.6219 1.409 0
M  V30 9 C -2.6553 -0.0427 -0.8717 0
M  V30 10 C 3.3571 1.9139 -0.8138 0
M  V30 11 O -3.6034 -0.5064 -1.4889 0
M  V30 12 O -1.9235 0.9614 -1.3965 0
M  V30 13 H -2.0551 -2.5607 -0.1995 0
M  V30 14 H -1.2324 -2.2989 1.3304 0
M  V30 15 H 2.7545 -0.7911 -0.7719 0
M  V30 16 H 3.1397 -0.2748 0.8625 0
M  V30 17 H -1.5028 0.2678 0.918 0
M  V30 18 H 1.3244 1.2743 -1.0772 0
M  V30 19 H 1.712 1.78 0.5613 0
M  V30 20 H -3.0241 -1.0444 2.2878 0
M  V30 21 H -4.0063 -1.2543 0.9906 0
M  V30 22 H 3.14 2.9521 -1.0841 0
M  V30 23 H 4.1395 1.9188 -0.0481 0
M  V30 24 H 3.7475 1.4062 -1.7015 0
M  V30 25 H -2.3765 1.161 -2.2425 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 6 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 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 7 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 12 25
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
>  <Molecule Name>
17753929

>  <DATABASE_ID>
DB02160

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

$$$$
DB02486
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 -1.5606 -0.082 -0.6569 0
M  V30 2 S 0.0809 -1.3038 -0.4368 0
M  V30 3 C -0.8679 1.5341 -1.1843 0
M  V30 4 C 0.7531 -0.816 1.1938 0
M  V30 5 C 0.0181 1.4722 -2.4253 0
M  V30 6 C -0.1263 -1.2528 2.3622 0
M  V30 7 O 1.3792 1.2659 -2.058 0
M  V30 8 O -0.0487 -2.6625 2.5536 0
M  V30 9 H -1.7373 2.1631 -1.4018 0
M  V30 10 H -0.3378 1.978 -0.3356 0
M  V30 11 H 1.739 -1.2844 1.2801 0
M  V30 12 H 0.8966 0.2689 1.2033 0
M  V30 13 H -0.298 0.6923 -3.1261 0
M  V30 14 H -0.0214 2.4337 -2.9476 0
M  V30 15 H 0.2364 -0.7826 3.2821 0
M  V30 16 H -1.1735 -0.9651 2.2286 0
M  V30 17 H 1.85 0.9789 -2.8594 0
M  V30 18 H -0.7328 -2.9012 3.2021 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 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 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 END CTAB
M  END
>  <Molecule Name>
15906

>  <DATABASE_ID>
DB02486

>  <SMILES>
OCCSSCCO

$$$$
DB01739
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 -0.2297 3.1431 0.9957 0
M  V30 2 C 0.4386 2.1201 0.9659 0
M  V30 3 O 1.7798 2.1873 0.8575 0
M  V30 4 C -0.0929 0.6828 1.0795 0 CFG=1
M  V30 5 N -1.5527 0.7028 1.3404 0
M  V30 6 C 0.2737 -0.1689 -0.1631 0 CFG=1
M  V30 7 C -0.0519 -1.6585 0.0864 0
M  V30 8 C -0.3935 0.3445 -1.4474 0
M  V30 9 C 0.4814 -2.5886 -0.995 0
M  V30 10 H 1.9677 3.1485 0.8124 0
M  V30 11 H 0.3819 0.2525 1.9702 0
M  V30 12 H -2.0047 1.2279 0.5884 0
M  V30 13 H -1.7169 1.2778 2.17 0
M  V30 14 H 1.3589 -0.0892 -0.3135 0
M  V30 15 H -1.1352 -1.8045 0.1743 0
M  V30 16 H 0.3881 -1.9657 1.0433 0
M  V30 17 H -1.4737 0.1655 -1.4417 0
M  V30 18 H -0.2262 1.4179 -1.5822 0
M  V30 19 H 0.0213 -0.1534 -2.3294 0
M  V30 20 H 0.3138 -3.6317 -0.7074 0
M  V30 21 H 1.5567 -2.4467 -1.1409 0
M  V30 22 H -0.0244 -2.4259 -1.9511 0
M  V30 END ATOM
M  V30 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 7 9
M  V30 9 1 3 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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
99288

>  <DATABASE_ID>
DB01739

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

$$$$
DB02203
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 -0.1529 0.4589 -1.5306 0
M  V30 2 C 0.041 -0.1277 -0.2343 0
M  V30 3 C 0.8878 -1.3392 -0.3266 0
M  V30 4 C 0.711 0.9181 0.6565 0
M  V30 5 C -1.3392 -0.49 0.3099 0
M  V30 6 N 1.5742 -2.2725 -0.4061 0
M  V30 7 H 0.7231 0.5553 -1.945 0
M  V30 8 H 0.8669 0.546 1.6752 0
M  V30 9 H 0.1082 1.8321 0.7082 0
M  V30 10 H 1.6865 1.2122 0.2507 0
M  V30 11 H -1.986 0.3936 0.358 0
M  V30 12 H -1.8435 -1.2081 -0.348 0
M  V30 13 H -1.28 -0.9318 1.3108 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 1 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6406

>  <DATABASE_ID>
DB02203

>  <SMILES>
CC(C)(O)C#N

$$$$
DB02072
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 2.4294 2.094 -3.1003 0
M  V30 2 C 0.7522 1.3829 -3.041 0
M  V30 3 C 3.3001 0.7661 -2.2083 0
M  V30 4 C 0.4254 0.8006 -1.6989 0
M  V30 5 C 2.7859 0.6092 -0.7761 0
M  V30 6 S -1.1967 0.476 -1.3027 0
M  V30 7 C 1.2894 0.4364 -0.6785 0
M  V30 8 C -0.7946 -0.1049 0.2367 0
M  V30 9 C 0.5727 -0.0725 0.4812 0
M  V30 10 N -1.7789 -0.543 1.106 0
M  V30 11 C 1.1986 -0.4877 1.7353 0
M  V30 12 C -3.142 -0.6096 0.8882 0
M  V30 13 O 2.3943 -0.4493 1.9863 0
M  V30 14 O 0.3436 -0.948 2.6825 0
M  V30 15 O -3.7847 -0.3151 -0.1058 0
M  V30 16 C -3.8676 -1.1535 2.1484 0
M  V30 17 O -3.2744 -1.4698 3.1653 0
M  V30 18 O -5.1938 -1.2473 2.0288 0
M  V30 19 H 0.6822 0.606 -3.8099 0
M  V30 20 H 0.0479 2.1794 -3.3034 0
M  V30 21 H 3.1786 -0.1664 -2.7706 0
M  V30 22 H 4.369 1.0013 -2.1933 0
M  V30 23 H 3.0775 1.4815 -0.1774 0
M  V30 24 H 3.2862 -0.2638 -0.3424 0
M  V30 25 H -1.4538 -0.8522 2.0246 0
M  V30 26 H 0.9465 -1.1636 3.4268 0
M  V30 27 H -5.5129 -1.5971 2.884 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 2 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 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 2 16 17
M  V30 17 1 16 18
M  V30 18 1 5 7
M  V30 19 2 8 9
M  V30 20 1 2 19
M  V30 21 1 2 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 10 25
M  V30 27 1 14 26
M  V30 28 1 18 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1521

>  <DATABASE_ID>
DB02072

>  <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CSCC2)S1

$$$$
DB02039
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 -1.6001 0.6398 0.4798 0
M  V30 2 C -0.4357 1.431 1.538 0
M  V30 3 C -0.6814 -0.8962 0.1041 0
M  V30 4 O 0.5702 0.8635 1.9418 0
M  V30 5 C -0.7945 2.8429 1.9008 0
M  V30 6 C 0.4906 -0.6805 -0.8656 0 CFG=2
M  V30 7 N 0.0701 -0.075 -2.1564 0
M  V30 8 C 1.1255 -2.0454 -1.1295 0
M  V30 9 O 0.8212 -2.8242 -2.0214 0
M  V30 10 O 2.0698 -2.3765 -0.2279 0
M  V30 11 H -0.342 -1.3606 1.0371 0
M  V30 12 H -1.4029 -1.5951 -0.3366 0
M  V30 13 H -0.8634 3.4595 1.0005 0
M  V30 14 H -1.7411 2.864 2.4478 0
M  V30 15 H -0.0138 3.2595 2.5444 0
M  V30 16 H 1.2562 -0.0268 -0.4348 0
M  V30 17 H -0.6305 0.6423 -1.9685 0
M  V30 18 H -0.4035 -0.7942 -2.7095 0
M  V30 19 H 2.3979 -3.249 -0.5303 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 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 3 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 10 19
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
>  <Molecule Name>
10130120

>  <DATABASE_ID>
DB02039

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

$$$$
DB02418
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 -1.5898 0.3783 -0.8324 0
M  V30 2 C -0.3078 -0.2202 -0.6437 0 CFG=2
M  V30 3 C 0.32 0.2308 0.6925 0 CFG=2
M  V30 4 C 0.5534 0.1686 -1.8406 0
M  V30 5 O 1.6019 -0.3677 0.8812 0
M  V30 6 C -0.5412 -0.1579 1.8895 0
M  V30 7 H -2.2194 -0.0939 -0.2606 0
M  V30 8 H -0.4305 -1.3099 -0.6557 0
M  V30 9 H 0.4426 1.3206 0.7046 0
M  V30 10 H 1.5284 -0.3261 -1.8173 0
M  V30 11 H 0.052 -0.105 -2.7755 0
M  V30 12 H 0.7091 1.2525 -1.8739 0
M  V30 13 H 2.2315 0.1045 0.3095 0
M  V30 14 H -1.5164 0.3369 1.8663 0
M  V30 15 H -0.04 0.1158 2.8245 0
M  V30 16 H -0.6971 -1.2418 1.9229 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 1 7
M  V30 7 1 2 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 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 6 16
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
>  <Molecule Name>
220010

>  <DATABASE_ID>
DB02418

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

$$$$
DB02079
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 -1.5248 0.1523 1.601 0
M  V30 2 C -0.3387 0.2977 1.354 0
M  V30 3 O 0.5052 0.7025 2.3301 0
M  V30 4 C 0.373 0.079 0.0362 0
M  V30 5 O -0.5613 -0.3456 -0.955 0
M  V30 6 N 0.1522 -0.5487 -2.2141 0
M  V30 7 H -0.0758 0.8047 3.1138 0
M  V30 8 H 1.1341 -0.6957 0.1778 0
M  V30 9 H 0.8294 1.0257 -0.2724 0
M  V30 10 H -0.119 -1.5083 -2.4394 0
M  V30 11 H -0.3935 0.0423 -2.8451 0
M  V30 END ATOM
M  V30 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 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
286

>  <DATABASE_ID>
DB02079

>  <SMILES>
NOCC(O)=O

$$$$
DB01858
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 F 1.0325 -7.6444 -3.1001 0
M  V30 2 C 1.7572 -6.679 -2.5195 0
M  V30 3 C 2.2242 -6.8592 -1.224 0
M  V30 4 C 2.0336 -5.5136 -3.2221 0
M  V30 5 C 2.9796 -5.8544 -0.6172 0
M  V30 6 C 2.7897 -4.5082 -2.6176 0
M  V30 7 C 3.2661 -4.6657 -1.3056 0
M  V30 8 C 4.0764 -3.5694 -0.6513 0
M  V30 9 C 3.222 -2.6472 0.2439 0
M  V30 10 C 2.7981 -3.2638 1.6152 0
M  V30 11 C 4.1392 -1.678 1.0589 0
M  V30 12 C 2.1047 -1.9411 -0.5493 0
M  V30 13 C 3.321 -2.0014 2.3203 0
M  V30 14 O 1.4385 -0.968 0.2708 0
M  V30 15 C 0.4921 -0.2479 -0.374 0
M  V30 16 O 0.1922 -0.3569 -1.5521 0
M  V30 17 N -0.0756 0.6222 0.4999 0
M  V30 18 C -1.1515 1.5383 0.1295 0 CFG=2
M  V30 19 C -1.0679 2.7059 1.1029 0
M  V30 20 C -2.5056 0.8235 0.2312 0
M  V30 21 O -0.7601 2.6021 2.29 0
M  V30 22 C -1.4183 4.0892 0.5567 0
M  V30 23 C -3.6664 1.6393 -0.3434 0
M  V30 24 O -1.7131 4.242 -0.6193 0
M  V30 25 N -1.36 5.0704 1.5271 0
M  V30 26 C -4.9702 0.8403 -0.321 0
M  V30 27 C -1.6464 6.3908 1.2585 0
M  V30 28 C -6.1279 1.6488 -0.8845 0
M  V30 29 N -1.9993 6.8773 0.0243 0
M  V30 30 C -1.6496 7.4755 2.1025 0
M  V30 31 N -2.2309 8.2029 0.0185 0
M  V30 32 C -2.0162 8.5633 1.2857 0
M  V30 33 H 1.9997 -7.7801 -0.6958 0
M  V30 34 H 1.6597 -5.3943 -4.2338 0
M  V30 35 H 3.3477 -6.0107 0.3938 0
M  V30 36 H 3.0011 -3.5991 -3.1772 0
M  V30 37 H 4.8858 -4.0343 -0.0725 0
M  V30 38 H 4.5764 -2.9741 -1.4267 0
M  V30 39 H 3.354 -4.1614 1.9088 0
M  V30 40 H 1.7301 -3.4613 1.7451 0
M  V30 41 H 4.1298 -0.6275 0.753 0
M  V30 42 H 5.1858 -1.9959 1.142 0
M  V30 43 H 1.3575 -2.6694 -0.8835 0
M  V30 44 H 2.5367 -1.4347 -1.4214 0
M  V30 45 H 2.5452 -1.2649 2.5544 0
M  V30 46 H 3.909 -2.1811 3.2248 0
M  V30 47 H 0.2592 0.5945 1.4567 0
M  V30 48 H -0.9574 1.8766 -0.8933 0
M  V30 49 H -2.4502 -0.1328 -0.3044 0
M  V30 50 H -2.7205 0.5769 1.2794 0
M  V30 51 H -3.4353 1.9333 -1.3742 0
M  V30 52 H -3.8021 2.5579 0.2378 0
M  V30 53 H -1.0942 4.7921 2.4698 0
M  V30 54 H -4.8548 -0.0784 -0.9075 0
M  V30 55 H -5.2064 0.542 0.707 0
M  V30 56 H -7.0496 1.0591 -0.8597 0
M  V30 57 H -6.2916 2.5597 -0.3 0
M  V30 58 H -5.9365 1.9365 -1.9232 0
M  V30 59 H -2.0962 6.3488 -0.8389 0
M  V30 60 H -1.422 7.4918 3.1581 0
M  V30 61 H -2.1358 9.6032 1.5622 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 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 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 1 20 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 26 28
M  V30 28 1 27 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 6 7
M  V30 33 1 11 13
M  V30 34 2 31 32
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 8 37
M  V30 40 1 8 38
M  V30 41 1 10 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 11 42
M  V30 45 1 12 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 13 46
M  V30 49 1 17 47
M  V30 50 1 18 48
M  V30 51 1 20 49
M  V30 52 1 20 50
M  V30 53 1 23 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 28 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 32 61
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
>  <Molecule Name>
5288259

>  <DATABASE_ID>
DB01858

>  <SMILES>
[H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1

$$$$
DB02214
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 -3.8179 -1.6689 1.5099 0
M  V30 2 C -3.3307 -0.5556 1.6658 0
M  V30 3 N -2.2 -0.1723 1.002 0
M  V30 4 N -3.8774 0.3666 2.5032 0
M  V30 5 C -1.601 1.0543 1.1228 0
M  V30 6 C -3.3742 1.6145 2.7176 0
M  V30 7 N -0.4482 1.3698 0.4042 0
M  V30 8 C -2.1376 1.9595 1.9614 0
M  V30 9 O -3.8927 2.4213 3.4834 0
M  V30 10 C 0.2227 2.596 0.5979 0
M  V30 11 C 0.1679 0.444 -0.5626 0
M  V30 12 N -1.5963 3.2005 2.1524 0
M  V30 13 O 1.3088 2.8514 0.0863 0
M  V30 14 C -0.4519 3.627 1.533 0
M  V30 15 C 1.3407 -0.3377 0.0588 0 CFG=2
M  V30 16 O 0.0163 4.7418 1.7039 0
M  V30 17 O 2.5738 0.4055 0.0121 0
M  V30 18 C 1.6071 -1.7072 -0.6035 0 CFG=2
M  V30 19 O 2.6595 -2.3364 0.1496 0
M  V30 20 C 2.0327 -1.6337 -2.0862 0 CFG=2
M  V30 21 O 1.0284 -0.9725 -2.8724 0
M  V30 22 C 2.2404 -3.0321 -2.6889 0
M  V30 23 O 0.9883 -3.7096 -2.811 0
M  V30 24 H -1.8264 -0.8929 0.401 0
M  V30 25 H -4.7137 0.1023 3.0024 0
M  V30 26 H -0.5983 -0.2222 -0.9667 0
M  V30 27 H 0.5325 1.0495 -1.4018 0
M  V30 28 H -2.058 3.8451 2.7891 0
M  V30 29 H 1.143 -0.5128 1.1239 0
M  V30 30 H 2.3628 1.3632 0.081 0
M  V30 31 H 0.7075 -2.325 -0.5008 0
M  V30 32 H 3.309 -1.6257 0.3333 0
M  V30 33 H 2.9706 -1.0724 -2.1722 0
M  V30 34 H 1.4368 -0.7781 -3.7375 0
M  V30 35 H 2.6501 -2.9443 -3.7006 0
M  V30 36 H 2.9217 -3.647 -2.0945 0
M  V30 37 H 0.3533 -3.0481 -3.1443 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 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 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 18 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 6 8
M  V30 24 1 12 14
M  V30 25 1 3 24
M  V30 26 1 4 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 15 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 34 1 20 33
M  V30 35 1 21 34
M  V30 36 1 22 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 15 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447426

>  <DATABASE_ID>
DB02214

>  <SMILES>
[H]N1C(=O)N([H])C2=C(N([H])C(=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

$$$$
DB01802
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 N -0.6207 1.0088 -1.7854 0
M  V30 2 C -0.0159 0.5747 -0.5043 0 CFG=1
M  V30 3 C -1.319 -0.0416 -2.523 0
M  V30 4 C -1.4954 2.169 -1.6101 0
M  V30 5 C -0.9951 0.0038 0.551 0
M  V30 6 C 1.1388 -0.4184 -0.7296 0
M  V30 7 C -0.301 -0.6001 1.7417 0
M  V30 8 C 1.9041 -0.6777 0.573 0
M  V30 9 C 1.0102 -0.8965 1.7693 0
M  V30 10 C 1.6745 -1.463 2.9908 0
M  V30 11 H 0.4493 1.4698 -0.0642 0
M  V30 12 H -2.21 -0.4055 -2.0012 0
M  V30 13 H -0.665 -0.8927 -2.7334 0
M  V30 14 H -1.6401 0.336 -3.501 0
M  V30 15 H -2.3964 1.9317 -1.0342 0
M  V30 16 H -0.9658 2.985 -1.106 0
M  V30 17 H -1.8096 2.5607 -2.5843 0
M  V30 18 H -1.6345 -0.774 0.1196 0
M  V30 19 H -1.6544 0.8043 0.9063 0
M  V30 20 H 0.7552 -1.3755 -1.1047 0
M  V30 21 H 1.8375 -0.035 -1.4833 0
M  V30 22 H -0.9223 -0.7891 2.6143 0
M  V30 23 H 2.5626 0.1741 0.7836 0
M  V30 24 H 2.5484 -1.5527 0.4252 0
M  V30 25 H 2.4814 -0.8023 3.3238 0
M  V30 26 H 0.9736 -1.5799 3.8241 0
M  V30 27 H 2.0986 -2.4478 2.7705 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 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 8 9
M  V30 11 1 2 11
M  V30 12 1 3 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 4 17
M  V30 18 1 5 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 8 23
M  V30 24 1 8 24
M  V30 25 1 10 25
M  V30 26 1 10 26
M  V30 27 1 10 27
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
>  <Molecule Name>
447259

>  <DATABASE_ID>
DB01802

>  <SMILES>
CN(C)[C@@H]1CCC(C)=CC1

$$$$
DB02109
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 -1.464 1.1556 0.8474 0
M  V30 2 C -0.2803 0.9744 1.0809 0
M  V30 3 O 0.3471 1.7471 1.9972 0
M  V30 4 C 0.6376 -0.09 0.5105 0
M  V30 5 N 0.1518 -0.5582 -0.7782 0
M  V30 6 O 0.4169 0.2898 -1.8665 0
M  V30 7 C -0.751 -1.5672 -0.9422 0
M  V30 8 O -1.1288 -2.3308 -0.0621 0
M  V30 9 H -0.3578 2.3592 2.2997 0
M  V30 10 H 0.6669 -0.9245 1.2174 0
M  V30 11 H 1.6411 0.3206 0.3645 0
M  V30 12 H 1.219 -0.1103 -2.2516 0
M  V30 13 H -1.0962 -1.6613 -1.985 0
M  V30 END ATOM
M  V30 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 2 7 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 7 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12717

>  <DATABASE_ID>
DB02109

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

$$$$
DB01839
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 -0.0751 1.729 -0.6762 0
M  V30 2 C 0.0037 0.6248 0.2252 0 CFG=1
M  V30 3 C -1.1564 -0.3451 -0.0338 0
M  V30 4 C 1.3688 -0.0356 0.0747 0
M  V30 5 O -1.1612 -1.4379 0.8744 0
M  V30 6 H 0.0676 1.3964 -1.5788 0
M  V30 7 H -0.0781 1.0209 1.2435 0
M  V30 8 H -1.1264 -0.733 -1.0585 0
M  V30 9 H -2.1092 0.1858 0.0682 0
M  V30 10 H 1.4904 -0.4584 -0.9286 0
M  V30 11 H 1.5161 -0.8316 0.8104 0
M  V30 12 H 2.166 0.7048 0.2028 0
M  V30 13 H -0.433 -2.0338 0.631 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
>  <Molecule Name>
1030

>  <DATABASE_ID>
DB01839

>  <SMILES>
CC(O)CO

$$$$
DB02369
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 P 1.8785 3.1869 -3.1869 0 CFG=2
M  V30 2 O 0.8603 3.6628 -4.2066 0
M  V30 3 O 2.5036 1.7377 -3.414 0
M  V30 4 O 1.0885 2.9978 -1.7664 0
M  V30 5 O 3.0007 4.167 -2.8388 0 CHG=-1
M  V30 6 P 2.1642 0.3056 -4.0668 0
M  V30 7 C -0.0182 2.114 -1.7371 0
M  V30 8 O 3.0704 -0.6659 -3.3003 0
M  V30 9 O 2.5387 0.3933 -5.5432 0 CHG=-1
M  V30 10 O 0.6911 0.0024 -3.8124 0 CHG=-1
M  V30 11 C 0.3368 0.8103 -0.9991 0
M  V30 12 N 0.2958 0.8624 0.5122 0
M  V30 13 C 0.7754 -0.4385 1.0362 0
M  V30 14 C 1.2061 1.9208 0.971 0
M  V30 15 C -0.1817 -1.6306 0.8261 0
M  V30 16 C -1.5214 -1.4353 1.4982 0
M  V30 17 C -2.0714 -2.131 2.5128 0
M  V30 18 C -1.4227 -3.2822 3.225 0
M  V30 19 C -3.4408 -1.7702 3.0215 0
M  V30 20 H -0.8421 2.6222 -1.2237 0
M  V30 21 H -0.3764 1.9084 -2.7488 0
M  V30 22 H -0.4032 0.0686 -1.3154 0
M  V30 23 H 1.3304 0.4722 -1.3105 0
M  V30 24 H 0.9286 -0.3452 2.1204 0
M  V30 25 H 1.7559 -0.691 0.6103 0
M  V30 26 H 1.2847 1.9079 2.0646 0
M  V30 27 H 2.2164 1.8173 0.5591 0
M  V30 28 H 0.8134 2.9118 0.7236 0
M  V30 29 H -0.3509 -1.8114 -0.2407 0
M  V30 30 H 0.3186 -2.5313 1.1928 0
M  V30 31 H -2.0821 -0.6083 1.0578 0
M  V30 32 H -0.4025 -3.485 2.8945 0
M  V30 33 H -1.376 -3.0793 4.3004 0
M  V30 34 H -2.0082 -4.1951 3.0736 0
M  V30 35 H -4.1191 -2.6237 2.9208 0
M  V30 36 H -3.882 -0.9298 2.4752 0
M  V30 37 H -3.3907 -1.4887 4.0785 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 12 13
M  V30 13 1 12 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 7 20
M  V30 20 1 7 21
M  V30 21 1 11 22
M  V30 22 1 11 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 28 1 15 29
M  V30 29 1 15 30
M  V30 30 1 16 31
M  V30 31 1 18 32
M  V30 32 1 18 33
M  V30 33 1 18 34
M  V30 34 1 19 35
M  V30 35 1 19 36
M  V30 36 1 19 37
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
>  <Molecule Name>
4469807

>  <DATABASE_ID>
DB02369

>  <SMILES>
CN(CCO[P@]([O-])(=O)OP([O-])([O-])=O)CCC=C(C)C

$$$$
DB02534
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1785 1.2444 -0.0777 0
M  V30 2 C -1.3892 0.3207 0.5475 0
M  V30 3 C -0.0071 0.2196 0.3377 0
M  V30 4 C -2.0478 -0.5399 1.4256 0
M  V30 5 C 0.6909 -0.7969 1.0149 0
M  V30 6 C 0.7616 1.1308 -0.5894 0
M  V30 7 C -1.338 -1.5324 2.0979 0
M  V30 8 C 0.0316 -1.664 1.8892 0
M  V30 9 C 0.7633 0.6355 -2.0086 0
M  V30 10 C 1.8724 0.3977 -2.7214 0
M  V30 11 H -1.6728 1.6798 -0.78 0
M  V30 12 H -3.1188 -0.4389 1.5794 0
M  V30 13 H 1.7616 -0.9184 0.8629 0
M  V30 14 H 1.788 1.2439 -0.2158 0
M  V30 15 H 0.338 2.1416 -0.5573 0
M  V30 16 H -1.8548 -2.2036 2.7781 0
M  V30 17 H 0.5883 -2.4413 2.4061 0
M  V30 18 H -0.2031 0.4551 -2.4753 0
M  V30 19 H 2.864 0.5533 -2.3079 0
M  V30 20 H 1.8079 0.0334 -3.7424 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 2 9 10
M  V30 10 1 7 8
M  V30 11 1 1 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 8 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
15624

>  <DATABASE_ID>
DB02534

>  <SMILES>
OC1=CC=CC=C1CC=C

$$$$
DB02273
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 O 2.8397 -2.302 1.4574 0
M  V30 2 C 2.317 -1.2884 0.5875 0
M  V30 3 C 0.836 -1.0791 0.9644 0
M  V30 4 C 2.4832 -1.8118 -0.8395 0
M  V30 5 C 3.1572 -0.0259 0.7904 0
M  V30 6 C 0.087 -0.0317 0.1343 0
M  V30 7 C -1.3745 0.0874 0.5887 0
M  V30 8 C -2.1528 1.1884 -0.1581 0 CFG=1
M  V30 9 C -2.2811 0.8841 -1.6316 0
M  V30 10 C -3.5485 1.3501 0.4498 0
M  V30 11 C -1.8149 1.6773 -2.6048 0
M  V30 12 H 2.7726 -1.9761 2.3713 0
M  V30 13 H 0.3131 -2.0424 0.8901 0
M  V30 14 H 0.7757 -0.8064 2.027 0
M  V30 15 H 3.5258 -2.0917 -1.0308 0
M  V30 16 H 2.1885 -1.0711 -1.5889 0
M  V30 17 H 1.8881 -2.7191 -0.993 0
M  V30 18 H 4.2233 -0.2451 0.6604 0
M  V30 19 H 3.0438 0.358 1.8106 0
M  V30 20 H 2.8849 0.768 0.0886 0
M  V30 21 H 0.1202 -0.3081 -0.924 0
M  V30 22 H 0.5725 0.9448 0.2362 0
M  V30 23 H -1.3919 0.3087 1.6639 0
M  V30 24 H -1.876 -0.8806 0.4596 0
M  V30 25 H -1.6201 2.1389 -0.0215 0
M  V30 26 H -2.7869 -0.0403 -1.9056 0
M  V30 27 H -4.1315 0.4253 0.3718 0
M  V30 28 H -3.4805 1.6159 1.5104 0
M  V30 29 H -4.1081 2.1451 -0.0558 0
M  V30 30 H -1.3043 2.6101 -2.3869 0
M  V30 31 H -1.9378 1.4054 -3.6487 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 2 9 11
M  V30 11 1 1 12
M  V30 12 1 3 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 4 17
M  V30 17 1 5 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 9 26
M  V30 26 1 10 27
M  V30 27 1 10 28
M  V30 28 1 10 29
M  V30 29 1 11 30
M  V30 30 1 11 31
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
>  <Molecule Name>
1712076

>  <DATABASE_ID>
DB02273

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

$$$$
DB02249
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 -0.605 -0.1512 0.6806 0
M  V30 2 C 0.3061 -1.1918 0.3273 0
M  V30 3 C -0.0331 1.1498 0.5669 0
M  V30 4 C 0.3291 -1.4376 -1.179 0
M  V30 5 C -1.0807 2.1678 0.9734 0
M  V30 6 O 1.2283 -2.495 -1.4891 0
M  V30 7 H -0.0305 -2.1061 0.8292 0
M  V30 8 H 1.3118 -0.9867 0.7142 0
M  V30 9 H 0.2813 1.3376 -0.4642 0
M  V30 10 H 0.8364 1.2302 1.2283 0
M  V30 11 H -0.6725 -1.7024 -1.534 0
M  V30 12 H 0.6463 -0.5416 -1.7206 0
M  V30 13 H -0.684 3.1847 0.9051 0
M  V30 14 H -1.9643 2.0892 0.3313 0
M  V30 15 H -1.416 1.9875 2.0003 0
M  V30 16 H 1.159 -2.653 -2.4465 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 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8076

>  <DATABASE_ID>
DB02249

>  <SMILES>
CCOCCO

$$$$
DB02546
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 0.0 -2.1866 -4.8468 0
M  V30 2 C -0.1693 -3.2417 -4.2415 0
M  V30 3 N 0.2451 -4.4453 -4.7536 0
M  V30 4 C -0.8533 -3.3635 -2.8963 0
M  V30 5 O 0.8864 -4.412 -6.0101 0
M  V30 6 C -1.1851 -2.0011 -2.2905 0
M  V30 7 C -1.9161 -2.1501 -0.9551 0
M  V30 8 C -2.3481 -0.8123 -0.3462 0
M  V30 9 C -1.2145 0.1572 1.0E-4 0
M  V30 10 C -0.241 -0.3975 1.0377 0
M  V30 11 C 0.8165 0.6307 1.3985 0
M  V30 12 O 1.9492 0.5448 0.9374 0
M  V30 13 N 0.3386 1.604 2.2579 0
M  V30 14 C 1.0414 2.7087 2.7815 0
M  V30 15 C 2.3571 3.0294 2.4439 0
M  V30 16 C 0.3582 3.5289 3.6899 0
M  V30 17 C 2.9811 4.1479 3.0067 0
M  V30 18 C 0.9815 4.6462 4.2522 0
M  V30 19 C 2.2947 4.9554 3.9102 0
M  V30 20 H 0.1429 -5.347 -4.3031 0
M  V30 21 H -0.1956 -3.9237 -2.2212 0
M  V30 22 H -1.7697 -3.9487 -3.0366 0
M  V30 23 H 0.8884 -3.4508 -6.2166 0
M  V30 24 H -1.8077 -1.4268 -2.9876 0
M  V30 25 H -0.2559 -1.436 -2.1545 0
M  V30 26 H -1.291 -2.7045 -0.2462 0
M  V30 27 H -2.817 -2.7575 -1.1088 0
M  V30 28 H -2.9283 -1.0165 0.5623 0
M  V30 29 H -3.0329 -0.3111 -1.0417 0
M  V30 30 H -1.6655 1.0828 0.38 0
M  V30 31 H -0.6685 0.4464 -0.9052 0
M  V30 32 H -0.7743 -0.6979 1.9473 0
M  V30 33 H 0.2756 -1.2849 0.6565 0
M  V30 34 H -0.6243 1.5151 2.5546 0
M  V30 35 H 2.9287 2.4313 1.7414 0
M  V30 36 H -0.6674 3.3112 3.975 0
M  V30 37 H 4.0065 4.3847 2.734 0
M  V30 38 H 0.4416 5.274 4.9562 0
M  V30 39 H 2.7834 5.8234 4.3447 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 18 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 6 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 8 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 10 33
M  V30 34 1 13 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 19 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5311

>  <DATABASE_ID>
DB02546

>  <SMILES>
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1

$$$$
DB01851
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0 0.0 0.0 0 CHG=1
M  V30 2 C 0.7371 -0.201 1.3579 0
M  V30 3 C -1.0523 1.1454 0.0915 0
M  V30 4 C 0.9917 0.4213 -1.1253 0
M  V30 5 C -0.6766 -1.3655 -0.3239 0
M  V30 6 C 1.4777 1.0364 1.8657 0
M  V30 7 C -2.1337 0.9288 1.1507 0
M  V30 8 C 2.12 -0.5781 -1.3818 0
M  V30 9 C -1.4644 -1.3867 -1.6342 0
M  V30 10 C 2.1661 0.7362 3.2007 0
M  V30 11 C -3.1145 2.1053 1.1607 0
M  V30 12 C 3.0358 -0.0734 -2.501 0
M  V30 13 C -2.0879 -2.7675 -1.8598 0
M  V30 14 C 2.9115 1.9515 3.7298 0
M  V30 15 C -4.2023 1.9159 2.2062 0
M  V30 16 C 4.1685 -1.0494 -2.7775 0
M  V30 17 C -2.8784 -2.8172 -3.1579 0
M  V30 18 H -0.0133 -0.5268 2.0863 0
M  V30 19 H 1.4309 -1.0384 1.2265 0
M  V30 20 H -1.5015 1.25 -0.9019 0
M  V30 21 H -0.5026 2.0727 0.2863 0
M  V30 22 H 1.3991 1.399 -0.8458 0
M  V30 23 H 0.4001 0.5763 -2.0341 0
M  V30 24 H -1.3287 -1.6102 0.5216 0
M  V30 25 H 0.1155 -2.1218 -0.3382 0
M  V30 26 H 2.2385 1.3575 1.1474 0
M  V30 27 H 0.786 1.872 2.0121 0
M  V30 28 H -2.6952 0.0105 0.9522 0
M  V30 29 H -1.6906 0.8379 2.1473 0
M  V30 30 H 2.7226 -0.7253 -0.4801 0
M  V30 31 H 1.718 -1.5528 -1.6752 0
M  V30 32 H -2.2664 -0.6421 -1.6191 0
M  V30 33 H -0.8139 -1.1566 -2.4838 0
M  V30 34 H 1.4213 0.4213 3.9411 0
M  V30 35 H 2.8726 -0.0928 3.0771 0
M  V30 36 H -2.5758 3.0375 1.3676 0
M  V30 37 H -3.5796 2.2107 0.1735 0
M  V30 38 H 2.4553 0.0727 -3.4195 0
M  V30 39 H 3.4592 0.8995 -2.2253 0
M  V30 40 H -1.3015 -3.5308 -1.8886 0
M  V30 41 H -2.7529 -3.0167 -1.0245 0
M  V30 42 H 3.3948 1.7144 4.6828 0
M  V30 43 H 3.6863 2.2732 3.0266 0
M  V30 44 H 2.2273 2.79 3.8952 0
M  V30 45 H -4.8906 2.767 2.1956 0
M  V30 46 H -4.7815 1.0081 2.0097 0
M  V30 47 H -3.7725 1.8392 3.2101 0
M  V30 48 H 4.8092 -0.6692 -3.5793 0
M  V30 49 H 4.7883 -1.1935 -1.8867 0
M  V30 50 H 3.7792 -2.0246 -3.0871 0
M  V30 51 H -3.3142 -3.8113 -3.2983 0
M  V30 52 H -3.6939 -2.0868 -3.1488 0
M  V30 53 H -2.235 -2.6037 -4.0174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 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 1 2 18
M  V30 18 1 2 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 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 13 41
M  V30 41 1 14 42
M  V30 42 1 14 43
M  V30 43 1 14 44
M  V30 44 1 15 45
M  V30 45 1 15 46
M  V30 46 1 15 47
M  V30 47 1 16 48
M  V30 48 1 16 49
M  V30 49 1 16 50
M  V30 50 1 17 51
M  V30 51 1 17 52
M  V30 52 1 17 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16028

>  <DATABASE_ID>
DB01851

>  <SMILES>
CCCC[N+](CCCC)(CCCC)CCCC

$$$$
DB02247
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 -0.5726 0.6544 3.1115 0
M  V30 2 C -0.0449 0.4437 1.387 0 CFG=2
M  V30 3 C -0.2973 2.4368 3.2142 0
M  V30 4 N -0.7903 1.3678 0.556 0
M  V30 5 C -0.161 -1.0123 0.873 0 CFG=2
M  V30 6 C -0.8727 3.2304 2.0652 0
M  V30 7 C -1.1252 2.6791 0.857 0
M  V30 8 N 0.2737 -1.1466 -0.5331 0
M  V30 9 C -1.5904 -1.533 0.9213 0
M  V30 10 C -1.0731 4.6854 2.4075 0
M  V30 11 C -1.7556 3.4294 -0.2848 0
M  V30 12 C 1.5967 -1.0624 -0.8924 0
M  V30 13 O -2.4275 -1.4013 0.0378 0
M  V30 14 O -1.8795 -2.241 2.0303 0
M  V30 15 O -1.5731 3.1558 -1.4621 0
M  V30 16 O -2.6426 4.3687 0.0785 0
M  V30 17 O 2.487 -0.8523 -0.0729 0
M  V30 18 C 1.8667 -1.2348 -2.3758 0
M  V30 19 C 1.8223 -2.6901 -2.7264 0
M  V30 20 S 0.4411 -3.353 -3.4947 0
M  V30 21 C 2.793 -3.6494 -2.5137 0
M  V30 22 C 1.1361 -4.9139 -3.5373 0
M  V30 23 C 2.395 -4.9347 -2.9807 0
M  V30 24 H 1.0109 0.7343 1.3476 0
M  V30 25 H -0.7625 2.761 4.1519 0
M  V30 26 H 0.7771 2.6322 3.2998 0
M  V30 27 H -0.9265 1.1121 -0.4224 0
M  V30 28 H 0.4787 -1.68 1.4637 0
M  V30 29 H -0.4326 -1.3641 -1.2321 0
M  V30 30 H -0.9966 5.3425 1.5372 0
M  V30 31 H -2.0434 4.8328 2.8916 0
M  V30 32 H -0.2937 5.0246 3.0997 0
M  V30 33 H -2.8215 -2.4911 1.9268 0
M  V30 34 H -2.9994 4.6875 -0.775 0
M  V30 35 H 2.8564 -0.8208 -2.6 0
M  V30 36 H 1.1365 -0.65 -2.9471 0
M  V30 37 H 3.7447 -3.4395 -2.0382 0
M  V30 38 H 0.5891 -5.7411 -3.9686 0
M  V30 39 H 3.0018 -5.8292 -2.9116 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 8 12
M  V30 12 2 9 13
M  V30 13 1 9 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 1 18 19
M  V30 19 1 19 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 6 7
M  V30 24 2 22 23
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 3 26
M  V30 28 1 4 27
M  V30 29 1 5 28
M  V30 30 1 8 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 10 32
M  V30 34 1 14 33
M  V30 35 1 16 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 23 39
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
>  <Molecule Name>
5288660

>  <DATABASE_ID>
DB02247

>  <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)[C@@]1([H])NC(C(O)=O)=C(C)CS1

$$$$
DB02238
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 -1.4497 -0.8052 -2.0946 0
M  V30 2 C -0.04 -1.0512 -0.9626 0
M  V30 3 C -1.0132 0.817 -2.7697 0
M  V30 4 C -0.2044 -0.2407 0.3147 0
M  V30 5 C 0.9357 -0.5094 1.2635 0
M  V30 6 O 1.9835 -1.067 0.9649 0
M  V30 7 C 0.7313 0.0041 2.6862 0
M  V30 8 O 0.7422 -0.6875 3.6822 0
M  V30 9 O 0.5491 1.3296 2.7157 0
M  V30 10 H 0.8917 -0.8033 -1.4823 0
M  V30 11 H 0.0043 -2.1196 -0.7227 0
M  V30 12 H -1.7392 1.0888 -3.5408 0
M  V30 13 H -0.0203 0.7869 -3.2255 0
M  V30 14 H -1.0398 1.5815 -1.9897 0
M  V30 15 H -1.1372 -0.5161 0.8206 0
M  V30 16 H -0.217 0.8334 0.1035 0
M  V30 17 H 0.4805 1.5428 3.671 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 2 5 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 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 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 9 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
473

>  <DATABASE_ID>
DB02238

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

$$$$
DB02371
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 S 2.467 2.1484 2.0688 0
M  V30 2 O 1.3336 2.8919 2.5668 0
M  V30 3 O 3.713 2.0652 2.7978 0
M  V30 4 O 2.8615 2.7376 0.6185 0
M  V30 5 C 1.9617 0.5091 1.5739 0
M  V30 6 C 0.7072 0.5478 0.7129 0
M  V30 7 N 0.3333 -0.8174 0.3294 0
M  V30 8 C -0.8132 -0.9371 -0.6244 0
M  V30 9 C -2.061 -0.1296 -0.1715 0
M  V30 10 C -0.3896 -0.5462 -2.0681 0
M  V30 11 C -1.166 -2.4567 -0.6538 0
M  V30 12 O -3.1791 -0.3615 -1.0284 0
M  V30 13 O -0.4073 0.8653 -2.2747 0
M  V30 14 O -1.5474 -2.93 0.6428 0
M  V30 15 H 3.7957 3.037 0.6606 0
M  V30 16 H 1.7877 -0.0522 2.4986 0
M  V30 17 H 2.8066 0.0528 1.0472 0
M  V30 18 H 0.9022 1.1576 -0.1733 0
M  V30 19 H -0.1033 1.0213 1.2766 0
M  V30 20 H 0.0855 -1.365 1.162 0
M  V30 21 H -2.3634 -0.4163 0.8416 0
M  V30 22 H -1.8754 0.9499 -0.1525 0
M  V30 23 H -1.0719 -0.9845 -2.8053 0
M  V30 24 H 0.6174 -0.9193 -2.2898 0
M  V30 25 H -1.9803 -2.6775 -1.3535 0
M  V30 26 H -0.2983 -3.0471 -0.9717 0
M  V30 27 H -3.0811 0.266 -1.7696 0
M  V30 28 H 0.0757 1.0357 -3.1025 0
M  V30 29 H -2.4921 -2.7122 0.7482 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 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 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 9 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 13 28
M  V30 28 1 14 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
81831

>  <DATABASE_ID>
DB02371

>  <SMILES>
OCC(CO)(CO)NCCS(O)(=O)=O

$$$$
DB01809
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -3.0854 -0.4742 -2.2144 0
M  V30 2 C -2.5849 -0.1955 -0.9922 0
M  V30 3 C -2.2277 -0.6651 -3.2334 0
M  V30 4 N -3.5004 0.036 0.0062 0
M  V30 5 C -1.1936 -0.1402 -0.8338 0
M  V30 6 N -0.8877 -0.6102 -3.2056 0
M  V30 7 C -0.4276 -0.3402 -1.9705 0
M  V30 8 C -0.2472 0.0817 0.2056 0
M  V30 9 N 0.8841 -0.2005 -1.5832 0
M  V30 10 N 1.0107 0.0773 -0.2644 0
M  V30 11 C -0.4976 0.2995 1.6261 0
M  V30 12 C 2.0821 -0.3146 -2.4362 0
M  V30 13 C -1.237 -0.6278 2.37 0
M  V30 14 C 0.0178 1.4327 2.2648 0
M  V30 15 C 3.3844 -0.0937 -1.6279 0
M  V30 16 C 2.1592 -1.7228 -3.0574 0
M  V30 17 C 2.0443 0.7505 -3.5492 0
M  V30 18 C -1.4818 -0.4088 3.7286 0
M  V30 19 C -0.2271 1.6509 3.6232 0
M  V30 20 C -0.9922 0.7399 4.3615 0
M  V30 21 C -1.222 0.9556 5.8284 0
M  V30 22 H -2.6776 -0.8866 -4.1965 0
M  V30 23 H -4.4736 0.0061 -0.2602 0
M  V30 24 H -3.2265 0.3663 0.9178 0
M  V30 25 H -1.6174 -1.5333 1.9016 0
M  V30 26 H 0.6187 2.1474 1.706 0
M  V30 27 H 4.2684 -0.1815 -2.2704 0
M  V30 28 H 3.489 -0.8332 -0.825 0
M  V30 29 H 3.4099 0.9031 -1.1717 0
M  V30 30 H 1.3233 -1.922 -3.7356 0
M  V30 31 H 3.0803 -1.8481 -3.6384 0
M  V30 32 H 2.1443 -2.4971 -2.2813 0
M  V30 33 H 1.9477 1.7579 -3.1273 0
M  V30 34 H 1.2052 0.601 -4.2363 0
M  V30 35 H 2.9601 0.7254 -4.151 0
M  V30 36 H -2.0506 -1.1459 4.2916 0
M  V30 37 H 0.1891 2.5349 4.1014 0
M  V30 38 H -1.261 2.0243 6.0645 0
M  V30 39 H -2.176 0.5191 6.1424 0
M  V30 40 H -0.4145 0.4946 6.4055 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 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 6 7
M  V30 22 1 9 10
M  V30 23 1 19 20
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 15 28
M  V30 31 1 15 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 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1400

>  <DATABASE_ID>
DB01809

>  <SMILES>
CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C

$$$$
DB01786
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 -1.3612 -1.0586 -1.2856 0
M  V30 2 C -1.088 -0.145 -0.5209 0
M  V30 3 O -2.0695 0.5388 0.0992 0
M  V30 4 C 0.3152 0.3734 -0.1902 0 CFG=2
M  V30 5 N 1.3347 -0.3998 -0.9349 0
M  V30 6 C 0.5975 0.2664 1.3019 0
M  V30 7 H -2.894 0.1139 -0.2181 0
M  V30 8 H 0.3751 1.4168 -0.5178 0
M  V30 9 H 1.0844 -0.3782 -1.9263 0
M  V30 10 H 1.2409 -1.3849 -0.6783 0
M  V30 11 H 0.4927 -0.7651 1.6573 0
M  V30 12 H -0.1022 0.8819 1.8777 0
M  V30 13 H 1.6109 0.609 1.5379 0
M  V30 END ATOM
M  V30 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 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
71080

>  <DATABASE_ID>
DB01786

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

$$$$
DB01796
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 -1.8261 -1.3494 -1.5877 0
M  V30 2 C -0.6686 -0.9898 -1.7077 0
M  V30 3 O 0.1018 -1.4167 -2.7278 0
M  V30 4 C 0.0532 -0.0464 -0.8131 0
M  V30 5 N 0.825 0.8948 -1.437 0
M  V30 6 C -0.1462 -0.074 0.5596 0
M  V30 7 C 1.4012 1.833 -0.6559 0
M  V30 8 C -0.8855 -1.1654 1.2017 0
M  V30 9 C 0.4592 0.9192 1.3376 0
M  V30 10 C 1.2429 1.8908 0.7195 0
M  V30 11 O -0.7785 -2.3488 0.9513 0
M  V30 12 O -1.7037 -0.7017 2.1621 0
M  V30 13 H -0.4834 -2.0065 -3.2444 0
M  V30 14 H 2.0098 2.5643 -1.1818 0
M  V30 15 H 0.335 0.9279 2.418 0
M  V30 16 H 1.7279 2.6697 1.2991 0
M  V30 17 H -2.1695 -1.5024 2.4862 0
M  V30 END ATOM
M  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 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 10
M  V30 13 1 3 13
M  V30 14 1 7 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 17 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1066

>  <DATABASE_ID>
DB01796

>  <SMILES>
OC(=O)C1=CC=CN=C1C(O)=O

$$$$
DB02305
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.695 2.1397 -1.109 0
M  V30 2 C -2.0705 1.8295 -0.1086 0
M  V30 3 O -2.3448 2.404 1.076 0
M  V30 4 C -0.9814 0.8118 -0.0546 0
M  V30 5 O -0.6594 0.204 -1.2593 0
M  V30 6 C -0.361 0.5189 1.1036 0
M  V30 7 C 0.1326 -0.9731 -1.1527 0 CFG=1
M  V30 8 C 0.7585 -0.4597 1.1855 0 CFG=1
M  V30 9 O 0.6613 -1.2954 -2.4403 0
M  V30 10 C 1.317 -0.7851 -0.1997 0 CFG=1
M  V30 11 O 1.7861 0.0939 2.0031 0
M  V30 12 O 2.1317 -1.9661 -0.1321 0
M  V30 13 H -3.0595 3.0389 0.8615 0
M  V30 14 H -0.646 1.0033 2.0338 0
M  V30 15 H -0.4936 -1.8196 -0.8429 0
M  V30 16 H 0.4102 -1.3694 1.6886 0
M  V30 17 H -0.1219 -1.4136 -3.0058 0
M  V30 18 H 1.9705 0.0243 -0.55 0
M  V30 19 H 2.5361 -0.5275 1.9363 0
M  V30 20 H 2.3238 -2.1896 -1.0657 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 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 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 19 1 11 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445037

>  <DATABASE_ID>
DB02305

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

$$$$
DB02018
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 1.1789 -1.3362 3.2251 0
M  V30 2 C 0.3477 -0.4878 3.485 0
M  V30 3 O 0.6175 0.5801 4.2417 0
M  V30 4 C -1.101 -0.5292 2.9824 0
M  V30 5 O -1.9818 0.1143 3.5419 0
M  V30 6 C -1.3429 -1.3897 1.7698 0
M  V30 7 C -0.8257 -0.7589 0.5018 0
M  V30 8 C 0.3565 -1.2203 -0.0934 0
M  V30 9 C -1.5116 0.3162 -0.0819 0
M  V30 10 C 0.8415 -0.6226 -1.2592 0
M  V30 11 C -1.0295 0.914 -1.2486 0
M  V30 12 C 0.1459 0.4419 -1.8391 0
M  V30 13 C 0.6654 1.0784 -3.0776 0
M  V30 14 N -0.116 1.4669 -4.0344 0
M  V30 15 N 1.9957 1.2764 -3.2399 0
M  V30 16 H 1.5544 0.4864 4.5065 0
M  V30 17 H -2.4225 -1.5619 1.6756 0
M  V30 18 H -0.9017 -2.3793 1.9356 0
M  V30 19 H 0.9097 -2.0501 0.3445 0
M  V30 20 H -2.4247 0.7003 0.372 0
M  V30 21 H 1.7477 -1.0067 -1.7198 0
M  V30 22 H -1.5623 1.7604 -1.6751 0
M  V30 23 H -1.0925 1.2378 -3.8277 0
M  V30 24 H 2.677 1.1118 -2.5144 0
M  V30 25 H 2.2909 1.7288 -4.0957 0
M  V30 END ATOM
M  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 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 11 12
M  V30 16 1 3 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 14 23
M  V30 24 1 15 24
M  V30 25 1 15 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2138

>  <DATABASE_ID>
DB02018

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

$$$$
DB02159
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 -0.3007 1.6549 0.4511 0
M  V30 2 C 0.0938 0.3033 0.6965 0 CFG=1
M  V30 3 C -1.0195 -0.6372 0.2222 0
M  V30 4 C 1.4146 0.0602 -0.0199 0
M  V30 5 O -1.3157 -0.3955 -1.1549 0
M  V30 6 H -0.8033 1.6392 -0.3878 0
M  V30 7 H 0.2383 0.1864 1.7755 0
M  V30 8 H -1.939 -0.4352 0.7809 0
M  V30 9 H -0.7529 -1.6902 0.3556 0
M  V30 10 H 1.3362 0.2746 -1.0911 0
M  V30 11 H 1.7533 -0.9717 0.1111 0
M  V30 12 H 2.1859 0.7317 0.373 0
M  V30 13 H -0.6261 -0.8344 -1.683 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
>  <Molecule Name>
259994

>  <DATABASE_ID>
DB02159

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

$$$$
DB02495
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 2.6087 -0.7109 -3.2419 0
M  V30 2 C 2.0389 -0.2979 -2.2381 0
M  V30 3 N 2.2837 -0.8266 -0.9701 0
M  V30 4 C 1.0509 0.7822 -2.2824 0
M  V30 5 C 1.6628 -0.3852 0.0893 0
M  V30 6 N 0.5774 1.5229 -3.3433 0
M  V30 7 C 0.4412 1.1833 -1.1244 0
M  V30 8 N 0.7167 0.6303 0.0653 0
M  V30 9 N 1.8671 -0.8448 1.3682 0
M  V30 10 C -0.3054 2.3485 -2.8147 0
M  V30 11 N -0.4312 2.1689 -1.458 0
M  V30 12 C 2.5501 -1.9976 1.8047 0
M  V30 13 C -1.2952 2.9295 -0.5828 0
M  V30 14 C 2.9664 -3.029 0.9568 0
M  V30 15 C 2.8306 -2.1302 3.1767 0
M  V30 16 C -2.5769 2.1915 -0.1915 0
M  V30 17 C 3.6406 -4.1499 1.4548 0
M  V30 18 C 3.5037 -3.2485 3.6786 0
M  V30 19 C -3.5621 2.063 -1.3527 0
M  V30 20 C 3.9096 -4.2597 2.8152 0
M  V30 21 C -4.8512 1.3732 -0.9265 0
M  V30 22 O -5.7341 1.3426 -2.0371 0
M  V30 23 H 0.2283 0.8709 0.9153 0
M  V30 24 H 1.5751 -0.2463 2.1241 0
M  V30 25 H -0.8794 3.0846 -3.3639 0
M  V30 26 H -0.7117 3.1613 0.3158 0
M  V30 27 H -1.525 3.8829 -1.0723 0
M  V30 28 H 2.772 -2.9925 -0.1113 0
M  V30 29 H 2.5328 -1.3551 3.8781 0
M  V30 30 H -3.0592 2.7485 0.6211 0
M  V30 31 H -2.3377 1.1961 0.2017 0
M  V30 32 H 3.9547 -4.9343 0.7708 0
M  V30 33 H 3.713 -3.3262 4.7422 0
M  V30 34 H -3.1156 1.4984 -2.1796 0
M  V30 35 H -3.7982 3.0546 -1.7589 0
M  V30 36 H 4.4355 -5.1299 3.198 0
M  V30 37 H -4.6548 0.3459 -0.6039 0
M  V30 38 H -5.3375 1.9175 -0.111 0
M  V30 39 H -6.5255 0.8463 -1.7658 0
M  V30 END ATOM
M  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 9 12
M  V30 12 1 11 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 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 10 11
M  V30 24 1 18 20
M  V30 25 1 8 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 13 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448110

>  <DATABASE_ID>
DB02495

>  <SMILES>
OCCCCN1C=NC2=C1N=C(NC1=CC=CC=C1)NC2=O

$$$$
DB02103
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.0213 -1.3749 0.0 0
M  V30 2 C -3.3714 -1.7817 -0.2082 0
M  V30 3 N -3.1098 -3.0987 -0.3213 0
M  V30 4 N -2.5209 -0.7343 -0.229 0
M  V30 5 C -1.8218 -3.4723 -0.4824 0
M  V30 6 C -1.26 -1.1641 -0.3954 0
M  V30 7 N -1.5382 -4.8137 -0.5968 0
M  V30 8 C -0.8304 -2.4752 -0.5236 0
M  V30 9 N -0.1206 -0.4093 -0.4667 0
M  V30 10 N 0.5403 -2.5266 -0.6658 0
M  V30 11 C 0.9318 -1.2687 -0.6299 0
M  V30 12 C -0.0784 1.0329 -0.3589 0 CFG=2
M  V30 13 O 1.1832 1.5304 -0.8553 0
M  V30 14 C -0.2056 1.5382 1.0687 0
M  V30 15 C 1.6276 2.5996 0.0128 0 CFG=1
M  V30 16 C 0.4984 2.8697 0.9921 0
M  V30 17 C 2.9227 2.1448 0.6929 0
M  V30 18 O 3.9333 1.9377 -0.2922 0
M  V30 19 H -2.2995 -5.473 -0.5632 0
M  V30 20 H -0.5792 -5.1063 -0.7227 0
M  V30 21 H 1.9568 -0.9297 -0.7167 0
M  V30 22 H -0.8639 1.4439 -1.0043 0
M  V30 23 H 0.3181 0.8793 1.7724 0
M  V30 24 H -1.2456 1.6189 1.3989 0
M  V30 25 H 1.8315 3.4733 -0.6157 0
M  V30 26 H -0.1851 3.6141 0.565 0
M  V30 27 H 0.8338 3.2435 1.9636 0
M  V30 28 H 3.2851 2.8973 1.3994 0
M  V30 29 H 2.7864 1.1964 1.2222 0
M  V30 30 H 3.5064 1.4603 -1.0289 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 15 17
M  V30 17 1 17 18
M  V30 18 1 6 8
M  V30 19 2 10 11
M  V30 20 1 15 16
M  V30 21 1 7 19
M  V30 22 1 7 20
M  V30 23 1 11 21
M  V30 24 1 12 22
M  V30 25 1 14 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 16 26
M  V30 29 1 16 27
M  V30 30 1 17 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=(2 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
72194

>  <DATABASE_ID>
DB02103

>  <SMILES>
[H][C@@]1(CO)CC[C@@]([H])(O1)N1C=NC2=C1N=C(Cl)N=C2N

$$$$
DB02085
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9501 0.4677 0.9356 0
M  V30 2 C -0.8648 0.8669 0.5434 0
M  V30 3 O -0.5195 2.1714 0.6474 0
M  V30 4 C 0.2002 -8.0E-4 -0.0862 0
M  V30 5 N 1.4425 0.7174 -0.4844 0
M  V30 6 C 0.3579 -1.4248 0.3988 0
M  V30 7 C -0.2286 -1.1616 -0.956 0
M  V30 8 H -1.3067 2.5768 1.067 0
M  V30 9 H 1.1829 1.4805 -1.1126 0
M  V30 10 H 1.811 1.1986 0.3383 0
M  V30 11 H 1.3559 -1.8446 0.4452 0
M  V30 12 H -0.308 -1.7817 1.1765 0
M  V30 13 H -1.2895 -1.3413 -1.0904 0
M  V30 14 H 0.3736 -1.4038 -1.8238 0
M  V30 END ATOM
M  V30 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 7
M  V30 8 1 3 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 13 1 7 13
M  V30 14 1 7 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
535

>  <DATABASE_ID>
DB02085

>  <SMILES>
NC1(CC1)C(O)=O

$$$$
DB01996
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.9422 -0.4658 0.1552 0
M  V30 2 C 1.1533 0.6296 0.0794 0
M  V30 3 C 1.3201 -1.6627 0.1105 0
M  V30 4 C -0.2324 0.5892 -0.0393 0
M  V30 5 C -0.0515 -1.8135 -0.0063 0
M  V30 6 C -0.8378 -0.6674 -0.0822 0
M  V30 7 C -1.0278 1.8528 -0.1169 0
M  V30 8 H 1.6869 1.5757 0.1185 0
M  V30 9 H 1.9748 -2.527 0.1731 0
M  V30 10 H -0.4979 -2.8008 -0.0375 0
M  V30 11 H -1.9166 -0.7618 -0.1743 0
M  V30 12 H -0.7246 2.4376 -0.9913 0
M  V30 13 H -0.8758 2.4518 0.7866 0
M  V30 14 H -2.0996 1.647 -0.2063 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 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 6
M  V30 8 1 2 8
M  V30 9 1 3 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 13 1 7 13
M  V30 14 1 7 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7970

>  <DATABASE_ID>
DB01996

>  <SMILES>
CC1=CC=CN=C1

$$$$
DB02417
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 -1.9664 -2.1453 1.5193 0
M  V30 2 C -0.7437 -0.9899 0.6428 0
M  V30 3 C -1.1008 0.3118 0.2796 0
M  V30 4 C 0.5373 -1.4712 0.3637 0
M  V30 5 O -2.3612 0.7693 0.5604 0
M  V30 6 C -0.167 1.1299 -0.3654 0
M  V30 7 C 1.4574 -0.6445 -0.2797 0
M  V30 8 Br -0.6164 2.9011 -0.8727 0
M  V30 9 C 1.1143 0.6557 -0.6473 0
M  V30 10 Br 3.1922 -1.2945 -0.6584 0
M  V30 11 H 0.8148 -2.4836 0.6463 0
M  V30 12 H -2.4298 1.6864 0.2386 0
M  V30 13 H 1.839 1.2922 -1.1485 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 7 9
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1483

>  <DATABASE_ID>
DB02417

>  <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

$$$$
DB02513
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 -1.3197 1.7082 -1.2421 0
M  V30 2 C -0.8915 0.4983 -0.7692 0
M  V30 3 C 0.2315 0.45 0.0666 0
M  V30 4 C -1.584 -0.6625 -1.1263 0
M  V30 5 C 0.6393 -0.8073 0.5428 0
M  V30 6 C 0.9867 1.7109 0.4576 0
M  V30 7 C -1.158 -1.9104 -0.6582 0
M  V30 8 C -0.0487 -1.9718 0.1895 0
M  V30 9 C 2.4413 1.6673 -0.0203 0
M  V30 10 C 0.9172 1.9594 1.9673 0
M  V30 11 C -1.9161 -3.1557 -1.0098 0
M  V30 12 H -2.0988 1.5661 -1.803 0
M  V30 13 H -2.4576 -0.6059 -1.7695 0
M  V30 14 H 1.5012 -0.8923 1.201 0
M  V30 15 H 0.5253 2.5803 -0.0258 0
M  V30 16 H 0.291 -2.9275 0.5826 0
M  V30 17 H 3.0124 0.8718 0.4704 0
M  V30 18 H 2.4925 1.4977 -1.1016 0
M  V30 19 H 2.9447 2.6165 0.1941 0
M  V30 20 H 1.4219 1.1719 2.5373 0
M  V30 21 H 1.3952 2.9116 2.2227 0
M  V30 22 H -0.123 2.0047 2.3087 0
M  V30 23 H -2.71 -3.33 -0.2769 0
M  V30 24 H -2.3649 -3.0716 -2.0052 0
M  V30 25 H -1.2521 -4.0264 -1.0261 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 1 1 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6989

>  <DATABASE_ID>
DB02513

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

$$$$
DB01758
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 I 1.7025 -0.4051 -4.0573 0
M  V30 2 C 1.5414 0.226 -2.0706 0
M  V30 3 C 2.1745 1.3821 -1.6093 0
M  V30 4 C 0.7732 -0.5466 -1.1926 0
M  V30 5 O 2.9238 2.1458 -2.4587 0
M  V30 6 C 2.0452 1.7649 -0.2747 0
M  V30 7 C 0.6204 -0.159 0.1473 0
M  V30 8 C 1.2728 0.9964 0.5997 0
M  V30 9 C -0.2288 -0.9771 1.0977 0
M  V30 10 C -1.6987 -1.0745 0.6799 0 CFG=2
M  V30 11 N -2.2983 0.3126 0.4835 0 CHG=1
M  V30 12 C -2.4478 -1.7748 1.8448 0
M  V30 13 O -2.1859 -2.9743 2.065 0
M  V30 14 O -3.25 -0.944 2.3878 0 CHG=-1
M  V30 15 H 0.3025 -1.4614 -1.5488 0
M  V30 16 H 3.3866 2.8355 -1.9555 0
M  V30 17 H 2.5415 2.6546 0.1032 0
M  V30 18 H 1.1977 1.3034 1.6423 0
M  V30 19 H -0.1558 -0.5561 2.1099 0
M  V30 20 H 0.2115 -1.9807 1.164 0
M  V30 21 H -1.841 -1.6092 -0.2638 0
M  V30 22 H -1.6282 1.0769 0.4084 0
M  V30 23 H -2.9979 0.3163 -0.2596 0
M  V30 24 H -2.8515 0.41 1.3732 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
>  <Molecule Name>
6918986

>  <DATABASE_ID>
DB01758

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

$$$$
DB02252
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 I -0.331 -3.3137 -0.5793 0
M  V30 2 C -0.1204 -1.2806 -0.1999 0
M  V30 3 C 0.1602 -0.405 -1.2493 0
M  V30 4 C -0.2607 -0.8001 1.1023 0
M  V30 5 C 0.3012 0.9599 -0.9923 0
M  V30 6 C -0.119 0.5655 1.3549 0
M  V30 7 C 0.1616 1.4444 0.3085 0
M  V30 8 H 0.2714 -0.7685 -2.2672 0
M  V30 9 H -0.4794 -1.4732 1.9271 0
M  V30 10 H 0.5199 1.6458 -1.8067 0
M  V30 11 H -0.2275 0.9444 2.3681 0
M  V30 12 H 0.2717 2.5077 0.5069 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 7
M  V30 8 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11575

>  <DATABASE_ID>
DB02252

>  <SMILES>
IC1=CC=CC=C1

$$$$
DB02112
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.877 -1.9142 -0.6377 0
M  V30 2 C -0.4829 -1.8261 -0.761 0
M  V30 3 C 1.4614 -3.1034 -0.0991 0
M  V30 4 C -0.9206 -0.6111 -1.3039 0
M  V30 5 C -1.4094 -2.7998 -0.4033 0
M  V30 6 C 2.8971 -3.1728 -0.6257 0
M  V30 7 C 1.4851 -3.0417 1.4294 0
M  V30 8 C -2.2989 -0.3961 -1.4805 0
M  V30 9 C -2.7831 -2.5811 -0.5841 0
M  V30 10 C 3.6509 -4.3503 -0.02 0
M  V30 11 C 2.2429 -4.2322 1.9981 0
M  V30 12 N -2.9988 0.6908 -1.9744 0
M  V30 13 C -3.2388 -1.3638 -1.1311 0
M  V30 14 N 3.5989 -4.2811 1.4433 0
M  V30 15 C -4.3596 0.4354 -1.9752 0
M  V30 16 C -2.3761 1.9152 -2.4726 0
M  V30 17 C -4.5329 -0.8436 -1.4413 0
M  V30 18 C 4.7098 -4.5181 2.2329 0
M  V30 19 C -5.4534 1.216 -2.3903 0
M  V30 20 C -1.9264 2.8316 -1.3586 0
M  V30 21 C -5.8413 -1.3584 -1.3158 0
M  V30 22 N 4.8282 -4.1086 3.4527 0
M  V30 23 C 5.8974 -5.2711 1.6695 0
M  V30 24 C -6.7386 0.6823 -2.2558 0
M  V30 25 C -0.5787 3.2142 -1.2603 0
M  V30 26 C -2.8372 3.3405 -0.4246 0
M  V30 27 C -6.9332 -0.5877 -1.7254 0
M  V30 28 C -0.1341 4.074 -0.2409 0
M  V30 29 C -2.4112 4.1995 0.5913 0
M  V30 30 C -1.0652 4.5757 0.6967 0
M  V30 31 C 1.2158 4.4453 -0.1355 0
M  V30 32 C -0.6262 5.4387 1.7142 0
M  V30 33 C 1.6361 5.3075 0.8825 0
M  V30 34 C 0.7176 5.8052 1.8078 0
M  V30 35 C 3.0689 5.6841 0.9833 0
M  V30 36 N 3.4452 6.892 1.2585 0
M  V30 37 N 4.0341 4.7535 0.791 0
M  V30 38 H 0.9409 -4.0002 -0.4565 0
M  V30 39 H -0.1933 0.1474 -1.5732 0
M  V30 40 H -1.1122 -3.749 0.0267 0
M  V30 41 H 2.8887 -3.2516 -1.7195 0
M  V30 42 H 3.42 -2.2344 -0.3968 0
M  V30 43 H 1.9528 -2.1031 1.755 0
M  V30 44 H 0.4663 -3.0234 1.8315 0
M  V30 45 H -3.4959 -3.3504 -0.3012 0
M  V30 46 H 4.6802 -4.3124 -0.3909 0
M  V30 47 H 3.2185 -5.3 -0.3567 0
M  V30 48 H 2.2383 -4.1691 3.0906 0
M  V30 49 H 1.7222 -5.1646 1.7462 0
M  V30 50 H -1.5363 1.6086 -3.1075 0
M  V30 51 H -3.0815 2.4404 -3.1241 0
M  V30 52 H -5.3231 2.2112 -2.8029 0
M  V30 53 H -6.0017 -2.3503 -0.9038 0
M  V30 54 H 4.0144 -3.5526 3.7118 0
M  V30 55 H 6.507 -4.5897 1.0698 0
M  V30 56 H 6.5142 -5.6705 2.4802 0
M  V30 57 H 5.5585 -6.105 1.049 0
M  V30 58 H -7.5978 1.2705 -2.5703 0
M  V30 59 H 0.1391 2.8329 -1.9849 0
M  V30 60 H -3.8896 3.0676 -0.4702 0
M  V30 61 H -7.9398 -0.9864 -1.6281 0
M  V30 62 H -3.1445 4.5708 1.3045 0
M  V30 63 H 1.9399 4.0792 -0.8591 0
M  V30 64 H -1.3299 5.8277 2.4474 0
M  V30 65 H 1.0418 6.4554 2.6162 0
M  V30 66 H 2.6382 7.5161 1.3493 0
M  V30 67 H 3.8441 3.7665 0.7003 0
M  V30 68 H 4.9934 5.0581 0.8964 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 1 8 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 31 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 9 13
M  V30 38 1 11 14
M  V30 39 2 15 17
M  V30 40 1 24 27
M  V30 41 1 29 30
M  V30 42 2 33 34
M  V30 43 1 3 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 9 45
M  V30 51 1 10 46
M  V30 52 1 10 47
M  V30 53 1 11 48
M  V30 54 1 11 49
M  V30 55 1 16 50
M  V30 56 1 16 51
M  V30 57 1 19 52
M  V30 58 1 21 53
M  V30 59 1 22 54
M  V30 60 1 23 55
M  V30 61 1 23 56
M  V30 62 1 23 57
M  V30 63 1 24 58
M  V30 64 1 25 59
M  V30 65 1 26 60
M  V30 66 1 27 61
M  V30 67 1 29 62
M  V30 68 1 31 63
M  V30 69 1 32 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448062

>  <DATABASE_ID>
DB02112

>  <SMILES>
CC(=N)N1CCC(CC1)OC1=CC=C2C(=C1)N(CC1=CC=C3C=CC(=CC3=C1)C(N)=N)C1=C2C=CC=C1

$$$$
DB01891
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 O -0.5499 2.1226 -2.3587 0
M  V30 2 C -1.7512 2.0676 -2.5756 0
M  V30 3 O -2.3428 1.9697 -3.7854 0
M  V30 4 N -2.6998 2.0484 -1.6034 0
M  V30 5 C -1.4442 1.9258 -4.9008 0
M  V30 6 C -2.3855 2.1215 -0.1807 0 CFG=2
M  V30 7 C -1.082 0.4984 -5.221 0
M  V30 8 C -2.0662 0.7233 0.4011 0
M  V30 9 C -3.5275 2.7874 0.5759 0
M  V30 10 C 0.1613 -0.0233 -4.8379 0
M  V30 11 C -1.9956 -0.3365 -5.8793 0
M  V30 12 O -2.4539 0.3515 1.5088 0
M  V30 13 N -1.1838 -0.0254 -0.3454 0
M  V30 14 C 0.4919 -1.3483 -5.125 0
M  V30 15 C -1.6628 -1.6614 -6.1664 0
M  V30 16 C -0.7378 -1.3571 0.0633 0 CFG=2
M  V30 17 C -0.4185 -2.1656 -5.7921 0
M  V30 18 C 0.5081 -1.1293 0.9487 0
M  V30 19 C -0.4542 -2.2535 -1.1606 0
M  V30 20 O 1.6618 -1.2272 0.5385 0
M  V30 21 N 0.1974 -0.7172 2.2276 0
M  V30 22 C -1.6868 -2.3563 -2.0687 0
M  V30 23 C -0.0412 -3.6662 -0.7305 0
M  V30 24 C 1.2105 -0.4602 3.2519 0 CFG=2
M  V30 25 C 0.5686 -0.5107 4.6528 0
M  V30 26 C 1.8994 0.8971 2.9974 0
M  V30 27 O -0.0868 -1.7638 4.8551 0
M  V30 28 C 3.0711 1.1701 3.9103 0
M  V30 29 C 2.994 2.1619 4.8975 0
M  V30 30 C 4.2543 0.4301 3.7801 0
M  V30 31 C 4.0775 2.401 5.7445 0
M  V30 32 C 5.336 0.6708 4.628 0
M  V30 33 C 5.247 1.6547 5.6109 0
M  V30 34 H -3.6497 1.8867 -1.9087 0
M  V30 35 H -0.5547 2.5475 -4.7376 0
M  V30 36 H -1.9644 2.3694 -5.7581 0
M  V30 37 H -1.4773 2.7254 -0.0597 0
M  V30 38 H -3.7379 3.7821 0.1682 0
M  V30 39 H -3.2844 2.8998 1.6379 0
M  V30 40 H -4.4475 2.1961 0.5047 0
M  V30 41 H 0.8792 0.5993 -4.3061 0
M  V30 42 H -2.9729 0.0422 -6.1705 0
M  V30 43 H -0.6826 0.4301 -1.1054 0
M  V30 44 H 1.4585 -1.7434 -4.8222 0
M  V30 45 H -2.3755 -2.3016 -6.6797 0
M  V30 46 H -1.5203 -1.8178 0.6803 0
M  V30 47 H -0.1604 -3.1979 -6.0133 0
M  V30 48 H 0.3648 -1.8219 -1.7503 0
M  V30 49 H -0.7855 -0.5884 2.4648 0
M  V30 50 H -1.9554 -1.3826 -2.4903 0
M  V30 51 H -1.4967 -3.0347 -2.907 0
M  V30 52 H -2.5535 -2.738 -1.5178 0
M  V30 53 H -0.8244 -4.1418 -0.1299 0
M  V30 54 H 0.1426 -4.2986 -1.6058 0
M  V30 55 H 0.8786 -3.6562 -0.1386 0
M  V30 56 H 1.9396 -1.2765 3.1719 0
M  V30 57 H -0.1804 0.2806 4.7668 0
M  V30 58 H 1.3232 -0.4 5.4373 0
M  V30 59 H 1.1598 1.7049 3.0832 0
M  V30 60 H 2.2629 0.9538 1.9631 0
M  V30 61 H -0.435 -1.758 5.763 0
M  V30 62 H 2.0912 2.7573 5.0133 0
M  V30 63 H 4.3401 -0.3362 3.0112 0
M  V30 64 H 4.011 3.1726 6.5072 0
M  V30 65 H 6.2494 0.092 4.518 0
M  V30 66 H 6.0911 1.843 6.2689 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 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 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 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 15 17
M  V30 34 1 32 33
M  V30 35 1 4 34
M  V30 36 1 5 35
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 9 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 13 43
M  V30 45 1 14 44
M  V30 46 1 15 45
M  V30 47 1 16 46
M  V30 48 1 17 47
M  V30 49 1 19 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 22 51
M  V30 53 1 22 52
M  V30 54 1 23 53
M  V30 55 1 23 54
M  V30 56 1 23 55
M  V30 57 1 24 56
M  V30 58 1 25 57
M  V30 59 1 25 58
M  V30 60 1 26 59
M  V30 61 1 26 60
M  V30 62 1 27 61
M  V30 63 1 29 62
M  V30 64 1 30 63
M  V30 65 1 31 64
M  V30 66 1 32 65
M  V30 67 1 33 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 16 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444425

>  <DATABASE_ID>
DB01891

>  <SMILES>
[H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C

$$$$
DB01718
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -7.0983 -2.079 -3.1584 0 CHG=1
M  V30 2 C -5.8315 -1.2485 -2.88 0
M  V30 3 C -6.7667 -3.5501 -3.3805 0
M  V30 4 C -7.7376 -1.5347 -4.4408 0
M  V30 5 C -8.1138 -1.9481 -2.0291 0
M  V30 6 C -5.0773 -1.6768 -1.6203 0
M  V30 7 C -3.8345 -0.8039 -1.416 0
M  V30 8 C -3.0646 -1.216 -0.1599 0
M  V30 9 C -1.8242 -0.3443 0.0431 0
M  V30 10 C -1.0542 -0.7563 1.299 0
M  V30 11 C 0.1866 0.1162 1.5026 0
M  V30 12 C 0.957 -0.301 2.7573 0
M  V30 13 C 2.1455 0.6114 3.0738 0
M  V30 14 C 3.2582 0.5472 2.0252 0
M  V30 15 C 4.4665 1.3861 2.448 0
M  V30 16 C 5.5789 1.3273 1.3996 0
M  V30 17 C 6.7875 2.1655 1.8227 0
M  V30 18 C 7.8972 2.1076 0.7705 0
M  V30 19 C 9.171 2.8436 1.1916 0
M  V30 20 C 8.986 4.3467 1.3317 0
M  V30 21 H -6.1509 -0.2024 -2.7981 0
M  V30 22 H -5.1888 -1.3465 -3.7633 0
M  V30 23 H -7.6766 -4.0637 -3.7065 0
M  V30 24 H -5.9926 -3.6182 -4.1501 0
M  V30 25 H -6.4193 -3.9829 -2.4392 0
M  V30 26 H -7.0167 -1.6391 -5.2571 0
M  V30 27 H -8.6408 -2.1147 -4.6535 0
M  V30 28 H -7.9896 -0.482 -4.2811 0
M  V30 29 H -9.0401 -2.4422 -2.3386 0
M  V30 30 H -7.7184 -2.438 -1.1359 0
M  V30 31 H -8.2912 -0.8847 -1.8442 0
M  V30 32 H -5.718 -1.5867 -0.7369 0
M  V30 33 H -4.7627 -2.7228 -1.6953 0
M  V30 34 H -4.1341 0.2481 -1.3342 0
M  V30 35 H -3.1795 -0.887 -2.2918 0
M  V30 36 H -2.765 -2.2679 -0.2412 0
M  V30 37 H -3.7194 -1.1329 0.7161 0
M  V30 38 H -2.1238 0.7077 0.1247 0
M  V30 39 H -1.1696 -0.4271 -0.8329 0
M  V30 40 H -0.754 -1.8081 1.2176 0
M  V30 41 H -1.7095 -0.6736 2.1748 0
M  V30 42 H -0.114 1.1674 1.588 0
M  V30 43 H 0.8309 0.0322 0.6204 0
M  V30 44 H 1.3055 -1.3355 2.6514 0
M  V30 45 H 0.2759 -0.2841 3.6174 0
M  V30 46 H 2.5541 0.3136 4.0476 0
M  V30 47 H 1.7967 1.6457 3.1813 0
M  V30 48 H 2.888 0.9142 1.0614 0
M  V30 49 H 3.5676 -0.4948 1.8804 0
M  V30 50 H 4.8489 1.0219 3.4093 0
M  V30 51 H 4.1561 2.4277 2.5967 0
M  V30 52 H 5.1976 1.6924 0.4381 0
M  V30 53 H 5.8877 0.2855 1.2507 0
M  V30 54 H 7.1709 1.798 2.7823 0
M  V30 55 H 6.4684 3.2027 1.9752 0
M  V30 56 H 7.5306 2.5201 -0.1773 0
M  V30 57 H 8.1556 1.0586 0.5795 0
M  V30 58 H 9.5449 2.4324 2.1365 0
M  V30 59 H 9.9446 2.6573 0.4371 0
M  V30 60 H 9.9488 4.8257 1.5376 0
M  V30 61 H 8.5819 4.7807 0.4117 0
M  V30 62 H 8.3114 4.5931 2.157 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 2 21
M  V30 21 1 2 22
M  V30 22 1 3 23
M  V30 23 1 3 24
M  V30 24 1 3 25
M  V30 25 1 4 26
M  V30 26 1 4 27
M  V30 27 1 4 28
M  V30 28 1 5 29
M  V30 29 1 5 30
M  V30 30 1 5 31
M  V30 31 1 6 32
M  V30 32 1 6 33
M  V30 33 1 7 34
M  V30 34 1 7 35
M  V30 35 1 8 36
M  V30 36 1 8 37
M  V30 37 1 9 38
M  V30 38 1 9 39
M  V30 39 1 10 40
M  V30 40 1 10 41
M  V30 41 1 11 42
M  V30 42 1 11 43
M  V30 43 1 12 44
M  V30 44 1 12 45
M  V30 45 1 13 46
M  V30 46 1 13 47
M  V30 47 1 14 48
M  V30 48 1 14 49
M  V30 49 1 15 50
M  V30 50 1 15 51
M  V30 51 1 16 52
M  V30 52 1 16 53
M  V30 53 1 17 54
M  V30 54 1 17 55
M  V30 55 1 18 56
M  V30 56 1 18 57
M  V30 57 1 19 58
M  V30 58 1 19 59
M  V30 59 1 20 60
M  V30 60 1 20 61
M  V30 61 1 20 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2681

>  <DATABASE_ID>
DB01718

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

$$$$
DB02163
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 -2.3895 0.154 0.4621 0
M  V30 2 C -1.0327 0.0883 0.1847 0
M  V30 3 C -0.1466 1.1109 0.5639 0
M  V30 4 C -0.521 -1.0543 -0.4463 0
M  V30 5 C 1.2215 0.9806 0.2739 0
M  V30 6 C -0.6284 2.3499 1.2664 0
M  V30 7 C 0.8465 -1.1917 -0.7206 0
M  V30 8 C 1.7124 -0.1561 -0.3685 0
M  V30 9 C 1.3595 -2.4067 -1.4335 0
M  V30 10 H -2.7962 0.9898 0.8549 0
M  V30 11 H -3.011 -0.5694 0.1297 0
M  V30 12 H -1.2004 -1.8543 -0.7309 0
M  V30 13 H 1.918 1.7692 0.5495 0
M  V30 14 H 0.1986 3.0278 1.5026 0
M  V30 15 H -1.3324 2.8966 0.6308 0
M  V30 16 H -1.1163 2.0865 2.2104 0
M  V30 17 H 2.7753 -0.2278 -0.5858 0
M  V30 18 H 1.3058 -2.2559 -2.516 0
M  V30 19 H 2.3985 -2.6136 -1.1566 0
M  V30 20 H 0.7713 -3.2917 -1.1689 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 7 9
M  V30 9 1 7 8
M  V30 10 1 1 10
M  V30 11 1 1 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 6 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7259

>  <DATABASE_ID>
DB02163

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

$$$$
DB02114
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 -3.4767 1.6985 -0.6945 0
M  V30 2 C -2.2622 1.1161 -0.3818 0
M  V30 3 C -2.0393 0.5686 0.8813 0
M  V30 4 C -1.2569 1.0064 -1.3422 0
M  V30 5 C -0.8236 -0.0515 1.1908 0
M  V30 6 C -0.0389 0.3875 -1.0395 0
M  V30 7 C 0.195 -0.1479 0.234 0
M  V30 8 C 1.5059 -0.8255 0.5892 0
M  V30 9 C 2.6876 0.1413 0.4795 0
M  V30 10 C 1.7421 -2.0743 -0.2638 0
M  V30 11 H -4.1752 1.8352 0.0224 0
M  V30 12 H -3.6088 2.1522 -1.5875 0
M  V30 13 H -2.8125 0.6195 1.643 0
M  V30 14 H -1.4106 1.4041 -2.3416 0
M  V30 15 H -0.6844 -0.4618 2.1884 0
M  V30 16 H 0.7221 0.3265 -1.8134 0
M  V30 17 H 1.4562 -1.1547 1.6358 0
M  V30 18 H 2.8485 0.4771 -0.5507 0
M  V30 19 H 2.5246 1.0306 1.0989 0
M  V30 20 H 3.611 -0.3394 0.8201 0
M  V30 21 H 1.8619 -1.8292 -1.3247 0
M  V30 22 H 2.6487 -2.5964 0.061 0
M  V30 23 H 0.9028 -2.7733 -0.1754 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 6 7
M  V30 11 1 1 11
M  V30 12 1 1 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 8 17
M  V30 18 1 9 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 10 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7464

>  <DATABASE_ID>
DB02114

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

$$$$
DB02255
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 0.7067 0.0 4.4039 0
M  V30 2 C 0.2663 -0.4611 3.3533 0
M  V30 3 N -0.8088 -1.3254 3.3164 0
M  V30 4 C 0.9309 -0.223 1.9787 0 CFG=1
M  V30 5 C -1.53 -1.7038 4.5007 0
M  V30 6 N -0.0496 0.288 1.0117 0
M  V30 7 C 2.1494 0.7028 2.1199 0
M  V30 8 C -0.8617 -0.5399 0.2797 0
M  V30 9 C 2.8127 1.0432 0.8147 0
M  V30 10 O -0.9049 -1.7512 0.4792 0
M  V30 11 C -1.6851 0.1705 -0.7907 0 CFG=1
M  V30 12 C 3.4124 0.1465 -0.13 0
M  V30 13 C 2.9501 2.3165 0.2959 0
M  V30 14 C -0.7306 0.5703 -1.9334 0
M  V30 15 C -2.8084 -0.7383 -1.3337 0
M  V30 16 C 3.8598 0.9134 -1.2072 0
M  V30 17 C 3.6092 -1.2491 -0.1801 0
M  V30 18 N 3.5752 2.2261 -0.9167 0
M  V30 19 C -0.1142 1.9369 -1.7143 0
M  V30 20 C -3.9146 -1.0949 -0.3153 0
M  V30 21 C 4.4782 0.3573 -2.3336 0
M  V30 22 C 4.2266 -1.8223 -1.2983 0
M  V30 23 O -0.3155 2.635 -0.7213 0
M  V30 24 N 0.6999 2.3482 -2.7381 0
M  V30 25 C -4.8938 -2.0875 -0.9489 0
M  V30 26 C -4.6783 0.1359 0.176 0
M  V30 27 C 4.6522 -1.0283 -2.3595 0
M  V30 28 O 1.2923 3.6233 -2.6051 0
M  V30 29 H -1.0512 -1.75 2.4209 0
M  V30 30 H 1.2627 -1.2069 1.6261 0
M  V30 31 H -1.6954 -0.8297 5.1362 0
M  V30 32 H -0.9419 -2.4455 5.0471 0
M  V30 33 H -2.488 -2.136 4.2032 0
M  V30 34 H -0.0872 1.2945 0.8543 0
M  V30 35 H 2.8927 0.2388 2.781 0
M  V30 36 H 1.8428 1.6357 2.6128 0
M  V30 37 H -2.1388 1.0616 -0.3447 0
M  V30 38 H 2.6393 3.2784 0.6822 0
M  V30 39 H -1.2743 0.6246 -2.8847 0
M  V30 40 H 0.0785 -0.16 -2.0552 0
M  V30 41 H -2.3655 -1.667 -1.718 0
M  V30 42 H -3.2803 -0.2443 -2.1938 0
M  V30 43 H 3.2907 -1.8853 0.6398 0
M  V30 44 H 3.7689 3.0055 -1.5312 0
M  V30 45 H -3.4682 -1.5865 0.5563 0
M  V30 46 H 4.8211 0.9768 -3.1558 0
M  V30 47 H 4.3776 -2.8985 -1.3331 0
M  V30 48 H 0.9564 1.789 -3.5444 0
M  V30 49 H -4.3736 -2.9961 -1.2698 0
M  V30 50 H -5.3908 -1.6534 -1.8232 0
M  V30 51 H -5.6671 -2.3834 -0.2319 0
M  V30 52 H -4.0351 0.796 0.7653 0
M  V30 53 H -5.0856 0.7118 -0.6617 0
M  V30 54 H -5.5137 -0.1573 0.8211 0
M  V30 55 H 5.1351 -1.4917 -3.2167 0
M  V30 56 H 0.901 3.9421 -1.7614 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 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 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 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 24 28
M  V30 28 1 16 18
M  V30 29 1 22 27
M  V30 30 1 3 29
M  V30 31 1 4 30
M  V30 32 1 5 31
M  V30 33 1 5 32
M  V30 34 1 5 33
M  V30 35 1 6 34
M  V30 36 1 7 35
M  V30 37 1 7 36
M  V30 38 1 11 37
M  V30 39 1 13 38
M  V30 40 1 14 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 15 42
M  V30 44 1 17 43
M  V30 45 1 18 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 22 47
M  V30 49 1 24 48
M  V30 50 1 25 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 26 54
M  V30 56 1 27 55
M  V30 57 1 28 56
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
>  <Molecule Name>
132519

>  <DATABASE_ID>
DB02255

>  <SMILES>
CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)CC(=O)NO

$$$$
DB01968
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.8569 1.8705 -0.4673 0
M  V30 2 C 1.1121 0.3259 0.2644 0
M  V30 3 C 0.167 -0.6146 0.3813 0
M  V30 4 N -1.1427 -0.5722 0.0175 0
M  V30 5 H -0.1542 1.5371 -1.2809 0
M  V30 6 H 2.1094 0.1234 0.6436 0
M  V30 7 H 0.4368 -1.5643 0.8425 0
M  V30 8 H -1.753 -1.3568 0.2165 0
M  V30 9 H -1.5503 0.2953 -0.3092 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 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
17754199

>  <DATABASE_ID>
DB01968

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

$$$$
DB01931
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.1791 -3.3539 0.5025 0
M  V30 2 C -1.2993 -2.1707 -0.398 0
M  V30 3 C -0.6534 -1.0612 0.1712 0
M  V30 4 C -1.2543 -2.3722 -1.7836 0
M  V30 5 C -0.6495 -0.7675 1.6407 0
M  V30 6 C 0.0384 -0.1564 -0.668 0
M  V30 7 C -0.5712 -1.4762 -2.5989 0
M  V30 8 O -1.2091 -1.4688 2.4733 0
M  V30 9 C 0.0699 0.438 2.1197 0
M  V30 10 N 0.6893 0.9554 -0.1261 0
M  V30 11 C 0.0735 -0.3724 -2.0499 0
M  V30 12 Cl -0.5224 -1.7334 -4.2988 0
M  V30 13 C 0.6867 1.2158 1.2243 0
M  V30 14 C 1.4019 2.4206 1.7331 0
M  V30 15 O 1.4974 2.794 2.8865 0
M  V30 16 O 1.9722 3.103 0.7169 0
M  V30 17 H -1.7545 -3.2313 -2.2259 0
M  V30 18 H 0.0591 0.63 3.1859 0
M  V30 19 H 1.1932 1.6202 -0.7076 0
M  V30 20 H 0.6036 0.3194 -2.6997 0
M  V30 21 H 2.4044 3.8594 1.169 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 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 11
M  V30 17 1 10 13
M  V30 18 1 4 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 16 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1779

>  <DATABASE_ID>
DB01931

>  <SMILES>
OC(=O)C1=CC(O)=C2C(Cl)=CC(Cl)=CC2=N1

$$$$
DB02106
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 Br -1.0516 0.8088 2.9143 0
M  V30 2 C -0.2365 -0.8297 3.4225 0
M  V30 3 C -0.5025 -2.032 2.755 0
M  V30 4 C 0.6384 -0.8089 4.5148 0
M  V30 5 O -1.3811 -2.0777 1.6983 0
M  V30 6 C 0.0732 -3.2187 3.2238 0
M  V30 7 C 1.2418 -1.9909 4.9677 0
M  V30 8 C -0.9165 -1.684 0.4588 0
M  V30 9 Br -0.2935 -4.8927 2.4069 0
M  V30 10 C 0.9474 -3.196 4.3149 0
M  V30 11 C 2.192 -1.9676 6.1487 0
M  V30 12 C -1.9104 -1.3085 -0.4544 0
M  V30 13 C 0.4251 -1.6683 0.0735 0
M  V30 14 C 3.6823 -2.0691 5.7823 0
M  V30 15 C -1.5827 -0.8843 -1.7536 0
M  V30 16 C 0.771 -1.2385 -1.2066 0
M  V30 17 O 4.0994 -1.0417 4.9104 0
M  V30 18 O 3.9912 -3.3041 5.1739 0
M  V30 19 C -0.2221 -0.8365 -2.0955 0
M  V30 20 C -2.648 -0.5281 -2.7723 0 CFG=1
M  V30 21 O 0.1954 -0.3695 -3.3114 0
M  V30 22 O -3.9689 -0.587 -2.2724 0
M  V30 23 N -2.4373 0.7684 -3.4068 0
M  V30 24 C -2.5501 1.8925 -2.4602 0
M  V30 25 C -2.247 3.2329 -3.151 0
M  V30 26 C -0.8222 3.3459 -3.6423 0
M  V30 27 C 0.2339 3.4987 -2.7332 0
M  V30 28 C -0.534 3.2769 -5.012 0
M  V30 29 C 1.5515 3.5787 -3.1859 0
M  V30 30 C 0.7843 3.3584 -5.4629 0
M  V30 31 C 1.8264 3.5087 -4.5501 0
M  V30 32 H 0.8447 0.1323 5.0224 0
M  V30 33 H 1.4066 -4.121 4.6618 0
M  V30 34 H 2.029 -1.0389 6.7101 0
M  V30 35 H 1.9211 -2.794 6.8182 0
M  V30 36 H -2.9471 -1.3351 -0.1266 0
M  V30 37 H 1.2175 -1.9807 0.7456 0
M  V30 38 H 4.271 -1.9905 6.7029 0
M  V30 39 H 1.8137 -1.2022 -1.5099 0
M  V30 40 H 3.4938 -1.0768 4.1502 0
M  V30 41 H 4.963 -3.3457 5.1708 0
M  V30 42 H -2.587 -1.2867 -3.5632 0
M  V30 43 H -0.4752 0.2829 -3.6143 0
M  V30 44 H -4.1336 -1.5228 -2.069 0
M  V30 45 H -3.1881 0.8701 -4.0892 0
M  V30 46 H -3.5676 1.9394 -2.0538 0
M  V30 47 H -1.8638 1.7666 -1.6154 0
M  V30 48 H -2.9467 3.3905 -3.9821 0
M  V30 49 H -2.4348 4.0523 -2.4449 0
M  V30 50 H 0.0374 3.5475 -1.6645 0
M  V30 51 H -1.3347 3.1502 -5.7366 0
M  V30 52 H 2.364 3.6895 -2.4728 0
M  V30 53 H 0.9988 3.2989 -6.5265 0
M  V30 54 H 2.853 3.5662 -4.9012 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 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 1 20 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 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 7 10
M  V30 32 1 16 19
M  V30 33 1 30 31
M  V30 34 1 4 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 13 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 20 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 27 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 30 53
M  V30 56 1 31 54
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
>  <Molecule Name>
5287509

>  <DATABASE_ID>
DB02106

>  <SMILES>
OC(O)CC1=CC(Br)=C(OC2=CC(C(O)NCCC3=CC=CC=C3)=C(O)C=C2)C(Br)=C1

$$$$
DB01726
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 0.7704 -1.6184 -1.4642 0
M  V30 2 C 0.5344 -0.5314 -0.6663 0
M  V30 3 C -0.5098 -0.5612 0.2679 0
M  V30 4 C 1.3255 0.5971 -0.8479 0
M  V30 5 N -1.2893 -1.7054 0.4363 0
M  V30 6 C -0.811 0.6165 0.9533 0
M  V30 7 C 1.044 1.75 -0.1188 0
M  V30 8 C -0.0307 1.7638 0.7714 0
M  V30 9 H -0.0798 -2.0935 -1.48 0
M  V30 10 H 2.1368 0.5837 -1.5688 0
M  V30 11 H -2.0279 -1.6687 1.129 0
M  V30 12 H -0.8227 -2.6006 0.3484 0
M  V30 13 H -1.6426 0.6502 1.6513 0
M  V30 14 H 1.6489 2.6419 -0.2579 0
M  V30 15 H -0.2631 2.6695 1.3259 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 1 9
M  V30 10 1 4 10
M  V30 11 1 5 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5801

>  <DATABASE_ID>
DB01726

>  <SMILES>
NC1=CC=CC=C1O

$$$$
DB02463
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 3.6219 0.4718 0.6291 0
M  V30 2 C 3.2027 1.7772 0.6715 0
M  V30 3 C 1.831 2.0835 0.5977 0
M  V30 4 C 4.1643 2.7824 0.8233 0
M  V30 5 C 0.8014 1.06 0.3497 0
M  V30 6 C 1.4665 3.4421 0.6195 0
M  V30 7 C 3.7724 4.118 0.8783 0
M  V30 8 N -0.499 1.1811 0.7936 0
M  V30 9 C 0.8603 -0.1439 -0.3322 0
M  V30 10 C 2.4254 4.4488 0.7712 0
M  V30 11 C -1.2559 0.0921 0.4224 0
M  V30 12 C -0.4192 -0.7567 -0.293 0
M  V30 13 C -2.6009 -0.1995 0.6679 0
M  V30 14 C -0.9423 -1.9616 -0.7985 0
M  V30 15 C -3.1027 -1.4029 0.1593 0
M  V30 16 C -2.2922 -2.2856 -0.5697 0
M  V30 17 C -2.8415 -3.5409 -1.0936 0
M  V30 18 N -3.4348 -4.3764 -0.2692 0 CHG=1
M  V30 19 N -2.7249 -3.8061 -2.3765 0
M  V30 20 H 4.5838 0.4485 0.76 0
M  V30 21 H 5.2214 2.544 0.8963 0
M  V30 22 H 0.4295 3.7444 0.4983 0
M  V30 23 H 4.518 4.9013 0.9928 0
M  V30 24 H -0.8407 1.9506 1.3517 0
M  V30 25 H 1.7466 -0.538 -0.8134 0
M  V30 26 H 2.1198 5.4924 0.7918 0
M  V30 27 H -3.2349 0.4826 1.2279 0
M  V30 28 H -0.2831 -2.6321 -1.3435 0
M  V30 29 H -4.154 -1.6308 0.3319 0
M  V30 30 H -3.4833 -4.154 0.7205 0
M  V30 31 H -3.8271 -5.2567 -0.5718 0
M  V30 32 H -3.0786 -4.6548 -2.7946 0
M  V30 33 H -2.2812 -3.1282 -2.9895 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 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 10
M  V30 20 2 11 12
M  V30 21 1 15 16
M  V30 22 1 1 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 7 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1507

>  <DATABASE_ID>
DB02463

>  <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC=C2O)C=C1

$$$$
DB02472
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 0.3193 1.5975 1.1181 0
M  V30 2 C 0.321 0.1884 0.8196 0 CFG=1
M  V30 3 C 1.6931 2.0714 1.0905 0 CFG=1
M  V30 4 N -0.7566 -0.0965 -0.088 0
M  V30 5 C 1.6997 -0.1245 0.2089 0 CFG=1
M  V30 6 C 2.589 0.8491 0.9527 0 CFG=2
M  V30 7 C 1.8139 3.0296 -0.097 0
M  V30 8 C -1.0625 -1.3899 -0.5197 0
M  V30 9 C -2.022 0.6174 -0.0514 0
M  V30 10 O 2.1527 -1.4635 0.4165 0
M  V30 11 O 2.8956 0.3125 2.2476 0
M  V30 12 O 0.9395 4.1429 0.0885 0
M  V30 13 N -0.2266 -2.432 -0.5707 0
M  V30 14 C -2.3789 -1.422 -0.932 0
M  V30 15 N -3.0391 -0.2103 -0.7116 0
M  V30 16 C -0.7834 -3.5516 -1.0816 0
M  V30 17 C -2.8293 -2.62 -1.4095 0
M  V30 18 N -2.0507 -3.7052 -1.5121 0
M  V30 19 O -4.1364 -2.7786 -1.7719 0
M  V30 20 H 0.1721 -0.3536 1.762 0
M  V30 21 H 1.8604 2.6095 2.03 0
M  V30 22 H 1.7156 0.0905 -0.8663 0
M  V30 23 H 3.5405 1.0446 0.4503 0
M  V30 24 H 2.8343 3.4109 -0.1966 0
M  V30 25 H 1.5225 2.5474 -1.0353 0
M  V30 26 H -2.3372 0.8036 0.9825 0
M  V30 27 H -1.9339 1.5809 -0.5657 0
M  V30 28 H 1.4344 -2.0299 0.0524 0
M  V30 29 H 3.1011 -0.6332 2.0874 0
M  V30 30 H 0.1099 3.7774 0.4503 0
M  V30 31 H -3.5997 0.1943 -1.4482 0
M  V30 32 H -0.1429 -4.4254 -1.1529 0
M  V30 33 H -4.5885 -1.9889 -1.4311 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 1 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 5 6
M  V30 20 1 14 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 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 15 31
M  V30 34 1 16 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
>  <Molecule Name>
5288579

>  <DATABASE_ID>
DB02472

>  <SMILES>
[H]N1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]

$$$$
DB02464
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 -2.6293 0.1545 -0.309 0
M  V30 2 C -1.4518 0.1315 -1.1686 0
M  V30 3 C -0.1802 0.0717 -0.3621 0
M  V30 4 C 0.1814 1.1388 0.4736 0
M  V30 5 C 0.6629 -1.0461 -0.4332 0
M  V30 6 C 1.3604 1.0907 1.2189 0
M  V30 7 C 1.8427 -1.0927 0.3124 0
M  V30 8 C 2.1912 -0.0247 1.1371 0
M  V30 9 H -2.6035 -0.6613 0.301 0
M  V30 10 H -3.4636 0.0605 -0.8836 0
M  V30 11 H -1.4363 1.0274 -1.7995 0
M  V30 12 H -1.5165 -0.7304 -1.8423 0
M  V30 13 H -0.4669 2.0096 0.5498 0
M  V30 14 H 0.407 -1.8891 -1.0703 0
M  V30 15 H 1.627 1.9229 1.8647 0
M  V30 16 H 2.4899 -1.9634 0.2503 0
M  V30 17 H 3.1087 -0.0623 1.7181 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 1 10
M  V30 11 1 2 11
M  V30 12 1 2 12
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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7504

>  <DATABASE_ID>
DB02464

>  <SMILES>
NCC1=CC=CC=C1

$$$$
DB02119
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 0.551 -2.8366 -1.4963 0
M  V30 2 C 1.0344 -1.928 -0.8229 0
M  V30 3 N 2.342 -1.9823 -0.3724 0
M  V30 4 C 0.1825 -0.7091 -0.4684 0
M  V30 5 C 2.7896 -1.0025 0.3364 0
M  V30 6 N -1.1262 -0.6464 -0.9305 0
M  V30 7 C 0.7739 0.251 0.2857 0
M  V30 8 N 2.0712 0.0906 0.6783 0
M  V30 9 N 4.0556 -1.0117 0.7977 0
M  V30 10 C -1.8233 0.4031 -0.5978 0
M  V30 11 N 0.0617 1.3731 0.6466 0
M  V30 12 C -1.3359 1.5433 0.2923 0
M  V30 13 C -3.2619 0.4816 -1.0725 0
M  V30 14 O -4.0958 -0.182 -0.1383 0
M  V30 15 H 2.4797 0.8242 1.2303 0
M  V30 16 H 4.6265 -1.8149 0.5631 0
M  V30 17 H 4.4623 -0.284 1.3614 0
M  V30 18 H 0.5042 2.0665 1.2336 0
M  V30 19 H -1.9485 1.563 1.1993 0
M  V30 20 H -1.4686 2.4891 -0.2418 0
M  V30 21 H -3.3669 0.006 -2.0522 0
M  V30 22 H -3.5758 1.5259 -1.1505 0
M  V30 23 H -3.8318 -1.1225 -0.1658 0
M  V30 END ATOM
M  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 13 14
M  V30 14 1 7 8
M  V30 15 1 11 12
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 9 17
M  V30 19 1 11 18
M  V30 20 1 12 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 24 1 14 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
218

>  <DATABASE_ID>
DB02119

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

$$$$
DB02057
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 -2.0418 -1.6489 1.0205 0
M  V30 2 C -1.4106 -0.7369 1.5202 0
M  V30 3 N -1.3132 -0.4167 2.8425 0
M  V30 4 C -0.6001 0.2372 0.7848 0
M  V30 5 O -0.4989 0.7164 3.037 0
M  V30 6 C -0.1224 1.0407 1.7388 0
M  V30 7 C -0.4675 0.2237 -0.6955 0
M  V30 8 C 0.7633 2.2273 1.5941 0
M  V30 9 C 0.368 -0.9528 -1.228 0 CFG=2
M  V30 10 N 1.7834 -0.8958 -0.7903 0
M  V30 11 C 0.3147 -0.9061 -2.7566 0
M  V30 12 O 1.0513 -0.2589 -3.4872 0
M  V30 13 O -0.6961 -1.6302 -3.275 0
M  V30 14 H -1.7549 -0.8831 3.6198 0
M  V30 15 H -0.0371 1.1702 -1.047 0
M  V30 16 H -1.473 0.1877 -1.1359 0
M  V30 17 H 1.6784 2.088 2.1784 0
M  V30 18 H 1.0553 2.4042 0.5553 0
M  V30 19 H 0.2549 3.1251 1.9596 0
M  V30 20 H -0.0399 -1.9149 -0.8987 0
M  V30 21 H 2.2356 -0.0979 -1.2412 0
M  V30 22 H 1.8338 -0.742 0.2142 0
M  V30 23 H -0.5948 -1.5252 -4.2439 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 5 6
M  V30 14 1 3 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 13 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
>  <Molecule Name>
158397

>  <DATABASE_ID>
DB02057

>  <SMILES>
CC1=C(C[C@H](N)C(O)=O)C(O)=NO1

$$$$
DB02446
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 0.2321 1.7805 2.788 0
M  V30 2 C 0.6117 2.2604 1.7019 0
M  V30 3 O 1.4303 3.1905 1.3952 0 CHG=-1
M  V30 4 C 0.0764 1.612 0.3884 0 CFG=1
M  V30 5 N 0.9717 2.0622 -0.7523 0 CHG=1
M  V30 6 C 0.0186 0.0898 0.4654 0
M  V30 7 C -0.393 -0.5705 -0.8472 0
M  V30 8 C -0.9183 -1.9833 -0.6958 0
M  V30 9 O -1.8803 -2.3879 -1.3482 0
M  V30 10 N -0.2188 -2.8061 0.1433 0
M  V30 11 O -0.6817 -4.1362 0.2474 0
M  V30 12 H -0.9098 2.0395 0.1755 0
M  V30 13 H 1.7845 1.4604 -0.8953 0
M  V30 14 H 0.4926 2.3379 -1.6085 0
M  V30 15 H 1.3905 2.9263 -0.3146 0
M  V30 16 H -0.69 -0.1962 1.2537 0
M  V30 17 H 0.9941 -0.3014 0.7827 0
M  V30 18 H -1.1914 0.0159 -1.3187 0
M  V30 19 H 0.4524 -0.6006 -1.5437 0
M  V30 20 H 0.5436 -2.5407 0.7568 0
M  V30 21 H -1.4825 -4.129 -0.3222 0
M  V30 END ATOM
M  V30 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 10 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 10 20
M  V30 20 1 11 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
>  <Molecule Name>
91825600

>  <DATABASE_ID>
DB02446

>  <SMILES>
N[C@@H](CCC(=O)NO)C(O)=O

$$$$
DB01986
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 F 2.4943 0.2336 1.1686 0
M  V30 2 C 1.3023 -0.2494 0.7867 0
M  V30 3 C 0.441 0.541 0.0128 0
M  V30 4 C 0.9597 -1.5396 1.1771 0
M  V30 5 C -0.8054 0.0132 -0.3666 0
M  V30 6 C 0.867 1.9245 -0.3864 0
M  V30 7 C -0.2658 -2.0669 0.7904 0
M  V30 8 N -1.6968 0.728 -1.1519 0
M  V30 9 C -1.1376 -1.2939 0.0202 0
M  V30 10 H 1.6532 -2.1215 1.775 0
M  V30 11 H 0.1748 2.6668 0.0244 0
M  V30 12 H 1.8679 2.1692 -0.0165 0
M  V30 13 H 0.8911 2.0138 -1.4773 0
M  V30 14 H -0.545 -3.0753 1.0826 0
M  V30 15 H -2.6063 0.3452 -1.3703 0
M  V30 16 H -1.5146 1.6896 -1.4012 0
M  V30 17 H -2.0908 -1.7234 -0.2793 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 7 9
M  V30 10 1 4 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
285553

>  <DATABASE_ID>
DB01986

>  <SMILES>
CC1=C(N)C=CC=C1F

$$$$
DB01977
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2687 1.5067 2.0623 0
M  V30 2 C 1.3301 1.2365 0.869 0
M  V30 3 N 2.125 1.8523 -0.0805 0
M  V30 4 C 0.4329 0.171 0.3397 0
M  V30 5 C 3.093 2.8517 0.1486 0
M  V30 6 C -0.8347 0.0199 0.9159 0
M  V30 7 C 0.838 -0.6891 -0.6856 0
M  V30 8 C 3.6161 3.1456 1.4091 0
M  V30 9 C 3.5696 3.5555 -0.9647 0
M  V30 10 C -1.7186 -0.9685 0.4567 0
M  V30 11 C -0.0336 -1.6773 -1.1509 0
M  V30 12 C 4.5899 4.1382 1.5573 0
M  V30 13 C 4.5426 4.5474 -0.8164 0
M  V30 14 C -1.3148 -1.8254 -0.5951 0
M  V30 15 C -2.9939 -1.1242 1.0235 0
M  V30 16 C 5.052 4.8395 0.4461 0
M  V30 17 C -2.1991 -2.814 -1.0552 0
M  V30 18 C -3.8647 -2.1122 0.5595 0
M  V30 19 C -3.4676 -2.9528 -0.4812 0
M  V30 20 C -4.3916 -4.0068 -0.9725 0
M  V30 21 N -4.5197 -4.2778 -2.2322 0
M  V30 22 N -5.1336 -4.727 -0.0976 0
M  V30 23 H 1.9486 1.6275 -1.0504 0
M  V30 24 H -1.129 0.6831 1.7287 0
M  V30 25 H 1.836 -0.6261 -1.1111 0
M  V30 26 H 3.29 2.6121 2.297 0
M  V30 27 H 3.1862 3.3492 -1.9601 0
M  V30 28 H 0.3002 -2.3413 -1.9463 0
M  V30 29 H 4.9861 4.3595 2.5452 0
M  V30 30 H 4.9012 5.0922 -1.6857 0
M  V30 31 H -3.3204 -0.4721 1.8318 0
M  V30 32 H 5.808 5.6111 0.5655 0
M  V30 33 H -1.8913 -3.4951 -1.8455 0
M  V30 34 H -4.8544 -2.204 0.9989 0
M  V30 35 H -3.9468 -3.6514 -2.8045 0
M  V30 36 H -5.0286 -4.6676 0.9042 0
M  V30 37 H -5.735 -5.4432 -0.4844 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 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 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 15 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 11 14
M  V30 23 1 13 16
M  V30 24 2 18 19
M  V30 25 1 3 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 17 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447732

>  <DATABASE_ID>
DB01977

>  <SMILES>
NC(=N)C1=CC=C2C=C(C=CC2=C1)C(=O)NC1=CC=CC=C1

$$$$
DB01874
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 -2.2319 -2.2319 -0.956 0
M  V30 2 C -1.4097 -1.5404 -0.3517 0
M  V30 3 C -1.8512 -0.3716 0.5064 0
M  V30 4 C 0.0631 -1.8975 -0.3525 0
M  V30 5 C -0.7675 0.7122 0.5558 0 CFG=1
M  V30 6 C 0.9316 -0.6419 -0.2065 0 CFG=2
M  V30 7 N 0.476 0.0611 1.007 0
M  V30 8 C -0.4428 1.2495 -0.8431 0
M  V30 9 C 0.6853 0.3503 -1.3493 0
M  V30 10 C 1.4629 1.018 1.507 0
M  V30 11 H -2.0628 -0.7536 1.5117 0
M  V30 12 H -2.7769 0.0398 0.0892 0
M  V30 13 H 0.2415 -2.5902 0.4778 0
M  V30 14 H 0.2989 -2.4115 -1.2908 0
M  V30 15 H -1.0978 1.5109 1.2301 0
M  V30 16 H 1.9835 -0.9449 -0.1523 0
M  V30 17 H -0.0875 2.2853 -0.7868 0
M  V30 18 H -1.3071 1.233 -1.5155 0
M  V30 19 H 1.5802 0.9562 -1.535 0
M  V30 20 H 0.4193 -0.1428 -2.2901 0
M  V30 21 H 2.3724 0.491 1.816 0
M  V30 22 H 1.0755 1.5247 2.3979 0
M  V30 23 H 1.7463 1.7841 0.7778 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 11 1 8 9
M  V30 12 1 3 11
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 8 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 10 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446337

>  <DATABASE_ID>
DB01874

>  <SMILES>
CN1[C@H]2CC[C@@H]1CC(=O)C2

$$$$
DB02401
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.615 -1.2919 0.3228 0
M  V30 2 C -1.177 -0.1645 0.3589 0
M  V30 3 N -1.7197 0.9753 0.845 0
M  V30 4 C 0.1525 0.2575 -0.1476 0
M  V30 5 O -0.801 2.0284 0.6651 0
M  V30 6 N 0.3651 1.5282 0.0346 0
M  V30 7 C 1.1574 -0.6318 -0.7998 0
M  V30 8 O 1.1577 -0.9069 -1.9816 0
M  V30 9 O 2.0676 -1.0832 0.0691 0
M  V30 10 H -2.6136 1.1273 1.2842 0
M  V30 11 H 2.6779 -1.6293 -0.4694 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 8
M  V30 8 1 7 9
M  V30 9 1 5 6
M  V30 10 1 3 10
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448650

>  <DATABASE_ID>
DB02401

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

$$$$
DB02215
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2737 -0.3917 1.1755 0
M  V30 2 C -1.1514 0.0173 1.4639 0
M  V30 3 N -0.0485 -0.3417 0.7132 0
M  V30 4 C -0.8722 0.8884 2.592 0
M  V30 5 C -0.1442 -1.3014 -0.3839 0 CFG=2
M  V30 6 O -1.923 1.2506 3.3964 0
M  V30 7 C 0.283 1.4814 3.0764 0
M  V30 8 C 0.2346 -2.6744 0.1704 0
M  V30 9 C 0.8045 -0.9398 -1.5324 0
M  V30 10 C -1.4375 2.0556 4.3731 0
M  V30 11 C -0.0842 2.2302 4.2224 0
M  V30 12 O 1.0332 -2.8955 1.0697 0
M  V30 13 O -0.3591 -3.693 -0.4827 0
M  V30 14 C 0.5296 0.429 -2.1872 0
M  V30 15 C -0.8664 0.5105 -2.8057 0
M  V30 16 C 1.5867 0.7106 -3.2584 0
M  V30 17 H 0.874 -0.1193 1.0583 0
M  V30 18 H -1.1818 -1.3586 -0.7284 0
M  V30 19 H 1.2761 1.3929 2.6608 0
M  V30 20 H 1.838 -0.9496 -1.1589 0
M  V30 21 H 0.7552 -1.725 -2.2988 0
M  V30 22 H -2.167 2.4163 5.0853 0
M  V30 23 H 0.5569 2.8237 4.8591 0
M  V30 24 H -0.045 -4.4963 -0.017 0
M  V30 25 H 0.6136 1.2145 -1.426 0
M  V30 26 H -1.6459 0.448 -2.0405 0
M  V30 27 H -1.0289 -0.2974 -3.5269 0
M  V30 28 H -1.0042 1.4629 -3.3291 0
M  V30 29 H 2.5926 0.6962 -2.8258 0
M  V30 30 H 1.5504 -0.0358 -4.0591 0
M  V30 31 H 1.4323 1.6974 -3.7078 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 10 11
M  V30 17 1 3 17
M  V30 18 1 5 18
M  V30 19 1 7 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 15 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
774282

>  <DATABASE_ID>
DB02215

>  <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O

$$$$
DB02130
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 -1.5848 -0.9506 3.1716 0
M  V30 2 C -0.83 -1.0611 2.2211 0
M  V30 3 O -0.0199 -2.1337 2.1214 0
M  V30 4 C -0.6826 -0.109 1.096 0
M  V30 5 C 0.2157 -0.3294 0.0505 0
M  V30 6 C -1.4691 1.0358 1.0929 0
M  V30 7 C 0.3287 0.5976 -1.0021 0
M  V30 8 C -1.35 1.951 0.0432 0
M  V30 9 O 1.2045 0.4211 -2.0583 0
M  V30 10 C -0.4615 1.7863 -1.042 0
M  V30 11 C 2.0136 -0.7382 -2.0731 0
M  V30 12 O -0.4102 2.6698 -1.9663 0 CHG=-1
M  V30 13 H -0.2397 -2.6469 2.9244 0
M  V30 14 H 0.8218 -1.2252 0.0659 0
M  V30 15 H -2.1762 1.2342 1.8919 0
M  V30 16 H -1.976 2.8439 0.0585 0
M  V30 17 H 2.6889 -0.7631 -1.2114 0
M  V30 18 H 2.6332 -0.7033 -2.9745 0
M  V30 19 H 1.4056 -1.6471 -2.1277 0
M  V30 END ATOM
M  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 1 8 10
M  V30 13 1 3 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 11 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54675858

>  <DATABASE_ID>
DB02130

>  <SMILES>
COC1=CC(=CC=C1O)C([O-])=O

$$$$
DB02413
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 S -0.4776 0.5572 -0.7165 0
M  V30 2 C 0.0807 0.209 0.9977 0
M  V30 3 C -1.917 -0.5743 -0.7627 0
M  V30 4 C 1.3782 0.9553 1.3029 0 CFG=2
M  V30 5 C -2.5287 -0.6319 -2.1606 0
M  V30 6 N 2.3936 0.7241 0.1914 0 CHG=1
M  V30 7 C 1.9081 0.3411 2.6207 0
M  V30 8 O -1.6535 -1.3062 -3.0604 0
M  V30 9 O 1.2356 0.5309 3.6557 0
M  V30 10 O 2.9938 -0.2867 2.3953 0 CHG=-1
M  V30 11 H 0.221 -0.8734 1.097 0
M  V30 12 H -0.7097 0.5152 1.6914 0
M  V30 13 H -1.5795 -1.5719 -0.465 0
M  V30 14 H -2.6606 -0.2137 -0.0458 0
M  V30 15 H 1.2367 2.0375 1.3831 0
M  V30 16 H -3.4655 -1.1975 -2.1251 0
M  V30 17 H -2.7453 0.3681 -2.5512 0
M  V30 18 H 1.9571 0.4084 -0.6786 0
M  V30 19 H 3.0043 1.5309 0.0668 0
M  V30 20 H 2.9928 -0.0266 0.6091 0
M  V30 21 H -2.0804 -1.2931 -3.9346 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 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 6 20
M  V30 20 1 8 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
>  <Molecule Name>
40424802

>  <DATABASE_ID>
DB02413

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

$$$$
DB02311
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 -0.9259 0.6733 -0.6733 0 CFG=2
M  V30 2 O -1.0551 1.7412 -1.72 0
M  V30 3 C 0.8412 0.2707 -0.5106 0
M  V30 4 C -1.4287 -0.8916 -1.4301 0
M  V30 5 S 1.2179 -0.8438 0.874 0
M  V30 6 C 0.978 0.3105 2.2486 0
M  V30 7 H 1.3884 1.2087 -0.3764 0
M  V30 8 H 1.1875 -0.1806 -1.4447 0
M  V30 9 H -1.2833 -1.7127 -0.7254 0
M  V30 10 H -2.4897 -0.8254 -1.6835 0
M  V30 11 H -0.8533 -1.0696 -2.3415 0
M  V30 12 H 1.2324 -0.1936 3.1848 0
M  V30 13 H 1.6311 1.1798 2.1368 0
M  V30 14 H -0.0637 0.6349 2.307 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 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 4 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 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9543427

>  <DATABASE_ID>
DB02311

>  <SMILES>
CSC[S@](C)=O

$$$$
DB02232
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7763 -0.854 -2.0972 0
M  V30 2 C -0.4365 -0.4044 -0.8539 0
M  V30 3 C 0.8414 0.09 -0.6072 0
M  V30 4 C -1.3937 -0.4182 0.1506 0
M  V30 5 O 1.8058 0.0263 -1.571 0
M  V30 6 C 1.1636 0.6256 0.6317 0
M  V30 7 C -1.0723 0.1029 1.4056 0
M  V30 8 C 0.2008 0.6316 1.643 0
M  V30 9 H -0.3257 -0.2605 -2.7259 0
M  V30 10 H -2.3861 -0.8135 -0.0432 0
M  V30 11 H 1.6637 -0.8205 -2.0325 0
M  V30 12 H 2.1584 1.019 0.8168 0
M  V30 13 H -1.8168 0.1049 2.1979 0
M  V30 14 H 0.4445 1.0411 2.6202 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 1 9
M  V30 10 1 4 10
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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
289

>  <DATABASE_ID>
DB02232

>  <SMILES>
OC1=CC=CC=C1O

$$$$
DB01927
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 -1.5767 -1.2612 -1.7345 0
M  V30 2 C -0.8449 -0.6865 -0.9331 0
M  V30 3 C -0.2226 0.6228 -1.2806 0
M  V30 4 C -0.5718 -1.2838 0.4053 0
M  V30 5 C 0.5579 1.2644 -0.3934 0
M  V30 6 C -0.5525 1.0971 -2.6692 0
M  V30 7 C 0.2087 -0.6422 1.2925 0
M  V30 8 C -1.2329 -2.6181 0.616 0
M  V30 9 C 0.831 0.6672 0.945 0
M  V30 10 C 1.219 2.5989 -0.604 0
M  V30 11 C 0.5385 -1.1164 2.6812 0
M  V30 12 O 1.5628 1.2419 1.7464 0
M  V30 13 H -0.3384 0.312 -3.4032 0
M  V30 14 H 0.0221 1.9706 -2.9827 0
M  V30 15 H -1.6147 1.3551 -2.7382 0
M  V30 16 H -0.9117 -3.1282 1.526 0
M  V30 17 H -0.9993 -3.2965 -0.2123 0
M  V30 18 H -2.3202 -2.4972 0.6682 0
M  V30 19 H 0.8976 3.109 -1.5139 0
M  V30 20 H 2.3062 2.4781 -0.6562 0
M  V30 21 H 0.9852 3.2773 0.2244 0
M  V30 22 H -0.0361 -1.9897 2.9948 0
M  V30 23 H 1.6006 -1.3742 2.7503 0
M  V30 24 H 0.3244 -0.3312 3.4152 0
M  V30 END ATOM
M  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 7 11
M  V30 11 2 9 12
M  V30 12 1 7 9
M  V30 13 1 6 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 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
>  <Molecule Name>
68238

>  <DATABASE_ID>
DB01927

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

$$$$
DB02411
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0374 3.5148 2.3954 0
M  V30 2 O 1.1831 2.6008 3.5088 0
M  V30 3 O 0.3261 4.7673 2.5349 0
M  V30 4 N 0.2969 2.6272 1.1152 0
M  V30 5 C 2.6406 3.889 1.7364 0
M  V30 6 C 0.9376 1.2877 0.8467 0
M  V30 7 C -1.1908 2.5279 1.2717 0
M  V30 8 C 3.7844 3.3213 2.3041 0
M  V30 9 C 2.7376 4.7704 0.655 0
M  V30 10 C 0.7426 0.9244 -0.6416 0 CFG=1
M  V30 11 C -1.8556 3.4804 0.2762 0
M  V30 12 C 5.0355 3.6245 1.7675 0
M  V30 13 C 3.9922 5.0678 0.1249 0
M  V30 14 O 1.1905 2.0303 -1.4371 0
M  V30 15 C 1.5079 -0.3691 -1.0155 0 CFG=1
M  V30 16 C -3.3906 3.3688 0.2552 0
M  V30 17 C 5.1379 4.4934 0.6791 0
M  V30 18 N 0.95 -1.5179 -0.2793 0
M  V30 19 C 1.5711 -0.621 -2.5511 0
M  V30 20 C -3.9582 4.234 -0.8728 0
M  V30 21 C -4.0225 3.7775 1.5867 0
M  V30 22 C 1.6192 -2.2188 0.6944 0
M  V30 23 C 0.4106 -1.4308 -3.0816 0
M  V30 24 O 2.7679 -1.9322 1.0317 0
M  V30 25 C 0.7529 -3.2441 1.4817 0 CFG=1
M  V30 26 C 0.6016 -2.7931 -3.3495 0
M  V30 27 C -0.8753 -0.8846 -3.1834 0
M  V30 28 N -0.4937 -3.6545 0.8082 0
M  V30 29 C 1.606 -4.4292 1.9404 0
M  V30 30 C -0.49 -3.6205 -3.5805 0
M  V30 31 C -1.9732 -1.7207 -3.3905 0
M  V30 32 C -0.5213 -4.521 -0.2609 0
M  V30 33 C 2.1623 -4.161 3.3169 0
M  V30 34 C -1.7745 -3.0952 -3.5035 0
M  V30 35 O 0.5019 -4.9432 -0.7882 0
M  V30 36 C -1.9128 -4.9713 -0.6915 0
M  V30 37 O 1.6668 -4.626 4.3374 0
M  V30 38 N 3.2404 -3.3341 3.367 0
M  V30 39 O -2.7929 -4.0051 -3.4647 0
M  V30 40 C -2.8916 -3.8186 -0.9467 0
M  V30 41 C -3.6262 -3.8941 -2.3007 0
M  V30 42 H 2.0118 1.3488 1.0452 0
M  V30 43 H 0.5135 0.5265 1.5104 0
M  V30 44 H -1.4851 2.7606 2.3004 0
M  V30 45 H -1.5311 1.5029 1.0846 0
M  V30 46 H 3.7118 2.6469 3.1544 0
M  V30 47 H 1.8465 5.2266 0.2299 0
M  V30 48 H -0.3257 0.7979 -0.8461 0
M  V30 49 H -1.5601 4.5138 0.4976 0
M  V30 50 H -1.4723 3.2638 -0.7292 0
M  V30 51 H 5.9328 3.186 2.198 0
M  V30 52 H 4.0802 5.7497 -0.7175 0
M  V30 53 H 0.902 2.8312 -0.9546 0
M  V30 54 H 2.5495 -0.222 -0.7002 0
M  V30 55 H -3.6656 2.3266 0.0493 0
M  V30 56 H 6.1157 4.7281 0.2643 0
M  V30 57 H 0.054 -1.8928 -0.575 0
M  V30 58 H 1.6599 0.3116 -3.1192 0
M  V30 59 H 2.4987 -1.1713 -2.7609 0
M  V30 60 H -3.5493 3.928 -1.8416 0
M  V30 61 H -3.7182 5.2921 -0.7218 0
M  V30 62 H -5.048 4.1378 -0.9269 0
M  V30 63 H -3.7338 3.0948 2.3915 0
M  V30 64 H -3.7224 4.791 1.8741 0
M  V30 65 H -5.1158 3.7551 1.5207 0
M  V30 66 H 0.3963 -2.6825 2.3567 0
M  V30 67 H 1.5928 -3.2398 -3.2928 0
M  V30 68 H -1.0346 0.182 -3.044 0
M  V30 69 H -1.3649 -3.435 1.275 0
M  V30 70 H 2.4324 -4.6346 1.25 0
M  V30 71 H 1.0103 -5.3474 2.0144 0
M  V30 72 H -0.3389 -4.6897 -3.7059 0
M  V30 73 H -2.9746 -1.3022 -3.41 0
M  V30 74 H -2.3057 -5.6141 0.1058 0
M  V30 75 H -1.8008 -5.6046 -1.5782 0
M  V30 76 H 3.6531 -3.1216 4.265 0
M  V30 77 H 3.5895 -2.8466 2.5426 0
M  V30 78 H -3.6496 -3.8182 -0.153 0
M  V30 79 H -2.3801 -2.8534 -0.8672 0
M  V30 80 H -4.2997 -3.036 -2.4162 0
M  V30 81 H -4.2656 -4.7847 -2.2987 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 39 41
M  V30 41 1 13 17
M  V30 42 1 31 34
M  V30 43 1 40 41
M  V30 44 1 6 42
M  V30 45 1 6 43
M  V30 46 1 7 44
M  V30 47 1 7 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 11 50
M  V30 53 1 12 51
M  V30 54 1 13 52
M  V30 55 1 14 53
M  V30 56 1 15 54
M  V30 57 1 16 55
M  V30 58 1 17 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 20 62
M  V30 65 1 21 63
M  V30 66 1 21 64
M  V30 67 1 21 65
M  V30 68 1 25 66
M  V30 69 1 26 67
M  V30 70 1 27 68
M  V30 71 1 28 69
M  V30 72 1 29 70
M  V30 73 1 29 71
M  V30 74 1 30 72
M  V30 75 1 31 73
M  V30 76 1 36 74
M  V30 77 1 36 75
M  V30 78 1 38 76
M  V30 79 1 38 77
M  V30 80 1 40 78
M  V30 81 1 40 79
M  V30 82 1 41 80
M  V30 83 1 41 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 15 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
466959

>  <DATABASE_ID>
DB02411

>  <SMILES>
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

$$$$
DB02449
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 S -0.8068 -2.018 1.8564 0
M  V30 2 O -2.0059 -1.5461 2.5121 0
M  V30 3 O 0.3014 -2.5767 2.5969 0
M  V30 4 N -1.2966 -3.1451 0.7159 0
M  V30 5 C -0.1803 -0.6861 0.8647 0
M  V30 6 C -0.2905 -3.6882 -0.2343 0 CFG=2
M  V30 7 C -1.0697 0.1957 0.2572 0
M  V30 8 C 1.1918 -0.5194 0.7017 0
M  V30 9 C -0.3654 -2.8695 -1.5125 0
M  V30 10 C -0.6178 -5.1435 -0.5875 0
M  V30 11 C -0.5749 1.2297 -0.5468 0
M  V30 12 C 1.6669 0.5212 -0.1045 0
M  V30 13 O -1.3689 -2.3291 -1.9555 0
M  V30 14 O 0.8118 -2.7724 -2.158 0
M  V30 15 C -0.2172 -6.1143 0.4814 0
M  V30 16 C 0.802 1.4244 -0.748 0
M  V30 17 C -1.0112 -6.5571 1.5886 0
M  V30 18 C 1.0008 -6.7595 0.5789 0
M  V30 19 N 1.3 2.4381 -1.5521 0
M  V30 20 C -0.2406 -7.4602 2.3211 0
M  V30 21 C -2.3161 -6.2711 2.0403 0
M  V30 22 N 0.9765 -7.5578 1.6906 0
M  V30 23 C 0.4953 3.0697 -2.6011 0
M  V30 24 C 2.4649 3.2201 -1.1208 0
M  V30 25 C -0.7088 -8.0939 3.4787 0
M  V30 26 C -2.7999 -6.8938 3.1967 0
M  V30 27 C -0.0319 4.4169 -2.1094 0
M  V30 28 C 1.9902 4.5712 -0.5811 0
M  V30 29 C -2.0059 -7.793 3.9031 0
M  V30 30 C 1.1279 5.3068 -1.6242 0
M  V30 31 C 0.6323 6.647 -1.1103 0
M  V30 32 C 1.0032 7.8287 -1.7697 0
M  V30 33 C -0.1984 6.7417 0.0166 0
M  V30 34 C 0.5563 9.0706 -1.3135 0
M  V30 35 C -0.6444 7.984 0.4718 0
M  V30 36 C -0.2671 9.1481 -0.193 0
M  V30 37 H -2.2189 -2.9454 0.3253 0
M  V30 38 H 0.7167 -3.6086 0.189 0
M  V30 39 H -2.1434 0.0876 0.3928 0
M  V30 40 H 1.8995 -1.1934 1.1792 0
M  V30 41 H -0.1007 -5.4265 -1.5146 0
M  V30 42 H -1.6892 -5.2549 -0.8007 0
M  V30 43 H -1.3014 1.9003 -0.997 0
M  V30 44 H 2.7418 0.5965 -0.249 0
M  V30 45 H 0.6359 -2.1605 -2.905 0
M  V30 46 H 1.8843 -6.7153 -0.0436 0
M  V30 47 H -2.9425 -5.5645 1.5054 0
M  V30 48 H 1.7396 -8.1372 2.0105 0
M  V30 49 H -0.3229 2.429 -2.9481 0
M  V30 50 H 1.1332 3.2315 -3.4796 0
M  V30 51 H 3.1271 3.3771 -1.9813 0
M  V30 52 H 3.0677 2.7233 -0.3545 0
M  V30 53 H -0.0899 -8.7896 4.0351 0
M  V30 54 H -3.8029 -6.6656 3.5482 0
M  V30 55 H -0.7543 4.2548 -1.3003 0
M  V30 56 H -0.5754 4.9156 -2.9212 0
M  V30 57 H 1.421 4.4061 0.3424 0
M  V30 58 H 2.8595 5.1835 -0.3117 0
M  V30 59 H -2.3973 -8.2632 4.802 0
M  V30 60 H 1.7728 5.4965 -2.4945 0
M  V30 61 H 1.6453 7.7934 -2.6468 0
M  V30 62 H -0.507 5.8468 0.5526 0
M  V30 63 H 0.8516 9.9781 -1.8334 0
M  V30 64 H -1.2868 8.0418 1.3466 0
M  V30 65 H -0.6145 10.1145 0.1621 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 1 15 17
M  V30 17 2 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 19 24
M  V30 24 1 20 25
M  V30 25 2 21 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 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 12 16
M  V30 37 1 20 22
M  V30 38 1 26 29
M  V30 39 1 28 30
M  V30 40 1 35 36
M  V30 41 1 4 37
M  V30 42 1 6 38
M  V30 43 1 7 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 14 45
M  V30 50 1 18 46
M  V30 51 1 21 47
M  V30 52 1 22 48
M  V30 53 1 23 49
M  V30 54 1 23 50
M  V30 55 1 24 51
M  V30 56 1 24 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 27 55
M  V30 60 1 27 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 29 59
M  V30 64 1 30 60
M  V30 65 1 32 61
M  V30 66 1 33 62
M  V30 67 1 34 63
M  V30 68 1 35 64
M  V30 69 1 36 65
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
>  <Molecule Name>
444789

>  <DATABASE_ID>
DB02449

>  <SMILES>
[H][C@@](CC1=CNC2=CC=CC=C12)(NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1)C(O)=O

$$$$
DB01776
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 -1.0855 -2.4048 -1.2406 0
M  V30 2 C -0.5085 -1.2109 -0.9209 0
M  V30 3 C -0.4384 -0.8654 0.4251 0
M  V30 4 C -0.0034 -0.3653 -1.9031 0
M  V30 5 C 0.1374 0.352 0.8081 0
M  V30 6 C 0.5847 0.8423 -1.528 0
M  V30 7 C 0.6599 1.1975 -0.1789 0
M  V30 8 C 0.2473 0.7156 2.2588 0
M  V30 9 H -1.0635 -2.5079 -2.2057 0
M  V30 10 H -0.8351 -1.5489 1.1713 0
M  V30 11 H -0.0541 -0.6282 -2.9545 0
M  V30 12 H 0.9887 1.5087 -2.2857 0
M  V30 13 H 1.1283 2.1395 0.0978 0
M  V30 14 H -0.5879 0.2978 2.8307 0
M  V30 15 H 1.1856 0.3319 2.6707 0
M  V30 16 H 0.2201 1.8023 2.3923 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 6 7
M  V30 9 1 1 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
342

>  <DATABASE_ID>
DB01776

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

$$$$
DB01854
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 Br 3.8268 0.976 -0.2439 0
M  V30 2 C 2.1133 0.35 0.2301 0
M  V30 3 C 1.8803 -0.1965 1.4832 0
M  V30 4 C 1.0564 0.4287 -0.6705 0
M  V30 5 N 0.6747 -0.6684 1.8832 0
M  V30 6 C -0.2045 -0.0375 -0.2864 0
M  V30 7 C -0.3378 -0.5845 0.9838 0
M  V30 8 C -1.3264 0.0424 -1.2472 0
M  V30 9 O -1.1205 0.1748 -2.447 0
M  V30 10 N -2.6031 -0.0052 -0.7629 0
M  V30 11 H 2.6717 -0.279 2.2232 0
M  V30 12 H 1.2027 0.8489 -1.6628 0
M  V30 13 H -1.2738 -1.0046 1.3369 0
M  V30 14 H -2.8613 -0.0223 0.2122 0
M  V30 15 H -3.3499 0.0593 -1.4445 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 6 7
M  V30 11 1 3 11
M  V30 12 1 4 12
M  V30 13 1 7 13
M  V30 14 1 10 14
M  V30 15 1 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1808

>  <DATABASE_ID>
DB01854

>  <SMILES>
NC(=O)C1=CN=CC(Br)=C1

$$$$
DB02056
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 -2.9003 1.7237 -2.4295 0
M  V30 2 C -2.3166 1.2533 -1.4597 0
M  V30 3 C -0.9712 0.5432 -1.5257 0 CFG=2
M  V30 4 C -2.8734 1.3004 -0.0639 0
M  V30 5 C -1.1424 -0.7779 -2.2309 0
M  V30 6 C -0.609 0.3946 -0.0302 0 CFG=2
M  V30 7 C -1.9896 0.2874 0.6506 0 CFG=1
M  V30 8 C -0.3846 -1.1611 -3.272 0
M  V30 9 C 0.2623 1.5879 0.4284 0
M  V30 10 O -1.9509 0.5283 2.0413 0
M  V30 11 C -0.5395 -2.4674 -3.995 0 CFG=1
M  V30 12 C 0.9326 1.3787 1.7584 0
M  V30 13 O -0.8024 -2.1628 -5.3615 0
M  V30 14 C 0.7198 -3.3389 -3.9371 0
M  V30 15 C 0.8256 2.1488 2.8534 0
M  V30 16 C 1.1784 -3.7437 -2.5321 0
M  V30 17 C -0.0407 3.3641 3.0246 0
M  V30 18 C 0.145 -4.5757 -1.77 0
M  V30 19 C 0.7113 4.6781 2.8064 0
M  V30 20 C 0.6899 -5.0264 -0.4141 0
M  V30 21 C 1.8254 4.9135 3.8265 0
M  V30 22 C -0.3348 -5.8467 0.3529 0
M  V30 23 C 2.4691 6.2604 3.6389 0
M  V30 24 O 2.2039 7.1023 2.7989 0
M  V30 25 O 3.4405 6.482 4.5468 0
M  V30 26 H -0.2588 1.1877 -2.0523 0
M  V30 27 H -2.7739 2.3078 0.3497 0
M  V30 28 H -3.9225 0.9945 -0.0471 0
M  V30 29 H -1.9274 -1.4435 -1.8754 0
M  V30 30 H -0.0393 -0.5275 0.1465 0
M  V30 31 H -2.3871 -0.7243 0.4988 0
M  V30 32 H 0.4002 -0.5046 -3.6442 0
M  V30 33 H -0.315 2.5172 0.4034 0
M  V30 34 H 1.0747 1.7261 -0.2975 0
M  V30 35 H -2.8514 0.4316 2.3965 0
M  V30 36 H -1.4021 -3.0302 -3.6222 0
M  V30 37 H 1.5958 0.5161 1.8151 0
M  V30 38 H -1.5407 -1.5285 -5.3726 0
M  V30 39 H 0.5508 -4.2423 -4.538 0
M  V30 40 H 1.5459 -2.8165 -4.4386 0
M  V30 41 H 1.398 1.8556 3.7328 0
M  V30 42 H 1.4386 -2.8516 -1.9502 0
M  V30 43 H 2.1028 -4.3264 -2.6322 0
M  V30 44 H -0.4676 3.3449 4.0351 0
M  V30 45 H -0.8993 3.3284 2.3453 0
M  V30 46 H -0.1315 -5.4538 -2.3658 0
M  V30 47 H -0.7673 -3.9909 -1.6102 0
M  V30 48 H -0.011 5.5025 2.8642 0
M  V30 49 H 1.1272 4.706 1.7909 0
M  V30 50 H 1.5963 -5.626 -0.5569 0
M  V30 51 H 0.9699 -4.1512 0.1837 0
M  V30 52 H 1.4143 4.8708 4.8411 0
M  V30 53 H 2.6053 4.1521 3.7224 0
M  V30 54 H 0.0754 -6.159 1.3183 0
M  V30 55 H -1.2419 -5.2638 0.5421 0
M  V30 56 H -0.6141 -6.7462 -0.2046 0
M  V30 57 H 3.777 7.3742 4.3196 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 6 7
M  V30 26 1 3 26
M  V30 27 1 4 27
M  V30 28 1 4 28
M  V30 29 1 5 29
M  V30 30 1 6 30
M  V30 31 1 7 31
M  V30 32 1 8 32
M  V30 33 1 9 33
M  V30 34 1 9 34
M  V30 35 1 10 35
M  V30 36 1 11 36
M  V30 37 1 12 37
M  V30 38 1 13 38
M  V30 39 1 14 39
M  V30 40 1 14 40
M  V30 41 1 15 41
M  V30 42 1 16 42
M  V30 43 1 16 43
M  V30 44 1 17 44
M  V30 45 1 17 45
M  V30 46 1 18 46
M  V30 47 1 18 47
M  V30 48 1 19 48
M  V30 49 1 19 49
M  V30 50 1 20 50
M  V30 51 1 20 51
M  V30 52 1 21 52
M  V30 53 1 21 53
M  V30 54 1 22 54
M  V30 55 1 22 55
M  V30 56 1 22 56
M  V30 57 1 25 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448457

>  <DATABASE_ID>
DB02056

>  <SMILES>
[H][C@](O)(CCCCC)\C=C\[C@@]1([H])C(=O)C[C@]([H])(O)[C@]1([H])C\C=C/CCCC(O)=O

$$$$
DB02274
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 -2.088 -4.8774 -1.3142 0
M  V30 2 C -1.5809 -4.0267 -2.0242 0
M  V30 3 O -1.2406 -4.3104 -3.2969 0
M  V30 4 C -1.2488 -2.6042 -1.66 0
M  V30 5 C -1.7223 -2.2607 -0.2481 0
M  V30 6 C -1.537 -0.7853 0.1157 0
M  V30 7 C -0.0706 -0.3542 0.1742 0
M  V30 8 C 0.0643 1.0887 0.66 0
M  V30 9 C 1.5162 1.5353 0.747 0
M  V30 10 O 2.4325 0.8815 0.2421 0
M  V30 11 C 1.7847 2.8516 1.502 0 CFG=1
M  V30 12 N 3.2391 3.0473 1.659 0
M  V30 13 C 1.1973 4.0417 0.7575 0
M  V30 14 H -1.4937 -5.251 -3.4063 0
M  V30 15 H -1.7376 -1.9436 -2.3844 0
M  V30 16 H -0.1637 -2.4851 -1.7389 0
M  V30 17 H -1.1983 -2.8901 0.482 0
M  V30 18 H -2.7882 -2.5055 -0.1548 0
M  V30 19 H -2.0008 -0.6144 1.0951 0
M  V30 20 H -2.0785 -0.1585 -0.6032 0
M  V30 21 H 0.3869 -0.445 -0.8174 0
M  V30 22 H 0.4859 -1.0211 0.8441 0
M  V30 23 H -0.3795 1.1838 1.6571 0
M  V30 24 H -0.461 1.7629 -0.024 0
M  V30 25 H 1.3423 2.7696 2.5003 0
M  V30 26 H 3.6241 2.2073 2.0981 0
M  V30 27 H 3.6594 3.0314 0.7254 0
M  V30 28 H 1.4448 4.9836 1.2594 0
M  V30 29 H 0.1054 3.974 0.7094 0
M  V30 30 H 1.5679 4.0941 -0.2724 0
M  V30 END ATOM
M  V30 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 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 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 11 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 13 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448124

>  <DATABASE_ID>
DB02274

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

$$$$
DB02415
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 S -2.3606 -0.7864 -2.5182 0 CFG=1
M  V30 2 O -3.41 -0.6038 -1.4614 0
M  V30 3 C -2.8993 0.1361 -3.9884 0
M  V30 4 C -0.9627 0.3043 -2.0861 0
M  V30 5 C -2.0964 -0.2629 -5.2154 0
M  V30 6 C -0.2688 -0.1985 -0.823 0
M  V30 7 O -2.5236 0.5105 -6.3307 0
M  V30 8 C 0.9139 0.6987 -0.4522 0
M  V30 9 C 1.7206 0.181 0.742 0
M  V30 10 C 0.9369 0.1912 2.0564 0
M  V30 11 C 1.8236 -0.2233 3.2329 0
M  V30 12 C 1.0424 -0.2181 4.5468 0
M  V30 13 C 1.92 -0.629 5.7183 0
M  V30 14 H -2.8431 1.2132 -3.8003 0
M  V30 15 H -3.957 -0.0963 -4.1553 0
M  V30 16 H -0.2615 0.3132 -2.9252 0
M  V30 17 H -1.349 1.3176 -1.9356 0
M  V30 18 H -1.0258 -0.0882 -5.0742 0
M  V30 19 H -2.2445 -1.3225 -5.45 0
M  V30 20 H -0.9897 -0.2278 0.002 0
M  V30 21 H 0.0828 -1.2264 -0.9758 0
M  V30 22 H -2.043 0.1852 -7.112 0
M  V30 23 H 0.5568 1.7144 -0.2423 0
M  V30 24 H 1.5896 0.7735 -1.3132 0
M  V30 25 H 2.6108 0.8129 0.8515 0
M  V30 26 H 2.0785 -0.834 0.5317 0
M  V30 27 H 0.0853 -0.495 1.9917 0
M  V30 28 H 0.5338 1.195 2.2368 0
M  V30 29 H 2.6763 0.4621 3.3105 0
M  V30 30 H 2.2301 -1.2256 3.0509 0
M  V30 31 H 0.6368 0.7827 4.7351 0
M  V30 32 H 0.1912 -0.9053 4.477 0
M  V30 33 H 1.3414 -0.6185 6.6474 0
M  V30 34 H 2.3161 -1.6395 5.5763 0
M  V30 35 H 2.7641 0.0579 5.8361 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 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 3 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 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 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 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9543425

>  <DATABASE_ID>
DB02415

>  <SMILES>
CCCCCCCC[S@@](=O)CCO

$$$$
DB01876
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 -1.6711 2.0692 -1.5118 0
M  V30 2 C -0.9959 1.2363 -0.9017 0
M  V30 3 C 0.2488 0.735 -1.461 0
M  V30 4 C -1.4263 0.7339 0.3928 0
M  V30 5 N 1.0864 -0.1394 -0.9339 0
M  V30 6 N 0.7188 1.1528 -2.6886 0
M  V30 7 N -0.8255 -0.1545 1.1637 0
M  V30 8 N -2.5915 1.1634 0.9934 0
M  V30 9 C 2.1065 -0.289 -1.837 0
M  V30 10 C 1.9038 0.5179 -2.9494 0
M  V30 11 C -1.6151 -0.2978 2.2747 0
M  V30 12 C -2.736 0.5183 2.1928 0
M  V30 13 C 3.2477 -1.1014 -1.7734 0
M  V30 14 C 2.7872 0.5724 -4.0309 0
M  V30 15 C -1.4362 -1.1116 3.4026 0
M  V30 16 C -3.7174 0.5792 3.186 0
M  V30 17 C 4.1526 -1.076 -2.8437 0
M  V30 18 C 3.9213 -0.2523 -3.9532 0
M  V30 19 C -2.3998 -1.0734 4.4203 0
M  V30 20 C -3.5217 -0.2414 4.3094 0
M  V30 21 C 4.898 -0.2419 -5.0738 0
M  V30 22 C -4.5216 -0.2147 5.41 0
M  V30 23 N 5.4411 -1.3273 -5.5244 0
M  V30 24 N 5.2528 0.9267 -5.66 0
M  V30 25 N -5.7956 -0.1703 5.1817 0
M  V30 26 N -4.1164 -0.2299 6.7024 0
M  V30 27 H 0.246 1.8199 -3.2828 0
M  V30 28 H -3.2224 1.8442 0.5931 0
M  V30 29 H 3.4183 -1.7308 -0.9064 0
M  V30 30 H 2.5945 1.1969 -4.8961 0
M  V30 31 H -0.5671 -1.7569 3.4733 0
M  V30 32 H -4.5705 1.2442 3.1064 0
M  V30 33 H 5.0494 -1.689 -2.7902 0
M  V30 34 H -2.275 -1.7162 5.2882 0
M  V30 35 H 5.0778 -2.151 -5.0355 0
M  V30 36 H 4.9892 1.8319 -5.3011 0
M  V30 37 H 5.9393 0.876 -6.4022 0
M  V30 38 H -5.9911 -0.2046 4.1775 0
M  V30 39 H -3.1499 -0.1654 6.9855 0
M  V30 40 H -4.8371 -0.1986 7.4122 0
M  V30 END ATOM
M  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 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 2 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 18 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 2 9 10
M  V30 27 2 11 12
M  V30 28 1 17 18
M  V30 29 1 19 20
M  V30 30 1 6 27
M  V30 31 1 8 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 19 34
M  V30 38 1 23 35
M  V30 39 1 24 36
M  V30 40 1 24 37
M  V30 41 1 25 38
M  V30 42 1 26 39
M  V30 43 1 26 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2281

>  <DATABASE_ID>
DB01876

>  <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C(N)=N

$$$$
DB02348
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0962 -0.0962 0.0 0
M  V30 2 F -1.1068 0.7967 -0.5438 0
M  V30 3 O 1.1987 0.2158 -1.0014 0
M  V30 4 O -0.4914 -1.4979 -0.0765 0 CHG=-1
M  V30 5 O 0.2959 0.463 1.4012 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
65241

>  <DATABASE_ID>
DB02348

>  <SMILES>
[O-]P([O-])(F)=O

$$$$
DB02202
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 1.0581 1.5119 -0.6801 0
M  V30 2 C 1.0721 0.4614 0.2827 0 CFG=2
M  V30 3 C 0.4776 -0.8164 -0.3124 0
M  V30 4 C 0.3787 0.9221 1.5587 0
M  V30 5 C -0.9657 -0.6888 -0.7816 0
M  V30 6 O -1.3962 -1.9489 -1.2829 0
M  V30 7 H 0.1818 1.9315 -0.6749 0
M  V30 8 H 2.125 0.2664 0.5162 0
M  V30 9 H 0.554 -1.6361 0.4129 0
M  V30 10 H 1.084 -1.1233 -1.1747 0
M  V30 11 H -0.6512 1.2404 1.3681 0
M  V30 12 H 0.3706 0.1311 2.3146 0
M  V30 13 H 0.8968 1.7937 1.9739 0
M  V30 14 H -1.631 -0.4092 0.0399 0
M  V30 15 H -1.0564 0.0507 -1.583 0
M  V30 16 H -2.2963 -1.8282 -1.631 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 5 6
M  V30 6 1 1 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446973

>  <DATABASE_ID>
DB02202

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

$$$$
DB02398
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 0.3948 0.7107 2.0544 0
M  V30 2 C 0.4904 0.4493 0.8612 0
M  V30 3 N 1.3081 1.0766 -0.061 0
M  V30 4 C -0.3866 -0.6168 0.2994 0
M  V30 5 C 2.2647 2.0785 0.2025 0
M  V30 6 C -1.6656 -0.7843 0.8459 0
M  V30 7 C 0.0463 -1.4607 -0.7281 0
M  V30 8 C 2.7704 2.7903 -0.8906 0
M  V30 9 C 2.7511 2.3654 1.4782 0
M  V30 10 C -2.5326 -1.7724 0.3544 0
M  V30 11 C -0.8079 -2.4491 -1.2245 0
M  V30 12 C 3.7355 3.7853 -0.707 0
M  V30 13 C 3.718 3.361 1.663 0
M  V30 14 C -2.0986 -2.6153 -0.6967 0
M  V30 15 C -3.8214 -1.9398 0.8866 0
M  V30 16 C 4.2181 4.0838 0.5733 0
M  V30 17 C -2.9652 -3.6045 -1.188 0
M  V30 18 C -4.6765 -2.9248 0.388 0
M  V30 19 C 5.2553 5.1591 0.7692 0
M  V30 20 C -4.2462 -3.7574 -0.6461 0
M  V30 21 N 6.519 4.8 0.136 0
M  V30 22 C -5.1567 -4.8027 -1.1801 0
M  V30 23 N -4.7375 -5.987 -1.4936 0
M  V30 24 N -6.4725 -4.5361 -1.3603 0
M  V30 25 H 1.1609 0.859 -1.0374 0
M  V30 26 H -1.9828 -0.133 1.6597 0
M  V30 27 H 1.0523 -1.3848 -1.1323 0
M  V30 28 H 2.4215 2.5882 -1.8994 0
M  V30 29 H 2.4023 1.8233 2.3522 0
M  V30 30 H -0.4524 -3.0995 -2.0219 0
M  V30 31 H 4.1208 4.3267 -1.569 0
M  V30 32 H 4.0753 3.5623 2.6705 0
M  V30 33 H -4.1674 -1.3051 1.7007 0
M  V30 34 H -2.6512 -4.244 -2.0101 0
M  V30 35 H -5.6626 -3.0508 0.8271 0
M  V30 36 H 4.8834 6.0994 0.3466 0
M  V30 37 H 5.4255 5.3361 1.8375 0
M  V30 38 H 6.8367 3.913 0.5249 0
M  V30 39 H 7.2232 5.4912 0.3856 0
M  V30 40 H -3.7417 -6.0947 -1.2803 0
M  V30 41 H -6.8783 -3.6197 -1.2434 0
M  V30 42 H -7.0449 -5.2801 -1.7388 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 2 14 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 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 11 14
M  V30 25 1 13 16
M  V30 26 2 18 20
M  V30 27 1 3 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 15 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 23 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447733

>  <DATABASE_ID>
DB02398

>  <SMILES>
NCC1=CC=C(NC(=O)C2=CC=C3C=C(C=CC3=C2)C(N)=N)C=C1

$$$$
DB02435
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 N 2.1558 -1.4625 -0.7695 0 CHG=1
M  V30 2 C 1.4558 -0.1543 -0.754 0
M  V30 3 C -0.0645 -0.3517 -0.8473 0
M  V30 4 C -0.6682 -1.1054 0.3513 0
M  V30 5 C -0.7741 1.0037 -1.0173 0
M  V30 6 C -0.6632 -0.2798 1.6366 0
M  V30 7 C -0.7745 1.8404 0.2613 0
M  V30 8 C -1.3537 1.0666 1.4416 0
M  V30 9 H 3.1751 -1.3317 -0.8146 0
M  V30 10 H 1.9623 -2.0146 0.0758 0
M  V30 11 H 1.8854 -2.0297 -1.5838 0
M  V30 12 H 1.8329 0.4002 -1.6191 0
M  V30 13 H 1.7712 0.3576 0.1586 0
M  V30 14 H -0.267 -0.9444 -1.7498 0
M  V30 15 H -0.1525 -2.056 0.5216 0
M  V30 16 H -1.7074 -1.3664 0.1104 0
M  V30 17 H -0.3116 1.5754 -1.8305 0
M  V30 18 H -1.814 0.8224 -1.3191 0
M  V30 19 H -1.1725 -0.8379 2.4307 0
M  V30 20 H 0.3665 -0.1209 1.9763 0
M  V30 21 H -1.3604 2.7526 0.1004 0
M  V30 22 H 0.2463 2.1617 0.4981 0
M  V30 23 H -1.263 1.6642 2.3556 0
M  V30 24 H -2.4256 0.9024 1.2749 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 1 6 8
M  V30 8 1 7 8
M  V30 9 1 1 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 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448748

>  <DATABASE_ID>
DB02435

>  <SMILES>
[NH3+]CC1CCCCC1

$$$$
DB01932
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 N 1.5342 -0.9202 -0.1533 0
M  V30 2 C 0.2035 -1.0351 -0.4588 0
M  V30 3 C 1.7532 0.2745 0.4777 0
M  V30 4 C -0.4467 0.1005 -0.0165 0
M  V30 5 C 0.5462 0.929 0.5759 0
M  V30 6 C -1.8944 0.406 -0.139 0
M  V30 7 H 2.2436 -1.6104 -0.3627 0
M  V30 8 H -0.169 -1.9155 -0.9653 0
M  V30 9 H 2.7457 0.5569 0.8016 0
M  V30 10 H 0.3935 1.9015 1.0266 0
M  V30 11 H -2.0678 1.087 -0.9782 0
M  V30 12 H -2.4778 -0.5044 -0.3092 0
M  V30 13 H -2.2687 0.8803 0.7739 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 5
M  V30 7 1 1 7
M  V30 8 1 2 8
M  V30 9 1 3 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12023

>  <DATABASE_ID>
DB01932

>  <SMILES>
CC1=CNC=C1

$$$$
DB02412
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9336 1.0892 -0.7779 0
M  V30 2 C -0.9008 -0.2654 -1.227 0
M  V30 3 C -0.7171 1.1953 0.6292 0
M  V30 4 C 0.4618 -0.8905 -0.9579 0
M  V30 5 C 0.6561 0.6552 1.0065 0
M  V30 6 C 0.8243 -0.7799 0.5192 0
M  V30 7 H -1.7026 -0.831 -0.7379 0
M  V30 8 H -1.1047 -0.2653 -2.3024 0
M  V30 9 H -1.5147 0.6638 1.1617 0
M  V30 10 H -0.788 2.2538 0.8989 0
M  V30 11 H 1.2218 -0.3601 -1.5447 0
M  V30 12 H 0.47 -1.9386 -1.2748 0
M  V30 13 H 0.8029 0.7094 2.0903 0
M  V30 14 H 1.4276 1.2768 0.5354 0
M  V30 15 H 0.1737 -1.4415 1.1043 0
M  V30 16 H 1.8546 -1.115 0.6811 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 6
M  V30 7 1 2 7
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 5 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8894

>  <DATABASE_ID>
DB02412

>  <SMILES>
C1CCOCC1

$$$$
DB02296
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 -1.0592 0.3782 2.2709 0
M  V30 2 C -1.095 -0.7625 1.4266 0
M  V30 3 C 0.179 -0.8352 0.5904 0
M  V30 4 C 0.4392 0.4015 -0.2923 0
M  V30 5 C -0.6658 0.6207 -1.3264 0
M  V30 6 C 1.7886 0.2565 -1.0011 0
M  V30 7 H -1.8829 0.3769 2.7878 0
M  V30 8 H -1.9877 -0.7112 0.7965 0
M  V30 9 H -1.1742 -1.6541 2.0573 0
M  V30 10 H 0.145 -1.738 -0.0315 0
M  V30 11 H 1.0293 -0.9491 1.2755 0
M  V30 12 H 0.4935 1.2924 0.3456 0
M  V30 13 H -1.6207 0.8535 -0.8454 0
M  V30 14 H -0.8055 -0.2668 -1.9526 0
M  V30 15 H -0.4212 1.4624 -1.9835 0
M  V30 16 H 2.5994 0.1388 -0.2743 0
M  V30 17 H 1.7978 -0.6149 -1.6646 0
M  V30 18 H 2.0089 1.1439 -1.6041 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 1 7
M  V30 7 1 2 8
M  V30 8 1 2 9
M  V30 9 1 3 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 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
31260

>  <DATABASE_ID>
DB02296

>  <SMILES>
CC(C)CCO

$$$$
DB01810
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 -1.187 -0.8704 1.2662 0
M  V30 2 C -0.238 -0.1799 0.9229 0
M  V30 3 O -0.2332 1.165 0.8121 0
M  V30 4 N 0.9646 -0.6685 0.522 0
M  V30 5 C -1.487 1.792 1.1104 0
M  V30 6 C 1.2045 -2.099 0.3388 0 CFG=1
M  V30 7 C -1.5436 3.1587 0.4658 0
M  V30 8 C 0.6622 -2.431 -1.0654 0
M  V30 9 C 2.6926 -2.4565 0.4402 0
M  V30 10 C -0.3984 3.9562 0.3287 0
M  V30 11 C -2.7764 3.6748 0.0381 0
M  V30 12 O 1.3819 -2.5504 -2.0529 0
M  V30 13 N -0.7177 -2.468 -1.1229 0
M  V30 14 C 3.2425 -2.2835 1.8376 0
M  V30 15 C -0.4799 5.2253 -0.248 0
M  V30 16 C -2.8576 4.9455 -0.5346 0
M  V30 17 C -1.4468 -2.4437 -2.3706 0 CFG=2
M  V30 18 C 4.0298 -1.1701 2.1608 0
M  V30 19 C 2.9601 -3.2284 2.8338 0
M  V30 20 C -1.7087 5.7192 -0.6803 0
M  V30 21 C -2.1021 -1.0896 -2.4233 0
M  V30 22 C -2.4652 -3.5753 -2.428 0
M  V30 23 C 4.5237 -1.0051 3.4557 0
M  V30 24 C 3.4549 -3.061 4.128 0
M  V30 25 C -1.4911 0.0066 -2.9034 0
M  V30 26 C 4.2357 -1.9496 4.4388 0
M  V30 27 C -2.1684 1.3268 -2.8607 0
M  V30 28 O -3.3238 1.4881 -2.4896 0
M  V30 29 C -1.3675 2.5352 -3.2963 0
M  V30 30 O -0.2429 2.4317 -3.7608 0
M  V30 31 H 1.6371 0.0058 0.1842 0
M  V30 32 H -1.579 1.9039 2.1965 0
M  V30 33 H -2.3183 1.1851 0.731 0
M  V30 34 H 0.6187 -2.6598 1.0778 0
M  V30 35 H 2.8503 -3.499 0.1332 0
M  V30 36 H 3.2814 -1.851 -0.2619 0
M  V30 37 H 0.5687 3.5936 0.6707 0
M  V30 38 H -3.6859 3.0844 0.1401 0
M  V30 39 H -1.2347 -2.2881 -0.2634 0
M  V30 40 H 0.4167 5.8308 -0.3538 0
M  V30 41 H -3.8194 5.3305 -0.8645 0
M  V30 42 H -0.7539 -2.5551 -3.2127 0
M  V30 43 H 4.2668 -0.4233 1.4067 0
M  V30 44 H 2.3542 -4.1034 2.6093 0
M  V30 45 H -1.7713 6.7096 -1.1236 0
M  V30 46 H -3.108 -1.0089 -2.0135 0
M  V30 47 H -3.1748 -3.5241 -1.5939 0
M  V30 48 H -1.963 -4.5472 -2.3692 0
M  V30 49 H -3.0361 -3.5437 -3.3622 0
M  V30 50 H 5.1345 -0.1394 3.6978 0
M  V30 51 H 3.2316 -3.7987 4.8944 0
M  V30 52 H -0.4788 -0.027 -3.2935 0
M  V30 53 H 4.621 -1.8205 5.4467 0
M  V30 54 H -1.8931 3.4935 -3.1664 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 9 14
M  V30 14 1 10 15
M  V30 15 2 11 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 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 2 29 30
M  V30 30 1 16 20
M  V30 31 1 24 26
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 5 33
M  V30 35 1 6 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 13 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 19 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 26 53
M  V30 55 1 29 54
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
>  <Molecule Name>
5287438

>  <DATABASE_ID>
DB01810

>  <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O

$$$$
DB01827
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 F 1.8639 -0.648 1.2964 0
M  V30 2 C 0.8252 -0.1392 0.6175 0
M  V30 3 C 0.0229 -1.0276 -0.1042 0
M  V30 4 C 0.5515 1.2268 0.6286 0
M  V30 5 F 0.3445 -2.3315 -0.0707 0
M  V30 6 C -1.0769 -0.5787 -0.8369 0
M  V30 7 O 1.2489 2.2012 1.2874 0
M  V30 8 C -0.5501 1.6728 -0.1057 0
M  V30 9 C -1.3538 0.7891 -0.8278 0
M  V30 10 C -1.9441 -1.5006 -1.6112 0
M  V30 11 C 2.3811 1.8053 2.0519 0
M  V30 12 F -0.8505 2.9812 -0.1229 0
M  V30 13 F -2.3922 1.2977 -1.5064 0
M  V30 14 O -2.9081 -1.1069 -2.2532 0
M  V30 15 N -1.6463 -2.8341 -1.5996 0
M  V30 16 H 2.0916 1.1333 2.8662 0
M  V30 17 H 2.8093 2.7058 2.5029 0
M  V30 18 H 3.15 1.3571 1.4145 0
M  V30 19 H -0.8681 -3.241 -1.0949 0
M  V30 20 H -2.247 -3.4508 -2.1325 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 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 8 9
M  V30 16 1 11 16
M  V30 17 1 11 17
M  V30 18 1 11 18
M  V30 19 1 15 19
M  V30 20 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657081

>  <DATABASE_ID>
DB01827

>  <SMILES>
COC1=C(F)C(F)=C(C(N)=O)C(F)=C1F

$$$$
DB02337
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 -1.1861 -0.158 -0.2371 0
M  V30 2 C -1.1753 -0.0337 1.5829 0
M  V30 3 C 0.567 0.2051 -0.5848 0
M  V30 4 C -1.0709 1.4138 2.0587 0
M  V30 5 C 0.9223 -0.0538 -2.0506 0
M  V30 6 C -1.0987 1.5274 3.5899 0 CFG=2
M  V30 7 C 0.9387 -1.5398 -2.4231 0
M  V30 8 N -2.4393 1.2837 4.1589 0
M  V30 9 C -0.6232 2.9283 3.9909 0
M  V30 10 C 1.3496 -1.7393 -3.8813 0
M  V30 11 O -1.3265 3.901 4.2187 0
M  V30 12 O 0.721 3.0318 4.0351 0
M  V30 13 C 1.3946 -3.1969 -4.252 0
M  V30 14 O 1.294 -4.157 -3.5085 0
M  V30 15 O 1.5918 -3.372 -5.5737 0
M  V30 16 H -0.3556 -0.6409 1.9804 0
M  V30 17 H -2.1098 -0.4841 1.9306 0
M  V30 18 H 1.2034 -0.4014 0.0675 0
M  V30 19 H 0.7506 1.2602 -0.3607 0
M  V30 20 H -0.1372 1.8551 1.6893 0
M  V30 21 H -1.8835 2.0164 1.6306 0
M  V30 22 H 0.2383 0.4944 -2.7105 0
M  V30 23 H 1.923 0.359 -2.2315 0
M  V30 24 H -0.413 0.8018 4.0426 0
M  V30 25 H -0.0485 -1.9889 -2.2648 0
M  V30 26 H 1.6363 -2.074 -1.7661 0
M  V30 27 H -3.0136 2.1181 4.0085 0
M  V30 28 H -2.9113 0.5215 3.6796 0
M  V30 29 H 0.6279 -1.2389 -4.5367 0
M  V30 30 H 2.344 -1.314 -4.0548 0
M  V30 31 H 0.8713 3.9602 4.3133 0
M  V30 32 H 1.6047 -4.3459 -5.6834 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 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 2 13 14
M  V30 14 1 13 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 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 15 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446994

>  <DATABASE_ID>
DB02337

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

$$$$
DB02107
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 N 1.8932 -0.8326 0.6812 0
M  V30 2 C 0.6156 -0.4383 1.2675 0 CFG=1
M  V30 3 C -0.4899 -0.1927 0.2197 0
M  V30 4 C 0.1836 -1.5328 2.2444 0
M  V30 5 C -0.2074 0.9649 -0.7636 0
M  V30 6 C -1.5162 1.6755 -1.1277 0
M  V30 7 C 0.461 0.4778 -2.0525 0
M  V30 8 H 2.2714 -0.0665 0.1273 0
M  V30 9 H 1.7548 -1.6123 0.0396 0
M  V30 10 H 0.7724 0.4833 1.8406 0
M  V30 11 H -1.4111 0.0308 0.7751 0
M  V30 12 H -0.6941 -1.1168 -0.3373 0
M  V30 13 H 0.012 -2.4861 1.7317 0
M  V30 14 H -0.7449 -1.2528 2.7537 0
M  V30 15 H 0.9453 -1.6951 3.0154 0
M  V30 16 H 0.4467 1.7033 -0.2839 0
M  V30 17 H -1.9928 2.0941 -0.2347 0
M  V30 18 H -2.2248 0.9867 -1.6004 0
M  V30 19 H -1.3313 2.5025 -1.8217 0
M  V30 20 H 1.4252 0.0017 -1.8621 0
M  V30 21 H -0.1719 -0.2459 -2.5776 0
M  V30 22 H 0.6424 1.3173 -2.7328 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 5 6
M  V30 6 1 5 7
M  V30 7 1 1 8
M  V30 8 1 1 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 4 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
642324

>  <DATABASE_ID>
DB02107

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

$$$$
DB02015
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 -2.9328 4.0442 1.9016 0
M  V30 2 C -3.0534 3.1268 2.7118 0
M  V30 3 N -4.3004 2.6808 3.1147 0
M  V30 4 C -1.8078 2.4561 3.2906 0
M  V30 5 C -4.362 1.7078 3.9587 0
M  V30 6 N -0.5565 2.9157 2.9027 0
M  V30 7 C -2.0121 1.4435 4.1693 0
M  V30 8 N -3.2883 1.0829 4.492 0
M  V30 9 N -5.5532 1.2376 4.3782 0
M  V30 10 C 0.485 2.282 3.3676 0
M  V30 11 N -0.9333 0.7911 4.722 0
M  V30 12 C 0.4301 1.0763 4.3057 0
M  V30 13 C 1.8678 2.7867 2.9752 0
M  V30 14 N 2.7252 1.7154 2.4856 0
M  V30 15 C 2.5422 1.0443 1.2903 0
M  V30 16 C 3.4057 -0.0138 0.9765 0
M  V30 17 C 1.4912 1.3045 0.4038 0
M  V30 18 C 3.244 -0.7678 -0.1913 0
M  V30 19 C 1.3182 0.5549 -0.7687 0
M  V30 20 C 2.2038 -0.4795 -1.0781 0
M  V30 21 C 2.0666 -1.3169 -2.3023 0
M  V30 22 O 2.5509 -2.443 -2.3377 0
M  V30 23 N 1.4018 -0.7577 -3.3683 0
M  V30 24 C 1.218 -1.4648 -4.6358 0 CFG=2
M  V30 25 C 1.279 -0.4209 -5.7486 0
M  V30 26 C -0.1261 -2.1941 -4.699 0
M  V30 27 O 1.0343 0.7713 -5.6292 0
M  V30 28 O 1.6045 -0.9373 -6.9496 0
M  V30 29 C -0.2001 -3.3868 -3.7521 0
M  V30 30 C -1.4818 -4.1382 -3.9569 0
M  V30 31 O -2.5081 -4.0076 -3.3116 0
M  V30 32 O -1.4238 -4.9959 -4.9928 0
M  V30 33 H -3.402 0.3378 5.1565 0
M  V30 34 H -6.3829 1.6775 3.9982 0
M  V30 35 H -5.669 0.4524 4.9968 0
M  V30 36 H -1.0991 7.0E-4 5.3293 0
M  V30 37 H 1.0463 1.2862 5.1855 0
M  V30 38 H 0.8395 0.2026 3.7903 0
M  V30 39 H 2.3209 3.2158 3.876 0
M  V30 40 H 1.789 3.5928 2.2372 0
M  V30 41 H 3.6286 1.6131 2.9357 0
M  V30 42 H 4.2213 -0.2714 1.6482 0
M  V30 43 H 0.776 2.101 0.5974 0
M  V30 44 H 3.9334 -1.5829 -0.4024 0
M  V30 45 H 0.4674 0.7861 -1.4029 0
M  V30 46 H 1.1196 0.2168 -3.3477 0
M  V30 47 H 2.055 -2.1588 -4.7749 0
M  V30 48 H -0.9449 -1.4975 -4.4729 0
M  V30 49 H -0.3046 -2.5389 -5.7261 0
M  V30 50 H 1.6016 -0.1662 -7.5554 0
M  V30 51 H 0.6392 -4.0748 -3.9035 0
M  V30 52 H -0.1685 -3.0693 -2.7044 0
M  V30 53 H -2.3137 -5.4064 -5.0107 0
M  V30 END ATOM
M  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 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 7 8
M  V30 33 1 11 12
M  V30 34 1 19 20
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 11 36
M  V30 39 1 12 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 16 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 26 48
M  V30 51 1 26 49
M  V30 52 1 28 50
M  V30 53 1 29 51
M  V30 54 1 29 52
M  V30 55 1 32 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
98792

>  <DATABASE_ID>
DB02015

>  <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC2)NC(=N)N=C3O)C=C1)C(O)=O

$$$$
DB01811
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 -3.0779 -0.5519 -0.5519 0
M  V30 2 C -1.7673 -0.3152 -0.2273 0
M  V30 3 C -1.4489 -0.2396 1.1255 0
M  V30 4 C -0.7946 -0.1568 -1.2134 0
M  V30 5 O -2.433 -0.4005 2.0622 0
M  V30 6 C -0.1466 -0.0029 1.5546 0
M  V30 7 C 0.5155 0.0814 -0.7712 0
M  V30 8 C 0.8587 0.1613 0.5818 0
M  V30 9 N 1.6738 0.2763 -1.4916 0
M  V30 10 C 2.2577 0.41 0.6446 0
M  V30 11 C 2.7316 0.4756 -0.6452 0
M  V30 12 H -3.1466 -0.5777 -1.5213 0
M  V30 13 H -1.0263 -0.2128 -2.2697 0
M  V30 14 H -3.2438 -0.5515 1.5372 0
M  V30 15 H 0.0816 0.0525 2.6135 0
M  V30 16 H 1.7302 0.272 -2.5005 0
M  V30 17 H 2.8508 0.5278 1.5421 0
M  V30 18 H 3.7274 0.6465 -1.0315 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 7 8
M  V30 12 2 10 11
M  V30 13 1 1 12
M  V30 14 1 4 13
M  V30 15 1 5 14
M  V30 16 1 6 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
>  <Molecule Name>
114683

>  <DATABASE_ID>
DB01811

>  <SMILES>
OC1=C(O)C=C2C=CNC2=C1

$$$$
DB01957
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 Cl 1.5323 -1.9358 2.0973 0
M  V30 2 C 0.6621 -0.9642 0.9744 0
M  V30 3 C 1.0785 0.3396 0.7181 0
M  V30 4 C -0.4565 -1.4903 0.3276 0
M  V30 5 C 0.366 1.1134 -0.1914 0
M  V30 6 C -1.1646 -0.7044 -0.5839 0
M  V30 7 O 0.8009 2.3857 -0.4191 0
M  V30 8 C -0.7528 0.6034 -0.8457 0
M  V30 9 H 1.9481 0.7547 1.2183 0
M  V30 10 H -0.78 -2.5081 0.5291 0
M  V30 11 H -2.0366 -1.1126 -1.0889 0
M  V30 12 H 0.2152 2.8062 -1.07 0
M  V30 13 H -1.3119 1.2042 -1.5565 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 8
M  V30 9 1 3 9
M  V30 10 1 4 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
>  <Molecule Name>
7933

>  <DATABASE_ID>
DB01957

>  <SMILES>
OC1=CC=CC(Cl)=C1

$$$$
DB02340
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 -3.007 -0.4621 -1.0015 0
M  V30 2 C -1.8918 0.02 -0.8935 0
M  V30 3 O -1.646 1.2351 -1.4507 0
M  V30 4 C -0.6743 -0.5777 -0.1779 0 CFG=1
M  V30 5 N 0.4602 0.3458 -0.3159 0
M  V30 6 C -1.0322 -0.8409 1.2902 0
M  V30 7 C 1.7476 -0.0121 -0.0149 0
M  V30 8 O -1.6992 -2.094 1.4304 0
M  V30 9 O 2.0533 -1.0983 0.4626 0
M  V30 10 C 2.7613 1.0666 -0.2807 0
M  V30 11 H -2.5053 1.4578 -1.872 0
M  V30 12 H -0.4081 -1.5055 -0.697 0
M  V30 13 H 0.2615 1.2397 -0.7555 0
M  V30 14 H -0.1352 -0.8839 1.916 0
M  V30 15 H -1.6839 -0.0571 1.6921 0
M  V30 16 H -1.786 -2.2688 2.3835 0
M  V30 17 H 2.4521 1.6997 -1.1172 0
M  V30 18 H 3.722 0.6082 -0.5306 0
M  V30 19 H 2.8726 1.6827 0.6154 0
M  V30 END ATOM
M  V30 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 3 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 8 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 10 19
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
>  <Molecule Name>
65249

>  <DATABASE_ID>
DB02340

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

$$$$
DB02362
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 -0.8561 0.934 -3.1942 0
M  V30 2 C -0.7427 1.357 -2.0585 0
M  V30 3 O -1.0225 2.6385 -1.761 0
M  V30 4 C -0.3013 0.5745 -0.8792 0
M  V30 5 C 0.0189 -0.7747 -1.0585 0
M  V30 6 C -0.2007 1.1408 0.3952 0
M  V30 7 C 0.4389 -1.5473 0.0292 0
M  V30 8 C 0.2204 0.3596 1.4771 0
M  V30 9 C 0.5529 -0.9858 1.3029 0
M  V30 10 N 0.945 -1.758 2.3791 0
M  V30 11 H -1.2952 3.0228 -2.6203 0
M  V30 12 H -0.0588 -1.2323 -2.0424 0
M  V30 13 H -0.449 2.1859 0.5612 0
M  V30 14 H 0.6771 -2.5957 -0.13 0
M  V30 15 H 0.2865 0.8157 2.4616 0
M  V30 16 H 1.0724 -1.3426 3.2915 0
M  V30 17 H 1.2292 -2.7186 2.246 0
M  V30 END ATOM
M  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 17 1 10 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
978

>  <DATABASE_ID>
DB02362

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

$$$$
DB02138
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.796 -1.0349 -1.6722 0
M  V30 2 O -1.289 -1.5489 -2.9928 0
M  V30 3 O -1.5056 0.34 -1.2102 0
M  V30 4 O -1.1011 -2.0287 -0.4364 0
M  V30 5 C 0.9723 -0.7302 -1.5948 0
M  V30 6 C -1.6127 1.3732 -2.1734 0
M  V30 7 C -2.4427 -2.456 -0.2745 0
M  V30 8 C 1.5241 -0.0874 -0.3457 0
M  V30 9 C -2.0448 2.6448 -1.4737 0
M  V30 10 C -2.5344 -3.2951 0.983 0
M  V30 11 C 1.868 1.2697 -0.3317 0
M  V30 12 C 1.6711 -0.8357 0.8279 0
M  V30 13 C 2.3604 1.864 0.8327 0
M  V30 14 C 2.163 -0.2403 1.9917 0
M  V30 15 C 2.5242 1.111 2.0002 0
M  V30 16 C 3.0186 1.7578 3.2599 0
M  V30 17 H 1.2396 -0.1115 -2.4601 0
M  V30 18 H 1.4903 -1.6845 -1.7515 0
M  V30 19 H -2.3534 1.0845 -2.9256 0
M  V30 20 H -0.6484 1.526 -2.6675 0
M  V30 21 H -2.7419 -3.0478 -1.1451 0
M  V30 22 H -3.1007 -1.585 -0.1937 0
M  V30 23 H -1.317 2.9284 -0.7061 0
M  V30 24 H -3.0035 2.499 -0.9648 0
M  V30 25 H -2.145 3.4681 -2.1864 0
M  V30 26 H -2.2184 -2.7156 1.8568 0
M  V30 27 H -1.868 -4.1616 0.9179 0
M  V30 28 H -3.5571 -3.6474 1.1438 0
M  V30 29 H 1.7538 1.8803 -1.2243 0
M  V30 30 H 1.395 -1.8883 0.8502 0
M  V30 31 H 2.6149 2.9216 0.823 0
M  V30 32 H 2.2595 -0.8401 2.8941 0
M  V30 33 H 3.5636 1.0387 3.8804 0
M  V30 34 H 3.7076 2.5783 3.0333 0
M  V30 35 H 2.1746 2.1527 3.834 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 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 17 1 5 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 9 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 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 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3050

>  <DATABASE_ID>
DB02138

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

$$$$
DB02032
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 -3.6102 1.0419 -1.844 0
M  V30 2 C -1.9471 0.3057 -1.7302 0
M  V30 3 C -0.8921 1.3043 -1.2393 0 CFG=1
M  V30 4 C 0.3687 0.5099 -0.9107 0
M  V30 5 C -0.5714 2.376 -2.2848 0
M  V30 6 O 1.2353 0.2975 -1.7595 0
M  V30 7 N 0.4776 -0.0079 0.3597 0
M  V30 8 C 1.6308 -0.8306 0.7294 0 CFG=2
M  V30 9 C -0.4079 0.2035 1.494 0
M  V30 10 C 1.4947 -2.2415 0.1535 0
M  V30 11 C 1.5927 -0.8623 2.255 0
M  V30 12 C 0.1036 -0.7435 2.5696 0
M  V30 13 O 0.4585 -2.8329 -0.1116 0
M  V30 14 O 2.6854 -2.863 0.0169 0
M  V30 15 H -3.771 1.2744 -0.5333 0
M  V30 16 H -2.0182 -0.5562 -1.0585 0
M  V30 17 H -1.6781 -0.0849 -2.718 0
M  V30 18 H -1.2361 1.817 -0.3343 0
M  V30 19 H 0.2674 2.9985 -1.9536 0
M  V30 20 H -1.4266 3.0374 -2.4549 0
M  V30 21 H -0.2912 1.9305 -3.2458 0
M  V30 22 H 2.5486 -0.3772 0.3392 0
M  V30 23 H -1.4496 0.0098 1.2258 0
M  V30 24 H -0.3088 1.2489 1.8058 0
M  V30 25 H 2.0365 -1.7627 2.6901 0
M  V30 26 H 2.1193 0.0113 2.6582 0
M  V30 27 H -0.0899 -0.3744 3.5806 0
M  V30 28 H -0.378 -1.7233 2.4677 0
M  V30 29 H 2.4535 -3.7284 -0.3807 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 12
M  V30 15 1 1 15
M  V30 16 1 2 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 9 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
688267

>  <DATABASE_ID>
DB02032

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

$$$$
DB02325
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 -1.4154 -0.8937 -0.1489 0
M  V30 2 C -0.5187 0.2101 -0.0714 0
M  V30 3 C 0.4222 0.1753 -1.2659 0
M  V30 4 C 0.2365 0.15 1.2474 0
M  V30 5 H -0.8883 -1.7103 -0.1181 0
M  V30 6 H -1.1204 1.1243 -0.1066 0
M  V30 7 H 1.0096 -0.7493 -1.2781 0
M  V30 8 H -0.1478 0.1978 -2.2008 0
M  V30 9 H 1.1096 1.0267 -1.255 0
M  V30 10 H 0.9167 1.0004 1.3548 0
M  V30 11 H -0.4648 0.1546 2.0888 0
M  V30 12 H 0.817 -0.7755 1.3274 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 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3776

>  <DATABASE_ID>
DB02325

>  <SMILES>
CC(C)O

$$$$
DB02060
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 1.1758 -1.8033 1.6464 0
M  V30 2 C 0.7849 -1.0318 0.7719 0
M  V30 3 C 1.3186 0.3789 0.6628 0
M  V30 4 C -0.1531 -1.4852 -0.324 0
M  V30 5 C 0.1844 1.3648 0.4188 0
M  V30 6 C -1.2551 -0.4586 -0.5464 0
M  V30 7 C -0.6886 0.9431 -0.7607 0
M  V30 8 H 2.0426 0.4052 -0.1585 0
M  V30 9 H 1.8432 0.6369 1.5886 0
M  V30 10 H -0.5926 -2.4484 -0.0447 0
M  V30 11 H 0.4355 -1.6302 -1.2361 0
M  V30 12 H 0.5969 2.3631 0.2357 0
M  V30 13 H -0.4386 1.4347 1.3194 0
M  V30 14 H -1.8605 -0.7495 -1.4121 0
M  V30 15 H -1.9236 -0.4462 0.3236 0
M  V30 16 H -1.511 1.6569 -0.8825 0
M  V30 17 H -0.0998 0.9679 -1.6856 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 7
M  V30 8 1 3 8
M  V30 9 1 3 9
M  V30 10 1 4 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 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7967

>  <DATABASE_ID>
DB02060

>  <SMILES>
O=C1CCCCC1

$$$$
DB02210
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 -2.2092 -2.0567 -2.133 0
M  V30 2 C -2.6351 -0.7506 -1.7724 0
M  V30 3 C -1.4254 0.119 -1.452 0
M  V30 4 C -0.6625 -0.3813 -0.2217 0
M  V30 5 C 0.5346 0.5177 0.0924 0
M  V30 6 C 1.2874 0.0298 1.3285 0
M  V30 7 C 2.487 0.9133 1.6403 0
M  V30 8 O 3.1337 0.4176 2.8045 0
M  V30 9 H -3.0094 -2.5769 -2.3191 0
M  V30 10 H -3.3062 -0.8223 -0.9104 0
M  V30 11 H -3.1894 -0.3253 -2.6149 0
M  V30 12 H -0.7458 0.1252 -2.3128 0
M  V30 13 H -1.7597 1.1493 -1.2837 0
M  V30 14 H -0.3128 -1.4068 -0.3902 0
M  V30 15 H -1.3385 -0.4079 0.6416 0
M  V30 16 H 0.1896 1.546 0.2557 0
M  V30 17 H 1.2144 0.5375 -0.768 0
M  V30 18 H 1.6259 -1.0038 1.1844 0
M  V30 19 H 0.6169 0.0072 2.1969 0
M  V30 20 H 3.2036 0.9044 0.8129 0
M  V30 21 H 2.174 1.9451 1.8296 0
M  V30 22 H 3.9018 0.9906 2.9696 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 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12374

>  <DATABASE_ID>
DB02210

>  <SMILES>
OCCCCCCO

$$$$
DB01955
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 -1.0578 0.151 -2.3434 0
M  V30 2 C -1.7016 0.0761 -1.0799 0
M  V30 3 C -0.759 -0.5475 -0.0587 0
M  V30 4 C 0.452 0.3421 0.2243 0
M  V30 5 C 1.3914 -0.2992 1.2354 0
M  V30 6 O 2.4637 0.5944 1.5018 0
M  V30 7 H -1.6757 0.5876 -2.9543 0
M  V30 8 H -2.5984 -0.5418 -1.1891 0
M  V30 9 H -2.0034 1.083 -0.774 0
M  V30 10 H -1.3075 -0.7264 0.8733 0
M  V30 11 H -0.4095 -1.5175 -0.4323 0
M  V30 12 H 0.1228 1.3187 0.601 0
M  V30 13 H 1.0059 0.5487 -0.6995 0
M  V30 14 H 0.8722 -0.5057 2.1767 0
M  V30 15 H 1.8045 -1.2344 0.8441 0
M  V30 16 H 3.0687 0.1396 2.112 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 1 7
M  V30 7 1 2 8
M  V30 8 1 2 9
M  V30 9 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8064

>  <DATABASE_ID>
DB01955

>  <SMILES>
OCCCCO

$$$$
DB02020
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 -0.4857 -2.1061 1.7818 0
M  V30 2 C -0.2808 -1.3119 0.8672 0
M  V30 3 N 0.5645 -1.578 -0.2064 0
M  V30 4 C -0.9571 0.0049 0.8766 0
M  V30 5 C 0.8487 -0.6917 -1.2419 0
M  V30 6 C 1.2736 -2.852 -0.2011 0
M  V30 7 C -0.714 0.9162 -0.1579 0
M  V30 8 C -1.8336 0.3237 1.922 0
M  V30 9 O 1.625 -0.9473 -2.159 0
M  V30 10 C 0.1603 0.6184 -1.2098 0
M  V30 11 C 2.5843 -2.6924 0.5479 0
M  V30 12 C -1.3673 2.1719 -0.1387 0
M  V30 13 C -2.4759 1.5588 1.9393 0
M  V30 14 C 0.3924 1.5456 -2.234 0
M  V30 15 O 3.024 -1.6847 1.0798 0
M  V30 16 O 3.2926 -3.8423 0.5893 0
M  V30 17 C -2.2442 2.4769 0.9148 0
M  V30 18 C -1.126 3.0906 -1.1728 0
M  V30 19 C -0.2512 2.7799 -2.214 0
M  V30 20 H 1.4919 -3.1707 -1.2251 0
M  V30 21 H 0.6748 -3.6191 0.3 0
M  V30 22 H -2.0156 -0.3886 2.7248 0
M  V30 23 H -3.1555 1.8074 2.7512 0
M  V30 24 H 1.076 1.3083 -3.0473 0
M  V30 25 H 4.0993 -3.6011 1.0923 0
M  V30 26 H -2.7546 3.438 0.9466 0
M  V30 27 H -1.6187 4.0615 -1.174 0
M  V30 28 H -0.0706 3.5007 -3.0082 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 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 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 2 7 10
M  V30 20 2 13 17
M  V30 21 1 18 19
M  V30 22 1 6 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 13 23
M  V30 26 1 14 24
M  V30 27 1 16 25
M  V30 28 1 17 26
M  V30 29 1 18 27
M  V30 30 1 19 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2120

>  <DATABASE_ID>
DB02020

>  <SMILES>
OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23

$$$$
DB01967
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 -4.0348 0.9672 -2.3387 0
M  V30 2 O -4.933 0.4124 -1.3505 0
M  V30 3 O -4.5022 1.9047 -3.3357 0
M  V30 4 N -2.8214 1.7815 -1.5014 0
M  V30 5 C -3.1314 -0.369 -3.1556 0
M  V30 6 C -2.4097 1.2267 -0.2027 0
M  V30 7 C -1.9937 0.1659 -4.0173 0
M  V30 8 C -4.0975 -1.2044 -3.9904 0
M  V30 9 C -1.1108 1.8994 0.2301 0
M  V30 10 C -0.6177 1.4555 1.6117 0
M  V30 11 N -0.0569 0.1119 1.6453 0
M  V30 12 C -0.8205 -1.0134 1.9477 0
M  V30 13 C 1.2737 -0.2455 1.4968 0
M  V30 14 C 0.0387 -2.1132 1.9577 0
M  V30 15 C -2.1924 -1.1628 2.2304 0
M  V30 16 C 1.3435 -1.6146 1.7303 0
M  V30 17 C 2.4948 0.6333 1.2589 0 CFG=1
M  V30 18 C -0.4856 -3.3948 2.2278 0
M  V30 19 C -2.6907 -2.4441 2.4852 0
M  V30 20 C 2.6237 -2.3031 1.7724 0
M  V30 21 N 3.641 -0.2309 0.8572 0
M  V30 22 C 2.3133 1.6918 0.1573 0
M  V30 23 C -1.8505 -3.5494 2.4797 0
M  V30 24 O 2.7255 -3.5213 1.9076 0
M  V30 25 C 3.8456 -1.3856 1.7612 0
M  V30 26 C 4.8897 0.5309 0.7379 0
M  V30 27 C 3.5859 2.5013 -0.0894 0
M  V30 28 C 4.7694 1.5878 -0.3533 0
M  V30 29 H -2.9863 2.789 -1.5398 0
M  V30 30 H -2.7244 -0.9985 -2.3568 0
M  V30 31 H -2.258 0.1494 -0.303 0
M  V30 32 H -3.1949 1.4219 0.5345 0
M  V30 33 H -1.2653 0.7194 -3.4166 0
M  V30 34 H -2.3641 0.8415 -4.7955 0
M  V30 35 H -1.4604 -0.6551 -4.5076 0
M  V30 36 H -4.9037 -1.6078 -3.3686 0
M  V30 37 H -3.5793 -2.0482 -4.4573 0
M  V30 38 H -4.5594 -0.6066 -4.7835 0
M  V30 39 H -1.2655 2.9857 0.2555 0
M  V30 40 H -0.3526 1.7105 -0.5366 0
M  V30 41 H -1.4281 1.5087 2.3474 0
M  V30 42 H 0.1531 2.1358 1.9874 0
M  V30 43 H -2.8709 -0.3168 2.2557 0
M  V30 44 H 2.7271 1.1335 2.2098 0
M  V30 45 H 0.1722 -4.2605 2.2468 0
M  V30 46 H -3.7502 -2.5752 2.6944 0
M  V30 47 H 1.5437 2.4158 0.4261 0
M  V30 48 H 1.9966 1.2144 -0.7792 0
M  V30 49 H -2.2503 -4.5391 2.6845 0
M  V30 50 H 4.0531 -1.063 2.7885 0
M  V30 51 H 4.689 -1.9888 1.4046 0
M  V30 52 H 5.7157 -0.1369 0.4646 0
M  V30 53 H 5.1545 1.0006 1.694 0
M  V30 54 H 3.7943 3.1255 0.7883 0
M  V30 55 H 3.4391 3.1801 -0.9368 0
M  V30 56 H 4.6465 1.1001 -1.3286 0
M  V30 57 H 5.6912 2.1779 -0.4049 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 5 8
M  V30 8 1 6 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 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 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 1 26 28
M  V30 28 1 14 16
M  V30 29 1 19 23
M  V30 30 1 21 25
M  V30 31 1 27 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 7 33
M  V30 37 1 7 34
M  V30 38 1 7 35
M  V30 39 1 8 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 10 42
M  V30 46 1 15 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 22 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 55 1 26 52
M  V30 56 1 26 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 60 1 28 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11987780

>  <DATABASE_ID>
DB01967

>  <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2N(CCCNS(=O)(=O)C(C)C)C2=C1C=CC=C2

$$$$
DB02541
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 -2.9136 -0.821 -1.568 0
M  V30 2 C -1.8018 0.044 -1.4183 0
M  V30 3 C -0.9306 -0.5121 -0.3 0
M  V30 4 C 0.3073 0.3418 -0.0447 0
M  V30 5 C 1.1432 -0.2544 1.0791 0
M  V30 6 N 2.3373 0.5946 1.3047 0 CHG=1
M  V30 7 H -3.4732 -0.4677 -2.283 0
M  V30 8 H -2.1642 1.047 -1.1725 0
M  V30 9 H -1.252 0.0808 -2.3639 0
M  V30 10 H -1.5288 -0.5917 0.6168 0
M  V30 11 H -0.6346 -1.5388 -0.5508 0
M  V30 12 H 0.0037 1.3631 0.2164 0
M  V30 13 H 0.9057 0.4076 -0.9616 0
M  V30 14 H 0.5945 -0.2869 2.0251 0
M  V30 15 H 1.5087 -1.2553 0.8311 0
M  V30 16 H 2.921 0.213 2.0613 0
M  V30 17 H 2.9281 0.6531 0.4647 0
M  V30 18 H 2.0785 1.5531 1.5743 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 1 7
M  V30 7 1 2 8
M  V30 8 1 2 9
M  V30 9 1 3 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 6 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448524

>  <DATABASE_ID>
DB02541

>  <SMILES>
[NH3+]CCCCO

$$$$
DB02054
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 -1.7906 2.0244 -1.6348 0
M  V30 2 C -1.595 1.7167 -0.4735 0
M  V30 3 O -2.2397 2.34 0.529 0
M  V30 4 C -0.6667 0.6647 0.004 0
M  V30 5 C 0.0608 -0.0587 -0.9514 0
M  V30 6 C -0.5038 0.3804 1.3639 0
M  V30 7 C 0.9544 -1.0581 -0.5614 0
M  V30 8 C 0.3789 -0.6229 1.7596 0
M  V30 9 N 1.6544 -1.7837 -1.5066 0
M  V30 10 C 1.0991 -1.3381 0.7996 0
M  V30 11 H -2.806 2.9948 0.0695 0
M  V30 12 H -0.0742 0.1637 -2.0075 0
M  V30 13 H -1.0597 0.9302 2.1191 0
M  V30 14 H 0.5061 -0.8515 2.8147 0
M  V30 15 H 2.332 -2.4786 -1.2257 0
M  V30 16 H 1.5794 -1.5559 -2.4888 0
M  V30 17 H 1.7791 -2.1208 1.1261 0
M  V30 END ATOM
M  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 10
M  V30 11 1 3 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 9 15
M  V30 16 1 9 16
M  V30 17 1 10 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7419

>  <DATABASE_ID>
DB02054

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

$$$$
DB02035
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.4626 -7.6458 -3.699 0
M  V30 2 F -4.8181 -8.3912 -4.0771 0
M  V30 3 O -2.9524 -8.3476 -2.5391 0
M  V30 4 O -2.715 -7.5629 -4.9368 0
M  V30 5 C -3.9507 -6.005 -3.2103 0
M  V30 6 C -2.7501 -5.156 -2.8135 0
M  V30 7 C -3.1805 -3.7498 -2.3956 0
M  V30 8 C -1.9759 -2.8943 -1.9968 0
M  V30 9 C -2.4103 -1.4888 -1.5751 0
M  V30 10 C -1.2362 -0.5527 -1.2749 0
M  V30 11 C -0.4193 -0.9742 -0.0514 0
M  V30 12 C 0.6671 0.0557 0.2708 0
M  V30 13 C 1.4838 -0.3654 1.4945 0
M  V30 14 C 2.6593 0.5694 1.794 0
M  V30 15 C 2.2264 1.9761 2.2163 0
M  V30 16 C 3.4348 2.8302 2.6097 0
M  V30 17 C 3.0545 4.2134 3.1463 0
M  V30 18 C 2.403 5.1161 2.0964 0
M  V30 19 C 2.1529 6.5191 2.6516 0
M  V30 20 C 1.5018 7.4206 1.6148 0
M  V30 21 H -4.6478 -6.1161 -2.374 0
M  V30 22 H -4.4809 -5.5642 -4.0601 0
M  V30 23 H -2.2118 -5.6383 -1.9886 0
M  V30 24 H -2.0471 -5.0932 -3.6529 0
M  V30 25 H -3.8797 -3.8146 -1.553 0
M  V30 26 H -3.7153 -3.2688 -3.2237 0
M  V30 27 H -1.2789 -2.8262 -2.8406 0
M  V30 28 H -1.4449 -3.3862 -1.1743 0
M  V30 29 H -3.0649 -1.5509 -0.6971 0
M  V30 30 H -3.0054 -1.0414 -2.381 0
M  V30 31 H -1.6376 0.4545 -1.1073 0
M  V30 32 H -0.5825 -0.4894 -2.1532 0
M  V30 33 H 0.0518 -1.9466 -0.2316 0
M  V30 34 H -1.0838 -1.0887 0.8134 0
M  V30 35 H 0.1956 1.0283 0.4508 0
M  V30 36 H 1.3316 0.1702 -0.5938 0
M  V30 37 H 1.884 -1.3731 1.3277 0
M  V30 38 H 0.8301 -0.4272 2.3731 0
M  V30 39 H 3.3133 0.6312 0.9158 0
M  V30 40 H 3.2539 0.1207 2.5995 0
M  V30 41 H 1.533 1.9086 3.063 0
M  V30 42 H 1.6917 2.4572 1.3916 0
M  V30 43 H 4.1058 2.941 1.7494 0
M  V30 44 H 4.0041 2.308 3.3888 0
M  V30 45 H 3.9664 4.6973 3.5177 0
M  V30 46 H 2.3837 4.1023 4.0071 0
M  V30 47 H 1.4496 4.6861 1.7699 0
M  V30 48 H 3.0506 5.1809 1.2138 0
M  V30 49 H 1.5056 6.4602 3.5344 0
M  V30 50 H 3.1002 6.9674 2.9729 0
M  V30 51 H 1.3327 8.4181 2.0325 0
M  V30 52 H 2.1389 7.5259 0.731 0
M  V30 53 H 0.5352 7.0177 1.296 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 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 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 5 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 7 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 9 29
M  V30 29 1 9 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 11 34
M  V30 34 1 12 35
M  V30 35 1 12 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 15 41
M  V30 41 1 15 42
M  V30 42 1 16 43
M  V30 43 1 16 44
M  V30 44 1 17 45
M  V30 45 1 17 46
M  V30 46 1 18 47
M  V30 47 1 18 48
M  V30 48 1 19 49
M  V30 49 1 19 50
M  V30 50 1 20 51
M  V30 51 1 20 52
M  V30 52 1 20 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3572

>  <DATABASE_ID>
DB02035

>  <SMILES>
CCCCCCCCCCCCCCCCS(F)(=O)=O

$$$$
DB02265
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 Si 0.0801 0.4811 0.1603 0
M  V30 2 C 0.5696 -1.3523 0.3232 0
M  V30 3 C 0.3655 1.0544 -1.6011 0
M  V30 4 C 1.1426 1.4951 1.3293 0
M  V30 5 C -1.7261 0.6927 0.6138 0
M  V30 6 C -0.2038 -2.3169 -0.5646 0
M  V30 7 H 1.6387 -1.4371 0.0983 0
M  V30 8 H 0.437 -1.6449 1.3709 0
M  V30 9 H 1.4111 0.9123 -1.8891 0
M  V30 10 H 0.1235 2.1163 -1.7051 0
M  V30 11 H -0.2614 0.4924 -2.2994 0
M  V30 12 H 0.8865 2.5566 1.261 0
M  V30 13 H 2.2026 1.3815 1.0839 0
M  V30 14 H 0.9936 1.1724 2.364 0
M  V30 15 H -1.9134 0.3373 1.6315 0
M  V30 16 H -2.0164 1.7463 0.5609 0
M  V30 17 H -2.3674 0.1282 -0.0692 0
M  V30 18 H -1.2767 -2.2903 -0.3462 0
M  V30 19 H -0.0686 -2.0813 -1.6255 0
M  V30 20 H 0.1464 -3.3412 -0.401 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
137936

>  <DATABASE_ID>
DB02265

>  <SMILES>
CC[Si](C)(C)C

$$$$
DB01828
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 N 0.8466 -0.3527 -0.0705 0
M  V30 2 C -0.4933 0.1863 -0.2183 0
M  V30 3 H 0.8332 -1.1116 0.6094 0
M  V30 4 H 1.4591 0.3639 0.3166 0
M  V30 5 H -0.8746 0.539 0.7441 0
M  V30 6 H -0.4881 1.0236 -0.9216 0
M  V30 7 H -1.1693 -0.5822 -0.603 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6329

>  <DATABASE_ID>
DB01828

>  <SMILES>
CN

$$$$
DB02268
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 0.5457 0.7017 -4.6076 0
M  V30 2 C -0.0488 1.2071 -3.6737 0
M  V30 3 O -0.8171 2.2976 -3.8465 0
M  V30 4 C -0.0267 0.7334 -2.2691 0
M  V30 5 C -0.7637 1.3678 -1.2603 0
M  V30 6 C 0.7539 -0.384 -1.959 0
M  V30 7 C -0.7027 0.9111 0.0615 0
M  V30 8 C 0.7829 -0.8792 -0.6533 0
M  V30 9 N -1.4612 1.5526 1.0469 0
M  V30 10 C 0.0481 -0.248 0.3543 0
M  V30 11 N -0.0468 -0.7785 1.6582 0
M  V30 12 C 0.8865 -1.5729 2.2918 0
M  V30 13 O 1.9832 -1.8992 1.8517 0
M  V30 14 C 0.4392 -1.9948 3.6678 0
M  V30 15 H -0.7328 2.4899 -4.8042 0
M  V30 16 H -1.3747 2.2336 -1.5016 0
M  V30 17 H 1.3286 -0.8877 -2.734 0
M  V30 18 H 1.364 -1.775 -0.4509 0
M  V30 19 H -1.1072 1.5262 1.9948 0
M  V30 20 H -1.9598 2.3961 0.7876 0
M  V30 21 H -0.889 -0.5223 2.1581 0
M  V30 22 H 0.5776 -1.1635 4.3644 0
M  V30 23 H 1.0339 -2.8499 4.001 0
M  V30 24 H -0.6144 -2.2884 3.6567 0
M  V30 END ATOM
M  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 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 8 10
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 9 19
M  V30 20 1 9 20
M  V30 21 1 11 21
M  V30 22 1 14 22
M  V30 23 1 14 23
M  V30 24 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446367

>  <DATABASE_ID>
DB02268

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

$$$$
DB01919
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 -2.8966 -1.0664 0.0761 0
M  V30 2 C -2.3132 -0.9358 -0.9944 0
M  V30 3 C -0.8956 -0.4397 -1.1473 0
M  V30 4 C -0.2425 -0.1083 0.1904 0
M  V30 5 C 1.1892 0.3902 0.0017 0
M  V30 6 C 1.8438 0.7217 1.3332 0
M  V30 7 H -2.822 -1.1869 -1.941 0
M  V30 8 H -0.925 0.4473 -1.7891 0
M  V30 9 H -0.3287 -1.2193 -1.6674 0
M  V30 10 H -0.2428 -0.9982 0.8321 0
M  V30 11 H -0.8343 0.6547 0.7113 0
M  V30 12 H 1.7848 -0.3735 -0.5114 0
M  V30 13 H 1.1917 1.2842 -0.6325 0
M  V30 14 H 2.867 1.0762 1.1746 0
M  V30 15 H 1.2899 1.5065 1.8581 0
M  V30 16 H 1.8863 -0.1603 1.9799 0
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 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8063

>  <DATABASE_ID>
DB01919

>  <SMILES>
CCCCC=O

$$$$
DB01952
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.0805 -0.8052 2.014 0
M  V30 2 C 0.9358 -1.0701 0.9216 0
M  V30 3 C -0.8889 0.0391 1.765 0
M  V30 4 N 2.015 -1.9015 0.9023 0
M  V30 5 C 0.7646 -0.4871 -0.3084 0
M  V30 6 N -1.0933 0.6529 0.5211 0
M  V30 7 C 2.4869 -1.818 -0.3282 0
M  V30 8 N 1.7502 -0.9605 -1.1076 0
M  V30 9 C -0.2784 0.4124 -0.5519 0
M  V30 10 C -2.0434 1.545 0.1005 0
M  V30 11 N -0.6248 1.0741 -1.6252 0
M  V30 12 C -1.7338 1.7891 -1.2245 0
M  V30 13 H -1.5961 0.2938 2.5709 0
M  V30 14 H 3.3492 -2.3481 -0.7107 0
M  V30 15 H 1.9067 -0.7268 -2.079 0
M  V30 16 H -2.8251 1.9157 0.7476 0
M  V30 17 H -2.2528 2.4445 -1.9135 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 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 6 9
M  V30 13 1 7 8
M  V30 14 1 11 12
M  V30 15 1 3 13
M  V30 16 1 7 14
M  V30 17 1 8 15
M  V30 18 1 10 16
M  V30 19 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
104994

>  <DATABASE_ID>
DB01952

>  <SMILES>
N1C=NC2=C1N=CN1C=CN=C21

$$$$
DB01946
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2295 -0.9564 -1.1956 0
M  V30 2 C 3.5854 0.0765 -1.222 0
M  V30 3 N 4.0875 1.298 -1.4873 0
M  V30 4 C 2.134 0.2383 -0.9646 0
M  V30 5 C 3.1227 2.2365 -1.4286 0
M  V30 6 C 1.8537 1.5493 -1.0878 0
M  V30 7 C 1.2747 -0.8433 -0.6216 0
M  V30 8 O 3.2876 3.4258 -1.6304 0
M  V30 9 C 0.6061 2.224 -0.9657 0
M  V30 10 C 1.1403 -2.1074 -1.2735 0
M  V30 11 C 0.3909 -0.828 0.4371 0
M  V30 12 C 0.3085 3.4045 -0.2175 0
M  V30 13 C -0.5634 1.811 -1.5705 0
M  V30 14 C 0.1546 -2.8261 -0.5845 0
M  V30 15 C 1.7487 -2.711 -2.3962 0
M  V30 16 N -0.2759 -2.0253 0.4535 0
M  V30 17 C -1.0569 3.6657 -0.3854 0
M  V30 18 C 1.0601 4.2734 0.6038 0
M  V30 19 N -1.5557 2.6844 -1.2157 0
M  V30 20 C -0.2331 -4.1196 -0.973 0
M  V30 21 C 1.3679 -3.9982 -2.7892 0
M  V30 22 C -1.2967 -2.3743 1.4321 0
M  V30 23 C -1.6914 4.7577 0.2296 0
M  V30 24 C 0.4372 5.3647 1.2191 0
M  V30 25 C -2.932 2.5837 -1.6473 0
M  V30 26 C 0.3896 -4.6908 -2.0855 0
M  V30 27 C -0.7028 -3.1172 2.6278 0
M  V30 28 C -0.9202 5.601 1.0334 0
M  V30 29 C -1.7704 -3.5903 3.6102 0
M  V30 30 N -2.5037 -2.4715 4.1889 0
M  V30 31 H 5.0523 1.4846 -1.6994 0
M  V30 32 H 0.178 -0.0652 1.1764 0
M  V30 33 H -0.7689 0.9655 -2.2157 0
M  V30 34 H 2.5217 -2.1886 -2.9525 0
M  V30 35 H 2.1233 4.1098 0.7536 0
M  V30 36 H -0.9933 -4.6716 -0.4301 0
M  V30 37 H 1.847 -4.4593 -3.6491 0
M  V30 38 H -1.779 -1.4399 1.7421 0
M  V30 39 H -2.0557 -2.9777 0.9224 0
M  V30 40 H -2.7499 4.9511 0.0892 0
M  V30 41 H 1.0239 6.0344 1.8428 0
M  V30 42 H -3.5643 2.4699 -0.763 0
M  V30 43 H -3.0496 1.7146 -2.2995 0
M  V30 44 H -3.1903 3.4938 -2.1946 0
M  V30 45 H 0.1071 -5.692 -2.4022 0
M  V30 46 H 0.0228 -2.4744 3.143 0
M  V30 47 H -0.1411 -3.9925 2.2781 0
M  V30 48 H -1.3882 6.4553 1.517 0
M  V30 49 H -1.297 -4.1642 4.4143 0
M  V30 50 H -2.4749 -4.2582 3.1028 0
M  V30 51 H -3.186 -2.8267 4.8597 0
M  V30 52 H -1.8659 -1.8857 4.7293 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 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 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 5 6
M  V30 31 1 14 16
M  V30 32 1 17 19
M  V30 33 1 21 26
M  V30 34 1 24 28
M  V30 35 1 3 31
M  V30 36 1 11 32
M  V30 37 1 13 33
M  V30 38 1 15 34
M  V30 39 1 18 35
M  V30 40 1 20 36
M  V30 41 1 21 37
M  V30 42 1 22 38
M  V30 43 1 22 39
M  V30 44 1 23 40
M  V30 45 1 24 41
M  V30 46 1 25 42
M  V30 47 1 25 43
M  V30 48 1 25 44
M  V30 49 1 26 45
M  V30 50 1 27 46
M  V30 51 1 27 47
M  V30 52 1 28 48
M  V30 53 1 29 49
M  V30 54 1 29 50
M  V30 55 1 30 51
M  V30 56 1 30 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2403

>  <DATABASE_ID>
DB01946

>  <SMILES>
CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

$$$$
DB02145
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 -2.4806 -0.9766 -0.9014 0
M  V30 2 C -1.1512 -0.5304 -1.1304 0
M  V30 3 C -0.5145 -0.1747 0.2055 0
M  V30 4 C 0.9205 0.3142 0.0332 0
M  V30 5 C 1.5528 0.6684 1.3696 0
M  V30 6 H -2.8613 -1.1959 -1.7689 0
M  V30 7 H -1.1856 0.3416 -1.7912 0
M  V30 8 H -0.5956 -1.3323 -1.6268 0
M  V30 9 H -1.1202 0.5926 0.7037 0
M  V30 10 H -0.5408 -1.0511 0.8652 0
M  V30 11 H 1.5221 -0.4612 -0.4549 0
M  V30 12 H 0.9378 1.1961 -0.6176 0
M  V30 13 H 2.5801 1.0161 1.2226 0
M  V30 14 H 0.9929 1.4651 1.8698 0
M  V30 15 H 1.5804 -0.2015 2.0335 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 1 6
M  V30 6 1 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
263

>  <DATABASE_ID>
DB02145

>  <SMILES>
CCCCO

$$$$
DB01898
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 -2.0887 1.3147 -2.0887 0
M  V30 2 C -2.0454 0.764 -1.0008 0
M  V30 3 O -3.0072 -0.1186 -0.6462 0
M  V30 4 C -0.9535 0.9376 0.0694 0 CFG=1
M  V30 5 N -1.5572 0.7767 1.417 0
M  V30 6 C 0.2016 -0.071 -0.1389 0 CFG=2
M  V30 7 C 1.258 0.0548 0.9779 0
M  V30 8 C 0.8696 0.1349 -1.5089 0
M  V30 9 C 2.3084 -1.0185 0.9156 0
M  V30 10 O 3.5083 -0.8429 0.7857 0
M  V30 11 O 1.8076 -2.2607 1.0454 0
M  V30 12 H -3.6057 -0.1362 -1.4229 0
M  V30 13 H -0.5832 1.9671 -0.0011 0
M  V30 14 H -2.2924 1.4768 1.5271 0
M  V30 15 H -2.0594 -0.1169 1.4168 0
M  V30 16 H -0.2124 -1.0885 -0.1295 0
M  V30 17 H 0.8122 -0.0076 1.9767 0
M  V30 18 H 1.7604 1.0278 0.916 0
M  V30 19 H 0.1667 -0.046 -2.3274 0
M  V30 20 H 1.7038 -0.5588 -1.6547 0
M  V30 21 H 1.2565 1.1546 -1.6103 0
M  V30 22 H 2.5985 -2.8384 1.0132 0
M  V30 END ATOM
M  V30 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 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 5 14
M  V30 14 1 5 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 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 11 22
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
>  <Molecule Name>
9898908

>  <DATABASE_ID>
DB01898

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

$$$$
DB02396
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 N -0.4445 0.2222 -0.9634 0
M  V30 2 C -0.4682 0.6725 0.4291 0
M  V30 3 C -0.1862 -1.2069 -1.086 0
M  V30 4 C 0.9061 0.6649 1.0833 0
M  V30 5 H -1.3514 0.4239 -1.3852 0
M  V30 6 H -1.1753 0.0782 1.0197 0
M  V30 7 H -0.8412 1.7033 0.4397 0
M  V30 8 H -0.9199 -1.7985 -0.5289 0
M  V30 9 H 0.8205 -1.4683 -0.748 0
M  V30 10 H -0.2554 -1.4961 -2.1396 0
M  V30 11 H 1.2921 -0.3512 1.2078 0
M  V30 12 H 1.6278 1.2398 0.4934 0
M  V30 13 H 0.8486 1.12 2.0776 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 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12219

>  <DATABASE_ID>
DB02396

>  <SMILES>
CCNC

$$$$
DB02384
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 F -2.0 1.1196 -2.8009 0
M  V30 2 C -1.5122 0.8083 -1.5746 0
M  V30 3 C -2.409 1.1723 -0.456 0
M  V30 4 C -0.2987 0.2444 -1.5199 0
M  V30 5 O -2.2277 1.074 0.7414 0
M  V30 6 O -3.5739 1.682 -0.9127 0
M  V30 7 C 0.4717 -0.202 -0.3566 0
M  V30 8 C -0.0375 -1.0874 0.5887 0
M  V30 9 C 1.8069 0.1843 -0.2439 0
M  V30 10 C 0.7787 -1.5569 1.6315 0
M  V30 11 C 2.6026 -0.2995 0.8062 0
M  V30 12 C 2.1282 -1.1908 1.7833 0
M  V30 13 O 2.8627 -1.6341 2.7258 0 CHG=-1
M  V30 14 H 0.2171 0.0904 -2.4649 0
M  V30 15 H -4.0531 1.8787 -0.0816 0
M  V30 16 H -1.0622 -1.4393 0.5407 0
M  V30 17 H 2.2589 0.8594 -0.9631 0
M  V30 18 H 0.3497 -2.2456 2.3587 0
M  V30 19 H 3.6414 0.0228 0.8674 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 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 11 12
M  V30 14 1 4 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54708743

>  <DATABASE_ID>
DB02384

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

$$$$
DB01826
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 N -2.4363 -0.913 -0.9891 0 CHG=1
M  V30 2 C -3.539 -1.279 -0.8386 0 CHG=-1
M  V30 3 C -1.0897 -0.4674 -1.1859 0
M  V30 4 C -0.4506 -0.1018 0.1493 0
M  V30 5 C 0.988 0.3773 -0.0328 0
M  V30 6 C 1.6263 0.7422 1.2978 0
M  V30 7 H -1.1021 0.3985 -1.8572 0
M  V30 8 H -0.5247 -1.2671 -1.6774 0
M  V30 9 H -0.472 -0.9729 0.8157 0
M  V30 10 H -1.0451 0.6805 0.6373 0
M  V30 11 H 1.5835 -0.4069 -0.5142 0
M  V30 12 H 1.0084 1.2519 -0.6932 0
M  V30 13 H 2.6551 1.0823 1.144 0
M  V30 14 H 1.0725 1.5474 1.791 0
M  V30 15 H 1.6507 -0.1206 1.971 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 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 13 1 6 14
M  V30 14 1 6 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
76008

>  <DATABASE_ID>
DB01826

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

$$$$
DB02153
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 S -0.1629 0.1629 2.0384 0 CFG=1
M  V30 2 O -1.3886 -0.0482 3.1274 0
M  V30 3 O 0.6077 -1.2989 2.0209 0
M  V30 4 C -0.9511 0.403 0.3888 0
M  V30 5 C 0.1301 0.7268 -0.6363 0 CFG=2
M  V30 6 N -0.4848 1.1705 -1.9111 0
M  V30 7 C 0.9858 -0.5111 -0.9229 0
M  V30 8 O 0.5833 -1.5735 -1.3739 0
M  V30 9 O 2.2873 -0.3339 -0.623 0
M  V30 10 H -0.0495 -1.9809 2.3 0
M  V30 11 H -1.5106 -0.5073 0.1521 0
M  V30 12 H -1.6523 1.2358 0.5045 0
M  V30 13 H 0.7789 1.5376 -0.2844 0
M  V30 14 H -1.1691 1.9039 -1.7321 0
M  V30 15 H -1.0009 0.3874 -2.3196 0
M  V30 16 H 2.7071 -1.1861 -0.8627 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 2 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 9 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
1549098

>  <DATABASE_ID>
DB02153

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

$$$$
DB02216
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 1.0383 1.5178 0.3992 0
M  V30 2 C 0.8814 -0.2481 0.8936 0
M  V30 3 C -0.6385 2.085 0.8136 0
M  V30 4 C 0.233 -1.1321 -0.1673 0 CFG=2
M  V30 5 N 0.7213 -0.7471 -1.5581 0 CHG=1
M  V30 6 C -1.3151 -1.105 -0.1454 0
M  V30 7 O -1.8845 -1.1473 0.9644 0
M  V30 8 O -1.7525 -1.0095 -1.3394 0 CHG=-1
M  V30 9 H 0.3806 -0.3151 1.8646 0
M  V30 10 H 1.9085 -0.5975 1.05 0
M  V30 11 H -0.6695 3.1753 0.7372 0
M  V30 12 H -0.9 1.803 1.8366 0
M  V30 13 H -1.3674 1.6751 0.1118 0
M  V30 14 H 0.5317 -2.1775 -0.0282 0
M  V30 15 H 0.9544 0.2524 -1.5844 0
M  V30 16 H 1.4432 -1.3464 -1.9508 0
M  V30 17 H -0.1668 -0.8432 -2.1108 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 2 6 7
M  V30 7 1 6 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 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
7058174

>  <DATABASE_ID>
DB02216

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

$$$$
DB02198
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -1.4762 -1.3942 1.3942 0
M  V30 2 C -0.8866 0.0597 0.2506 0
M  V30 3 C 0.5479 -0.1431 -0.1482 0
M  V30 4 O 1.3112 -1.046 0.1461 0
M  V30 5 O 0.9813 0.8594 -0.9467 0
M  V30 6 H -1.5326 0.054 -0.6294 0
M  V30 7 H -0.997 0.9812 0.8254 0
M  V30 8 H 1.9137 0.6197 -1.1372 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 2 6
M  V30 6 1 2 7
M  V30 7 1 5 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6227

>  <DATABASE_ID>
DB02198

>  <SMILES>
OC(=O)CBr

$$$$
DB02002
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 -0.148 -1.4813 1.5555 0
M  V30 2 C 0.1897 -0.4631 0.9682 0
M  V30 3 N 1.0406 0.4456 1.5258 0
M  V30 4 C -0.2892 -0.0713 -0.4144 0
M  V30 5 N 0.4567 0.8074 -1.1616 0
M  V30 6 C -1.43 -0.6294 -0.8371 0
M  V30 7 H 1.2057 1.341 1.0912 0
M  V30 8 H 1.3904 0.2616 2.4549 0
M  V30 9 H 1.442 0.8922 -0.9417 0
M  V30 10 H 0.155 1.0131 -2.1062 0
M  V30 11 H -1.9824 -1.3268 -0.2131 0
M  V30 12 H -1.8421 -0.4091 -1.8142 0
M  V30 END ATOM
M  V30 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 3 7
M  V30 7 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3332061

>  <DATABASE_ID>
DB02002

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

$$$$
DB01767
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.955 0.0 -2.5484 0
M  V30 2 C -1.9751 0.463 -1.7538 0
M  V30 3 C -0.2112 -0.7543 -1.7635 0
M  V30 4 C -1.8535 -0.0178 -0.4546 0
M  V30 5 C -3.0474 1.3082 -2.0761 0
M  V30 6 N -0.7223 -0.7898 -0.4856 0
M  V30 7 C 1.0227 -1.5045 -2.1406 0
M  V30 8 C -2.75 0.2984 0.5697 0
M  V30 9 C -3.9653 1.646 -1.0715 0
M  V30 10 C 2.0962 -1.3603 -1.1125 0
M  V30 11 C -3.8163 1.1462 0.2288 0
M  V30 12 N 2.0944 -1.8846 0.0993 0
M  V30 13 N 3.2203 -0.5986 -1.3188 0
M  V30 14 C -4.8019 1.5305 1.2741 0
M  V30 15 C 3.2653 -1.4636 0.6827 0
M  V30 16 C 3.9886 -0.6532 -0.1847 0
M  V30 17 N -5.2469 0.6834 2.1467 0
M  V30 18 N -5.2636 2.8021 1.3441 0
M  V30 19 C 3.7782 -1.7309 1.9598 0
M  V30 20 C 5.2162 -0.0775 0.1483 0
M  V30 21 C 5.0091 -1.1676 2.32 0
M  V30 22 C 5.713 -0.3551 1.4274 0
M  V30 23 H -3.157 1.6843 -3.0872 0
M  V30 24 H -0.2948 -1.2803 0.2914 0
M  V30 25 H 0.7756 -2.5665 -2.2547 0
M  V30 26 H 1.3793 -1.1532 -3.1159 0
M  V30 27 H -2.6128 -0.072 1.5797 0
M  V30 28 H -4.8085 2.285 -1.3214 0
M  V30 29 H 3.4371 -0.0769 -2.1563 0
M  V30 30 H -4.8633 -0.251 1.9788 0
M  V30 31 H -4.9001 3.5581 0.7835 0
M  V30 32 H -5.9202 3.0129 2.0847 0
M  V30 33 H 3.2278 -2.3619 2.6484 0
M  V30 34 H 5.7637 0.5538 -0.5427 0
M  V30 35 H 5.4195 -1.3665 3.3073 0
M  V30 36 H 6.6669 0.0708 1.7326 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 4 6
M  V30 23 1 9 11
M  V30 24 2 15 16
M  V30 25 1 21 22
M  V30 26 1 5 23
M  V30 27 1 6 24
M  V30 28 1 7 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 9 28
M  V30 32 1 13 29
M  V30 33 1 17 30
M  V30 34 1 18 31
M  V30 35 1 18 32
M  V30 36 1 19 33
M  V30 37 1 20 34
M  V30 38 1 21 35
M  V30 39 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1282

>  <DATABASE_ID>
DB01767

>  <SMILES>
NC(=N)C1=CC2=C(NC(CC3=NC4=C(N3)C=CC=C4)=N2)C=C1

$$$$
DB02326
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 -1.8575 -0.3867 -1.6252 0
M  V30 2 C -1.7447 0.1848 -0.5554 0
M  V30 3 O -2.655 1.1149 -0.1876 0
M  V30 4 C -0.676 -0.0069 0.4904 0 CFG=1
M  V30 5 C -1.203 -0.8656 1.625 0
M  V30 6 C 0.6015 -0.6181 -0.115 0
M  V30 7 O -0.7785 -1.9849 1.9076 0
M  V30 8 N -2.1997 -0.2767 2.3648 0
M  V30 9 C 1.3375 0.2774 -1.1349 0
M  V30 10 O -2.7217 -1.0251 3.4406 0
M  V30 11 C 2.5064 -0.4982 -1.7497 0
M  V30 12 C 1.8554 1.574 -0.5102 0
M  V30 13 H -3.2751 1.1465 -0.9507 0
M  V30 14 H -0.4306 0.974 0.9139 0
M  V30 15 H 0.3476 -1.5711 -0.5994 0
M  V30 16 H 1.2981 -0.8702 0.6964 0
M  V30 17 H -2.6446 0.6109 2.146 0
M  V30 18 H 0.653 0.5408 -1.9496 0
M  V30 19 H -2.2041 -1.8589 3.3872 0
M  V30 20 H 2.1524 -1.4108 -2.2407 0
M  V30 21 H 3.2388 -0.7845 -0.9873 0
M  V30 22 H 3.0211 0.1062 -2.5042 0
M  V30 23 H 1.0325 2.2203 -0.191 0
M  V30 24 H 2.4889 1.3707 0.3597 0
M  V30 25 H 2.4488 2.1435 -1.2337 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 16 1 8 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 11 22
M  V30 22 1 12 23
M  V30 23 1 12 24
M  V30 24 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6323374

>  <DATABASE_ID>
DB02326

>  <SMILES>
CC(C)C[C@@H](C(O)=O)C(=O)NO

$$$$
DB02353
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 4.0071 -1.8351 -1.8351 0
M  V30 2 O 3.5891 -1.0247 -2.9709 0
M  V30 3 O 5.317 -1.4814 -1.2899 0
M  V30 4 O 2.9749 -1.442 -0.6444 0
M  V30 5 O 3.8043 -3.2706 -2.0017 0 CHG=-1
M  V30 6 C 2.9593 -0.0997 -0.1319 0 CFG=1
M  V30 7 C 1.5703 0.1372 0.4975 0 CFG=1
M  V30 8 C 4.0278 0.044 0.9674 0 CFG=1
M  V30 9 O 1.4581 1.4083 1.1478 0
M  V30 10 O 0.5775 0.0683 -0.5462 0
M  V30 11 O 5.3012 0.4211 0.4337 0
M  V30 12 C 3.6746 1.0631 1.9927 0
M  V30 13 C 2.4847 1.6847 2.0421 0
M  V30 14 C -0.7542 -0.1854 -0.0675 0 CFG=1
M  V30 15 C 2.219 2.7703 3.1453 0
M  V30 16 C -1.6752 0.9305 -0.6039 0 CFG=2
M  V30 17 C -1.2303 -1.5479 -0.6011 0 CFG=2
M  V30 18 O 1.3542 3.6469 2.8575 0
M  V30 19 O 2.9021 2.6497 4.2088 0 CHG=-1
M  V30 20 O -1.3677 2.181 0.0508 0
M  V30 21 C -3.1675 0.6111 -0.3682 0 CFG=1
M  V30 22 O -2.6038 -1.7871 -0.2431 0
M  V30 23 C -0.4384 -2.7234 -0.0132 0
M  V30 24 N -3.9868 1.6654 -1.0505 0
M  V30 25 C -3.4912 -0.8273 -0.8272 0 CFG=2
M  V30 26 O -0.7305 -2.8719 1.3822 0
M  V30 27 S -5.6423 1.4371 -1.1627 0
M  V30 28 O -3.4782 -0.9617 -2.2445 0
M  V30 29 O -6.1058 2.757 -1.5562 0
M  V30 30 O -5.7377 0.4028 -2.1856 0
M  V30 31 O -6.0019 1.0141 0.1809 0 CHG=-1
M  V30 32 H 3.1282 0.6133 -0.9486 0
M  V30 33 H 1.3637 -0.6609 1.2247 0
M  V30 34 H 4.1758 -0.9168 1.4751 0
M  V30 35 H 5.5066 -0.2624 -0.2513 0
M  V30 36 H 4.4373 1.3138 2.7252 0
M  V30 37 H -0.7931 -0.1615 1.0298 0
M  V30 38 H -1.4801 1.0924 -1.6714 0
M  V30 39 H -1.1105 -1.5887 -1.6914 0
M  V30 40 H -0.3999 2.2012 0.213 0
M  V30 41 H -3.3489 0.6946 0.712 0
M  V30 42 H -0.747 -3.657 -0.4957 0
M  V30 43 H 0.6397 -2.6152 -0.1421 0
M  V30 44 H -3.8102 2.5911 -0.6632 0
M  V30 45 H -4.4872 -1.1198 -0.4804 0
M  V30 46 H -1.6984 -2.7446 1.4387 0
M  V30 47 H -4.2937 -0.4656 -2.5111 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 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 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 25 28
M  V30 28 2 27 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 12 13
M  V30 32 1 22 25
M  V30 33 1 6 32
M  V30 34 1 7 33
M  V30 35 1 8 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 14 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 23 42
M  V30 44 1 23 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 26 46
M  V30 48 1 28 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 8 14 16 17 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288504

>  <DATABASE_ID>
DB02353

>  <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])OS([O-])(=O)=O)C([O-])=O)[C@]([H])(O)[C@@]1([H])NS([O-])(=O)=O

$$$$
DB01793
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 Cl 3.7802 -2.3819 -2.3819 0
M  V30 2 C 2.9625 -1.2581 -1.3584 0
M  V30 3 C 1.9266 -1.6164 -0.4926 0
M  V30 4 C 3.4066 0.0665 -1.3859 0
M  V30 5 C 1.3907 -2.9946 -0.4451 0
M  V30 6 C 1.3457 -0.6389 0.3374 0
M  V30 7 C 2.8138 1.0302 -0.5639 0
M  V30 8 O 1.2644 -3.7746 -1.367 0
M  V30 9 O 1.0291 -3.3372 0.8068 0
M  V30 10 C 1.7712 0.6933 0.3065 0
M  V30 11 N 1.162 1.7098 1.0541 0
M  V30 12 C -0.1176 1.8116 1.5457 0
M  V30 13 C -0.3379 2.7013 2.7239 0
M  V30 14 C -1.3296 1.3405 1.198 0
M  V30 15 O 0.5333 3.3631 3.2611 0
M  V30 16 N -1.6381 2.6394 3.0549 0
M  V30 17 C -1.6975 0.5136 0.0446 0
M  V30 18 C -2.3038 1.8426 2.1979 0
M  V30 19 C -1.2567 0.8462 -1.2448 0
M  V30 20 C -2.4962 -0.6272 0.2103 0
M  V30 21 O -3.4931 1.5866 2.2361 0
M  V30 22 C -1.5758 0.0308 -2.3306 0
M  V30 23 C -2.8187 -1.4369 -0.882 0
M  V30 24 Cl -0.9946 0.4372 -3.898 0
M  V30 25 C -2.3517 -1.1112 -2.154 0
M  V30 26 H 4.2142 0.3609 -2.0529 0
M  V30 27 H 0.554 -0.936 1.0205 0
M  V30 28 H 3.165 2.0585 -0.6258 0
M  V30 29 H 0.7194 -4.263 0.7109 0
M  V30 30 H 1.7943 2.4295 1.4081 0
M  V30 31 H -2.0614 3.1326 3.8227 0
M  V30 32 H -0.6491 1.7335 -1.4077 0
M  V30 33 H -2.8734 -0.9027 1.1942 0
M  V30 34 H -3.4341 -2.322 -0.7394 0
M  V30 35 H -2.5979 -1.7475 -3.0001 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 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 17 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 2 22 25
M  V30 25 1 7 10
M  V30 26 1 16 18
M  V30 27 1 23 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 11 30
M  V30 33 1 16 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 23 34
M  V30 37 1 25 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448008

>  <DATABASE_ID>
DB01793

>  <SMILES>
OC(=O)C1=CC(NC2=C(C(=O)NC2=O)C2=CC(Cl)=CC=C2)=CC=C1Cl

$$$$
DB02517
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 -2.0824 2.2368 1.1564 0
M  V30 2 C -0.9275 1.8516 1.2606 0
M  V30 3 O -0.304 1.8757 2.4564 0
M  V30 4 C -0.0545 1.2623 0.1464 0 CFG=2
M  V30 5 N -0.4536 1.8456 -1.149 0
M  V30 6 C -0.1848 -0.2647 0.1714 0
M  V30 7 C 0.8278 -0.9696 -0.7314 0
M  V30 8 C 0.7463 -2.4648 -0.585 0
M  V30 9 O -0.0341 -3.1012 0.1004 0
M  V30 10 O 1.672 -3.0921 -1.3359 0
M  V30 11 H -0.9709 2.2703 3.0571 0
M  V30 12 H 0.9817 1.5637 0.3375 0
M  V30 13 H -1.4728 1.7999 -1.228 0
M  V30 14 H -0.0732 1.3138 -1.9262 0
M  V30 15 H -0.0521 -0.6214 1.202 0
M  V30 16 H -1.2042 -0.5614 -0.111 0
M  V30 17 H 0.6421 -0.7271 -1.7824 0
M  V30 18 H 1.8428 -0.6564 -0.4635 0
M  V30 19 H 1.5193 -4.0445 -1.1595 0
M  V30 END ATOM
M  V30 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
23327

>  <DATABASE_ID>
DB02517

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

$$$$
DB01915
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 2.0112 0.4019 0
M  V30 2 O 1.3772 1.9821 -0.5373 0
M  V30 3 C 0.1503 0.3637 1.2005 0
M  V30 4 C -0.1405 -0.7947 0.2494 0 CFG=2
M  V30 5 N 0.4779 -0.5539 -1.1194 0 CHG=1
M  V30 6 C -1.6603 -1.049 0.0897 0
M  V30 7 O -2.3376 -1.1842 1.1302 0
M  V30 8 O -1.9541 -1.1041 -1.15 0 CHG=-1
M  V30 9 H 2.0218 2.6656 -0.2098 0
M  V30 10 H 1.1762 0.281 1.5763 0
M  V30 11 H -0.5115 0.3497 2.0719 0
M  V30 12 H 0.3094 -1.7214 0.6228 0
M  V30 13 H 0.7254 0.4428 -1.2302 0
M  V30 14 H 1.2188 -1.1967 -1.3844 0
M  V30 15 H -0.3547 -0.7202 -1.7393 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 2 9
M  V30 9 1 3 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 5 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
>  <Molecule Name>
122706489

>  <DATABASE_ID>
DB01915

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

$$$$
DB02277
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 3.0904 7.6205 2.4559 0
M  V30 2 C 2.809 6.0277 1.8717 0
M  V30 3 C 1.5091 5.5369 1.791 0
M  V30 4 C 3.883 5.2352 1.4765 0
M  V30 5 C 1.2802 4.2414 1.3145 0
M  V30 6 C 3.6526 3.9407 1.0006 0
M  V30 7 C 2.3498 3.431 0.9251 0
M  V30 8 N 2.1912 2.1261 0.4187 0
M  V30 9 C 1.0767 1.3145 0.5517 0
M  V30 10 O 0.0759 1.5837 1.2056 0
M  V30 11 N 1.2534 0.1195 -0.1319 0
M  V30 12 C 0.2547 -0.8323 -0.173 0
M  V30 13 N -0.2816 -1.4804 0.9099 0
M  V30 14 C -0.3828 -1.3536 -1.2736 0
M  V30 15 N -1.1991 -2.4084 0.5675 0
M  V30 16 C 0.0361 -1.3058 2.3068 0
M  V30 17 C -1.2881 -2.3217 -0.7679 0
M  V30 18 C -2.2645 -3.2104 -1.5221 0
M  V30 19 C -1.9138 -4.695 -1.2944 0
M  V30 20 C -3.7043 -2.9543 -1.0305 0
M  V30 21 C -2.2294 -2.9425 -3.0411 0
M  V30 22 H 0.6657 6.1525 2.0931 0
M  V30 23 H 4.8987 5.6165 1.5364 0
M  V30 24 H 0.2522 3.8951 1.2499 0
M  V30 25 H 4.506 3.3387 0.7001 0
M  V30 26 H 3.0046 1.708 -0.0049 0
M  V30 27 H 2.0315 0.0061 -0.7635 0
M  V30 28 H -0.2232 -1.0707 -2.3035 0
M  V30 29 H -0.0367 -2.2741 2.8098 0
M  V30 30 H -0.683 -0.6044 2.7357 0
M  V30 31 H 1.0554 -0.9276 2.4094 0
M  V30 32 H -0.8916 -4.9147 -1.6243 0
M  V30 33 H -2.5935 -5.3532 -1.8476 0
M  V30 34 H -1.9817 -4.9683 -0.235 0
M  V30 35 H -3.9871 -1.9036 -1.1657 0
M  V30 36 H -4.4268 -3.5692 -1.579 0
M  V30 37 H -3.8156 -3.1888 0.0345 0
M  V30 38 H -2.4917 -1.903 -3.2708 0
M  V30 39 H -1.2345 -3.1353 -3.4594 0
M  V30 40 H -2.9393 -3.5857 -3.574 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 1 12 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 2 15 17
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 8 26
M  V30 28 1 11 27
M  V30 29 1 14 28
M  V30 30 1 16 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 19 32
M  V30 34 1 19 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 39 1 21 38
M  V30 40 1 21 39
M  V30 41 1 21 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446816

>  <DATABASE_ID>
DB02277

>  <SMILES>
CN1N=C(C=C1NC(=O)NC1=CC=C(Cl)C=C1)C(C)(C)C

$$$$
DB02045
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 N -2.1832 0.9782 -1.4299 0
M  V30 2 C -1.5896 -0.344 -1.5865 0
M  V30 3 C -0.8281 -0.7813 -0.3339 0
M  V30 4 C 0.3797 0.108 -0.0232 0
M  V30 5 C 1.1475 -0.4068 1.1949 0
M  V30 6 C 2.3486 0.4711 1.5085 0
M  V30 7 H -2.737 1.2006 -2.256 0
M  V30 8 H -2.8314 0.9723 -0.6433 0
M  V30 9 H -2.3842 -1.0687 -1.7958 0
M  V30 10 H -0.9166 -0.3372 -2.4506 0
M  V30 11 H -0.4865 -1.8134 -0.4815 0
M  V30 12 H -1.508 -0.7956 0.5275 0
M  V30 13 H 0.051 1.1369 0.1653 0
M  V30 14 H 1.0477 0.1355 -0.8928 0
M  V30 15 H 0.4848 -0.435 2.0678 0
M  V30 16 H 1.4897 -1.4323 1.0136 0
M  V30 17 H 2.8828 0.0846 2.3822 0
M  V30 18 H 3.0474 0.4953 0.6662 0
M  V30 19 H 2.0377 1.4978 1.7273 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 1 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 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 6 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8060

>  <DATABASE_ID>
DB02045

>  <SMILES>
CCCCCN

$$$$
DB02081
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1579 -0.7897 -2.6872 0
M  V30 2 C -0.3495 -0.5075 -1.5017 0
M  V30 3 C -0.8528 0.8882 -1.1193 0 CFG=1
M  V30 4 C -0.0894 -1.5199 -0.3918 0 CFG=1
M  V30 5 C -1.3356 1.0007 0.3368 0
M  V30 6 C 0.2942 1.8747 -1.417 0
M  V30 7 C -1.4109 -2.1268 0.1076 0
M  V30 8 C 0.9003 -2.5984 -0.8779 0
M  V30 9 C -2.5402 0.1263 0.6977 0
M  V30 10 C -0.129 3.3251 -1.4051 0
M  V30 11 C -2.646 -1.2304 0.0091 0
M  V30 12 C 1.4084 -3.4854 0.2359 0
M  V30 13 C -0.9342 3.8342 -2.4344 0
M  V30 14 C 0.2775 4.1791 -0.3705 0
M  V30 15 C 0.8949 -4.7786 0.4054 0
M  V30 16 C 2.3922 -3.0197 1.1202 0
M  V30 17 C -1.3327 5.1727 -2.4271 0
M  V30 18 C -0.1217 5.5178 -0.359 0
M  V30 19 C 1.3545 -5.5935 1.4424 0
M  V30 20 C 2.8524 -3.8313 2.1595 0
M  V30 21 C -0.9292 6.0133 -1.3864 0
M  V30 22 C 2.3309 -5.1178 2.3216 0
M  V30 23 C -1.3504 7.4385 -1.3808 0
M  V30 24 C 2.8217 -5.9867 3.4225 0
M  V30 25 N -1.6979 8.051 -0.2938 0
M  V30 26 N -1.3782 8.1483 -2.5342 0
M  V30 27 N 3.0709 -5.5252 4.6067 0
M  V30 28 N 3.0285 -7.3084 3.2103 0
M  V30 29 H -1.7077 1.0956 -1.7765 0
M  V30 30 H 0.4032 -0.9852 0.4273 0
M  V30 31 H -1.6194 2.0381 0.5537 0
M  V30 32 H -0.515 0.7859 1.031 0
M  V30 33 H 0.7336 1.6685 -2.4024 0
M  V30 34 H 1.1129 1.7162 -0.7022 0
M  V30 35 H -1.634 -3.0398 -0.4594 0
M  V30 36 H -1.2823 -2.4429 1.1506 0
M  V30 37 H 1.768 -2.1228 -1.3554 0
M  V30 38 H 0.4413 -3.2131 -1.6636 0
M  V30 39 H -2.5503 -0.0171 1.7854 0
M  V30 40 H -3.4544 0.687 0.4627 0
M  V30 41 H -3.4972 -1.7699 0.4441 0
M  V30 42 H -2.9084 -1.0841 -1.0462 0
M  V30 43 H -1.2564 3.1886 -3.2495 0
M  V30 44 H 0.9108 3.8102 0.4333 0
M  V30 45 H 0.1288 -5.1588 -0.2674 0
M  V30 46 H 2.8141 -2.0242 0.999 0
M  V30 47 H -1.9725 5.5451 -3.2223 0
M  V30 48 H 0.2207 6.1716 0.4389 0
M  V30 49 H 0.9316 -6.586 1.5709 0
M  V30 50 H 3.6334 -3.4642 2.8203 0
M  V30 51 H -1.6769 7.4149 0.5081 0
M  V30 52 H -1.0226 7.7988 -3.4112 0
M  V30 53 H -1.6562 9.1192 -2.4702 0
M  V30 54 H 2.8461 -4.5282 4.6666 0
M  V30 55 H 2.9737 -7.7408 2.3004 0
M  V30 56 H 3.3805 -7.8497 3.9894 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 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 9 11
M  V30 29 1 18 21
M  V30 30 1 20 22
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 5 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 7 35
M  V30 38 1 7 36
M  V30 39 1 8 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 11 41
M  V30 44 1 11 42
M  V30 45 1 13 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 19 49
M  V30 52 1 20 50
M  V30 53 1 25 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 28 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753851

>  <DATABASE_ID>
DB02081

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

$$$$
DB02233
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9245 2.1556 -0.2307 0
M  V30 2 C -2.4677 1.1635 -0.7536 0
M  V30 3 O -3.6816 0.8956 -1.0505 0 CHG=-1
M  V30 4 C -1.571 -0.0505 -1.1593 0 CFG=2
M  V30 5 N -2.5081 -1.2011 -1.5282 0 CHG=1
M  V30 6 C -0.5935 -0.5716 -0.1114 0
M  V30 7 C 0.6236 0.3385 0.0818 0
M  V30 8 C 1.645 -0.2985 1.0225 0
M  V30 9 C 2.8252 0.6268 1.2824 0
M  V30 10 O 3.7602 -0.0518 2.1103 0
M  V30 11 H -1.058 0.2044 -2.0931 0
M  V30 12 H -2.6967 -1.8262 -0.7432 0
M  V30 13 H -2.2865 -1.6759 -2.4007 0
M  V30 14 H -3.4093 -0.6664 -1.6499 0
M  V30 15 H -1.1087 -0.6895 0.8503 0
M  V30 16 H -0.2394 -1.5676 -0.4078 0
M  V30 17 H 0.3141 1.3036 0.4949 0
M  V30 18 H 1.0958 0.5357 -0.8879 0
M  V30 19 H 2.0082 -1.2444 0.6017 0
M  V30 20 H 1.173 -0.5576 1.9786 0
M  V30 21 H 3.3243 0.8996 0.3474 0
M  V30 22 H 2.5006 1.5387 1.7938 0
M  V30 23 H 4.4665 0.5842 2.3177 0
M  V30 END ATOM
M  V30 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 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 6 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 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
>  <Molecule Name>
38988837

>  <DATABASE_ID>
DB02233

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

$$$$
DB02222
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 -0.2432 -1.2164 -4.2219 0
M  V30 2 O 0.3501 0.0646 -3.6372 0
M  V30 3 O 0.414 -2.5024 -3.7333 0 CHG=-1
M  V30 4 O -0.5235 -1.1562 -5.7197 0 CHG=-1
M  V30 5 C -1.9927 -1.2868 -3.486 0
M  V30 6 O -2.0255 -1.502 -2.0563 0
M  V30 7 C -1.3699 -0.4577 -1.3254 0 CFG=2
M  V30 8 C -0.0193 -0.9595 -0.7931 0
M  V30 9 C -2.3228 -0.1042 -0.1792 0
M  V30 10 N 0.7512 0.0569 -0.1069 0
M  V30 11 C 0.8436 0.242 1.2458 0
M  V30 12 C 1.5591 0.991 -0.708 0
M  V30 13 N 0.2332 -0.4384 2.2303 0
M  V30 14 C 1.7095 1.3096 1.3957 0
M  V30 15 N 2.1509 1.7758 0.1767 0
M  V30 16 C 0.5567 0.0281 3.4431 0
M  V30 17 C 1.9754 1.7156 2.7115 0
M  V30 18 N 1.3819 1.0531 3.7321 0
M  V30 19 N -0.0149 -0.611 4.5089 0
M  V30 20 N 2.8198 2.7656 3.009 0
M  V30 21 H -2.502 -2.1307 -3.9604 0
M  V30 22 H -2.5193 -0.3608 -3.74 0
M  V30 23 H -1.263 0.449 -1.9302 0
M  V30 24 H -0.1746 -1.7947 -0.0982 0
M  V30 25 H 0.6219 -1.3644 -1.5757 0
M  V30 26 H -2.4679 -0.9588 0.491 0
M  V30 27 H -1.9601 0.746 0.4049 0
M  V30 28 H -3.3116 0.1538 -0.5751 0
M  V30 29 H 1.6629 1.0375 -1.7891 0
M  V30 30 H 0.2354 -0.3035 5.429 0
M  V30 31 H -0.6057 -1.3958 4.2971 0
M  V30 32 H 2.9756 3.0013 3.9721 0
M  V30 33 H 3.2587 3.242 2.2325 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 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 12 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 14 15
M  V30 21 1 17 18
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 7 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 9 28
M  V30 30 1 12 29
M  V30 31 1 19 30
M  V30 32 1 19 31
M  V30 33 1 20 32
M  V30 34 1 20 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287571

>  <DATABASE_ID>
DB02222

>  <SMILES>
C[C@@H](CN1C=NC2=C1N=C(N)N=C2N)OCP([O-])([O-])=O

$$$$
DB02097
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 -1.9815 1.3471 -1.9815 0
M  V30 2 C -1.9179 0.188 -1.5766 0
M  V30 3 N -2.9292 -0.7026 -1.8508 0
M  V30 4 N -0.8166 -0.2639 -0.84 0
M  V30 5 C -2.8561 -1.9212 -1.4176 0
M  V30 6 C -0.75 -1.5566 -0.3716 0
M  V30 7 C 0.216 0.7147 -0.5312 0 CFG=2
M  V30 8 N -3.8902 -2.7499 -1.7242 0
M  V30 9 C -1.7225 -2.4305 -0.623 0
M  V30 10 O 1.5126 0.0756 -0.4379 0
M  V30 11 C -0.0011 1.4185 0.8194 0 CFG=2
M  V30 12 C 2.2598 0.7425 0.6152 0 CFG=1
M  V30 13 O -0.938 2.4854 0.8111 0
M  V30 14 C 1.407 1.9084 1.1091 0 CFG=1
M  V30 15 C 2.5322 -0.2973 1.7036 0
M  V30 16 O 1.6469 3.0812 0.3133 0
M  V30 17 O 3.3223 -1.3569 1.1674 0
M  V30 18 H 0.1221 -1.8437 0.205 0
M  V30 19 H 0.2771 1.449 -1.344 0
M  V30 20 H -4.6504 -2.3625 -2.2699 0
M  V30 21 H -3.9386 -3.7169 -1.4418 0
M  V30 22 H -1.7102 -3.4539 -0.2799 0
M  V30 23 H -0.3132 0.6983 1.5846 0
M  V30 24 H 3.2022 1.0776 0.1683 0
M  V30 25 H -0.5823 3.1573 0.195 0
M  V30 26 H 1.5652 2.1813 2.1564 0
M  V30 27 H 3.077 0.1427 2.5439 0
M  V30 28 H 1.606 -0.7437 2.0782 0
M  V30 29 H 2.5411 3.407 0.5224 0
M  V30 30 H 2.965 -1.5439 0.2769 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 6 9
M  V30 18 1 12 14
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6175

>  <DATABASE_ID>
DB02097

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

$$$$
DB02467
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 S -2.4868 0.0 -0.0801 0 CFG=2
M  V30 2 O -2.8525 0.4779 -1.4529 0
M  V30 3 C -0.7033 -0.3795 -0.1018 0
M  V30 4 C -3.0426 -1.718 0.0503 0
M  V30 5 C 0.119 0.9053 -0.148 0
M  V30 6 C 1.6169 0.6417 -0.2349 0 CFG=2
M  V30 7 N 2.0985 -0.0892 1.0123 0 CHG=1
M  V30 8 C 2.4796 1.934 -0.3791 0
M  V30 9 O 2.127 2.7939 -1.2073 0
M  V30 10 O 3.4496 1.8665 0.4512 0 CHG=-1
M  V30 11 H -0.4779 -0.9524 0.8029 0
M  V30 12 H -0.4976 -1.0051 -0.9763 0
M  V30 13 H -2.6899 -2.1442 0.9923 0
M  V30 14 H -4.1349 -1.7324 0.0335 0
M  V30 15 H -2.6587 -2.2985 -0.7917 0
M  V30 16 H -0.1012 1.5248 0.7316 0
M  V30 17 H -0.191 1.5005 -1.0167 0
M  V30 18 H 1.8606 -0.0177 -1.0752 0
M  V30 19 H 1.5902 0.1637 1.8613 0
M  V30 20 H 2.2953 -1.082 0.9006 0
M  V30 21 H 3.0262 0.4028 1.1431 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 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 3 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 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 7 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11869257

>  <DATABASE_ID>
DB02467

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

$$$$
DB02535
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.8122 -2.465 -1.8284 0
M  V30 2 O -6.3372 -2.0182 -0.5592 0
M  V30 3 O -6.5729 -2.3882 -3.0531 0
M  V30 4 N -5.421 -4.0835 -1.6216 0
M  V30 5 C -4.2207 -1.735 -2.087 0
M  V30 6 C -3.6843 -1.6929 -3.3768 0
M  V30 7 C -3.5308 -1.1745 -1.0073 0
M  V30 8 C -2.438 -1.0971 -3.5831 0
M  V30 9 C -2.2845 -0.577 -1.2181 0
M  V30 10 C -1.739 -0.5273 -2.509 0
M  V30 11 C -0.4125 0.0897 -2.782 0
M  V30 12 O 0.2817 -0.3283 -3.7018 0
M  V30 13 N -0.0416 1.1349 -1.9674 0
M  V30 14 C 1.2583 1.7727 -2.0881 0
M  V30 15 C 2.3374 1.0116 -1.3177 0
M  V30 16 O 2.0495 1.0863 0.0846 0
M  V30 17 C 3.0278 0.3793 0.8558 0
M  V30 18 C 2.7209 0.5495 2.3437 0
M  V30 19 O 3.0882 1.8721 2.7541 0
M  V30 20 C 2.6847 2.1812 4.0924 0
M  V30 21 C 3.5921 1.5196 5.1406 0
M  V30 22 N 5.0081 1.8291 4.9139 0
M  V30 23 H -5.8375 -4.6396 -2.3691 0
M  V30 24 H -5.6879 -4.3887 -0.6852 0
M  V30 25 H -4.2235 -2.1202 -4.2196 0
M  V30 26 H -3.9503 -1.2063 -0.0037 0
M  V30 27 H -2.012 -1.0708 -4.5849 0
M  V30 28 H -1.7428 -0.1802 -0.3637 0
M  V30 29 H -0.651 1.4699 -1.2351 0
M  V30 30 H 1.147 2.786 -1.6882 0
M  V30 31 H 1.5272 1.8376 -3.1474 0
M  V30 32 H 2.3705 -0.0384 -1.6294 0
M  V30 33 H 3.3124 1.4742 -1.5073 0
M  V30 34 H 4.0243 0.774 0.6278 0
M  V30 35 H 2.9802 -0.6823 0.5911 0
M  V30 36 H 1.6521 0.3929 2.5269 0
M  V30 37 H 3.306 -0.1768 2.9156 0
M  V30 38 H 1.6367 1.901 4.2489 0
M  V30 39 H 2.7473 3.2703 4.197 0
M  V30 40 H 3.475 0.432 5.1091 0
M  V30 41 H 3.3035 1.8495 6.1439 0
M  V30 42 H 5.2017 1.6537 3.9239 0
M  V30 43 H 5.1447 2.8354 5.0158 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 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 9 10
M  V30 23 1 4 23
M  V30 24 1 4 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 13 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 17 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 21 40
M  V30 41 1 21 41
M  V30 42 1 22 42
M  V30 43 1 22 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2144

>  <DATABASE_ID>
DB02535

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

$$$$
DB01917
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 N 2.5464 0.5238 0.0748 0
M  V30 2 C 1.5538 0.5664 1.1401 0
M  V30 3 C 0.3389 -0.3085 0.8277 0
M  V30 4 C -0.4424 0.1604 -0.4043 0
M  V30 5 C -1.6917 -0.6937 -0.6167 0
M  V30 6 N -2.4254 -0.2455 -1.7942 0
M  V30 7 H 3.3703 1.0539 0.3544 0
M  V30 8 H 2.8567 -0.4355 -0.072 0
M  V30 9 H 2.0154 0.2206 2.0715 0
M  V30 10 H 1.2375 1.6032 1.2972 0
M  V30 11 H -0.3253 -0.2977 1.7009 0
M  V30 12 H 0.6575 -1.3493 0.6885 0
M  V30 13 H -0.729 1.2117 -0.2753 0
M  V30 14 H 0.1946 0.105 -1.2953 0
M  V30 15 H -2.345 -0.6308 0.2605 0
M  V30 16 H -1.4123 -1.7443 -0.7494 0
M  V30 17 H -3.2959 -0.7687 -1.8721 0
M  V30 18 H -2.6848 0.7339 -1.6864 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 1 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1045

>  <DATABASE_ID>
DB01917

>  <SMILES>
NCCCCN

$$$$
DB01945
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 P 2.7023 -0.3272 4.3428 0
M  V30 2 O 3.9504 -0.7577 3.5944 0
M  V30 3 O 1.5286 -1.2951 3.7257 0
M  V30 4 O 2.2207 1.0754 3.9834 0 CHG=-1
M  V30 5 O 2.6761 -0.6419 5.8249 0 CHG=-1
M  V30 6 C 1.5228 -1.4954 2.3262 0
M  V30 7 C 1.4397 -0.1998 1.5235 0 CFG=1
M  V30 8 O 1.1904 -0.5071 0.1205 0
M  V30 9 C 0.3039 0.7187 1.9997 0 CFG=1
M  V30 10 C 0.2386 0.467 -0.3424 0 CFG=2
M  V30 11 O 0.7844 2.0625 2.2012 0
M  V30 12 C -0.6774 0.7396 0.8442 0 CFG=2
M  V30 13 N -0.4661 -0.0908 -1.4859 0
M  V30 14 O -1.3686 1.9904 0.7745 0
M  V30 15 C -0.8795 0.5826 -2.6081 0
M  V30 16 C -0.8521 -1.3996 -1.6277 0
M  V30 17 O -0.6433 1.8782 -2.7886 0
M  V30 18 C -1.5279 -0.3667 -3.3782 0
M  V30 19 N -1.5068 -1.6046 -2.7511 0
M  V30 20 C -2.156 -0.1447 -4.6724 0
M  V30 21 O -2.1878 0.9396 -5.2472 0
M  V30 22 N -2.7188 -1.269 -5.2054 0
M  V30 23 H 2.3982 -2.0817 2.0251 0
M  V30 24 H 0.6574 -2.1258 2.0899 0
M  V30 25 H 2.4025 0.3217 1.5527 0
M  V30 26 H -0.1861 0.4103 2.9285 0
M  V30 27 H 0.7777 1.3621 -0.6747 0
M  V30 28 H 1.4405 1.902 2.9626 0
M  V30 29 H -1.4141 -0.0631 0.9654 0
M  V30 30 H -0.7724 2.5964 1.2758 0
M  V30 31 H -0.6245 -2.1479 -0.8781 0
M  V30 32 H -1.0596 2.1259 -3.6387 0
M  V30 33 H -2.6538 -2.1319 -4.6758 0
M  V30 34 H -3.1801 -1.2293 -6.0982 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 10 12
M  V30 23 1 18 19
M  V30 24 1 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 14 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 22 33
M  V30 35 1 22 34
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
>  <Molecule Name>
46926304

>  <DATABASE_ID>
DB01945

>  <SMILES>
[H][C@]1(COP(O)([O-])=O)O[C@@]([H])(N2C=NC(C(N)=O)=C2[O-])[C@]([H])(O)[C@]1([H])O

$$$$
DB02168
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -1.4155 2.7491 0.3329 0
M  V30 2 C -0.5742 1.1601 -0.1387 0
M  V30 3 N -0.3967 0.9087 -1.4819 0
M  V30 4 C -0.1373 0.2589 0.7447 0
M  V30 5 C 0.2147 -0.2412 -1.8989 0
M  V30 6 N -0.1311 0.1552 2.1069 0
M  V30 7 C 0.5059 -0.9445 0.2099 0
M  V30 8 N 0.6721 -1.1745 -1.1262 0
M  V30 9 C 0.4583 -0.9938 2.3057 0
M  V30 10 N 0.8699 -1.7117 1.1893 0
M  V30 11 H -0.7369 1.6076 -2.1302 0
M  V30 12 H 0.2959 -0.3238 -2.9954 0
M  V30 13 H 0.6321 -1.3967 3.3166 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 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 8
M  V30 11 1 9 10
M  V30 12 1 3 11
M  V30 13 1 5 12
M  V30 14 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
69846

>  <DATABASE_ID>
DB02168

>  <SMILES>
BrC1=NC=NC2=C1NC=N2

$$$$
DB01939
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 N -1.1655 -2.0209 2.4099 0
M  V30 2 C -0.7392 -1.409 1.2632 0
M  V30 3 C -1.0122 -1.128 3.3598 0
M  V30 4 C -0.3103 -0.1109 1.5194 0
M  V30 5 C -0.689 -1.9034 -0.046 0
M  V30 6 N -0.5006 0.0421 2.8723 0
M  V30 7 C 0.1788 0.744 0.5257 0
M  V30 8 C -0.2079 -1.069 -1.0637 0
M  V30 9 C 0.2231 0.2415 -0.7914 0
M  V30 10 C 0.719 1.088 -1.8859 0
M  V30 11 N 1.9255 1.6042 -1.8025 0 CHG=1
M  V30 12 N -0.0534 1.3066 -2.9275 0
M  V30 13 H -1.2518 -1.2684 4.4065 0
M  V30 14 H -1.0181 -2.9179 -0.2507 0
M  V30 15 H -0.3037 0.8669 3.4218 0
M  V30 16 H 0.4896 1.7562 0.7667 0
M  V30 17 H -0.1624 -1.4723 -2.0746 0
M  V30 18 H 2.5095 1.3933 -0.9989 0
M  V30 19 H 2.3208 2.1877 -2.5269 0
M  V30 20 H 0.2333 1.8747 -3.7126 0
M  V30 21 H -0.9892 0.9116 -2.9524 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 4 7
M  V30 7 2 5 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 4 6
M  V30 13 1 8 9
M  V30 14 1 3 13
M  V30 15 1 5 14
M  V30 16 1 6 15
M  V30 17 1 7 16
M  V30 18 1 8 17
M  V30 19 1 11 18
M  V30 20 1 11 19
M  V30 21 1 12 20
M  V30 22 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1800

>  <DATABASE_ID>
DB01939

>  <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=CN2

$$$$
DB02455
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9674 -6.5442 -0.6449 0
M  V30 2 C -0.5953 -5.0377 -0.0248 0
M  V30 3 N -1.2978 -3.9675 -0.4574 0
M  V30 4 N 0.3664 -4.9559 0.9161 0
M  V30 5 C -0.9469 -2.611 -0.4758 0
M  V30 6 C 0.6541 -3.8919 1.8654 0
M  V30 7 C -1.9339 -1.6652 -0.1994 0
M  V30 8 C 0.3279 -2.1969 -0.8579 0
M  V30 9 C 1.0915 -4.4611 3.2043 0
M  V30 10 C -1.638 -0.2922 -0.2549 0
M  V30 11 C 0.6314 -0.8358 -0.9176 0
M  V30 12 C -0.3432 0.1318 -0.6139 0
M  V30 13 C -2.7045 0.6828 0.084 0
M  V30 14 C 0.0581 1.562 -0.7238 0
M  V30 15 O -2.5724 1.7755 0.5967 0
M  V30 16 O -3.9207 0.2234 -0.2667 0
M  V30 17 C -0.153 2.2489 -1.8799 0
M  V30 18 C 0.7144 2.2865 0.3962 0
M  V30 19 C 0.2526 3.6607 -1.9964 0
M  V30 20 C -0.7815 1.6288 -3.0567 0
M  V30 21 C 1.1003 3.6164 0.2253 0
M  V30 22 C 0.9651 1.6791 1.6392 0
M  V30 23 O 0.8895 4.2982 -0.9424 0
M  V30 24 C 0.0266 4.362 -3.1153 0
M  V30 25 C -1.0133 2.3206 -4.1801 0
M  V30 26 C 1.7272 4.3274 1.2512 0
M  V30 27 C 1.5894 2.3851 2.6736 0
M  V30 28 C -0.6333 3.7455 -4.2818 0
M  V30 29 C 1.9667 3.7059 2.4681 0
M  V30 30 O -0.8521 4.3858 -5.3027 0
M  V30 31 O 2.5778 4.4321 3.4459 0
M  V30 32 H -2.127 -4.2113 -0.9905 0
M  V30 33 H 0.8637 -5.8289 1.0551 0
M  V30 34 H 1.4612 -3.2822 1.4503 0
M  V30 35 H -0.234 -3.2719 2.0125 0
M  V30 36 H -2.9317 -1.9958 0.0811 0
M  V30 37 H 1.0905 -2.9268 -1.1202 0
M  V30 38 H 1.3096 -3.6537 3.9099 0
M  V30 39 H 0.3077 -5.0933 3.6345 0
M  V30 40 H 1.9923 -5.0742 3.0948 0
M  V30 41 H 1.634 -0.5303 -1.2143 0
M  V30 42 H -4.5258 0.9552 -0.0192 0
M  V30 43 H -1.0722 0.5839 -3.0358 0
M  V30 44 H 0.6721 0.6497 1.8276 0
M  V30 45 H 0.3166 5.4 -3.2144 0
M  V30 46 H -1.4779 1.8792 -5.0529 0
M  V30 47 H 2.0209 5.3619 1.101 0
M  V30 48 H 1.7665 1.8898 3.6231 0
M  V30 49 H 2.6428 3.8877 4.2474 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 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 2 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 11 12
M  V30 32 1 21 23
M  V30 33 1 25 28
M  V30 34 1 27 29
M  V30 35 1 3 32
M  V30 36 1 4 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 9 40
M  V30 44 1 11 41
M  V30 45 1 16 42
M  V30 46 1 20 43
M  V30 47 1 22 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 31 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
49866988

>  <DATABASE_ID>
DB02455

>  <SMILES>
[H]N(CC)C(=S)N([H])C1=CC=C(C(=C1)C(O)=O)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

$$$$
DB01742
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 -1.324 0.6229 2.4935 0
M  V30 2 C -0.1971 0.4482 2.0287 0
M  V30 3 N 0.097 0.6185 0.6843 0
M  V30 4 C 0.9299 0.0267 2.9362 0
M  V30 5 C -0.9633 1.036 -0.2314 0
M  V30 6 C 1.4148 0.4482 0.0755 0
M  V30 7 C -1.0999 0.0682 -1.4162 0 CFG=1
M  V30 8 C 1.3532 -0.5428 -1.0836 0
M  V30 9 C 0.2646 -0.1586 -2.087 0
M  V30 10 C -1.743 -1.2514 -0.98 0
M  V30 11 H 1.3217 -0.9448 2.6242 0
M  V30 12 H 1.7223 0.7796 2.9288 0
M  V30 13 H 0.5567 -0.0673 3.9606 0
M  V30 14 H -1.923 1.1391 0.2857 0
M  V30 15 H -0.6914 2.0341 -0.597 0
M  V30 16 H 2.1603 0.1131 0.799 0
M  V30 17 H 1.735 1.4335 -0.284 0
M  V30 18 H -1.771 0.5248 -2.1549 0
M  V30 19 H 2.3244 -0.5812 -1.5892 0
M  V30 20 H 1.1562 -1.5489 -0.6952 0
M  V30 21 H 0.187 -0.9286 -2.8631 0
M  V30 22 H 0.566 0.7674 -2.5935 0
M  V30 23 H -2.7414 -1.0729 -0.5665 0
M  V30 24 H -1.8535 -1.9276 -1.8342 0
M  V30 25 H -1.1541 -1.7673 -0.2154 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 9
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 10 25
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
>  <Molecule Name>
449120

>  <DATABASE_ID>
DB01742

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

$$$$
DB01835
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 F -1.5429 -0.7712 0.5398 0
M  V30 2 C -0.9405 0.1095 -0.3073 0 CFG=2
M  V30 3 C -1.7663 0.1702 -1.5926 0
M  V30 4 C 0.4797 -0.3755 -0.5772 0
M  V30 5 C -3.2044 0.6353 -1.335 0 CFG=2
M  V30 6 C 1.2922 -0.4485 0.7139 0
M  V30 7 N -4.0084 0.5224 -2.5737 0
M  V30 8 C -3.2109 2.0974 -0.8796 0
M  V30 9 N 2.6587 -0.8309 0.3636 0
M  V30 10 O -3.007 3.0742 -1.5857 0
M  V30 11 O -3.4278 2.2439 0.4416 0
M  V30 12 C 3.5066 -1.0343 1.3166 0
M  V30 13 N 4.7705 -1.3946 0.9731 0
M  V30 14 C 3.1881 -0.9031 2.7878 0
M  V30 15 H -0.9128 1.0839 0.1907 0
M  V30 16 H -1.7924 -0.8331 -2.0371 0
M  V30 17 H -1.2732 0.8355 -2.3129 0
M  V30 18 H 0.974 0.2949 -1.2908 0
M  V30 19 H 0.4528 -1.3722 -1.035 0
M  V30 20 H -3.6861 0.017 -0.5698 0
M  V30 21 H 0.838 -1.1854 1.3861 0
M  V30 22 H 1.2878 0.5319 1.2039 0
M  V30 23 H -3.6511 1.1917 -3.259 0
M  V30 24 H -3.8853 -0.4035 -2.9793 0
M  V30 25 H -3.4471 3.2146 0.5735 0
M  V30 26 H 4.9784 -1.4883 -0.0124 0
M  V30 27 H 5.4974 -1.5835 1.6471 0
M  V30 28 H 2.8108 0.1006 3.0001 0
M  V30 29 H 2.4347 -1.6438 3.0692 0
M  V30 30 H 4.0825 -1.0712 3.3945 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 2 15
M  V30 15 1 3 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 6 22
M  V30 22 1 7 23
M  V30 23 1 7 24
M  V30 24 1 11 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
93485622

>  <DATABASE_ID>
DB01835

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

$$$$
DB02024
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.2116 0.0 -2.114 0
M  V30 2 C -3.0672 -0.2631 -0.9329 0
M  V30 3 O -4.1274 -0.603 -0.1732 0
M  V30 4 C -1.7892 -0.2639 -0.1446 0
M  V30 5 C -0.6044 0.1234 -1.0244 0
M  V30 6 C 0.6862 0.1264 -0.2439 0
M  V30 7 C 1.1146 1.2858 0.4161 0
M  V30 8 C 1.4585 -1.0384 -0.1439 0
M  V30 9 C 2.2987 1.2819 1.1548 0
M  V30 10 C 2.6424 -1.0401 0.5953 0
M  V30 11 C 3.0623 0.1196 1.2439 0
M  V30 12 H -4.8873 -0.5664 -0.7914 0
M  V30 13 H -1.6417 -1.2676 0.2703 0
M  V30 14 H -1.8954 0.4463 0.6833 0
M  V30 15 H -0.5164 -0.5669 -1.8734 0
M  V30 16 H -0.7652 1.1146 -1.4682 0
M  V30 17 H 0.5288 2.2005 0.3576 0
M  V30 18 H 1.1433 -1.9519 -0.6429 0
M  V30 19 H 2.6255 2.1864 1.6612 0
M  V30 20 H 3.2371 -1.947 0.6652 0
M  V30 21 H 3.9845 0.1176 1.8188 0
M  V30 END ATOM
M  V30 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 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
107

>  <DATABASE_ID>
DB02024

>  <SMILES>
OC(=O)CCC1=CC=CC=C1

$$$$
DB01764
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 98 100 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.9122 -1.5136 0.3981 0
M  V30 2 O -1.3226 -0.4818 -0.4362 0
M  V30 3 O -3.0697 -1.2311 1.2204 0
M  V30 4 C -0.6086 -2.1385 1.4244 0 CFG=1
M  V30 5 C -2.3059 -2.8916 -0.664 0
M  V30 6 C -0.0104 -1.0057 2.2681 0 CFG=1
M  V30 7 C -1.0392 -3.1965 2.4343 0
M  V30 8 C -3.2443 -2.4484 -1.7816 0
M  V30 9 N -0.5377 -1.221 3.6222 0
M  V30 10 C 1.5053 -1.1894 2.1754 0
M  V30 11 C -1.3522 -2.4153 3.696 0
M  V30 12 N -3.4725 -3.558 -2.7349 0
M  V30 13 C -0.4722 -0.377 4.723 0
M  V30 14 O 2.1605 -1.9449 2.8816 0
M  V30 15 O 1.9761 -0.551 1.065 0
M  V30 16 C -3.796 -3.034 -4.0785 0
M  V30 17 C -4.5533 -4.439 -2.2454 0
M  V30 18 O -0.9845 -0.7097 5.7934 0
M  V30 19 C 0.196 0.9176 4.6021 0
M  V30 20 C 3.2598 -0.9823 0.5489 0 CFG=1
M  V30 21 C -2.5506 -2.5405 -4.8113 0
M  V30 22 C -4.4952 -5.8249 -2.8803 0
M  V30 23 N 0.7368 1.483 3.4577 0
M  V30 24 C 0.3586 1.8013 5.6483 0
M  V30 25 C 3.2522 -0.7395 -1.0007 0 CFG=1
M  V30 26 C 4.4415 -0.392 1.3711 0
M  V30 27 C 1.15 2.6733 3.8533 0
M  V30 28 O 0.9814 2.9165 5.187 0
M  V30 29 C 2.2171 -1.6649 -1.6441 0
M  V30 30 C 3.1322 0.7379 -1.3715 0
M  V30 31 C 4.2485 1.0427 1.8577 0
M  V30 32 C 5.7983 -0.5605 0.687 0
M  V30 33 C 1.8207 3.7314 3.0704 0
M  V30 34 C 1.2592 -1.4713 -2.5662 0
M  V30 35 C 0.8032 4.694 2.4997 0
M  V30 36 C 0.9409 -0.2249 -3.2936 0
M  V30 37 O -0.2138 5.0374 3.1074 0
M  V30 38 C 1.1731 5.3356 1.1724 0
M  V30 39 O 1.4728 0.0277 -4.3655 0
M  V30 40 N -0.0255 0.5238 -2.6858 0
M  V30 41 C -0.0304 5.9016 0.4182 0 CFG=2
M  V30 42 C -0.567 1.7168 -3.2823 0
M  V30 43 O -0.6167 6.9688 1.1625 0
M  V30 44 C -1.0987 4.8901 0.1024 0
M  V30 45 C 0.2107 2.8894 -2.7852 0
M  V30 46 C -1.126 3.9615 -0.8798 0
M  V30 47 C -0.0281 3.8009 -1.8265 0
M  V30 48 C -2.3392 3.074 -0.9729 0
M  V30 49 H 0.1149 -2.5645 0.7186 0
M  V30 50 H -2.7486 -3.6723 -0.0409 0
M  V30 51 H -1.3609 -3.2561 -1.0803 0
M  V30 52 H -0.2851 -0.0048 1.9263 0
M  V30 53 H -0.1917 -3.8645 2.6328 0
M  V30 54 H -1.881 -3.8168 2.117 0
M  V30 55 H -4.1916 -2.0672 -1.3782 0
M  V30 56 H -2.777 -1.5977 -2.2889 0
M  V30 57 H -1.1323 -2.9845 4.6049 0
M  V30 58 H -2.4032 -2.1077 3.7294 0
M  V30 59 H -4.2267 -3.8215 -4.706 0
M  V30 60 H -4.5465 -2.2354 -4.0217 0
M  V30 61 H -4.4568 -4.5922 -1.1641 0
M  V30 62 H -5.5394 -3.9857 -2.4084 0
M  V30 63 H 3.3235 -2.0738 0.6785 0
M  V30 64 H -2.8116 -2.2558 -5.836 0
M  V30 65 H -1.791 -3.3276 -4.8668 0
M  V30 66 H -2.1024 -1.665 -4.3333 0
M  V30 67 H -5.2418 -6.4777 -2.4156 0
M  V30 68 H -3.512 -6.2837 -2.7311 0
M  V30 69 H -4.7046 -5.8008 -3.9532 0
M  V30 70 H 0.0957 1.7875 6.6963 0
M  V30 71 H 4.2148 -1.0892 -1.3955 0
M  V30 72 H 4.4952 -0.9907 2.2915 0
M  V30 73 H 2.3128 -2.6992 -1.307 0
M  V30 74 H 2.2237 1.1904 -0.9631 0
M  V30 75 H 3.1438 0.8803 -2.4556 0
M  V30 76 H 3.9891 1.3063 -1.0038 0
M  V30 77 H 3.3661 1.1151 2.4971 0
M  V30 78 H 4.1409 1.7589 1.0424 0
M  V30 79 H 5.1052 1.3615 2.4622 0
M  V30 80 H 5.8994 0.0915 -0.1855 0
M  V30 81 H 6.6105 -0.31 1.3784 0
M  V30 82 H 5.9474 -1.5967 0.366 0
M  V30 83 H 2.3728 3.2692 2.248 0
M  V30 84 H 2.5314 4.2972 3.6806 0
M  V30 85 H 0.6591 -2.3116 -2.9043 0
M  V30 86 H 1.8846 6.1378 1.4 0
M  V30 87 H 1.6811 4.5894 0.5527 0
M  V30 88 H -0.4006 0.2378 -1.7813 0
M  V30 89 H 0.3219 6.3621 -0.5109 0
M  V30 90 H -1.6301 1.7558 -3.0513 0
M  V30 91 H -0.4838 1.6611 -4.3735 0
M  V30 92 H -0.8742 6.5956 2.0316 0
M  V30 93 H -1.9547 4.9357 0.7772 0
M  V30 94 H 1.1449 3.0148 -3.3371 0
M  V30 95 H 0.7606 4.5477 -1.7376 0
M  V30 96 H -2.066 2.0254 -0.8366 0
M  V30 97 H -2.8416 3.207 -1.9363 0
M  V30 98 H -3.0839 3.3021 -0.2013 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 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 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 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 2 29 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 2 44 46
M  V30 46 2 45 47
M  V30 47 1 46 48
M  V30 48 1 9 11
M  V30 49 1 27 28
M  V30 50 1 46 47
M  V30 51 1 4 49
M  V30 52 1 5 50
M  V30 53 1 5 51
M  V30 54 1 6 52
M  V30 55 1 7 53
M  V30 56 1 7 54
M  V30 57 1 8 55
M  V30 58 1 8 56
M  V30 59 1 11 57
M  V30 60 1 11 58
M  V30 61 1 16 59
M  V30 62 1 16 60
M  V30 63 1 17 61
M  V30 64 1 17 62
M  V30 65 1 20 63
M  V30 66 1 21 64
M  V30 67 1 21 65
M  V30 68 1 21 66
M  V30 69 1 22 67
M  V30 70 1 22 68
M  V30 71 1 22 69
M  V30 72 1 24 70
M  V30 73 1 25 71
M  V30 74 1 26 72
M  V30 75 1 29 73
M  V30 76 1 30 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 31 79
M  V30 82 1 32 80
M  V30 83 1 32 81
M  V30 84 1 32 82
M  V30 85 1 33 83
M  V30 86 1 33 84
M  V30 87 1 34 85
M  V30 88 1 38 86
M  V30 89 1 38 87
M  V30 90 1 40 88
M  V30 91 1 41 89
M  V30 92 1 42 90
M  V30 93 1 42 91
M  V30 94 1 43 92
M  V30 95 1 44 93
M  V30 96 1 45 94
M  V30 97 1 47 95
M  V30 98 1 48 96
M  V30 99 1 48 97
M  V30 100 1 48 98
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 20 25 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6323289

>  <DATABASE_ID>
DB01764

>  <SMILES>
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O

$$$$
DB02174
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 -2.76 2.0694 0.9193 0
M  V30 2 C -1.6829 1.5887 1.2396 0
M  V30 3 O -1.4096 1.3244 2.5318 0
M  V30 4 C -0.5188 1.2611 0.2957 0 CFG=2
M  V30 5 N -0.8304 1.7411 -1.0719 0
M  V30 6 C -0.2454 -0.2456 0.2877 0
M  V30 7 C 0.9498 -0.6261 -0.5858 0
M  V30 8 C 1.2546 -2.1057 -0.5128 0
M  V30 9 O 0.6557 -2.9107 0.1889 0
M  V30 10 N 2.289 -2.5014 -1.3092 0
M  V30 11 H -2.2285 1.5754 3.0091 0
M  V30 12 H 0.3597 1.8119 0.6505 0
M  V30 13 H -1.0722 2.7334 -1.0091 0
M  V30 14 H -1.7051 1.299 -1.368 0
M  V30 15 H -0.0618 -0.5874 1.3149 0
M  V30 16 H -1.1385 -0.7899 -0.0488 0
M  V30 17 H 0.7597 -0.3738 -1.6352 0
M  V30 18 H 1.8428 -0.0788 -0.2614 0
M  V30 19 H 2.5412 -3.4809 -1.3038 0
M  V30 20 H 2.7982 -1.8663 -1.9073 0
M  V30 END ATOM
M  V30 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
145815

>  <DATABASE_ID>
DB02174

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

$$$$
DB02044
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 N -2.2402 -0.1543 -0.6948 0
M  V30 2 C -3.1493 -0.8784 -1.2564 0
M  V30 3 C -0.9535 -0.7752 -0.3701 0
M  V30 4 N -4.3359 -0.286 -1.5529 0
M  V30 5 C -2.9871 -2.3391 -1.6069 0
M  V30 6 C -0.006 0.1849 0.3158 0
M  V30 7 C 1.372 0.12 0.0573 0
M  V30 8 C -0.4684 1.1024 1.268 0
M  V30 9 C 2.2775 0.9688 0.7151 0
M  V30 10 C 0.4206 1.9492 1.9301 0
M  V30 11 C 1.7865 1.8835 1.6554 0
M  V30 12 C 3.7513 0.8903 0.4123 0
M  V30 13 N 4.3169 -0.3845 0.8388 0
M  V30 14 H -1.0946 -1.6287 0.3038 0
M  V30 15 H -0.4818 -1.1321 -1.2936 0
M  V30 16 H -4.4363 0.6949 -1.3251 0
M  V30 17 H -5.1037 -0.767 -1.997 0
M  V30 18 H -2.153 -2.4638 -2.3024 0
M  V30 19 H -2.797 -2.9189 -0.6999 0
M  V30 20 H -3.8932 -2.7267 -2.0813 0
M  V30 21 H 1.7553 -0.6032 -0.6604 0
M  V30 22 H -1.5315 1.1601 1.4917 0
M  V30 23 H 0.0454 2.66 2.6612 0
M  V30 24 H 2.4639 2.5513 2.1816 0
M  V30 25 H 3.9061 1.0224 -0.6644 0
M  V30 26 H 4.2866 1.7059 0.912 0
M  V30 27 H 4.1194 -0.5109 1.8306 0
M  V30 28 H 5.3294 -0.3457 0.7478 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 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 12 13
M  V30 13 1 10 11
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 7 21
M  V30 22 1 8 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 13 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1433

>  <DATABASE_ID>
DB02044

>  <SMILES>
CC(=N)NCC1=CC(CN)=CC=C1

$$$$
DB02430
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 P 1.8575 0.0 5.0942 0
M  V30 2 O 1.6154 -0.9269 6.2309 0
M  V30 3 O 1.426 -0.5033 3.6429 0
M  V30 4 O 1.1249 1.4123 5.2779 0
M  V30 5 O 3.3878 0.4228 4.9486 0
M  V30 6 C 1.6286 0.35 2.524 0
M  V30 7 C 0.3138 0.5979 1.7707 0 CFG=1
M  V30 8 O -0.0871 -0.6332 1.1465 0
M  V30 9 C -0.7968 1.134 2.6838 0 CFG=1
M  V30 10 C -1.264 -0.5016 0.3482 0 CFG=2
M  V30 11 O -0.441 2.3945 3.2665 0
M  V30 12 C -2.0899 1.3215 1.8819 0 CFG=1
M  V30 13 O -1.0438 0.39 -0.7463 0
M  V30 14 C -2.4641 0.0176 1.1672 0 CFG=1
M  V30 15 O -3.1305 1.7209 2.7898 0
M  V30 16 C -0.2489 -0.1993 -1.7785 0 CFG=1
M  V30 17 O -3.5962 0.2136 0.3041 0
M  V30 18 O -1.0 -1.2225 -2.4373 0
M  V30 19 C 0.1665 0.9199 -2.7633 0 CFG=2
M  V30 20 C -0.3079 -1.8634 -3.5269 0 CFG=1
M  V30 21 O -0.9738 1.6521 -3.2418 0
M  V30 22 C 0.9358 0.3254 -3.9521 0 CFG=2
M  V30 23 C 0.1509 -0.839 -4.5788 0 CFG=2
M  V30 24 C 0.8089 -2.7864 -3.0174 0
M  V30 25 O 2.23 -0.1199 -3.5453 0
M  V30 26 O -1.012 -0.2862 -5.2238 0
M  V30 27 O 0.2432 -3.812 -2.199 0
M  V30 28 H 1.1313 1.6524 6.2264 0
M  V30 29 H 3.9729 -0.3335 5.1433 0
M  V30 30 H 2.0716 1.3029 2.833 0
M  V30 31 H 2.3449 -0.1526 1.8656 0
M  V30 32 H 0.5404 1.3319 0.9861 0
M  V30 33 H -1.0047 0.4375 3.5063 0
M  V30 34 H -1.5267 -1.4937 -0.037 0
M  V30 35 H 0.1388 2.1933 4.0345 0
M  V30 36 H -1.991 2.1436 1.1624 0
M  V30 37 H -2.7551 -0.7278 1.9168 0
M  V30 38 H -2.7748 2.5007 3.258 0
M  V30 39 H 0.6497 -0.6303 -1.3235 0
M  V30 40 H -3.28 0.7677 -0.4358 0
M  V30 41 H 0.7912 1.6419 -2.2249 0
M  V30 42 H -1.0725 -2.5047 -3.9838 0
M  V30 43 H -1.4817 1.0362 -3.8115 0
M  V30 44 H 1.0711 1.1011 -4.7168 0
M  V30 45 H 0.7537 -1.3326 -5.3495 0
M  V30 46 H 1.3226 -3.2728 -3.852 0
M  V30 47 H 1.5532 -2.2701 -2.4087 0
M  V30 48 H 2.7929 0.6734 -3.4665 0
M  V30 49 H -1.4866 -1.0184 -5.6592 0
M  V30 50 H -0.3941 -3.3783 -1.6005 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 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 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 12 14
M  V30 28 1 22 23
M  V30 29 1 4 28
M  V30 30 1 5 29
M  V30 31 1 6 30
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 9 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 16 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 22 44
M  V30 46 1 23 45
M  V30 47 1 24 46
M  V30 48 1 24 47
M  V30 49 1 25 48
M  V30 50 1 26 49
M  V30 51 1 27 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 7 9 10 12 14 16 19 20 22 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
122336

>  <DATABASE_ID>
DB02430

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

$$$$
DB01935
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 3.4392 2.0784 -1.5185 0
M  V30 2 C 3.0247 0.5714 -0.5765 0
M  V30 3 C 1.5495 0.1561 -0.7577 0 CFG=2
M  V30 4 N 0.5839 1.1912 -0.3583 0
M  V30 5 C 1.2856 -1.1919 -0.0489 0
M  V30 6 C 0.5121 1.7279 0.908 0
M  V30 7 C -0.068 -1.7743 -0.3903 0
M  V30 8 O 1.2985 1.4384 1.8046 0
M  V30 9 C -0.588 2.7363 1.1026 0
M  V30 10 C -1.141 -1.6418 0.5006 0
M  V30 11 C -0.2746 -2.4334 -1.6101 0
M  V30 12 C -1.5691 2.3308 2.1552 0
M  V30 13 C -2.3972 -2.1556 0.1772 0
M  V30 14 C -1.5318 -2.9485 -1.9308 0
M  V30 15 O -1.8575 1.2016 2.5119 0
M  V30 16 O -2.2264 3.3914 2.6713 0
M  V30 17 C -2.5927 -2.8085 -1.0379 0
M  V30 18 H 2.6658 2.9041 -0.7984 0
M  V30 19 H 3.2752 0.7444 0.4736 0
M  V30 20 H 3.6805 -0.2268 -0.9403 0
M  V30 21 H 1.3755 0.0128 -1.8331 0
M  V30 22 H -0.1421 1.4085 -1.0298 0
M  V30 23 H 2.0517 -1.9224 -0.3404 0
M  V30 24 H 1.3776 -1.0856 1.0389 0
M  V30 25 H -1.1373 2.9101 0.1721 0
M  V30 26 H -0.1075 3.6763 1.397 0
M  V30 27 H -1.0061 -1.1347 1.4551 0
M  V30 28 H 0.5426 -2.5535 -2.3172 0
M  V30 29 H -3.2209 -2.0459 0.8781 0
M  V30 30 H -1.6833 -3.4619 -2.8767 0
M  V30 31 H -2.8347 2.9964 3.3319 0
M  V30 32 H -3.5708 -3.2116 -1.2865 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 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 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 17
M  V30 18 1 1 18
M  V30 19 1 2 19
M  V30 20 1 2 20
M  V30 21 1 3 21
M  V30 22 1 4 22
M  V30 23 1 5 23
M  V30 24 1 5 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 16 31
M  V30 32 1 17 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
>  <Molecule Name>
657144

>  <DATABASE_ID>
DB01935

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

$$$$
DB02235
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 S -2.5656 -0.4806 0.3204 0 CFG=1
M  V30 2 O -3.2184 -1.8158 0.5227 0
M  V30 3 C -0.7972 -0.8048 0.0357 0
M  V30 4 C -2.9621 0.0737 -1.3567 0
M  V30 5 C 0.0281 0.4705 0.1234 0
M  V30 6 C 1.5232 0.1943 0.0181 0 CFG=2
M  V30 7 N 2.0139 -0.5362 1.258 0 CHG=1
M  V30 8 C 2.3627 1.4966 -0.1438 0
M  V30 9 O 1.9798 2.336 -0.9825 0
M  V30 10 O 3.3391 1.461 0.6767 0 CHG=-1
M  V30 11 H -0.6702 -1.3064 -0.9286 0
M  V30 12 H -0.4918 -1.5074 0.8182 0
M  V30 13 H -2.4324 1.0026 -1.5764 0
M  V30 14 H -4.0382 0.2549 -1.4141 0
M  V30 15 H -2.6883 -0.6973 -2.0804 0
M  V30 16 H -0.1869 1.0016 1.0603 0
M  V30 17 H -0.278 1.1503 -0.6802 0
M  V30 18 H 1.7574 -0.4615 -0.8277 0
M  V30 19 H 1.4873 -0.3168 2.1062 0
M  V30 20 H 2.2164 -1.5278 1.1362 0
M  V30 21 H 2.9324 -0.0355 1.4036 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 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 3 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 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 7 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11862103

>  <DATABASE_ID>
DB02235

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

$$$$
DB01990
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 S 7.2312 -1.1222 5.6208 0
M  V30 2 O 7.8765 -1.5231 4.3935 0
M  V30 3 O 6.6723 -2.0775 6.5504 0
M  V30 4 O 6.0769 -0.0357 5.2784 0
M  V30 5 O 8.2747 -0.241 6.472 0
M  V30 6 C 5.0216 -0.4357 4.4102 0 CFG=2
M  V30 7 C 5.2806 0.1118 3.0053 0
M  V30 8 C 3.7185 0.1274 4.9748 0
M  V30 9 C 4.1019 -0.1106 2.0816 0
M  V30 10 C 2.536 -0.1683 4.0532 0
M  V30 11 C 4.2881 -0.6803 0.8774 0
M  V30 12 C 2.7216 0.3315 2.5897 0 CFG=2
M  V30 13 C 3.2058 -0.9264 -0.1261 0
M  V30 14 C 1.5715 -0.2934 1.7026 0 CFG=2
M  V30 15 C 2.6756 1.8782 2.5656 0
M  V30 16 C 1.8954 -0.1865 0.187 0 CFG=2
M  V30 17 C 0.1541 0.2341 2.0401 0
M  V30 18 C 0.734 -0.7675 -0.6287 0 CFG=1
M  V30 19 C -0.9502 -0.3077 1.1154 0
M  V30 20 C -0.6263 -0.0726 -0.3718 0 CFG=2
M  V30 21 C 0.8643 -0.775 -2.1432 0
M  V30 22 C -1.5111 -0.8527 -1.3954 0 CFG=2
M  V30 23 C -0.6182 1.4416 -0.6906 0
M  V30 24 C -0.5729 -0.9867 -2.6333 0
M  V30 25 C -2.9141 -0.2973 -1.7894 0 CFG=1
M  V30 26 C -3.583 -1.2383 -2.829 0
M  V30 27 C -3.8265 -0.1101 -0.574 0
M  V30 28 C -4.9676 -0.8277 -3.3531 0
M  V30 29 C -4.9856 0.5514 -4.0196 0
M  V30 30 C -6.372 0.9537 -4.5596 0
M  V30 31 C -6.8457 0.0456 -5.6955 0
M  V30 32 C -6.3375 2.4059 -5.0435 0
M  V30 33 H 7.8886 -0.0953 7.3583 0
M  V30 34 H 4.9457 -1.5311 4.3753 0
M  V30 35 H 5.5083 1.1839 3.0595 0
M  V30 36 H 6.192 -0.3479 2.6039 0
M  V30 37 H 3.5329 -0.3074 5.965 0
M  V30 38 H 3.814 1.2068 5.1463 0
M  V30 39 H 1.6372 0.2765 4.497 0
M  V30 40 H 2.3741 -1.2549 4.0528 0
M  V30 41 H 5.2857 -0.9945 0.5745 0
M  V30 42 H 3.0356 -2.009 -0.1779 0
M  V30 43 H 3.5662 -0.6143 -1.1138 0
M  V30 44 H 1.5433 -1.3718 1.9291 0
M  V30 45 H 1.7762 2.2638 3.0569 0
M  V30 46 H 3.5243 2.3287 3.0911 0
M  V30 47 H 2.6945 2.2696 1.5433 0
M  V30 48 H 2.0362 0.866 -0.0843 0
M  V30 49 H 0.129 1.3269 1.9982 0
M  V30 50 H -0.1053 -0.0382 3.0695 0
M  V30 51 H 0.6376 -1.8243 -0.3266 0
M  V30 52 H -1.8919 0.1675 1.4012 0
M  V30 53 H -1.076 -1.3809 1.3082 0
M  V30 54 H 1.2615 0.175 -2.5179 0
M  V30 55 H 1.5265 -1.5718 -2.4969 0
M  V30 56 H -1.665 -1.867 -0.996 0
M  V30 57 H 0.1501 1.9867 -0.136 0
M  V30 58 H -0.4429 1.6427 -1.7522 0
M  V30 59 H -1.5767 1.9023 -0.4307 0
M  V30 60 H -0.8055 -0.2458 -3.4068 0
M  V30 61 H -0.6817 -1.9797 -3.0841 0
M  V30 62 H -2.7737 0.6825 -2.2603 0
M  V30 63 H -3.6721 -2.242 -2.3929 0
M  V30 64 H -2.9287 -1.3426 -3.7024 0
M  V30 65 H -3.4532 0.6742 0.0865 0
M  V30 66 H -4.8311 0.2107 -0.8629 0
M  V30 67 H -3.9185 -1.0377 1.0E-4 0
M  V30 68 H -5.7082 -0.8654 -2.5469 0
M  V30 69 H -5.2738 -1.5894 -4.0794 0
M  V30 70 H -4.2496 0.5735 -4.8331 0
M  V30 71 H -4.6729 1.3067 -3.2893 0
M  V30 72 H -7.1007 0.8901 -3.7414 0
M  V30 73 H -7.0128 -0.9774 -5.3463 0
M  V30 74 H -6.1144 0.0143 -6.5101 0
M  V30 75 H -7.7953 0.4037 -6.1082 0
M  V30 76 H -6.0438 3.0804 -4.232 0
M  V30 77 H -5.6253 2.534 -5.8659 0
M  V30 78 H -7.3246 2.7225 -5.397 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 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 10 12
M  V30 33 1 14 16
M  V30 34 1 19 20
M  V30 35 1 22 24
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 7 35
M  V30 39 1 7 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 13 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 15 45
M  V30 49 1 15 46
M  V30 50 1 15 47
M  V30 51 1 16 48
M  V30 52 1 17 49
M  V30 53 1 17 50
M  V30 54 1 18 51
M  V30 55 1 19 52
M  V30 56 1 19 53
M  V30 57 1 21 54
M  V30 58 1 21 55
M  V30 59 1 22 56
M  V30 60 1 23 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 24 61
M  V30 65 1 25 62
M  V30 66 1 26 63
M  V30 67 1 26 64
M  V30 68 1 27 65
M  V30 69 1 27 66
M  V30 70 1 27 67
M  V30 71 1 28 68
M  V30 72 1 28 69
M  V30 73 1 29 70
M  V30 74 1 29 71
M  V30 75 1 30 72
M  V30 76 1 31 73
M  V30 77 1 31 74
M  V30 78 1 31 75
M  V30 79 1 32 76
M  V30 80 1 32 77
M  V30 81 1 32 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 12 14 16 18 20 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65076

>  <DATABASE_ID>
DB01990

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

$$$$
DB02518
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 -0.9963 0.0766 2.4539 0
M  V30 2 C -1.5115 -0.3406 1.4259 0
M  V30 3 O -2.7808 -0.7922 1.4296 0
M  V30 4 C -0.8372 -0.4359 0.0615 0 CFG=1
M  V30 5 N 0.3324 0.4398 0.0712 0
M  V30 6 C -0.4471 -1.8792 -0.2237 0
M  V30 7 C 0.9063 0.9063 -1.0833 0
M  V30 8 O 0.5051 0.6151 -2.2044 0
M  V30 9 C 2.104 1.7877 -0.8578 0
M  V30 10 H -3.0813 -0.6738 2.3553 0
M  V30 11 H -1.5315 -0.0614 -0.6992 0
M  V30 12 H 0.6992 0.7191 0.9761 0
M  V30 13 H 0.248 -2.2578 0.5343 0
M  V30 14 H 0.0419 -1.973 -1.1986 0
M  V30 15 H -1.3266 -2.5318 -0.2214 0
M  V30 16 H 2.0069 2.3513 0.0743 0
M  V30 17 H 2.1927 2.4984 -1.6841 0
M  V30 18 H 3.0026 1.167 -0.8122 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 9 16
M  V30 16 1 9 17
M  V30 17 1 9 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
>  <Molecule Name>
88064

>  <DATABASE_ID>
DB02518

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

$$$$
DB01783
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 0.2325 -1.0081 0.7754 0
M  V30 2 C 0.3222 -0.0334 0.0373 0
M  V30 3 N 1.4161 0.809 0.0378 0
M  V30 4 C -0.7232 0.3598 -1.035 0 CFG=2
M  V30 5 C 2.5313 0.6537 0.9481 0
M  V30 6 O -0.6821 1.7901 -1.1967 0
M  V30 7 C -2.1747 -0.1261 -0.7553 0
M  V30 8 C 3.484 -0.4466 0.5039 0
M  V30 9 C -2.6542 0.3154 0.6447 0
M  V30 10 C -2.2854 -1.6581 -0.8714 0
M  V30 11 C -3.1208 0.4859 -1.8173 0
M  V30 12 C 4.6444 -0.5482 1.4486 0
M  V30 13 O -2.4301 1.7136 0.8295 0
M  V30 14 O 4.8911 0.1725 2.4002 0
M  V30 15 O 5.4688 -1.5657 1.1293 0
M  V30 16 H 1.3525 1.6234 -0.5699 0
M  V30 17 H -0.3674 -0.0638 -1.9822 0
M  V30 18 H 2.1365 0.4417 1.9488 0
M  V30 19 H 3.0459 1.62 0.991 0
M  V30 20 H -1.2155 2.1421 -0.4477 0
M  V30 21 H 2.9668 -1.4118 0.4808 0
M  V30 22 H 3.8673 -0.2306 -0.4993 0
M  V30 23 H -3.7259 0.1218 0.7689 0
M  V30 24 H -2.1268 -0.2178 1.4416 0
M  V30 25 H -3.3276 -1.9843 -0.7747 0
M  V30 26 H -1.7182 -2.1776 -0.0945 0
M  V30 27 H -1.919 -2.0065 -1.8434 0
M  V30 28 H -3.1577 1.5789 -1.7595 0
M  V30 29 H -2.7993 0.2155 -2.8295 0
M  V30 30 H -4.1467 0.1216 -1.6877 0
M  V30 31 H -2.779 1.9314 1.7145 0
M  V30 32 H 6.1719 -1.5307 1.8114 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 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 10 27
M  V30 27 1 11 28
M  V30 28 1 11 29
M  V30 29 1 11 30
M  V30 30 1 13 31
M  V30 31 1 15 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
>  <Molecule Name>
6613

>  <DATABASE_ID>
DB01783

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

$$$$
DB02004
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.2902 2.5817 2.824 0
M  V30 2 C -0.7756 3.5303 1.4687 0
M  V30 3 C -0.7683 3.0122 0.1595 0
M  V30 4 C -0.3562 4.8401 1.7247 0
M  V30 5 C -1.198 1.6417 -0.1486 0
M  V30 6 C -0.3029 3.8401 -0.8804 0
M  V30 7 C 0.0844 5.6413 0.6757 0
M  V30 8 N -0.2027 0.7364 -0.035 0
M  V30 9 C -2.4888 1.3076 -0.5486 0
M  V30 10 C 0.117 5.1478 -0.6254 0
M  V30 11 Cl 0.5995 7.2529 0.9888 0
M  V30 12 C -0.5053 -0.541 -0.301 0
M  V30 13 C -2.695 -0.0436 -0.7751 0
M  V30 14 C -3.5646 2.3351 -0.7486 0
M  V30 15 N -1.7245 -0.9612 -0.6752 0
M  V30 16 C 0.5686 -1.546 -0.1809 0
M  V30 17 N -3.9145 -0.5553 -1.18 0
M  V30 18 N -4.0931 2.8508 0.5087 0
M  V30 19 C 0.3451 -2.9023 -0.4777 0
M  V30 20 C 1.8644 -1.192 0.2363 0
M  V30 21 C 1.3578 -3.8619 -0.3666 0
M  V30 22 C 2.8894 -2.1377 0.3533 0
M  V30 23 O 0.9701 -5.1335 -0.6944 0
M  V30 24 C 2.6322 -3.4752 0.0499 0
M  V30 25 O 4.0878 -1.6239 0.7705 0
M  V30 26 C 1.9511 -6.1573 -0.5945 0
M  V30 27 C 5.1659 -2.5363 0.9307 0
M  V30 28 H -0.3711 5.2291 2.7392 0
M  V30 29 H -0.26 3.4583 -1.8993 0
M  V30 30 H 0.472 5.7698 -1.4431 0
M  V30 31 H -3.1715 3.1671 -1.344 0
M  V30 32 H -4.3937 1.9334 -1.341 0
M  V30 33 H -3.8702 -1.5564 -1.3368 0
M  V30 34 H -4.7492 -0.2147 -0.7271 0
M  V30 35 H -4.4785 2.0889 1.0643 0
M  V30 36 H -4.8627 3.4903 0.3182 0
M  V30 37 H -0.6416 -3.2276 -0.8051 0
M  V30 38 H 2.0881 -0.1537 0.4806 0
M  V30 39 H 3.42 -4.2109 0.1369 0
M  V30 40 H 2.7831 -5.975 -1.2827 0
M  V30 41 H 1.48 -7.1013 -0.8849 0
M  V30 42 H 2.3055 -6.2654 0.4358 0
M  V30 43 H 4.9365 -3.2891 1.6922 0
M  V30 44 H 6.0358 -1.969 1.2752 0
M  V30 45 H 5.4305 -3.0051 -0.0227 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 9 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 16 19
M  V30 19 1 16 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 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 7 10
M  V30 28 1 13 15
M  V30 29 1 22 24
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 10 30
M  V30 33 1 14 31
M  V30 34 1 14 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 24 39
M  V30 42 1 26 40
M  V30 43 1 26 41
M  V30 44 1 26 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
>  <Molecule Name>
448436

>  <DATABASE_ID>
DB02004

>  <SMILES>
COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl

$$$$
DB02474
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9394 1.4093 3.2908 0
M  V30 2 C 5.8452 0.9436 2.6168 0
M  V30 3 O 7.0353 1.5443 2.3747 0
M  V30 4 N 5.8202 -0.2607 1.9838 0
M  V30 5 C 7.1725 2.824 2.9928 0
M  V30 6 C 4.6892 -1.1549 2.0424 0
M  V30 7 C 3.6309 -0.7883 1.0047 0
M  V30 8 C 2.4321 -1.7342 1.0735 0
M  V30 9 C 1.3706 -1.3613 0.0383 0
M  V30 10 C 0.166 -2.2949 0.1172 0
M  V30 11 C -0.8501 -1.9542 -0.9489 0
M  V30 12 O -0.9919 -2.624 -1.9668 0
M  V30 13 N -1.603 -0.8455 -0.6831 0
M  V30 14 C -2.5811 -0.2965 -1.5921 0 CFG=2
M  V30 15 O -2.8655 0.9703 -1.0106 0
M  V30 16 C -3.8345 -1.2028 -1.7527 0 CFG=2
M  V30 17 C -3.8728 1.7057 -1.7256 0 CFG=1
M  V30 18 O -3.5713 -2.3323 -2.6026 0
M  V30 19 C -5.0013 -0.4155 -2.3786 0 CFG=2
M  V30 20 C -5.2001 0.9424 -1.7045 0 CFG=1
M  V30 21 C -3.989 3.0749 -1.0518 0
M  V30 22 O -6.2327 -1.1503 -2.2795 0
M  V30 23 O -5.6519 0.7024 -0.3601 0
M  V30 24 O -2.7585 3.7836 -1.1926 0
M  V30 25 H 6.6461 -0.5044 1.4557 0
M  V30 26 H 6.4148 3.5169 2.6136 0
M  V30 27 H 7.1066 2.7339 4.0817 0
M  V30 28 H 8.1599 3.2189 2.7381 0
M  V30 29 H 4.2631 -1.1208 3.0515 0
M  V30 30 H 5.0675 -2.1669 1.8647 0
M  V30 31 H 4.0743 -0.821 0.0017 0
M  V30 32 H 3.2951 0.2437 1.1649 0
M  V30 33 H 1.9932 -1.698 2.078 0
M  V30 34 H 2.7664 -2.7647 0.9031 0
M  V30 35 H 1.8034 -1.4038 -0.9689 0
M  V30 36 H 1.05 -0.3241 0.1964 0
M  V30 37 H 0.4746 -3.337 -0.0245 0
M  V30 38 H -0.3124 -2.2266 1.1012 0
M  V30 39 H -1.461 -0.3214 0.168 0
M  V30 40 H -2.0862 -0.1561 -2.5613 0
M  V30 41 H -4.1413 -1.6032 -0.7788 0
M  V30 42 H -3.5205 1.8479 -2.7555 0
M  V30 43 H -2.666 -2.6593 -2.41 0
M  V30 44 H -4.8115 -0.2758 -3.4497 0
M  V30 45 H -5.9927 1.498 -2.219 0
M  V30 46 H -4.7792 3.6764 -1.5107 0
M  V30 47 H -4.1889 2.9829 0.0205 0
M  V30 48 H -6.4335 -1.201 -1.3255 0
M  V30 49 H -6.0873 1.5128 -0.0408 0
M  V30 50 H -2.0649 3.1835 -0.858 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 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 5 26
M  V30 27 1 5 27
M  V30 28 1 5 28
M  V30 29 1 6 29
M  V30 30 1 6 30
M  V30 31 1 7 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 8 34
M  V30 35 1 9 35
M  V30 36 1 9 36
M  V30 37 1 10 37
M  V30 38 1 10 38
M  V30 39 1 13 39
M  V30 40 1 14 40
M  V30 41 1 16 41
M  V30 42 1 17 42
M  V30 43 1 18 43
M  V30 44 1 19 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 22 48
M  V30 49 1 23 49
M  V30 50 1 24 50
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
>  <Molecule Name>
447137

>  <DATABASE_ID>
DB02474

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

$$$$
DB01736
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5504 -1.0813 -1.545 0
M  V30 2 C -1.9589 -0.4224 -2.3925 0
M  V30 3 N -2.4879 -0.144 -3.636 0
M  V30 4 C -0.5825 0.1815 -2.1891 0
M  V30 5 C -3.7769 -0.6595 -4.049 0
M  V30 6 C -0.008 -0.1331 -0.8102 0
M  V30 7 C -4.9296 0.113 -3.4114 0
M  V30 8 C 1.3786 0.4855 -0.6302 0
M  V30 9 C -6.2678 -0.4259 -3.9035 0
M  V30 10 C 1.9535 0.17 0.7516 0
M  V30 11 N -7.5082 0.1552 -3.2451 0 CHG=1
M  V30 12 C 3.3407 0.7888 0.9316 0
M  V30 13 O -8.6127 -0.365 -3.8916 0 CHG=-1
M  V30 14 C -7.5871 -0.2295 -1.7943 0
M  V30 15 C -7.5543 1.6497 -3.3784 0
M  V30 16 C 3.9158 0.4735 2.3145 0
M  V30 17 C 5.3052 1.0904 2.4901 0
M  V30 18 C 5.8812 0.9037 3.8967 0
M  V30 19 C 6.1755 -0.5569 4.245 0
M  V30 20 C 6.8546 -0.6741 5.6104 0
M  V30 21 C 7.1467 -2.1235 5.9648 0
M  V30 22 H -1.9421 0.396 -4.2958 0
M  V30 23 H -0.6622 1.2668 -2.3244 0
M  V30 24 H 0.0806 -0.2082 -2.9704 0
M  V30 25 H -3.8296 -1.7202 -3.7782 0
M  V30 26 H -3.8189 -0.5826 -5.1406 0
M  V30 27 H 0.0517 -1.2202 -0.6748 0
M  V30 28 H -0.6848 0.2447 -0.0336 0
M  V30 29 H -4.8323 1.1761 -3.6608 0
M  V30 30 H -4.8622 0.0449 -2.3213 0
M  V30 31 H 1.3158 1.5726 -0.7624 0
M  V30 32 H 2.0544 0.1039 -1.4051 0
M  V30 33 H -6.3399 -1.5097 -3.7497 0
M  V30 34 H -6.3881 -0.2292 -4.9763 0
M  V30 35 H 2.016 -0.9169 0.8839 0
M  V30 36 H 1.2777 0.5518 1.5267 0
M  V30 37 H 3.2775 1.8758 0.7988 0
M  V30 38 H 4.0169 0.4069 0.1572 0
M  V30 39 H -7.518 -1.3188 -1.735 0
M  V30 40 H -8.5557 0.1126 -1.4183 0
M  V30 41 H -6.7716 0.2558 -1.2554 0
M  V30 42 H -7.4478 1.8909 -4.4392 0
M  V30 43 H -6.7461 2.08 -2.7836 0
M  V30 44 H -8.5274 1.9823 -3.0052 0
M  V30 45 H 3.9685 -0.6135 2.4402 0
M  V30 46 H 3.2415 0.8591 3.0888 0
M  V30 47 H 5.247 2.1669 2.2858 0
M  V30 48 H 5.9952 0.6661 1.7507 0
M  V30 49 H 5.1917 1.3294 4.6361 0
M  V30 50 H 6.8114 1.4818 3.9636 0
M  V30 51 H 6.8213 -0.9959 3.4751 0
M  V30 52 H 5.245 -1.1353 4.2579 0
M  V30 53 H 7.7937 -0.1085 5.6096 0
M  V30 54 H 6.2128 -0.2368 6.3841 0
M  V30 55 H 7.6324 -2.1838 6.9438 0
M  V30 56 H 6.2238 -2.7108 6.0067 0
M  V30 57 H 7.8125 -2.5813 5.2263 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 11 15
M  V30 15 1 12 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 3 22
M  V30 22 1 4 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 6 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 14 39
M  V30 39 1 14 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 15 43
M  V30 43 1 15 44
M  V30 44 1 16 45
M  V30 45 1 16 46
M  V30 46 1 17 47
M  V30 47 1 17 48
M  V30 48 1 18 49
M  V30 49 1 18 50
M  V30 50 1 19 51
M  V30 51 1 19 52
M  V30 52 1 20 53
M  V30 53 1 20 54
M  V30 54 1 21 55
M  V30 55 1 21 56
M  V30 56 1 21 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
94599

>  <DATABASE_ID>
DB01736

>  <SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

$$$$
DB01824
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 -0.4792 0.719 2.3182 0
M  V30 2 C 0.3953 0.0081 1.8351 0
M  V30 3 C 1.2626 0.4204 0.6399 0 CFG=2
M  V30 4 C 0.7192 -1.4017 2.2855 0 CFG=2
M  V30 5 N 2.0987 -0.7922 0.3947 0
M  V30 6 C 2.0918 1.6901 0.9746 0
M  V30 7 C 0.3197 0.6481 -0.5716 0
M  V30 8 C 0.611 -1.5831 3.8124 0 CFG=1
M  V30 9 C 2.113 -1.5253 1.6779 0
M  V30 10 C 2.8436 1.7182 2.2901 0
M  V30 11 C 1.0267 1.0442 -1.8813 0 CFG=2
M  V30 12 C -0.8113 -1.9666 4.1904 0
M  V30 13 C 1.3413 -2.8073 4.4532 0 CFG=2
M  V30 14 C 2.228 2.1989 3.4547 0
M  V30 15 C 4.1696 1.2718 2.3632 0
M  V30 16 O 1.3402 2.4419 -1.8233 0
M  V30 17 C 0.1322 0.7634 -3.1184 0 CFG=1
M  V30 18 C -0.9203 -3.3512 4.3869 0
M  V30 19 C -1.9213 -1.1496 4.3293 0
M  V30 20 O 2.6336 -3.1043 3.9531 0
M  V30 21 C 0.4086 -4.0125 4.2216 0
M  V30 22 C 2.9197 2.2213 4.667 0
M  V30 23 C 4.8593 1.2917 3.5766 0
M  V30 24 N -1.1053 1.5305 -3.0266 0
M  V30 25 C 0.8791 1.1029 -4.4281 0
M  V30 26 C -2.1343 -3.9455 4.6867 0
M  V30 27 C -3.1489 -1.7378 4.644 0
M  V30 28 C 3.6734 -2.4206 4.6181 0 CFG=2
M  V30 29 C 4.2352 1.7673 4.728 0
M  V30 30 C -2.3387 0.9893 -3.1945 0
M  V30 31 C 0.1563 0.6378 -5.6715 0
M  V30 32 C -3.2559 -3.1259 4.8163 0
M  V30 33 O 4.7611 -2.3396 3.7456 0
M  V30 34 N 4.1371 -3.1795 5.7386 0
M  V30 35 O -2.5822 -0.1975 -3.3462 0
M  V30 36 O -3.2625 1.9798 -3.17 0
M  V30 37 C 0.284 -0.685 -6.1156 0
M  V30 38 C -0.6763 1.515 -6.3805 0
M  V30 39 C -4.6132 1.5491 -3.4195 0 CFG=2
M  V30 40 C -0.4045 -1.1192 -7.2495 0
M  V30 41 C -1.3662 1.0777 -7.5117 0
M  V30 42 C -4.8481 1.2866 -4.9035 0
M  V30 43 C -5.5279 2.7253 -3.1664 0
M  V30 44 C -1.2292 -0.2384 -7.9467 0
M  V30 45 O -5.225 2.5426 -5.5055 0
M  V30 46 C -5.4033 3.5044 -4.4584 0
M  V30 47 H 0.0344 -2.0707 1.7469 0
M  V30 48 H 1.6301 -1.3969 -0.2821 0
M  V30 49 H 1.4274 2.5658 0.9616 0
M  V30 50 H 2.8223 1.8722 0.1754 0
M  V30 51 H -0.266 -0.2678 -0.7337 0
M  V30 52 H -0.4079 1.4273 -0.3047 0
M  V30 53 H 0.9143 -0.6705 4.3392 0
M  V30 54 H 2.8761 -1.0936 2.325 0
M  V30 55 H 2.3813 -2.5703 1.4929 0
M  V30 56 H 1.9659 0.4889 -1.9853 0
M  V30 57 H 1.3928 -2.6457 5.5424 0
M  V30 58 H 1.2017 2.5623 3.4239 0
M  V30 59 H 4.667 0.8857 1.4757 0
M  V30 60 H 2.0993 2.6018 -2.4114 0
M  V30 61 H -0.1162 -0.3055 -3.1234 0
M  V30 62 H -1.8538 -0.0746 4.1914 0
M  V30 63 H 0.5242 -4.436 3.2184 0
M  V30 64 H 0.5876 -4.7941 4.9663 0
M  V30 65 H 2.4313 2.6004 5.5609 0
M  V30 66 H 5.883 0.9288 3.6201 0
M  V30 67 H -1.0579 2.5281 -2.8659 0
M  V30 68 H 1.8747 0.6403 -4.418 0
M  V30 69 H 1.0526 2.1846 -4.5016 0
M  V30 70 H -2.2162 -5.0187 4.8261 0
M  V30 71 H -4.0323 -1.1123 4.7491 0
M  V30 72 H 3.3728 -1.4052 4.8979 0
M  V30 73 H 4.7763 1.7887 5.6699 0
M  V30 74 H -4.2219 -3.5643 5.0547 0
M  V30 75 H 5.1395 -3.2297 3.8329 0
M  V30 76 H 3.3771 -3.2693 6.4051 0
M  V30 77 H 4.8565 -2.6266 6.1986 0
M  V30 78 H 0.9138 -1.3896 -5.5783 0
M  V30 79 H -0.8061 2.5425 -6.0484 0
M  V30 80 H -4.8554 0.6932 -2.7802 0
M  V30 81 H -0.3041 -2.1481 -7.5846 0
M  V30 82 H -2.019 1.7625 -8.0472 0
M  V30 83 H -5.6882 0.5998 -5.0498 0
M  V30 84 H -3.9736 0.9002 -5.4325 0
M  V30 85 H -5.2538 3.3304 -2.2977 0
M  V30 86 H -6.5597 2.3748 -3.0468 0
M  V30 87 H -1.7712 -0.5794 -8.8246 0
M  V30 88 H -4.5242 4.158 -4.4482 0
M  V30 89 H -6.2866 4.1149 -4.6662 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 2 19 27
M  V30 27 1 20 28
M  V30 28 2 22 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 31 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 9
M  V30 47 1 18 21
M  V30 48 1 23 29
M  V30 49 1 27 32
M  V30 50 1 41 44
M  V30 51 1 45 46
M  V30 52 1 4 47
M  V30 53 1 5 48
M  V30 54 1 6 49
M  V30 55 1 6 50
M  V30 56 1 7 51
M  V30 57 1 7 52
M  V30 58 1 8 53
M  V30 59 1 9 54
M  V30 60 1 9 55
M  V30 61 1 11 56
M  V30 62 1 13 57
M  V30 63 1 14 58
M  V30 64 1 15 59
M  V30 65 1 16 60
M  V30 66 1 17 61
M  V30 67 1 19 62
M  V30 68 1 21 63
M  V30 69 1 21 64
M  V30 70 1 22 65
M  V30 71 1 23 66
M  V30 72 1 24 67
M  V30 73 1 25 68
M  V30 74 1 25 69
M  V30 75 1 26 70
M  V30 76 1 27 71
M  V30 77 1 28 72
M  V30 78 1 29 73
M  V30 79 1 32 74
M  V30 80 1 33 75
M  V30 81 1 34 76
M  V30 82 1 34 77
M  V30 83 1 37 78
M  V30 84 1 38 79
M  V30 85 1 39 80
M  V30 86 1 40 81
M  V30 87 1 41 82
M  V30 88 1 42 83
M  V30 89 1 42 84
M  V30 90 1 43 85
M  V30 91 1 43 86
M  V30 92 1 44 87
M  V30 93 1 46 88
M  V30 94 1 46 89
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 3 4 8 11 13 17 28 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49866494

>  <DATABASE_ID>
DB01824

>  <SMILES>
[H]N([H])[C@@]([H])(O)O[C@]1([H])CC2=CC=CC=C2[C@]1([H])[C@]1([H])CN([H])[C@@](CC2=CC=CC=C2)(CC([H])(O)C([H])(CC2=CC=CC=C2)N([H])C(=O)O[C@@]2([H])CCOC2)C1=O

$$$$
DB02481
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 -3.6635 -1.5576 -1.246 0
M  V30 2 C -3.3681 -0.8845 -0.2699 0
M  V30 3 N -2.1128 -0.439 0.0372 0
M  V30 4 C -0.9853 -0.7442 -0.8086 0
M  V30 5 C 0.2765 -0.1417 -0.254 0
M  V30 6 C 0.6573 1.1607 -0.6062 0
M  V30 7 C 1.0626 -0.8555 0.6615 0
M  V30 8 C 1.8119 1.7303 -0.0674 0
M  V30 9 C 2.2168 -0.284 1.1992 0
M  V30 10 C 2.5916 1.0075 0.8335 0
M  V30 11 H -4.1133 -0.5645 0.4771 0
M  V30 12 H -1.9662 0.1147 0.871 0
M  V30 13 H -0.8934 -1.8335 -0.8929 0
M  V30 14 H -1.1887 -0.3641 -1.8169 0
M  V30 15 H 0.0551 1.7382 -1.3047 0
M  V30 16 H 0.7789 -1.8628 0.9595 0
M  V30 17 H 2.1032 2.7385 -0.3505 0
M  V30 18 H 2.8238 -0.8466 1.9038 0
M  V30 19 H 3.4914 1.4513 1.2516 0
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 3 12
M  V30 13 1 4 13
M  V30 14 1 4 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 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
80654

>  <DATABASE_ID>
DB02481

>  <SMILES>
O=CNCC1=CC=CC=C1

$$$$
DB02126
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 0.1578 -0.4735 -4.7432 0
M  V30 2 C 0.5555 -1.0411 -3.7429 0
M  V30 3 O 1.2771 -2.173 -3.8224 0
M  V30 4 C 0.3235 -0.6031 -2.3455 0
M  V30 5 C 0.8174 -1.3158 -1.2492 0
M  V30 6 C -0.415 0.5627 -2.1277 0
M  V30 7 C 0.5735 -0.8642 0.0547 0
M  V30 8 C -0.656 1.0097 -0.8236 0
M  V30 9 C -0.166 0.304 0.2867 0
M  V30 10 C -0.459 0.8343 1.6317 0
M  V30 11 C -0.0733 0.2946 2.7991 0
M  V30 12 C -0.3992 0.8747 4.1104 0
M  V30 13 O -0.055 0.3943 5.1755 0
M  V30 14 O -1.1229 2.0022 4.0484 0
M  V30 15 H 1.3489 -2.3373 -4.7861 0
M  V30 16 H 1.3948 -2.2259 -1.3942 0
M  V30 17 H -0.8071 1.13 -2.9698 0
M  V30 18 H 0.9771 -1.4507 0.8751 0
M  V30 19 H -1.2351 1.9218 -0.689 0
M  V30 20 H -1.0458 1.752 1.6465 0
M  V30 21 H 0.5105 -0.6141 2.8659 0
M  V30 22 H -1.249 2.2499 4.9878 0
M  V30 END ATOM
M  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 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 8 9
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 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
697959

>  <DATABASE_ID>
DB02126

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

$$$$
DB01797
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 0.7802 -3.5148 -0.468 0
M  V30 2 C 0.2619 -2.4295 -0.4099 0
M  V30 3 N -0.4032 -1.7303 -1.3781 0
M  V30 4 C 0.217 -1.5209 0.7976 0
M  V30 5 C -0.7948 -0.4401 -0.8963 0 CFG=2
M  V30 6 O 0.7264 -1.8437 1.9681 0
M  V30 7 N -0.3865 -0.4251 0.5456 0 CHG=1
M  V30 8 O -2.1816 -0.3401 -1.1162 0
M  V30 9 C -0.0386 0.7018 -1.6633 0
M  V30 10 C -0.7501 0.6832 1.4419 0
M  V30 11 N 1.4213 0.6714 -1.6839 0
M  V30 12 C 0.4678 1.5438 1.65 0
M  V30 13 O 1.5949 1.2614 1.2775 0
M  V30 14 O 0.1972 2.6704 2.3232 0
M  V30 15 H -0.5174 -2.0994 -2.3151 0
M  V30 16 H 0.7868 -1.1731 2.6677 0
M  V30 17 H -2.3478 -0.5584 -2.0511 0
M  V30 18 H -0.3637 1.6773 -1.2806 0
M  V30 19 H -0.3766 0.6874 -2.7078 0
M  V30 20 H -1.5521 1.2625 0.9771 0
M  V30 21 H -1.0823 0.2633 2.3952 0
M  V30 22 H 1.814 -0.1839 -2.0786 0
M  V30 23 H 1.8735 0.8602 -0.785 0
M  V30 24 H 1.035 3.1802 2.4224 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 5 7
M  V30 15 1 3 15
M  V30 16 1 6 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 14 24
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
>  <Molecule Name>
49866822

>  <DATABASE_ID>
DB01797

>  <SMILES>
NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(O)=O

$$$$
DB02001
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 S 2.1767 -1.612 0.6446 0
M  V30 2 C 1.9824 -0.6347 2.1436 0
M  V30 3 C 1.1169 -0.8003 -0.5399 0
M  V30 4 C 1.5344 -1.1814 3.397 0
M  V30 5 C 2.3215 0.725 2.0483 0
M  V30 6 C -0.0836 -0.1805 -0.1932 0
M  V30 7 C 1.4807 -0.8306 -1.8857 0
M  V30 8 C 1.1649 -2.5089 3.7063 0
M  V30 9 C 1.4145 -0.3154 4.4952 0
M  V30 10 C 2.1998 1.5547 3.1512 0
M  V30 11 C -0.8852 0.4244 -1.1731 0
M  V30 12 C 0.6746 -0.2213 -2.8574 0
M  V30 13 N 0.7493 -2.904 4.9206 0
M  V30 14 N 1.2607 -3.5487 2.8052 0
M  V30 15 N 0.9922 -0.6983 5.7021 0
M  V30 16 C 1.7447 1.0251 4.3547 0
M  V30 17 C -0.5217 0.4318 -2.5268 0
M  V30 18 C 0.6768 -1.9784 5.8691 0
M  V30 19 N -1.3052 1.0217 -3.5117 0
M  V30 20 N 0.2504 -2.3678 7.1042 0
M  V30 21 C -0.6529 1.942 -4.4654 0
M  V30 22 C -2.7237 1.3299 -3.2563 0
M  V30 23 C -1.5155 2.1143 -5.7252 0
M  V30 24 C -3.4791 1.5276 -4.5794 0
M  V30 25 O -2.8535 2.523 -5.4031 0
M  V30 26 H 2.6837 1.1458 1.112 0
M  V30 27 H -0.4287 -0.1612 0.8372 0
M  V30 28 H 2.3937 -1.3306 -2.2012 0
M  V30 29 H 2.4576 2.6081 3.0798 0
M  V30 30 H -1.8001 0.9076 -0.8416 0
M  V30 31 H 0.9856 -0.2986 -3.8959 0
M  V30 32 H 0.9606 -4.4463 3.1583 0
M  V30 33 H 1.1894 -3.3564 1.816 0
M  V30 34 H 1.6492 1.682 5.218 0
M  V30 35 H 0.0345 -3.339 7.2416 0
M  V30 36 H 0.2155 -1.6766 7.8318 0
M  V30 37 H -0.5296 2.9151 -3.9735 0
M  V30 38 H 0.338 1.5974 -4.7765 0
M  V30 39 H -2.7876 2.2492 -2.6611 0
M  V30 40 H -3.2117 0.5176 -2.7051 0
M  V30 41 H -1.0799 2.885 -6.3692 0
M  V30 42 H -1.5561 1.1827 -6.3025 0
M  V30 43 H -4.502 1.8601 -4.3756 0
M  V30 44 H -3.5408 0.5873 -5.1404 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 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 10 16
M  V30 26 1 12 17
M  V30 27 1 15 18
M  V30 28 1 24 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 14 32
M  V30 36 1 14 33
M  V30 37 1 16 34
M  V30 38 1 20 35
M  V30 39 1 20 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 23 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 24 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3534

>  <DATABASE_ID>
DB02001

>  <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2

$$$$
DB02089
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 Cl 10.0152 1.4491 3.6257 0
M  V30 2 C 8.823 1.3688 2.3841 0
M  V30 3 C 8.0129 0.2333 2.286 0
M  V30 4 C 8.6838 2.4347 1.4979 0
M  V30 5 C 7.0416 0.1783 1.2681 0
M  V30 6 C 7.7249 2.3982 0.4804 0
M  V30 7 C 6.9207 1.2561 0.3938 0
M  V30 8 C 6.0711 -0.7876 0.8785 0
M  V30 9 N 5.9137 0.9446 -0.4872 0
M  V30 10 C 5.376 -0.2951 -0.2133 0
M  V30 11 C 4.2965 -0.8312 -1.012 0
M  V30 12 O 3.8105 -0.2066 -1.9508 0
M  V30 13 N 3.8482 -2.0738 -0.6409 0
M  V30 14 C 2.7302 -2.7216 -1.3031 0
M  V30 15 C 1.3904 -2.2858 -0.7069 0
M  V30 16 O 1.312 -2.7638 0.642 0
M  V30 17 C 0.0291 -2.551 1.2453 0
M  V30 18 C -0.2391 -1.0807 1.5752 0
M  V30 19 O -0.742 -0.4104 0.4136 0
M  V30 20 C -0.9182 0.9916 0.6547 0
M  V30 21 C -1.4823 1.6444 -0.6075 0
M  V30 22 N -2.8269 1.1822 -0.9001 0
M  V30 23 C -3.9328 1.7323 -0.3019 0
M  V30 24 O -3.8563 2.6629 0.4954 0
M  V30 25 C -5.1985 1.1335 -0.6619 0
M  V30 26 N -6.3803 1.5908 -0.1181 0
M  V30 27 C -5.5388 0.099 -1.5173 0
M  V30 28 C -7.4553 0.8804 -0.595 0
M  V30 29 C -6.9522 -0.0687 -1.4817 0
M  V30 30 C -8.8201 1.0068 -0.3114 0
M  V30 31 C -7.8498 -0.9426 -2.1246 0
M  V30 32 C -9.6961 0.1299 -0.9591 0
M  V30 33 C -9.2162 -0.8275 -1.8499 0
M  V30 34 Cl -10.3252 -1.8913 -2.6295 0
M  V30 35 H 8.1288 -0.5923 2.9808 0
M  V30 36 H 9.3244 3.3085 1.5918 0
M  V30 37 H 7.6145 3.2267 -0.2119 0
M  V30 38 H 5.9113 -1.7421 1.3614 0
M  V30 39 H 5.5936 1.5337 -1.2452 0
M  V30 40 H 4.218 -2.5171 0.1861 0
M  V30 41 H 2.8731 -3.7993 -1.1738 0
M  V30 42 H 2.7604 -2.4854 -2.3717 0
M  V30 43 H 1.3163 -1.1946 -0.7222 0
M  V30 44 H 0.5734 -2.7178 -1.295 0
M  V30 45 H 0.0442 -3.1202 2.1804 0
M  V30 46 H -0.753 -2.9736 0.6047 0
M  V30 47 H -1.0005 -1.0176 2.3602 0
M  V30 48 H 0.6821 -0.5927 1.9124 0
M  V30 49 H 0.0547 1.4372 0.8895 0
M  V30 50 H -1.595 1.136 1.5045 0
M  V30 51 H -1.4968 2.7332 -0.4929 0
M  V30 52 H -0.8681 1.3876 -1.4767 0
M  V30 53 H -2.9245 0.3698 -1.4897 0
M  V30 54 H -6.4283 2.3533 0.5456 0
M  V30 55 H -4.8553 -0.4878 -2.1157 0
M  V30 56 H -9.191 1.7543 0.3827 0
M  V30 57 H -7.4852 -1.6913 -2.8206 0
M  V30 58 H -10.7628 0.2027 -0.76 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 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 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 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 2 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 6 7
M  V30 35 1 9 10
M  V30 36 2 28 29
M  V30 37 1 32 33
M  V30 38 1 3 35
M  V30 39 1 4 36
M  V30 40 1 6 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 13 40
M  V30 44 1 14 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 18 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 22 53
M  V30 57 1 26 54
M  V30 58 1 27 55
M  V30 59 1 30 56
M  V30 60 1 31 57
M  V30 61 1 32 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445383

>  <DATABASE_ID>
DB02089

>  <SMILES>
ClC1=CC2=C(NC(=C2)C(=O)NCCOCCOCCNC(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C=C1

$$$$
DB02360
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 P 3.1054 0.8165 0.7348 0
M  V30 2 O 3.4147 1.7131 1.8893 0
M  V30 3 O 3.2003 1.6508 -0.6363 0
M  V30 4 O 4.2701 -0.2554 0.5011 0
M  V30 5 C 1.5059 0.0 0.7069 0 CFG=2
M  V30 6 C 1.0897 -0.8163 1.9359 0
M  V30 7 C 1.3318 -0.8267 -0.5553 0
M  V30 8 C -0.2534 -0.8214 2.4307 0
M  V30 9 C 2.0592 -1.62 2.5638 0
M  V30 10 O 1.9042 -1.9022 -0.7315 0
M  V30 11 C 0.3844 -0.3601 -1.6076 0
M  V30 12 C -0.5509 -1.6034 3.5786 0
M  V30 13 C -1.3299 -0.1022 1.8524 0
M  V30 14 C 1.7457 -2.3797 3.6846 0
M  V30 15 C 0.1659 0.9949 -1.8799 0
M  V30 16 C -0.3035 -1.3307 -2.3428 0
M  V30 17 C 0.4526 -2.3634 4.1924 0
M  V30 18 C -1.8533 -1.6297 4.1048 0
M  V30 19 C -2.6221 -0.1417 2.3853 0
M  V30 20 C -0.755 1.3888 -2.8667 0
M  V30 21 C -1.2205 -0.9525 -3.3254 0
M  V30 22 C -2.8832 -0.9029 3.514 0
M  V30 23 C -1.4596 0.4025 -3.5954 0
M  V30 24 C -0.9896 2.7449 -3.1468 0
M  V30 25 C -2.38 0.7994 -4.5782 0
M  V30 26 C -1.9084 3.123 -4.1272 0
M  V30 27 C -2.6033 2.1516 -4.8414 0
M  V30 28 H 3.9484 2.2777 -0.6378 0
M  V30 29 H 5.1633 0.085 0.6892 0
M  V30 30 H 0.8366 0.8628 0.676 0
M  V30 31 H 3.0735 -1.6817 2.1756 0
M  V30 32 H -1.1941 0.5056 0.9638 0
M  V30 33 H 2.5091 -2.992 4.1572 0
M  V30 34 H 0.7203 1.7639 -1.3496 0
M  V30 35 H -0.133 -2.3887 -2.1491 0
M  V30 36 H 0.23 -2.9669 5.0698 0
M  V30 37 H -2.0779 -2.2274 4.9861 0
M  V30 38 H -3.4216 0.4232 1.9126 0
M  V30 39 H -1.7459 -1.7277 -3.8794 0
M  V30 40 H -3.8853 -0.9373 3.9327 0
M  V30 41 H -0.4566 3.5217 -2.6026 0
M  V30 42 H -2.9305 0.0551 -5.1496 0
M  V30 43 H -2.0801 4.1764 -4.3337 0
M  V30 44 H -3.3181 2.445 -5.606 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 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 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 20 23
M  V30 23 2 20 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 14 17
M  V30 28 2 19 22
M  V30 29 1 21 23
M  V30 30 2 26 27
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 9 31
M  V30 35 1 13 32
M  V30 36 1 14 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 19 38
M  V30 42 1 21 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446833

>  <DATABASE_ID>
DB02360

>  <SMILES>
[H][C@](C(=O)C1=CC2=CC=CC=C2C=C1)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O

$$$$
DB01837
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 -2.7906 1.7046 1.007 0
M  V30 2 C -2.6518 0.8858 0.0392 0
M  V30 3 O -3.4538 0.1687 -0.5914 0 CHG=-1
M  V30 4 C -1.1711 0.851 -0.3912 0 CFG=1
M  V30 5 N -0.4037 1.9376 0.3576 0 CHG=1
M  V30 6 C -0.6352 -0.5153 0.0137 0
M  V30 7 O 0.7988 -0.5048 -0.1745 0
M  V30 8 C 1.3993 -1.7017 0.0886 0
M  V30 9 O 0.8314 -2.6975 0.5073 0
M  V30 10 C 2.8672 -1.6142 -0.1954 0
M  V30 11 H -1.026 1.0575 -1.455 0
M  V30 12 H -0.34 2.7958 -0.1903 0
M  V30 13 H -1.0799 2.1564 1.1313 0
M  V30 14 H 0.4882 1.6218 0.7371 0
M  V30 15 H -0.8532 -0.73 1.0677 0
M  V30 16 H -1.0785 -1.2986 -0.6129 0
M  V30 17 H 3.0267 -1.3478 -1.2432 0
M  V30 18 H 3.3285 -0.8753 0.4644 0
M  V30 19 H 3.3306 -2.5874 -0.0104 0
M  V30 END ATOM
M  V30 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 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 6 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 10 19
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
>  <Molecule Name>
6971051

>  <DATABASE_ID>
DB01837

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

$$$$
DB01844
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0213 0.2992 1.3471 0
M  V30 2 C 1.2932 -0.4231 0.6791 0
M  V30 3 N 0.1283 -0.0402 0.0484 0
M  V30 4 C -0.6609 -0.9802 -0.7203 0
M  V30 5 C -0.3427 1.328 0.1388 0
M  V30 6 H 1.5319 -1.4887 0.5274 0
M  V30 7 H -1.6623 -1.041 -0.2847 0
M  V30 8 H -0.207 -1.9748 -0.7152 0
M  V30 9 H -0.7306 -0.6233 -1.7517 0
M  V30 10 H 0.3269 1.9477 0.7406 0
M  V30 11 H -1.3363 1.3289 0.5963 0
M  V30 12 H -0.4052 1.7463 -0.8698 0
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 2 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 5 11
M  V30 11 1 5 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6228

>  <DATABASE_ID>
DB01844

>  <SMILES>
CN(C)C=O

$$$$
DB02499
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 3.6528 0.2279 -1.3685 0
M  V30 2 C 2.4941 0.6006 -1.4883 0
M  V30 3 O 2.2323 1.8784 -1.8284 0
M  V30 4 C 1.2405 -0.2659 -1.3314 0 CFG=1
M  V30 5 N 1.6415 -1.6708 -1.0388 0
M  V30 6 C 0.3452 0.3313 -0.2268 0
M  V30 7 N -0.8943 -0.4408 -0.1036 0
M  V30 8 C -1.7281 -0.1224 0.8204 0
M  V30 9 N -2.8793 -0.8413 0.9566 0
M  V30 10 N -1.6188 0.8753 1.7285 0
M  V30 11 O -3.6112 -0.7233 2.1329 0
M  V30 12 H 3.1197 2.2805 -1.9398 0
M  V30 13 H 0.7155 -0.2707 -2.2933 0
M  V30 14 H 1.9913 -1.7145 -0.0827 0
M  V30 15 H 2.4396 -1.904 -1.6317 0
M  V30 16 H 0.894 0.3343 0.7242 0
M  V30 17 H 0.1019 1.372 -0.475 0
M  V30 18 H -3.0544 -1.6195 0.3279 0
M  V30 19 H -0.8592 1.5356 1.711 0
M  V30 20 H -2.4527 1.1067 2.2532 0
M  V30 21 H -3.0512 -1.1978 2.7779 0
M  V30 END ATOM
M  V30 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 8 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 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 10 20
M  V30 20 1 11 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
>  <Molecule Name>
657087

>  <DATABASE_ID>
DB02499

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

$$$$
DB01737
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 S 0.9584 -2.8773 -3.0374 0
M  V30 2 O 0.2694 -4.125 -3.2732 0
M  V30 3 O 2.0213 -2.4103 -3.9013 0
M  V30 4 N -0.2009 -1.6703 -2.9876 0
M  V30 5 C 1.571 -2.9119 -1.3716 0
M  V30 6 C 0.2424 -0.2937 -2.7301 0
M  V30 7 C 2.9072 -2.6004 -1.1098 0
M  V30 8 C 0.707 -3.2733 -0.336 0
M  V30 9 C -0.7939 0.3911 -1.8462 0
M  V30 10 C 3.3772 -2.6406 0.204 0
M  V30 11 C 1.1845 -3.3111 0.9745 0
M  V30 12 O -1.6107 -0.2497 -1.1839 0
M  V30 13 N -0.7293 1.7646 -1.8475 0
M  V30 14 C 2.5179 -2.9861 1.2561 0
M  V30 15 C -1.6272 2.6017 -1.0417 0 CFG=2
M  V30 16 C 3.04 -3.0681 2.6601 0
M  V30 17 C -2.0861 3.7649 -1.9192 0
M  V30 18 C -0.9306 3.1843 0.2017 0
M  V30 19 O -1.4228 4.2296 -2.8404 0
M  V30 20 O -3.2953 4.2337 -1.5054 0
M  V30 21 C -0.3161 2.1673 1.1373 0
M  V30 22 C -3.7912 5.3295 -2.2764 0
M  V30 23 C -1.0393 1.0459 1.5641 0
M  V30 24 C 0.9945 2.3399 1.6062 0
M  V30 25 C -0.4399 0.0817 2.3801 0
M  V30 26 C 1.5808 1.3951 2.4524 0
M  V30 27 C -1.1924 -1.1479 2.7349 0
M  V30 28 C 0.8668 0.2611 2.836 0
M  V30 29 N -1.9413 -1.7667 1.8775 0
M  V30 30 N -1.1109 -1.6643 3.985 0
M  V30 31 H -1.0502 -1.9471 -2.4841 0
M  V30 32 H 0.3296 0.2379 -3.6823 0
M  V30 33 H 1.2022 -0.2499 -2.2086 0
M  V30 34 H 3.5878 -2.3383 -1.9165 0
M  V30 35 H -0.3306 -3.5332 -0.5333 0
M  V30 36 H 4.4215 -2.4093 0.4033 0
M  V30 37 H 0.502 -3.5949 1.7747 0
M  V30 38 H -0.0996 2.2456 -2.4832 0
M  V30 39 H -2.5074 2.0078 -0.7719 0
M  V30 40 H 2.2261 -3.003 3.3899 0
M  V30 41 H 3.5665 -4.0157 2.8088 0
M  V30 42 H 3.7273 -2.2405 2.8641 0
M  V30 43 H -1.6449 3.7862 0.7787 0
M  V30 44 H -0.1491 3.8827 -0.1283 0
M  V30 45 H -4.769 5.6107 -1.8756 0
M  V30 46 H -3.1208 6.1903 -2.1914 0
M  V30 47 H -3.9168 5.0364 -3.3233 0
M  V30 48 H -2.07 0.9018 1.247 0
M  V30 49 H 1.5769 3.21 1.3091 0
M  V30 50 H 2.6019 1.5361 2.7981 0
M  V30 51 H 1.3421 -0.4884 3.4608 0
M  V30 52 H -1.9007 -1.3078 0.9552 0
M  V30 53 H -0.6583 -1.1894 4.7513 0
M  V30 54 H -1.6739 -2.4825 4.179 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 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 11 14
M  V30 31 1 26 28
M  V30 32 1 4 31
M  V30 33 1 6 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 8 35
M  V30 37 1 10 36
M  V30 38 1 11 37
M  V30 39 1 13 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 16 41
M  V30 43 1 16 42
M  V30 44 1 18 43
M  V30 45 1 18 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 23 48
M  V30 50 1 24 49
M  V30 51 1 26 50
M  V30 52 1 28 51
M  V30 53 1 29 52
M  V30 54 1 30 53
M  V30 55 1 30 54
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
>  <Molecule Name>
131624

>  <DATABASE_ID>
DB01737

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

$$$$
DB02520
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 -0.482 1.2055 2.8146 0
M  V30 2 C -0.7268 1.1771 1.1493 0
M  V30 3 S -2.24 1.87 0.5592 0
M  V30 4 N 0.1584 0.6552 0.1873 0
M  V30 5 C 1.4611 0.0822 0.5775 0
M  V30 6 C -0.1451 0.6114 -1.2565 0
M  V30 7 C 1.3954 -1.4093 0.8682 0
M  V30 8 C -0.9817 -0.5954 -1.6576 0
M  V30 9 H -2.6995 2.2058 1.7727 0
M  V30 10 H 1.8481 0.6027 1.4588 0
M  V30 11 H 2.1879 0.2759 -0.2195 0
M  V30 12 H 0.7954 0.6067 -1.819 0
M  V30 13 H -0.6586 1.5304 -1.5544 0
M  V30 14 H 1.1727 -1.9807 -0.0363 0
M  V30 15 H 0.6273 -1.6442 1.6111 0
M  V30 16 H 2.3595 -1.7602 1.2501 0
M  V30 17 H -1.9149 -0.6544 -1.0903 0
M  V30 18 H -0.4382 -1.5294 -1.4952 0
M  V30 19 H -1.2336 -0.5395 -2.7215 0
M  V30 END ATOM
M  V30 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 3 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 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8987

>  <DATABASE_ID>
DB02520

>  <SMILES>
CCN(CC)C(S)=S

$$$$
DB02251
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 -1.6633 0.5542 -2.9321 0
M  V30 2 C -1.2378 0.6439 -1.7982 0
M  V30 3 O -0.2912 1.5208 -1.4312 0
M  V30 4 C -1.7327 -0.0793 -0.615 0
M  V30 5 C -0.8681 -0.6151 0.3462 0
M  V30 6 C -3.1173 -0.2055 -0.4527 0
M  V30 7 C 0.5929 -0.6101 0.1399 0
M  V30 8 C -1.3822 -1.2572 1.4787 0
M  V30 9 C -3.6299 -0.8423 0.6796 0
M  V30 10 O 1.0647 -1.3406 -0.7249 0
M  V30 11 C 1.4172 0.2955 1.0333 0
M  V30 12 C -2.7648 -1.3617 1.6451 0
M  V30 13 C 2.9045 0.2028 0.708 0
M  V30 14 C 3.2466 0.841 -0.6131 0
M  V30 15 O 2.5953 1.6622 -1.2365 0
M  V30 16 O 4.456 0.4459 -1.0595 0
M  V30 17 H 0.0847 1.8952 -2.2564 0
M  V30 18 H -3.7954 0.1975 -1.2025 0
M  V30 19 H -0.7182 -1.7017 2.2158 0
M  V30 20 H -4.7064 -0.9375 0.8067 0
M  V30 21 H 1.0597 1.3253 0.929 0
M  V30 22 H 1.2667 -0.0209 2.0714 0
M  V30 23 H -3.1707 -1.8663 2.5195 0
M  V30 24 H 3.48 0.7237 1.4811 0
M  V30 25 H 3.2218 -0.8459 0.6876 0
M  V30 26 H 4.5544 0.9008 -1.9213 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 9 12
M  V30 17 1 3 17
M  V30 18 1 6 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
955

>  <DATABASE_ID>
DB02251

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

$$$$
DB02242
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 1.5631 4.1464 1.4849 0
M  V30 2 C 1.9219 3.029 1.1546 0
M  V30 3 O 3.0389 2.4826 1.6699 0
M  V30 4 C 1.2239 2.1221 0.1824 0
M  V30 5 C 0.516 0.9853 0.9142 0
M  V30 6 C -0.3953 0.1425 0.0022 0
M  V30 7 C 0.3917 -0.5761 -1.1057 0
M  V30 8 C -1.1794 -0.8742 0.8501 0
M  V30 9 C -0.5064 -1.4742 -1.9545 0
M  V30 10 C -2.0758 -1.7637 -0.0068 0
M  V30 11 C -1.2827 -2.4697 -1.1002 0
M  V30 12 H 3.3814 3.1711 2.2778 0
M  V30 13 H 1.9643 1.7525 -0.5345 0
M  V30 14 H 0.5042 2.7261 -0.3818 0
M  V30 15 H 1.2615 0.339 1.3954 0
M  V30 16 H -0.0872 1.4096 1.7278 0
M  V30 17 H -1.1213 0.8158 -0.4738 0
M  V30 18 H 0.8742 0.1524 -1.7662 0
M  V30 19 H 1.1909 -1.1818 -0.6601 0
M  V30 20 H -0.4806 -1.5048 1.4147 0
M  V30 21 H -1.7975 -0.3476 1.5872 0
M  V30 22 H 0.1023 -2.0149 -2.6879 0
M  V30 23 H -1.2107 -0.8525 -2.521 0
M  V30 24 H -2.5712 -2.5074 0.6274 0
M  V30 25 H -2.8663 -1.1548 -0.4624 0
M  V30 26 H -0.5848 -3.1824 -0.644 0
M  V30 27 H -1.9628 -3.0492 -1.7344 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 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 9 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
69702

>  <DATABASE_ID>
DB02242

>  <SMILES>
OC(=O)CCC1CCCCC1

$$$$
DB01964
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4214 -1.1804 0.2528 0
M  V30 2 O 0.5937 -1.686 1.5942 0
M  V30 3 O 1.381 -1.4065 -0.8077 0
M  V30 4 N 0.0065 0.4773 0.2915 0
M  V30 5 C -1.0758 -1.8932 -0.3774 0
M  V30 6 C 1.0052 1.366 0.8042 0
M  V30 7 C -0.7365 0.9496 -0.9302 0
M  V30 8 S -1.2709 -3.5738 -0.3683 0
M  V30 9 C -2.1315 -1.2117 -0.9513 0
M  V30 10 C 0.6383 2.2171 1.8453 0
M  V30 11 C 2.2664 1.4939 0.2202 0
M  V30 12 C -2.1531 0.295 -1.0372 0 CFG=1
M  V30 13 C -2.7928 -3.4475 -1.1464 0
M  V30 14 C -3.1328 -2.1283 -1.3995 0
M  V30 15 C 1.5492 3.156 2.334 0
M  V30 16 C 3.1791 2.4344 0.7133 0
M  V30 17 O -2.985 0.8347 -0.0085 0
M  V30 18 S -3.6457 -4.974 -1.4741 0
M  V30 19 C 2.8253 3.2663 1.7766 0
M  V30 20 O -4.2254 -5.3563 -0.21 0
M  V30 21 O -4.4299 -4.6943 -2.654 0
M  V30 22 N -2.5114 -6.1325 -1.8945 0
M  V30 23 O 3.6173 4.2235 2.3471 0
M  V30 24 C 4.9528 4.3223 1.8689 0
M  V30 25 H -0.1415 0.7272 -1.8245 0
M  V30 26 H -0.8621 2.0382 -0.8721 0
M  V30 27 H -0.3526 2.1467 2.2863 0
M  V30 28 H 2.5596 0.8712 -0.6205 0
M  V30 29 H -2.5934 0.5943 -1.9956 0
M  V30 30 H -4.0638 -1.8531 -1.8845 0
M  V30 31 H 1.2617 3.8065 3.1566 0
M  V30 32 H 4.1535 2.494 0.2401 0
M  V30 33 H -3.8133 0.3255 0.0034 0
M  V30 34 H -2.0415 -5.9286 -2.7739 0
M  V30 35 H -1.9017 -6.3811 -1.1168 0
M  V30 36 H 5.4978 3.3844 2.0191 0
M  V30 37 H 5.4595 5.0985 2.4505 0
M  V30 38 H 4.9724 4.6278 0.8177 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 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 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 2 18 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 1 9 12
M  V30 25 2 13 14
M  V30 26 1 16 19
M  V30 27 1 7 25
M  V30 28 1 7 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 15 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 24 36
M  V30 39 1 24 37
M  V30 40 1 24 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444612

>  <DATABASE_ID>
DB01964

>  <SMILES>
[H][C@]1(O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

$$$$
DB02457
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 P -3.6891 -1.49 -3.6105 0 CFG=1
M  V30 2 O -4.8923 -2.3562 -3.8817 0
M  V30 3 O -4.164 -0.0088 -3.1353 0
M  V30 4 C -2.8529 -2.0587 -2.1044 0
M  V30 5 C -5.0584 0.6771 -3.9973 0
M  V30 6 C -1.6351 -1.2137 -1.7494 0
M  V30 7 C -5.1963 2.1251 -3.5413 0
M  V30 8 C -0.9266 -1.7433 -0.5038 0
M  V30 9 C -3.8735 2.8888 -3.6383 0
M  V30 10 C 0.2929 -0.8896 -0.153 0
M  V30 11 C -4.0369 4.3391 -3.2112 0
M  V30 12 C 1.0026 -1.419 1.0941 0
M  V30 13 C 2.2221 -0.565 1.4449 0
M  V30 14 C 2.9318 -1.0944 2.6921 0
M  V30 15 C 4.1513 -0.2404 3.043 0
M  V30 16 C 4.861 -0.7697 4.2902 0
M  V30 17 C 6.0795 0.0837 4.6407 0
M  V30 18 C 6.788 -0.4391 5.8801 0
M  V30 19 H -2.7845 -1.1924 -4.6513 0
M  V30 20 H -2.5475 -3.0972 -2.2716 0
M  V30 21 H -3.576 -2.0537 -1.2814 0
M  V30 22 H -4.685 0.6302 -5.026 0
M  V30 23 H -6.0342 0.1824 -3.9569 0
M  V30 24 H -0.9439 -1.2047 -2.6004 0
M  V30 25 H -1.9458 -0.1749 -1.5879 0
M  V30 26 H -5.9568 2.6231 -4.1536 0
M  V30 27 H -5.5414 2.1453 -2.5003 0
M  V30 28 H -0.6128 -2.7806 -0.6724 0
M  V30 29 H -1.6256 -1.7503 0.3412 0
M  V30 30 H -3.115 2.4146 -3.0051 0
M  V30 31 H -3.5016 2.8574 -4.6689 0
M  V30 32 H -0.021 0.1477 0.0155 0
M  V30 33 H 0.9917 -0.8825 -0.9983 0
M  V30 34 H -3.0813 4.8669 -3.289 0
M  V30 35 H -4.763 4.8559 -3.8467 0
M  V30 36 H -4.3786 4.4063 -2.1734 0
M  V30 37 H 1.3167 -2.4562 0.9255 0
M  V30 38 H 0.3037 -1.4261 1.9393 0
M  V30 39 H 1.9079 0.4722 1.6135 0
M  V30 40 H 2.9209 -0.5579 0.5997 0
M  V30 41 H 3.2459 -2.1316 2.5236 0
M  V30 42 H 2.2329 -1.1014 3.5374 0
M  V30 43 H 3.8371 0.7968 3.2116 0
M  V30 44 H 4.8501 -0.2332 2.1978 0
M  V30 45 H 5.175 -1.8069 4.1218 0
M  V30 46 H 4.1621 -0.7769 5.1355 0
M  V30 47 H 6.7833 0.091 3.8004 0
M  V30 48 H 5.7704 1.1211 4.8141 0
M  V30 49 H 7.6559 0.1857 6.1125 0
M  V30 50 H 6.1201 -0.429 6.7474 0
M  V30 51 H 7.1387 -1.4648 5.7281 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 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 16 17
M  V30 17 1 17 18
M  V30 18 1 1 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 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 44 1 16 45
M  V30 45 1 16 46
M  V30 46 1 17 47
M  V30 47 1 17 48
M  V30 48 1 18 49
M  V30 49 1 18 50
M  V30 50 1 18 51
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
>  <Molecule Name>
46936391

>  <DATABASE_ID>
DB02457

>  <SMILES>
[H][P@@](=O)(CCCCCCCCCCC)OCCCC

$$$$
DB02434
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9659 2.6579 0.4828 0
M  V30 2 C -1.2143 0.9625 0.4799 0
M  V30 3 C -2.4711 2.9433 -0.2758 0
M  V30 4 C -2.4279 0.6291 -0.0887 0
M  V30 5 C -0.1762 0.0438 1.0534 0
M  V30 6 C -3.1537 1.7743 -0.5264 0
M  V30 7 C 0.8031 -0.4347 -0.0189 0
M  V30 8 C 1.8436 -1.3799 0.5685 0
M  V30 9 C 2.8136 -1.8261 -0.4856 0
M  V30 10 O 3.95 -1.4133 -0.642 0
M  V30 11 O 2.3011 -2.7664 -1.301 0
M  V30 12 H -2.7827 3.9541 -0.5006 0
M  V30 13 H -2.7799 -0.3907 -0.1885 0
M  V30 14 H -0.6779 -0.8211 1.506 0
M  V30 15 H 0.3692 0.5429 1.8642 0
M  V30 16 H -4.1268 1.7424 -1.0008 0
M  V30 17 H 1.3066 0.4238 -0.4823 0
M  V30 18 H 0.2567 -0.9389 -0.8267 0
M  V30 19 H 2.4124 -0.8854 1.3645 0
M  V30 20 H 1.3772 -2.2649 1.0161 0
M  V30 21 H 3.0261 -2.9525 -1.9341 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 4 6
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
78386

>  <DATABASE_ID>
DB02434

>  <SMILES>
OC(=O)CCCC1=CC=CS1

$$$$
DB01831
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 P 0.566 1.2941 1.2132 0 CFG=2
M  V30 2 O 1.0534 2.3411 2.1627 0
M  V30 3 O 1.0102 -0.1994 1.5628 0
M  V30 4 O 1.0742 1.5323 -0.2945 0
M  V30 5 O -1.0266 1.2322 1.0676 0
M  V30 6 C 0.5469 -1.2545 0.8695 0
M  V30 7 C 0.5522 2.6517 -0.9981 0
M  V30 8 O -0.2621 -1.1689 -0.0482 0
M  V30 9 C 1.2029 -2.55 1.3451 0 CFG=1
M  V30 10 C -0.3186 2.1413 -2.1434 0 CFG=1
M  V30 11 N 0.235 -3.6677 1.2334 0
M  V30 12 C 2.473 -2.7625 0.5039 0
M  V30 13 O -1.4501 1.415 -1.6177 0
M  V30 14 C -0.8891 3.2653 -2.9994 0 CFG=1
M  V30 15 C 3.3209 -3.9018 0.9804 0
M  V30 16 C -2.5383 1.5792 -2.5571 0 CFG=2
M  V30 17 O 0.0029 3.7085 -4.0214 0
M  V30 18 C -2.1125 2.6027 -3.6155 0 CFG=2
M  V30 19 C 4.1871 -3.9053 2.1214 0
M  V30 20 C 3.4225 -5.1495 0.3959 0
M  V30 21 N -3.7351 1.9305 -1.8226 0
M  V30 22 O -1.7279 1.9274 -4.8274 0
M  V30 23 C 4.7785 -5.1667 2.1927 0
M  V30 24 C 4.5226 -2.9501 3.1035 0
M  V30 25 N 4.2984 -5.9001 1.1334 0
M  V30 26 C -3.9329 3.0247 -1.0256 0
M  V30 27 C -4.8957 1.1998 -1.816 0
M  V30 28 C 5.6861 -5.5233 3.1973 0
M  V30 29 C 5.4281 -3.2902 4.1154 0
M  V30 30 N -3.069 4.0163 -0.7497 0
M  V30 31 C -5.2326 2.8943 -0.5598 0
M  V30 32 N -5.8258 1.7568 -1.0701 0
M  V30 33 C 5.9995 -4.5592 4.1595 0
M  V30 34 C -3.6205 4.9085 0.1006 0
M  V30 35 C -5.6998 3.9 0.3033 0
M  V30 36 N -4.8643 4.9132 0.6253 0
M  V30 37 N -6.968 3.9031 0.8371 0
M  V30 38 H -1.2881 0.6983 0.2832 0
M  V30 39 H -0.0226 3.2932 -0.3209 0
M  V30 40 H 1.3975 3.2302 -1.3831 0
M  V30 41 H 1.4461 -2.4435 2.4087 0
M  V30 42 H 0.2636 1.4365 -2.751 0
M  V30 43 H -0.0862 -3.7291 0.2656 0
M  V30 44 H 0.7266 -4.5419 1.4256 0
M  V30 45 H 2.2014 -2.9219 -0.5487 0
M  V30 46 H 3.0816 -1.8481 0.5129 0
M  V30 47 H -1.1847 4.1263 -2.3936 0
M  V30 48 H -2.7115 0.5976 -3.0142 0
M  V30 49 H 0.6874 4.2616 -3.6022 0
M  V30 50 H -2.8918 3.3202 -3.8897 0
M  V30 51 H 2.9487 -5.5667 -0.4829 0
M  V30 52 H -1.0398 2.5011 -5.2288 0
M  V30 53 H 4.087 -1.9555 3.083 0
M  V30 54 H 4.563 -6.8546 0.9327 0
M  V30 55 H -5.0087 0.2746 -2.3682 0
M  V30 56 H 6.1346 -6.5107 3.2342 0
M  V30 57 H 5.6862 -2.5547 4.8737 0
M  V30 58 H 6.7009 -4.8046 4.9539 0
M  V30 59 H -2.983 5.7356 0.4009 0
M  V30 60 H -7.5913 3.1373 0.6255 0
M  V30 61 H -7.2172 4.6442 1.4716 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 7 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 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 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 30 34
M  V30 34 2 31 35
M  V30 35 2 34 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 38 1 23 25
M  V30 39 1 29 33
M  V30 40 1 31 32
M  V30 41 1 35 36
M  V30 42 1 5 38
M  V30 43 1 7 39
M  V30 44 1 7 40
M  V30 45 1 9 41
M  V30 46 1 10 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 14 47
M  V30 52 1 16 48
M  V30 53 1 17 49
M  V30 54 1 18 50
M  V30 55 1 20 51
M  V30 56 1 22 52
M  V30 57 1 24 53
M  V30 58 1 25 54
M  V30 59 1 27 55
M  V30 60 1 28 56
M  V30 61 1 29 57
M  V30 62 1 33 58
M  V30 63 1 34 59
M  V30 64 1 37 60
M  V30 65 1 37 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 9 10 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446202

>  <DATABASE_ID>
DB01831

>  <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

$$$$
DB02217
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 P 3.2713 -2.3709 -1.5529 0
M  V30 2 O 3.323 -2.6048 -3.0308 0
M  V30 3 O 3.0738 -3.7775 -0.7826 0
M  V30 4 O 4.7339 -1.9832 -0.9944 0
M  V30 5 C 2.0375 -1.1567 -0.8496 0 CFG=2
M  V30 6 O 2.1385 -1.2617 0.5863 0
M  V30 7 O 0.7428 -1.5054 -1.3685 0
M  V30 8 C 2.3774 0.2823 -1.2566 0
M  V30 9 C 0.9112 -1.3009 1.2828 0 CFG=2
M  V30 10 C 0.1138 -2.6003 -0.7171 0
M  V30 11 C 3.4335 0.9675 -0.629 0
M  V30 12 C 1.6729 0.9453 -2.276 0
M  V30 13 C -0.0668 -2.3461 0.7741 0 CFG=2
M  V30 14 C 0.1064 -0.0173 1.2801 0
M  V30 15 C 3.7663 2.2717 -1.0008 0
M  V30 16 C 2.0056 2.2503 -2.6461 0
M  V30 17 O -1.3935 -1.8562 1.066 0
M  V30 18 C -1.2704 -0.5461 1.6393 0 CFG=2
M  V30 19 C 3.0514 2.9128 -2.0087 0
M  V30 20 N -2.4007 0.2857 1.2431 0
M  V30 21 C -2.6265 0.5457 -0.1034 0
M  V30 22 C -3.2369 0.7914 2.2228 0
M  V30 23 O -1.9327 0.1422 -1.0323 0
M  V30 24 N -3.717 1.3297 -0.379 0
M  V30 25 C -4.2996 1.557 1.9465 0
M  V30 26 C -4.5813 1.8677 0.5272 0
M  V30 27 C -5.2273 2.119 2.9725 0
M  V30 28 O -5.531 2.567 0.1926 0
M  V30 29 H 3.5448 -4.5009 -1.2344 0
M  V30 30 H 5.445 -2.4101 -1.5046 0
M  V30 31 H 1.1534 -1.5364 2.3273 0
M  V30 32 H -0.8566 -2.7553 -1.2002 0
M  V30 33 H 0.6985 -3.5059 -0.89 0
M  V30 34 H 4.0088 0.4819 0.1581 0
M  V30 35 H 0.8468 0.452 -2.7874 0
M  V30 36 H 0.0424 -3.2957 1.3091 0
M  V30 37 H 0.4761 0.7153 2.0049 0
M  V30 38 H 0.1233 0.48 0.3095 0
M  V30 39 H 4.5856 2.7847 -0.5043 0
M  V30 40 H 1.4447 2.7467 -3.4337 0
M  V30 41 H -1.3054 -0.6988 2.7264 0
M  V30 42 H 3.3094 3.9274 -2.2996 0
M  V30 43 H -2.9992 0.5359 3.2519 0
M  V30 44 H -3.8896 1.5241 -1.3522 0
M  V30 45 H -5.2318 3.213 2.9284 0
M  V30 46 H -6.2479 1.7593 2.806 0
M  V30 47 H -4.9345 1.829 3.9871 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 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 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 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 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 10 13
M  V30 29 1 16 19
M  V30 30 1 17 18
M  V30 31 1 25 26
M  V30 32 1 3 29
M  V30 33 1 4 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 13 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 22 43
M  V30 47 1 24 44
M  V30 48 1 27 45
M  V30 49 1 27 46
M  V30 50 1 27 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 9 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288101

>  <DATABASE_ID>
DB02217

>  <SMILES>
[H][C@]1(C[C@]2([H])O[C@@](OC[C@]2([H])O1)(C1=CC=CC=C1)P(O)(O)=O)N1C=C(C)C(=O)NC1=O

$$$$
DB02220
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 0.2506 -0.6685 1.4211 0
M  V30 2 O 1.3627 -0.6247 2.3451 0
M  V30 3 O -1.1164 -0.9076 1.8246 0
M  V30 4 N 0.312 0.7294 0.4058 0
M  V30 5 C 0.6717 -1.9532 0.273 0
M  V30 6 C 0.0676 1.9571 1.1126 0
M  V30 7 C 1.4837 0.6992 -0.5433 0
M  V30 8 S 0.5738 -3.5718 0.7551 0
M  V30 9 C 1.1243 -1.783 -1.0219 0
M  V30 10 C -1.2568 2.3927 1.2295 0
M  V30 11 C 1.0933 2.6491 1.761 0
M  V30 12 C 1.2718 -0.4058 -1.6416 0 CFG=1
M  V30 13 C 1.1203 -4.1099 -0.7796 0
M  V30 14 C 1.3805 -3.0504 -1.6326 0
M  V30 15 C -1.5528 3.5505 1.95 0
M  V30 16 C 0.8018 3.8095 2.4757 0
M  V30 17 N 0.039 -0.2081 -2.4191 0
M  V30 18 S 1.2467 -5.8703 -0.9938 0
M  V30 19 O -2.7973 4.0893 2.1296 0
M  V30 20 C -0.5157 4.2607 2.5604 0
M  V30 21 C 0.172 0.8422 -3.4189 0
M  V30 22 O 1.2934 -6.0622 -2.4241 0
M  V30 23 O 2.3018 -6.2898 -0.1037 0
M  V30 24 N -0.1875 -6.5488 -0.4503 0
M  V30 25 C -3.9016 3.3202 1.6679 0
M  V30 26 H 2.4126 0.5131 0.0104 0
M  V30 27 H 1.5876 1.6773 -1.0277 0
M  V30 28 H -2.036 1.8108 0.7491 0
M  V30 29 H 2.1178 2.2899 1.7332 0
M  V30 30 H 2.1485 -0.4238 -2.3016 0
M  V30 31 H 1.7253 -3.1896 -2.6518 0
M  V30 32 H 1.5953 4.3555 2.9797 0
M  V30 33 H -0.7145 0.0434 -1.7748 0
M  V30 34 H -0.7414 5.1635 3.124 0
M  V30 35 H -0.7564 0.9114 -3.9945 0
M  V30 36 H 0.978 0.6178 -4.1247 0
M  V30 37 H 0.3537 1.8212 -2.9658 0
M  V30 38 H -0.3197 -6.4229 0.552 0
M  V30 39 H -0.9836 -6.2935 -1.0315 0
M  V30 40 H -3.8882 3.2309 0.5767 0
M  V30 41 H -4.8177 3.8498 1.9471 0
M  V30 42 H -3.9273 2.3351 2.1458 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 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 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 9 12
M  V30 26 2 13 14
M  V30 27 1 16 20
M  V30 28 1 7 26
M  V30 29 1 7 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 16 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 24 38
M  V30 41 1 24 39
M  V30 42 1 25 40
M  V30 43 1 25 41
M  V30 44 1 25 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
>  <Molecule Name>
3013848

>  <DATABASE_ID>
DB02220

>  <SMILES>
CN[C@H]1CN(C2=CC(OC)=CC=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

$$$$
DB02531
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 -1.8219 1.1383 0.5311 0
M  V30 2 C -0.9651 0.3391 0.8681 0
M  V30 3 O -1.1267 -0.4013 1.9829 0
M  V30 4 C 0.3401 0.0434 0.1653 0
M  V30 5 C 0.6707 1.1439 -0.8391 0
M  V30 6 C 0.2641 -1.3148 -0.5215 0
M  V30 7 H -1.9964 -0.1143 2.3326 0
M  V30 8 H 1.1319 0.0324 0.9242 0
M  V30 9 H 0.7131 2.1213 -0.346 0
M  V30 10 H -0.0857 1.2054 -1.6294 0
M  V30 11 H 1.6415 0.9611 -1.3113 0
M  V30 12 H 1.2047 -1.5484 -1.0309 0
M  V30 13 H 0.0677 -2.1119 0.2035 0
M  V30 14 H -0.5424 -1.3402 -1.2627 0
M  V30 END ATOM
M  V30 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 5 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 END CTAB
M  END
>  <Molecule Name>
6590

>  <DATABASE_ID>
DB02531

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

$$$$
DB02461
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 0.9897 -1.2372 -0.4122 0
M  V30 2 C 2.1559 -0.6404 0.8453 0
M  V30 3 C -0.1292 0.2015 -0.5731 0
M  V30 4 P 1.3464 -0.0559 2.3168 0
M  V30 5 C -1.0273 0.1106 -1.8199 0 CFG=2
M  V30 6 O 0.2502 -0.871 2.9137 0
M  V30 7 O 2.5161 0.2102 3.3831 0
M  V30 8 O 0.9333 1.4726 2.0405 0
M  V30 9 N -1.7031 1.4078 -2.0868 0
M  V30 10 C -2.1045 -0.9564 -1.6132 0
M  V30 11 O -3.0869 -0.8525 -0.8921 0
M  V30 12 O -1.8913 -2.0814 -2.3228 0
M  V30 13 H 2.7934 0.1353 0.4113 0
M  V30 14 H 2.8025 -1.4836 1.1059 0
M  V30 15 H -0.7431 0.2732 0.3305 0
M  V30 16 H 0.4992 1.0958 -0.6444 0
M  V30 17 H -0.4392 -0.1314 -2.7122 0
M  V30 18 H 2.1333 0.3815 4.2673 0
M  V30 19 H 1.6023 2.002 1.5687 0
M  V30 20 H -1.0384 2.1744 -2.0182 0
M  V30 21 H -2.4075 1.5601 -1.3593 0
M  V30 22 H -2.647 -2.6571 -2.0836 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 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 10 11
M  V30 11 1 10 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 5 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 12 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
>  <Molecule Name>
192579

>  <DATABASE_ID>
DB02461

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

$$$$
DB01880
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7835 0.0783 4.7873 0
M  V30 2 C 1.1738 -0.2542 3.6825 0
M  V30 3 O 2.3273 -0.9189 3.5171 0
M  V30 4 C 0.4527 0.0224 2.4314 0
M  V30 5 C 0.8972 -0.3514 1.2208 0
M  V30 6 C 0.2222 -0.1044 -0.0677 0
M  V30 7 C -1.0007 0.5701 -0.186 0
M  V30 8 C 0.8434 -0.5738 -1.2417 0
M  V30 9 C -1.5694 0.7608 -1.4408 0
M  V30 10 C 0.2651 -0.3783 -2.5022 0
M  V30 11 O -2.7622 1.421 -1.5354 0
M  V30 12 C -0.945 0.2921 -2.5916 0
M  V30 13 O -1.5636 0.5166 -3.7894 0
M  V30 14 H 2.6687 -1.017 4.4301 0
M  V30 15 H -0.4758 0.5591 2.5796 0
M  V30 16 H 1.8416 -0.8889 1.151 0
M  V30 17 H -1.5315 0.9568 0.6772 0
M  V30 18 H 1.7939 -1.1018 -1.1856 0
M  V30 19 H 0.7728 -0.7539 -3.3844 0
M  V30 20 H -2.96 1.4338 -2.4932 0
M  V30 21 H -1.0108 0.134 -4.4922 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 10 12
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
689043

>  <DATABASE_ID>
DB01880

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

$$$$
DB02131
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 -2.6807 3.9849 -2.1441 0
M  V30 2 C -2.1381 2.9227 -2.4123 0
M  V30 3 N -2.025 1.9013 -1.5163 0
M  V30 4 C -1.4458 0.605 -1.8242 0 CFG=1
M  V30 5 C -0.7425 0.0063 -0.5953 0
M  V30 6 C -2.5368 -0.3369 -2.3318 0
M  V30 7 C 0.4771 0.8288 -0.1619 0
M  V30 8 C 1.1552 0.2889 1.1022 0
M  V30 9 C 1.7886 -1.0913 0.909 0
M  V30 10 C 2.6518 -1.5293 2.0952 0
M  V30 11 C 1.8605 -1.7337 3.3779 0
M  V30 12 H -1.6942 2.7072 -3.3976 0
M  V30 13 H -2.4537 2.0703 -0.6133 0
M  V30 14 H -0.7142 0.7428 -2.6302 0
M  V30 15 H -1.449 -0.0653 0.2414 0
M  V30 16 H -0.4232 -1.014 -0.8365 0
M  V30 17 H -3.3104 -0.4935 -1.5715 0
M  V30 18 H -3.027 0.0761 -3.2202 0
M  V30 19 H -2.1184 -1.3123 -2.6007 0
M  V30 20 H 0.1702 1.8625 0.038 0
M  V30 21 H 1.2054 0.869 -0.9809 0
M  V30 22 H 0.4222 0.2578 1.9166 0
M  V30 23 H 1.9336 1.0015 1.4019 0
M  V30 24 H 2.4207 -1.075 0.0127 0
M  V30 25 H 1.0106 -1.8436 0.7367 0
M  V30 26 H 3.1451 -2.4736 1.8355 0
M  V30 27 H 3.4466 -0.7948 2.2701 0
M  V30 28 H 2.512 -2.1344 4.1612 0
M  V30 29 H 1.4419 -0.7921 3.7454 0
M  V30 30 H 1.0399 -2.4418 3.225 0
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 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 2 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 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 9 25
M  V30 25 1 10 26
M  V30 26 1 10 27
M  V30 27 1 11 28
M  V30 28 1 11 29
M  V30 29 1 11 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
>  <Molecule Name>
5478865

>  <DATABASE_ID>
DB02131

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

$$$$
DB02074
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 -0.9069 -2.1172 -0.9825 0
M  V30 2 C -0.719 -0.9629 -1.3136 0
M  V30 3 O -1.0348 -0.5067 -2.5359 0
M  V30 4 C -0.1428 0.1207 -0.5052 0
M  V30 5 C 0.2481 -0.1065 0.7578 0
M  V30 6 C 0.8418 0.9375 1.6444 0
M  V30 7 H -1.4048 -1.2937 -2.987 0
M  V30 8 H -0.0524 1.0929 -0.9739 0
M  V30 9 H 0.138 -1.101 1.1882 0
M  V30 10 H 0.9208 1.9083 1.1449 0
M  V30 11 H 1.8445 0.6329 1.9592 0
M  V30 12 H 0.2235 1.063 2.5385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 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 END CTAB
M  END
>  <Molecule Name>
637090

>  <DATABASE_ID>
DB02074

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

$$$$
DB02068
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 -2.8742 -1.7388 -0.7557 0
M  V30 2 C -2.5841 -0.7304 -1.3747 0
M  V30 3 O -3.3643 -0.2648 -2.3655 0
M  V30 4 C -1.3706 0.1354 -1.1625 0
M  V30 5 C -0.4952 -0.4085 -0.0326 0
M  V30 6 C 0.7431 0.457 0.199 0
M  V30 7 C 1.5942 -0.1085 1.3282 0
M  V30 8 N 2.7832 0.7549 1.5236 0 CHG=1
M  V30 9 H -4.1158 -0.8942 -2.4189 0
M  V30 10 H -1.7083 1.1482 -0.9172 0
M  V30 11 H -0.7989 0.1627 -2.0964 0
M  V30 12 H -0.1866 -1.4347 -0.269 0
M  V30 13 H -1.0826 -0.4636 0.8928 0
M  V30 14 H 0.4355 1.4818 0.4414 0
M  V30 15 H 1.3341 0.508 -0.7236 0
M  V30 16 H 1.0542 -0.1244 2.2796 0
M  V30 17 H 1.9651 -1.1116 1.0984 0
M  V30 18 H 3.3778 0.3956 2.2826 0
M  V30 19 H 3.3652 0.8002 0.6766 0
M  V30 20 H 2.5191 1.7172 1.7738 0
M  V30 END ATOM
M  V30 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 18 1 8 19
M  V30 19 1 8 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
449593

>  <DATABASE_ID>
DB02068

>  <SMILES>
[NH3+]CCCCC(O)=O

$$$$
DB02304
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 -1.9548 5.7951 -1.0943 0
M  V30 2 C -2.1876 4.5996 -0.988 0
M  V30 3 C -1.4214 3.6946 -0.1082 0
M  V30 4 C -3.2769 3.8821 -1.7209 0
M  V30 5 C -1.9901 2.4842 -0.2383 0
M  V30 6 C -0.2893 4.1969 0.7198 0
M  V30 7 C -3.138 2.4555 -1.2123 0
M  V30 8 C -1.5628 1.293 0.4641 0
M  V30 9 C 0.9713 4.3428 -0.0873 0
M  V30 10 C -2.0638 0.0592 0.2918 0
M  V30 11 C 2.0654 3.563 -0.0718 0
M  V30 12 C -1.5667 -1.1479 1.0332 0 CFG=1
M  V30 13 C 2.3075 2.3308 0.7526 0
M  V30 14 O -2.6881 -1.7559 1.661 0
M  V30 15 C -0.9102 -2.1516 0.079 0
M  V30 16 C 2.3637 1.083 -0.1358 0
M  V30 17 C -0.2999 -3.3382 0.8348 0
M  V30 18 C 2.5095 -0.2059 0.6717 0
M  V30 19 C 0.5142 -4.2748 -0.0627 0
M  V30 20 C 3.8677 -0.3561 1.3016 0
M  V30 21 C -0.3304 -4.9973 -1.1126 0
M  V30 22 O 4.8691 0.2993 1.075 0
M  V30 23 O 3.8958 -1.3683 2.1909 0
M  V30 24 C 0.5018 -5.9972 -1.9009 0
M  V30 25 H -3.1093 3.944 -2.7998 0
M  V30 26 H -4.2499 4.3087 -1.4612 0
M  V30 27 H -0.1325 3.5553 1.5915 0
M  V30 28 H -0.5463 5.1766 1.1424 0
M  V30 29 H -2.9363 1.7742 -2.0468 0
M  V30 30 H -4.0657 2.1339 -0.7251 0
M  V30 31 H -0.7549 1.4188 1.1819 0
M  V30 32 H 0.9759 5.2006 -0.7625 0
M  V30 33 H -2.8632 -0.1277 -0.4209 0
M  V30 34 H 2.8868 3.8403 -0.7336 0
M  V30 35 H -0.8571 -0.8633 1.8191 0
M  V30 36 H 1.5394 2.2024 1.5204 0
M  V30 37 H 3.2555 2.4606 1.287 0
M  V30 38 H -3.0984 -1.079 2.2263 0
M  V30 39 H -1.6616 -2.5267 -0.6266 0
M  V30 40 H -0.1277 -1.6519 -0.5048 0
M  V30 41 H 3.1888 1.1728 -0.8538 0
M  V30 42 H 1.4393 1.016 -0.7236 0
M  V30 43 H -1.0895 -3.9086 1.3386 0
M  V30 44 H 0.3658 -2.958 1.6197 0
M  V30 45 H 1.7467 -0.2412 1.4574 0
M  V30 46 H 2.3637 -1.0639 0.0061 0
M  V30 47 H 1.0049 -5.0191 0.5768 0
M  V30 48 H 1.3135 -3.708 -0.5558 0
M  V30 49 H -1.1597 -5.524 -0.6264 0
M  V30 50 H -0.7664 -4.2766 -1.8128 0
M  V30 51 H 4.8222 -1.378 2.5125 0
M  V30 52 H -0.1188 -6.5005 -2.6489 0
M  V30 53 H 1.3246 -5.4976 -2.4223 0
M  V30 54 H 0.9256 -6.7616 -1.2417 0
M  V30 END ATOM
M  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 6 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 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 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 5 7
M  V30 25 1 4 25
M  V30 26 1 4 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 7 29
M  V30 30 1 7 30
M  V30 31 1 8 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 13 36
M  V30 37 1 13 37
M  V30 38 1 14 38
M  V30 39 1 15 39
M  V30 40 1 15 40
M  V30 41 1 16 41
M  V30 42 1 16 42
M  V30 43 1 17 43
M  V30 44 1 17 44
M  V30 45 1 18 45
M  V30 46 1 18 46
M  V30 47 1 19 47
M  V30 48 1 19 48
M  V30 49 1 21 49
M  V30 50 1 21 50
M  V30 51 1 23 51
M  V30 52 1 24 52
M  V30 53 1 24 53
M  V30 54 1 24 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5280881

>  <DATABASE_ID>
DB02304

>  <SMILES>
CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1

$$$$
DB01875
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 O -2.0102 -1.9298 -1.6884 0
M  V30 2 C -1.3099 -1.1315 -1.0734 0
M  V30 3 N -0.2017 -1.5348 -0.3644 0
M  V30 4 N -1.6642 0.2008 -1.1167 0
M  V30 5 C 0.4857 -0.6641 0.2763 0
M  V30 6 C -1.0264 1.2385 -0.4915 0
M  V30 7 N 1.6007 -0.7421 1.0417 0
M  V30 8 C 0.1307 0.7603 0.2943 0
M  V30 9 O -1.3477 2.4102 -0.5594 0
M  V30 10 N 1.8326 0.5186 1.6029 0
M  V30 11 N 0.9591 1.4319 1.0359 0
M  V30 12 H -2.4795 0.4183 -1.6694 0
M  V30 13 H 2.0202 -1.6066 1.3636 0
M  V30 14 H 2.8046 0.8394 1.5137 0
M  V30 END ATOM
M  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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
15113

>  <DATABASE_ID>
DB01875

>  <SMILES>
O=C1NC2=C(NN=N2)C(=O)N1

$$$$
DB01942
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.16 0.5799 0.2174 0
M  V30 2 C -0.3309 -0.272 -0.0404 0
M  V30 3 O 0.9792 0.0104 -0.1007 0
M  V30 4 H -0.5242 -1.3343 -0.249 0
M  V30 5 H 1.0295 0.9687 0.0989 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
284

>  <DATABASE_ID>
DB01942

>  <SMILES>
OC=O

$$$$
DB02405
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -7.1533 -2.1967 -3.218 0
M  V30 2 C -5.6543 -1.1384 -2.5612 0
M  V30 3 C -4.5354 -1.1433 -3.5896 0
M  V30 4 C -3.3573 -0.2473 -3.198 0
M  V30 5 C -2.6172 -0.7307 -1.9489 0
M  V30 6 C -1.3877 0.1349 -1.6639 0
M  V30 7 C -0.6481 -0.3435 -0.4135 0
M  V30 8 C 0.5811 0.5211 -0.1292 0
M  V30 9 C 1.3204 0.0429 1.1214 0
M  V30 10 C 2.55 0.907 1.4055 0
M  V30 11 C 3.2887 0.4291 2.6561 0
M  V30 12 C 4.5169 1.2913 2.9403 0
M  V30 13 C 5.2494 0.8276 4.1701 0
M  V30 14 O 4.9627 -0.1047 4.9003 0
M  V30 15 O 6.3352 1.5855 4.4217 0
M  V30 16 H -5.3555 -1.5947 -1.6146 0
M  V30 17 H -6.0405 -0.1318 -2.3795 0
M  V30 18 H -4.923 -0.7934 -4.555 0
M  V30 19 H -4.1784 -2.1677 -3.7542 0
M  V30 20 H -3.7116 0.7793 -3.0448 0
M  V30 21 H -2.6559 -0.2168 -4.0409 0
M  V30 22 H -2.3077 -1.7738 -2.0855 0
M  V30 23 H -3.2854 -0.7003 -1.081 0
M  V30 24 H -1.6968 1.1789 -1.5312 0
M  V30 25 H -0.7095 0.1052 -2.5252 0
M  V30 26 H -0.3401 -1.3877 -0.546 0
M  V30 27 H -1.3257 -0.313 0.4484 0
M  V30 28 H 0.2731 1.5654 0.0029 0
M  V30 29 H 1.2589 0.4904 -0.9909 0
M  V30 30 H 1.6279 -1.0015 0.9894 0
M  V30 31 H 0.6426 0.0739 1.9832 0
M  V30 32 H 2.2425 1.9516 1.5374 0
M  V30 33 H 3.228 0.8757 0.544 0
M  V30 34 H 3.5936 -0.6169 2.5285 0
M  V30 35 H 2.6112 0.4562 3.5189 0
M  V30 36 H 5.2085 1.2438 2.092 0
M  V30 37 H 4.2125 2.3322 3.0958 0
M  V30 38 H 6.7179 1.1888 5.2323 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 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 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 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 11 35
M  V30 35 1 12 36
M  V30 36 1 12 37
M  V30 37 1 15 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
175468

>  <DATABASE_ID>
DB02405

>  <SMILES>
OC(=O)CCCCCCCCCCCBr

$$$$
DB02489
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 -2.668 2.3538 0.5488 0
M  V30 2 C -1.9224 1.4872 0.1057 0
M  V30 3 N -2.2049 0.7878 -1.0737 0
M  V30 4 C -0.6703 1.1083 0.7728 0
M  V30 5 C -1.3841 -0.1242 -1.5066 0
M  V30 6 N -0.091 1.5811 1.9314 0
M  V30 7 C 0.1179 0.1308 0.224 0
M  V30 8 N -0.2069 -0.5043 -0.9105 0
M  V30 9 N -1.6644 -0.7931 -2.6441 0
M  V30 10 C 1.025 0.8884 2.0606 0
M  V30 11 N 1.1937 -0.0115 1.0375 0
M  V30 12 C 2.3007 -0.9158 0.8807 0
M  V30 13 H 0.3522 -1.2271 -1.3383 0
M  V30 14 H -2.5237 -0.5485 -3.1222 0
M  V30 15 H -1.0842 -1.5104 -3.0451 0
M  V30 16 H 1.7375 0.9993 2.8684 0
M  V30 17 H 1.9158 -1.9388 0.8815 0
M  V30 18 H 3.0038 -0.7842 1.707 0
M  V30 19 H 2.7977 -0.695 -0.0671 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 7 8
M  V30 13 1 10 11
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 12 17
M  V30 19 1 12 18
M  V30 20 1 12 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
79639

>  <DATABASE_ID>
DB02489

>  <SMILES>
CN1C=NC2=C1N=C(N)NC2=O

$$$$
DB02448
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 O -4.3194 -2.0807 -4.7058 0
M  V30 2 C -4.4875 -3.0861 -4.0382 0
M  V30 3 O -5.4722 -3.9541 -4.344 0
M  V30 4 C -3.7003 -3.5344 -2.8368 0
M  V30 5 C -2.5911 -2.5433 -2.4858 0
M  V30 6 C -1.8013 -3.0074 -1.2607 0
M  V30 7 C -0.5988 -2.1155 -0.9337 0
M  V30 8 C -0.9938 -0.7121 -0.4657 0
M  V30 9 C 0.208 0.1821 -0.1389 0
M  V30 10 C 0.9732 -0.2596 1.1113 0
M  V30 11 C 2.1736 0.6357 1.4366 0
M  V30 12 C 1.7816 2.0517 1.8647 0
M  V30 13 C 3.0085 2.8598 2.2937 0
M  V30 14 C 2.6209 4.2761 2.7182 0
M  V30 15 C 3.8371 5.082 3.1456 0
M  V30 16 H -5.9024 -3.5561 -5.1296 0
M  V30 17 H -3.2664 -4.5152 -3.0596 0
M  V30 18 H -4.3911 -3.6322 -1.992 0
M  V30 19 H -3.0356 -1.5589 -2.3002 0
M  V30 20 H -1.9145 -2.4295 -3.3417 0
M  V30 21 H -1.431 -4.0243 -1.4406 0
M  V30 22 H -2.4656 -3.0633 -0.3898 0
M  V30 23 H 0.055 -2.0441 -1.811 0
M  V30 24 H -0.0219 -2.6157 -0.1483 0
M  V30 25 H -1.6499 -0.7821 0.4101 0
M  V30 26 H -1.5693 -0.214 -1.2539 0
M  V30 27 H -0.1698 1.2003 0.0064 0
M  V30 28 H 0.8871 0.2155 -0.9992 0
M  V30 29 H 1.351 -1.278 0.97 0
M  V30 30 H 0.2935 -0.29 1.9714 0
M  V30 31 H 2.8439 0.6818 0.5699 0
M  V30 32 H 2.74 0.1626 2.2485 0
M  V30 33 H 1.0675 2.0007 2.6955 0
M  V30 34 H 1.2836 2.5709 1.0386 0
M  V30 35 H 3.7248 2.9076 1.4645 0
M  V30 36 H 3.5108 2.3521 3.126 0
M  V30 37 H 2.1224 4.7905 1.8885 0
M  V30 38 H 1.9074 4.2338 3.5493 0
M  V30 39 H 3.537 6.0912 3.4449 0
M  V30 40 H 4.3406 4.6112 3.9959 0
M  V30 41 H 4.5568 5.1708 2.3257 0
M  V30 END ATOM
M  V30 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 1 13 14
M  V30 14 1 14 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 30 1 11 31
M  V30 31 1 11 32
M  V30 32 1 12 33
M  V30 33 1 12 34
M  V30 34 1 13 35
M  V30 35 1 13 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 38 1 15 39
M  V30 39 1 15 40
M  V30 40 1 15 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12530

>  <DATABASE_ID>
DB02448

>  <SMILES>
CCCCCCCCCCCCC(O)=O

$$$$
DB02158
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 -0.3207 0.7218 -4.7393 0
M  V30 2 C -1.5013 0.6999 -3.3431 0
M  V30 3 C -0.9575 2.1741 -5.6086 0
M  V30 4 C -1.1216 -0.3682 -2.3076 0 CFG=1
M  V30 5 N 0.1076 -0.0242 -1.5791 0
M  V30 6 C -2.1995 -0.5182 -1.2144 0 CFG=1
M  V30 7 C 0.0408 -0.8045 -0.3371 0 CFG=2
M  V30 8 O -2.9453 -1.7343 -1.3841 0
M  V30 9 C -1.4166 -0.598 0.1097 0 CFG=2
M  V30 10 C 1.0554 -0.324 0.6542 0
M  V30 11 O -1.9003 -1.6685 0.9385 0
M  V30 12 C 1.0528 -0.5868 2.044 0
M  V30 13 C 2.2059 0.4308 0.4408 0
M  V30 14 N 0.1765 -1.2483 2.8125 0
M  V30 15 C 2.1516 -0.0224 2.621 0
M  V30 16 N 2.8539 0.6175 1.6422 0
M  V30 17 C 0.4288 -1.2404 4.1638 0
M  V30 18 C 2.4953 -0.1225 4.0512 0 CFG=2
M  V30 19 N 1.42 -0.7459 4.8284 0
M  V30 20 N 2.7325 1.1956 4.5972 0
M  V30 21 H -2.4973 0.4874 -3.7461 0
M  V30 22 H -1.5255 1.6919 -2.878 0
M  V30 23 H -0.3634 2.3434 -6.5104 0
M  V30 24 H -0.8847 3.0605 -4.9731 0
M  V30 25 H -1.9983 2.0155 -5.9023 0
M  V30 26 H -0.9895 -1.3354 -2.8127 0
M  V30 27 H 0.9301 -0.2887 -2.1205 0
M  V30 28 H -2.9053 0.3191 -1.1831 0
M  V30 29 H 0.231 -1.8673 -0.5402 0
M  V30 30 H -3.4286 -1.6644 -2.2274 0
M  V30 31 H -1.5306 0.3432 0.662 0
M  V30 32 H -2.4735 -2.195 0.3373 0
M  V30 33 H 2.6126 0.861 -0.4644 0
M  V30 34 H -0.6881 -1.6466 2.4422 0
M  V30 35 H 3.6998 1.1532 1.7926 0
M  V30 36 H -0.3823 -1.7338 4.7254 0
M  V30 37 H 3.4022 -0.7269 4.1652 0
M  V30 38 H 1.8368 1.6766 4.529 0
M  V30 39 H 2.8505 1.0455 5.5976 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 7 9
M  V30 21 1 15 16
M  V30 22 1 18 19
M  V30 23 1 2 21
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 11 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
131704191

>  <DATABASE_ID>
DB02158

>  <SMILES>
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CNC2N

$$$$
DB01800
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 S 2.4793 -0.8259 1.2391 0
M  V30 2 O 2.9274 -0.5293 -0.1044 0
M  V30 3 O 2.5456 -2.1548 1.8088 0
M  V30 4 O 0.995 -0.1987 1.504 0
M  V30 5 O 3.3894 0.0619 2.2326 0
M  V30 6 C 0.1018 -0.0841 0.4707 0
M  V30 7 C -0.2333 -1.1451 -0.3745 0
M  V30 8 C -0.5217 1.1552 0.3191 0
M  V30 9 O 0.3404 -2.3639 -0.1701 0
M  V30 10 C -1.16 -0.9698 -1.4015 0
M  V30 11 C -1.4539 1.331 -0.7112 0
M  V30 12 C -1.7723 0.2739 -1.5762 0
M  V30 13 N -2.1075 2.6342 -0.8844 0 CHG=1
M  V30 14 O -2.9131 2.7542 -1.818 0
M  V30 15 O -1.8177 3.5347 -0.0845 0 CHG=-1
M  V30 16 H 3.4423 -0.425 3.0802 0
M  V30 17 H -0.2681 1.9685 0.9957 0
M  V30 18 H 0.0716 -2.9797 -0.8728 0
M  V30 19 H -1.4229 -1.7877 -2.067 0
M  V30 20 H -2.4954 0.4005 -2.3801 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 2 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 16 1 5 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
165879

>  <DATABASE_ID>
DB01800

>  <SMILES>
OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O

$$$$
DB02154
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 0.4834 -2.3381 1.612 0
M  V30 2 C 0.3646 -2.1914 0.4069 0
M  V30 3 O 0.8211 -3.1256 -0.4471 0
M  V30 4 C -0.2242 -0.994 -0.2986 0 CFG=2
M  V30 5 C 0.8618 0.1026 -0.3509 0 CFG=1
M  V30 6 C -1.5377 -0.565 0.3784 0
M  V30 7 C 0.5926 0.96 -1.5635 0
M  V30 8 C 0.9526 0.9764 0.9123 0
M  V30 9 C -2.6658 -1.5409 0.1218 0
M  V30 10 O -0.2387 1.8479 -1.6539 0
M  V30 11 O 1.3546 0.6216 -2.6195 0
M  V30 12 C 2.2303 1.786 0.9631 0
M  V30 13 C -3.3971 -1.4722 -1.0752 0
M  V30 14 C -2.9748 -2.5393 1.0736 0
M  V30 15 C 2.2482 3.1131 0.5045 0
M  V30 16 C 3.4198 1.1991 1.4531 0
M  V30 17 C -4.4035 -2.3937 -1.2746 0
M  V30 18 C -4.0017 -3.4599 0.8422 0
M  V30 19 C 3.4425 3.8008 0.5545 0
M  V30 20 C 4.6156 1.9229 1.4916 0
M  V30 21 O -5.2043 -2.4697 -2.3712 0
M  V30 22 C -4.6974 -3.3601 -0.3423 0
M  V30 23 O 3.6365 5.0854 0.152 0
M  V30 24 C 4.5933 3.2222 1.0346 0
M  V30 25 C -6.0405 -3.591 -2.0181 0
M  V30 26 O -5.7204 -4.1658 -0.7341 0
M  V30 27 C 5.0398 5.2508 0.4422 0
M  V30 28 O 5.6559 4.0698 0.9963 0
M  V30 29 H 1.1655 -3.8418 0.1266 0
M  V30 30 H -0.4571 -1.3113 -1.3257 0
M  V30 31 H 1.8399 -0.3751 -0.5076 0
M  V30 32 H -1.4085 -0.4482 1.462 0
M  V30 33 H -1.8553 0.4174 0.0076 0
M  V30 34 H 0.9181 0.3508 1.813 0
M  V30 35 H 0.0962 1.6586 0.9891 0
M  V30 36 H 1.0912 1.2482 -3.3261 0
M  V30 37 H -3.1876 -0.7193 -1.8281 0
M  V30 38 H -2.4107 -2.6017 2.0035 0
M  V30 39 H 1.3552 3.5956 0.1187 0
M  V30 40 H 3.4137 0.1705 1.8103 0
M  V30 41 H -4.2435 -4.2267 1.5694 0
M  V30 42 H 5.53 1.4791 1.8682 0
M  V30 43 H -5.9301 -4.3656 -2.7857 0
M  V30 44 H -7.085 -3.2583 -2.0026 0
M  V30 45 H 5.1555 6.0745 1.1564 0
M  V30 46 H 5.5604 5.515 -0.4854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 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 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 18 22
M  V30 29 1 20 24
M  V30 30 1 25 26
M  V30 31 1 27 28
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 8 35
M  V30 39 1 11 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 25 43
M  V30 47 1 25 44
M  V30 48 1 27 45
M  V30 49 1 27 46
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
>  <Molecule Name>
5496628

>  <DATABASE_ID>
DB02154

>  <SMILES>
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O

$$$$
DB02406
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 -1.3712 1.4475 -2.21 0
M  V30 2 C -1.6412 0.4514 -1.562 0
M  V30 3 O -2.7331 -0.2818 -1.857 0
M  V30 4 C -0.8751 -0.1278 -0.4028 0
M  V30 5 C 0.3091 0.7557 -0.0133 0
M  V30 6 C 1.0396 0.2716 1.2403 0
M  V30 7 C 1.72 -1.0767 1.0627 0
M  V30 8 H -3.135 0.1885 -2.6174 0
M  V30 9 H -0.5284 -1.1236 -0.6968 0
M  V30 10 H -1.5609 -0.2216 0.4464 0
M  V30 11 H -0.0467 1.778 0.1685 0
M  V30 12 H 1.0149 0.8209 -0.8509 0
M  V30 13 H 1.8015 1.0139 1.507 0
M  V30 14 H 0.3403 0.2191 2.0829 0
M  V30 15 H 2.3011 -1.3246 1.9568 0
M  V30 16 H 0.9902 -1.8772 0.9101 0
M  V30 17 H 2.4034 -1.0625 0.2078 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7991

>  <DATABASE_ID>
DB02406

>  <SMILES>
CCCCC(O)=O

$$$$
DB01866
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 S 1.1459 0.0818 -2.0469 0
M  V30 2 O 0.1524 -0.3636 -3.0014 0
M  V30 3 O 1.4502 1.4849 -1.8635 0
M  V30 4 O 2.542 -0.6287 -2.4618 0
M  V30 5 C 0.8686 -0.7292 -0.4692 0 CFG=2
M  V30 6 C -0.4254 -0.1992 0.1231 0
M  V30 7 C 2.0816 -0.5532 0.3979 0
M  V30 8 C -0.5101 1.0793 0.7006 0
M  V30 9 C -1.5821 -0.9959 0.0857 0
M  V30 10 O 3.175 -0.1152 0.0697 0
M  V30 11 O 1.9131 -1.0252 1.6547 0
M  V30 12 C -1.7158 1.5416 1.2312 0
M  V30 13 C -2.7855 -0.5298 0.6179 0
M  V30 14 C -2.8517 0.7372 1.1914 0
M  V30 15 H 3.2828 -0.1202 -2.0519 0
M  V30 16 H 0.7802 -1.7991 -0.6937 0
M  V30 17 H 0.3553 1.7397 0.7364 0
M  V30 18 H -1.5624 -1.9864 -0.3654 0
M  V30 19 H 2.765 -0.8683 2.1154 0
M  V30 20 H -1.7703 2.5349 1.6702 0
M  V30 21 H -3.6746 -1.1544 0.5793 0
M  V30 22 H -3.7906 1.1009 1.6009 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 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 8 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 21 1 13 21
M  V30 22 1 14 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
>  <Molecule Name>
447536

>  <DATABASE_ID>
DB01866

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

$$$$
DB01865
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 -2.1295 0.4729 -2.9192 0
M  V30 2 C -1.8996 -0.0386 -1.8239 0
M  V30 3 N -2.5009 0.383 -0.6474 0
M  V30 4 C -0.9317 -1.1644 -1.7417 0
M  V30 5 C -2.1516 -0.0626 0.7008 0
M  V30 6 C -3.4532 1.4814 -0.7341 0
M  V30 7 C 0.0945 -1.2045 -2.6061 0
M  V30 8 C -1.1817 0.8958 1.3157 0
M  V30 9 C 1.0898 -2.2794 -2.6454 0
M  V30 10 N -1.4644 1.6916 2.4112 0
M  V30 11 C 0.1268 1.161 0.9551 0
M  V30 12 C 1.5976 -2.9008 -1.5084 0
M  V30 13 C 1.6158 -2.6912 -3.8682 0
M  V30 14 C -0.3588 2.4497 2.7545 0
M  V30 15 C -2.7372 1.7234 3.1021 0
M  V30 16 C 0.652 2.1311 1.8451 0
M  V30 17 N 2.5348 -3.8811 -1.5189 0
M  V30 18 C 2.5819 -3.6974 -3.9038 0
M  V30 19 C -0.151 3.3884 3.7807 0
M  V30 20 C 1.9049 2.7658 1.956 0
M  V30 21 C 3.0201 -4.2569 -2.7126 0
M  V30 22 C 1.101 4.0055 3.8724 0
M  V30 23 C 2.1169 3.7007 2.9732 0
M  V30 24 N 3.943 -5.2801 -2.7079 0
M  V30 25 H -1.1138 -1.9559 -1.0308 0
M  V30 26 H -3.0779 -0.1574 1.2761 0
M  V30 27 H -1.7007 -1.0566 0.6944 0
M  V30 28 H -4.3276 1.2481 -0.1192 0
M  V30 29 H -2.9791 2.3957 -0.3655 0
M  V30 30 H -3.7911 1.6547 -1.7593 0
M  V30 31 H 0.2113 -0.4175 -3.3501 0
M  V30 32 H 0.6574 0.7057 0.1294 0
M  V30 33 H 1.2664 -2.6195 -0.5127 0
M  V30 34 H 1.272 -2.2492 -4.8 0
M  V30 35 H -3.5185 1.9667 2.3778 0
M  V30 36 H -2.733 2.4801 3.8875 0
M  V30 37 H -2.9102 0.7392 3.5451 0
M  V30 38 H 2.977 -4.04 -4.8535 0
M  V30 39 H -0.9293 3.6415 4.4925 0
M  V30 40 H 2.7016 2.5311 1.2563 0
M  V30 41 H 1.2811 4.7351 4.6586 0
M  V30 42 H 3.0831 4.1911 3.0594 0
M  V30 43 H 4.1573 -5.6054 -1.7735 0
M  V30 44 H 4.6982 -5.2475 -3.3746 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 14 16
M  V30 25 1 18 21
M  V30 26 1 22 23
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 15 35
M  V30 38 1 15 36
M  V30 39 1 15 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 22 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
>  <Molecule Name>
5287720

>  <DATABASE_ID>
DB01865

>  <SMILES>
CN(CC1=CC2=C(C=CC=C2)N1C)C(=O)\C=C\C1=CN=C(N)C=C1

$$$$
DB01971
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 1.4785 -2.5691 1.6342 0
M  V30 2 C 1.9103 -1.4516 1.4271 0
M  V30 3 O 3.1183 -1.056 1.8564 0
M  V30 4 C 1.2459 -0.3589 0.707 0
M  V30 5 C 0.022 -0.5586 0.1979 0
M  V30 6 C -0.6551 0.465 -0.5026 0
M  V30 7 N -1.9091 0.2132 -1.0069 0
M  V30 8 C -0.4033 1.7732 -0.8659 0
M  V30 9 C -2.3461 1.3458 -1.6334 0
M  V30 10 N -1.4564 2.3073 -1.5648 0
M  V30 11 H 3.4769 -1.8424 2.3178 0
M  V30 12 H 1.7873 0.5742 0.6203 0
M  V30 13 H -0.4608 -1.5266 0.3256 0
M  V30 14 H -2.4256 -0.6516 -0.9334 0
M  V30 15 H 0.4804 2.3641 -0.6631 0
M  V30 16 H -3.3121 1.4078 -2.1163 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 10
M  V30 11 1 3 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 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
736715

>  <DATABASE_ID>
DB01971

>  <SMILES>
OC(=O)\C=C\C1=CNC=N1

$$$$
DB02316
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 -3.8025 2.4259 3.1545 0
M  V30 2 C -5.0433 2.6615 1.971 0
M  V30 3 C -5.0525 1.9681 0.7461 0
M  V30 4 C -6.047 3.5855 2.2879 0
M  V30 5 C -6.0892 2.2615 -0.1596 0
M  V30 6 C -3.9573 0.9906 0.3922 0
M  V30 7 C -7.0731 3.8459 1.3853 0
M  V30 8 Cl -6.1932 1.5116 -1.716 0
M  V30 9 C -7.0912 3.1861 0.1608 0
M  V30 10 O -2.9177 1.7195 -0.2549 0
M  V30 11 C -1.815 1.0182 -0.6608 0
M  V30 12 C -0.8373 1.7986 -1.2891 0
M  V30 13 C -1.6077 -0.3487 -0.5006 0
M  V30 14 C 0.351 1.2045 -1.7567 0
M  V30 15 C -0.4324 -0.9618 -0.9578 0
M  V30 16 C 0.5396 -0.1651 -1.5855 0
M  V30 17 C 1.4984 1.7042 -2.4182 0
M  V30 18 N 1.7799 -0.4759 -2.122 0
M  V30 19 C 2.3784 0.6578 -2.6523 0
M  V30 20 C 2.35 -1.8174 -2.1453 0
M  V30 21 C 3.6614 0.7087 -3.3075 0
M  V30 22 C 3.3992 -2.0683 -1.0581 0
M  V30 23 O 4.44 -0.2068 -3.5244 0
M  V30 24 O 3.9676 1.963 -3.7012 0
M  V30 25 C 2.8146 -2.0734 0.3572 0
M  V30 26 C 3.8804 -2.4241 1.3964 0
M  V30 27 C 3.3047 -2.4096 2.8072 0
M  V30 28 C 4.3615 -2.7608 3.8133 0
M  V30 29 O 5.0424 -1.976 4.451 0
M  V30 30 O 4.5308 -4.0895 3.9485 0
M  V30 31 H -6.0278 4.1116 3.2401 0
M  V30 32 H -3.5809 0.4923 1.2931 0
M  V30 33 H -4.3433 0.2 -0.2614 0
M  V30 34 H -7.8492 4.5664 1.631 0
M  V30 35 H -7.8876 3.4002 -0.5487 0
M  V30 36 H -0.9976 2.8658 -1.416 0
M  V30 37 H -2.3436 -0.9842 -0.0186 0
M  V30 38 H -0.2925 -2.0287 -0.8182 0
M  V30 39 H 1.6692 2.7345 -2.7057 0
M  V30 40 H 1.5345 -2.5436 -2.0639 0
M  V30 41 H 2.7811 -1.972 -3.14 0
M  V30 42 H 4.1959 -1.3179 -1.1144 0
M  V30 43 H 3.8657 -3.0416 -1.254 0
M  V30 44 H 4.8444 1.8587 -4.1216 0
M  V30 45 H 1.9955 -2.8002 0.4152 0
M  V30 46 H 2.3962 -1.0881 0.5924 0
M  V30 47 H 4.7121 -1.7113 1.3316 0
M  V30 48 H 4.2996 -3.4139 1.1768 0
M  V30 49 H 2.9109 -1.4185 3.0606 0
M  V30 50 H 2.4705 -3.1135 2.9077 0
M  V30 51 H 5.2462 -4.1695 4.6139 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 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 14 17
M  V30 17 1 16 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 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 31 1 15 16
M  V30 32 1 18 19
M  V30 33 1 4 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 12 36
M  V30 39 1 13 37
M  V30 40 1 15 38
M  V30 41 1 17 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 24 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 49 1 26 47
M  V30 50 1 26 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 53 1 30 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11113761

>  <DATABASE_ID>
DB02316

>  <SMILES>
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O

$$$$
DB02113
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 1.743 0.7919 0.4751 0
M  V30 2 C 0.6743 0.0061 0.7599 0
M  V30 3 C 1.8118 1.383 -0.7386 0
M  V30 4 C -0.2751 -0.1253 -0.2404 0
M  V30 5 C 0.6001 -0.6457 2.1014 0
M  V30 6 N 0.9365 1.3013 -1.7481 0
M  V30 7 N -1.4596 -0.7991 -0.3611 0
M  V30 8 C -0.1176 0.5204 -1.4547 0
M  V30 9 C -1.9574 -0.5409 -1.6092 0
M  V30 10 N -1.1668 0.2546 -2.2937 0
M  V30 11 H 2.6869 2.0011 -0.9154 0
M  V30 12 H 0.5701 -1.7338 1.99 0
M  V30 13 H -0.3003 -0.3183 2.6299 0
M  V30 14 H 1.4708 -0.3859 2.7114 0
M  V30 15 H -1.8935 -1.3826 0.3399 0
M  V30 16 H -2.8928 -0.9574 -1.9599 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 1 4 7
M  V30 7 2 4 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 6 8
M  V30 11 2 9 10
M  V30 12 1 3 11
M  V30 13 1 5 12
M  V30 14 1 5 13
M  V30 15 1 5 14
M  V30 16 1 7 15
M  V30 17 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287547

>  <DATABASE_ID>
DB02113

>  <SMILES>
CC1=C2NC=NC2=NC=N1

$$$$
DB02543
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 O 0.7776 2.1006 -1.6335 0
M  V30 2 C 0.7484 0.9215 -1.3203 0
M  V30 3 O 1.3857 -0.0063 -2.0674 0
M  V30 4 C 0.094 0.3158 -0.1974 0
M  V30 5 N 0.1127 -1.0331 0.0825 0
M  V30 6 C -0.6586 0.9164 0.7978 0
M  V30 7 C -0.6043 -1.2901 1.2201 0
M  V30 8 C -1.0968 -0.0936 1.6879 0
M  V30 9 H 1.7786 0.5364 -2.7825 0
M  V30 10 H 0.5949 -1.7176 -0.4867 0
M  V30 11 H -0.8664 1.9775 0.8682 0
M  V30 12 H -0.7022 -2.2991 1.5978 0
M  V30 13 H -1.7054 0.0391 2.5733 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 8
M  V30 9 1 3 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
>  <Molecule Name>
12473

>  <DATABASE_ID>
DB02543

>  <SMILES>
OC(=O)C1=CC=CN1

$$$$
DB02450
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7998 -1.9204 1.6802 0
M  V30 2 C 0.7135 -1.7736 0.4723 0
M  V30 3 O 1.1939 -2.7081 -0.3685 0
M  V30 4 C 0.1423 -0.5778 -0.2505 0 CFG=2
M  V30 5 C 1.2399 0.5069 -0.3093 0 CFG=1
M  V30 6 C -1.1706 -0.1252 0.4121 0
M  V30 7 C 0.9814 1.358 -1.5289 0
M  V30 8 C 1.339 1.3863 0.9494 0
M  V30 9 C -2.3097 -1.0883 0.1557 0
M  V30 10 O 0.1891 2.2814 -1.617 0
M  V30 11 O 1.6987 0.965 -2.5979 0
M  V30 12 C 2.6183 2.1915 0.9915 0
M  V30 13 C -3.0315 -1.0205 -1.0471 0
M  V30 14 C -2.6389 -2.0742 1.1139 0
M  V30 15 C 3.8046 1.6115 1.4614 0
M  V30 16 C 2.6407 3.5182 0.5412 0
M  V30 17 C -4.0488 -1.9302 -1.2457 0
M  V30 18 C -3.6764 -2.9831 0.8831 0
M  V30 19 C 4.9903 2.3472 1.4831 0
M  V30 20 C 3.8278 4.2518 0.5636 0
M  V30 21 O -4.8427 -2.0051 -2.3474 0
M  V30 22 C -4.3622 -2.8844 -0.3072 0
M  V30 23 C 5.0017 3.6666 1.0343 0
M  V30 24 C -5.6962 -3.1123 -1.9907 0
M  V30 25 O -5.3931 -3.6798 -0.6993 0
M  V30 26 H 1.5254 -3.4219 0.2158 0
M  V30 27 H -0.0883 -0.9055 -1.2748 0
M  V30 28 H 2.2137 0.0189 -0.462 0
M  V30 29 H -1.0483 6.0E-4 1.4956 0
M  V30 30 H -1.4722 0.8577 0.0292 0
M  V30 31 H 1.3056 0.7645 1.8528 0
M  V30 32 H 0.4845 2.0709 1.0265 0
M  V30 33 H 1.4478 1.5921 -3.3083 0
M  V30 34 H -2.8065 -0.2772 -1.805 0
M  V30 35 H -2.082 -2.136 2.0483 0
M  V30 36 H 3.8115 0.583 1.8165 0
M  V30 37 H 1.7329 3.99 0.1689 0
M  V30 38 H -3.9334 -3.7401 1.6153 0
M  V30 39 H 5.9054 1.891 1.8516 0
M  V30 40 H 3.8356 5.281 0.214 0
M  V30 41 H 5.9252 4.2393 1.0524 0
M  V30 42 H -5.5903 -3.895 -2.7507 0
M  V30 43 H -6.7363 -2.7659 -1.986 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 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 2 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 18 22
M  V30 26 1 20 23
M  V30 27 1 24 25
M  V30 28 1 3 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 8 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 15 36
M  V30 39 1 16 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 23 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=(2 4 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5496627

>  <DATABASE_ID>
DB02450

>  <SMILES>
[H][C@@](CC1=CC=CC=C1)(C(O)=O)[C@]([H])(CC1=CC2=C(OCO2)C=C1)C(O)=O

$$$$
DB02116
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8119 -0.6299 -5.6017 0
M  V30 2 C -2.0785 -1.4782 -4.4838 0
M  V30 3 C -1.5906 -0.825 -3.186 0
M  V30 4 N -0.1624 -0.6161 -3.2524 0
M  V30 5 C 0.5485 -0.1954 -2.1611 0
M  V30 6 N -0.0385 -0.2262 -0.9447 0
M  V30 7 N 1.8 0.2178 -2.4215 0
M  V30 8 C 0.6428 0.1841 0.1581 0
M  V30 9 C 2.4445 0.6154 -1.3168 0
M  V30 10 N 0.0533 0.1571 1.4028 0
M  V30 11 C 1.9603 0.6332 -0.0226 0
M  V30 12 N 3.7207 1.0916 -1.2197 0
M  V30 13 C -1.2961 -0.3082 1.5716 0
M  V30 14 N 2.9186 1.1102 0.8534 0
M  V30 15 C 3.963 1.3751 0.0957 0
M  V30 16 C 4.6359 1.2597 -2.3163 0
M  V30 17 C -1.6749 -0.2261 3.0316 0
M  V30 18 C -1.4231 -1.3029 3.8941 0
M  V30 19 C -2.2405 0.9455 3.5556 0
M  V30 20 C -1.7525 -1.2177 5.2477 0
M  V30 21 C -2.5692 1.0288 4.9095 0
M  V30 22 C -2.3278 -0.0533 5.7541 0
M  V30 23 H -2.1233 -1.1013 -6.3932 0
M  V30 24 H -1.5703 -2.4337 -4.6512 0
M  V30 25 H -3.1577 -1.6529 -4.4342 0
M  V30 26 H -2.0919 0.1402 -3.0501 0
M  V30 27 H -1.8541 -1.4808 -2.3483 0
M  V30 28 H 0.2658 -0.4191 -4.1456 0
M  V30 29 H 0.6009 0.4725 2.1936 0
M  V30 30 H -1.9965 0.296 0.9812 0
M  V30 31 H -1.3995 -1.3454 1.2283 0
M  V30 32 H 4.9079 1.7694 0.4473 0
M  V30 33 H 4.1969 1.9588 -3.0327 0
M  V30 34 H 4.8025 0.2858 -2.7836 0
M  V30 35 H 5.5835 1.6581 -1.9448 0
M  V30 36 H -0.9625 -2.2116 3.5123 0
M  V30 37 H -2.4212 1.8011 2.9082 0
M  V30 38 H -1.5551 -2.058 5.908 0
M  V30 39 H -3.0086 1.9404 5.306 0
M  V30 40 H -2.5814 0.0132 6.8088 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 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 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 2 14 15
M  V30 24 1 21 22
M  V30 25 1 1 23
M  V30 26 1 2 24
M  V30 27 1 2 25
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 10 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4592

>  <DATABASE_ID>
DB02116

>  <SMILES>
CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1

$$$$
DB02121
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 -0.3759 -0.6767 -2.2573 0
M  V30 2 C -1.0066 -0.4335 -1.2366 0
M  V30 3 N -2.3673 -0.5324 -1.2133 0
M  V30 4 C -0.3957 -0.0087 0.0815 0
M  V30 5 C 1.1247 0.0886 0.0089 0
M  V30 6 C 1.7204 0.5159 1.3404 0
M  V30 7 H -2.8326 -0.8128 -2.0667 0
M  V30 8 H -2.9228 -0.3405 -0.3921 0
M  V30 9 H -0.6908 -0.7373 0.8459 0
M  V30 10 H -0.8228 0.9621 0.3594 0
M  V30 11 H 1.5479 -0.88 -0.2825 0
M  V30 12 H 1.4169 0.8076 -0.7656 0
M  V30 13 H 2.8105 0.5791 1.2652 0
M  V30 14 H 1.3432 1.4985 1.6416 0
M  V30 15 H 1.4753 -0.2029 2.1286 0
M  V30 END ATOM
M  V30 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 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 13 1 6 14
M  V30 14 1 6 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
10927

>  <DATABASE_ID>
DB02121

>  <SMILES>
CCCC(N)=O

$$$$
DB01761
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 2.9642 3.927 -3.3653 0
M  V30 2 C 3.7356 3.3029 -2.432 0
M  V30 3 F 3.7017 4.0977 -1.3262 0
M  V30 4 F 5.0136 3.3782 -2.902 0
M  V30 5 C 3.2963 1.8918 -2.1387 0
M  V30 6 C 1.9333 1.5517 -2.1711 0
M  V30 7 C 4.2307 0.906 -1.7928 0
M  V30 8 C 1.4972 0.2513 -1.8725 0
M  V30 9 C 3.8119 -0.3929 -1.5084 0
M  V30 10 C 0.0711 -0.0394 -1.9365 0
M  V30 11 C 2.4541 -0.7191 -1.5545 0
M  V30 12 N -0.7379 0.5794 -2.8627 0
M  V30 13 C -0.6664 -0.9075 -1.1437 0
M  V30 14 C -1.955 0.1219 -2.6613 0
M  V30 15 N -1.9665 -0.7494 -1.5931 0
M  V30 16 C -0.2762 -1.7814 -0.0475 0
M  V30 17 C -3.1674 0.515 -3.4586 0
M  V30 18 C -3.1495 -1.3318 -0.9995 0
M  V30 19 N 0.2498 -1.1455 1.0125 0
M  V30 20 C -0.4531 -3.144 -0.1047 0
M  V30 21 C -3.7049 1.8728 -2.9898 0
M  V30 22 C -2.8487 0.5713 -4.9597 0
M  V30 23 C 0.6299 -1.898 2.0486 0
M  V30 24 C -0.0364 -3.8286 1.0062 0
M  V30 25 C -4.8785 2.3211 -3.8568 0
M  V30 26 C -4.0573 1.0635 -5.7511 0
M  V30 27 N 0.5018 -3.2321 2.0842 0
M  V30 28 N 1.1735 -1.2268 3.1019 0
M  V30 29 N -4.5276 2.3661 -5.2764 0
M  V30 30 C 1.6961 -1.8782 4.2769 0 CFG=2
M  V30 31 C 1.6952 -0.8739 5.4227 0
M  V30 32 C 3.094 -2.4423 4.0059 0
M  V30 33 C 2.5987 0.2015 5.4697 0
M  V30 34 C 0.7447 -0.9917 6.4504 0
M  V30 35 C 2.5659 1.1165 6.5243 0
M  V30 36 C 0.7136 -0.076 7.5043 0
M  V30 37 C 1.6258 0.9757 7.5422 0
M  V30 38 H 1.1955 2.3117 -2.432 0
M  V30 39 H 5.2917 1.1466 -1.7494 0
M  V30 40 H 4.5421 -1.156 -1.2501 0
M  V30 41 H 2.1624 -1.7433 -1.3441 0
M  V30 42 H -3.9538 -0.2387 -3.3232 0
M  V30 43 H -3.3989 -2.237 -1.5582 0
M  V30 44 H -3.9712 -0.6133 -1.0452 0
M  V30 45 H -2.9657 -1.5687 0.0506 0
M  V30 46 H -0.8695 -3.6467 -0.9654 0
M  V30 47 H -4.0264 1.8138 -1.9427 0
M  V30 48 H -2.9108 2.6309 -3.029 0
M  V30 49 H -2.5531 -0.4218 -5.3198 0
M  V30 50 H -1.9972 1.2388 -5.1491 0
M  V30 51 H -0.1195 -4.9093 1.0681 0
M  V30 52 H -5.2031 3.3191 -3.5418 0
M  V30 53 H -5.7363 1.6537 -3.7091 0
M  V30 54 H -3.7889 1.1497 -6.8097 0
M  V30 55 H -4.873 0.3325 -5.6948 0
M  V30 56 H 1.2298 -0.2269 2.9891 0
M  V30 57 H -3.7807 3.051 -5.409 0
M  V30 58 H 1.0481 -2.7155 4.5686 0
M  V30 59 H 3.7778 -1.6824 3.6118 0
M  V30 60 H 3.5353 -2.8534 4.9206 0
M  V30 61 H 3.0539 -3.2481 3.265 0
M  V30 62 H 3.3321 0.3412 4.679 0
M  V30 63 H 0.0158 -1.7994 6.4331 0
M  V30 64 H 3.2719 1.9426 6.5476 0
M  V30 65 H -0.0266 -0.1817 8.2931 0
M  V30 66 H 1.5995 1.6896 8.3611 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 10 13
M  V30 13 2 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 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 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 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 9 11
M  V30 38 1 14 15
M  V30 39 1 24 27
M  V30 40 1 26 29
M  V30 41 1 36 37
M  V30 42 1 6 38
M  V30 43 1 7 39
M  V30 44 1 9 40
M  V30 45 1 11 41
M  V30 46 1 17 42
M  V30 47 1 18 43
M  V30 48 1 18 44
M  V30 49 1 18 45
M  V30 50 1 20 46
M  V30 51 1 21 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 24 51
M  V30 56 1 25 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 26 55
M  V30 60 1 28 56
M  V30 61 1 29 57
M  V30 62 1 30 58
M  V30 63 1 32 59
M  V30 64 1 32 60
M  V30 65 1 32 61
M  V30 66 1 33 62
M  V30 67 1 34 63
M  V30 68 1 35 64
M  V30 69 1 36 65
M  V30 70 1 37 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447721

>  <DATABASE_ID>
DB01761

>  <SMILES>
C[C@H](NC1=NC(=CC=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC=CC(=C1)C(F)(F)F)C1=CC=CC=C1

$$$$
DB02031
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 0.4738 -2.3708 -3.9538 0
M  V30 2 C -0.4056 -1.6124 -3.5615 0
M  V30 3 N -1.5223 -1.3154 -4.306 0
M  V30 4 C -0.3159 -0.9916 -2.2111 0
M  V30 5 C -1.7062 -1.8004 -5.6733 0 CFG=2
M  V30 6 C 0.4406 -1.6406 -1.2321 0
M  V30 7 C -0.9314 0.2223 -1.8991 0
M  V30 8 C -2.4107 -0.6888 -6.448 0
M  V30 9 C -2.5565 -3.0713 -5.7259 0
M  V30 10 C 0.5564 -1.0956 0.0529 0
M  V30 11 C -0.8082 0.7573 -0.6101 0
M  V30 12 O -3.1127 0.189 -5.9651 0
M  V30 13 O -2.2247 -0.7656 -7.7799 0
M  V30 14 C -1.8517 -4.29 -5.1303 0
M  V30 15 C -0.0776 0.1035 0.3923 0
M  V30 16 C -2.6724 -5.5365 -5.3141 0
M  V30 17 N 0.0281 0.6993 1.6349 0
M  V30 18 O -3.7869 -5.6225 -5.8007 0
M  V30 19 O -2.0374 -6.6332 -4.8583 0
M  V30 20 C 0.7561 0.1125 2.76 0
M  V30 21 C 0.8139 1.1006 3.9446 0 CFG=2
M  V30 22 N 1.5507 2.3212 3.5469 0
M  V30 23 C 1.4648 0.4396 5.1842 0
M  V30 24 C 2.013 3.1137 4.6054 0
M  V30 25 N 1.5968 1.4014 6.2646 0
M  V30 26 C 2.5932 4.357 4.4285 0
M  V30 27 C 2.0445 2.6757 5.9334 0
M  V30 28 O 2.7774 4.8469 3.1604 0
M  V30 29 N 3.0446 5.1486 5.4077 0
M  V30 30 N 2.4889 3.433 6.9481 0
M  V30 31 C 2.9568 4.6472 6.639 0
M  V30 32 N 3.3957 5.4307 7.6659 0
M  V30 33 H -2.2544 -0.7211 -3.9341 0
M  V30 34 H -0.7206 -1.9604 -6.1252 0
M  V30 35 H 0.9466 -2.576 -1.4638 0
M  V30 36 H -1.4844 0.7872 -2.6435 0
M  V30 37 H -3.5087 -2.9078 -5.203 0
M  V30 38 H -2.821 -3.2865 -6.7698 0
M  V30 39 H 1.1558 -1.6371 0.7784 0
M  V30 40 H -1.2889 1.7099 -0.3974 0
M  V30 41 H -2.7334 -0.0111 -8.1447 0
M  V30 42 H -0.8864 -4.4403 -5.6255 0
M  V30 43 H -1.6928 -4.1526 -4.0562 0
M  V30 44 H -0.5863 1.4825 1.8299 0
M  V30 45 H -2.6649 -7.3652 -5.0322 0
M  V30 46 H 1.7804 -0.132 2.453 0
M  V30 47 H 0.2569 -0.8114 3.0737 0
M  V30 48 H -0.2095 1.4035 4.2068 0
M  V30 49 H 1.2549 2.7593 2.6825 0
M  V30 50 H 0.8566 -0.4051 5.5249 0
M  V30 51 H 2.4581 0.049 4.9298 0
M  V30 52 H 1.717 1.1309 7.2304 0
M  V30 53 H 2.8302 4.0551 2.6016 0
M  V30 54 H 3.7517 6.3418 7.4364 0
M  V30 55 H 3.3386 5.0657 8.5992 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 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 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 11 15
M  V30 33 1 25 27
M  V30 34 1 30 31
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 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 11 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 17 44
M  V30 47 1 19 45
M  V30 48 1 20 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 23 51
M  V30 54 1 25 52
M  V30 55 1 28 53
M  V30 56 1 32 54
M  V30 57 1 32 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289465

>  <DATABASE_ID>
DB02031

>  <SMILES>
NC1=NC2=C(N[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

$$$$
DB02230
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.283 -2.457 -2.5363 0
M  V30 2 C 3.4318 -2.3667 -1.6595 0
M  V30 3 N 3.4226 -3.146 -0.5154 0
M  V30 4 C 2.3456 -1.43 -1.7314 0
M  V30 5 C 2.4759 -2.9767 0.36 0
M  V30 6 N 2.0683 -0.5195 -2.7107 0
M  V30 7 C 1.38 -1.3067 -0.7753 0
M  V30 8 N 1.4302 -2.0952 0.3062 0
M  V30 9 N 2.47 -3.7351 1.479 0
M  V30 10 C 0.9238 0.1677 -2.3707 0
M  V30 11 C 0.4596 -0.2966 -1.1427 0
M  V30 12 C -0.7625 0.1186 -0.3791 0 CFG=2
M  V30 13 N -1.1728 1.4751 -0.7601 0
M  V30 14 C -0.5429 0.2613 1.1371 0 CFG=2
M  V30 15 C -2.1348 1.8962 0.2737 0 CFG=1
M  V30 16 O -0.6269 -0.9907 1.8393 0
M  V30 17 C -1.6715 1.2121 1.5718 0 CFG=1
M  V30 18 C -2.1675 3.4238 0.3911 0
M  V30 19 O -2.7302 0.4205 2.1406 0
M  V30 20 O -2.8148 3.9783 -0.7522 0
M  V30 21 H 2.6222 -0.3865 -3.5483 0
M  V30 22 H 0.7613 -2.0205 1.0707 0
M  V30 23 H 1.7753 -3.6442 2.2027 0
M  V30 24 H 3.2125 -4.4121 1.5925 0
M  V30 25 H 0.5378 0.9344 -3.0296 0
M  V30 26 H -1.5646 -0.6031 -0.5849 0
M  V30 27 H -1.6206 1.4746 -1.6756 0
M  V30 28 H 0.4324 0.7157 1.3527 0
M  V30 29 H -3.1323 1.5365 -0.0118 0
M  V30 30 H -1.5531 -1.012 2.1711 0
M  V30 31 H -1.3146 1.908 2.3384 0
M  V30 32 H -2.7356 3.7297 1.2757 0
M  V30 33 H -1.1566 3.8405 0.4656 0
M  V30 34 H -3.4575 1.0292 2.3668 0
M  V30 35 H -2.6072 4.9286 -0.7646 0
M  V30 END ATOM
M  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 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 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 7 8
M  V30 21 2 10 11
M  V30 22 1 15 17
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
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
>  <Molecule Name>
444498

>  <DATABASE_ID>
DB02230

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

$$$$
DB02239
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 -1.1556 -0.4621 -2.5439 0
M  V30 2 C -1.6052 -0.8569 -1.4816 0
M  V30 3 O -2.747 -1.5689 -1.4398 0
M  V30 4 C -1.0207 -0.6442 -0.1159 0
M  V30 5 C 0.2683 0.1636 -0.1978 0
M  V30 6 C 0.8815 0.3941 1.1671 0
M  V30 7 O 0.373 -0.0341 2.2019 0
M  V30 8 C 2.1631 1.1851 1.1978 0
M  V30 9 H -3.0267 -1.6396 -2.3763 0
M  V30 10 H -0.8238 -1.6239 0.3336 0
M  V30 11 H -1.7583 -0.1159 0.4987 0
M  V30 12 H 0.0733 1.1416 -0.6526 0
M  V30 13 H 1.0046 -0.3612 -0.8171 0
M  V30 14 H 2.5094 1.2867 2.2301 0
M  V30 15 H 2.9289 0.6641 0.618 0
M  V30 16 H 1.9887 2.1813 0.7842 0
M  V30 END ATOM
M  V30 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 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 8 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11579

>  <DATABASE_ID>
DB02239

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

$$$$
DB01762
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 -1.461 0.0768 -1.2302 0
M  V30 2 C -0.8419 -0.854 -0.7464 0
M  V30 3 O -1.3048 -2.1151 -0.8652 0
M  V30 4 C 0.433 -0.797 0.0285 0
M  V30 5 C 1.011 0.5869 0.1564 0
M  V30 6 O 2.1248 0.8557 -0.298 0
M  V30 7 C 0.201 1.6269 0.8875 0
M  V30 8 H -2.1251 -2.0284 -1.3966 0
M  V30 9 H 1.1716 -1.429 -0.4766 0
M  V30 10 H 0.2647 -1.19 1.0363 0
M  V30 11 H 0.8605 2.4357 1.2154 0
M  V30 12 H -0.5661 2.0385 0.2291 0
M  V30 13 H -0.2602 1.1837 1.7739 0
M  V30 END ATOM
M  V30 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 3 8
M  V30 8 1 4 9
M  V30 9 1 4 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
>  <Molecule Name>
96

>  <DATABASE_ID>
DB01762

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

$$$$
DB01908
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 P 4.5794 -2.3279 -6.8348 0
M  V30 2 O 3.8268 -1.4036 -7.7443 0
M  V30 3 O 4.0646 -3.8294 -7.0753 0
M  V30 4 O 6.097 -2.4546 -7.341 0
M  V30 5 C 4.5944 -2.0154 -5.1081 0
M  V30 6 C 5.2389 -2.8598 -4.1928 0
M  V30 7 C 3.9306 -0.8691 -4.6305 0
M  V30 8 O 5.8669 -3.9491 -4.7289 0
M  V30 9 C 5.2032 -2.5554 -2.8277 0
M  V30 10 C 3.8895 -0.5628 -3.2659 0
M  V30 11 C 6.5878 -4.8044 -3.854 0
M  V30 12 C 4.5323 -1.4181 -2.3686 0
M  V30 13 C 3.1443 0.6558 -2.7692 0
M  V30 14 C 7.2427 -5.9295 -4.635 0
M  V30 15 C 1.7564 0.3165 -2.1984 0 CFG=2
M  V30 16 O 7.2025 -6.1468 -5.8343 0
M  V30 17 O 7.9431 -6.7592 -3.8273 0
M  V30 18 N 0.8675 -0.2435 -3.2263 0
M  V30 19 C 1.1155 1.5697 -1.5566 0
M  V30 20 C -0.1655 -1.0942 -2.9307 0
M  V30 21 O 1.6787 2.6592 -1.5148 0
M  V30 22 N -0.1087 1.3323 -0.9683 0
M  V30 23 O -0.5067 -1.3501 -1.7788 0
M  V30 24 C -0.8938 -1.6266 -4.1327 0
M  V30 25 C -0.8291 2.3407 -0.2024 0 CFG=2
M  V30 26 C -0.4637 2.3431 1.2984 0
M  V30 27 C -2.3432 2.313 -0.435 0
M  V30 28 O 0.096 3.3315 1.7848 0
M  V30 29 N -0.8175 1.2551 2.0856 0
M  V30 30 C -3.04 0.9667 -0.2549 0
M  V30 31 C -1.5331 0.0783 1.6032 0
M  V30 32 C -0.5138 1.3099 3.5168 0
M  V30 33 C -2.9553 0.3868 1.1519 0
M  V30 34 C -1.7356 1.6281 4.3475 0
M  V30 35 C -2.2585 2.9269 4.3659 0
M  V30 36 C -2.3779 0.6337 5.0942 0
M  V30 37 C -3.4001 3.2243 5.1164 0
M  V30 38 C -3.5205 0.9349 5.8431 0
M  V30 39 C -4.0519 2.2342 5.8675 0
M  V30 40 C -5.2544 2.5482 6.6569 0
M  V30 41 C -5.2539 3.5983 7.5904 0
M  V30 42 C -6.438 1.8076 6.5004 0
M  V30 43 C -6.3944 3.8971 8.3409 0
M  V30 44 C -7.5798 2.1055 7.2493 0
M  V30 45 C -7.557 3.1503 8.1696 0
M  V30 46 H 3.886 -4.0181 -8.0119 0
M  V30 47 H 6.1707 -2.4504 -8.3102 0
M  V30 48 H 3.4428 -0.2124 -5.3507 0
M  V30 49 H 5.6865 -3.1843 -2.087 0
M  V30 50 H 5.9038 -5.2634 -3.1313 0
M  V30 51 H 7.3862 -4.2446 -3.3541 0
M  V30 52 H 4.52 -1.2061 -1.301 0
M  V30 53 H 3.7604 1.1472 -2.0046 0
M  V30 54 H 3.0499 1.385 -3.5851 0
M  V30 55 H 1.8583 -0.4289 -1.3986 0
M  V30 56 H 8.3083 -7.4254 -4.4478 0
M  V30 57 H 1.0261 0.0265 -4.1889 0
M  V30 58 H -0.4593 0.3776 -1.0096 0
M  V30 59 H -1.7093 -0.9452 -4.3889 0
M  V30 60 H -1.3007 -2.6147 -3.9019 0
M  V30 61 H -0.2197 -1.7203 -4.9888 0
M  V30 62 H -0.4877 3.3181 -0.5712 0
M  V30 63 H -2.8238 3.0507 0.2205 0
M  V30 64 H -2.5359 2.643 -1.4644 0
M  V30 65 H -4.1009 1.0986 -0.5034 0
M  V30 66 H -2.6558 0.2407 -0.9797 0
M  V30 67 H -1.576 -0.6574 2.4148 0
M  V30 68 H -0.952 -0.3943 0.8095 0
M  V30 69 H -0.0802 0.3461 3.8109 0
M  V30 70 H 0.2587 2.0581 3.7291 0
M  V30 71 H -3.4501 1.06 1.8615 0
M  V30 72 H -3.5271 -0.5494 1.1568 0
M  V30 73 H -1.7778 3.7168 3.7904 0
M  V30 74 H -1.9955 -0.384 5.1017 0
M  V30 75 H -3.7862 4.2416 5.1 0
M  V30 76 H -3.9912 0.144 6.4237 0
M  V30 77 H -4.3526 4.1877 7.7476 0
M  V30 78 H -6.4812 0.9951 5.7782 0
M  V30 79 H -6.3715 4.7118 9.0598 0
M  V30 80 H -8.4865 1.5229 7.1102 0
M  V30 81 H -8.4443 3.3827 8.7524 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 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 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 22 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 32 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 2 36 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 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 10 12
M  V30 46 1 31 33
M  V30 47 1 38 39
M  V30 48 1 44 45
M  V30 49 1 3 46
M  V30 50 1 4 47
M  V30 51 1 7 48
M  V30 52 1 9 49
M  V30 53 1 11 50
M  V30 54 1 11 51
M  V30 55 1 12 52
M  V30 56 1 13 53
M  V30 57 1 13 54
M  V30 58 1 15 55
M  V30 59 1 17 56
M  V30 60 1 18 57
M  V30 61 1 22 58
M  V30 62 1 24 59
M  V30 63 1 24 60
M  V30 64 1 24 61
M  V30 65 1 25 62
M  V30 66 1 27 63
M  V30 67 1 27 64
M  V30 68 1 30 65
M  V30 69 1 30 66
M  V30 70 1 31 67
M  V30 71 1 31 68
M  V30 72 1 32 69
M  V30 73 1 32 70
M  V30 74 1 33 71
M  V30 75 1 33 72
M  V30 76 1 35 73
M  V30 77 1 36 74
M  V30 78 1 37 75
M  V30 79 1 38 76
M  V30 80 1 41 77
M  V30 81 1 42 78
M  V30 82 1 43 79
M  V30 83 1 44 80
M  V30 84 1 45 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287515

>  <DATABASE_ID>
DB01908

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

$$$$
DB02278
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1993 2.5138 1.6491 0
M  V30 2 C -1.9686 1.8794 0.6209 0
M  V30 3 N -2.7413 1.9825 -0.5179 0
M  V30 4 C -0.7869 0.9455 0.6027 0
M  V30 5 C -2.4114 1.2708 -1.5451 0
M  V30 6 N -0.0066 0.8308 1.7291 0
M  V30 7 C -0.5269 0.2466 -0.5195 0
M  V30 8 N -1.3546 0.4223 -1.5914 0
M  V30 9 N -3.1317 1.3338 -2.682 0
M  V30 10 C 1.0912 0.0133 1.8259 0
M  V30 11 N 0.5459 -0.6129 -0.5622 0
M  V30 12 O 1.7387 -0.0322 2.8728 0
M  V30 13 C 1.4644 -0.8329 0.5703 0
M  V30 14 C 1.4092 -2.3148 0.9501 0
M  V30 15 C 2.8759 -0.4429 0.1244 0
M  V30 16 H -0.2607 1.3875 2.5394 0
M  V30 17 H -1.1509 -0.1042 -2.4232 0
M  V30 18 H -2.9281 0.8068 -3.515 0
M  V30 19 H -3.9312 1.956 -2.6916 0
M  V30 20 H 0.7184 -1.1252 -1.4171 0
M  V30 21 H 2.1003 -2.5453 1.7685 0
M  V30 22 H 0.403 -2.5972 1.282 0
M  V30 23 H 1.6674 -2.9548 0.0989 0
M  V30 24 H 3.6103 -0.6182 0.9184 0
M  V30 25 H 2.9244 0.6206 -0.1374 0
M  V30 26 H 3.1879 -1.0142 -0.7571 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 11 13
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 11 20
M  V30 22 1 14 21
M  V30 23 1 14 22
M  V30 24 1 14 23
M  V30 25 1 15 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3340355

>  <DATABASE_ID>
DB02278

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N([H])C(C)(C)C(=O)N2[H]

$$$$
DB02301
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 3.7561 3.596 0.0 0
M  V30 2 C 3.3318 4.684 -0.3881 0
M  V30 3 N 3.8822 5.8741 0.0415 0
M  V30 4 C 2.169 4.7253 -1.3754 0
M  V30 5 C 3.3772 6.977 -0.3975 0
M  V30 6 N 1.5818 3.5545 -1.8475 0
M  V30 7 C 1.7152 5.9461 -1.7568 0
M  V30 8 N 2.3398 7.0547 -1.2552 0
M  V30 9 N 3.8764 8.1665 -0.0083 0
M  V30 10 C 0.6166 3.6038 -2.9316 0 CFG=2
M  V30 11 C 1.5351 2.2707 -1.1756 0
M  V30 12 N 0.6171 6.0959 -2.5951 0
M  V30 13 C 0.0955 5.0155 -3.1086 0
M  V30 14 C -0.4482 2.5959 -2.5072 0
M  V30 15 N 0.2868 1.6633 -1.6499 0
M  V30 16 C -0.2086 0.4694 -1.1852 0
M  V30 17 C -1.4942 0.0183 -1.5227 0
M  V30 18 C 0.5447 -0.3719 -0.3494 0
M  V30 19 C -2.0017 -1.2026 -1.0568 0
M  V30 20 C 0.0507 -1.5973 0.1245 0
M  V30 21 C -1.2261 -2.0242 -0.2388 0
M  V30 22 C -1.811 -3.3102 0.2325 0
M  V30 23 O -3.0274 -3.459 0.2719 0
M  V30 24 N -0.9272 -4.302 0.5876 0
M  V30 25 C -1.3706 -5.6209 1.0397 0 CFG=1
M  V30 26 C -0.3603 -6.639 0.516 0
M  V30 27 C -1.4372 -5.7149 2.5657 0
M  V30 28 O 0.8051 -6.4087 0.2252 0
M  V30 29 O -0.858 -7.8874 0.4233 0
M  V30 30 C -2.5564 -4.8674 3.1711 0
M  V30 31 C -2.6641 -5.0882 4.6548 0
M  V30 32 O -1.9456 -5.7834 5.3525 0
M  V30 33 O -3.6884 -4.4019 5.1965 0
M  V30 34 H 1.9465 7.9321 -1.5545 0
M  V30 35 H 4.6574 8.1577 0.6358 0
M  V30 36 H 3.5327 9.0546 -0.3352 0
M  V30 37 H 1.0886 3.29 -3.87 0
M  V30 38 H 2.4001 1.6622 -1.4598 0
M  V30 39 H 1.4951 2.3967 -0.0878 0
M  V30 40 H -0.7737 5.1362 -3.7765 0
M  V30 41 H -0.8709 2.1059 -3.3912 0
M  V30 42 H -1.2591 3.073 -1.9437 0
M  V30 43 H -2.1445 0.6151 -2.1556 0
M  V30 44 H 1.5482 -0.0897 -0.0389 0
M  V30 45 H -3.0078 -1.5059 -1.3404 0
M  V30 46 H 0.6769 -2.1801 0.7927 0
M  V30 47 H 0.0673 -4.1908 0.4231 0
M  V30 48 H -2.3428 -5.8407 0.5838 0
M  V30 49 H -0.4748 -5.4155 3.0026 0
M  V30 50 H -1.5858 -6.7631 2.8575 0
M  V30 51 H -0.109 -8.4259 0.0915 0
M  V30 52 H -2.3615 -3.803 3.0071 0
M  V30 53 H -3.5153 -5.1369 2.7153 0
M  V30 54 H -3.6488 -4.6213 6.1505 0
M  V30 END ATOM
M  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 11 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 2 12 13
M  V30 35 1 14 15
M  V30 36 1 20 21
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 24 47
M  V30 51 1 25 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 29 51
M  V30 55 1 30 52
M  V30 56 1 30 53
M  V30 57 1 33 54
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
>  <Molecule Name>
6323520

>  <DATABASE_ID>
DB02301

>  <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

$$$$
DB02367
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 S -1.2174 -0.568 2.9238 0
M  V30 2 O -1.7412 -1.9151 3.0355 0
M  V30 3 O -0.952 0.2417 4.0908 0
M  V30 4 N -2.29 0.2691 1.9499 0
M  V30 5 C 0.2716 -0.6389 1.9547 0
M  V30 6 C -2.8364 -0.38 0.7323 0 CFG=1
M  V30 7 C -2.1212 1.7147 1.7144 0
M  V30 8 C 1.2246 0.3735 2.0784 0
M  V30 9 C 0.5126 -1.7373 1.1247 0
M  V30 10 C -4.2657 -0.8364 1.0384 0
M  V30 11 C -2.7576 0.7004 -0.3447 0
M  V30 12 C -2.9272 1.9974 0.4352 0 CFG=2
M  V30 13 C 2.3976 0.3062 1.3249 0
M  V30 14 C 1.6921 -1.7971 0.3746 0
M  V30 15 O -5.2709 -0.3238 0.5478 0
M  V30 16 N -4.3468 -1.8884 1.9177 0
M  V30 17 N -2.3685 3.1514 -0.2867 0
M  V30 18 C 2.636 -0.7724 0.4673 0
M  V30 19 O -5.6394 -2.3579 2.2354 0
M  V30 20 S -3.3067 3.9335 -1.4383 0
M  V30 21 O 3.8211 -0.7066 -0.2099 0
M  V30 22 O -2.3802 4.7522 -2.1869 0
M  V30 23 O -4.1407 2.9487 -2.0842 0
M  V30 24 C -4.3151 5.0023 -0.4326 0
M  V30 25 C 4.142 -1.7957 -1.076 0
M  V30 26 C 5.5029 -1.5068 -1.7046 0
M  V30 27 C 5.9341 -2.6219 -2.6529 0
M  V30 28 C 7.2895 -2.3298 -3.2762 0
M  V30 29 H -2.2607 -1.2549 0.4177 0
M  V30 30 H -2.5125 2.2925 2.5572 0
M  V30 31 H -1.0672 1.9705 1.5732 0
M  V30 32 H 1.0713 1.2095 2.7574 0
M  V30 33 H -0.2005 -2.5561 1.0588 0
M  V30 34 H -3.5079 0.577 -1.1308 0
M  V30 35 H -1.7707 0.6701 -0.8252 0
M  V30 36 H -3.9769 2.1703 0.6985 0
M  V30 37 H 3.1419 1.0953 1.4132 0
M  V30 38 H 1.8482 -2.6606 -0.2643 0
M  V30 39 H -3.5609 -2.2408 2.4698 0
M  V30 40 H -1.3898 3.1113 -0.5788 0
M  V30 41 H -6.2186 -1.7262 1.7565 0
M  V30 42 H -4.9508 4.3933 0.2119 0
M  V30 43 H -3.6646 5.6521 0.1555 0
M  V30 44 H -4.9346 5.6044 -1.1009 0
M  V30 45 H 3.386 -1.8823 -1.8656 0
M  V30 46 H 4.195 -2.7289 -0.5025 0
M  V30 47 H 5.4599 -0.5492 -2.2387 0
M  V30 48 H 6.2483 -1.3739 -0.9104 0
M  V30 49 H 5.9852 -3.5731 -2.1105 0
M  V30 50 H 5.1905 -2.742 -3.4492 0
M  V30 51 H 7.5789 -3.1409 -3.9515 0
M  V30 52 H 7.2637 -1.4 -3.8534 0
M  V30 53 H 8.0629 -2.2358 -2.5072 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 12 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 20 22
M  V30 22 2 20 23
M  V30 23 1 20 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 11 12
M  V30 29 1 14 18
M  V30 30 1 6 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 9 33
M  V30 35 1 11 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 13 37
M  V30 39 1 14 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 19 41
M  V30 43 1 24 42
M  V30 44 1 24 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 26 47
M  V30 49 1 26 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287415

>  <DATABASE_ID>
DB02367

>  <SMILES>
CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O

$$$$
DB02111
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 -0.8732 -0.635 -1.906 0
M  V30 2 C -0.9019 -0.0288 -0.8514 0
M  V30 3 N -1.9472 0.7342 -0.3929 0
M  V30 4 C 0.1397 0.0402 0.1684 0
M  V30 5 O -1.6579 1.3012 0.8656 0
M  V30 6 C 1.4564 -0.5589 0.2352 0
M  V30 7 C -0.3924 0.8232 1.1043 0
M  V30 8 O 2.2438 -0.422 1.157 0
M  V30 9 O 1.7638 -1.3068 -0.8316 0
M  V30 10 H -2.8292 0.9018 -0.8536 0
M  V30 11 H 0.0441 1.1366 2.0382 0
M  V30 12 H 2.6657 -1.6454 -0.6579 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 8
M  V30 8 1 6 9
M  V30 9 1 5 7
M  V30 10 1 3 10
M  V30 11 1 7 11
M  V30 12 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448651

>  <DATABASE_ID>
DB02111

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

$$$$
DB02127
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 P 0.1576 -0.4728 -0.9459 0
M  V30 2 O 1.2768 -1.4492 -0.7551 0
M  V30 3 O -0.8749 -0.3952 0.2912 0
M  V30 4 O 0.6302 1.0603 -1.1018 0
M  V30 5 C -0.8676 -0.7526 -2.3702 0
M  V30 6 C -1.3497 -1.6156 0.8443 0
M  V30 7 C 1.4976 1.5857 -0.1049 0
M  V30 8 C -2.8499 -1.4813 1.0576 0
M  V30 9 C -0.6242 -1.8652 2.1579 0
M  V30 10 C 0.9614 2.9462 0.3141 0
M  V30 11 C 2.8964 1.6981 -0.6917 0
M  V30 12 H -1.6627 -0.0039 -2.4303 0
M  V30 13 H -1.332 -1.7415 -2.3267 0
M  V30 14 H -0.2732 -0.6943 -3.2862 0
M  V30 15 H -1.1598 -2.4457 0.1546 0
M  V30 16 H 1.5185 0.9255 0.7699 0
M  V30 17 H -3.3526 -1.2805 0.1053 0
M  V30 18 H -3.2737 -2.3926 1.4903 0
M  V30 19 H -3.0804 -0.638 1.7182 0
M  V30 20 H -0.9683 -2.7888 2.633 0
M  V30 21 H 0.4554 -1.9407 1.9917 0
M  V30 22 H -0.7758 -1.0335 2.855 0
M  V30 23 H -0.0534 2.8478 0.7145 0
M  V30 24 H 1.5949 3.4056 1.0789 0
M  V30 25 H 0.8962 3.6254 -0.5431 0
M  V30 26 H 3.6002 2.1148 0.035 0
M  V30 27 H 3.261 0.7139 -1.0042 0
M  V30 28 H 2.8982 2.3314 -1.5858 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 7 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 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 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3073

>  <DATABASE_ID>
DB02127

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

$$$$
DB02381
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 2.5154 -0.9141 3.355 0
M  V30 2 C 2.4034 -1.1313 2.1573 0
M  V30 3 O 3.4941 -1.1794 1.3661 0
M  V30 4 C 1.0949 -1.3362 1.3874 0 CFG=1
M  V30 5 N 0.0672 -1.8835 2.3019 0
M  V30 6 C 0.6741 -0.0063 0.7536 0
M  V30 7 C -0.3875 -0.1812 -0.3321 0
M  V30 8 N -0.6967 1.1379 -0.8775 0
M  V30 9 C -1.5559 1.2183 -1.8371 0
M  V30 10 N -1.8695 2.4337 -2.3722 0
M  V30 11 N -2.2296 0.2051 -2.426 0
M  V30 12 O -1.2461 3.5379 -1.7967 0
M  V30 13 H 4.2385 -1.0331 1.9867 0
M  V30 14 H 1.2793 -2.0913 0.6147 0
M  V30 15 H 0.1938 -1.4419 3.2185 0
M  V30 16 H -0.8647 -1.6147 1.9958 0
M  V30 17 H 0.3093 0.6837 1.5267 0
M  V30 18 H 1.5495 0.4882 0.3111 0
M  V30 19 H -1.2911 -0.6335 0.0909 0
M  V30 20 H 0.0036 -0.839 -1.1174 0
M  V30 21 H -2.612 2.601 -3.036 0
M  V30 22 H -2.089 -0.75 -2.1333 0
M  V30 23 H -2.8236 0.3595 -3.2257 0
M  V30 24 H -0.6527 3.1196 -1.1318 0
M  V30 END ATOM
M  V30 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 9 10
M  V30 10 1 9 11
M  V30 11 1 10 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 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=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446124

>  <DATABASE_ID>
DB02381

>  <SMILES>
N[C@@H](CCNC(=N)NO)C(O)=O

$$$$
DB01745
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.4477 -0.8845 -2.4138 0
M  V30 2 O 0.0039 -0.8908 -2.498 0
M  V30 3 O 2.2802 -1.2469 -3.5388 0
M  V30 4 N 1.9446 0.6404 -1.9175 0
M  V30 5 C 1.9495 -1.8835 -1.0346 0
M  V30 6 C 0.9713 1.4279 -1.106 0 CFG=2
M  V30 7 C 1.0036 -2.2957 -0.0914 0
M  V30 8 C 3.284 -2.2758 -0.9256 0
M  V30 9 C 0.1997 2.327 -2.0859 0
M  V30 10 C 1.7264 2.299 -0.0944 0
M  V30 11 C 1.3945 -3.098 0.9915 0
M  V30 12 C 3.6802 -3.0732 0.149 0
M  V30 13 O 0.7528 2.6841 -3.1337 0
M  V30 14 N -1.0909 2.7226 -1.766 0
M  V30 15 C 2.2786 1.4715 1.0438 0
M  V30 16 C 2.7492 -3.4902 1.1151 0
M  V30 17 C 0.4662 -3.5269 1.9532 0
M  V30 18 C -1.8226 2.384 -0.5478 0
M  V30 19 C -1.8831 3.4345 -2.7633 0
M  V30 20 C 1.4382 1.0626 2.0894 0
M  V30 21 C 3.614 1.0513 1.0416 0
M  V30 22 C 3.1336 -4.2968 2.1982 0
M  V30 23 C 0.8641 -4.3364 3.0186 0
M  V30 24 C -3.0138 1.4973 -0.8892 0
M  V30 25 C -3.0876 2.5889 -3.1715 0
M  V30 26 C 1.9162 0.226 3.1044 0
M  V30 27 C 4.1006 0.2368 2.0649 0
M  V30 28 C 2.1963 -4.719 3.1426 0
M  V30 29 C -3.9138 2.1624 -1.9465 0
M  V30 30 C 0.9808 -0.2208 4.1781 0
M  V30 31 C 3.2541 -0.1796 3.0937 0
M  V30 32 C -5.045 1.2288 -2.3423 0
M  V30 33 N -0.0852 0.4717 4.4208 0
M  V30 34 N 1.2285 -1.3539 4.8851 0
M  V30 35 O -5.2776 0.1485 -1.8173 0
M  V30 36 O -5.8045 1.7931 -3.3236 0
M  V30 37 C -6.9036 0.9849 -3.7466 0
M  V30 38 H 2.3413 1.166 -2.7044 0
M  V30 39 H 0.2945 0.7427 -0.5901 0
M  V30 40 H -0.0365 -1.9954 -0.1991 0
M  V30 41 H 4.0149 -1.964 -1.6681 0
M  V30 42 H 1.066 3.0694 0.3241 0
M  V30 43 H 2.5412 2.8472 -0.5857 0
M  V30 44 H 4.7236 -3.3713 0.2245 0
M  V30 45 H -0.5799 -3.237 1.8749 0
M  V30 46 H -2.1647 3.3244 -0.0987 0
M  V30 47 H -1.1898 1.8958 0.1928 0
M  V30 48 H -2.211 4.3804 -2.3163 0
M  V30 49 H -1.2906 3.6803 -3.6497 0
M  V30 50 H 0.3973 1.3775 2.1132 0
M  V30 51 H 4.2811 1.3455 0.234 0
M  V30 52 H 4.1685 -4.6145 2.3057 0
M  V30 53 H 0.1292 -4.6713 3.7463 0
M  V30 54 H -3.5903 1.2891 0.02 0
M  V30 55 H -2.6516 0.5307 -1.2638 0
M  V30 56 H -2.7437 1.6956 -3.7095 0
M  V30 57 H -3.7057 3.1604 -3.8735 0
M  V30 58 H 5.1397 -0.0814 2.0547 0
M  V30 59 H 2.5056 -5.3574 3.9663 0
M  V30 60 H -4.377 3.0489 -1.4929 0
M  V30 61 H 3.6558 -0.805 3.8838 0
M  V30 62 H -0.6069 0.0316 5.1801 0
M  V30 63 H 1.9244 -2.0178 4.5671 0
M  V30 64 H 0.6006 -1.6723 5.6075 0
M  V30 65 H -7.4274 1.5172 -4.5453 0
M  V30 66 H -6.5474 0.0291 -4.1432 0
M  V30 67 H -7.6025 0.8267 -2.9193 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 1 11 16
M  V30 16 2 11 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 2 16 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 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 26 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 36 37
M  V30 37 1 12 16
M  V30 38 2 23 28
M  V30 39 1 25 29
M  V30 40 1 27 31
M  V30 41 1 4 38
M  V30 42 1 6 39
M  V30 43 1 7 40
M  V30 44 1 8 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 12 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 20 50
M  V30 54 1 21 51
M  V30 55 1 22 52
M  V30 56 1 23 53
M  V30 57 1 24 54
M  V30 58 1 24 55
M  V30 59 1 25 56
M  V30 60 1 25 57
M  V30 61 1 27 58
M  V30 62 1 28 59
M  V30 63 1 29 60
M  V30 64 1 31 61
M  V30 65 1 33 62
M  V30 66 1 34 63
M  V30 67 1 34 64
M  V30 68 1 37 65
M  V30 69 1 37 66
M  V30 70 1 37 67
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
>  <Molecule Name>
446605

>  <DATABASE_ID>
DB01745

>  <SMILES>
COC(=O)C1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

$$$$
DB01818
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.5199 -2.1131 0.8936 0
M  V30 2 O 3.3858 -1.6184 1.9368 0
M  V30 3 O 2.8392 -1.9571 -0.5069 0
M  V30 4 O 1.0447 -1.4996 1.1485 0
M  V30 5 O 2.2677 -3.6823 1.1393 0
M  V30 6 C 0.7275 -0.2276 0.5787 0 CFG=2
M  V30 7 C -0.2674 0.4627 1.5157 0 CFG=1
M  V30 8 C 0.1074 -0.393 -0.8186 0 CFG=1
M  V30 9 O 0.343 0.7413 2.7855 0
M  V30 10 C -0.7502 1.7817 0.8803 0 CFG=1
M  V30 11 O -0.9554 -1.3532 -0.7184 0
M  V30 12 C -0.385 0.9814 -1.3255 0 CFG=2
M  V30 13 O -1.3291 1.5428 -0.3978 0
M  V30 14 O -1.7221 2.3951 1.7185 0
M  V30 15 C -1.0956 0.8852 -2.6793 0
M  V30 16 O -2.2662 0.0736 -2.5571 0
M  V30 17 H 1.5963 -3.9906 0.4982 0
M  V30 18 H 1.6397 0.3817 0.5244 0
M  V30 19 H -1.1233 -0.1915 1.7225 0
M  V30 20 H 0.8334 -0.8094 -1.5223 0
M  V30 21 H 0.6821 -0.1082 3.1282 0
M  V30 22 H 0.0765 2.4961 0.788 0
M  V30 23 H -1.5532 -1.213 -1.486 0
M  V30 24 H 0.4641 1.6692 -1.4267 0
M  V30 25 H -1.5387 2.0704 2.6195 0
M  V30 26 H -1.415 1.8742 -3.0238 0
M  V30 27 H -0.4444 0.441 -3.4376 0
M  V30 28 H -2.8372 0.5498 -1.9168 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 15 16
M  V30 16 1 12 13
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 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 14 25
M  V30 26 1 15 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=(5 6 7 8 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444635

>  <DATABASE_ID>
DB01818

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

$$$$
DB02055
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 -2.3195 0.4795 -0.4795 0
M  V30 2 O -3.5181 0.7019 0.2986 0
M  V30 3 O -2.2118 0.9066 -1.8567 0
M  V30 4 N -1.0586 1.1733 0.383 0
M  V30 5 C -1.9334 -1.2521 -0.4001 0
M  V30 6 C 0.3208 0.9694 -0.0568 0
M  V30 7 C -1.3386 -1.8848 -1.4957 0
M  V30 8 C -2.2626 -1.9743 0.7513 0
M  V30 9 C 1.1849 2.1057 0.4857 0
M  V30 10 C -1.0485 -3.2472 -1.4254 0
M  V30 11 C -1.9695 -3.3364 0.813 0
M  V30 12 C 2.6445 1.9447 0.0636 0
M  V30 13 C -1.3608 -3.9698 -0.2721 0
M  V30 14 C 3.5081 3.0741 0.6024 0
M  V30 15 H -1.2499 1.2762 1.3778 0
M  V30 16 H 0.3806 0.9531 -1.1497 0
M  V30 17 H 0.6838 0.0112 0.3296 0
M  V30 18 H -1.1038 -1.3289 -2.4009 0
M  V30 19 H -2.7503 -1.4873 1.5927 0
M  V30 20 H 1.1172 2.1314 1.5808 0
M  V30 21 H 0.7981 3.0672 0.1246 0
M  V30 22 H -0.5862 -3.7491 -2.2721 0
M  V30 23 H -2.2226 -3.9079 1.7029 0
M  V30 24 H 3.0345 0.9878 0.4294 0
M  V30 25 H 2.7162 1.9278 -1.03 0
M  V30 26 H -1.1384 -5.0334 -0.223 0
M  V30 27 H 4.5478 2.939 0.2885 0
M  V30 28 H 3.1637 4.0439 0.2291 0
M  V30 29 H 3.4841 3.0987 1.6967 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 2 10 13
M  V30 13 1 12 14
M  V30 14 1 11 13
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
19241

>  <DATABASE_ID>
DB02055

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

$$$$
DB01981
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 S -1.5726 -1.8211 2.1525 0
M  V30 2 O -2.3744 -2.2968 1.0503 0
M  V30 3 O -2.1517 -1.4228 3.4143 0
M  V30 4 O -0.6023 -0.6262 1.6488 0
M  V30 5 O -0.5138 -2.9743 2.5216 0
M  V30 6 C -0.1279 -0.644 0.3021 0 CFG=1
M  V30 7 C -1.2154 -0.181 -0.7054 0 CFG=2
M  V30 8 C 1.1142 0.2588 0.2218 0 CFG=1
M  V30 9 O -0.707 0.3854 -1.9099 0
M  V30 10 O -2.0681 0.7856 -0.1018 0
M  V30 11 O 2.0106 -0.3344 -0.7561 0
M  V30 12 C 0.7604 1.6286 -0.3534 0 CFG=2
M  V30 13 C 0.4863 1.1778 -1.7773 0 CFG=1
M  V30 14 C 1.6907 0.2692 -2.0313 0
M  V30 15 O 1.8674 2.5315 -0.3167 0
M  V30 16 H -0.2803 -2.8614 3.4662 0
M  V30 17 H 0.182 -1.6648 0.0408 0
M  V30 18 H -1.842 -1.0312 -0.99 0
M  V30 19 H 1.6522 0.322 1.1728 0
M  V30 20 H -2.8871 0.7644 -0.6274 0
M  V30 21 H -0.0804 2.1113 0.1486 0
M  V30 22 H 0.4494 1.9877 -2.511 0
M  V30 23 H 2.5699 0.836 -2.3538 0
M  V30 24 H 1.4848 -0.5274 -2.7519 0
M  V30 25 H 2.1305 2.6364 0.6142 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 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 5 16
M  V30 18 1 6 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 13 22
M  V30 24 1 14 23
M  V30 25 1 14 24
M  V30 26 1 15 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446806

>  <DATABASE_ID>
DB01981

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

$$$$
DB02151
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 -2.2885 1.062 -2.1249 0
M  V30 2 C -1.7631 0.0772 -0.6796 0
M  V30 3 C -1.3363 0.2318 -3.4206 0
M  V30 4 C -0.3529 0.444 -0.2267 0
M  V30 5 C 0.1262 -0.4183 0.9421 0 CFG=1
M  V30 6 P 1.8297 -0.0333 1.427 0
M  V30 7 N -0.7028 -0.2118 2.1515 0
M  V30 8 O 2.1563 1.3799 1.7748 0
M  V30 9 O 2.1475 -1.022 2.6524 0
M  V30 10 O 2.7841 -0.6295 0.2892 0
M  V30 11 H -1.8387 -0.9871 -0.9246 0
M  V30 12 H -2.4828 0.2798 0.12 0
M  V30 13 H -1.619 0.648 -4.3913 0
M  V30 14 H -1.5531 -0.8393 -3.4287 0
M  V30 15 H -0.2651 0.3922 -3.28 0
M  V30 16 H -0.3085 1.5039 0.0559 0
M  V30 17 H 0.3599 0.3164 -1.0493 0
M  V30 18 H 0.0791 -1.4781 0.669 0
M  V30 19 H -0.2925 -0.7675 2.9091 0
M  V30 20 H -0.6023 0.7607 2.4556 0
M  V30 21 H 2.9685 -0.7872 3.123 0
M  V30 22 H 3.7088 -0.331 0.3707 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 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 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 3 15
M  V30 15 1 4 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 9 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
>  <Molecule Name>
444719

>  <DATABASE_ID>
DB02151

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

$$$$
DB02132
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 -6.2221 1.3249 2.4854 0
M  V30 2 C -4.65 0.3699 2.0516 0
M  V30 3 C -3.7565 0.0171 3.0571 0
M  V30 4 C -4.3979 0.0178 0.7264 0
M  V30 5 C -2.6025 -0.6862 2.7244 0
M  V30 6 C -3.2355 -0.6881 0.4029 0
M  V30 7 F -1.7653 -1.0379 3.7102 0
M  V30 8 C -2.3144 -1.0402 1.4018 0
M  V30 9 C -1.0487 -1.8005 1.0719 0
M  V30 10 N -0.1449 -1.046 0.2065 0
M  V30 11 C 0.6968 -0.1229 0.8091 0
M  V30 12 C -0.1797 -1.3117 -1.1527 0
M  V30 13 O 0.7173 0.0444 2.0303 0
M  V30 14 N 1.5216 0.6225 -0.0277 0
M  V30 15 O -0.9522 -2.1098 -1.6793 0
M  V30 16 C 0.7767 -0.5824 -1.9997 0
M  V30 17 C 1.6232 0.3634 -1.4211 0
M  V30 18 C 2.3614 1.6366 0.619 0
M  V30 19 C 0.8296 -0.863 -3.3752 0
M  V30 20 C 2.5525 1.0122 -2.2506 0
M  V30 21 C 3.6825 1.0422 1.0784 0
M  V30 22 C 1.7455 -0.2007 -4.1879 0
M  V30 23 C 2.6063 0.7309 -3.6199 0
M  V30 24 O 4.2453 0.0565 0.6284 0
M  V30 25 O 4.2759 1.7831 2.038 0
M  V30 26 Cl 3.7513 1.547 -4.6124 0
M  V30 27 H -3.9393 0.2747 4.0952 0
M  V30 28 H -5.0991 0.2831 -0.0612 0
M  V30 29 H -3.0603 -0.9675 -0.6344 0
M  V30 30 H -1.3304 -2.7493 0.5992 0
M  V30 31 H -0.5125 -2.0703 1.9898 0
M  V30 32 H 1.8404 2.0229 1.5032 0
M  V30 33 H 2.5367 2.4917 -0.0386 0
M  V30 34 H 0.1617 -1.6033 -3.8129 0
M  V30 35 H 3.2644 1.7325 -1.8615 0
M  V30 36 H 1.7873 -0.4214 -5.2514 0
M  V30 37 H 5.0975 1.2908 2.2495 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 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 23 26
M  V30 26 1 6 8
M  V30 27 2 16 17
M  V30 28 1 22 23
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 9 30
M  V30 33 1 9 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 22 36
M  V30 39 1 25 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5724

>  <DATABASE_ID>
DB02132

>  <SMILES>
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2

$$$$
DB01788
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 N 0.0779 0.0779 1.1695 0
M  V30 2 C 1.0213 0.5773 0.3298 0
M  V30 3 C -0.9717 -0.5197 0.7062 0
M  V30 4 N 2.0294 1.1546 0.879 0
M  V30 5 C 0.7996 0.4107 -1.112 0
M  V30 6 N -1.2712 -0.726 -0.617 0
M  V30 7 C -1.9952 -1.0599 1.6671 0
M  V30 8 C -0.429 -0.2837 -1.4872 0
M  V30 9 C 1.6578 0.8602 -2.0359 0
M  V30 10 H 1.8549 1.088 1.8892 0
M  V30 11 H -1.6974 -0.8631 2.7006 0
M  V30 12 H -2.9609 -0.5835 1.4755 0
M  V30 13 H -2.0956 -2.1392 1.5224 0
M  V30 14 H -0.6251 -0.4251 -2.5623 0
M  V30 15 H 2.568 1.3754 -1.7377 0
M  V30 16 H 1.4862 0.7328 -3.0987 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 5 8
M  V30 8 2 5 9
M  V30 9 2 6 8
M  V30 10 1 4 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 9 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4635105

>  <DATABASE_ID>
DB01788

>  <SMILES>
CC1=NC(=N)C(=C)C=N1

$$$$
DB02259
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 -7.9031 -1.258 -0.5869 0
M  V30 2 C -6.5305 -0.3182 0.3217 0
M  V30 3 C -6.8409 0.6748 1.256 0
M  V30 4 C -5.2013 -0.633 0.0408 0
M  V30 5 O -8.1426 0.9959 1.5351 0
M  V30 6 C -5.8101 1.3478 1.9181 0
M  V30 7 C -4.1715 0.0591 0.6902 0
M  V30 8 Br -6.1706 2.6958 3.203 0
M  V30 9 C -4.4754 1.0378 1.6448 0
M  V30 10 C -2.7678 -0.3127 0.3836 0
M  V30 11 O -2.5132 -1.4966 0.1829 0
M  V30 12 C -1.7366 0.7103 0.3579 0
M  V30 13 C -0.407 0.5862 0.8737 0
M  V30 14 C -1.8014 1.9709 -0.2222 0
M  V30 15 C 0.2205 1.7972 0.6171 0
M  V30 16 C 0.3213 -0.4174 1.5424 0
M  V30 17 O -0.6222 2.633 -0.0409 0
M  V30 18 C -2.8207 2.7167 -1.011 0
M  V30 19 C 1.5298 2.1011 0.9763 0
M  V30 20 C 1.6458 -0.1568 1.9188 0
M  V30 21 C -2.9846 2.1363 -2.4066 0
M  V30 22 C 2.2351 1.0788 1.6244 0
M  V30 23 S 3.9209 1.3862 2.1086 0
M  V30 24 O 4.2923 0.4014 3.1011 0
M  V30 25 O 4.0418 2.8039 2.3761 0
M  V30 26 N 4.7796 1.1022 0.6822 0
M  V30 27 C 4.6181 -0.1342 5.0E-4 0
M  V30 28 C 4.9974 -1.3376 0.5978 0
M  V30 29 C 4.0427 -0.1327 -1.2728 0
M  V30 30 C 4.8007 -2.5453 -0.0747 0
M  V30 31 C 3.8431 -1.3372 -1.9512 0
M  V30 32 C 4.2322 -2.5381 -1.3514 0
M  V30 33 S 3.9579 -4.0722 -2.1899 0
M  V30 34 O 3.7449 -5.1123 -1.2118 0
M  V30 35 O 3.0626 -3.8535 -3.3016 0
M  V30 36 N 5.4646 -4.3685 -2.8673 0
M  V30 37 H -4.959 -1.4133 -0.6789 0
M  V30 38 H -8.7207 0.415 1.0078 0
M  V30 39 H -3.682 1.5529 2.1822 0
M  V30 40 H -0.1324 -1.3818 1.7598 0
M  V30 41 H -2.5237 3.769 -1.0974 0
M  V30 42 H -3.7846 2.7138 -0.4952 0
M  V30 43 H 1.9625 3.0702 0.7587 0
M  V30 44 H 2.2104 -0.9313 2.4357 0
M  V30 45 H -3.7199 2.7159 -2.9736 0
M  V30 46 H -3.3289 1.0976 -2.3706 0
M  V30 47 H -2.0377 2.1571 -2.9567 0
M  V30 48 H 4.8843 1.9489 0.1255 0
M  V30 49 H 5.453 -1.3465 1.5858 0
M  V30 50 H 3.7321 0.7965 -1.7429 0
M  V30 51 H 5.0921 -3.4798 0.3999 0
M  V30 52 H 3.3839 -1.3308 -2.9374 0
M  V30 53 H 5.39 -4.3763 -3.885 0
M  V30 54 H 5.8554 -5.2273 -2.4786 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 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 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 18 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 2 23 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 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 7 9
M  V30 37 1 15 17
M  V30 38 1 20 22
M  V30 39 1 31 32
M  V30 40 1 4 37
M  V30 41 1 5 38
M  V30 42 1 9 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 49 1 21 46
M  V30 50 1 21 47
M  V30 51 1 26 48
M  V30 52 1 28 49
M  V30 53 1 29 50
M  V30 54 1 30 51
M  V30 55 1 31 52
M  V30 56 1 36 53
M  V30 57 1 36 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448661

>  <DATABASE_ID>
DB02259

>  <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(N)(=O)=O

$$$$
DB02088
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 -2.3716 -0.5529 -0.9481 0
M  V30 2 O -2.1084 -1.9706 -1.3331 0
M  V30 3 O -3.8479 -0.3839 -0.336 0
M  V30 4 O -2.4445 0.4284 -2.2103 0
M  V30 5 C -1.2663 0.219 0.2648 0 CFG=1
M  V30 6 N -1.5178 -0.4762 1.5495 0
M  V30 7 C 0.2053 0.1237 -0.1447 0
M  V30 8 C 1.1465 0.8329 0.8333 0
M  V30 9 C 2.5956 0.888 0.3431 0
M  V30 10 C 3.2538 -0.4792 0.241 0
M  V30 11 H -4.5132 -0.92 -0.8053 0
M  V30 12 H -2.8783 0.0255 -2.9847 0
M  V30 13 H -1.5586 1.2687 0.3773 0
M  V30 14 H -2.5251 -0.4323 1.7327 0
M  V30 15 H -1.3124 -1.4707 1.4267 0
M  V30 16 H 0.4861 -0.9314 -0.2447 0
M  V30 17 H 0.317 0.565 -1.1428 0
M  V30 18 H 1.115 0.3413 1.8129 0
M  V30 19 H 0.7973 1.8621 0.9836 0
M  V30 20 H 2.6416 1.3889 -0.6308 0
M  V30 21 H 3.1753 1.5022 1.0426 0
M  V30 22 H 4.3112 -0.3681 -0.0195 0
M  V30 23 H 3.1941 -1.0164 1.1929 0
M  V30 24 H 2.7852 -1.0933 -0.5335 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 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 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 10 24
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
>  <Molecule Name>
444720

>  <DATABASE_ID>
DB02088

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

$$$$
DB02272
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 -2.8882 0.0 1.8727 0
M  V30 2 C -2.3178 -0.9284 1.3234 0
M  V30 3 O -3.0095 -2.0476 1.0133 0
M  V30 4 C -0.8511 -1.0518 0.9839 0
M  V30 5 C -0.2325 0.2511 0.5705 0
M  V30 6 C 0.1571 1.2864 1.4113 0
M  V30 7 C 0.0743 0.666 -0.7713 0
M  V30 8 N 0.6794 2.2878 0.6305 0
M  V30 9 C 0.052 1.4577 2.8859 0
M  V30 10 C 0.6381 1.9233 -0.6838 0
M  V30 11 C -0.1612 -0.095 -2.0403 0
M  V30 12 N 1.3163 1.9596 3.4103 0
M  V30 13 C 1.0199 -0.9914 -2.3963 0
M  V30 14 C 0.7543 -1.7491 -3.664 0
M  V30 15 O -0.2572 -1.7313 -4.3433 0
M  V30 16 O 1.802 -2.5193 -4.019 0
M  V30 17 H -3.9266 -1.8343 1.2872 0
M  V30 18 H -0.7369 -1.7848 0.1777 0
M  V30 19 H -0.3347 -1.4578 1.8608 0
M  V30 20 H 1.0545 3.1516 1.003 0
M  V30 21 H -0.7491 2.1675 3.1183 0
M  V30 22 H -0.1918 0.5088 3.374 0
M  V30 23 H 1.01 2.5911 -1.4493 0
M  V30 24 H -0.349 0.6137 -2.8576 0
M  V30 25 H -1.0774 -0.6914 -1.9469 0
M  V30 26 H 2.0355 1.2628 3.2182 0
M  V30 27 H 1.2441 2.0147 4.4247 0
M  V30 28 H 1.9229 -0.3864 -2.5374 0
M  V30 29 H 1.2045 -1.7152 -1.5945 0
M  V30 30 H 1.5094 -2.9542 -4.8473 0
M  V30 END ATOM
M  V30 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 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 8 10
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 16 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1021

>  <DATABASE_ID>
DB02272

>  <SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

$$$$
DB02283
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 S 2.8937 -1.2853 1.0442 0
M  V30 2 O 3.4578 -1.3231 2.3737 0
M  V30 3 O 2.1841 -2.4061 0.4712 0
M  V30 4 O 4.0901 -0.9581 0.0094 0
M  V30 5 C 1.9699 0.2221 0.8338 0
M  V30 6 C 0.7 0.1813 1.664 0
M  V30 7 N -0.3892 -0.4712 0.9548 0
M  V30 8 C -1.1566 0.0972 -0.0438 0
M  V30 9 C -1.0677 1.4404 -0.4258 0
M  V30 10 C -2.0932 -0.7039 -0.7127 0
M  V30 11 C -1.8747 1.9625 -1.4439 0
M  V30 12 C -2.9025 -0.19 -1.7309 0
M  V30 13 C -2.7917 1.1462 -2.0978 0
M  V30 14 H 4.0886 -1.6564 -0.681 0
M  V30 15 H 2.6218 1.0288 1.1851 0
M  V30 16 H 1.7776 0.354 -0.2346 0
M  V30 17 H 0.8648 -0.351 2.6079 0
M  V30 18 H 0.4021 1.1971 1.9478 0
M  V30 19 H -0.5222 -1.4641 1.1308 0
M  V30 20 H -0.3731 2.1163 0.0617 0
M  V30 21 H -2.2014 -1.7522 -0.4446 0
M  V30 22 H -1.7866 3.0098 -1.7204 0
M  V30 23 H -3.6179 -0.8364 -2.2319 0
M  V30 24 H -3.4198 1.5507 -2.8867 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 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446854

>  <DATABASE_ID>
DB02283

>  <SMILES>
OS(=O)(=O)CCNC1=CC=CC=C1

$$$$
DB02046
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 P -3.6884 0.881 -2.3241 0
M  V30 2 O -3.8287 2.3647 -2.4354 0
M  V30 3 O -5.1248 0.1677 -2.2535 0
M  V30 4 O -3.1109 0.248 -3.6783 0
M  V30 5 C -2.7224 0.2221 -0.947 0 CFG=1
M  V30 6 N -1.3213 0.6308 -1.0969 0
M  V30 7 C -3.3168 0.6919 0.3866 0
M  V30 8 C -0.3947 -0.1623 -1.7363 0
M  V30 9 C -2.4984 0.3249 1.587 0
M  V30 10 O -0.664 -1.2646 -2.2054 0
M  V30 11 C 1.0327 0.4224 -1.725 0 CFG=1
M  V30 12 C -2.2287 -0.986 2.0973 0
M  V30 13 C -1.8365 1.2165 2.4085 0
M  V30 14 N 1.5493 0.2494 -0.3697 0
M  V30 15 C 1.929 -0.2824 -2.7528 0
M  V30 16 C -1.3928 -0.8388 3.2056 0
M  V30 17 C -2.6047 -2.2894 1.7124 0
M  V30 18 N -1.1769 0.508 3.3738 0
M  V30 19 C 1.3777 1.2123 0.6054 0
M  V30 20 C 3.3706 0.2613 -2.83 0
M  V30 21 C -0.9099 -1.9261 3.9436 0
M  V30 22 C -2.132 -3.3882 2.44 0
M  V30 23 O 0.799 2.2682 0.3493 0
M  V30 24 C 1.9181 0.8758 1.9109 0
M  V30 25 C 3.4199 1.7354 -3.2342 0
M  V30 26 C 4.184 -0.5735 -3.8229 0
M  V30 27 C -1.2963 -3.2065 3.5389 0
M  V30 28 O 1.8573 1.8289 2.8982 0
M  V30 29 C 2.5215 -0.2596 2.4279 0
M  V30 30 C 2.4332 1.3089 4.0103 0
M  V30 31 C 2.8511 0.0223 3.7772 0
M  V30 32 H -5.7801 0.5811 -2.8452 0
M  V30 33 H -3.4308 0.6927 -4.4827 0
M  V30 34 H -2.7698 -0.8706 -1.005 0
M  V30 35 H -1.0159 1.5153 -0.6917 0
M  V30 36 H -3.4387 1.7829 0.3597 0
M  V30 37 H -4.3279 0.2815 0.4999 0
M  V30 38 H 0.9525 1.4891 -1.9619 0
M  V30 39 H -1.7583 2.2959 2.3736 0
M  V30 40 H 1.8896 -0.6654 -0.1122 0
M  V30 41 H 1.4599 -0.2096 -3.7432 0
M  V30 42 H 1.9743 -1.3546 -2.5165 0
M  V30 43 H -3.2527 -2.4488 0.8558 0
M  V30 44 H -0.5816 0.9128 4.0832 0
M  V30 45 H 3.8456 0.1598 -1.8463 0
M  V30 46 H -0.2606 -1.785 4.8012 0
M  V30 47 H -2.4217 -4.3924 2.1402 0
M  V30 48 H 2.9681 2.3741 -2.4692 0
M  V30 49 H 2.8921 1.9061 -4.1786 0
M  V30 50 H 4.4556 2.0688 -3.3612 0
M  V30 51 H 4.1949 -1.628 -3.5275 0
M  V30 52 H 3.7666 -0.5079 -4.8335 0
M  V30 53 H 5.2229 -0.2287 -3.8622 0
M  V30 54 H -0.9412 -4.0728 4.0919 0
M  V30 55 H 2.7048 -1.1863 1.9034 0
M  V30 56 H 2.4691 1.9661 4.8685 0
M  V30 57 H 3.3384 -0.6305 4.488 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 2 8 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 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 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 16 18
M  V30 32 1 22 27
M  V30 33 2 30 31
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 7 36
M  V30 39 1 7 37
M  V30 40 1 11 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 15 41
M  V30 44 1 15 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 20 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 29 55
M  V30 58 1 30 56
M  V30 59 1 31 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449500

>  <DATABASE_ID>
DB02046

>  <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)P(O)(O)=O

$$$$
DB02104
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 -1.8862 -2.6729 -4.2479 0
M  V30 2 C -1.8778 -1.9804 -3.0619 0
M  V30 3 C -2.1432 -4.0546 -3.9943 0
M  V30 4 C -0.6867 -1.8684 -2.3354 0
M  V30 5 C -3.0335 -1.3507 -2.5979 0
M  V30 6 O 0.4219 -2.4734 -2.874 0
M  V30 7 C -0.6928 -1.1973 -1.1026 0
M  V30 8 O -4.2515 -1.3639 -3.229 0
M  V30 9 C -3.0144 -0.693 -1.3606 0
M  V30 10 C 1.6829 -1.9485 -2.4749 0
M  V30 11 C -1.8535 -0.5989 -0.5742 0
M  V30 12 C -4.1865 -1.0538 -4.6198 0
M  V30 13 N -1.8473 0.0665 0.6496 0
M  V30 14 C -0.8329 -0.201 1.6759 0
M  V30 15 C -2.9666 0.922 1.0382 0
M  V30 16 C 0.3195 0.7842 1.6972 0
M  V30 17 C 1.303 0.7787 2.7094 0
M  V30 18 C 0.4772 1.7325 0.7009 0
M  V30 19 C 2.3564 1.7739 2.6852 0
M  V30 20 C 1.2514 -0.2585 3.8058 0
M  V30 21 N 1.4851 2.628 0.6418 0
M  V30 22 C 2.4036 2.6538 1.6 0
M  V30 23 C 3.3898 2.0015 3.6174 0
M  V30 24 N 3.3472 3.566 1.4388 0
M  V30 25 N 4.3626 2.9034 3.4445 0
M  V30 26 N 3.5131 1.31 4.8123 0
M  V30 27 C 4.2998 3.6505 2.3519 0
M  V30 28 N 5.2801 4.579 2.1609 0
M  V30 29 H -1.3475 -4.5081 -3.3936 0
M  V30 30 H -2.173 -4.5704 -4.9588 0
M  V30 31 H -3.1146 -4.1948 -3.5068 0
M  V30 32 H 0.2329 -1.1351 -0.5435 0
M  V30 33 H -3.9505 -0.2574 -1.0226 0
M  V30 34 H 1.7072 -0.8552 -2.5429 0
M  V30 35 H 2.4398 -2.3419 -3.1603 0
M  V30 36 H 1.9409 -2.2867 -1.4664 0
M  V30 37 H -3.3828 -0.3481 -4.8595 0
M  V30 38 H -5.1343 -0.5815 -4.897 0
M  V30 39 H -4.0926 -1.9703 -5.2092 0
M  V30 40 H -1.3264 -0.163 2.6565 0
M  V30 41 H -0.4447 -1.2221 1.5776 0
M  V30 42 H -3.8457 0.3192 1.2897 0
M  V30 43 H -3.2224 1.6274 0.2397 0
M  V30 44 H -2.7178 1.5255 1.9187 0
M  V30 45 H -0.2207 1.8128 -0.1295 0
M  V30 46 H 2.2356 -0.7117 3.9579 0
M  V30 47 H 0.5908 -1.0967 3.5703 0
M  V30 48 H 0.8885 0.1919 4.7344 0
M  V30 49 H 4.3527 1.5856 5.3112 0
M  V30 50 H 2.6849 1.2232 5.3817 0
M  V30 51 H 6.0139 4.6481 2.8427 0
M  V30 52 H 5.2335 5.1425 1.3294 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 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 21 22
M  V30 30 2 25 27
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 7 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 18 45
M  V30 48 1 20 46
M  V30 49 1 20 47
M  V30 50 1 20 48
M  V30 51 1 26 49
M  V30 52 1 26 50
M  V30 53 1 28 51
M  V30 54 1 28 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447815

>  <DATABASE_ID>
DB02104

>  <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)CC1=C(C)C2=C(N)N=C(N)N=C2N=C1

$$$$
DB02479
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 0.482 -4.9894 -5.07 0
M  V30 2 O -0.6934 -4.9192 -5.9061 0
M  V30 3 O 1.7975 -4.6378 -5.5492 0
M  V30 4 N 0.5832 -6.5799 -4.5464 0
M  V30 5 C 0.167 -4.1265 -3.5567 0
M  V30 6 C 1.2406 -3.7121 -2.7639 0
M  V30 7 C -1.1494 -3.8341 -3.186 0
M  V30 8 C 0.9913 -3.0118 -1.5815 0
M  V30 9 C -1.3952 -3.1307 -2.0029 0
M  V30 10 C -0.3243 -2.7087 -1.2022 0
M  V30 11 C -0.5355 -1.9618 0.0673 0
M  V30 12 O 0.271 -2.0664 0.9841 0
M  V30 13 N -1.6388 -1.1359 0.1207 0
M  V30 14 C -1.9816 -0.3883 1.3154 0
M  V30 15 C -1.5286 1.079 1.2502 0 CFG=2
M  V30 16 C 0.0076 1.1878 1.301 0
M  V30 17 C -2.1888 1.8546 2.3964 0
M  V30 18 N 0.4994 2.5503 1.142 0
M  V30 19 C 0.9856 3.3655 2.1454 0
M  V30 20 C 0.5654 3.1984 -0.0667 0
M  V30 21 C 1.3501 4.5743 1.5429 0
M  V30 22 C 1.1335 3.1559 3.5267 0
M  V30 23 C 1.0802 4.4544 0.1529 0
M  V30 24 C 1.8777 5.6069 2.3433 0
M  V30 25 C 1.6596 4.1957 4.2998 0
M  V30 26 C 2.0269 5.4054 3.719 0
M  V30 27 H 1.5201 -6.9446 -4.7214 0
M  V30 28 H -0.159 -7.135 -4.973 0
M  V30 29 H 2.2659 -3.9307 -3.0548 0
M  V30 30 H -1.9843 -4.1568 -3.805 0
M  V30 31 H 1.8255 -2.6964 -0.9565 0
M  V30 32 H -2.4246 -2.9453 -1.7089 0
M  V30 33 H -2.2195 -1.0128 -0.6976 0
M  V30 34 H -1.5652 -0.8856 2.1989 0
M  V30 35 H -3.0736 -0.4404 1.3935 0
M  V30 36 H -1.885 1.5119 0.3059 0
M  V30 37 H 0.4035 0.7814 2.2375 0
M  V30 38 H 0.4669 0.617 0.4862 0
M  V30 39 H -1.836 1.4997 3.3706 0
M  V30 40 H -1.9809 2.9266 2.3256 0
M  V30 41 H -3.2776 1.7367 2.3688 0
M  V30 42 H 0.2418 2.7161 -0.9794 0
M  V30 43 H 0.8516 2.2183 3.9941 0
M  V30 44 H 1.2516 5.2074 -0.6042 0
M  V30 45 H 2.1686 6.5525 1.8959 0
M  V30 46 H 1.7838 4.0543 5.3709 0
M  V30 47 H 2.4351 6.201 4.337 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 1 15 16
M  V30 16 1 15 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 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 9 10
M  V30 27 1 21 23
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 9 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 16 37
M  V30 40 1 16 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 22 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 26 47
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
>  <Molecule Name>
446276

>  <DATABASE_ID>
DB02479

>  <SMILES>
[H]N([H])S(=O)(=O)C1=CC=C(C=C1)C(=O)N([H])C[C@@H](C)CN1C=CC2=CC=CC=C12

$$$$
DB01902
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 2.1118 0.0 0.8599 0
M  V30 2 C 1.2022 -0.3971 0.1475 0
M  V30 3 N -0.1336 -0.2044 0.3435 0
M  V30 4 C 1.4017 -1.1872 -1.111 0
M  V30 5 C -0.8975 -0.7503 -0.6456 0
M  V30 6 C -0.6819 0.531 1.4671 0
M  V30 7 C 3.0E-4 -1.423 -1.6404 0
M  V30 8 O -2.1153 -0.7111 -0.7367 0
M  V30 9 C -0.812 2.0128 1.1513 0
M  V30 10 H 1.908 -2.1292 -0.8816 0
M  V30 11 H 2.006 -0.612 -1.8185 0
M  V30 12 H -0.0252 0.3987 2.3338 0
M  V30 13 H -1.668 0.1223 1.7131 0
M  V30 14 H -0.2353 -2.4899 -1.6913 0
M  V30 15 H -0.1362 -0.9724 -2.6278 0
M  V30 16 H -1.472 2.1754 0.2929 0
M  V30 17 H 0.1623 2.4504 0.9104 0
M  V30 18 H -1.2267 2.5504 2.0095 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 5 7
M  V30 10 1 4 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 9 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16842

>  <DATABASE_ID>
DB01902

>  <SMILES>
CCN1C(=O)CCC1=O

$$$$
DB01856
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1641 1.5454 -2.1641 0
M  V30 2 C -2.4099 0.4937 -1.5977 0
M  V30 3 O -3.4017 0.4116 -0.692 0
M  V30 4 C -1.6982 -0.8127 -1.8081 0
M  V30 5 C -0.9013 -1.2496 -0.5822 0
M  V30 6 C 0.2871 -0.3258 -0.2967 0
M  V30 7 C 1.0959 -0.8195 0.9075 0
M  V30 8 C 2.2899 0.083 1.2177 0
M  V30 9 C 1.8854 1.3991 1.8283 0
M  V30 10 O 0.8014 1.699 2.2977 0
M  V30 11 O 2.9053 2.28 1.8427 0
M  V30 12 H -3.7577 1.3236 -0.6438 0
M  V30 13 H -1.0416 -0.7132 -2.68 0
M  V30 14 H -2.4495 -1.5684 -2.0652 0
M  V30 15 H -0.5323 -2.2683 -0.7523 0
M  V30 16 H -1.5541 -1.2887 0.2982 0
M  V30 17 H -0.0732 0.6918 -0.1102 0
M  V30 18 H 0.9366 -0.2812 -1.1794 0
M  V30 19 H 1.4693 -1.8286 0.6939 0
M  V30 20 H 0.4438 -0.8992 1.7858 0
M  V30 21 H 2.9443 -0.421 1.9376 0
M  V30 22 H 2.8606 0.2738 0.3021 0
M  V30 23 H 2.5231 3.0784 2.2642 0
M  V30 END ATOM
M  V30 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 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 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 11 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
385

>  <DATABASE_ID>
DB01856

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

$$$$
DB02372
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 N -0.4622 -0.5392 1.0787 0
M  V30 2 C -0.6493 -0.6552 -0.2435 0
M  V30 3 C 0.4546 0.3527 1.4951 0
M  V30 4 N -1.6154 -1.5663 -0.6243 0
M  V30 5 C 0.0266 0.1223 -1.166 0
M  V30 6 N 1.1742 1.1463 0.6853 0
M  V30 7 C 0.6523 0.5045 2.9705 0
M  V30 8 C 0.9391 1.0097 -0.6314 0
M  V30 9 C -0.1978 0.029 -2.6383 0
M  V30 10 H -1.4596 -2.115 -1.4554 0
M  V30 11 H -2.0383 -2.0358 0.1671 0
M  V30 12 H -0.0382 1.2586 3.3591 0
M  V30 13 H 0.4651 -0.4436 3.4839 0
M  V30 14 H 1.6774 0.8169 3.192 0
M  V30 15 H 1.528 1.6669 -1.2655 0
M  V30 16 H 0.3942 0.7726 -3.1826 0
M  V30 17 H 0.0924 -0.9603 -3.0058 0
M  V30 18 H -1.2509 0.2093 -2.878 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 1 3 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 8
M  V30 10 1 4 10
M  V30 11 1 4 11
M  V30 12 1 7 12
M  V30 13 1 7 13
M  V30 14 1 7 14
M  V30 15 1 8 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
>  <Molecule Name>
445779

>  <DATABASE_ID>
DB02372

>  <SMILES>
CC1=CN=C(C)N=C1N

$$$$
DB01748
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.3422 -1.2109 -4.8506 0
M  V30 2 O 2.603 -0.2636 -5.9083 0
M  V30 3 O 3.3475 -2.124 -4.3594 0
M  V30 4 N 1.0729 -2.1694 -5.3874 0
M  V30 5 C 1.6046 -0.3669 -3.4807 0
M  V30 6 C 0.9299 0.8376 -3.6956 0
M  V30 7 C 1.7489 -0.883 -2.1891 0
M  V30 8 C 0.371 1.5153 -2.6093 0
M  V30 9 C 1.1883 -0.2015 -1.1042 0
M  V30 10 C 0.4842 0.9937 -1.3119 0
M  V30 11 C -0.128 1.7604 -0.1903 0
M  V30 12 O -0.3079 2.9684 -0.2954 0
M  V30 13 N -0.4956 1.0395 0.9219 0
M  V30 14 C -1.0925 1.6945 2.0618 0
M  V30 15 C -1.2966 0.7169 3.1874 0
M  V30 16 C -2.5013 0.0099 3.3075 0
M  V30 17 C -0.2641 0.4613 4.101 0
M  V30 18 C -2.6757 -0.9206 4.333 0
M  V30 19 C -0.4406 -0.4695 5.1256 0
M  V30 20 C -1.6463 -1.1588 5.242 0
M  V30 21 H 1.3225 -3.1548 -5.2979 0
M  V30 22 H 0.813 -1.8975 -6.3362 0
M  V30 23 H 0.8386 1.2558 -4.6958 0
M  V30 24 H 2.3023 -1.8044 -2.0186 0
M  V30 25 H -0.1532 2.4556 -2.7746 0
M  V30 26 H 1.3381 -0.601 -0.1051 0
M  V30 27 H -0.4365 0.0317 0.9351 0
M  V30 28 H -0.4465 2.5223 2.3778 0
M  V30 29 H -2.0465 2.1357 1.7495 0
M  V30 30 H -3.3118 0.1829 2.6024 0
M  V30 31 H 0.6836 0.9896 4.0179 0
M  V30 32 H -3.6154 -1.4596 4.4234 0
M  V30 33 H 0.3626 -0.6567 5.8337 0
M  V30 34 H -1.7838 -1.8823 6.0415 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 2 17 19
M  V30 19 2 18 20
M  V30 20 1 9 10
M  V30 21 1 19 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 16 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4347

>  <DATABASE_ID>
DB01748

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

$$$$
DB02347
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 P 0.3201 3.7665 3.0444 0
M  V30 2 O -0.9146 3.5705 3.861 0
M  V30 3 O 0.0333 4.6865 1.7605 0
M  V30 4 O 1.3921 4.6751 3.8195 0
M  V30 5 C 1.2059 2.3325 2.4543 0
M  V30 6 O 0.2904 1.619 1.6196 0
M  V30 7 C 0.7999 0.4971 1.0682 0
M  V30 8 N 2.0579 0.1229 1.2821 0
M  V30 9 C 0.0988 -0.3827 0.2154 0
M  V30 10 O 2.2093 -1.0432 0.5596 0
M  V30 11 C 1.0441 -1.3515 -0.088 0
M  V30 12 C -1.3272 -0.261 -0.2092 0
M  V30 13 C 1.0596 -2.6202 -0.9118 0
M  V30 14 C -1.5386 0.6891 -1.401 0 CFG=2
M  V30 15 C 2.4944 -3.169 -1.0706 0
M  V30 16 C 0.5051 -2.357 -2.3226 0
M  V30 17 C 0.2092 -3.6967 -0.215 0
M  V30 18 N -1.4422 2.1228 -1.0416 0
M  V30 19 C -2.9277 0.4111 -1.9785 0
M  V30 20 O -3.9771 0.9402 -1.6442 0
M  V30 21 O -2.9242 -0.5621 -2.9125 0
M  V30 22 H -0.6143 5.3939 1.9349 0
M  V30 23 H 0.9776 5.3931 4.333 0
M  V30 24 H 2.0814 2.6613 1.883 0
M  V30 25 H 1.5117 1.7218 3.3111 0
M  V30 26 H -1.9312 0.0755 0.6451 0
M  V30 27 H -1.7178 -1.2566 -0.4503 0
M  V30 28 H -0.7996 0.5041 -2.189 0
M  V30 29 H 2.9388 -3.4236 -0.101 0
M  V30 30 H 2.5058 -4.0786 -1.6825 0
M  V30 31 H 3.1506 -2.4359 -1.5548 0
M  V30 32 H -0.554 -2.0847 -2.3025 0
M  V30 33 H 0.5913 -3.2489 -2.9542 0
M  V30 34 H 1.0474 -1.5432 -2.8183 0
M  V30 35 H 0.221 -4.6366 -0.7787 0
M  V30 36 H 0.5846 -3.9073 0.7935 0
M  V30 37 H -0.8369 -3.3883 -0.1145 0
M  V30 38 H -2.2507 2.3713 -0.4658 0
M  V30 39 H -0.6247 2.2803 -0.451 0
M  V30 40 H -3.86 -0.6076 -3.2028 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 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 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 10 11
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 5 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447249

>  <DATABASE_ID>
DB02347

>  <SMILES>
CC(C)(C)C1=C(C[C@H](N)C(O)=O)C(OCP(O)(O)=O)=NO1

$$$$
DB02022
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 -0.1545 -3.2498 0.4637 0
M  V30 2 C -0.1146 -2.0336 1.2038 0
M  V30 3 C -0.0213 -0.8385 0.3115 0
M  V30 4 C -0.1388 0.4548 0.7896 0
M  V30 5 C 0.2501 -0.9354 -1.039 0
M  V30 6 N 0.0172 1.538 0.0136 0
M  V30 7 N -0.3734 0.7312 2.1248 0
M  V30 8 N 0.3935 0.1222 -1.8609 0
M  V30 9 C 0.265 1.3298 -1.2916 0
M  V30 10 C 0.4604 2.5318 -2.1606 0
M  V30 11 H -0.1724 -3.9725 1.1143 0
M  V30 12 H 0.7563 -2.0686 1.8666 0
M  V30 13 H -1.0287 -1.9893 1.8046 0
M  V30 14 H 0.3739 -1.9015 -1.522 0
M  V30 15 H -0.3793 1.7306 2.2997 0
M  V30 16 H -1.0792 0.1962 2.607 0
M  V30 17 H -0.131 3.3749 -1.7909 0
M  V30 18 H 0.1486 2.3196 -3.1878 0
M  V30 19 H 1.5166 2.8162 -2.1639 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 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 1 8 9
M  V30 11 1 1 11
M  V30 12 1 2 12
M  V30 13 1 2 13
M  V30 14 1 5 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 10 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
777

>  <DATABASE_ID>
DB02022

>  <SMILES>
CC1=NC=C(CO)C(N)=N1

$$$$
DB02429
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 3.7375 -2.1112 -3.4121 0
M  V30 2 O 3.0353 -1.8444 -4.6454 0
M  V30 3 O 5.1681 -1.9652 -3.2847 0
M  V30 4 N 3.3963 -3.7084 -3.0241 0
M  V30 5 C 2.943 -1.2401 -2.0916 0
M  V30 6 C 3.6472 -0.9851 -0.912 0
M  V30 7 C 1.6378 -0.767 -2.2596 0
M  V30 8 C 3.027 -0.2741 0.1182 0
M  V30 9 C 1.0204 -0.0555 -1.2259 0
M  V30 10 C 1.7081 0.1814 -0.0267 0
M  V30 11 C 1.0977 0.9375 1.1029 0
M  V30 12 O 1.8102 1.5326 1.9034 0
M  V30 13 N -0.274 0.8975 1.204 0
M  V30 14 C -0.9532 1.6017 2.2655 0
M  V30 15 C -2.4464 1.5136 2.0912 0
M  V30 16 C -3.121 2.4414 1.2813 0
M  V30 17 C -3.1736 0.4752 2.6947 0
M  V30 18 C -4.5004 2.3422 1.094 0
M  V30 19 C -4.553 0.3785 2.5056 0
M  V30 20 C -5.2033 1.313 1.7086 0
M  V30 21 F -6.5268 1.2171 1.526 0
M  V30 22 H 4.265 -4.2103 -2.836 0
M  V30 23 H 2.8322 -4.1301 -3.7626 0
M  V30 24 H 4.6721 -1.3284 -0.7883 0
M  V30 25 H 1.1017 -0.9378 -3.1912 0
M  V30 26 H 3.5755 -0.0721 1.0374 0
M  V30 27 H 0.0183 0.3318 -1.3873 0
M  V30 28 H -0.8237 0.3066 0.5972 0
M  V30 29 H -0.6458 1.1663 3.2238 0
M  V30 30 H -0.6242 2.6478 2.2701 0
M  V30 31 H -2.5725 3.2459 0.7949 0
M  V30 32 H -2.6679 -0.2611 3.3163 0
M  V30 33 H -5.0298 3.0588 0.474 0
M  V30 34 H -5.1234 -0.4177 2.9731 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 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 10
M  V30 22 1 19 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 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446237

>  <DATABASE_ID>
DB02429

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

$$$$
DB02292
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 2.2909 3.4379 -3.6018 0
M  V30 2 O 0.995 3.3884 -4.2406 0
M  V30 3 O 3.2441 4.4766 -3.9201 0
M  V30 4 O 2.1308 3.3541 -1.9813 0
M  V30 5 N 3.0612 2.0104 -4.047 0
M  V30 6 C 1.428 2.318 -1.4311 0
M  V30 7 C 2.1234 1.3357 -0.7397 0
M  V30 8 C 0.0376 2.2834 -1.4849 0
M  V30 9 C 1.4085 0.2958 -0.1426 0
M  V30 10 C -0.6614 1.23 -0.8795 0
M  V30 11 O 2.1748 -0.6567 0.5506 0
M  V30 12 C 0.0169 0.2047 -0.2058 0
M  V30 13 C 1.5858 -1.7012 1.243 0
M  V30 14 C -0.6389 -0.9378 0.4481 0
M  V30 15 O 2.2634 -2.489 1.8937 0
M  V30 16 C 0.1097 -1.821 1.1451 0
M  V30 17 C -2.1384 -1.129 0.3832 0
M  V30 18 C -0.5253 -2.9743 1.8889 0
M  V30 19 C -2.8521 -0.8259 1.7056 0
M  V30 20 C -1.4562 -2.5665 3.0442 0
M  V30 21 C -2.0816 -1.1687 2.9852 0
M  V30 22 H 3.9587 2.2503 -4.4696 0
M  V30 23 H 2.4529 1.5013 -4.6888 0
M  V30 24 H 3.2059 1.3719 -0.6617 0
M  V30 25 H -0.5158 3.0713 -1.9916 0
M  V30 26 H -1.7451 1.2516 -0.9454 0
M  V30 27 H -2.354 -2.1672 0.0967 0
M  V30 28 H -2.6093 -0.5555 -0.4203 0
M  V30 29 H 0.226 -3.6672 2.2857 0
M  V30 30 H -1.088 -3.5884 1.1733 0
M  V30 31 H -3.8121 -1.3572 1.7106 0
M  V30 32 H -3.098 0.2434 1.737 0
M  V30 33 H -2.254 -3.3153 3.128 0
M  V30 34 H -0.8872 -2.6321 3.9811 0
M  V30 35 H -1.2964 -0.4179 3.1448 0
M  V30 36 H -2.7633 -1.0571 3.8381 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 1 9 11
M  V30 11 2 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 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 12
M  V30 22 2 14 16
M  V30 23 1 20 21
M  V30 24 1 5 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 17 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 19 32
M  V30 35 1 20 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287541

>  <DATABASE_ID>
DB02292

>  <SMILES>
NS(=O)(=O)OC1=CC=C2C3=C(CCCCC3)C(=O)OC2=C1

$$$$
DB02364
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 -0.7122 -1.0289 -0.4748 0
M  V30 2 O -1.1116 -2.4023 -0.0394 0
M  V30 3 O -0.9441 0.1207 0.6285 0
M  V30 4 O -1.4699 -0.4744 -1.7812 0
M  V30 5 O 0.8499 -0.867 -0.8353 0
M  V30 6 C -0.4886 -0.1741 1.945 0
M  V30 7 C -1.2354 0.8614 -2.1881 0
M  V30 8 C 1.3917 -1.8281 -1.7254 0
M  V30 9 C -0.4397 1.1153 2.7666 0 CFG=2
M  V30 10 C -1.8728 1.0718 -3.5461 0
M  V30 11 C 2.8099 -1.4241 -2.0692 0
M  V30 12 N 0.4629 2.1229 2.1517 0
M  V30 13 C 0.0356 0.7698 4.1722 0
M  V30 14 O 1.1933 0.7401 4.5619 0
M  V30 15 O -0.9718 0.4261 4.9993 0
M  V30 16 H -1.1795 -0.8929 2.3992 0
M  V30 17 H 0.5021 -0.6422 1.8977 0
M  V30 18 H -0.16 1.0542 -2.2481 0
M  V30 19 H -1.6782 1.5456 -1.458 0
M  V30 20 H 0.783 -1.8745 -2.634 0
M  V30 21 H 1.3856 -2.8102 -1.2427 0
M  V30 22 H -1.4324 1.5755 2.8203 0
M  V30 23 H -2.9484 0.8713 -3.5029 0
M  V30 24 H -1.449 0.3802 -4.2816 0
M  V30 25 H -1.7185 2.0966 -3.8952 0
M  V30 26 H 3.4228 -1.3595 -1.1641 0
M  V30 27 H 2.8258 -0.4335 -2.5356 0
M  V30 28 H 3.266 -2.1443 -2.754 0
M  V30 29 H 0.2871 2.1267 1.1465 0
M  V30 30 H 1.4279 1.8058 2.2697 0
M  V30 31 H -0.5279 0.2512 5.8562 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 9 13
M  V30 13 2 13 14
M  V30 14 1 13 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 10 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 30 1 15 31
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
>  <Molecule Name>
17754161

>  <DATABASE_ID>
DB02364

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

$$$$
DB02069
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 1.2174 -1.8672 -4.958 0
M  V30 2 O 0.3611 -3.0297 -4.9907 0
M  V30 3 O 1.3669 -0.9817 -6.0885 0
M  V30 4 N 2.7556 -2.4352 -4.6027 0
M  V30 5 C 0.8401 -0.9105 -3.5172 0
M  V30 6 C 1.2105 0.4361 -3.4676 0
M  V30 7 C 0.1429 -1.4994 -2.4574 0
M  V30 8 C 0.8921 1.1949 -2.3389 0
M  V30 9 C -0.1757 -0.7363 -1.3301 0
M  V30 10 C 0.1888 0.6165 -1.2724 0
M  V30 11 C -0.1213 1.4662 -0.0903 0
M  V30 12 O 0.6264 2.3892 0.2112 0
M  V30 13 N -1.2757 1.1618 0.5937 0
M  V30 14 C -1.6651 1.8684 1.7937 0
M  V30 15 C -1.3036 1.0791 3.0191 0
M  V30 16 C -2.2452 0.2599 3.6454 0
M  V30 17 C -0.0017 1.1217 3.5391 0
M  V30 18 F -3.4913 0.1788 3.1565 0
M  V30 19 C -1.9178 -0.4891 4.7726 0
M  V30 20 C 0.3339 0.3725 4.6696 0
M  V30 21 C -0.6242 -0.431 5.2881 0
M  V30 22 H 3.4264 -2.068 -5.2784 0
M  V30 23 H 2.7458 -3.4539 -4.5455 0
M  V30 24 H 1.7454 0.8987 -4.2943 0
M  V30 25 H -0.1454 -2.548 -2.4976 0
M  V30 26 H 1.1882 2.2419 -2.2919 0
M  V30 27 H -0.6821 -1.2176 -0.4977 0
M  V30 28 H -1.8939 0.4341 0.2664 0
M  V30 29 H -1.1947 2.8577 1.8297 0
M  V30 30 H -2.747 2.0331 1.7399 0
M  V30 31 H 0.7565 1.7387 3.058 0
M  V30 32 H -2.6724 -1.1139 5.2396 0
M  V30 33 H 1.3461 0.4157 5.0652 0
M  V30 34 H -0.3609 -1.0129 6.1676 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 2 19 21
M  V30 21 1 9 10
M  V30 22 1 20 21
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 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 17 31
M  V30 33 1 19 32
M  V30 34 1 20 33
M  V30 35 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4290

>  <DATABASE_ID>
DB02069

>  <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1F

$$$$
DB02260
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 O -4.5204 2.3361 -1.0118 0
M  V30 2 C -4.2408 1.7807 -2.0604 0
M  V30 3 O -4.8176 2.1612 -3.2158 0
M  V30 4 C -3.2733 0.6504 -2.2561 0
M  V30 5 C -2.6381 0.245 -0.9315 0
M  V30 6 C -1.6644 -0.9038 -1.0981 0
M  V30 7 O -1.4118 -1.3996 -2.196 0
M  V30 8 C -0.9749 -1.402 0.1554 0
M  V30 9 C 0.2954 -0.6027 0.4249 0
M  V30 10 C 1.0285 -1.1288 1.6599 0
M  V30 11 C 2.2555 -0.2954 2.0387 0
M  V30 12 C 3.3744 -0.3534 0.9991 0
M  V30 13 C 4.6071 0.3694 1.473 0
M  V30 14 O 4.7377 1.0282 2.4899 0
M  V30 15 O 5.6326 0.2299 0.61 0
M  V30 16 H -5.4176 2.8933 -2.9614 0
M  V30 17 H -2.4998 0.9741 -2.9616 0
M  V30 18 H -3.8143 -0.1978 -2.6903 0
M  V30 19 H -3.4137 -0.0669 -0.2225 0
M  V30 20 H -2.099 1.0942 -0.4971 0
M  V30 21 H -1.6736 -1.3353 0.9967 0
M  V30 22 H -0.7442 -2.4646 0.0161 0
M  V30 23 H 0.0456 0.4557 0.5665 0
M  V30 24 H 0.947 -0.6566 -0.4548 0
M  V30 25 H 1.3279 -2.1714 1.4977 0
M  V30 26 H 0.3382 -1.1277 2.5129 0
M  V30 27 H 2.6372 -0.6635 2.9997 0
M  V30 28 H 1.9574 0.7472 2.2064 0
M  V30 29 H 3.6437 -1.3975 0.8054 0
M  V30 30 H 3.0531 0.1149 0.0634 0
M  V30 31 H 6.3609 0.7416 1.0206 0
M  V30 END ATOM
M  V30 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 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 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 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 15 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1755

>  <DATABASE_ID>
DB02260

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

$$$$
DB02101
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 -0.9685 -3.9595 -2.5036 0
M  V30 2 C -0.6173 -3.1882 -1.4669 0
M  V30 3 C -0.6914 -1.8033 -1.5903 0
M  V30 4 C -0.1873 -3.7804 -0.288 0
M  V30 5 C -0.3312 -0.9757 -0.5124 0
M  V30 6 C 0.187 -2.9723 0.7828 0
M  V30 7 C 0.1325 -1.5808 0.664 0
M  V30 8 C -0.4136 0.5266 -0.5985 0 CFG=1
M  V30 9 O 0.5314 -0.8796 1.7684 0
M  V30 10 N 0.5551 1.0437 -1.5457 0
M  V30 11 C -1.7065 1.0573 -1.2553 0
M  V30 12 C -0.2635 1.1886 0.7693 0
M  V30 13 C 0.8514 0.4905 1.5356 0 CFG=1
M  V30 14 C -0.0293 1.7773 -2.5477 0
M  V30 15 O -2.8521 0.8832 -0.8682 0
M  V30 16 N -1.3667 1.786 -2.3552 0
M  V30 17 C 1.0724 1.2056 2.8757 0
M  V30 18 O 0.5737 2.3142 -3.4576 0
M  V30 19 O 0.7107 0.7764 3.9659 0
M  V30 20 N 1.727 2.4055 2.8026 0
M  V30 21 H -1.0399 -1.3915 -2.5334 0
M  V30 22 H -0.145 -4.8618 -0.2099 0
M  V30 23 H 0.5271 -3.4239 1.7118 0
M  V30 24 H 1.5476 0.8484 -1.5562 0
M  V30 25 H -1.2001 1.0883 1.3364 0
M  V30 26 H -0.0732 2.2649 0.6704 0
M  V30 27 H 1.8026 0.5367 0.9876 0
M  V30 28 H -2.023 2.2457 -2.9633 0
M  V30 29 H 1.8882 2.8945 3.6752 0
M  V30 30 H 2.0804 2.8141 1.9496 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 12 13
M  V30 22 1 14 16
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 16 28
M  V30 31 1 20 29
M  V30 32 1 20 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449157

>  <DATABASE_ID>
DB02101

>  <SMILES>
[H]N([H])C(=O)[C@@H]1C[C@@]2(N([H])C(=O)N([H])C2=O)C2=C(O1)C=CC(F)=C2

$$$$
DB02219
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 S 3.1926 3.912 -1.1963 0
M  V30 2 O 3.674 4.1374 0.1453 0
M  V30 3 O 3.9941 4.2052 -2.3632 0
M  V30 4 O 1.8281 4.7522 -1.3929 0
M  V30 5 C 2.5174 2.2651 -1.3482 0
M  V30 6 C 1.5296 1.9317 -0.2387 0
M  V30 7 C 0.9604 0.5257 -0.4269 0
M  V30 8 N 0.0456 0.2241 0.6686 0
M  V30 9 C -0.4832 -1.1444 0.6319 0
M  V30 10 C -1.5178 -1.3472 -0.4877 0
M  V30 11 C -1.1163 -1.441 2.002 0
M  V30 12 C -2.136 -2.7439 -0.4365 0
M  V30 13 C -1.73 -2.8388 2.0496 0
M  V30 14 C -2.744 -3.0437 0.9293 0
M  V30 15 H 1.9903 5.429 -2.0852 0
M  V30 16 H 3.371 1.5794 -1.3272 0
M  V30 17 H 2.0491 2.1993 -2.3358 0
M  V30 18 H 0.7136 2.6648 -0.23 0
M  V30 19 H 2.03 2.0055 0.7348 0
M  V30 20 H 1.7835 -0.1982 -0.4395 0
M  V30 21 H 0.4455 0.4731 -1.3921 0
M  V30 22 H -0.722 0.8955 0.689 0
M  V30 23 H 0.3459 -1.8501 0.4893 0
M  V30 24 H -2.3163 -0.5983 -0.4026 0
M  V30 25 H -1.0555 -1.2088 -1.4713 0
M  V30 26 H -1.8964 -0.7013 2.2275 0
M  V30 27 H -0.3603 -1.3556 2.7926 0
M  V30 28 H -2.9074 -2.833 -1.2099 0
M  V30 29 H -1.3663 -3.491 -0.6657 0
M  V30 30 H -2.216 -2.9948 3.0193 0
M  V30 31 H -0.9349 -3.5897 1.966 0
M  V30 32 H -3.1144 -4.0748 0.9505 0
M  V30 33 H -3.6089 -2.3896 1.0954 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 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 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 7 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
70815

>  <DATABASE_ID>
DB02219

>  <SMILES>
OS(=O)(=O)CCCNC1CCCCC1

$$$$
DB02175
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 -0.9977 -1.0744 1.3816 0
M  V30 2 C -0.2414 -0.1346 1.2067 0
M  V30 3 O 0.0406 0.7039 2.2262 0
M  V30 4 C 0.5315 0.1915 -0.0272 0
M  V30 5 C -0.211 -0.12 -1.2836 0
M  V30 6 O -1.407 -0.0016 -1.4871 0
M  V30 7 O 0.611 -0.4939 -2.2867 0
M  V30 8 H -0.507 0.3683 2.968 0
M  V30 9 H 0.7728 1.2594 -0.0477 0
M  V30 10 H 1.4629 -0.3828 0.0104 0
M  V30 11 H 0.0068 -0.6429 -3.0455 0
M  V30 END ATOM
M  V30 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 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 7 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
867

>  <DATABASE_ID>
DB02175

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

$$$$
DB02530
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 -2.8859 -1.3662 0.0 0
M  V30 2 C -1.7451 -1.8464 -0.231 0
M  V30 3 O -1.2245 -2.9485 0.0851 0 CHG=-1
M  V30 4 C -0.7956 -0.8872 -0.9328 0
M  V30 5 C -0.1536 -0.1505 0.2303 0
M  V30 6 C 0.8422 0.8686 -0.2618 0
M  V30 7 N 1.4209 1.5403 0.9275 0 CHG=1
M  V30 8 H -1.3423 -0.2063 -1.5938 0
M  V30 9 H -0.0552 -1.4321 -1.5278 0
M  V30 10 H 0.3491 -0.8623 0.8993 0
M  V30 11 H -0.9233 0.3496 0.8341 0
M  V30 12 H 1.6734 0.4126 -0.8071 0
M  V30 13 H 0.3772 1.6471 -0.8735 0
M  V30 14 H 2.1107 2.2505 0.6649 0
M  V30 15 H 0.6756 1.9884 1.4764 0
M  V30 16 H 1.8736 0.8474 1.5377 0
M  V30 END ATOM
M  V30 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 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 1 7 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6992099

>  <DATABASE_ID>
DB02530

>  <SMILES>
NCCCC(O)=O

$$$$
DB01872
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 -1.6124 -3.0653 0.6447 0
M  V30 2 O -0.8207 -3.6039 -0.4346 0
M  V30 3 O -2.8872 -3.6226 1.0292 0
M  V30 4 O -1.8153 -1.4736 0.4021 0
M  V30 5 O -0.7168 -3.0922 1.9809 0
M  V30 6 C -0.6967 -0.7116 -0.0462 0 CFG=2
M  V30 7 C -0.6384 0.59 0.7576 0 CFG=2
M  V30 8 C -0.7431 -0.4572 -1.5603 0 CFG=2
M  V30 9 O -1.9009 1.2624 0.7244 0
M  V30 10 C 0.4899 1.4997 0.2323 0 CFG=1
M  V30 11 O 0.3289 0.4082 -1.9881 0
M  V30 12 C -2.1089 -0.0085 -2.1083 0
M  V30 13 N 1.8135 0.9806 0.6294 0
M  V30 14 C 0.4205 1.6594 -1.3087 0 CFG=1
M  V30 15 O -2.04 0.0881 -3.5335 0
M  V30 16 C 2.2929 1.1062 1.9113 0
M  V30 17 O -0.6105 2.5283 -1.7278 0
M  V30 18 O 1.6508 1.6087 2.8255 0
M  V30 19 C 3.6651 0.5233 2.1098 0
M  V30 20 H -1.3223 -3.2747 2.7306 0
M  V30 21 H 0.2367 -1.2493 0.1706 0
M  V30 22 H -0.471 0.3454 1.8133 0
M  V30 23 H -0.5324 -1.4119 -2.0587 0
M  V30 24 H -2.5653 0.6533 1.095 0
M  V30 25 H 0.3764 2.4922 0.6874 0
M  V30 26 H -2.8864 -0.7397 -1.8671 0
M  V30 27 H -2.4337 0.9615 -1.7303 0
M  V30 28 H 2.3727 0.495 -0.0639 0
M  V30 29 H 1.3617 2.1163 -1.6388 0
M  V30 30 H -1.2461 0.6219 -3.7208 0
M  V30 31 H -0.2932 2.9801 -2.5267 0
M  V30 32 H 3.5725 -0.5393 2.3489 0
M  V30 33 H 4.1646 1.0409 2.9334 0
M  V30 34 H 4.2728 0.6394 1.208 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
>  <Molecule Name>
446101

>  <DATABASE_ID>
DB01872

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

$$$$
DB02029
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 I 6.9952 -2.7293 2.0063 0
M  V30 2 C 5.2139 -1.8887 1.3468 0
M  V30 3 C 4.1351 -1.772 2.2203 0
M  V30 4 C 5.1002 -1.446 0.0309 0
M  V30 5 C 2.9349 -1.2059 1.7756 0
M  V30 6 C 3.8991 -0.8809 -0.4093 0
M  V30 7 C 2.8104 -0.7489 0.4618 0
M  V30 8 N 1.6274 -0.1876 -0.0564 0
M  V30 9 C 0.5587 0.304 0.6618 0
M  V30 10 O 0.4854 0.4072 1.879 0
M  V30 11 N -0.4634 0.6952 -0.1778 0
M  V30 12 C -1.7036 1.2696 0.3321 0
M  V30 13 C -2.328 2.2195 -0.698 0
M  V30 14 C -2.6916 0.1702 0.7462 0
M  V30 15 C -2.9451 1.4863 -1.8891 0
M  V30 16 C -3.2883 -0.5628 -0.4544 0
M  V30 17 C -3.9263 0.4072 -1.4434 0
M  V30 18 H 4.2052 -2.1155 3.2493 0
M  V30 19 H 5.9331 -1.5319 -0.6616 0
M  V30 20 H 2.1085 -1.141 2.478 0
M  V30 21 H 3.8323 -0.5395 -1.4388 0
M  V30 22 H 1.6006 -0.0308 -1.0509 0
M  V30 23 H -0.4245 0.4177 -1.1452 0
M  V30 24 H -1.4472 1.8543 1.2244 0
M  V30 25 H -3.1136 2.8068 -0.2052 0
M  V30 26 H -1.5786 2.9338 -1.0596 0
M  V30 27 H -3.5081 0.6262 1.3209 0
M  V30 28 H -2.2066 -0.5557 1.4092 0
M  V30 29 H -3.4613 2.207 -2.5336 0
M  V30 30 H -2.154 1.0323 -2.4972 0
M  V30 31 H -2.5074 -1.1428 -0.9605 0
M  V30 32 H -4.0409 -1.28 -0.1077 0
M  V30 33 H -4.2903 -0.1436 -2.3178 0
M  V30 34 H -4.8002 0.8796 -0.9779 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 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 6 7
M  V30 18 1 16 17
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 8 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4357

>  <DATABASE_ID>
DB02029

>  <SMILES>
IC1=CC=C(NC(=O)NC2CCCCC2)C=C1

$$$$
DB01784
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 S -0.6601 1.0728 -1.5682 0
M  V30 2 O -1.7657 1.9265 -1.2023 0
M  V30 3 O 0.4285 1.5263 -2.4012 0
M  V30 4 N -1.3337 -0.2436 -2.3615 0
M  V30 5 C -2.0E-4 0.3189 -0.1088 0
M  V30 6 C -0.7898 0.2376 1.0444 0
M  V30 7 C 1.3198 -0.147 -0.1081 0
M  V30 8 C -0.2572 -0.3346 2.2003 0
M  V30 9 C 1.8442 -0.7179 1.0522 0
M  V30 10 C 1.0518 -0.808 2.1932 0
M  V30 11 F 1.5591 -1.356 3.3048 0
M  V30 12 H -0.8622 -0.3878 -3.255 0
M  V30 13 H -2.3429 -0.1178 -2.446 0
M  V30 14 H -1.8098 0.6157 1.0495 0
M  V30 15 H 1.9392 -0.0679 -0.9987 0
M  V30 16 H -0.8506 -0.4115 3.1064 0
M  V30 17 H 2.8642 -1.0889 1.0768 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 9 10
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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
120231

>  <DATABASE_ID>
DB01784

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

$$$$
DB02162
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.9089 -1.6152 2.0194 0
M  V30 2 O 3.8682 -1.0427 2.9344 0
M  V30 3 O 1.7978 -2.4148 2.4801 0
M  V30 4 O 2.3031 -0.4065 1.1247 0
M  V30 5 N 3.7303 -2.5445 0.8895 0
M  V30 6 C 1.3747 0.4648 1.7585 0
M  V30 7 C 4.8351 -1.8894 0.178 0
M  V30 8 C 1.0397 1.6081 0.7975 0 CFG=1
M  V30 9 C 5.5896 -2.9323 -0.6272 0
M  V30 10 O 0.3446 1.0644 -0.3522 0
M  V30 11 C 0.1035 2.6388 1.423 0 CFG=1
M  V30 12 C -1.0198 1.5503 -0.336 0 CFG=2
M  V30 13 O 0.2409 3.9129 0.7698 0
M  V30 14 C -1.2703 2.0899 1.0744 0 CFG=2
M  V30 15 N -1.9094 0.4697 -0.7062 0
M  V30 16 O -2.2607 3.1076 1.153 0
M  V30 17 C -3.0887 0.6146 -1.3839 0
M  V30 18 C -1.7457 -0.8647 -0.4438 0
M  V30 19 N -3.6367 1.7482 -1.8506 0
M  V30 20 C -3.6022 -0.6683 -1.484 0
M  V30 21 N -2.7546 -1.5836 -0.8906 0
M  V30 22 C -4.815 1.4961 -2.4556 0
M  V30 23 C -4.8363 -0.8038 -2.1423 0
M  V30 24 N -5.435 0.308 -2.6275 0
M  V30 25 N -5.4661 -2.0148 -2.3164 0
M  V30 26 H 3.0649 -3.0369 0.2945 0
M  V30 27 H 0.476 -0.1079 2.0103 0
M  V30 28 H 1.8183 0.8647 2.677 0
M  V30 29 H 4.4379 -1.1256 -0.498 0
M  V30 30 H 5.5228 -1.4176 0.8865 0
M  V30 31 H 1.9615 2.0649 0.4209 0
M  V30 32 H 6.4207 -2.4693 -1.1677 0
M  V30 33 H 5.9961 -3.7127 0.0247 0
M  V30 34 H 4.9328 -3.4161 -1.3579 0
M  V30 35 H 0.247 2.8006 2.4951 0
M  V30 36 H -1.105 2.3331 -1.0991 0
M  V30 37 H 1.1169 4.2745 0.9996 0
M  V30 38 H -1.5467 1.284 1.7641 0
M  V30 39 H -1.851 3.9135 0.7752 0
M  V30 40 H -0.8784 -1.2588 0.0706 0
M  V30 41 H -5.335 2.3604 -2.8591 0
M  V30 42 H -5.0317 -2.8503 -1.9524 0
M  V30 43 H -6.3528 -2.0274 -2.793 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 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 17 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 2 22 24
M  V30 24 1 23 25
M  V30 25 1 12 14
M  V30 26 1 20 21
M  V30 27 1 23 24
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 16 39
M  V30 42 1 18 40
M  V30 43 1 22 41
M  V30 44 1 25 42
M  V30 45 1 25 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 8 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753791

>  <DATABASE_ID>
DB02162

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

$$$$
DB02143
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 -2.4012 -0.2999 -2.1008 0
M  V30 2 N -2.3689 0.6568 -1.0892 0
M  V30 3 C -1.239 0.6826 -0.3235 0
M  V30 4 N -0.2686 -0.1229 -0.5874 0
M  V30 5 N -1.3089 1.6057 0.6611 0
M  V30 6 C 0.9542 -0.0992 0.2127 0
M  V30 7 C 2.087 -0.6233 -0.6668 0
M  V30 8 C 0.779 -0.9903 1.4383 0
M  V30 9 H -1.5068 -0.706 -2.0306 0
M  V30 10 H -3.2259 1.1437 -0.8703 0
M  V30 11 H -2.0784 2.2532 0.7253 0
M  V30 12 H -0.5515 1.7206 1.317 0
M  V30 13 H 1.2206 0.9178 0.5224 0
M  V30 14 H 2.2123 0.0099 -1.5518 0
M  V30 15 H 1.8825 -1.6413 -1.0169 0
M  V30 16 H 3.035 -0.6334 -0.1193 0
M  V30 17 H -0.024 -0.6204 2.0842 0
M  V30 18 H 0.5217 -2.0157 1.1506 0
M  V30 19 H 1.6989 -1.0229 2.0312 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 1 6 7
M  V30 7 1 6 8
M  V30 8 1 1 9
M  V30 9 1 2 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 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447029

>  <DATABASE_ID>
DB02143

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

$$$$
DB01906
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 -3.7713 1.3628 2.3257 0
M  V30 2 C -3.6649 0.7868 1.2517 0
M  V30 3 N -4.7322 0.4106 0.4716 0
M  V30 4 C -2.3135 0.4728 0.7554 0
M  V30 5 C -4.5156 -0.1975 -0.6553 0
M  V30 6 N -1.129 0.6929 1.2505 0
M  V30 7 C -2.2375 -0.219 -0.5382 0
M  V30 8 N -3.2955 -0.5267 -1.189 0
M  V30 9 N -5.5857 -0.5508 -1.3926 0
M  V30 10 N -0.2426 0.1626 0.3162 0
M  V30 11 N -0.9072 -0.3746 -0.7383 0
M  V30 12 C 1.1545 0.2235 0.5269 0
M  V30 13 C 2.0602 -0.3066 -0.4058 0
M  V30 14 C 1.6839 0.8206 1.6846 0
M  V30 15 C 3.4458 -0.2418 -0.1885 0
M  V30 16 C 3.0618 0.8891 1.9084 0
M  V30 17 C 4.4172 -0.796 -1.162 0
M  V30 18 C 3.9433 0.3579 0.9718 0
M  V30 19 O 5.6286 -0.7811 -1.0504 0
M  V30 20 O 3.824 -1.3467 -2.2369 0
M  V30 21 H -6.5133 -0.3374 -1.0562 0
M  V30 22 H -5.4596 -1.0247 -2.2735 0
M  V30 23 H -0.4793 -0.8161 -1.5374 0
M  V30 24 H 1.6938 -0.7759 -1.3124 0
M  V30 25 H 1.0133 1.2431 2.4316 0
M  V30 26 H 3.441 1.3573 2.8135 0
M  V30 27 H 5.0156 0.4129 1.1491 0
M  V30 28 H 4.5793 -1.6623 -2.7773 0
M  V30 END ATOM
M  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 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 7 8
M  V30 21 1 10 11
M  V30 22 1 16 18
M  V30 23 1 9 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 16 26
M  V30 29 1 18 27
M  V30 30 1 20 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448406

>  <DATABASE_ID>
DB01906

>  <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(O)=O

$$$$
DB02335
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 S 1.1354 0.1621 -1.0543 0
M  V30 2 C -0.4305 -0.5238 -0.7373 0
M  V30 3 C 1.0965 0.9666 0.5564 0
M  V30 4 N -0.8679 -0.5033 0.4739 0
M  V30 5 N -1.1008 -1.019 -1.7905 0
M  V30 6 C 0.1733 0.0618 1.3562 0
M  V30 7 H 0.6638 1.9658 0.4453 0
M  V30 8 H 2.0897 1.051 1.0045 0
M  V30 9 H -2.0145 -1.4218 -1.6436 0
M  V30 10 H -0.6966 -1.0018 -2.7142 0
M  V30 11 H 0.7315 -0.761 1.82 0
M  V30 12 H -0.2988 0.6288 2.1657 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 6
M  V30 7 1 3 7
M  V30 8 1 3 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
>  <Molecule Name>
15689

>  <DATABASE_ID>
DB02335

>  <SMILES>
NC1=NCCS1

$$$$
DB01825
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2361 0.5511 -3.4682 0
M  V30 2 C -0.1976 0.1224 -2.4027 0
M  V30 3 N -1.2864 -0.7213 -2.3383 0
M  V30 4 C 0.4868 0.5375 -1.1468 0
M  V30 5 C -1.6788 -1.1266 -1.1764 0
M  V30 6 C -0.015 0.0433 0.0661 0
M  V30 7 C 1.5931 1.3919 -1.1783 0
M  V30 8 N -1.1241 -0.8061 0.0193 0
M  V30 9 N -2.7409 -1.9524 -1.082 0
M  V30 10 C 0.6078 0.4155 1.2714 0
M  V30 11 C 2.2088 1.7597 0.0141 0
M  V30 12 C 1.7197 1.2752 1.229 0
M  V30 13 C 0.1155 -0.0817 2.6015 0
M  V30 14 H 1.9707 1.767 -2.1269 0
M  V30 15 H -1.5016 -1.1728 0.8754 0
M  V30 16 H -3.191 -2.2216 -1.9486 0
M  V30 17 H -3.1095 -2.3129 -0.2182 0
M  V30 18 H 3.0698 2.4238 -0.0014 0
M  V30 19 H 2.2172 1.5762 2.1496 0
M  V30 20 H 0.719 0.3092 3.4275 0
M  V30 21 H 0.1696 -1.1744 2.6412 0
M  V30 22 H -0.9181 0.2388 2.767 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 10 13
M  V30 13 1 6 8
M  V30 14 1 11 12
M  V30 15 1 7 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 9 17
M  V30 19 1 11 18
M  V30 20 1 12 19
M  V30 21 1 13 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448488

>  <DATABASE_ID>
DB01825

>  <SMILES>
[H]N([H])C1=NC(=O)C2=CC=CC(C)=C2N1[H]

$$$$
DB02021
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 -0.6457 -4.6886 0.0806 0
M  V30 2 C -0.2628 -3.4722 0.4893 0
M  V30 3 C -0.6454 -2.3532 -0.2458 0
M  V30 4 C 0.5013 -3.3461 1.6407 0
M  V30 5 C -0.2587 -1.0662 0.1686 0
M  V30 6 C 0.8979 -2.0783 2.0598 0
M  V30 7 C 0.5343 -0.9499 1.3196 0
M  V30 8 C -0.6739 0.1729 -0.5862 0 CFG=2
M  V30 9 O 0.9692 0.2482 1.8174 0
M  V30 10 N -2.0652 0.1309 -0.9896 0
M  V30 11 C -0.0229 0.266 -1.9855 0
M  V30 12 C -0.3775 1.4507 0.1934 0
M  V30 13 C 0.9836 1.3116 0.8673 0 CFG=1
M  V30 14 C -2.2259 0.1829 -2.3511 0
M  V30 15 O 1.1717 0.3655 -2.2262 0
M  V30 16 N -1.0052 0.2577 -2.9275 0
M  V30 17 C 1.3125 2.6319 1.5719 0
M  V30 18 O -3.2946 0.1588 -2.9319 0
M  V30 19 O 1.0009 2.9005 2.7273 0
M  V30 20 N 1.9755 3.553 0.8074 0
M  V30 21 H -1.2533 -2.5064 -1.1334 0
M  V30 22 H 0.7826 -4.2306 2.203 0
M  V30 23 H 1.4962 -1.9657 2.9609 0
M  V30 24 H -2.8573 0.04 -0.3659 0
M  V30 25 H -0.4098 2.335 -0.456 0
M  V30 26 H -1.1481 1.5989 0.9637 0
M  V30 27 H 1.7851 1.1181 0.1433 0
M  V30 28 H -0.8553 0.3074 -3.9208 0
M  V30 29 H 2.2106 4.4364 1.2429 0
M  V30 30 H 2.2996 3.3765 -0.1338 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 12 13
M  V30 22 1 14 16
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 16 28
M  V30 31 1 20 29
M  V30 32 1 20 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
160024

>  <DATABASE_ID>
DB02021

>  <SMILES>
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)C2=C(O1)C=CC(F)=C2

$$$$
DB02256
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 -0.715 2.6236 1.7484 0
M  V30 2 C -0.5526 2.5068 0.5361 0
M  V30 3 N -0.045 1.367 -0.0781 0
M  V30 4 N -0.8932 3.5342 -0.3047 0
M  V30 5 C 0.0651 1.2773 -1.4526 0
M  V30 6 C 0.3163 0.2535 0.7931 0 CFG=2
M  V30 7 C -0.8022 3.5229 -1.665 0
M  V30 8 C -0.2818 2.2828 -2.2587 0
M  V30 9 O 1.2817 -0.6091 0.1564 0
M  V30 10 C -0.8775 -0.6227 1.1524 0
M  V30 11 O -1.1345 4.4698 -2.3672 0
M  V30 12 C 0.9563 -1.9785 0.5052 0 CFG=1
M  V30 13 C -0.2049 -1.9289 1.4947 0 CFG=1
M  V30 14 C 0.5942 -2.6993 -0.7949 0
M  V30 15 O 0.2751 -1.8387 2.8365 0
M  V30 16 O 1.7201 -2.7043 -1.6716 0
M  V30 17 H -1.2546 4.3704 0.1262 0
M  V30 18 H 0.4533 0.3526 -1.8675 0
M  V30 19 H 0.7893 0.6458 1.7025 0
M  V30 20 H -0.1993 2.2367 -3.3361 0
M  V30 21 H -1.4641 -0.1944 1.971 0
M  V30 22 H -1.5363 -0.7557 0.2859 0
M  V30 23 H 1.8594 -2.4181 0.9424 0
M  V30 24 H -0.8777 -2.7892 1.4366 0
M  V30 25 H 0.3061 -3.7373 -0.6053 0
M  V30 26 H -0.2226 -2.1955 -1.3211 0
M  V30 27 H 0.7324 -2.6702 3.0543 0
M  V30 28 H 2.1266 -1.8185 -1.5993 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 7 8
M  V30 17 1 12 13
M  V30 18 1 4 17
M  V30 19 1 5 18
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 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
13712

>  <DATABASE_ID>
DB02256

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

$$$$
DB02186
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 0.0806 3.1486 3.3103 0
M  V30 2 O -0.9614 4.0804 3.6807 0
M  V30 3 O 1.3172 3.0541 4.0515 0
M  V30 4 O 0.4675 3.442 1.7576 0
M  V30 5 O -0.5696 1.6746 3.2865 0
M  V30 6 C -0.4427 3.0709 0.7311 0
M  V30 7 C 0.1257 1.8418 0.0166 0 CFG=1
M  V30 8 O 0.2166 0.7923 0.9947 0
M  V30 9 C -0.7307 1.4017 -1.1804 0 CFG=2
M  V30 10 C 0.8196 -0.4008 0.4917 0 CFG=1
M  V30 11 O -2.0888 1.1282 -0.8066 0
M  V30 12 C -0.1554 0.1027 -1.7604 0 CFG=1
M  V30 13 O 0.9432 -1.2589 1.6113 0
M  V30 14 C -0.0206 -0.9878 -0.6773 0 CFG=1
M  V30 15 O -0.9999 -0.3638 -2.8222 0
M  V30 16 N 0.5373 -2.2127 -1.2667 0
M  V30 17 C 0.5044 -3.4174 -0.6114 0
M  V30 18 O 0.0942 -3.5276 0.54 0
M  V30 19 C 1.0488 -4.5755 -1.3996 0
M  V30 20 H -0.0131 1.0732 2.7341 0
M  V30 21 H -1.4384 2.8792 1.1463 0
M  V30 22 H -0.523 3.9117 0.0346 0
M  V30 23 H 1.1471 2.0712 -0.3147 0
M  V30 24 H -0.7605 2.1756 -1.9557 0
M  V30 25 H 1.8377 -0.1734 0.154 0
M  V30 26 H -2.5573 1.9721 -0.674 0
M  V30 27 H 0.8272 0.3028 -2.2051 0
M  V30 28 H 0.4159 -2.0684 1.438 0
M  V30 29 H -1.0165 -1.2617 -0.304 0
M  V30 30 H -1.9106 -0.3388 -2.461 0
M  V30 31 H 0.7605 -2.199 -2.2565 0
M  V30 32 H 0.9078 -4.423 -2.4732 0
M  V30 33 H 0.525 -5.49 -1.1081 0
M  V30 34 H 2.1159 -4.6823 -1.1883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 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 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 12 14
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 16 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 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
440271

>  <DATABASE_ID>
DB02186

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

$$$$
DB01958
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.0806 1.0398 0.8798 0
M  V30 2 C 2.538 -0.0638 -0.4677 0
M  V30 3 C 0.3111 1.2027 0.7075 0
M  V30 4 C 3.2553 -1.2962 -0.2771 0
M  V30 5 C 2.2206 0.3737 -1.764 0
M  V30 6 C -0.2806 2.4265 1.0245 0
M  V30 7 C -0.5113 0.148 0.3117 0
M  V30 8 C 3.6635 -1.9083 0.928 0
M  V30 9 C 3.6202 -2.0365 -1.4121 0
M  V30 10 C 2.5837 -0.3836 -2.8658 0
M  V30 11 C -1.6668 2.6042 0.9185 0
M  V30 12 C -1.8961 0.3263 0.2066 0
M  V30 13 N 4.3308 -3.0719 0.9853 0
M  V30 14 N 3.3395 -1.4101 2.1739 0
M  V30 15 N 4.2911 -3.1894 -1.364 0
M  V30 16 C 3.2783 -1.5737 -2.675 0
M  V30 17 C -2.5066 1.5595 0.503 0
M  V30 18 C 4.6231 -3.6616 -0.167 0
M  V30 19 C -4.032 1.7173 0.3759 0
M  V30 20 N 5.3083 -4.8392 -0.1209 0
M  V30 21 C -4.5447 3.133 0.7248 0
M  V30 22 C -4.4658 1.4207 -1.0758 0
M  V30 23 C -4.7368 0.7282 1.3289 0
M  V30 24 H 1.6954 1.3137 -1.9234 0
M  V30 25 H 0.3304 3.264 1.3547 0
M  V30 26 H -0.0965 -0.8326 0.0928 0
M  V30 27 H 2.3377 -0.0485 -3.87 0
M  V30 28 H -2.0631 3.5832 1.1743 0
M  V30 29 H -2.4954 -0.5261 -0.1068 0
M  V30 30 H 3.6996 -1.9493 2.9488 0
M  V30 31 H 3.2173 -0.413 2.285 0
M  V30 32 H 3.5668 -2.1618 -3.5447 0
M  V30 33 H 5.5519 -5.206 0.7816 0
M  V30 34 H 5.5245 -5.2946 -0.9892 0
M  V30 35 H -4.1092 3.8934 0.0662 0
M  V30 36 H -5.634 3.1969 0.6149 0
M  V30 37 H -4.3101 3.4034 1.761 0
M  V30 38 H -4.2404 0.391 -1.3739 0
M  V30 39 H -5.5458 1.5611 -1.2022 0
M  V30 40 H -3.9578 2.087 -1.7831 0
M  V30 41 H -4.4274 0.8929 2.3679 0
M  V30 42 H -4.5145 -0.3154 1.0813 0
M  V30 43 H -5.8262 0.8433 1.2832 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 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 10 16
M  V30 24 1 12 17
M  V30 25 1 15 18
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 20 33
M  V30 36 1 20 34
M  V30 37 1 21 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3537

>  <DATABASE_ID>
DB01958

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

$$$$
DB02264
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 1.8001 -1.0634 -2.783 0
M  V30 2 O 1.2604 -0.5302 -4.0118 0
M  V30 3 O 2.5046 -2.3254 -2.7465 0
M  V30 4 O 0.5941 -1.1629 -1.6994 0
M  V30 5 O 2.8034 0.0393 -2.169 0
M  V30 6 C 0.1974 -0.001 -0.9772 0 CFG=1
M  V30 7 C -1.3349 0.0396 -0.8576 0 CFG=1
M  V30 8 C 0.8275 -0.0876 0.4145 0 CFG=1
M  V30 9 O -1.7735 1.068 0.0232 0
M  V30 10 O -1.8775 0.3309 -2.1341 0
M  V30 11 O 2.2619 0.0453 0.3138 0
M  V30 12 C 0.2668 1.0033 1.3299 0 CFG=1
M  V30 13 C -1.2703 0.951 1.3536 0 CFG=2
M  V30 14 O 0.8876 0.9066 2.616 0
M  V30 15 C -1.7793 -0.2729 2.1223 0
M  V30 16 O -1.1282 -0.9258 2.9246 0
M  V30 17 O -3.0554 -0.5958 1.843 0
M  V30 18 H 2.8983 -0.1138 -1.1966 0
M  V30 19 H 0.5392 0.9035 -1.4972 0
M  V30 20 H -1.73 -0.9349 -0.5479 0
M  V30 21 H 0.666 -1.0816 0.8482 0
M  V30 22 H -2.8399 0.2333 -2.0417 0
M  V30 23 H 2.5607 0.2791 1.2222 0
M  V30 24 H 0.5773 1.9747 0.9242 0
M  V30 25 H -1.6374 1.8154 1.9203 0
M  V30 26 H 0.5202 0.127 3.0863 0
M  V30 27 H -3.2758 -1.3566 2.422 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 9 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 12 13
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 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 17 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444390

>  <DATABASE_ID>
DB02264

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

$$$$
DB02538
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 -3.2596 1.1916 -3.817 0
M  V30 2 C -3.3333 0.3376 -2.9417 0
M  V30 3 N -2.3981 0.043 -1.9826 0
M  V30 4 C -4.5712 -0.5124 -2.801 0
M  V30 5 C -1.1494 0.6294 -1.8496 0
M  V30 6 N -0.4754 0.2313 -0.7597 0
M  V30 7 N -0.6743 1.4848 -2.7547 0
M  V30 8 C 0.757 0.7436 -0.5699 0
M  V30 9 C 0.5597 1.9662 -2.5459 0
M  V30 10 C 1.486 0.2096 0.5857 0
M  V30 11 C 1.3323 1.6172 -1.4666 0
M  V30 12 N 0.8999 -0.2843 1.7522 0
M  V30 13 C 2.8473 -0.0509 0.7565 0
M  V30 14 C 1.933 -0.7839 2.5449 0
M  V30 15 C -0.4323 -0.2822 2.1905 0
M  V30 16 N 3.1025 -0.6388 1.9705 0
M  V30 17 C 3.9879 0.1673 -0.1678 0
M  V30 18 C 1.5924 -1.3456 3.8085 0
M  V30 19 C -0.7464 -0.8038 3.3884 0
M  V30 20 C 0.3093 -1.3604 4.2139 0
M  V30 21 H -2.587 -0.6502 -1.2773 0
M  V30 22 H -4.3029 -1.5523 -2.5927 0
M  V30 23 H -5.1454 -0.4826 -3.7313 0
M  V30 24 H -5.1859 -0.1248 -1.9839 0
M  V30 25 H 0.919 2.6613 -3.2992 0
M  V30 26 H 2.318 2.0386 -1.3362 0
M  V30 27 H -1.18 0.1603 1.5477 0
M  V30 28 H 4.2657 1.2253 -0.1893 0
M  V30 29 H 4.8647 -0.4026 0.1566 0
M  V30 30 H 3.7403 -0.1581 -1.1826 0
M  V30 31 H 2.3876 -1.7531 4.4221 0
M  V30 32 H -1.7652 -0.8117 3.761 0
M  V30 33 H 0.0364 -1.7848 5.1753 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 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 15 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 2 14 16
M  V30 22 1 19 20
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 9 25
M  V30 28 1 11 26
M  V30 29 1 15 27
M  V30 30 1 17 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447652

>  <DATABASE_ID>
DB02538

>  <SMILES>
CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12

$$$$
DB02510
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.6506 0.324 1.5401 0
M  V30 2 O 4.4768 1.259 2.2697 0
M  V30 3 O 4.2646 -0.7646 0.8067 0
M  V30 4 O 2.5646 -0.3111 2.5629 0
M  V30 5 N 2.7686 1.1666 0.4441 0
M  V30 6 C 1.8129 -1.4421 2.1463 0
M  V30 7 C 1.9263 2.2443 0.7464 0
M  V30 8 C 0.3615 -1.2626 2.5789 0 CFG=1
M  V30 9 O 1.5454 2.5152 1.877 0
M  V30 10 C 1.5323 3.0772 -0.488 0 CFG=1
M  V30 11 O -0.2592 -0.2497 1.7624 0
M  V30 12 C -0.4645 -2.5286 2.377 0 CFG=1
M  V30 13 N 2.1188 2.4914 -1.7429 0
M  V30 14 C 0.0202 3.1148 -0.6873 0
M  V30 15 C -1.6561 -0.5855 1.6368 0 CFG=2
M  V30 16 O -0.396 -3.4376 3.4749 0
M  V30 17 C -1.875 -1.9752 2.2407 0 CFG=2
M  V30 18 C 0.9932 1.8355 -2.4301 0
M  V30 19 C -0.1822 2.742 -2.1433 0
M  V30 20 N -2.0317 -0.4737 0.2427 0
M  V30 21 O -2.4758 -1.8608 3.5428 0
M  V30 22 C -1.4569 -1.1017 -0.8285 0
M  V30 23 C -3.0459 0.3154 -0.2362 0
M  V30 24 N -0.4334 -1.9725 -0.8306 0
M  V30 25 C -2.1589 -0.6366 -1.9299 0
M  V30 26 N -3.1505 0.2431 -1.5462 0
M  V30 27 C -0.129 -2.3551 -2.088 0
M  V30 28 C -1.7505 -1.1111 -3.1875 0
M  V30 29 N -0.7149 -1.9782 -3.2441 0
M  V30 30 N -2.3479 -0.7271 -4.3655 0
M  V30 31 H 3.0763 1.1078 -0.5269 0
M  V30 32 H 1.8575 -1.564 1.0578 0
M  V30 33 H 2.2549 -2.3255 2.6178 0
M  V30 34 H 0.3222 -0.9213 3.6211 0
M  V30 35 H 1.9426 4.0834 -0.3444 0
M  V30 36 H -0.1756 -3.0578 1.4642 0
M  V30 37 H 2.4133 3.2786 -2.3281 0
M  V30 38 H -0.3955 4.1055 -0.4766 0
M  V30 39 H -0.4915 2.3909 -0.0426 0
M  V30 40 H -2.219 0.1757 2.1901 0
M  V30 41 H 0.4987 -3.8233 3.493 0
M  V30 42 H -2.5284 -2.625 1.6503 0
M  V30 43 H 0.8381 0.8368 -2.0085 0
M  V30 44 H 1.1859 1.7298 -3.5016 0
M  V30 45 H -1.1454 2.257 -2.3191 0
M  V30 46 H -0.1353 3.6404 -2.7712 0
M  V30 47 H -2.1202 -2.6197 4.054 0
M  V30 48 H -3.6692 0.923 0.4093 0
M  V30 49 H 0.6955 -3.056 -2.186 0
M  V30 50 H -3.1426 -0.1042 -4.3345 0
M  V30 51 H -2.0176 -1.1356 -5.2249 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 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 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 1 15 20
M  V30 20 1 17 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 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 15 17
M  V30 31 1 18 19
M  V30 32 1 25 26
M  V30 33 1 28 29
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 10 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 15 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 21 47
M  V30 51 1 23 48
M  V30 52 1 27 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=(5 8 10 12 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447378

>  <DATABASE_ID>
DB02510

>  <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COS(=O)(=O)N([H])C(=O)[C@@H]4CCCN4[H])[C@@H](O)[C@H]3O)C2=NC=N1

$$$$
DB02388
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.8281 1.8487 2.4923 0
M  V30 2 C -3.4243 2.3226 1.6007 0
M  V30 3 C -3.4318 3.4054 0.715 0
M  V30 4 C -2.2531 1.5808 1.793 0
M  V30 5 Cl -4.8426 4.3603 0.4271 0
M  V30 6 C -2.2646 3.7468 0.0303 0
M  V30 7 C -1.0844 1.9011 1.0919 0
M  V30 8 C -1.0989 3.0007 0.2218 0
M  V30 9 C 0.1495 1.1438 1.2413 0
M  V30 10 N 1.3718 1.7687 1.2358 0
M  V30 11 C 0.2959 -0.2297 1.3771 0
M  V30 12 C 2.2782 0.8197 1.3321 0
M  V30 13 N 1.6699 -0.4221 1.3619 0
M  V30 14 C -0.7036 -1.288 1.4311 0
M  V30 15 C 3.7641 1.0545 1.3947 0
M  V30 16 C 2.3655 -1.6979 1.3142 0
M  V30 17 N -1.5214 -1.3237 0.3668 0
M  V30 18 C -0.8095 -2.1534 2.4937 0
M  V30 19 C 4.2089 1.3278 2.8363 0
M  V30 20 C 4.1878 2.2223 0.4933 0
M  V30 21 C 2.8178 -2.1109 -0.089 0
M  V30 22 C -2.4816 -2.2529 0.3603 0
M  V30 23 C -1.8131 -3.081 2.3883 0
M  V30 24 C 5.7042 1.632 2.8937 0
M  V30 25 C 5.684 2.4935 0.6278 0
M  V30 26 C 1.6655 -2.4478 -1.0239 0
M  V30 27 N -2.649 -3.153 1.3373 0
M  V30 28 N -3.3702 -2.316 -0.6743 0
M  V30 29 N 6.0625 2.744 2.0174 0
M  V30 30 C -3.3419 -1.3911 -1.7846 0
M  V30 31 C -2.3555 -1.8784 -2.8534 0
M  V30 32 C -4.7567 -1.2725 -2.3703 0
M  V30 33 C -2.3782 -0.9809 -4.0884 0
M  V30 34 C -4.7799 -0.3727 -3.6034 0
M  V30 35 C -3.786 -0.8443 -4.6604 0
M  V30 36 H -2.2635 0.753 2.4956 0
M  V30 37 H -2.2511 4.5907 -0.6547 0
M  V30 38 H -0.193 3.2752 -0.3172 0
M  V30 39 H 4.2937 0.1643 1.0364 0
M  V30 40 H 3.2329 -1.6165 1.979 0
M  V30 41 H 1.7308 -2.473 1.7496 0
M  V30 42 H -0.1666 -2.1025 3.3602 0
M  V30 43 H 3.6459 2.1735 3.2545 0
M  V30 44 H 3.9886 0.462 3.4729 0
M  V30 45 H 3.6312 3.1328 0.7539 0
M  V30 46 H 3.9478 1.9974 -0.5532 0
M  V30 47 H 3.4272 -1.3248 -0.548 0
M  V30 48 H 3.458 -2.9963 0.0026 0
M  V30 49 H -1.9898 -3.8132 3.1705 0
M  V30 50 H 6.2821 0.7398 2.6235 0
M  V30 51 H 5.9778 1.8897 3.9227 0
M  V30 52 H 5.9447 3.3712 0.0265 0
M  V30 53 H 6.2597 1.6498 0.2282 0
M  V30 54 H 2.0528 -2.8295 -1.9739 0
M  V30 55 H 1.0168 -3.2158 -0.5912 0
M  V30 56 H 1.0614 -1.5634 -1.246 0
M  V30 57 H -4.043 -3.0636 -0.6134 0
M  V30 58 H 7.0657 2.9178 2.0729 0
M  V30 59 H -3.0463 -0.389 -1.4446 0
M  V30 60 H -2.6 -2.9077 -3.1475 0
M  V30 61 H -1.3373 -1.907 -2.4481 0
M  V30 62 H -5.4422 -0.8723 -1.6128 0
M  V30 63 H -5.1381 -2.2663 -2.6399 0
M  V30 64 H -1.708 -1.3895 -4.8529 0
M  V30 65 H -1.9936 0.0118 -3.8238 0
M  V30 66 H -5.7898 -0.3556 -4.0284 0
M  V30 67 H -4.5396 0.6562 -3.3087 0
M  V30 68 H -4.1119 -1.8123 -5.0603 0
M  V30 69 H -3.7769 -0.139 -5.499 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 9 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 13 16
M  V30 16 2 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 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 7 8
M  V30 36 1 12 13
M  V30 37 1 23 27
M  V30 38 1 25 29
M  V30 39 1 34 35
M  V30 40 1 4 36
M  V30 41 1 6 37
M  V30 42 1 8 38
M  V30 43 1 15 39
M  V30 44 1 16 40
M  V30 45 1 16 41
M  V30 46 1 18 42
M  V30 47 1 19 43
M  V30 48 1 19 44
M  V30 49 1 20 45
M  V30 50 1 20 46
M  V30 51 1 21 47
M  V30 52 1 21 48
M  V30 53 1 23 49
M  V30 54 1 24 50
M  V30 55 1 24 51
M  V30 56 1 25 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 26 55
M  V30 60 1 26 56
M  V30 61 1 28 57
M  V30 62 1 29 58
M  V30 63 1 30 59
M  V30 64 1 31 60
M  V30 65 1 31 61
M  V30 66 1 32 62
M  V30 67 1 32 63
M  V30 68 1 33 64
M  V30 69 1 33 65
M  V30 70 1 34 66
M  V30 71 1 34 67
M  V30 72 1 35 68
M  V30 73 1 35 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447873

>  <DATABASE_ID>
DB02388

>  <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1

$$$$
DB02334
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 S -1.8757 -0.4075 -0.5705 0
M  V30 2 O -2.4875 -1.2009 0.469 0
M  V30 3 O -2.6479 0.2345 -1.6102 0
M  V30 4 O -0.8133 -1.3437 -1.3405 0
M  V30 5 C -0.7682 0.7846 0.1579 0
M  V30 6 C 0.3753 0.1086 0.8866 0 CFG=2
M  V30 7 O 0.6065 0.8151 2.1181 0
M  V30 8 C 1.6777 0.1136 0.0916 0
M  V30 9 O 2.7922 0.1433 0.5959 0
M  V30 10 O 1.5488 0.0614 -1.2445 0
M  V30 11 H -0.9453 -1.225 -2.3066 0
M  V30 12 H -1.3853 1.3799 0.8406 0
M  V30 13 H -0.4332 1.4504 -0.6436 0
M  V30 14 H 0.1532 -0.9291 1.1547 0
M  V30 15 H 1.4583 0.4893 2.4723 0
M  V30 16 H 2.4759 0.0483 -1.5691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 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 10 16
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
>  <Molecule Name>
443250

>  <DATABASE_ID>
DB02334

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

$$$$
DB02540
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 -6.3005 -0.6366 -1.1939 0
M  V30 2 C -6.7183 -0.3113 -0.0862 0
M  V30 3 N -8.0612 -0.3251 0.2311 0
M  V30 4 C -5.7256 0.108 0.9403 0
M  V30 5 C -8.415 0.0264 1.4236 0
M  V30 6 C -6.2136 0.4673 2.1994 0
M  V30 7 C -4.3542 0.1403 0.6619 0
M  V30 8 N -7.5879 0.4184 2.4262 0
M  V30 9 N -9.7204 0.0222 1.7619 0
M  V30 10 C -5.3124 0.8604 3.1895 0
M  V30 11 C -3.4491 0.5378 1.6544 0
M  V30 12 C -3.9401 0.8943 2.9188 0
M  V30 13 C -1.9632 0.5607 1.3693 0
M  V30 14 C -1.3086 -0.8307 1.4725 0 CFG=1
M  V30 15 C 0.0846 -0.8355 0.8578 0
M  V30 16 C -1.2656 -1.2961 2.9178 0
M  V30 17 C 1.114 -0.0276 1.3677 0
M  V30 18 C 0.3605 -1.6681 -0.2365 0
M  V30 19 O -1.0385 -0.6108 3.9035 0
M  V30 20 O -1.4802 -2.622 3.0467 0
M  V30 21 C 2.388 -0.0431 0.7907 0
M  V30 22 C 1.633 -1.6853 -0.8135 0
M  V30 23 C 2.6485 -0.864 -0.3118 0
M  V30 24 C 3.9863 -0.9212 -0.9624 0
M  V30 25 O 4.3479 -1.9352 -1.548 0
M  V30 26 N 4.7545 0.2168 -0.8942 0
M  V30 27 C 6.1122 0.2808 -1.4333 0 CFG=2
M  V30 28 C 6.9252 1.1633 -0.4885 0
M  V30 29 C 6.1469 0.8796 -2.8409 0
M  V30 30 O 6.4762 2.0261 0.2535 0
M  V30 31 O 8.2519 0.939 -0.5576 0
M  V30 32 C 5.5088 -0.0259 -3.8945 0
M  V30 33 C 5.6739 0.546 -5.2754 0
M  V30 34 O 6.1845 1.6111 -5.5778 0
M  V30 35 O 5.1704 -0.2666 -6.2239 0
M  V30 36 H -4.0015 -0.1429 -0.3283 0
M  V30 37 H -7.9484 0.6798 3.3282 0
M  V30 38 H -10.0772 0.2849 2.6652 0
M  V30 39 H -10.3794 -0.2627 1.0473 0
M  V30 40 H -5.6623 1.1431 4.1788 0
M  V30 41 H -3.253 1.2003 3.7075 0
M  V30 42 H -1.8204 0.97 0.3594 0
M  V30 43 H -1.4779 1.2788 2.0438 0
M  V30 44 H -1.9407 -1.5435 0.9245 0
M  V30 45 H 0.939 0.6126 2.2318 0
M  V30 46 H -0.4104 -2.3166 -0.6496 0
M  V30 47 H -1.3876 -2.7938 4.0069 0
M  V30 48 H 3.1669 0.5692 1.2364 0
M  V30 49 H 1.8298 -2.3423 -1.659 0
M  V30 50 H 4.4054 1.0542 -0.4419 0
M  V30 51 H 6.5448 -0.7261 -1.4173 0
M  V30 52 H 5.6443 1.8565 -2.8458 0
M  V30 53 H 7.1894 1.0776 -3.1241 0
M  V30 54 H 8.6427 1.5722 0.0806 0
M  V30 55 H 5.984 -1.0125 -3.8742 0
M  V30 56 H 4.4361 -0.1341 -3.7059 0
M  V30 57 H 5.3328 0.2111 -7.0637 0
M  V30 END ATOM
M  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
>  <Molecule Name>
444725

>  <DATABASE_ID>
DB02540

>  <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]

$$$$
DB01727
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 1.8805 -1.4101 -1.9589 0
M  V30 2 C 1.1388 -0.4457 -1.8566 0
M  V30 3 O 1.4964 0.7498 -2.3655 0
M  V30 4 C -0.2211 -0.4171 -1.1598 0 CFG=1
M  V30 5 O -0.636 -1.7525 -0.8554 0
M  V30 6 C -0.1229 0.4444 0.1098 0 CFG=1
M  V30 7 C -0.4908 1.8633 -0.2354 0
M  V30 8 C -1.0283 -0.0118 1.2601 0
M  V30 9 O -1.4318 2.2317 -0.9162 0
M  V30 10 O 0.3279 2.7617 0.3449 0
M  V30 11 C -0.3389 -0.9605 2.2021 0
M  V30 12 O -0.5499 -1.0474 3.4005 0
M  V30 13 O 0.5387 -1.7935 1.6096 0
M  V30 14 H 2.3603 0.5784 -2.7985 0
M  V30 15 H -0.9511 -0.0351 -1.8812 0
M  V30 16 H 0.0947 -2.1661 -0.3504 0
M  V30 17 H 0.9217 0.4603 0.4518 0
M  V30 18 H -1.9507 -0.4788 0.8987 0
M  V30 19 H -1.324 0.8538 1.8673 0
M  V30 20 H -0.0195 3.6324 0.0545 0
M  V30 21 H 0.8558 -2.3543 2.3524 0
M  V30 END ATOM
M  V30 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 2 11 12
M  V30 12 1 11 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 8 18
M  V30 18 1 8 19
M  V30 19 1 10 20
M  V30 20 1 13 21
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
>  <Molecule Name>
447805

>  <DATABASE_ID>
DB01727

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

$$$$
DB02402
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3157 0.5526 1.1055 0
M  V30 2 C 1.0563 0.9014 -0.0077 0
M  V30 3 C -1.0099 0.246 0.8928 0
M  V30 4 C 2.2401 0.1723 -0.3202 0
M  V30 5 C 0.6781 2.0228 -0.7524 0
M  V30 6 C -1.9334 0.7759 1.7934 0
M  V30 7 C -1.4356 -0.6093 -0.1225 0
M  V30 8 C 2.7476 -0.9541 0.3481 0
M  V30 9 C 3.015 0.5863 -1.4089 0
M  V30 10 C 1.454 2.4132 -1.8328 0
M  V30 11 C -3.2945 0.4829 1.658 0
M  V30 12 C -2.7954 -0.8991 -0.2541 0
M  V30 13 N 3.87 -1.5859 -0.0253 0
M  V30 14 N 2.0844 -1.5547 1.4015 0
M  V30 15 N 4.1392 -0.0314 -1.7813 0
M  V30 16 C 2.6077 1.6926 -2.1466 0
M  V30 17 C -3.7316 -0.3539 0.6298 0
M  V30 18 C 4.5223 -1.0927 -1.0742 0
M  V30 19 O -5.0265 -0.7193 0.3857 0
M  V30 20 N 5.6687 -1.7231 -1.4583 0
M  V30 21 C -6.0183 -0.2004 1.2626 0
M  V30 22 H -0.21 2.5907 -0.4889 0
M  V30 23 H -1.5969 1.4226 2.5992 0
M  V30 24 H -0.7244 -1.0646 -0.8057 0
M  V30 25 H 1.1731 3.2781 -2.4279 0
M  V30 26 H -3.9837 0.9203 2.3723 0
M  V30 27 H -3.1284 -1.5629 -1.0484 0
M  V30 28 H 1.4991 -0.9849 1.9958 0
M  V30 29 H 2.5581 -2.3549 1.7963 0
M  V30 30 H 3.2142 2.008 -2.9937 0
M  V30 31 H 5.9563 -2.5327 -0.9386 0
M  V30 32 H 6.1602 -1.364 -2.2568 0
M  V30 33 H -5.8552 -0.5427 2.2898 0
M  V30 34 H -6.9889 -0.5843 0.9341 0
M  V30 35 H -6.058 0.8926 1.211 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 1 19 21
M  V30 21 2 10 16
M  V30 22 1 12 17
M  V30 23 1 15 18
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 12 27
M  V30 30 1 14 28
M  V30 31 1 14 29
M  V30 32 1 16 30
M  V30 33 1 20 31
M  V30 34 1 20 32
M  V30 35 1 21 33
M  V30 36 1 21 34
M  V30 37 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447098

>  <DATABASE_ID>
DB02402

>  <SMILES>
COC1=CC=C(OC2=CC=CC3=NC(N)=NC(N)=C23)C=C1

$$$$
DB02437
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1336 2.8275 -1.6804 0
M  V30 2 C 3.2512 3.0243 -0.4866 0
M  V30 3 O 4.4066 3.4497 0.0395 0
M  V30 4 N 2.3328 2.8719 0.4905 0
M  V30 5 C 0.9853 2.4164 0.2446 0
M  V30 6 C 0.8992 0.8924 0.2631 0
M  V30 7 C -0.5384 0.4156 0.0517 0
M  V30 8 C -0.6257 -1.1153 0.0721 0
M  V30 9 C -2.05 -1.6425 -0.1938 0 CFG=2
M  V30 10 N -2.9725 -1.1709 0.849 0
M  V30 11 C -2.0615 -3.1834 -0.2856 0
M  V30 12 O -1.2888 -3.6274 -1.394 0
M  V30 13 H 4.9849 3.5221 -0.747 0
M  V30 14 H 2.6432 3.0851 1.4279 0
M  V30 15 H 0.6485 2.806 -0.7225 0
M  V30 16 H 0.3525 2.8475 1.0275 0
M  V30 17 H 1.2778 0.5148 1.2212 0
M  V30 18 H 1.5479 0.4753 -0.517 0
M  V30 19 H -0.911 0.7905 -0.9092 0
M  V30 20 H -1.176 0.8409 0.8355 0
M  V30 21 H 0.0558 -1.5127 -0.6902 0
M  V30 22 H -0.2648 -1.4886 1.0395 0
M  V30 23 H -2.384 -1.2383 -1.1574 0
M  V30 24 H -2.6975 -1.5526 1.753 0
M  V30 25 H -3.9112 -1.5196 0.6591 0
M  V30 26 H -1.6537 -3.6336 0.6262 0
M  V30 27 H -3.0851 -3.5483 -0.4249 0
M  V30 28 H -1.3362 -4.5986 -1.4063 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 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 10 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754062

>  <DATABASE_ID>
DB02437

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

$$$$
DB02527
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.7196 -3.2972 -0.8235 0 CFG=1
M  V30 2 O -3.1067 -4.5745 -1.4848 0
M  V30 3 O -1.3653 -2.6104 -1.3701 0
M  V30 4 O -3.837 -2.1396 -0.8157 0
M  V30 5 O -2.4161 -3.5105 0.7348 0
M  V30 6 C -1.093 -1.3472 -0.806 0 CFG=1
M  V30 7 C -3.4698 -0.8466 -0.3434 0
M  V30 8 C 0.0629 -0.5879 -1.4193 0 CFG=1
M  V30 9 C -2.2259 -0.3787 -1.0783 0 CFG=1
M  V30 10 O 0.0198 -0.7092 -2.849 0
M  V30 11 C -0.2761 0.8581 -0.9778 0 CFG=1
M  V30 12 O -1.7132 0.8945 -0.6893 0
M  V30 13 N 0.4477 1.282 0.2068 0
M  V30 14 C 1.7992 1.4901 0.2626 0
M  V30 15 C -0.0599 1.5555 1.4489 0
M  V30 16 N 2.6906 1.3458 -0.7301 0
M  V30 17 C 2.0517 1.8678 1.5709 0
M  V30 18 N 0.8824 1.8952 2.3043 0
M  V30 19 C 3.9361 1.6354 -0.3002 0
M  V30 20 C 3.3905 2.1377 1.9012 0
M  V30 21 N 4.3301 2.0133 0.9354 0
M  V30 22 N 3.7923 2.5212 3.1598 0
M  V30 23 H -2.8322 -4.3425 1.0339 0
M  V30 24 H -0.9102 -1.4537 0.2715 0
M  V30 25 H -3.3162 -0.8771 0.7409 0
M  V30 26 H -4.301 -0.1581 -0.5264 0
M  V30 27 H 1.0394 -0.9536 -1.09 0
M  V30 28 H -2.4611 -0.3497 -2.1517 0
M  V30 29 H 0.0201 -1.6662 -3.0468 0
M  V30 30 H -0.0786 1.5931 -1.7663 0
M  V30 31 H -1.1167 1.4944 1.6788 0
M  V30 32 H 4.726 1.5528 -1.0416 0
M  V30 33 H 3.0994 2.6301 3.8863 0
M  V30 34 H 4.77 2.7075 3.3133 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 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 7 9
M  V30 23 1 11 12
M  V30 24 1 17 18
M  V30 25 1 20 21
M  V30 26 1 5 23
M  V30 27 1 6 24
M  V30 28 1 7 25
M  V30 29 1 7 26
M  V30 30 1 8 27
M  V30 31 1 9 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 15 31
M  V30 35 1 19 32
M  V30 36 1 22 33
M  V30 37 1 22 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6076

>  <DATABASE_ID>
DB02527

>  <SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

$$$$
DB02497
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 1.1946 -0.7166 -0.4777 0 CFG=1
M  V30 2 O 1.9325 -1.8661 -1.0764 0
M  V30 3 O 0.7206 0.4429 -1.4803 0
M  V30 4 O -0.1653 -1.1321 0.2725 0
M  V30 5 O 1.9889 0.0897 0.653 0
M  V30 6 C -0.0042 0.0185 -2.6317 0
M  V30 7 C -0.0606 -1.846 1.4981 0
M  V30 8 C -0.4293 1.2341 -3.4602 0 CFG=2
M  V30 9 C -0.5244 -0.9133 2.6229 0 CFG=2
M  V30 10 N 0.7456 2.0778 -3.8066 0
M  V30 11 C -1.4856 2.0394 -2.6957 0
M  V30 12 O 0.3287 0.2554 2.6447 0
M  V30 13 C -0.4744 -1.5958 3.9912 0
M  V30 14 O -2.4029 1.5928 -2.0248 0
M  V30 15 O -1.3674 3.3779 -2.8673 0
M  V30 16 O 0.8548 -1.9944 4.3098 0
M  V30 17 H 1.3708 0.4653 1.3191 0
M  V30 18 H 0.6431 -0.6319 -3.2305 0
M  V30 19 H -0.8764 -0.5628 -2.3136 0
M  V30 20 H 0.9706 -2.1817 1.6509 0
M  V30 21 H -0.7052 -2.7278 1.435 0
M  V30 22 H -0.9003 0.906 -4.3931 0
M  V30 23 H -1.5392 -0.5584 2.4099 0
M  V30 24 H 1.2958 2.196 -2.9516 0
M  V30 25 H 0.3906 3.0147 -4.0201 0
M  V30 26 H -0.0551 0.8606 3.3099 0
M  V30 27 H -0.8016 -0.9046 4.7744 0
M  V30 28 H -1.1167 -2.481 4.0164 0
M  V30 29 H -2.1142 3.7478 -2.3512 0
M  V30 30 H 1.4441 -1.2495 4.0844 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 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 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 10 24
M  V30 24 1 10 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 28 1 15 29
M  V30 29 1 16 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 1 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444182

>  <DATABASE_ID>
DB02497

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

$$$$
DB02504
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 P -6.335 2.1617 3.2839 0
M  V30 2 O -6.8272 1.2328 4.34 0
M  V30 3 O -7.4568 2.457 2.1791 0
M  V30 4 O -6.0758 3.6366 3.8499 0
M  V30 5 C -4.8711 1.7252 2.3789 0
M  V30 6 C -4.9848 0.3758 1.6753 0
M  V30 7 C -3.7424 0.04 0.8575 0
M  V30 8 O -2.6261 -0.0545 1.7403 0
M  V30 9 C -1.4039 -0.3094 1.1799 0
M  V30 10 C -1.1609 -0.5609 -0.1734 0
M  V30 11 C -0.344 -0.3115 2.0823 0
M  V30 12 C 0.1581 -0.8126 -0.6216 0
M  V30 13 C 0.9692 -0.5541 1.6683 0
M  V30 14 C 1.2001 -0.8046 0.306 0
M  V30 15 C 0.721 -1.1083 -1.9041 0
M  V30 16 N 2.3689 -1.0638 -0.3899 0
M  V30 17 C 2.0892 -1.2648 -1.729 0
M  V30 18 C -0.0379 -1.2273 -3.1941 0
M  V30 19 C 3.6954 -1.1645 0.2227 0
M  V30 20 C 3.1425 -1.5743 -2.7403 0
M  V30 21 C -0.304 -2.6646 -3.6092 0
M  V30 22 C 4.5676 0.0376 -0.0507 0
M  V30 23 O -0.2368 -3.0432 -4.7762 0
M  V30 24 N -0.7133 -3.5268 -2.6338 0
M  V30 25 C 5.8721 -0.1414 -0.5374 0
M  V30 26 C 4.1245 1.342 0.2175 0
M  V30 27 C 6.7024 0.9565 -0.7705 0
M  V30 28 C 4.9562 2.4385 -0.0168 0
M  V30 29 C 6.2436 2.2459 -0.5119 0
M  V30 30 H -8.3498 2.5429 2.5607 0
M  V30 31 H -6.7349 3.9116 4.5131 0
M  V30 32 H -4.6615 2.5092 1.6427 0
M  V30 33 H -4.0286 1.7109 3.0789 0
M  V30 34 H -5.8634 0.377 1.0207 0
M  V30 35 H -5.1484 -0.3987 2.4339 0
M  V30 36 H -3.9027 -0.9216 0.356 0
M  V30 37 H -3.5741 0.8243 0.1096 0
M  V30 38 H -1.9633 -0.5691 -0.9008 0
M  V30 39 H -0.5395 -0.115 3.1346 0
M  V30 40 H 1.7744 -0.5381 2.3954 0
M  V30 41 H -1.0048 -0.7166 -3.1253 0
M  V30 42 H 0.5254 -0.7364 -3.9962 0
M  V30 43 H 3.5843 -1.2991 1.3028 0
M  V30 44 H 4.148 -2.0866 -0.1595 0
M  V30 45 H 3.7589 -2.4202 -2.4218 0
M  V30 46 H 3.7873 -0.7051 -2.9006 0
M  V30 47 H 2.702 -1.8418 -3.7054 0
M  V30 48 H -0.9101 -4.4828 -2.8947 0
M  V30 49 H -0.7253 -3.2726 -1.6544 0
M  V30 50 H 6.2527 -1.1394 -0.7436 0
M  V30 51 H 3.1229 1.5189 0.6047 0
M  V30 52 H 7.7082 0.8057 -1.1539 0
M  V30 53 H 4.5966 3.4441 0.1865 0
M  V30 54 H 6.8892 3.1008 -0.6949 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 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 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 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 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 13 14
M  V30 30 1 16 17
M  V30 31 1 28 29
M  V30 32 1 3 30
M  V30 33 1 4 31
M  V30 34 1 5 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 7 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 13 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 20 46
M  V30 49 1 20 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 27 52
M  V30 55 1 28 53
M  V30 56 1 29 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3711

>  <DATABASE_ID>
DB02504

>  <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

$$$$
DB01956
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 -0.319 1.8354 -0.9573 0
M  V30 2 O 0.4254 2.27 -2.1289 0
M  V30 3 O -0.0376 2.5404 0.288 0
M  V30 4 O -1.7156 1.4752 -1.1734 0 CHG=-1
M  V30 5 C 0.391 0.2638 -0.6271 0
M  V30 6 C -0.3056 -0.2992 0.5832 0
M  V30 7 N 0.2639 -1.6443 0.9096 0 CHG=1
M  V30 8 H 0.2523 -0.3705 -1.5083 0
M  V30 9 H 1.4635 0.3982 -0.4535 0
M  V30 10 H -1.3763 -0.461 0.4274 0
M  V30 11 H -0.1649 0.3079 1.4824 0
M  V30 12 H 0.1297 -2.293 0.1249 0
M  V30 13 H -0.2089 -2.0306 1.7342 0
M  V30 14 H 1.2672 -1.5709 1.1156 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 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 7 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4068592

>  <DATABASE_ID>
DB01956

>  <SMILES>
NCCS(O)(=O)=O

$$$$
DB02427
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 3.6185 0.8643 1.4147 0
M  V30 2 C 2.6386 0.0683 1.9506 0
M  V30 3 C 4.9698 0.473 1.625 0
M  V30 4 C 1.3122 0.4787 1.7015 0
M  V30 5 C 2.8779 -1.083 2.7051 0
M  V30 6 C 0.2512 -0.2836 2.2328 0
M  V30 7 C 1.0738 1.7382 0.8811 0
M  V30 8 C 1.8105 -1.8279 3.2119 0
M  V30 9 C 0.4941 -1.4373 2.9775 0
M  V30 10 N -0.3428 2.0181 0.5856 0
M  V30 11 O -0.4533 -2.2567 3.5258 0
M  V30 12 C -0.9856 1.4877 -0.5249 0
M  V30 13 C -1.005 2.9948 1.4447 0
M  V30 14 C -1.8121 -1.9473 3.2389 0
M  V30 15 C -0.4513 0.4217 -1.2645 0
M  V30 16 C -2.2213 1.969 -0.9729 0
M  V30 17 C -1.1124 -0.1471 -2.3895 0
M  V30 18 C -2.8713 1.4246 -2.0918 0
M  V30 19 C -0.6418 -1.2234 -3.1489 0
M  V30 20 C -2.3332 0.3716 -2.8112 0
M  V30 21 N -1.2852 -1.6942 -4.2258 0
M  V30 22 N 0.5589 -1.8585 -2.8656 0
M  V30 23 N -2.9982 -0.1022 -3.8701 0
M  V30 24 C -2.4415 -1.1114 -4.5396 0
M  V30 25 N -3.1108 -1.5856 -5.6294 0
M  V30 26 H 5.2218 0.4826 2.6905 0
M  V30 27 H 5.6107 1.206 1.1255 0
M  V30 28 H 5.172 -0.5053 1.177 0
M  V30 29 H 3.8819 -1.4322 2.9209 0
M  V30 30 H -0.7662 0.0424 2.0445 0
M  V30 31 H 1.6465 1.6935 -0.0541 0
M  V30 32 H 1.496 2.582 1.4435 0
M  V30 33 H 2.0085 -2.7234 3.7962 0
M  V30 34 H -1.9919 2.6385 1.7611 0
M  V30 35 H -1.1125 3.9545 0.9279 0
M  V30 36 H -0.4344 3.1765 2.3626 0
M  V30 37 H -2.0942 -0.9797 3.667 0
M  V30 38 H -2.4355 -2.7134 3.7101 0
M  V30 39 H -2.0066 -1.9765 2.1615 0
M  V30 40 H 0.5029 -0.0085 -0.9765 0
M  V30 41 H -2.7135 2.7991 -0.474 0
M  V30 42 H -3.8251 1.8429 -2.4057 0
M  V30 43 H 0.7808 -2.0335 -1.8964 0
M  V30 44 H 0.7671 -2.5994 -3.5236 0
M  V30 45 H -2.6894 -2.3325 -6.1516 0
M  V30 46 H -3.9742 -1.1392 -5.8819 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 24 25
M  V30 25 1 8 9
M  V30 26 1 18 20
M  V30 27 1 23 24
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 13 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 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 18 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447021

>  <DATABASE_ID>
DB02427

>  <SMILES>
COC1=CC(CN(C)C2=CC=C3N=C(N)N=C(N)C3=C2)=C(OC)C=C1

$$$$
DB02190
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 2.053 2.9226 -0.7102 0
M  V30 2 C 1.2645 2.037 -0.9659 0
M  V30 3 O 1.0614 1.5888 -2.2115 0
M  V30 4 C 0.3439 1.3515 0.0519 0
M  V30 5 O -0.1971 2.0306 0.9189 0
M  V30 6 C 0.0899 -0.1252 -0.1466 0 CFG=1
M  V30 7 C 1.3533 -0.8841 -0.4211 0
M  V30 8 C -0.5905 -0.7251 1.0882 0
M  V30 9 O 2.4927 -0.4892 -0.2456 0
M  V30 10 O 1.1261 -2.1206 -0.9046 0
M  V30 11 C -2.082 -0.5681 1.0034 0
M  V30 12 O -2.7287 -0.1788 0.0467 0
M  V30 13 O -2.6932 -0.9463 2.1419 0
M  V30 14 H 1.6736 2.1314 -2.7546 0
M  V30 15 H -0.5375 -0.2142 -1.0423 0
M  V30 16 H -0.2362 -0.2498 2.0103 0
M  V30 17 H -0.3927 -1.8006 1.1687 0
M  V30 18 H 2.0171 -2.508 -1.0459 0
M  V30 19 H -3.645 -0.7785 1.9758 0
M  V30 END ATOM
M  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 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 3 14
M  V30 14 1 6 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 10 18
M  V30 18 1 13 19
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
>  <Molecule Name>
5496597

>  <DATABASE_ID>
DB02190

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

$$$$
DB01950
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.8998 3.7064 -1.7713 0
M  V30 2 C 1.7574 3.5241 -0.5163 0
M  V30 3 C 3.1898 5.2941 -1.2501 0
M  V30 4 N 1.5832 4.5716 0.2608 0
M  V30 5 N 1.0488 2.3706 -0.305 0
M  V30 6 N 4.1304 6.1485 -1.8992 0 CHG=1
M  V30 7 C 2.4108 5.5994 -0.1604 0
M  V30 8 C 1.1244 1.206 -1.0219 0
M  V30 9 O 4.7506 5.7082 -2.8742 0
M  V30 10 O 4.2527 7.2857 -1.4242 0 CHG=-1
M  V30 11 O 1.8435 0.9775 -1.9851 0
M  V30 12 N 0.2633 0.2532 -0.5275 0
M  V30 13 C 0.1765 -1.0535 -1.1362 0
M  V30 14 C -0.7907 -1.9256 -0.383 0
M  V30 15 C -2.153 -1.9199 -0.7045 0
M  V30 16 C -0.3524 -2.717 0.6869 0
M  V30 17 C -3.0515 -2.7053 0.0213 0
M  V30 18 C -1.2554 -3.5037 1.4114 0
M  V30 19 C -2.61 -3.5022 1.0798 0
M  V30 20 O -3.5931 -4.2187 1.7043 0
M  V30 21 C -3.1885 -5.0805 2.7605 0
M  V30 22 H 0.4146 2.4249 0.4746 0
M  V30 23 H 2.3976 6.5451 0.3702 0
M  V30 24 H -0.3393 0.4555 0.255 0
M  V30 25 H -0.138 -0.9342 -2.1798 0
M  V30 26 H 1.1759 -1.5044 -1.1532 0
M  V30 27 H -2.5246 -1.3063 -1.5224 0
M  V30 28 H 0.7001 -2.7273 0.9639 0
M  V30 29 H -4.107 -2.6976 -0.2408 0
M  V30 30 H -0.8674 -4.103 2.2283 0
M  V30 31 H -2.492 -5.8456 2.402 0
M  V30 32 H -4.0806 -5.5918 3.1351 0
M  V30 33 H -2.7581 -4.511 3.5908 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 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 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 4 7
M  V30 22 1 18 19
M  V30 23 1 5 22
M  V30 24 1 7 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 18 30
M  V30 32 1 21 31
M  V30 33 1 21 32
M  V30 34 1 21 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448014

>  <DATABASE_ID>
DB01950

>  <SMILES>
COC1=CC=C(CNC(=O)NC2=NC=C(S2)[N+]([O-])=O)C=C1

$$$$
DB01975
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 P -0.0818 -2.9483 -1.1458 0 CFG=1
M  V30 2 O -0.7912 -4.2121 -1.5148 0
M  V30 3 O -0.9093 -1.5977 -1.4148 0
M  V30 4 O 0.0712 -2.8579 0.459 0
M  V30 5 C 1.5698 -2.7209 -1.7473 0
M  V30 6 C -1.857 -1.5596 -2.4769 0
M  V30 7 P 2.3436 -1.1448 -1.5233 0 CFG=1
M  V30 8 C -1.1821 -1.3701 -3.8378 0 CFG=1
M  V30 9 O 1.7938 0.0172 -2.2832 0
M  V30 10 O 2.4146 -0.9354 0.0696 0
M  V30 11 O 3.8929 -1.3876 -1.8787 0
M  V30 12 O -0.4091 -2.5654 -4.1334 0
M  V30 13 C -2.2034 -1.2184 -4.9704 0 CFG=1
M  V30 14 C 2.5104 0.3883 0.5627 0
M  V30 15 C -0.9586 -3.1785 -5.3026 0 CFG=1
M  V30 16 O -1.6504 -0.4486 -6.0523 0
M  V30 17 C -2.3944 -2.6628 -5.4091 0 CFG=2
M  V30 18 C 2.4216 0.3848 2.0846 0 CFG=1
M  V30 19 O -0.1885 -2.7245 -6.4133 0
M  V30 20 O -2.9607 -2.7786 -6.7057 0
M  V30 21 O 2.5338 1.7299 2.5854 0
M  V30 22 C 1.0928 -0.1536 2.6101 0 CFG=1
M  V30 23 C 1.6762 1.8457 3.7544 0 CFG=2
M  V30 24 O 1.0312 -1.5722 2.7011 0
M  V30 25 C 1.0589 0.4639 3.9981 0 CFG=2
M  V30 26 N 0.6874 2.8816 3.5094 0
M  V30 27 O 1.8886 -0.3169 4.8773 0
M  V30 28 C -0.1935 3.3572 4.4432 0
M  V30 29 C 0.4579 3.5668 2.3461 0
M  V30 30 N -0.3146 2.9749 5.7238 0
M  V30 31 C -0.9457 4.3099 3.7768 0
M  V30 32 N -0.5353 4.4238 2.464 0
M  V30 33 C -1.2991 3.6624 6.338 0
M  V30 34 C -1.9473 4.9557 4.5211 0
M  V30 35 N -2.1092 4.611 5.8195 0
M  V30 36 N -2.7724 5.9214 3.9927 0
M  V30 37 H -0.7582 -3.146 0.8952 0
M  V30 38 H 1.6045 -2.9519 -2.8147 0
M  V30 39 H 2.1945 -3.4816 -1.2656 0
M  V30 40 H -2.4592 -2.4732 -2.4448 0
M  V30 41 H -2.5249 -0.7162 -2.2738 0
M  V30 42 H -0.4778 -0.533 -3.8023 0
M  V30 43 H 4.402 -0.5557 -1.9194 0
M  V30 44 H -3.1345 -0.7282 -4.6737 0
M  V30 45 H 3.4603 0.829 0.2407 0
M  V30 46 H 1.7076 1.005 0.1426 0
M  V30 47 H -0.9044 -4.2697 -5.2428 0
M  V30 48 H -0.8118 -0.8846 -6.3199 0
M  V30 49 H -3.0342 -3.1914 -4.6937 0
M  V30 50 H 3.2535 -0.2082 2.4861 0
M  V30 51 H 0.5837 -3.316 -6.4443 0
M  V30 52 H -2.4808 -2.1311 -7.2603 0
M  V30 53 H 0.2469 0.2125 2.016 0
M  V30 54 H 2.2994 2.1819 4.5905 0
M  V30 55 H 1.0312 -1.925 1.7833 0
M  V30 56 H 0.055 0.4725 4.4317 0
M  V30 57 H 1.6939 -1.2492 4.6442 0
M  V30 58 H 1.0381 3.408 1.4456 0
M  V30 59 H -1.4648 3.4222 7.3846 0
M  V30 60 H -2.6512 6.1987 3.0295 0
M  V30 61 H -3.4568 6.3474 4.5961 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 2 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 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 18 21
M  V30 21 1 18 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 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 1 15 17
M  V30 37 1 23 25
M  V30 38 1 31 32
M  V30 39 1 34 35
M  V30 40 1 4 37
M  V30 41 1 5 38
M  V30 42 1 5 39
M  V30 43 1 6 40
M  V30 44 1 6 41
M  V30 45 1 8 42
M  V30 46 1 11 43
M  V30 47 1 13 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 17 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 20 52
M  V30 56 1 22 53
M  V30 57 1 23 54
M  V30 58 1 24 55
M  V30 59 1 25 56
M  V30 60 1 27 57
M  V30 61 1 29 58
M  V30 62 1 33 59
M  V30 63 1 36 60
M  V30 64 1 36 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 7 8 13 15 17 18 22 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446724

>  <DATABASE_ID>
DB01975

>  <SMILES>
[H][C@]1(O)O[C@]([H])(COP(O)(=O)CP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

$$$$
DB02156
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 -1.1578 -0.1653 -0.9923 0
M  V30 2 O -2.533 -0.5624 -1.1928 0
M  V30 3 O -0.4456 0.6504 -1.9441 0
M  V30 4 O -0.3459 -1.5457 -0.8109 0
M  V30 5 C -0.9796 0.4883 0.6394 0
M  V30 6 C 0.3916 1.0239 0.8382 0
M  V30 7 O 0.6274 2.1665 1.2168 0
M  V30 8 C 1.534 0.031 0.6862 0
M  V30 9 O 1.6122 -0.9883 1.3422 0
M  V30 10 O 2.4162 0.3956 -0.2433 0
M  V30 11 H -0.9315 -2.2876 -1.0832 0
M  V30 12 H -1.2192 -0.2812 1.3761 0
M  V30 13 H -1.702 1.305 0.7328 0
M  V30 14 H 3.0991 -0.305 -0.2572 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 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 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
440717

>  <DATABASE_ID>
DB02156

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

$$$$
DB01895
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 1.6171 3.1552 -0.5657 0 CFG=2
M  V30 2 O 1.9053 2.8878 -2.0062 0
M  V30 3 O 2.9014 3.1427 0.3842 0
M  V30 4 O 0.6064 2.0937 0.1022 0
M  V30 5 O 0.8983 4.5577 -0.2766 0
M  V30 6 C 2.8261 3.5305 1.6675 0
M  V30 7 C -0.5829 1.8088 -0.6196 0
M  V30 8 O 1.8231 4.0378 2.1616 0
M  V30 9 C 4.1367 3.272 2.4156 0 CFG=1
M  V30 10 C -1.3411 0.6876 0.0821 0 CFG=1
M  V30 11 N 4.6528 4.5719 2.8993 0
M  V30 12 C 3.8803 2.3151 3.5764 0
M  V30 13 O -2.4958 0.292 -0.6732 0
M  V30 14 C -0.4971 -0.5731 0.2535 0 CFG=1
M  V30 15 C 3.7557 0.8982 3.0952 0
M  V30 16 C -2.6849 -1.1385 -0.4774 0 CFG=2
M  V30 17 O 0.408 -0.517 1.354 0
M  V30 18 C -1.5778 -1.616 0.4747 0 CFG=2
M  V30 19 O 4.4778 -0.0301 3.4124 0
M  V30 20 O 2.7052 0.7031 2.2769 0
M  V30 21 N -2.6538 -1.7977 -1.7712 0
M  V30 22 O -2.018 -1.5475 1.8427 0
M  V30 23 C -2.9375 -3.1205 -1.9795 0
M  V30 24 C -2.3594 -1.2462 -2.9896 0
M  V30 25 N -3.2847 -4.0372 -1.0627 0
M  V30 26 C -2.7745 -3.3139 -3.3408 0
M  V30 27 N -2.4036 -2.137 -3.9589 0
M  V30 28 C -3.4812 -5.2404 -1.64 0
M  V30 29 C -3.0013 -4.6134 -3.8242 0
M  V30 30 N -3.3592 -5.5757 -2.9427 0
M  V30 31 N -2.8757 -4.9546 -5.1509 0
M  V30 32 H 0.7868 4.7091 0.6876 0
M  V30 33 H -1.2061 2.7079 -0.6775 0
M  V30 34 H -0.3388 1.5136 -1.6463 0
M  V30 35 H 4.8719 2.8509 1.7202 0
M  V30 36 H -1.6725 1.0519 1.0637 0
M  V30 37 H 3.9677 5.0012 3.526 0
M  V30 38 H 5.4964 4.4292 3.455 0
M  V30 39 H 4.7238 2.3361 4.2781 0
M  V30 40 H 2.9811 2.5704 4.1491 0
M  V30 41 H 0.0642 -0.7988 -0.6608 0
M  V30 42 H -3.688 -1.2852 -0.0612 0
M  V30 43 H 0.7883 0.3879 1.3516 0
M  V30 44 H -1.2243 -2.6362 0.3024 0
M  V30 45 H 2.6931 -0.2744 2.1365 0
M  V30 46 H -1.1973 -1.5199 2.3754 0
M  V30 47 H -2.1223 -0.1973 -3.1194 0
M  V30 48 H -3.7736 -6.0457 -0.9718 0
M  V30 49 H -2.6201 -4.2426 -5.8197 0
M  V30 50 H -3.0659 -5.906 -5.4201 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 7 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 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 16 21
M  V30 21 1 18 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 16 18
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 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 14 41
M  V30 44 1 16 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 20 45
M  V30 48 1 22 46
M  V30 49 1 24 47
M  V30 50 1 28 48
M  V30 51 1 31 49
M  V30 52 1 31 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 9 10 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444700

>  <DATABASE_ID>
DB01895

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

$$$$
DB02091
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 S 1.289 -1.4502 -0.4832 0
M  V30 2 C -0.022 -0.3173 -0.3499 0
M  V30 3 C 0.5431 -2.1931 -1.8245 0
M  V30 4 C 0.0105 0.7051 0.72 0
M  V30 5 C -0.9397 -0.6066 -1.3621 0
M  V30 6 N -0.6035 -1.6729 -2.1888 0
M  V30 7 C 1.1936 -3.3491 -2.4973 0
M  V30 8 N 1.0959 0.6635 1.5253 0
M  V30 9 C -0.9797 1.6451 0.9067 0
M  V30 10 C -2.2276 0.068 -1.6788 0
M  V30 11 C 1.1836 1.5596 2.5091 0
M  V30 12 C -0.7943 2.5233 1.9485 0
M  V30 13 N 0.2738 2.5005 2.7595 0
M  V30 14 N 2.2807 1.5097 3.3151 0
M  V30 15 H 0.5803 -3.6993 -3.3339 0
M  V30 16 H 2.1744 -3.0679 -2.8938 0
M  V30 17 H 1.3209 -4.1842 -1.8011 0
M  V30 18 H -1.8636 1.724 0.2969 0
M  V30 19 H -2.0626 1.1194 -1.9322 0
M  V30 20 H -2.9199 -0.0017 -0.8345 0
M  V30 21 H -2.7134 -0.4035 -2.5399 0
M  V30 22 H -1.5249 3.2967 2.1679 0
M  V30 23 H 2.3526 2.1818 4.0577 0
M  V30 24 H 2.9688 0.8019 3.1296 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 5 6
M  V30 15 1 12 13
M  V30 16 1 7 15
M  V30 17 1 7 16
M  V30 18 1 7 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 12 22
M  V30 24 1 14 23
M  V30 25 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447956

>  <DATABASE_ID>
DB02091

>  <SMILES>
CC1=NC(C)=C(S1)C1=NC(N)=NC=C1

$$$$
DB02221
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 3.6115 -1.5583 -3.858 0
M  V30 2 O 4.9967 -1.1533 -3.8893 0
M  V30 3 O 3.2021 -2.9391 -3.9635 0
M  V30 4 N 2.8638 -0.7591 -5.131 0
M  V30 5 C 2.8212 -0.8233 -2.455 0
M  V30 6 C 3.3424 0.3526 -1.9089 0
M  V30 7 C 1.7167 -1.4525 -1.872 0
M  V30 8 C 2.7333 0.9176 -0.7859 0
M  V30 9 C 1.1097 -0.884 -0.7478 0
M  V30 10 C 1.6073 0.3117 -0.2096 0
M  V30 11 C 0.9979 0.9536 0.9883 0
M  V30 12 O 1.6789 1.6599 1.7226 0
M  V30 13 N -0.348 0.7369 1.1855 0
M  V30 14 C -1.0256 1.332 2.3154 0
M  V30 15 C -2.4083 0.783 2.4863 0
M  V30 16 C -3.4865 1.3138 1.7743 0
M  V30 17 C -2.6564 -0.2919 3.3427 0
M  V30 18 F -3.2875 2.3319 0.926 0
M  V30 19 C -4.7731 0.8046 1.9152 0
M  V30 20 F -1.6489 -0.8417 4.0339 0
M  V30 21 C -3.9351 -0.8168 3.499 0
M  V30 22 C -4.9843 -0.2591 2.7814 0
M  V30 23 F -6.2184 -0.7585 2.9226 0
M  V30 24 H 2.3521 -1.429 -5.7061 0
M  V30 25 H 3.555 -0.2174 -5.6512 0
M  V30 26 H 4.2181 0.8298 -2.3439 0
M  V30 27 H 1.3321 -2.3862 -2.2777 0
M  V30 28 H 3.1393 1.8326 -0.3567 0
M  V30 29 H 0.2743 -1.4034 -0.2868 0
M  V30 30 H -0.898 0.2755 0.4758 0
M  V30 31 H -0.426 1.1689 3.219 0
M  V30 32 H -1.059 2.4169 2.1584 0
M  V30 33 H -5.5984 1.2311 1.3562 0
M  V30 34 H -4.109 -1.6498 4.1709 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 1 17 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 9 10
M  V30 24 1 21 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 19 33
M  V30 35 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446241

>  <DATABASE_ID>
DB02221

>  <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=C(F)C=C1F

$$$$
DB02077
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 O -7.2543 -0.3111 -3.0371 0
M  V30 2 N -6.391 -0.9756 -3.6124 0 CHG=1
M  V30 3 O -6.4339 -1.3911 -4.774 0 CHG=-1
M  V30 4 N -5.3303 -1.2409 -2.8487 0
M  V30 5 C -4.2244 -1.949 -3.1939 0
M  V30 6 N -3.3315 -2.072 -2.2634 0
M  V30 7 N -4.1231 -2.4661 -4.4391 0
M  V30 8 C -2.1059 -2.813 -2.5512 0
M  V30 9 C -1.2049 -2.774 -1.3157 0
M  V30 10 C -0.6605 -1.3664 -1.0408 0
M  V30 11 C 0.323 -1.3139 0.1365 0 CFG=2
M  V30 12 N -0.3193 -1.6701 1.4303 0
M  V30 13 C 0.9725 0.0891 0.2498 0
M  V30 14 O 1.1863 0.8216 -0.71 0
M  V30 15 N 1.3447 0.401 1.5402 0
M  V30 16 C 2.039 1.6192 1.8884 0 CFG=1
M  V30 17 C 1.9194 1.9873 3.3639 0
M  V30 18 C 3.5471 1.5156 1.6822 0
M  V30 19 N 3.0148 2.9352 3.5648 0
M  V30 20 C 4.1573 2.3836 2.7832 0 CFG=2
M  V30 21 C 5.0062 3.516 2.1922 0
M  V30 22 O 6.1708 3.3707 1.8367 0
M  V30 23 N 4.3541 4.7041 2.0308 0
M  V30 24 H -5.3094 -0.8931 -1.9048 0
M  V30 25 H -4.8633 -2.3245 -5.1233 0
M  V30 26 H -3.3184 -2.9935 -4.7419 0
M  V30 27 H -2.3445 -3.8596 -2.7743 0
M  V30 28 H -1.5741 -2.3831 -3.4081 0
M  V30 29 H -0.3636 -3.4593 -1.4733 0
M  V30 30 H -1.7675 -3.1414 -0.4499 0
M  V30 31 H -0.1569 -1.0051 -1.9467 0
M  V30 32 H -1.4895 -0.6705 -0.8575 0
M  V30 33 H 1.1468 -2.0172 -0.0351 0
M  V30 34 H -1.1662 -1.1038 1.5209 0
M  V30 35 H -0.6528 -2.6326 1.3703 0
M  V30 36 H 1.1001 -0.2995 2.2381 0
M  V30 37 H 1.646 2.437 1.2695 0
M  V30 38 H 0.9501 2.4393 3.5949 0
M  V30 39 H 2.0501 1.1095 4.009 0
M  V30 40 H 3.8841 0.4788 1.8081 0
M  V30 41 H 3.8243 1.8297 0.6698 0
M  V30 42 H 3.2715 2.9939 4.5502 0
M  V30 43 H 4.7962 1.7827 3.441 0
M  V30 44 H 3.4072 4.7917 2.3828 0
M  V30 45 H 4.8368 5.4939 1.6299 0
M  V30 END ATOM
M  V30 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 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 13 14
M  V30 14 1 13 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 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 19 20
M  V30 24 1 4 24
M  V30 25 1 7 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 8 28
M  V30 29 1 9 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 10 32
M  V30 33 1 11 33
M  V30 34 1 12 34
M  V30 35 1 12 35
M  V30 36 1 15 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 17 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 23 44
M  V30 45 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 11 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656912

>  <DATABASE_ID>
DB02077

>  <SMILES>
N[C@@H](CCC\N=C(/N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O

$$$$
DB01833
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 1.5986 3.5808 1.2178 0
M  V30 2 C 1.7613 2.4428 1.6323 0
M  V30 3 O 3.0026 1.982 1.8906 0
M  V30 4 C 0.6733 1.3921 1.8756 0 CFG=1
M  V30 5 N -0.6037 2.069 2.1876 0
M  V30 6 C 0.5749 0.4861 0.6477 0
M  V30 7 C -0.1931 -0.8015 0.9272 0
M  V30 8 O -0.2175 -1.6172 -0.245 0
M  V30 9 N -1.2491 -1.1614 -1.0884 0
M  V30 10 C -1.2943 -1.8683 -2.172 0
M  V30 11 N -0.4843 -2.8976 -2.4826 0
M  V30 12 N -2.1997 -1.62 -3.1339 0
M  V30 13 H 3.5782 2.7515 1.6972 0
M  V30 14 H 0.9622 0.8144 2.7612 0
M  V30 15 H -0.7075 2.8634 1.549 0
M  V30 16 H -1.3927 1.4557 1.9943 0
M  V30 17 H 0.1156 1.0274 -0.1901 0
M  V30 18 H 1.5778 0.2191 0.2884 0
M  V30 19 H 0.3148 -1.3768 1.7085 0
M  V30 20 H -1.2161 -0.6138 1.2726 0
M  V30 21 H -0.6956 -3.5521 -3.2157 0
M  V30 22 H 0.2079 -3.1474 -1.7885 0
M  V30 23 H -2.8377 -0.8499 -2.9874 0
M  V30 24 H -2.1266 -2.0164 -4.0553 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 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 11 21
M  V30 21 1 11 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=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439202

>  <DATABASE_ID>
DB01833

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

$$$$
DB02295
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 S 0.8696 2.6105 0.158 0
M  V30 2 C 0.8029 0.9803 0.6241 0
M  V30 3 C 1.3097 3.0611 1.7745 0
M  V30 4 N 1.0788 0.7247 1.8703 0
M  V30 5 N 0.4638 0.121 -0.3798 0
M  V30 6 C 1.3763 1.9112 2.5599 0
M  V30 7 C 1.5345 4.5278 2.0661 0
M  V30 8 C 0.3523 -1.2365 -0.1841 0
M  V30 9 C 1.7091 1.8074 3.9894 0
M  V30 10 C 2.9791 4.8284 2.4626 0
M  V30 11 C 0.5269 5.0829 3.0721 0
M  V30 12 O 0.525 -1.8048 0.8894 0
M  V30 13 C -0.0167 -1.9744 -1.3922 0
M  V30 14 O 2.0063 2.754 4.7087 0
M  V30 15 N 1.6386 0.5089 4.4437 0
M  V30 16 N -0.4138 -3.3019 -1.4105 0
M  V30 17 C -0.0398 -1.5584 -2.7205 0
M  V30 18 C 1.919 0.1165 5.8035 0
M  V30 19 C -0.6946 -3.6981 -2.6953 0
M  V30 20 C -0.5401 -4.1673 -0.2544 0
M  V30 21 C -0.4806 -2.6295 -3.5309 0
M  V30 22 C 0.6556 -0.0687 6.6445 0
M  V30 23 N -0.6582 -2.6956 -4.8988 0
M  V30 24 C -0.0602 1.2579 6.9348 0
M  V30 25 C -0.7027 -1.6026 -5.7456 0
M  V30 26 N -1.2778 1.0839 7.7528 0
M  V30 27 O -0.617 -0.4374 -5.3657 0
M  V30 28 C -0.8861 -1.9468 -7.1543 0
M  V30 29 C -2.0691 2.3186 7.7271 0
M  V30 30 C -0.9615 0.7374 9.1402 0
M  V30 31 N -1.2436 -1.0417 -8.1405 0
M  V30 32 C -0.7337 -3.1683 -7.8044 0
M  V30 33 C -1.3345 -1.6721 -9.3581 0
M  V30 34 C -1.5089 0.3698 -7.9432 0
M  V30 35 C -1.0186 -2.9957 -9.1807 0
M  V30 36 N -0.9699 -3.9906 -10.1318 0
M  V30 37 C -1.287 -3.8495 -11.4511 0
M  V30 38 O -1.2287 -4.7767 -12.2506 0
M  V30 39 H 0.2649 0.5332 -1.2759 0
M  V30 40 H 1.3616 5.0902 1.137 0
M  V30 41 H 3.678 4.4477 1.7093 0
M  V30 42 H 3.2555 4.3854 3.4218 0
M  V30 43 H 3.1354 5.9097 2.5451 0
M  V30 44 H 0.6384 6.169 3.1646 0
M  V30 45 H -0.5002 4.8804 2.7485 0
M  V30 46 H 0.6471 4.6573 4.0708 0
M  V30 47 H 1.3745 -0.1885 3.7478 0
M  V30 48 H 0.2416 -0.5787 -3.0827 0
M  V30 49 H 2.5892 0.8462 6.2709 0
M  V30 50 H 2.455 -0.8368 5.7439 0
M  V30 51 H -1.0253 -4.7076 -2.901 0
M  V30 52 H 0.4518 -4.3123 0.1798 0
M  V30 53 H -0.9451 -5.1336 -0.5668 0
M  V30 54 H -1.2266 -3.7023 0.4573 0
M  V30 55 H 0.9558 -0.5477 7.5827 0
M  V30 56 H -0.0319 -0.7552 6.1347 0
M  V30 57 H -0.8302 -3.6134 -5.279 0
M  V30 58 H 0.6296 1.967 7.4105 0
M  V30 59 H -0.3527 1.6937 5.9717 0
M  V30 60 H -2.3698 2.5635 6.7022 0
M  V30 61 H -1.5179 3.1717 8.1396 0
M  V30 62 H -2.9951 2.1954 8.3001 0
M  V30 63 H -0.3172 1.4848 9.6172 0
M  V30 64 H -0.4707 -0.238 9.2061 0
M  V30 65 H -1.8798 0.6509 9.7328 0
M  V30 66 H -0.4297 -4.0981 -7.3424 0
M  V30 67 H -1.6096 -1.1106 -10.2411 0
M  V30 68 H -2.2858 0.477 -7.1822 0
M  V30 69 H -1.8604 0.8081 -8.8812 0
M  V30 70 H -0.5795 0.8572 -7.6392 0
M  V30 71 H -0.6828 -4.9192 -9.8513 0
M  V30 72 H -1.6033 -2.8395 -11.751 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 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 13 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 17 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 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 28 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 4 6
M  V30 39 2 19 21
M  V30 40 2 33 35
M  V30 41 1 5 39
M  V30 42 1 7 40
M  V30 43 1 10 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 11 46
M  V30 49 1 15 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 18 50
M  V30 53 1 19 51
M  V30 54 1 20 52
M  V30 55 1 20 53
M  V30 56 1 20 54
M  V30 57 1 22 55
M  V30 58 1 22 56
M  V30 59 1 23 57
M  V30 60 1 24 58
M  V30 61 1 24 59
M  V30 62 1 29 60
M  V30 63 1 29 61
M  V30 64 1 29 62
M  V30 65 1 30 63
M  V30 66 1 30 64
M  V30 67 1 30 65
M  V30 68 1 32 66
M  V30 69 1 33 67
M  V30 70 1 34 68
M  V30 71 1 34 69
M  V30 72 1 34 70
M  V30 73 1 36 71
M  V30 74 1 37 72
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448379

>  <DATABASE_ID>
DB02295

>  <SMILES>
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C

$$$$
DB02037
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 1.9911 1.4547 -0.7654 0
M  V30 2 C 1.0864 0.766 -0.2963 0
M  V30 3 N 1.0948 0.3347 0.9939 0
M  V30 4 C -0.0856 0.3421 -1.1296 0
M  V30 5 C 0.1099 -0.446 1.5057 0
M  V30 6 N -0.1047 0.7389 -2.4506 0
M  V30 7 C -0.9996 -0.4113 -0.4877 0
M  V30 8 N -0.9123 -0.8242 0.8127 0
M  V30 9 N 0.2372 -0.8232 2.7943 0
M  V30 10 O -2.15 -0.802 -1.1499 0
M  V30 11 H 1.8796 0.6146 1.5557 0
M  V30 12 H -0.6229 0.2121 -3.139 0
M  V30 13 H 0.7122 1.2683 -2.7549 0
M  V30 14 H 1.0072 -0.5638 3.3889 0
M  V30 15 H -0.4967 -1.4063 3.1779 0
M  V30 16 H -2.2206 -0.2215 -1.9238 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 8
M  V30 11 1 3 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 9 14
M  V30 15 1 9 15
M  V30 16 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2733981

>  <DATABASE_ID>
DB02037

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

$$$$
DB01832
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 P 0.7279 0.9707 -0.3234 0 CFG=2
M  V30 2 O -0.3865 1.0172 -1.3207 0
M  V30 3 O 2.0529 0.3505 -0.9998 0
M  V30 4 C 0.4478 -0.0311 1.1065 0
M  V30 5 C 1.2644 2.5684 0.2403 0
M  V30 6 C 0.1807 -1.4859 0.8347 0
M  V30 7 O 0.6912 -2.3502 1.5559 0
M  V30 8 C -0.7322 -1.884 -0.2961 0
M  V30 9 C -2.103 -1.2966 -0.2014 0
M  V30 10 O -2.5324 -0.5724 0.6812 0
M  V30 11 O -2.8888 -1.664 -1.233 0
M  V30 12 H 2.2574 0.7211 -1.8829 0
M  V30 13 H 1.3356 0.0268 1.7471 0
M  V30 14 H -0.3851 0.3689 1.6922 0
M  V30 15 H 1.5702 3.1926 -0.604 0
M  V30 16 H 2.1134 2.4772 0.9237 0
M  V30 17 H 0.4547 3.0792 0.769 0
M  V30 18 H -0.2642 -1.6031 -1.2432 0
M  V30 19 H -0.8343 -2.9752 -0.2765 0
M  V30 20 H -3.7292 -1.1815 -1.0848 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 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 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 5 15
M  V30 15 1 5 16
M  V30 16 1 5 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 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446167

>  <DATABASE_ID>
DB01832

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

$$$$
DB02302
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5821 -0.6862 3.2057 0
M  V30 2 C 3.713 0.1647 3.0868 0
M  V30 3 O 3.17 0.7435 4.1776 0
M  V30 4 C 3.085 0.6559 1.7772 0 CFG=1
M  V30 5 N 4.0786 0.5574 0.6896 0
M  V30 6 C 1.8195 -0.1658 1.4951 0
M  V30 7 C 0.9688 0.4051 0.3564 0
M  V30 8 C -0.3199 -0.397 0.1729 0
M  V30 9 N -1.1002 0.1615 -0.9116 0
M  V30 10 C -2.2505 -0.4049 -1.3674 0
M  V30 11 N -2.6989 -1.4817 -0.8184 0
M  V30 12 N -2.8309 0.2573 -2.4071 0
M  V30 13 C -3.9247 -2.0825 -1.3124 0
M  V30 14 C -2.3539 1.4081 -3.1251 0
M  V30 15 H 3.6653 0.3431 4.923 0
M  V30 16 H 2.8358 1.7161 1.9006 0
M  V30 17 H 4.5174 -0.3659 0.7335 0
M  V30 18 H 3.6287 0.6219 -0.2192 0
M  V30 19 H 1.207 -0.2071 2.4057 0
M  V30 20 H 2.0913 -1.2055 1.2684 0
M  V30 21 H 0.7221 1.4526 0.5708 0
M  V30 22 H 1.5315 0.3984 -0.5841 0
M  V30 23 H -0.0694 -1.4414 -0.0471 0
M  V30 24 H -0.9072 -0.3754 1.0983 0
M  V30 25 H -0.8391 1.073 -1.2465 0
M  V30 26 H -3.6943 -0.1344 -2.7565 0
M  V30 27 H -3.8308 -2.3861 -2.3603 0
M  V30 28 H -4.1399 -2.9843 -0.7305 0
M  V30 29 H -4.7791 -1.4078 -1.1953 0
M  V30 30 H -1.3653 1.2203 -3.5552 0
M  V30 31 H -2.304 2.2843 -2.4713 0
M  V30 32 H -3.0375 1.6433 -3.9468 0
M  V30 END ATOM
M  V30 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 9 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 28 1 13 29
M  V30 29 1 14 30
M  V30 30 1 14 31
M  V30 31 1 14 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
169148

>  <DATABASE_ID>
DB02302

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

$$$$
DB02470
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 P -3.712 0.4029 -2.6619 0
M  V30 2 O -5.186 0.2036 -2.7285 0
M  V30 3 O -2.987 -0.1352 -1.3434 0
M  V30 4 O -2.9484 -0.2898 -3.8789 0
M  V30 5 O -3.2867 1.9332 -2.8051 0
M  V30 6 C -1.5811 0.0752 -1.2182 0
M  V30 7 C -1.1109 -0.585 0.0844 0 CFG=1
M  V30 8 O -1.5055 -1.9622 0.0354 0
M  V30 9 C 0.4164 -0.4467 0.2904 0 CFG=1
M  V30 10 O 0.7835 0.9176 0.0213 0
M  V30 11 C 0.8536 -0.8404 1.7163 0 CFG=1
M  V30 12 C 2.1788 1.1797 0.1185 0 CFG=2
M  V30 13 O 0.5972 -2.2133 2.0193 0
M  V30 14 C 2.3584 -0.5887 1.8973 0 CFG=1
M  V30 15 O 2.8657 0.469 -0.8965 0
M  V30 16 C 2.7496 0.8336 1.5054 0 CFG=2
M  V30 17 O 2.7087 -0.8357 3.2748 0
M  V30 18 O 2.2573 1.7451 2.5051 0
M  V30 19 H -3.3629 -1.1427 -4.1052 0
M  V30 20 H -3.9282 2.4136 -3.3588 0
M  V30 21 H -1.0811 -0.3862 -2.0761 0
M  V30 22 H -1.3812 1.1506 -1.213 0
M  V30 23 H -1.6466 -0.1238 0.9233 0
M  V30 24 H -2.4688 -1.9551 -0.1163 0
M  V30 25 H 0.9093 -1.1101 -0.4331 0
M  V30 26 H 0.2979 -0.2453 2.4519 0
M  V30 27 H 2.3156 2.2521 -0.0609 0
M  V30 28 H 1.1526 -2.4395 2.7895 0
M  V30 29 H 2.924 -1.3141 1.3004 0
M  V30 30 H 2.6457 0.9305 -1.7242 0
M  V30 31 H 3.8424 0.9262 1.4949 0
M  V30 32 H 2.1674 -0.222 3.8067 0
M  V30 33 H 2.9467 1.7922 3.193 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 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 14 17
M  V30 17 1 16 18
M  V30 18 1 14 16
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 17 32
M  V30 33 1 18 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449154

>  <DATABASE_ID>
DB02470

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

$$$$
DB02234
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 -0.4676 0.6235 1.2474 0
M  V30 2 C 0.7541 -0.5972 1.1189 0
M  V30 3 C -0.318 1.3744 -0.4009 0
M  V30 4 N 1.9928 -0.2666 1.158 0
M  V30 5 N 0.3353 -1.8647 0.9966 0
M  V30 6 C -0.9115 0.4862 -1.4804 0
M  V30 7 H -0.8568 2.3274 -0.3811 0
M  V30 8 H 0.7305 1.5982 -0.6206 0
M  V30 9 H 2.0334 0.7489 1.2923 0
M  V30 10 H 1.0284 -2.5978 0.9577 0
M  V30 11 H -0.6451 -2.0967 1.0317 0
M  V30 12 H -0.8553 0.9932 -2.4495 0
M  V30 13 H -1.966 0.2648 -1.2841 0
M  V30 14 H -0.3679 -0.459 -1.5741 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 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 6 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5139

>  <DATABASE_ID>
DB02234

>  <SMILES>
CCSC(N)=N

$$$$
DB02391
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 -0.7029 2.1881 -1.4844 0
M  V30 2 C -0.2798 1.5663 -2.4499 0
M  V30 3 N 0.2131 2.1793 -3.5896 0
M  V30 4 C -0.2408 0.1366 -2.5027 0
M  V30 5 C 0.6592 1.4518 -4.5707 0
M  V30 6 N -0.6203 -0.8332 -1.6188 0
M  V30 7 C 0.2458 -0.5544 -3.5724 0
M  V30 8 N 0.7125 0.0893 -4.6395 0
M  V30 9 N 1.1381 2.0657 -5.6757 0
M  V30 10 C -0.3443 -2.0435 -2.2115 0
M  V30 11 C -1.2184 -0.6614 -0.3084 0
M  V30 12 N 0.193 -1.897 -3.4072 0
M  V30 13 C -0.1677 -0.4114 0.7802 0
M  V30 14 N -0.7741 -0.4885 2.1101 0
M  V30 15 C 0.0656 0.0906 3.1835 0
M  V30 16 C -0.7413 0.1432 4.5056 0
M  V30 17 C 1.3834 -0.6879 3.4007 0
M  V30 18 O -1.9253 0.9247 4.3616 0
M  V30 19 O 2.1853 -0.1145 4.4285 0
M  V30 20 H 1.0753 -0.3988 -5.4413 0
M  V30 21 H 1.1266 3.0781 -5.6897 0
M  V30 22 H 1.4956 1.5775 -6.4805 0
M  V30 23 H -0.554 -2.9904 -1.7295 0
M  V30 24 H -1.7859 -1.5759 -0.0948 0
M  V30 25 H -1.9407 0.1602 -0.367 0
M  V30 26 H 0.2819 0.5754 0.6178 0
M  V30 27 H 0.6342 -1.154 0.695 0
M  V30 28 H -1.0524 -1.4392 2.3422 0
M  V30 29 H 0.2982 1.1308 2.9202 0
M  V30 30 H -0.1454 0.5999 5.3025 0
M  V30 31 H -1.0317 -0.8641 4.8245 0
M  V30 32 H 1.1897 -1.7371 3.6527 0
M  V30 33 H 1.9904 -0.6736 2.4904 0
M  V30 34 H -2.3723 0.94 5.2235 0
M  V30 35 H 1.9425 -0.5326 5.2717 0
M  V30 END ATOM
M  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 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 2 10 12
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 11 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 18 34
M  V30 36 1 19 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445732

>  <DATABASE_ID>
DB02391

>  <SMILES>
NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1

$$$$
DB01847
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0763 2.6752 -1.2986 0
M  V30 2 C 0.7365 2.331 -0.3304 0
M  V30 3 N 0.7632 1.0789 0.1949 0
M  V30 4 N 1.5235 3.2022 0.3394 0
M  V30 5 C 0.0296 -0.0296 -0.4181 0 CFG=1
M  V30 6 C 1.0304 -0.7336 -1.3362 0
M  V30 7 C -0.522 -0.9952 0.6512 0
M  V30 8 O 2.2031 -0.969 -1.0797 0
M  V30 9 O 0.4928 -1.14 -2.5036 0
M  V30 10 C -1.4532 -0.2663 1.6279 0
M  V30 11 C -1.2817 -2.1673 0.0204 0
M  V30 12 H 1.5207 0.8475 0.8203 0
M  V30 13 H 2.0293 2.9606 1.175 0
M  V30 14 H 1.55 4.1554 0.0048 0
M  V30 15 H -0.7826 0.3786 -1.0312 0
M  V30 16 H 0.314 -1.4099 1.2301 0
M  V30 17 H 1.2454 -1.5335 -2.9919 0
M  V30 18 H -0.922 0.5184 2.1758 0
M  V30 19 H -1.8595 -0.962 2.3701 0
M  V30 20 H -2.2952 0.1959 1.1014 0
M  V30 21 H -2.1007 -1.8131 -0.6147 0
M  V30 22 H -1.7098 -2.8143 0.7938 0
M  V30 23 H -0.6198 -2.7895 -0.5896 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 7 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 7 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 10 19
M  V30 19 1 10 20
M  V30 20 1 11 21
M  V30 21 1 11 22
M  V30 22 1 11 23
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
>  <Molecule Name>
448879

>  <DATABASE_ID>
DB01847

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

$$$$
DB02500
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 -3.4342 1.7159 -1.1697 0
M  V30 2 C -2.8458 0.7841 -0.6317 0
M  V30 3 N -3.4629 -0.0583 0.2413 0
M  V30 4 N -1.5272 0.5268 -0.8627 0
M  V30 5 C -2.8608 -1.0979 0.8875 0
M  V30 6 C -0.808 -0.486 -0.2714 0
M  V30 7 O -3.4806 -1.8165 1.6659 0
M  V30 8 C -1.411 -1.3159 0.6006 0
M  V30 9 C 0.6365 -0.5777 -0.7131 0
M  V30 10 C -0.7751 -2.447 1.349 0
M  V30 11 C 1.6018 0.3358 0.0695 0
M  V30 12 C 3.0199 0.1517 -0.4875 0
M  V30 13 C 1.2068 1.8208 0.0376 0
M  V30 14 O 3.958 0.7999 0.3644 0
M  V30 15 O 0.8899 2.2305 -1.2914 0
M  V30 16 H -4.4392 0.1035 0.4278 0
M  V30 17 H -1.0543 1.1657 -1.5005 0
M  V30 18 H 0.6962 -0.3544 -1.7877 0
M  V30 19 H 0.9835 -1.6155 -0.6368 0
M  V30 20 H -1.1766 -3.4046 1.002 0
M  V30 21 H 0.3113 -2.4775 1.2354 0
M  V30 22 H -0.9742 -2.3565 2.4225 0
M  V30 23 H 1.6149 0.0305 1.1247 0
M  V30 24 H 3.2861 -0.9098 -0.5255 0
M  V30 25 H 3.1125 0.5708 -1.4951 0
M  V30 26 H 0.3267 1.9991 0.6644 0
M  V30 27 H 2.0121 2.4583 0.4173 0
M  V30 28 H 4.8364 0.6806 -0.0373 0
M  V30 29 H 0.7966 3.2009 -1.264 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 8 10
M  V30 10 1 9 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 2 6 8
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1855

>  <DATABASE_ID>
DB02500

>  <SMILES>
CC1=C(CC(CO)CO)NC(=O)NC1=O

$$$$
DB02087
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 S -1.0833 -1.5002 -0.9166 0
M  V30 2 O -2.5069 -1.2846 -0.8154 0
M  V30 3 O -0.4414 -1.8959 -2.1472 0
M  V30 4 N -0.7097 -2.6873 0.2077 0
M  V30 5 C -0.2404 -0.0995 -0.2522 0
M  V30 6 C -0.9086 0.7536 0.6295 0
M  V30 7 C 1.0724 0.1673 -0.6477 0
M  V30 8 C -0.2378 1.8654 1.126 0
M  V30 9 C 1.7144 1.2876 -0.1326 0
M  V30 10 F -0.8669 2.6854 1.9774 0
M  V30 11 C 1.072 2.1419 0.7549 0
M  V30 12 F 2.9753 1.5483 -0.4998 0
M  V30 13 H -0.1706 -3.431 -0.2378 0
M  V30 14 H -1.5631 -3.0189 0.6599 0
M  V30 15 H -1.935 0.5681 0.9333 0
M  V30 16 H 1.5991 -0.4777 -1.3452 0
M  V30 17 H 1.5835 3.0127 1.1487 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 1 9 12
M  V30 12 1 9 11
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446275

>  <DATABASE_ID>
DB02087

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

$$$$
DB02124
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 -1.418 -1.1027 2.9954 0
M  V30 2 C -0.7869 -0.2167 2.3804 0
M  V30 3 O -0.4171 0.9474 2.7463 0 CHG=-1
M  V30 4 C -0.4055 -0.5023 0.9267 0
M  V30 5 C -0.811 -1.6181 0.2963 0
M  V30 6 C 0.4981 0.4802 0.2574 0 CFG=2
M  V30 7 C -0.3759 -1.9213 -1.0491 0
M  V30 8 N 0.247 1.8943 0.6485 0 CHG=1
M  V30 9 C 0.4418 0.3995 -1.3057 0 CFG=2
M  V30 10 C 0.2131 -0.9938 -1.821 0
M  V30 11 O 1.6532 0.9434 -1.8365 0
M  V30 12 H -1.4422 -2.3474 0.805 0
M  V30 13 H 1.526 0.2871 0.5927 0
M  V30 14 H -0.5682 -2.9252 -1.4206 0
M  V30 15 H 1.0116 2.518 0.3959 0
M  V30 16 H -0.6637 2.2327 0.3408 0
M  V30 17 H 0.1576 1.8584 1.7 0
M  V30 18 H -0.3732 1.0286 -1.6869 0
M  V30 19 H 0.4848 -1.2446 -2.8409 0
M  V30 20 H 1.726 0.6616 -2.7657 0
M  V30 END ATOM
M  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 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 10
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 8 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49852385

>  <DATABASE_ID>
DB02124

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

$$$$
DB02485
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 P 2.9773 -1.8499 -0.7236 0 CFG=1
M  V30 2 O 2.7127 -3.3158 -0.7093 0
M  V30 3 O 1.8639 -0.9465 -1.418 0
M  V30 4 O 3.0235 -1.1569 0.7222 0
M  V30 5 O 4.3581 -1.3807 -1.367 0
M  V30 6 C 1.1955 -1.3041 -2.605 0 CFG=1
M  V30 7 C 3.5419 -1.8557 1.8379 0
M  V30 8 O 0.3353 -0.2089 -2.9612 0
M  V30 9 C 2.1947 -1.5676 -3.7694 0
M  V30 10 C 0.2995 -2.5329 -2.4784 0
M  V30 11 C 2.5128 -1.8639 2.9804 0 CFG=1
M  V30 12 C -0.5921 0.1642 -1.895 0 CFG=2
M  V30 13 O 3.3957 -1.7826 -3.6468 0
M  V30 14 O 1.6282 -1.5638 -4.994 0
M  V30 15 C -0.7371 -2.3385 -1.3882 0 CFG=1
M  V30 16 O 2.2884 -0.502 3.4293 0
M  V30 17 C 1.1474 -2.4189 2.5723 0 CFG=1
M  V30 18 C -1.5442 -1.0277 -1.5655 0 CFG=1
M  V30 19 C -1.3226 1.4496 -2.3838 0 CFG=2
M  V30 20 O -1.6189 -3.4664 -1.4011 0
M  V30 21 C 0.9073 -0.1498 3.1668 0 CFG=2
M  V30 22 O 0.4652 -2.9727 3.7118 0
M  V30 23 C 0.3916 -1.1737 2.1436 0 CFG=2
M  V30 24 N -2.3582 -0.83 -0.3678 0
M  V30 25 O -0.5315 2.086 -3.4177 0
M  V30 26 C -1.5254 2.5146 -1.2812 0 CFG=2
M  V30 27 N 0.798 1.2229 2.6855 0
M  V30 28 O -1.0163 -1.3963 2.1232 0
M  V30 29 C -3.6137 -0.2781 -0.3877 0
M  V30 30 O -1.8945 1.942 -0.0324 0
M  V30 31 C -2.5632 3.5737 -1.6865 0
M  V30 32 C -0.4292 1.8659 2.876 0
M  V30 33 C 1.8257 1.8322 2.0018 0
M  V30 34 O -4.1409 0.1806 -1.3972 0
M  V30 35 C -4.2741 -0.2254 0.9634 0
M  V30 36 O -3.8789 3.0482 -1.844 0
M  V30 37 O -1.3487 1.3196 3.4821 0
M  V30 38 N -0.5921 3.1356 2.3641 0
M  V30 39 C 1.695 3.0649 1.5163 0
M  V30 40 C 0.3893 3.7112 1.7425 0
M  V30 41 N 0.1689 4.9696 1.2745 0
M  V30 42 H 4.416 -1.6324 -2.3174 0
M  V30 43 H 3.817 -2.88 1.5681 0
M  V30 44 H 4.4473 -1.3295 2.1568 0
M  V30 45 H 0.8717 -3.4462 -2.2879 0
M  V30 46 H -0.2254 -2.7201 -3.426 0
M  V30 47 H 2.929 -2.4148 3.8309 0
M  V30 48 H 1.0E-4 0.4263 -1.0097 0
M  V30 49 H 2.3537 -1.7115 -5.6358 0
M  V30 50 H -0.2418 -2.3392 -0.4125 0
M  V30 51 H 1.1796 -3.1942 1.8019 0
M  V30 52 H -2.2285 -1.1728 -2.4122 0
M  V30 53 H -2.2698 1.1747 -2.8565 0
M  V30 54 H -1.129 -4.2378 -1.0687 0
M  V30 55 H 0.3621 -0.241 4.1145 0
M  V30 56 H 0.9253 -3.7932 3.9662 0
M  V30 57 H 0.6775 -0.8695 1.1347 0
M  V30 58 H -1.9548 -1.0388 0.5483 0
M  V30 59 H -0.1078 1.3453 -3.8961 0
M  V30 60 H -0.5697 3.0304 -1.1255 0
M  V30 61 H -1.2382 -1.7416 3.0141 0
M  V30 62 H -1.9026 2.6509 0.6421 0
M  V30 63 H -2.6266 4.3403 -0.9069 0
M  V30 64 H -2.28 4.0654 -2.6221 0
M  V30 65 H 2.75 1.2788 1.8737 0
M  V30 66 H -4.0619 -1.1356 1.5315 0
M  V30 67 H -5.3569 -0.1398 0.837 0
M  V30 68 H -3.9031 0.6409 1.517 0
M  V30 69 H -3.8989 2.1259 -1.5093 0
M  V30 70 H 2.4771 3.5782 0.9772 0
M  V30 71 H -0.7172 5.4096 1.4925 0
M  V30 72 H 0.8737 5.5197 0.8047 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 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 2 38 40
M  V30 40 1 40 41
M  V30 41 1 15 18
M  V30 42 1 21 23
M  V30 43 1 39 40
M  V30 44 1 5 42
M  V30 45 1 7 43
M  V30 46 1 7 44
M  V30 47 1 10 45
M  V30 48 1 10 46
M  V30 49 1 11 47
M  V30 50 1 12 48
M  V30 51 1 14 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 20 54
M  V30 57 1 21 55
M  V30 58 1 22 56
M  V30 59 1 23 57
M  V30 60 1 24 58
M  V30 61 1 25 59
M  V30 62 1 26 60
M  V30 63 1 28 61
M  V30 64 1 30 62
M  V30 65 1 31 63
M  V30 66 1 31 64
M  V30 67 1 33 65
M  V30 68 1 35 66
M  V30 69 1 35 67
M  V30 70 1 35 68
M  V30 71 1 36 69
M  V30 72 1 39 70
M  V30 73 1 41 71
M  V30 74 1 41 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 11 12 15 17 18 19 21 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448209

>  <DATABASE_ID>
DB02485

>  <SMILES>
[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO

$$$$
DB02303
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -1.6512 -1.5686 -1.6512 0
M  V30 2 C -1.0967 -0.6926 0.2246 0 CFG=2
M  V30 3 C -1.1368 0.8126 0.0555 0
M  V30 4 C 0.293 -1.1201 0.6691 0
M  V30 5 O -2.1728 1.4642 0.1857 0
M  V30 6 N 0.0377 1.4298 -0.2953 0
M  V30 7 N 1.3397 -0.463 -0.0759 0
M  V30 8 C 1.2537 0.8368 -0.4639 0
M  V30 9 O 2.2127 1.43 -0.9405 0
M  V30 10 H -1.8269 -0.9804 0.989 0
M  V30 11 H 0.4442 -2.201 0.5846 0
M  V30 12 H 0.447 -0.8431 1.7191 0
M  V30 13 H -0.0105 2.4165 -0.5027 0
M  V30 14 H 2.2481 -0.8969 -0.1973 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 2 8 9
M  V30 9 1 7 8
M  V30 10 1 2 10
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 6 13
M  V30 14 1 7 14
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
>  <Molecule Name>
5288605

>  <DATABASE_ID>
DB02303

>  <SMILES>
[H]N1C[C@H](I)C(=O)N([H])C1=O

$$$$
DB02030
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 -1.3746 -2.6696 -3.3986 0
M  V30 2 O -2.7819 -2.7714 -3.8675 0
M  V30 3 O -0.4501 -1.5597 -4.0923 0
M  V30 4 O -1.2107 -2.3892 -1.8377 0
M  V30 5 O -0.5288 -4.0111 -3.569 0
M  V30 6 C -0.9848 -0.2536 -4.2509 0
M  V30 7 C -0.4768 0.678 -3.1549 0 CFG=1
M  V30 8 O -0.966 0.2496 -1.8604 0
M  V30 9 C 1.0494 0.7317 -3.0406 0 CFG=1
M  V30 10 C 0.1265 0.4503 -0.9125 0 CFG=1
M  V30 11 O 1.6563 1.6066 -3.9839 0
M  V30 12 C 1.2077 1.267 -1.6258 0 CFG=2
M  V30 13 N -0.3887 1.0071 0.3168 0
M  V30 14 O 0.9401 2.676 -1.6427 0
M  V30 15 C -0.0505 0.6172 1.5928 0
M  V30 16 C -1.3209 2.0035 0.4159 0
M  V30 17 C -0.8381 1.4223 2.4096 0
M  V30 18 C 0.8389 -0.3343 2.1081 0
M  V30 19 N -1.6223 2.2684 1.6665 0
M  V30 20 C -0.7485 1.2862 3.802 0
M  V30 21 C 0.9254 -0.4668 3.5089 0
M  V30 22 C 0.1352 0.3397 4.3561 0
M  V30 23 C 1.8768 -1.4872 4.0796 0
M  V30 24 C 0.2124 0.2142 5.8544 0
M  V30 25 H -1.7041 -1.5839 -1.5749 0
M  V30 26 H -1.0525 -4.785 -3.2958 0
M  V30 27 H -0.6724 0.1137 -5.2334 0
M  V30 28 H -2.0792 -0.2908 -4.2382 0
M  V30 29 H -0.8864 1.6785 -3.3444 0
M  V30 30 H 1.5094 -0.2607 -3.111 0
M  V30 31 H 0.5071 -0.5544 -0.6965 0
M  V30 32 H 1.6962 1.1374 -4.838 0
M  V30 33 H 2.2078 1.122 -1.2078 0
M  V30 34 H 1.4388 3.0278 -2.4091 0
M  V30 35 H -1.741 2.4968 -0.4511 0
M  V30 36 H 1.4437 -0.9544 1.4548 0
M  V30 37 H -1.3674 1.9197 4.4289 0
M  V30 38 H 2.6253 -0.9979 4.7108 0
M  V30 39 H 1.3291 -2.2301 4.6679 0
M  V30 40 H 2.413 -2.0234 3.2893 0
M  V30 41 H 1.2256 0.4375 6.2029 0
M  V30 42 H -0.0684 -0.7965 6.1664 0
M  V30 43 H -0.4682 0.9131 6.3524 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 22 24
M  V30 24 1 10 12
M  V30 25 1 17 19
M  V30 26 1 21 22
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 24 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
>  <Molecule Name>
444941

>  <DATABASE_ID>
DB02030

>  <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

$$$$
DB02502
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4656 -4.5371 -0.1589 0
M  V30 2 C -2.2411 -3.4971 0.4528 0
M  V30 3 N -2.8708 -3.1463 1.638 0
M  V30 4 C -1.245 -2.5402 -0.0757 0
M  V30 5 C -2.5637 -2.0205 2.2072 0
M  V30 6 N -0.4961 -2.6201 -1.2124 0
M  V30 7 C -0.9848 -1.4038 0.5821 0
M  V30 8 N -1.6473 -1.1283 1.7372 0
M  V30 9 N -3.1616 -1.6516 3.3568 0
M  V30 10 C 0.2919 -1.4641 -1.2976 0
M  V30 11 N -0.0273 -0.7167 -0.1356 0
M  V30 12 O 1.0766 -1.1948 -2.1883 0
M  V30 13 C 0.5202 0.5695 0.1896 0 CFG=2
M  V30 14 O 0.0353 1.5408 -0.7496 0
M  V30 15 C 2.0399 0.6542 0.1922 0
M  V30 16 C 1.1124 2.4728 -1.0198 0 CFG=1
M  V30 17 C 2.25 2.1269 -0.0597 0 CFG=1
M  V30 18 C 1.5098 2.3265 -2.4901 0
M  V30 19 O 2.0814 2.8068 1.1886 0
M  V30 20 O 0.4071 2.6956 -3.3172 0
M  V30 21 H -0.5192 -3.374 -1.8829 0
M  V30 22 H -1.4852 -0.2467 2.1952 0
M  V30 23 H -3.8522 -2.2826 3.7463 0
M  V30 24 H -2.9672 -0.7969 3.8528 0
M  V30 25 H 0.1444 0.8753 1.1736 0
M  V30 26 H 2.458 0.2973 1.1386 0
M  V30 27 H 2.4909 0.076 -0.6188 0
M  V30 28 H 0.7116 3.4764 -0.8391 0
M  V30 29 H 3.247 2.3647 -0.441 0
M  V30 30 H 2.3488 2.9843 -2.7352 0
M  V30 31 H 1.7834 1.299 -2.7435 0
M  V30 32 H 2.2157 3.7584 1.0263 0
M  V30 33 H -0.3323 2.1228 -3.0343 0
M  V30 END ATOM
M  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 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 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 7 8
M  V30 21 1 10 11
M  V30 22 1 16 17
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 13 25
M  V30 28 1 15 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=(3 13 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
73318

>  <DATABASE_ID>
DB02502

>  <SMILES>
NC1=NC2=C(N=C(O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1

$$$$
DB02386
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 -1.6662 -2.2221 0.0792 0 CFG=1
M  V30 2 O -2.8927 -1.4546 0.4497 0
M  V30 3 O -1.1689 -3.1077 1.3208 0
M  V30 4 O -1.5444 -3.0356 -1.1929 0 CHG=-1
M  V30 5 C -0.2035 -1.0466 -0.1915 0 CFG=1
M  V30 6 N 0.0969 -1.0923 -1.6783 0 CHG=1
M  V30 7 C -0.4713 0.3838 0.258 0
M  V30 8 C 0.6842 1.3751 0.0241 0
M  V30 9 C 1.9555 0.9736 0.7729 0
M  V30 10 C 0.2538 2.7804 0.4535 0
M  V30 11 H -1.8611 -3.7666 1.5216 0
M  V30 12 H 0.6577 -1.5039 0.3034 0
M  V30 13 H 1.0797 -1.09 -1.9357 0
M  V30 14 H -0.4892 -0.4392 -2.202 0
M  V30 15 H -0.3261 -2.0338 -1.9188 0
M  V30 16 H -0.7281 0.3663 1.3251 0
M  V30 17 H -1.3673 0.7536 -0.2573 0
M  V30 18 H 0.9149 1.4145 -1.0472 0
M  V30 19 H 2.3594 0.0299 0.3947 0
M  V30 20 H 1.7653 0.8591 1.8454 0
M  V30 21 H 2.7356 1.7323 0.6477 0
M  V30 22 H -0.6339 3.1021 -0.1011 0
M  V30 23 H 0.0173 2.8151 1.5225 0
M  V30 24 H 1.0491 3.5077 0.2588 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 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 5 12
M  V30 12 1 6 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 9 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 10 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
44288441

>  <DATABASE_ID>
DB02386

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

$$$$
DB02445
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 P -1.9831 -1.6656 -3.1745 0
M  V30 2 O -0.7074 -2.0568 -3.8314 0
M  V30 3 O -1.8851 -0.6897 -1.9114 0
M  V30 4 O -2.9932 -0.901 -4.1445 0
M  V30 5 O -2.8764 -2.885 -2.6703 0
M  V30 6 C -0.9963 -1.09 -0.8688 0
M  V30 7 C -1.2866 -0.2165 0.3558 0 CFG=1
M  V30 8 O -2.6361 -0.4744 0.793 0
M  V30 9 C -0.3205 -0.471 1.5287 0 CFG=1
M  V30 10 O -0.2119 -1.8929 1.7639 0
M  V30 11 C 1.1139 0.063 1.3124 0 CFG=2
M  V30 12 O 1.893 -0.3596 2.4625 0
M  V30 13 C 1.2241 1.6054 1.1901 0 CFG=1
M  V30 14 N 1.0486 2.2384 2.517 0
M  V30 15 C 2.5778 1.9975 0.5623 0
M  V30 16 O 2.5974 1.6087 -0.8073 0
M  V30 17 H -2.5369 -0.1968 -4.6387 0
M  V30 18 H -2.9473 -3.5761 -3.3518 0
M  V30 19 H -1.1751 -2.1471 -0.6458 0
M  V30 20 H 0.0297 -0.9575 -1.2226 0
M  V30 21 H -1.2859 0.8379 0.0671 0
M  V30 22 H -3.1684 -0.5875 -0.0169 0
M  V30 23 H -0.7424 -0.0563 2.4521 0
M  V30 24 H 0.5617 -1.9984 2.3531 0
M  V30 25 H 1.565 -0.4384 0.4499 0
M  V30 26 H 1.5388 0.1775 3.2004 0
M  V30 27 H 0.4387 1.9725 0.5228 0
M  V30 28 H 0.8219 3.226 2.3788 0
M  V30 29 H 1.9462 2.2466 3.0067 0
M  V30 30 H 3.4157 1.5191 1.0809 0
M  V30 31 H 2.7181 3.0833 0.5992 0
M  V30 32 H 3.4907 1.7984 -1.1453 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 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 13 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 15 30
M  V30 30 1 15 31
M  V30 31 1 16 32
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
>  <Molecule Name>
446113

>  <DATABASE_ID>
DB02445

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

$$$$
DB02315
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.3008 3.782 0.7391 0 CFG=1
M  V30 2 O 2.5566 4.9432 1.6354 0
M  V30 3 O 1.1879 2.7342 1.2613 0
M  V30 4 O 1.8965 4.1358 -0.7773 0
M  V30 5 O 3.6037 2.8692 0.5599 0
M  V30 6 C 0.882 1.7141 0.3384 0 CFG=1
M  V30 7 C 1.4812 3.076 -1.634 0
M  V30 8 C -0.2739 0.8159 0.7216 0 CFG=1
M  V30 9 C 0.3651 2.2984 -0.959 0 CFG=1
M  V30 10 O -1.3241 1.5704 1.3414 0
M  V30 11 C -0.7262 0.2983 -0.6648 0 CFG=1
M  V30 12 O -0.1383 1.1728 -1.6747 0
M  V30 13 N -0.321 -1.0722 -0.9063 0
M  V30 14 C -0.8597 -2.1867 -0.3429 0
M  V30 15 C 0.7041 -1.5091 -1.7083 0
M  V30 16 N -1.8811 -2.3221 0.5159 0
M  V30 17 C -0.1371 -3.2565 -0.8017 0
M  V30 18 N 0.8519 -2.8194 -1.6555 0
M  V30 19 C -2.1752 -3.6032 0.9155 0
M  V30 20 C -0.4801 -4.611 -0.349 0
M  V30 21 N -1.5552 -4.6848 0.544 0
M  V30 22 N -3.2102 -3.6838 1.7767 0
M  V30 23 O 0.134 -5.6039 -0.7218 0
M  V30 24 H 4.4023 3.3945 0.7628 0
M  V30 25 H 1.7667 1.0872 0.1649 0
M  V30 26 H 2.337 2.4366 -1.8763 0
M  V30 27 H 1.1288 3.5058 -2.577 0
M  V30 28 H 0.016 0.0318 1.4273 0
M  V30 29 H -0.4637 2.9942 -0.7653 0
M  V30 30 H -0.8966 2.1367 2.0162 0
M  V30 31 H -1.8147 0.343 -0.7869 0
M  V30 32 H 1.3105 -0.8388 -2.305 0
M  V30 33 H -2.444 -1.5611 0.872 0
M  V30 34 H -3.7606 -2.9008 2.0888 0
M  V30 35 H -3.4697 -4.6082 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 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 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 7 9
M  V30 24 1 11 12
M  V30 25 1 17 18
M  V30 26 1 20 21
M  V30 27 1 5 24
M  V30 28 1 6 25
M  V30 29 1 7 26
M  V30 30 1 7 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 15 32
M  V30 36 1 16 33
M  V30 37 1 22 34
M  V30 38 1 22 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
24316

>  <DATABASE_ID>
DB02315

>  <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1

$$$$
DB01805
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 P 1.8248 -0.0792 -0.1585 0 CFG=2
M  V30 2 O 2.349 -1.4721 -0.0604 0
M  V30 3 O 1.0981 0.5068 1.1453 0
M  V30 4 O 0.7871 0.1853 -1.353 0
M  V30 5 O 2.9257 1.0452 -0.4448 0
M  V30 6 C 0.4912 -0.402 2.0524 0
M  V30 7 C -0.2152 -0.7995 -1.5738 0
M  V30 8 C -0.81 0.221 2.5358 0
M  V30 9 C 1.4481 -0.6492 3.209 0
M  V30 10 C -1.2527 -0.2838 -2.5772 0 CFG=2
M  V30 11 N -0.6327 0.268 -3.806 0
M  V30 12 C -2.11 0.7821 -1.8937 0
M  V30 13 O -2.008 1.9948 -1.9997 0
M  V30 14 O -3.0417 0.252 -1.0721 0
M  V30 15 H 2.5181 1.9271 -0.4969 0
M  V30 16 H 0.2648 -1.3494 1.5516 0
M  V30 17 H 0.2716 -1.6968 -1.9715 0
M  V30 18 H -0.6906 -1.0579 -0.6225 0
M  V30 19 H -1.4775 0.4127 1.6886 0
M  V30 20 H -1.3258 -0.4336 3.2448 0
M  V30 21 H -0.629 1.1883 3.0177 0
M  V30 22 H 1.0136 -1.3319 3.9455 0
M  V30 23 H 2.3864 -1.0811 2.8456 0
M  V30 24 H 1.7091 0.2891 3.7107 0
M  V30 25 H -1.9177 -1.1003 -2.88 0
M  V30 26 H 0.142 -0.3311 -4.0885 0
M  V30 27 H -0.1982 1.1604 -3.5517 0
M  V30 28 H -3.525 1.0384 -0.7387 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 10 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 5 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 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 9 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 14 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754078

>  <DATABASE_ID>
DB01805

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

$$$$
DB02093
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 P -3.4455 -0.8004 0.4802 0
M  V30 2 O -4.2847 0.1741 1.2277 0
M  V30 3 O -2.0729 -0.2354 -0.1177 0
M  V30 4 O -3.029 -2.0733 1.3435 0
M  V30 5 O -4.1923 -1.4585 -0.7662 0
M  V30 6 C -1.2516 -1.1234 -0.8672 0
M  V30 7 C 0.1483 -0.5051 -0.9779 0 CFG=1
M  V30 8 O 0.0425 0.7755 -1.6185 0
M  V30 9 C 0.8458 -0.353 0.3901 0 CFG=1
M  V30 10 O 0.8019 -1.6171 1.0788 0
M  V30 11 C 2.3168 0.0987 0.2654 0 CFG=2
M  V30 12 O 3.0168 -0.4427 1.4149 0
M  V30 13 C 2.5135 1.6215 0.2678 0
M  V30 14 O 3.2171 2.1739 1.1195 0
M  V30 15 N 1.9364 2.3233 -0.7473 0
M  V30 16 O 2.1356 3.7198 -0.7645 0
M  V30 17 H -2.6938 -1.8167 2.2224 0
M  V30 18 H -5.1264 -1.6323 -0.5508 0
M  V30 19 H -1.2143 -2.1138 -0.4049 0
M  V30 20 H -1.6926 -1.2174 -1.8652 0
M  V30 21 H 0.7522 -1.1514 -1.6251 0
M  V30 22 H -0.8496 1.1151 -1.3853 0
M  V30 23 H 0.3024 0.3684 1.0122 0
M  V30 24 H 1.6081 -1.6231 1.6427 0
M  V30 25 H 2.7985 -0.3231 -0.6224 0
M  V30 26 H 3.6735 0.2386 1.6763 0
M  V30 27 H 1.2975 1.924 -1.4402 0
M  V30 28 H 2.6946 3.866 0.0292 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 16 28
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
>  <Molecule Name>
446761

>  <DATABASE_ID>
DB02093

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

$$$$
DB02027
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2886 -0.2294 -1.5306 0
M  V30 2 N 5.4329 -1.4426 -1.7075 0 CHG=1
M  V30 3 O 6.4758 -2.0178 -2.0241 0 CHG=-1
M  V30 4 N 4.3985 -2.2689 -1.5543 0
M  V30 5 C 3.1247 -1.9426 -1.2147 0
M  V30 6 N 2.31 -2.9483 -1.1211 0
M  V30 7 N 2.8035 -0.6457 -0.9994 0
M  V30 8 C 0.902 -2.688 -0.8154 0
M  V30 9 C 0.7118 -2.4928 0.6879 0
M  V30 10 C -0.5967 -1.7874 1.0642 0
M  V30 11 C -0.8177 -0.4134 0.4051 0 CFG=2
M  V30 12 N 0.385 0.4433 0.487 0
M  V30 13 C -2.0414 0.31 1.0327 0
M  V30 14 N -2.1446 1.685 0.5116 0
M  V30 15 C -3.3148 2.3691 1.088 0
M  V30 16 C -3.4665 3.7973 0.5265 0
M  V30 17 N -3.3122 3.8451 -0.9327 0
M  V30 18 H 4.5332 -3.2556 -1.6956 0
M  V30 19 H 3.5006 0.0886 -1.0778 0
M  V30 20 H 1.8975 -0.3529 -0.6276 0
M  V30 21 H 0.533 -1.8526 -1.4171 0
M  V30 22 H 0.3154 -3.556 -1.1385 0
M  V30 23 H 1.5504 -1.9354 1.1215 0
M  V30 24 H 0.7385 -3.4748 1.1775 0
M  V30 25 H -1.4399 -2.4409 0.8069 0
M  V30 26 H -0.6126 -1.678 2.1565 0
M  V30 27 H -1.0364 -0.557 -0.6595 0
M  V30 28 H 0.0508 1.3904 0.258 0
M  V30 29 H 0.6382 0.5313 1.4743 0
M  V30 30 H -1.9241 0.3472 2.1228 0
M  V30 31 H -2.9519 -0.2574 0.8056 0
M  V30 32 H -2.3046 1.6377 -0.4985 0
M  V30 33 H -4.2236 1.8015 0.852 0
M  V30 34 H -3.2246 2.4263 2.1788 0
M  V30 35 H -2.7119 4.4515 0.9782 0
M  V30 36 H -4.4512 4.1908 0.8002 0
M  V30 37 H -3.448 4.8067 -1.2438 0
M  V30 38 H -2.3374 3.6287 -1.1458 0
M  V30 END ATOM
M  V30 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 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 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 4 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 12 28
M  V30 28 1 12 29
M  V30 29 1 13 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 16 35
M  V30 35 1 16 36
M  V30 36 1 17 37
M  V30 37 1 17 38
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
>  <Molecule Name>
656911

>  <DATABASE_ID>
DB02027

>  <SMILES>
NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O

$$$$
DB02548
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 -3.4268 -0.4776 0.0795 0
M  V30 2 O -3.901 -0.0759 1.4309 0
M  V30 3 O -2.5573 0.6107 -0.7127 0
M  V30 4 O -2.5766 -1.8242 0.0281 0
M  V30 5 O -4.6044 -0.8021 -0.9502 0
M  V30 6 C -1.8445 0.222 -1.8771 0
M  V30 7 C -0.373 0.6232 -1.702 0 CFG=1
M  V30 8 O -0.2707 2.0551 -1.7804 0
M  V30 9 C 0.2404 0.1697 -0.3536 0 CFG=1
M  V30 10 O -0.0695 -1.2135 -0.101 0
M  V30 11 C 1.7771 0.3506 -0.3618 0 CFG=2
M  V30 12 O 2.3335 -0.7578 -1.0906 0
M  V30 13 C 2.4079 0.4391 1.0431 0 CFG=1
M  V30 14 O 1.9905 1.638 1.7143 0
M  V30 15 C 2.092 -0.7467 1.9608 0
M  V30 16 O 2.829 -0.5976 3.1777 0
M  V30 17 H -1.6629 -1.6986 0.3761 0
M  V30 18 H -5.3126 -1.2961 -0.4995 0
M  V30 19 H -1.9339 -0.8504 -2.0724 0
M  V30 20 H -2.2861 0.7569 -2.7243 0
M  V30 21 H 0.196 0.2096 -2.5418 0
M  V30 22 H -1.0281 2.4132 -1.2752 0
M  V30 23 H -0.1953 0.7693 0.4539 0
M  V30 24 H 0.6268 -1.7086 -0.5919 0
M  V30 25 H 2.03 1.2719 -0.9002 0
M  V30 26 H 3.2796 -0.5669 -1.2338 0
M  V30 27 H 3.4988 0.5022 0.9435 0
M  V30 28 H 2.3325 2.3974 1.2087 0
M  V30 29 H 2.3784 -1.6987 1.5057 0
M  V30 30 H 1.0337 -0.7784 2.2361 0
M  V30 31 H 2.6064 0.2975 3.5011 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 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 13 27
M  V30 27 1 14 28
M  V30 28 1 15 29
M  V30 29 1 15 30
M  V30 30 1 16 31
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
>  <Molecule Name>
152306

>  <DATABASE_ID>
DB02548

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

$$$$
DB01962
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 P -3.4592 -0.8036 2.9759 0
M  V30 2 O -4.0145 -0.9593 4.3536 0
M  V30 3 O -1.8654 -0.7786 2.8799 0
M  V30 4 O -3.9875 -1.9661 2.0148 0
M  V30 5 O -4.0097 0.5296 2.2876 0
M  V30 6 C -1.1177 -0.6433 1.7464 0
M  V30 7 C -1.6428 -0.5123 0.4648 0
M  V30 8 C 0.2653 -0.6417 1.9288 0
M  V30 9 C -0.7863 -0.3781 -0.6323 0
M  V30 10 C 1.1229 -0.5077 0.8352 0
M  V30 11 C 0.6035 -0.372 -0.4576 0
M  V30 12 C 1.5263 -0.2145 -1.6437 0
M  V30 13 C 2.2313 1.1515 -1.7046 0 CFG=2
M  V30 14 N 1.2936 2.2815 -1.9036 0
M  V30 15 C 3.2297 1.109 -2.8614 0
M  V30 16 O 3.0086 1.3956 -4.0285 0
M  V30 17 O 4.4438 0.6523 -2.4906 0
M  V30 18 H -4.2515 -2.744 2.5387 0
M  V30 19 H -4.2884 1.1705 2.9666 0
M  V30 20 H -2.7143 -0.5117 0.2855 0
M  V30 21 H 0.681 -0.7453 2.9281 0
M  V30 22 H -1.2189 -0.2784 -1.6259 0
M  V30 23 H 2.1978 -0.5109 1.0024 0
M  V30 24 H 0.9692 -0.3899 -2.5744 0
M  V30 25 H 2.2722 -1.0201 -1.6032 0
M  V30 26 H 2.7864 1.352 -0.7811 0
M  V30 27 H 0.8804 2.2025 -2.8347 0
M  V30 28 H 0.525 2.198 -1.2381 0
M  V30 29 H 4.9708 0.6986 -3.3161 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 2 15 16
M  V30 16 1 15 17
M  V30 17 1 10 11
M  V30 18 1 4 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 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 17 29
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
>  <Molecule Name>
30819

>  <DATABASE_ID>
DB01962

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

$$$$
DB01821
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 O -4.3159 -0.3077 -3.3127 0
M  V30 2 N -3.6202 -0.263 -4.3271 0 CHG=1
M  V30 3 O -3.616 0.6276 -5.1812 0 CHG=-1
M  V30 4 N -2.8485 -1.3064 -4.6624 0
M  V30 5 C -2.3103 -2.14 -3.7302 0
M  V30 6 N -2.1928 -1.872 -2.4806 0
M  V30 7 N -1.8502 -3.2768 -4.325 0
M  V30 8 C -1.5761 -2.8248 -1.568 0
M  V30 9 C -1.6796 -2.2918 -0.1376 0
M  V30 10 C -0.9481 -0.956 0.0451 0
M  V30 11 C -0.8713 -0.5007 1.51 0 CFG=2
M  V30 12 N -2.2109 -0.3685 2.113 0
M  V30 13 C -0.1297 0.854 1.5932 0
M  V30 14 O -0.707 1.9236 1.7892 0
M  V30 15 N 1.2342 0.7682 1.4205 0
M  V30 16 C 2.0951 1.9529 1.4689 0 CFG=2
M  V30 17 C 2.0627 2.6062 0.072 0
M  V30 18 C 3.5336 1.5864 1.8568 0
M  V30 19 O 2.9738 2.5342 -0.7474 0
M  V30 20 N 0.8956 3.2503 -0.2313 0
M  V30 21 C 3.6851 1.1695 3.3189 0
M  V30 22 N 3.4272 2.2809 4.2257 0
M  V30 23 H -2.4446 -1.3227 -5.5795 0
M  V30 24 H -2.1962 -3.5807 -5.2242 0
M  V30 25 H -1.3991 -3.987 -3.7641 0
M  V30 26 H -2.0906 -3.792 -1.6136 0
M  V30 27 H -0.5216 -2.9781 -1.8259 0
M  V30 28 H -1.2543 -3.0379 0.5442 0
M  V30 29 H -2.7377 -2.1752 0.1263 0
M  V30 30 H 0.0686 -1.05 -0.3567 0
M  V30 31 H -1.4392 -0.1782 -0.5546 0
M  V30 32 H -0.3047 -1.2327 2.0976 0
M  V30 33 H -2.1114 0.1272 3.0018 0
M  V30 34 H -2.7498 0.2809 1.5333 0
M  V30 35 H 1.6417 -0.1079 1.1221 0
M  V30 36 H 1.6744 2.6745 2.1795 0
M  V30 37 H 4.2002 2.436 1.6567 0
M  V30 38 H 3.8896 0.7643 1.2218 0
M  V30 39 H 0.7864 3.6844 -1.1361 0
M  V30 40 H 0.1016 3.2194 0.4066 0
M  V30 41 H 4.7052 0.8064 3.4867 0
M  V30 42 H 3.005 0.3438 3.5535 0
M  V30 43 H 3.5438 1.968 5.1897 0
M  V30 44 H 4.1233 3.0135 4.0841 0
M  V30 END ATOM
M  V30 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 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 13 14
M  V30 14 1 13 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 21 22
M  V30 22 1 4 23
M  V30 23 1 7 24
M  V30 24 1 7 25
M  V30 25 1 8 26
M  V30 26 1 8 27
M  V30 27 1 9 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 12 33
M  V30 33 1 12 34
M  V30 34 1 15 35
M  V30 35 1 16 36
M  V30 36 1 18 37
M  V30 37 1 18 38
M  V30 38 1 20 39
M  V30 39 1 20 40
M  V30 40 1 21 41
M  V30 41 1 21 42
M  V30 42 1 22 43
M  V30 43 1 22 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656910

>  <DATABASE_ID>
DB01821

>  <SMILES>
NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O

$$$$
DB01840
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.5025 1.5113 0.8747 0
M  V30 2 O -4.8671 0.9131 0.7604 0
M  V30 3 O -2.8834 1.0986 2.3022 0
M  V30 4 O -3.6471 3.0897 1.1359 0
M  V30 5 C -2.2041 1.3475 -0.2618 0
M  V30 6 C -1.2927 0.3569 -0.2521 0
M  V30 7 C -0.1505 0.1692 -1.2198 0 CFG=1
M  V30 8 O -0.2799 1.1279 -2.2774 0
M  V30 9 C 1.2506 0.3323 -0.5777 0 CFG=1
M  V30 10 O 1.4374 1.7254 -0.1995 0
M  V30 11 C 1.5448 -0.5308 0.6641 0 CFG=2
M  V30 12 O 2.8734 -0.2287 1.1254 0
M  V30 13 C 1.4269 -2.047 0.49 0
M  V30 14 C 2.3585 -2.6312 -0.5644 0
M  V30 15 O 1.8711 -2.3124 -1.8601 0
M  V30 16 H -3.5817 1.0076 2.9756 0
M  V30 17 H -4.4639 3.2998 1.6236 0
M  V30 18 H -2.1501 2.1079 -1.0329 0
M  V30 19 H -1.3886 -0.4061 0.5191 0
M  V30 20 H -0.2504 -0.8213 -1.6725 0
M  V30 21 H 0.357 1.8405 -2.077 0
M  V30 22 H 2.0197 0.1712 -1.3408 0
M  V30 23 H 0.6978 1.9616 0.3931 0
M  V30 24 H 0.8851 -0.2218 1.4835 0
M  V30 25 H 2.9929 0.7316 0.9793 0
M  V30 26 H 0.3897 -2.3094 0.2538 0
M  V30 27 H 1.6781 -2.518 1.4486 0
M  V30 28 H 3.3808 -2.2552 -0.4625 0
M  V30 29 H 2.3784 -3.7221 -0.4749 0
M  V30 30 H 2.4865 -2.7136 -2.4996 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 2 5 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 3 16
M  V30 16 1 4 17
M  V30 17 1 5 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
>  <Molecule Name>
448372

>  <DATABASE_ID>
DB01840

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

$$$$
DB02008
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 F 0.3181 -5.3384 -2.2283 0
M  V30 2 C -0.5035 -5.2034 -1.178 0
M  V30 3 C 2.0E-4 -4.7821 0.056 0
M  V30 4 C -1.8524 -5.5053 -1.3475 0
M  V30 5 C -0.8883 -4.6883 1.1387 0
M  V30 6 C 1.4681 -4.4567 0.2121 0
M  V30 7 C -2.7263 -5.3957 -0.2685 0
M  V30 8 C -2.2431 -4.9904 0.9748 0
M  V30 9 N 1.7002 -3.0567 0.5468 0
M  V30 10 C 1.889 -2.7269 1.9032 0
M  V30 11 C 1.7336 -2.1505 -0.5173 0
M  V30 12 O 1.8709 -3.5908 2.7855 0
M  V30 13 N 2.0903 -1.3784 2.217 0
M  V30 14 O 1.6136 -2.4473 -1.7006 0
M  V30 15 C 1.9368 -0.8148 -0.0926 0
M  V30 16 C 2.1062 -0.4509 1.2036 0
M  V30 17 C 2.2633 -0.9777 3.6094 0
M  V30 18 N 1.9999 0.3423 -0.8094 0
M  V30 19 N 2.2741 0.8939 1.3298 0
M  V30 20 C 0.9402 -0.8601 4.3749 0
M  V30 21 C 2.2012 1.365 0.0949 0
M  V30 22 C 0.0575 0.2884 3.8836 0
M  V30 23 C 2.3143 2.7958 -0.3237 0
M  V30 24 C -1.1925 0.4317 4.738 0
M  V30 25 C 1.1406 3.2649 -1.1526 0
M  V30 26 C -0.1315 3.383 -0.5793 0
M  V30 27 C 1.2993 3.5764 -2.5078 0
M  V30 28 C -1.221 3.7987 -1.3503 0
M  V30 29 C 0.2063 3.9929 -3.2768 0
M  V30 30 C -1.0624 4.1026 -2.7073 0
M  V30 31 N -2.209 4.5186 -3.4138 0
M  V30 32 C -2.3211 4.7459 -4.7739 0
M  V30 33 O -1.4469 4.6079 -5.6213 0
M  V30 34 C -3.7107 5.1891 -5.1573 0
M  V30 35 H -2.2098 -5.8268 -2.3206 0
M  V30 36 H -0.5326 -4.3869 2.1223 0
M  V30 37 H 2.0113 -4.6898 -0.7115 0
M  V30 38 H 1.8889 -5.1153 0.9812 0
M  V30 39 H -3.7798 -5.6313 -0.3941 0
M  V30 40 H -2.9208 -4.9125 1.8221 0
M  V30 41 H 2.8816 -1.7364 4.1047 0
M  V30 42 H 2.8248 -0.0375 3.6612 0
M  V30 43 H 1.8847 0.4354 -1.8113 0
M  V30 44 H 1.1728 -0.7026 5.4354 0
M  V30 45 H 0.3824 -1.8019 4.3088 0
M  V30 46 H 0.6194 1.229 3.9094 0
M  V30 47 H -0.247 0.1159 2.8459 0
M  V30 48 H 3.2507 2.9291 -0.8792 0
M  V30 49 H 2.3937 3.4354 0.5642 0
M  V30 50 H -1.8115 1.2553 4.3683 0
M  V30 51 H -1.7928 -0.4831 4.711 0
M  V30 52 H -0.9338 0.6431 5.7804 0
M  V30 53 H -0.2819 3.1457 0.4729 0
M  V30 54 H 2.2747 3.5049 -2.9847 0
M  V30 55 H -2.1937 3.8748 -0.8714 0
M  V30 56 H 0.3834 4.2311 -4.3213 0
M  V30 57 H -3.0487 4.6426 -2.8624 0
M  V30 58 H -4.4121 4.363 -5.0116 0
M  V30 59 H -3.7255 5.4907 -6.2083 0
M  V30 60 H -4.017 6.0414 -4.5438 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 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 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 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 8
M  V30 35 2 15 16
M  V30 36 2 19 21
M  V30 37 1 29 30
M  V30 38 1 4 35
M  V30 39 1 5 36
M  V30 40 1 6 37
M  V30 41 1 6 38
M  V30 42 1 7 39
M  V30 43 1 8 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 26 53
M  V30 57 1 27 54
M  V30 58 1 28 55
M  V30 59 1 29 56
M  V30 60 1 31 57
M  V30 61 1 34 58
M  V30 62 1 34 59
M  V30 63 1 34 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447371

>  <DATABASE_ID>
DB02008

>  <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O

$$$$
DB02197
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 S -3.0103 -6.0275 0.3251 0
M  V30 2 O -2.0742 -6.9753 0.8835 0
M  V30 3 O -4.3524 -5.8726 0.8355 0
M  V30 4 N -3.176 -6.4448 -1.2923 0
M  V30 5 C -2.239 -4.4413 0.2167 0
M  V30 6 C -3.0255 -3.2935 0.1297 0
M  V30 7 C -0.8501 -4.3394 0.2654 0
M  V30 8 C -2.4126 -2.036 0.0689 0
M  V30 9 C -0.2516 -3.0766 0.2045 0
M  V30 10 C -1.0194 -1.902 0.1038 0
M  V30 11 N -0.3516 -0.6743 0.0435 0
M  V30 12 C -0.7641 0.6486 -0.0883 0
M  V30 13 N 0.23 1.5532 -0.0814 0
M  V30 14 N -2.0537 0.9807 -0.2194 0
M  V30 15 C -0.0889 2.8539 -0.2095 0
M  V30 16 C -2.3438 2.2839 -0.354 0
M  V30 17 C 1.0302 3.8028 -0.2306 0
M  V30 18 C -1.3934 3.2719 -0.3613 0
M  V30 19 N 2.3777 3.539 0.0209 0
M  V30 20 C 1.0147 5.1575 -0.5402 0
M  V30 21 C 3.0628 4.7448 -0.1681 0
M  V30 22 C 3.0456 2.3703 0.4125 0
M  V30 23 N 2.255 5.7246 -0.4991 0
M  V30 24 C 4.4742 4.7483 0.0221 0
M  V30 25 C 4.3765 2.3834 0.5972 0
M  V30 26 C 5.1069 3.6187 0.3868 0
M  V30 27 H -4.165 -6.5305 -1.5276 0
M  V30 28 H -2.6296 -7.2828 -1.4913 0
M  V30 29 H -4.1108 -3.3608 0.1094 0
M  V30 30 H -0.2282 -5.2274 0.3503 0
M  V30 31 H -3.0555 -1.1633 -1.0E-4 0
M  V30 32 H 0.834 -3.0179 0.2392 0
M  V30 33 H 0.6547 -0.6993 0.1022 0
M  V30 34 H -3.3993 2.5164 -0.4609 0
M  V30 35 H -1.6785 4.3081 -0.473 0
M  V30 36 H 0.158 5.763 -0.8079 0
M  V30 37 H 2.4647 1.474 0.5679 0
M  V30 38 H 5.0125 5.6763 -0.1331 0
M  V30 39 H 4.9205 1.4966 0.9041 0
M  V30 40 H 6.1822 3.6085 0.5359 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 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 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 2 22 25
M  V30 25 2 24 26
M  V30 26 1 9 10
M  V30 27 1 16 18
M  V30 28 2 21 23
M  V30 29 1 25 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 6 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 16 34
M  V30 38 1 18 35
M  V30 39 1 20 36
M  V30 40 1 22 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
>  <Molecule Name>
5288527

>  <DATABASE_ID>
DB02197

>  <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)C=C1

$$$$
DB02312
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 P -1.5364 3.4797 -0.9701 0
M  V30 2 O -1.4653 4.3622 -2.1664 0
M  V30 3 O -1.112 1.955 -1.1857 0
M  V30 4 O -0.6243 3.9973 0.2318 0
M  V30 5 O -2.9871 3.4294 -0.3089 0
M  V30 6 C -1.2729 1.0497 -0.0994 0
M  V30 7 C -0.4322 -0.1981 -0.3804 0 CFG=1
M  V30 8 O 0.9614 0.1608 -0.2656 0
M  V30 9 C -0.7234 -1.3176 0.6246 0 CFG=2
M  V30 10 C 1.8099 -0.9063 -0.6645 0 CFG=1
M  V30 11 O -0.4419 -0.8799 1.968 0
M  V30 12 C 0.1574 -2.539 0.3208 0 CFG=1
M  V30 13 O 3.1557 -0.4614 -0.5482 0
M  V30 14 C 1.6392 -2.145 0.2356 0 CFG=1
M  V30 15 O -0.0477 -3.5196 1.3489 0
M  V30 16 O 2.4212 -3.2278 -0.2902 0
M  V30 17 H 0.2265 4.3354 -0.1028 0
M  V30 18 H -3.4256 4.2964 -0.3813 0
M  V30 19 H -0.9497 1.533 0.8281 0
M  V30 20 H -2.3338 0.7911 -0.0237 0
M  V30 21 H -0.6216 -0.5335 -1.4085 0
M  V30 22 H -1.7795 -1.6074 0.6046 0
M  V30 23 H 1.6383 -1.161 -1.7177 0
M  V30 24 H 0.3293 -0.2798 1.9286 0
M  V30 25 H -0.1521 -3.0035 -0.6226 0
M  V30 26 H 3.2459 0.238 -1.2176 0
M  V30 27 H 2.0264 -1.9448 1.2424 0
M  V30 28 H -0.0863 -3.0262 2.192 0
M  V30 29 H 3.3431 -2.9065 -0.294 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 14 16
M  V30 16 1 12 14
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 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
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
>  <Molecule Name>
449526

>  <DATABASE_ID>
DB02312

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

$$$$
DB02076
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 -1.9213 -1.2805 -2.9632 0
M  V30 2 O -3.0157 -1.0523 -3.9451 0
M  V30 3 O -2.1645 -0.7203 -1.4864 0
M  V30 4 O -1.5646 -2.823 -2.7764 0
M  V30 5 O -0.5298 -0.6533 -3.429 0
M  V30 6 C -1.1745 -0.9865 -0.4945 0
M  V30 7 C -1.3457 0.0411 0.6273 0 CFG=1
M  V30 8 O -2.6582 -0.1256 1.1968 0
M  V30 9 C -0.2901 -0.0908 1.7415 0 CFG=1
M  V30 10 O -0.2025 -1.4699 2.1616 0
M  V30 11 C 1.1385 0.3437 1.346 0 CFG=2
M  V30 12 O 1.9666 0.0878 2.5132 0
M  V30 13 C 1.2459 1.8282 0.965 0 CFG=1
M  V30 14 O 0.9882 2.6387 2.1094 0
M  V30 15 C 2.6368 2.0762 0.3946 0
M  V30 16 O 3.6119 2.474 1.0119 0
M  V30 17 O 2.7353 1.75 -0.9093 0
M  V30 18 H -2.3716 -3.3705 -2.7812 0
M  V30 19 H -0.4544 -0.6876 -4.4 0
M  V30 20 H -1.3457 -2.0038 -0.1287 0
M  V30 21 H -0.1756 -0.9207 -0.9335 0
M  V30 22 H -1.3475 1.0522 0.2102 0
M  V30 23 H -3.2703 -0.2078 0.4417 0
M  V30 24 H -0.6226 0.4642 2.6275 0
M  V30 25 H 0.4722 -1.4689 2.8698 0
M  V30 26 H 1.5199 -0.3085 0.5524 0
M  V30 27 H 2.9024 0.1713 2.2485 0
M  V30 28 H 0.527 2.1175 0.1937 0
M  V30 29 H 1.5831 2.3154 2.815 0
M  V30 30 H 3.6565 1.9842 -1.1549 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 13 28
M  V30 28 1 14 29
M  V30 29 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
91493

>  <DATABASE_ID>
DB02076

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

$$$$
DB01755
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 S 0.6403 4.489 0.3201 0
M  V30 2 O 2.0682 4.5862 0.4656 0
M  V30 3 O -0.1984 5.6623 0.2647 0
M  V30 4 N 0.2219 3.5881 -0.9826 0
M  V30 5 N 0.0211 3.5655 1.564 0
M  V30 6 C 0.9055 2.4883 -1.5125 0
M  V30 7 C 0.9257 2.5545 2.1617 0
M  V30 8 O 1.8873 1.9785 -0.9847 0
M  V30 9 C 0.3368 1.9701 -2.8614 0 CFG=1
M  V30 10 C 0.1082 1.4675 2.8629 0 CFG=1
M  V30 11 N 1.4396 1.9491 -3.8497 0
M  V30 12 C -0.3024 0.5668 -2.6848 0 CFG=2
M  V30 13 O -0.6385 0.6978 1.8978 0
M  V30 14 C 0.9853 0.4509 3.5887 0 CFG=1
M  V30 15 C -0.7389 -0.039 -4.0395 0
M  V30 16 C -1.4959 0.6435 -1.7193 0
M  V30 17 C -0.7589 -0.6546 2.4079 0 CFG=2
M  V30 18 O 1.4305 0.8875 4.8674 0
M  V30 19 C 0.0215 -0.7191 3.7251 0 CFG=2
M  V30 20 C -1.2919 -1.4548 -3.9303 0
M  V30 21 N -0.2541 -1.5742 1.4061 0
M  V30 22 O -0.8462 -0.4813 4.8465 0
M  V30 23 C -0.6553 -2.8741 1.264 0
M  V30 24 C 0.7033 -1.3341 0.4575 0
M  V30 25 N -1.5646 -3.5365 1.9957 0
M  V30 26 C 0.086 -3.3641 0.2018 0
M  V30 27 N 0.9359 -2.3935 -0.289 0
M  V30 28 C -1.7017 -4.8039 1.5556 0
M  V30 29 C -0.1444 -4.7006 -0.1641 0
M  V30 30 N -1.0568 -5.4127 0.5365 0
M  V30 31 N 0.5148 -5.3205 -1.2001 0
M  V30 32 H -0.6158 3.9414 -1.4319 0
M  V30 33 H -0.4111 4.1818 2.2539 0
M  V30 34 H 1.5796 3.0576 2.8822 0
M  V30 35 H 1.5406 2.0881 1.3909 0
M  V30 36 H -0.4187 2.6732 -3.2308 0
M  V30 37 H -0.6064 1.9349 3.5532 0
M  V30 38 H 1.8943 2.8627 -3.8769 0
M  V30 39 H 2.1601 1.3065 -3.5067 0
M  V30 40 H 0.4452 -0.1022 -2.2401 0
M  V30 41 H 1.8474 0.1531 2.9801 0
M  V30 42 H -1.4899 0.6048 -4.5133 0
M  V30 43 H 0.1182 -0.0792 -4.7212 0
M  V30 44 H -1.2128 1.0888 -0.762 0
M  V30 45 H -1.8916 -0.3511 -1.4933 0
M  V30 46 H -2.3068 1.2455 -2.143 0
M  V30 47 H -1.8268 -0.8572 2.5453 0
M  V30 48 H 2.2161 1.4509 4.7415 0
M  V30 49 H 0.528 -1.6716 3.9077 0
M  V30 50 H -1.4505 -1.8718 -4.9302 0
M  V30 51 H -0.5957 -2.1096 -3.3969 0
M  V30 52 H -2.2554 -1.4736 -3.4132 0
M  V30 53 H -0.2636 -0.1361 5.5549 0
M  V30 54 H 1.1924 -0.3743 0.3438 0
M  V30 55 H -2.4237 -5.4161 2.0889 0
M  V30 56 H 1.1939 -4.7982 -1.7343 0
M  V30 57 H 0.2893 -6.2806 -1.4033 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 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 19 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 17 19
M  V30 32 1 26 27
M  V30 33 1 29 30
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 11 39
M  V30 42 1 12 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 16 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 20 51
M  V30 54 1 20 52
M  V30 55 1 22 53
M  V30 56 1 24 54
M  V30 57 1 28 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 10 12 14 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446595

>  <DATABASE_ID>
DB01755

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

$$$$
DB02317
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 P 0.2425 -2.0229 2.1848 0
M  V30 2 O -0.1868 -3.3976 1.8258 0
M  V30 3 O -0.1846 -0.8273 1.2218 0
M  V30 4 O -0.2594 -1.5279 3.6139 0
M  V30 5 O 1.8215 -1.8276 2.3291 0
M  V30 6 C -0.0314 -1.0116 -0.172 0 CFG=1
M  V30 7 O -1.1308 -0.3832 -0.8542 0
M  V30 8 C 1.3025 -0.4329 -0.6907 0 CFG=2
M  V30 9 C -1.1913 1.0468 -0.6194 0 CFG=1
M  V30 10 O 2.4669 -0.9969 -0.078 0
M  V30 11 C 1.3152 1.0897 -0.5115 0 CFG=2
M  V30 12 C 0.0735 1.7269 -1.1632 0 CFG=1
M  V30 13 C -2.4643 1.5636 -1.2974 0
M  V30 14 O 2.5207 1.6341 -1.06 0
M  V30 15 O 0.1149 1.5983 -2.5934 0
M  V30 16 O -3.604 0.9502 -0.6892 0
M  V30 17 H -1.2156 -1.6775 3.7343 0
M  V30 18 H 2.1939 -2.506 2.9265 0
M  V30 19 H -0.0763 -2.0793 -0.4097 0
M  V30 20 H 1.3958 -0.659 -1.7593 0
M  V30 21 H -1.2862 1.2143 0.4607 0
M  V30 22 H 2.3473 -0.9983 0.8964 0
M  V30 23 H 1.3345 1.3316 0.5582 0
M  V30 24 H 0.0592 2.8019 -0.9534 0
M  V30 25 H -2.562 2.6473 -1.1857 0
M  V30 26 H -2.4917 1.3093 -2.3616 0
M  V30 27 H 3.2251 0.9826 -0.875 0
M  V30 28 H -0.0392 0.6673 -2.8289 0
M  V30 29 H -3.4414 -0.0108 -0.7386 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 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 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
123912

>  <DATABASE_ID>
DB02317

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

$$$$
DB02048
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.2283 0.1522 0.3044 0 CHG=1
M  V30 2 N -0.5044 -0.5119 1.4772 0
M  V30 3 C 0.5673 -0.4215 -0.6356 0
M  V30 4 C -0.8994 1.3888 0.3592 0
M  V30 5 C -1.2766 0.3193 2.1202 0
M  V30 6 N 1.0799 -1.642 -0.4068 0
M  V30 7 N 0.8687 0.1829 -1.7976 0
M  V30 8 N -1.5431 1.5048 1.4611 0
M  V30 9 H -0.8236 2.0963 -0.4777 0
M  V30 10 H -1.6954 0.1096 3.1169 0
M  V30 11 H 1.6776 -2.1332 -1.054 0
M  V30 12 H 0.8422 -2.0849 0.4763 0
M  V30 13 H 0.523 1.0997 -2.0438 0
M  V30 14 H 1.4655 -0.2748 -2.4757 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 1 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 5 8
M  V30 9 1 4 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 7 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3387240

>  <DATABASE_ID>
DB02048

>  <SMILES>
NC(=[NH2+])N1C=NC=N1

$$$$
DB02007
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 P 2.0222 2.5889 1.132 0
M  V30 2 O 1.8499 4.0643 1.1387 0
M  V30 3 O 1.4342 1.7827 -0.1144 0
M  V30 4 O 3.5342 2.0932 1.2022 0
M  V30 5 O 1.3836 1.8407 2.3961 0
M  V30 6 C 0.0349 1.8724 -0.3497 0
M  V30 7 C -0.5827 0.4759 -0.5027 0 CFG=1
M  V30 8 O -0.1712 -0.0669 -1.7693 0
M  V30 9 C -0.1915 -0.4727 0.6395 0 CFG=1
M  V30 10 C -0.7579 -1.3299 -2.0518 0 CFG=2
M  V30 11 O -0.6173 0.0217 1.915 0
M  V30 12 C -0.8324 -1.8468 0.4128 0 CFG=1
M  V30 13 O -2.1689 -1.1813 -2.1917 0
M  V30 14 C -0.4524 -2.3852 -0.9721 0 CFG=1
M  V30 15 O -0.3801 -2.7383 1.4452 0
M  V30 16 O -1.165 -3.5972 -1.2679 0
M  V30 17 H 4.0779 2.5124 0.5103 0
M  V30 18 H 1.7155 2.253 3.218 0
M  V30 19 H -0.4571 2.4115 0.4677 0
M  V30 20 H -0.1039 2.4514 -1.2686 0
M  V30 21 H -1.6711 0.6194 -0.5193 0
M  V30 22 H 0.8965 -0.6102 0.6861 0
M  V30 23 H -0.372 -1.6853 -3.0138 0
M  V30 24 H 0.0833 0.6417 2.218 0
M  V30 25 H -1.9224 -1.7935 0.5233 0
M  V30 26 H -2.2957 -0.8152 -3.0842 0
M  V30 27 H 0.6164 -2.628 -0.9795 0
M  V30 28 H -0.5538 -2.2665 2.2827 0
M  V30 29 H -2.1078 -3.3488 -1.3095 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 14 16
M  V30 16 1 12 14
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 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
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
>  <Molecule Name>
439284

>  <DATABASE_ID>
DB02007

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

$$$$
DB02532
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 -1.8649 -1.1652 1.1652 0
M  V30 2 C -0.8181 -1.8279 1.6558 0
M  V30 3 C -1.6084 -0.2075 0.2644 0
M  V30 4 N 0.4539 -1.6076 1.3235 0
M  V30 5 N -1.0662 -2.8115 2.5675 0
M  V30 6 N -2.73 0.4557 -0.2135 0
M  V30 7 C -0.3132 0.135 -0.136 0
M  V30 8 C 0.699 -0.6332 0.4418 0
M  V30 9 C 0.0184 1.1699 -1.0497 0
M  V30 10 C 2.0123 -0.3693 0.0782 0
M  V30 11 C 1.3431 1.4399 -1.3879 0
M  V30 12 C 2.338 0.6442 -0.8309 0
M  V30 13 N 1.654 2.4197 -2.31 0
M  V30 14 H -0.2808 -3.3059 2.9511 0
M  V30 15 H -2.0196 -2.9748 2.837 0
M  V30 16 H -2.7595 0.6729 -1.1982 0
M  V30 17 H -3.5852 0.1046 0.2008 0
M  V30 18 H -0.7728 1.7733 -1.4853 0
M  V30 19 H 2.8088 -0.9691 0.5127 0
M  V30 20 H 3.3813 0.8044 -1.0889 0
M  V30 21 H 0.9415 3.0563 -2.6407 0
M  V30 22 H 2.6196 2.6594 -2.4914 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 7 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 7 8
M  V30 14 2 11 12
M  V30 15 1 5 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 9 18
M  V30 20 1 10 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
292661

>  <DATABASE_ID>
DB02532

>  <SMILES>
NC1=CC=C2N=C(N)N=C(N)C2=C1

$$$$
DB02459
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 -2.3186 3.3246 -1.8545 0
M  V30 2 C -2.5525 2.2179 -1.4056 0
M  V30 3 O -3.7514 1.634 -1.579 0
M  V30 4 C -1.6052 1.3726 -0.6394 0
M  V30 5 C -0.3233 1.8757 -0.3846 0
M  V30 6 C -1.9569 0.1025 -0.1664 0
M  V30 7 C 0.5988 1.1105 0.3346 0
M  V30 8 C -1.0281 -0.6566 0.5517 0
M  V30 9 C 0.2564 -0.1634 0.7948 0
M  V30 10 N 1.175 -0.9218 1.5289 0
M  V30 11 C 1.9888 -1.7064 0.9027 0
M  V30 12 N 2.097 -1.9209 -0.4228 0
M  V30 13 N 2.8742 -2.4373 1.6017 0
M  V30 14 H -4.2642 2.2986 -2.0851 0
M  V30 15 H -0.0396 2.8653 -0.7366 0
M  V30 16 H -2.9496 -0.3034 -0.343 0
M  V30 17 H 1.5896 1.5052 0.5437 0
M  V30 18 H -1.3024 -1.6377 0.9304 0
M  V30 19 H 2.6686 -2.6595 -0.797 0
M  V30 20 H 1.4799 -1.4342 -1.0579 0
M  V30 21 H 3.644 -2.9231 1.1754 0
M  V30 22 H 2.8677 -2.325 2.6067 0
M  V30 END ATOM
M  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 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 12 19
M  V30 20 1 12 20
M  V30 21 1 13 21
M  V30 22 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
159772

>  <DATABASE_ID>
DB02459

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

$$$$
DB02368
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 4.2279 -1.3821 1.7663 0
M  V30 2 C 3.1692 -1.9234 2.0485 0
M  V30 3 N 1.9331 -1.4204 1.7849 0
M  V30 4 N 3.1294 -3.1234 2.6715 0
M  V30 5 C 1.761 -0.1407 1.1336 0
M  V30 6 C 0.3439 0.0192 0.5943 0
M  V30 7 C 0.1633 1.3624 -0.1152 0
M  V30 8 C -1.2817 1.6171 -0.5598 0 CFG=2
M  V30 9 N -1.6998 0.7116 -1.6291 0
M  V30 10 C -1.3988 3.0404 -1.1009 0
M  V30 11 C -2.4 -0.4436 -1.3911 0
M  V30 12 O -1.3532 3.3673 -2.2785 0
M  V30 13 O -1.5255 3.9705 -0.1342 0
M  V30 14 O -2.6915 -0.8419 -0.2687 0
M  V30 15 C -2.7489 -1.212 -2.6361 0
M  V30 16 H 1.1282 -1.8886 2.1719 0
M  V30 17 H 2.2746 -3.6175 2.8642 0
M  V30 18 H 4.0137 -3.5571 2.8964 0
M  V30 19 H 2.4955 -0.0541 0.3248 0
M  V30 20 H 1.9851 0.6358 1.8736 0
M  V30 21 H -0.373 -0.0645 1.4205 0
M  V30 22 H 0.1317 -0.8043 -0.0971 0
M  V30 23 H 0.8346 1.4085 -0.9828 0
M  V30 24 H 0.4785 2.1667 0.562 0
M  V30 25 H -1.9791 1.5126 0.2795 0
M  V30 26 H -1.5182 1.0071 -2.5836 0
M  V30 27 H -1.5831 4.8217 -0.6176 0
M  V30 28 H -2.9437 -0.5344 -3.4722 0
M  V30 29 H -3.6483 -1.8073 -2.4562 0
M  V30 30 H -1.9184 -1.8744 -2.8937 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 2 11 14
M  V30 14 1 11 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 9 26
M  V30 26 1 13 27
M  V30 27 1 15 28
M  V30 28 1 15 29
M  V30 29 1 15 30
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
>  <Molecule Name>
656979

>  <DATABASE_ID>
DB02368

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

$$$$
DB01849
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3108 -2.022 -1.8664 0
M  V30 2 C 0.2164 -1.1457 -1.0162 0
M  V30 3 N 1.3013 -0.6372 -0.3646 0
M  V30 4 N -0.9865 -0.6117 -0.6704 0
M  V30 5 C 1.3174 0.4697 0.443 0
M  V30 6 C -1.1352 0.2595 0.4655 0
M  V30 7 O 2.351 0.8544 0.9841 0
M  V30 8 C 0.0208 1.2288 0.551 0
M  V30 9 H 2.1851 -1.0913 -0.5378 0
M  V30 10 H -1.7936 -1.0058 -1.1401 0
M  V30 11 H -2.0881 0.7883 0.3697 0
M  V30 12 H -1.1788 -0.3747 1.3581 0
M  V30 13 H -0.0071 1.7764 1.4979 0
M  V30 14 H -0.0126 1.9503 -0.273 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 8
M  V30 9 1 3 9
M  V30 10 1 4 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 8 13
M  V30 14 1 8 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
649

>  <DATABASE_ID>
DB01849

>  <SMILES>
O=C1CCNC(=O)N1

$$$$
DB02129
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 -2.9937 1.0233 0.236 0
M  V30 2 C -1.7896 0.8856 0.0644 0
M  V30 3 N -0.9404 1.9465 -0.0415 0
M  V30 4 N -1.2111 -0.3383 -0.0147 0
M  V30 5 C 0.4274 1.8949 -0.0121 0
M  V30 6 C 0.1676 -0.5193 -0.4334 0 CFG=1
M  V30 7 O 1.1063 2.9158 -0.0919 0
M  V30 8 C 1.0423 0.5389 0.2065 0
M  V30 9 C 0.6054 -1.9346 -0.073 0
M  V30 10 O -0.1373 -2.889 0.1042 0
M  V30 11 O 1.941 -2.1008 -0.038 0
M  V30 12 H -1.3648 2.8618 -0.0777 0
M  V30 13 H -1.8266 -1.1439 0.0671 0
M  V30 14 H 0.1843 -0.4287 -1.5262 0
M  V30 15 H 1.1371 0.382 1.2879 0
M  V30 16 H 2.0476 0.5303 -0.2284 0
M  V30 17 H 2.0642 -3.0536 0.1646 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 6 8
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 17 1 11 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
>  <Molecule Name>
439216

>  <DATABASE_ID>
DB02129

>  <SMILES>
OC(=O)[C@@H]1CC(=O)NC(=O)N1

$$$$
DB01947
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 P -1.962 -1.3895 0.1633 0
M  V30 2 O -2.7967 -0.2662 -0.3476 0
M  V30 3 O -0.6097 -0.994 0.9356 0
M  V30 4 O -2.755 -2.2996 1.2109 0
M  V30 5 O -1.5622 -2.4597 -0.9523 0
M  V30 6 C 0.3372 -0.2432 0.2963 0
M  V30 7 C 0.4909 1.117 0.576 0
M  V30 8 C 1.1893 -0.8723 -0.6124 0
M  V30 9 C 1.4859 1.8531 -0.0779 0
M  V30 10 C -0.38 1.7938 1.558 0
M  V30 11 C 2.1795 -0.1354 -1.2636 0
M  V30 12 C 2.3264 1.2262 -0.9991 0
M  V30 13 O -0.2385 2.9759 1.8493 0
M  V30 14 H -3.3406 -1.7639 1.7767 0
M  V30 15 H -2.3128 -2.6394 -1.5462 0
M  V30 16 H 1.0892 -1.936 -0.8159 0
M  V30 17 H 1.61 2.9143 0.1301 0
M  V30 18 H -1.1695 1.1872 2.0299 0
M  V30 19 H 2.8403 -0.6248 -1.9754 0
M  V30 20 H 3.0992 1.7997 -1.5057 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 11 12
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287463

>  <DATABASE_ID>
DB01947

>  <SMILES>
OP(O)(=O)OC1=C(C=O)C=CC=C1

$$$$
DB02053
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 -2.977 -0.4019 -0.1607 0
M  V30 2 O -3.6808 -1.3926 -1.0204 0
M  V30 3 O -1.4734 -0.7502 0.27 0
M  V30 4 O -2.8848 1.0662 -0.7769 0
M  V30 5 O -3.7014 -0.1178 1.2331 0
M  V30 6 C -0.5781 -1.1484 -0.7558 0
M  V30 7 C 0.3387 0.004 -1.1849 0 CFG=1
M  V30 8 O -0.4842 1.0533 -1.7451 0
M  V30 9 C 1.2169 0.6312 -0.0745 0 CFG=1
M  V30 10 O 0.4089 1.5713 0.6538 0
M  V30 11 C 1.8822 -0.4007 0.8488 0 CFG=1
M  V30 12 O 2.645 -1.3422 0.098 0
M  V30 13 C 2.7953 0.2664 1.865 0
M  V30 14 O 2.9573 1.482 1.9439 0
M  V30 15 H -2.3567 1.0591 -1.6044 0
M  V30 16 H -4.6531 0.0308 1.0982 0
M  V30 17 H 0.0016 -1.9995 -0.3876 0
M  V30 18 H -1.1453 -1.5022 -1.6243 0
M  V30 19 H 0.9866 -0.3638 -1.9886 0
M  V30 20 H -0.5515 1.7057 -1.0045 0
M  V30 21 H 1.9857 1.2307 -0.58 0
M  V30 22 H 1.0115 2.0506 1.2622 0
M  V30 23 H 1.1319 -0.9425 1.4342 0
M  V30 24 H 3.3389 -0.8577 -0.3873 0
M  V30 25 H 3.3022 -0.4204 2.5647 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 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 11 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=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
77982

>  <DATABASE_ID>
DB02053

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

$$$$
DB02038
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 P -1.4518 -1.7746 -2.3398 0
M  V30 2 O -1.5268 -2.8085 -1.2683 0
M  V30 3 O -1.2753 -0.2509 -1.8978 0
M  V30 4 O -0.2957 -1.9992 -3.4138 0
M  V30 5 O -2.7444 -1.7453 -3.28 0
M  V30 6 C -2.1686 0.2205 -0.9137 0
M  V30 7 C -1.5355 1.3745 -0.1822 0
M  V30 8 C -0.5282 1.2214 0.7984 0
M  V30 9 C -1.9485 2.6688 -0.4972 0
M  V30 10 C -0.0026 2.3873 1.3799 0
M  V30 11 C -0.0426 -0.1512 1.2129 0
M  V30 12 N -1.4774 3.7905 0.0885 0
M  V30 13 O 1.0104 2.3395 2.2988 0
M  V30 14 C -0.512 3.639 1.0235 0
M  V30 15 N 0.8392 -0.7161 0.2032 0
M  V30 16 C 0.0151 4.8942 1.6543 0
M  V30 17 C 1.2512 -2.0906 0.5059 0 CFG=1
M  V30 18 C 1.9612 -2.7144 -0.6782 0
M  V30 19 C 2.3361 -2.2448 1.567 0
M  V30 20 O 1.6978 -2.557 -1.864 0
M  V30 21 N 2.9612 -3.5138 -0.1844 0
M  V30 22 O 3.0643 -3.4304 1.2217 0
M  V30 23 H 0.563 -2.1552 -2.9493 0
M  V30 24 H -2.8908 -2.6231 -3.6737 0
M  V30 25 H -2.4482 -0.5674 -0.2066 0
M  V30 26 H -3.0944 0.5341 -1.4098 0
M  V30 27 H -2.7047 2.849 -1.2582 0
M  V30 28 H -0.9123 -0.7982 1.3785 0
M  V30 29 H 0.4664 -0.1027 2.1821 0
M  V30 30 H 1.6463 1.6682 2.0044 0
M  V30 31 H 1.6353 -0.1128 0.0109 0
M  V30 32 H -0.5129 5.7736 1.2712 0
M  V30 33 H -0.1255 4.8633 2.7394 0
M  V30 34 H 1.0794 5.0144 1.4295 0
M  V30 35 H 0.3917 -2.7351 0.7267 0
M  V30 36 H 1.9148 -2.35 2.5714 0
M  V30 37 H 3.0406 -1.4042 1.5707 0
M  V30 38 H 3.6258 -4.053 -0.7232 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 12 14
M  V30 23 1 21 22
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 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 13 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 37 1 19 36
M  V30 38 1 19 37
M  V30 39 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
>  <Molecule Name>
445005

>  <DATABASE_ID>
DB02038

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@H]2CONC2=O)=C1O

$$$$
DB01923
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 -2.4076 1.2032 -2.488 0
M  V30 2 O -3.8065 1.0575 -2.0067 0
M  V30 3 O -1.3075 0.2572 -1.8134 0
M  V30 4 O -2.2251 0.9195 -4.0457 0
M  V30 5 O -1.8046 2.6718 -2.3462 0
M  V30 6 C -1.2204 0.2998 -0.3917 0
M  V30 7 C 0.1942 -0.1269 0.0041 0 CFG=2
M  V30 8 O 0.4129 -1.4688 -0.4787 0
M  V30 9 C 0.3738 -0.1412 1.5252 0 CFG=1
M  V30 10 O -0.3062 -1.2622 2.0821 0
M  V30 11 C 1.8661 -0.1133 1.8482 0
M  V30 12 O 2.5058 0.9444 1.8455 0
M  V30 13 C 2.5548 -1.4371 2.1464 0
M  V30 14 O 3.9669 -1.286 2.2288 0
M  V30 15 H -2.7089 0.1195 -4.3197 0
M  V30 16 H -2.4068 3.3371 -2.7249 0
M  V30 17 H -1.9696 -0.3937 0.0035 0
M  V30 18 H -1.4336 1.3096 -0.0256 0
M  V30 19 H 0.9295 0.5199 -0.4883 0
M  V30 20 H 0.1953 -1.4364 -1.4329 0
M  V30 21 H -0.0551 0.7592 1.9793 0
M  V30 22 H -0.2102 -1.9839 1.4245 0
M  V30 23 H 2.1932 -1.8193 3.1045 0
M  V30 24 H 2.3395 -2.1552 1.3524 0
M  V30 25 H 4.1309 -0.3392 2.4136 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 13 24
M  V30 24 1 14 25
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
>  <Molecule Name>
23615404

>  <DATABASE_ID>
DB01923

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

$$$$
DB02407
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3162 1.028 0.079 0
M  V30 2 C -0.7216 1.0526 1.3956 0
M  V30 3 C 0.841 0.2124 -0.1344 0
M  V30 4 N -0.0509 0.3867 2.3548 0
M  V30 5 C -1.8313 1.7675 1.764 0
M  V30 6 C 1.1975 0.2469 -1.6328 0
M  V30 7 C -0.5008 0.454 3.6204 0
M  V30 8 N -2.7422 2.5443 1.1101 0
M  V30 9 C -2.2238 1.7831 3.0848 0
M  V30 10 C 0.0717 -0.3136 -2.5206 0
M  V30 11 C 2.5168 -0.488 -1.9132 0
M  V30 12 N -1.5691 1.1253 4.0545 0
M  V30 13 N 0.2142 -0.2393 4.5558 0
M  V30 14 C -3.6368 2.9933 2.0435 0
M  V30 15 N -3.3488 2.5489 3.2482 0
M  V30 16 C -0.0632 -1.8322 -2.4229 0
M  V30 17 C 2.3856 -2.007 -1.8145 0
M  V30 18 C 1.2621 -2.5345 -2.7016 0
M  V30 19 H 0.6418 -0.8145 0.1929 0
M  V30 20 H 1.6837 0.6174 0.4409 0
M  V30 21 H 1.3268 1.3025 -1.9082 0
M  V30 22 H -2.7495 2.7467 0.1199 0
M  V30 23 H 0.286 -0.0492 -3.5646 0
M  V30 24 H -0.8875 0.1568 -2.2768 0
M  V30 25 H 3.2991 -0.1407 -1.228 0
M  V30 26 H 2.8548 -0.2305 -2.9255 0
M  V30 27 H 1.0233 -0.7519 4.2553 0
M  V30 28 H -0.1046 -0.2017 5.5087 0
M  V30 29 H -4.4699 3.6355 1.7883 0
M  V30 30 H -0.4266 -2.1125 -1.4274 0
M  V30 31 H -0.8168 -2.1781 -3.1398 0
M  V30 32 H 3.3324 -2.4746 -2.1081 0
M  V30 33 H 2.2011 -2.2997 -0.7742 0
M  V30 34 H 1.534 -2.3897 -3.7546 0
M  V30 35 H 1.1471 -3.6136 -2.549 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 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 16 18
M  V30 18 1 9 12
M  V30 19 2 14 15
M  V30 20 1 17 18
M  V30 21 1 3 19
M  V30 22 1 3 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 10 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 16 30
M  V30 33 1 16 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4564

>  <DATABASE_ID>
DB02407

>  <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1

$$$$
DB02236
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 P 1.445 0.3209 -2.5701 0
M  V30 2 O 0.8654 -0.8474 -3.29 0
M  V30 3 O 2.4086 -0.0317 -1.341 0
M  V30 4 O 2.3078 1.2763 -3.5092 0
M  V30 5 O 0.349 1.3058 -1.9682 0
M  V30 6 C 1.9044 -0.9179 -0.3492 0
M  V30 7 C 1.9039 -0.2377 1.029 0 CFG=1
M  V30 8 O 0.9688 0.8599 1.0567 0
M  V30 9 C 1.4183 -1.1672 2.1329 0 CFG=1
M  V30 10 C -0.3099 0.3592 1.4806 0 CFG=2
M  V30 11 O 1.7753 -0.6569 3.4327 0
M  V30 12 C -0.0972 -1.0816 1.994 0 CFG=2
M  V30 13 N -1.1125 0.4664 0.2965 0
M  V30 14 O -0.7222 -1.3527 3.248 0
M  V30 15 C -2.438 0.1458 0.2122 0
M  V30 16 O -3.091 -0.2924 1.1529 0
M  V30 17 C -3.0454 0.3051 -1.1894 0
M  V30 18 N -2.3203 1.3016 -2.0234 0
M  V30 19 H 2.8751 0.7627 -4.11 0
M  V30 20 H -0.5206 1.2388 -2.4321 0
M  V30 21 H 0.9037 -1.2609 -0.6301 0
M  V30 22 H 2.5621 -1.793 -0.3314 0
M  V30 23 H 2.8923 0.1832 1.2407 0
M  V30 24 H 1.8 -2.1897 2.0641 0
M  V30 25 H -0.725 1.0218 2.2473 0
M  V30 26 H 2.7418 -0.5361 3.4502 0
M  V30 27 H -0.4659 -1.8143 1.2677 0
M  V30 28 H -0.6765 0.9477 -0.484 0
M  V30 29 H -0.1222 -0.9694 3.9214 0
M  V30 30 H -3.0135 -0.6688 -1.6866 0
M  V30 31 H -4.088 0.6206 -1.0801 0
M  V30 32 H -2.4132 2.2046 -1.5423 0
M  V30 33 H -2.8717 1.4162 -2.8799 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 17 18
M  V30 18 1 10 12
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 17 30
M  V30 31 1 17 31
M  V30 32 1 18 32
M  V30 33 1 18 33
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
>  <Molecule Name>
5459918

>  <DATABASE_ID>
DB02236

>  <SMILES>
NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

$$$$
DB02262
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 0.7075 2.5173 -1.494 0
M  V30 2 C 0.3797 1.3853 -1.1577 0
M  V30 3 N 0.2678 1.0196 0.1504 0
M  V30 4 N 0.1016 0.4042 -2.0666 0
M  V30 5 C -0.0963 -0.2373 0.5586 0
M  V30 6 C -0.2682 -0.8747 -1.7599 0
M  V30 7 C -0.19 -0.5372 2.0074 0
M  V30 8 C -0.3692 -1.1999 -0.3266 0
M  V30 9 O -0.5074 -1.7199 -2.6138 0
M  V30 10 O -0.4981 -1.5979 2.5169 0
M  V30 11 O 0.1181 0.5459 2.7484 0
M  V30 12 H 0.4663 1.7216 0.8577 0
M  V30 13 H 0.1762 0.6464 -3.0426 0
M  V30 14 H -0.6609 -2.2076 -0.0588 0
M  V30 15 H 0.0232 0.2329 3.6738 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 6 8
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 8 14
M  V30 15 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
967

>  <DATABASE_ID>
DB02262

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

$$$$
DB02267
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6188 2.2449 0.6962 0
M  V30 2 C 1.0056 1.0966 0.8634 0
M  V30 3 O 1.8014 0.4883 -0.0435 0
M  V30 4 C 0.7021 0.2103 2.0794 0 CFG=2
M  V30 5 N -0.7004 0.4116 2.4946 0
M  V30 6 C 1.6317 0.5959 3.2167 0
M  V30 7 C -1.7259 -0.054 1.7341 0
M  V30 8 C 3.0072 0.0841 2.9223 0
M  V30 9 N -1.5062 -0.772 0.6991 0
M  V30 10 N -2.911 0.3757 2.2068 0
M  V30 11 O 3.3694 -1.0781 2.9765 0
M  V30 12 O 3.8586 1.0581 2.5557 0
M  V30 13 C -2.5828 -1.132 -0.2117 0
M  V30 14 C -1.9272 -1.4695 -1.5577 0
M  V30 15 C -1.1715 -0.2576 -2.1294 0
M  V30 16 C 0.0389 -0.5746 -3.0192 0 CFG=2
M  V30 17 N 1.0251 -1.4733 -2.3868 0
M  V30 18 C 0.739 0.7615 -3.3112 0
M  V30 19 O 1.5184 1.3468 -2.5662 0
M  V30 20 O 0.3717 1.3067 -4.4878 0
M  V30 21 H 1.8427 1.0993 -0.8252 0
M  V30 22 H 0.8462 -0.8415 1.8028 0
M  V30 23 H -0.8755 1.2714 2.9969 0
M  V30 24 H 1.6633 1.6811 3.373 0
M  V30 25 H 1.3116 0.1552 4.1684 0
M  V30 26 H -3.7676 0.0917 1.7561 0
M  V30 27 H -2.9882 0.7491 3.1396 0
M  V30 28 H 4.6969 0.5894 2.3551 0
M  V30 29 H -3.1209 -2.0077 0.1662 0
M  V30 30 H -3.2969 -0.3132 -0.3561 0
M  V30 31 H -2.6933 -1.7909 -2.2726 0
M  V30 32 H -1.264 -2.3248 -1.4014 0
M  V30 33 H -1.8847 0.3502 -2.703 0
M  V30 34 H -0.8372 0.4034 -1.3216 0
M  V30 35 H -0.2792 -1.0281 -3.9638 0
M  V30 36 H 1.2771 -1.0881 -1.4694 0
M  V30 37 H 0.5991 -2.3753 -2.1874 0
M  V30 38 H 0.8844 2.14 -4.5364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 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 2 18 19
M  V30 19 1 18 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 6 25
M  V30 25 1 10 26
M  V30 26 1 10 27
M  V30 27 1 12 28
M  V30 28 1 13 29
M  V30 29 1 13 30
M  V30 30 1 14 31
M  V30 31 1 14 32
M  V30 32 1 15 33
M  V30 33 1 15 34
M  V30 34 1 16 35
M  V30 35 1 17 36
M  V30 36 1 17 37
M  V30 37 1 20 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448718

>  <DATABASE_ID>
DB02267

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

$$$$
DB02358
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 0.5498 4.5631 7.7985 0
M  V30 2 C 0.6653 4.4691 6.575 0
M  V30 3 N 0.8946 5.5593 5.7646 0
M  V30 4 C 0.534 3.0677 5.9522 0
M  V30 5 C 0.9906 5.3618 4.4937 0
M  V30 6 N 0.2852 2.0317 6.8321 0
M  V30 7 C 0.6643 3.003 4.6081 0
M  V30 8 N 0.8841 4.1549 3.9029 0
M  V30 9 N 1.2123 6.3834 3.6445 0
M  V30 10 N 0.5846 1.7727 3.981 0
M  V30 11 C 0.6794 1.5704 2.6138 0
M  V30 12 O 0.8169 2.4966 1.8186 0
M  V30 13 N 0.6012 0.2288 2.2936 0
M  V30 14 C 0.6056 -0.3419 1.0042 0
M  V30 15 C 0.7831 -1.7283 0.9181 0
M  V30 16 C 0.4219 0.3905 -0.1714 0
M  V30 17 C 0.7859 -2.3699 -0.324 0
M  V30 18 C 0.4245 -0.248 -1.4187 0
M  V30 19 C 0.5987 -1.6329 -1.4971 0
M  V30 20 C 0.6039 -2.3618 -2.7924 0
M  V30 21 O 1.2541 -3.3921 -2.9209 0
M  V30 22 N -0.1889 -1.8459 -3.7903 0
M  V30 23 C -0.2714 -2.4593 -5.112 0 CFG=2
M  V30 24 C -0.1817 -1.3317 -6.1387 0
M  V30 25 C -1.5802 -3.2306 -5.3207 0
M  V30 26 O -0.5039 -0.1655 -5.9591 0
M  V30 27 O 0.2595 -1.7429 -7.3439 0
M  V30 28 C -1.7878 -4.3877 -4.3404 0
M  V30 29 C -2.2493 -3.9841 -2.9634 0
M  V30 30 O -2.009 -4.5781 -1.9246 0
M  V30 31 O -3.0706 -2.9175 -2.9478 0
M  V30 32 H 0.1954 2.3101 7.811 0
M  V30 33 H 0.0064 1.1103 6.5452 0
M  V30 34 H 0.9611 4.0369 2.8961 0
M  V30 35 H 1.3033 7.3125 4.0351 0
M  V30 36 H 1.3048 6.2656 2.6479 0
M  V30 37 H 0.454 0.9732 4.5772 0
M  V30 38 H 0.6208 -0.4233 3.0623 0
M  V30 39 H 0.9293 -2.3326 1.81 0
M  V30 40 H 0.2738 1.4664 -0.1539 0
M  V30 41 H 0.9266 -3.4488 -0.3751 0
M  V30 42 H 0.3145 0.3592 -2.3132 0
M  V30 43 H -0.7345 -1.0044 -3.6419 0
M  V30 44 H 0.5935 -3.1172 -5.2544 0
M  V30 45 H -2.4324 -2.5399 -5.2925 0
M  V30 46 H -1.5717 -3.6482 -6.3364 0
M  V30 47 H 0.2672 -0.9299 -7.892 0
M  V30 48 H -2.5556 -5.0609 -4.7392 0
M  V30 49 H -0.8606 -4.9625 -4.2404 0
M  V30 50 H -3.3204 -2.8369 -2.0029 0
M  V30 END ATOM
M  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 7 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 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 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 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 8
M  V30 32 1 18 19
M  V30 33 1 6 32
M  V30 34 1 6 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 13 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 22 43
M  V30 45 1 23 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 27 47
M  V30 49 1 28 48
M  V30 50 1 28 49
M  V30 51 1 31 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445076

>  <DATABASE_ID>
DB02358

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

$$$$
DB02475
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9316 0.3104 -2.6415 0
M  V30 2 C -1.9092 0.0927 -1.9688 0
M  V30 3 N -2.2084 0.3806 -0.6823 0
M  V30 4 C -3.3066 -0.5219 -2.179 0
M  V30 5 C -1.5296 1.2427 0.261 0 CFG=2
M  V30 6 C -3.6161 0.0254 -0.7696 0
M  V30 7 C -1.6678 2.6972 -0.212 0
M  V30 8 C -0.0773 0.8124 0.5178 0
M  V30 9 O -2.6146 3.1709 -0.8267 0
M  V30 10 O -0.6765 3.515 0.1957 0
M  V30 11 C 0.0119 -0.5926 1.1319 0
M  V30 12 C 1.4407 -0.9684 1.5287 0
M  V30 13 N 2.2502 -1.0835 0.324 0
M  V30 14 C 3.4881 -1.3875 0.4399 0
M  V30 15 N 4.1973 -1.6341 1.5552 0
M  V30 16 N 4.2405 -1.4896 -0.6664 0
M  V30 17 H -3.8789 -0.0697 -2.9919 0
M  V30 18 H -3.2982 -1.6108 -2.2715 0
M  V30 19 H -2.0843 1.1797 1.2058 0
M  V30 20 H -3.9186 -0.7237 -0.0339 0
M  V30 21 H -4.287 0.888 -0.7383 0
M  V30 22 H 0.5009 0.8558 -0.4126 0
M  V30 23 H 0.3963 1.5202 1.2095 0
M  V30 24 H -0.9113 4.381 -0.1988 0
M  V30 25 H -0.619 -0.635 2.028 0
M  V30 26 H -0.3777 -1.3355 0.4257 0
M  V30 27 H 1.4133 -1.9277 2.0594 0
M  V30 28 H 1.8475 -0.2082 2.2061 0
M  V30 29 H 3.7574 -1.5861 2.4612 0
M  V30 30 H 5.1997 -1.722 1.5269 0
M  V30 31 H 5.1529 -1.9099 -0.6804 0
M  V30 32 H 3.7689 -1.3224 -1.5463 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 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 14 16
M  V30 16 1 4 6
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 6 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 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441123

>  <DATABASE_ID>
DB02475

>  <SMILES>
NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O

$$$$
DB02011
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 -3.016 -1.1896 -1.9834 0
M  V30 2 O -3.5796 -0.3459 -0.8897 0
M  V30 3 O -3.3648 -2.7434 -1.8165 0
M  V30 4 O -3.8 -0.8883 -3.3555 0
M  V30 5 C -1.3128 -1.0545 -2.4144 0
M  V30 6 C -0.3815 -1.3549 -1.2825 0
M  V30 7 O -0.7305 -1.9047 -0.2455 0
M  V30 8 N 0.9206 -0.961 -1.5278 0
M  V30 9 C 1.9834 -1.1547 -0.5602 0
M  V30 10 C 2.2865 0.1148 0.2352 0
M  V30 11 C 1.1417 0.5165 1.1735 0
M  V30 12 C 1.4607 1.7606 2.0115 0 CFG=2
M  V30 13 N 2.595 1.4969 2.9286 0
M  V30 14 C 0.2259 2.186 2.8167 0
M  V30 15 O 0.1204 2.1871 4.0344 0
M  V30 16 O -0.7887 2.6133 2.0402 0
M  V30 17 H -4.2063 -2.895 -1.3484 0
M  V30 18 H -4.756 -0.7601 -3.2112 0
M  V30 19 H -1.1176 -0.0347 -2.7646 0
M  V30 20 H -1.0749 -1.7349 -3.2391 0
M  V30 21 H 1.1555 -0.5256 -2.4106 0
M  V30 22 H 2.8717 -1.4451 -1.1311 0
M  V30 23 H 1.7342 -1.9823 0.1124 0
M  V30 24 H 2.4988 0.9412 -0.454 0
M  V30 25 H 3.198 -0.0621 0.8174 0
M  V30 26 H 0.2422 0.7132 0.5782 0
M  V30 27 H 0.8918 -0.3242 1.8341 0
M  V30 28 H 1.7405 2.6014 1.3667 0
M  V30 29 H 2.7133 2.3184 3.5263 0
M  V30 30 H 2.3056 0.7626 3.5801 0
M  V30 31 H -1.5126 2.8127 2.6704 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 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 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 5 19
M  V30 19 1 5 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 11 26
M  V30 26 1 11 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 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
124992

>  <DATABASE_ID>
DB02011

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

$$$$
DB02276
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.8288 2.3064 0.4768 0
M  V30 2 O -2.6559 1.1357 0.8736 0
M  V30 3 O -1.3436 2.3385 -1.0471 0
M  V30 4 O -2.55 3.7071 0.7082 0
M  V30 5 O -0.4725 2.4723 1.2986 0
M  V30 6 C -1.1801 1.11 -1.7441 0 CFG=2
M  V30 7 C -0.4174 0.026 -0.9565 0
M  V30 8 C -0.4494 1.4358 -3.0534 0
M  V30 9 O -0.7416 -1.1604 -0.9638 0
M  V30 10 N 0.6596 0.4842 -0.234 0
M  V30 11 C -0.4243 0.2619 -4.0362 0
M  V30 12 C 1.3685 -0.3882 0.6949 0 CFG=2
M  V30 13 C 0.3328 0.5725 -5.3299 0
M  V30 14 C 0.4701 -0.4587 1.9549 0
M  V30 15 C 2.7531 0.1704 1.043 0
M  V30 16 C -0.3377 1.6334 -6.1888 0
M  V30 17 O 0.477 0.4233 2.8155 0
M  V30 18 N -0.4548 -1.4884 1.8905 0
M  V30 19 C 3.7173 0.2879 -0.1551 0
M  V30 20 C -1.4213 -1.7865 2.8652 0
M  V30 21 C 4.0028 -1.0626 -0.8126 0
M  V30 22 C 5.0311 0.9283 0.301 0
M  V30 23 C -1.2238 -1.5306 4.2253 0
M  V30 24 C -2.6073 -2.3965 2.4404 0
M  V30 25 C -2.2125 -1.8617 5.1579 0
M  V30 26 C -3.6029 -2.7309 3.3633 0
M  V30 27 C -3.4015 -2.4592 4.7219 0
M  V30 28 N -4.443 -2.8064 5.6966 0 CHG=1
M  V30 29 O -5.4756 -3.344 5.271 0
M  V30 30 O -4.228 -2.5453 6.889 0 CHG=-1
M  V30 31 H -3.4924 3.6727 0.4674 0
M  V30 32 H -0.473 1.9683 2.1455 0
M  V30 33 H -2.1823 0.7228 -1.9621 0
M  V30 34 H -0.9411 2.2996 -3.5172 0
M  V30 35 H 0.577 1.7582 -2.8356 0
M  V30 36 H 0.7746 1.4917 -0.124 0
M  V30 37 H -1.4505 -0.0424 -4.275 0
M  V30 38 H 0.0609 -0.6009 -3.5658 0
M  V30 39 H 1.4518 -1.3922 0.2652 0
M  V30 40 H 1.3575 0.8848 -5.097 0
M  V30 41 H 0.4088 -0.3508 -5.9164 0
M  V30 42 H 3.2065 -0.4636 1.8165 0
M  V30 43 H 2.6403 1.1653 1.4958 0
M  V30 44 H 0.1925 1.735 -7.1412 0
M  V30 45 H -1.3761 1.3646 -6.4066 0
M  V30 46 H -0.3278 2.6119 -5.7001 0
M  V30 47 H -0.5857 -1.91 0.9695 0
M  V30 48 H 3.2723 0.9485 -0.9095 0
M  V30 49 H 3.1031 -1.4787 -1.2756 0
M  V30 50 H 4.3797 -1.7875 -0.0833 0
M  V30 51 H 4.753 -0.9584 -1.6039 0
M  V30 52 H 4.8514 1.9163 0.7382 0
M  V30 53 H 5.5349 0.3108 1.0524 0
M  V30 54 H 5.7149 1.0587 -0.5443 0
M  V30 55 H -0.3023 -1.077 4.582 0
M  V30 56 H -2.7781 -2.5968 1.3844 0
M  V30 57 H -2.0381 -1.6474 6.2103 0
M  V30 58 H -4.5215 -3.192 3.0068 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 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 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 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 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 26 27
M  V30 31 1 4 31
M  V30 32 1 5 32
M  V30 33 1 6 33
M  V30 34 1 8 34
M  V30 35 1 8 35
M  V30 36 1 10 36
M  V30 37 1 11 37
M  V30 38 1 11 38
M  V30 39 1 12 39
M  V30 40 1 13 40
M  V30 41 1 13 41
M  V30 42 1 15 42
M  V30 43 1 15 43
M  V30 44 1 16 44
M  V30 45 1 16 45
M  V30 46 1 16 46
M  V30 47 1 18 47
M  V30 48 1 19 48
M  V30 49 1 21 49
M  V30 50 1 21 50
M  V30 51 1 21 51
M  V30 52 1 22 52
M  V30 53 1 22 53
M  V30 54 1 22 54
M  V30 55 1 23 55
M  V30 56 1 24 56
M  V30 57 1 25 57
M  V30 58 1 26 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754079

>  <DATABASE_ID>
DB02276

>  <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CCCC)OP(O)(O)=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

$$$$
DB01985
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 O -1.5286 3.289 -2.0641 0
M  V30 2 C -1.3694 3.0364 -0.8782 0
M  V30 3 O -1.1946 4.0344 0.0124 0
M  V30 4 C -1.2635 1.6464 -0.2502 0 CFG=1
M  V30 5 N -2.1124 0.734 -1.0131 0
M  V30 6 C 0.2009 1.1996 -0.2609 0
M  V30 7 C -3.4401 0.5632 -0.7051 0
M  V30 8 C 0.4099 -0.1277 0.4711 0
M  V30 9 O -3.9976 1.124 0.2317 0
M  V30 10 C -4.171 -0.3521 -1.6486 0
M  V30 11 C 1.8855 -0.5261 0.4907 0
M  V30 12 N 1.9976 -1.8106 1.1717 0
M  V30 13 C 3.1636 -2.3197 1.3209 0
M  V30 14 N 4.3546 -1.8347 0.9276 0
M  V30 15 N 3.287 -3.5009 1.9464 0
M  V30 16 H -1.3157 4.8503 -0.5167 0
M  V30 17 H -1.6455 1.7047 0.7759 0
M  V30 18 H -1.7646 0.3837 -1.8967 0
M  V30 19 H 0.5567 1.1064 -1.2955 0
M  V30 20 H 0.8204 1.9728 0.2115 0
M  V30 21 H 0.0389 -0.0469 1.5006 0
M  V30 22 H -0.1732 -0.9212 -0.0121 0
M  V30 23 H -4.5755 0.2352 -2.4771 0
M  V30 24 H -4.9893 -0.8447 -1.116 0
M  V30 25 H -3.5023 -1.1219 -2.0443 0
M  V30 26 H 2.4632 0.2429 1.0173 0
M  V30 27 H 2.2566 -0.6048 -0.5381 0
M  V30 28 H 4.4147 -0.9538 0.4404 0
M  V30 29 H 5.1924 -2.3895 0.9901 0
M  V30 30 H 4.1663 -3.8672 2.2673 0
M  V30 31 H 2.4338 -3.925 2.2858 0
M  V30 END ATOM
M  V30 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 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 3 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 8 21
M  V30 21 1 8 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 15 30
M  V30 30 1 15 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
67427

>  <DATABASE_ID>
DB01985

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

$$$$
DB02496
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 -2.967 -0.1602 2.004 0
M  V30 2 O -3.7444 1.0122 1.5184 0
M  V30 3 O -1.3963 -0.153 1.7104 0
M  V30 4 O -3.0371 -0.3695 3.584 0
M  V30 5 O -3.4806 -1.57 1.4658 0
M  V30 6 C -1.0041 -0.1056 0.3428 0
M  V30 7 C 0.5227 -0.0078 0.2605 0 CFG=1
M  V30 8 O 1.0825 -1.2827 0.6348 0
M  V30 9 C 0.9811 0.3137 -1.1707 0 CFG=2
M  V30 10 O 0.6692 -0.7765 -2.0356 0
M  V30 11 C 2.4865 0.5878 -1.2161 0
M  V30 12 O 3.2096 0.4624 -0.2251 0
M  V30 13 C 3.0518 1.0174 -2.5452 0
M  V30 14 H -2.8224 0.4537 4.0574 0
M  V30 15 H -4.4352 -1.6775 1.6213 0
M  V30 16 H -1.3647 -1.0135 -0.1521 0
M  V30 17 H -1.4691 0.7707 -0.1206 0
M  V30 18 H 0.8815 0.7382 0.9797 0
M  V30 19 H 2.0184 -1.1051 0.8647 0
M  V30 20 H 0.4722 1.2117 -1.5382 0
M  V30 21 H 0.8676 -1.5867 -1.5189 0
M  V30 22 H 4.1131 1.2562 -2.433 0
M  V30 23 H 2.946 0.2077 -3.2709 0
M  V30 24 H 2.5277 1.9103 -2.8954 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 4 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 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 13 22
M  V30 22 1 13 23
M  V30 23 1 13 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
>  <Molecule Name>
443201

>  <DATABASE_ID>
DB02496

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

$$$$
DB02522
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 P 0.7376 1.1476 -0.4097 0
M  V30 2 O 1.7562 2.206 -0.6649 0
M  V30 3 O -0.1604 1.5106 0.8629 0
M  V30 4 O -0.3691 1.1125 -1.5623 0
M  V30 5 C 1.3111 -0.5018 -0.2056 0
M  V30 6 C 0.2303 -1.5194 -0.0919 0
M  V30 7 O 0.2157 -2.576 -0.7141 0
M  V30 8 C -0.8393 -1.2522 0.9556 0
M  V30 9 O -0.6253 -1.2771 2.1509 0
M  V30 10 O -2.0319 -0.9886 0.4167 0
M  V30 11 H -0.3351 2.4683 0.9458 0
M  V30 12 H -0.6025 1.9943 -1.9099 0
M  V30 13 H 1.9254 -0.7678 -1.0728 0
M  V30 14 H 1.9511 -0.584 0.6788 0
M  V30 15 H -2.625 -0.8504 1.183 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 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 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
439811

>  <DATABASE_ID>
DB02522

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

$$$$
DB02245
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 2.2901 -1.4209 -0.6313 0
M  V30 2 C 1.448 -0.7163 -0.0839 0
M  V30 3 N 1.6414 -0.0985 1.1382 0
M  V30 4 C 0.1576 -0.5066 -0.7493 0
M  V30 5 C 0.6832 0.6258 1.6271 0
M  V30 6 C -0.7769 0.2537 -0.1793 0
M  V30 7 C -0.2862 -1.0497 -2.042 0
M  V30 8 N -0.514 0.8275 1.022 0
M  V30 9 N 0.8257 1.2469 2.8146 0
M  V30 10 N -1.9092 0.3338 -0.9429 0
M  V30 11 C -1.6419 -0.3932 -1.9871 0
M  V30 12 H 0.2813 -0.6827 -2.8986 0
M  V30 13 H -0.3882 -2.1359 -2.0581 0
M  V30 14 H -1.2463 1.3939 1.418 0
M  V30 15 H 0.1138 1.8197 3.2378 0
M  V30 16 H 1.7035 1.1257 3.3043 0
M  V30 17 H -2.3573 -0.5397 -2.8103 0
M  V30 END ATOM
M  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 6 8
M  V30 12 2 10 11
M  V30 13 1 7 12
M  V30 14 1 7 13
M  V30 15 1 8 14
M  V30 16 1 9 15
M  V30 17 1 9 16
M  V30 18 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4470573

>  <DATABASE_ID>
DB02245

>  <SMILES>
NC1=NC2=C(CC=N2)C(=O)N1

$$$$
DB02026
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.158 4.1953 -1.1068 0
M  V30 2 C -0.5283 3.4018 -0.4731 0
M  V30 3 N -1.8847 3.5519 -0.3074 0
M  V30 4 C 0.0892 2.1903 0.132 0
M  V30 5 C -2.6109 4.7249 -0.793 0 CFG=2
M  V30 6 C 1.2578 1.6855 -0.4372 0
M  V30 7 C -0.4397 1.5593 1.2584 0
M  V30 8 C -3.7086 5.0212 0.2266 0
M  V30 9 C -3.2457 4.483 -2.1641 0
M  V30 10 C 1.8726 0.5474 0.1012 0
M  V30 11 C 0.1865 0.42 1.7876 0
M  V30 12 O -4.2137 4.2126 0.9932 0
M  V30 13 O -4.1342 6.299 0.1971 0
M  V30 14 C -2.2178 4.3663 -3.2835 0
M  V30 15 C 1.3552 -0.1197 1.2255 0
M  V30 16 C -2.9087 4.2801 -4.6116 0
M  V30 17 N 1.9731 -1.2593 1.7355 0
M  V30 18 O -3.2222 5.2181 -5.3247 0
M  V30 19 O -3.2191 3.017 -4.9577 0
M  V30 20 C 1.2866 -2.1524 2.682 0
M  V30 21 C 3.4275 -1.3756 1.6116 0
M  V30 22 C 1.6902 -3.5935 2.699 0
M  V30 23 C 1.7298 -4.5039 1.5969 0
M  V30 24 C 2.0763 -4.3361 3.7975 0
M  V30 25 C 1.4853 -4.4709 0.224 0
M  V30 26 C 2.1216 -5.7291 2.1085 0
M  V30 27 O 2.3383 -5.6209 3.4497 0
M  V30 28 N 1.6242 -5.6095 -0.4832 0
M  V30 29 N 1.1241 -3.333 -0.4562 0
M  V30 30 N 2.2785 -6.8734 1.4366 0
M  V30 31 C 2.005 -6.7361 0.14 0
M  V30 32 N 2.1261 -7.8513 -0.6393 0
M  V30 33 H -2.4306 2.8497 0.1787 0
M  V30 34 H -1.9245 5.5792 -0.8152 0
M  V30 35 H 1.696 2.169 -1.3083 0
M  V30 36 H -1.3182 1.9484 1.765 0
M  V30 37 H -3.8638 3.5753 -2.138 0
M  V30 38 H -3.9354 5.3053 -2.3973 0
M  V30 39 H 2.7668 0.1821 -0.3976 0
M  V30 40 H -0.2553 -0.0142 2.6804 0
M  V30 41 H -4.8303 6.3459 0.8858 0
M  V30 42 H -1.554 5.2379 -3.3058 0
M  V30 43 H -1.5812 3.4834 -3.163 0
M  V30 44 H -3.6623 3.1112 -5.827 0
M  V30 45 H 1.3987 -1.7332 3.6906 0
M  V30 46 H 0.2096 -2.1646 2.4662 0
M  V30 47 H 3.9213 -0.4223 1.8337 0
M  V30 48 H 3.7035 -1.6967 0.6017 0
M  V30 49 H 3.8444 -2.106 2.3126 0
M  V30 50 H 2.2011 -4.1083 4.8478 0
M  V30 51 H 1.1593 -2.4292 7.0E-4 0
M  V30 52 H 1.0139 -3.4038 -1.4559 0
M  V30 53 H 1.9179 -7.7651 -1.6182 0
M  V30 54 H 2.4055 -8.7095 -0.1979 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 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 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 1 11 15
M  V30 33 1 26 27
M  V30 34 1 30 31
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 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 11 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 19 44
M  V30 47 1 20 45
M  V30 48 1 20 46
M  V30 49 1 21 47
M  V30 50 1 21 48
M  V30 51 1 21 49
M  V30 52 1 24 50
M  V30 53 1 29 51
M  V30 54 1 29 52
M  V30 55 1 32 53
M  V30 56 1 32 54
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
>  <Molecule Name>
158376

>  <DATABASE_ID>
DB02026

>  <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=COC2=NC(N)=NC(N)=C12)C(O)=O

$$$$
DB02454
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 P -2.8527 -1.0588 -3.5872 0
M  V30 2 O -2.0014 -0.8568 -4.7885 0
M  V30 3 O -2.3074 -0.4382 -2.2174 0
M  V30 4 O -4.3151 -0.4393 -3.7101 0
M  V30 5 O -3.1641 -2.5805 -3.2344 0
M  V30 6 C -1.0272 -0.861 -1.7851 0 CFG=2
M  V30 7 C -0.8054 -0.4642 -0.3387 0 CFG=1
M  V30 8 C 0.1108 -0.1406 -2.4802 0
M  V30 9 O -1.4313 -1.39 0.5436 0
M  V30 10 C 0.7226 -0.4646 -0.2503 0 CFG=1
M  V30 11 O 1.2213 -0.1429 -1.5721 0
M  V30 12 N 1.2349 0.5101 0.6918 0
M  V30 13 C 1.524 0.2702 2.0068 0
M  V30 14 C 1.4877 1.8353 0.4496 0
M  V30 15 N 1.4338 -0.8922 2.6719 0
M  V30 16 C 1.9278 1.4956 2.5126 0
M  V30 17 N 1.8943 2.4673 1.5311 0
M  V30 18 C 1.7933 -0.7366 3.9616 0
M  V30 19 C 2.2811 1.531 3.8724 0
M  V30 20 N 2.2046 0.3867 4.5899 0
M  V30 21 N 2.7008 2.676 4.5103 0
M  V30 22 H -4.2967 0.4618 -4.0802 0
M  V30 23 H -3.5014 -3.0638 -4.0101 0
M  V30 24 H -0.9353 -1.9489 -1.8926 0
M  V30 25 H -1.2294 0.527 -0.1341 0
M  V30 26 H 0.4066 -0.633 -3.4109 0
M  V30 27 H -0.1455 0.8982 -2.7167 0
M  V30 28 H -2.3841 -1.3884 0.3343 0
M  V30 29 H 1.1213 -1.4474 0.0263 0
M  V30 30 H 1.3589 2.2845 -0.5271 0
M  V30 31 H 1.7468 -1.6303 4.5775 0
M  V30 32 H 2.7706 3.5338 3.9825 0
M  V30 33 H 2.9433 2.6171 5.4857 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 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 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 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 10 11
M  V30 22 1 16 17
M  V30 23 1 19 20
M  V30 24 1 4 22
M  V30 25 1 5 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 14 30
M  V30 33 1 18 31
M  V30 34 1 21 32
M  V30 35 1 21 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753975

>  <DATABASE_ID>
DB02454

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

$$$$
DB02433
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 P -1.613 -1.613 -3.4704 0
M  V30 2 O -2.5935 -1.7237 -4.5827 0
M  V30 3 O -0.6379 -0.3431 -3.4987 0
M  V30 4 O -2.2516 -1.694 -2.0021 0
M  V30 5 O -0.5812 -2.8462 -3.4084 0
M  V30 6 C -1.194 0.9674 -3.5058 0
M  V30 7 C -1.1515 1.6079 -2.1024 0 CFG=1
M  V30 8 O -1.7781 0.7004 -1.1993 0
M  V30 9 C 0.2757 2.0281 -1.6523 0 CFG=1
M  V30 10 O 0.7286 3.1084 -2.5084 0
M  V30 11 C 0.3942 2.5484 -0.1916 0 CFG=2
M  V30 12 O 1.6746 3.2061 -0.0319 0
M  V30 13 C 0.2599 1.5286 0.9614 0 CFG=2
M  V30 14 O 0.1909 2.2685 2.2061 0
M  V30 15 C 1.4409 0.5287 1.0902 0
M  V30 16 N 0.9986 -0.6353 1.8944 0
M  V30 17 C 1.3727 -1.946 1.3188 0
M  V30 18 C 1.3568 -0.5173 3.318 0
M  V30 19 P 0.3533 -2.1732 -0.1499 0
M  V30 20 C 0.1295 -0.7255 4.2381 0
M  V30 21 O 0.2225 -0.9841 -1.0453 0
M  V30 22 O -1.0926 -2.6804 0.3196 0
M  V30 23 O 0.8749 -3.4536 -0.9571 0
M  V30 24 O -0.8735 0.2521 4.0301 0
M  V30 25 O 0.5377 -0.6087 5.588 0
M  V30 26 H -2.8093 -0.9028 -1.8249 0
M  V30 27 H -0.3839 -3.1268 -4.3239 0
M  V30 28 H -0.6437 1.5726 -4.2324 0
M  V30 29 H -2.2344 0.9076 -3.8456 0
M  V30 30 H -1.7749 2.5095 -2.1392 0
M  V30 31 H -1.1024 -0.0133 -1.0659 0
M  V30 32 H 0.9936 1.2202 -1.8106 0
M  V30 33 H 0.1232 3.8632 -2.3846 0
M  V30 34 H -0.3448 3.3467 -0.0479 0
M  V30 35 H 1.9404 3.4948 -0.9299 0
M  V30 36 H -0.6898 0.9962 0.8855 0
M  V30 37 H 0.9184 2.9217 2.15 0
M  V30 38 H 1.7931 0.2223 0.1034 0
M  V30 39 H 2.311 1.0115 1.5539 0
M  V30 40 H 2.4386 -1.9733 1.0699 0
M  V30 41 H 1.1532 -2.766 2.0106 0
M  V30 42 H 2.1572 -1.2164 3.5932 0
M  V30 43 H 1.7645 0.4766 3.5462 0
M  V30 44 H -0.3057 -1.7188 4.0867 0
M  V30 45 H -1.7382 -2.6056 -0.4194 0
M  V30 46 H 0.4438 -3.4887 -1.8421 0
M  V30 47 H -0.4845 0.9437 3.454 0
M  V30 48 H -0.2989 -0.6703 6.0799 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 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 4 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 10 33
M  V30 33 1 11 34
M  V30 34 1 12 35
M  V30 35 1 13 36
M  V30 36 1 14 37
M  V30 37 1 15 38
M  V30 38 1 15 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 20 44
M  V30 44 1 22 45
M  V30 45 1 23 46
M  V30 46 1 24 47
M  V30 47 1 25 48
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
>  <Molecule Name>
5289106

>  <DATABASE_ID>
DB02433

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

$$$$
DB01972
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 P -1.0548 3.167 1.7043 0
M  V30 2 O -0.366 4.4157 2.1263 0
M  V30 3 O -1.1579 2.9033 0.1276 0
M  V30 4 O -0.4399 1.8353 2.328 0
M  V30 5 O -2.5683 3.0951 2.2132 0
M  V30 6 C -1.8302 1.738 -0.3209 0
M  V30 7 C -1.3961 1.4067 -1.7606 0 CFG=1
M  V30 8 O 0.0456 1.39 -1.8601 0
M  V30 9 C -1.8143 0.0031 -2.1884 0 CFG=1
M  V30 10 C 0.5088 0.0455 -1.6106 0 CFG=2
M  V30 11 O -1.6944 -0.1833 -3.6075 0
M  V30 12 C -0.7402 -0.852 -1.53 0 CFG=2
M  V30 13 N 1.2902 0.0537 -0.3855 0
M  V30 14 O -0.5553 -2.1064 -2.1912 0
M  V30 15 C 1.6049 -0.9984 0.4124 0
M  V30 16 C 1.7947 1.1681 0.2452 0
M  V30 17 N 1.395 -2.3113 0.2392 0
M  V30 18 C 2.1735 -0.4851 1.548 0
M  V30 19 N 2.2414 0.8926 1.4578 0
M  V30 20 C 1.7904 -3.1332 1.2651 0
M  V30 21 C 2.5704 -1.3962 2.6301 0
M  V30 22 N 2.3372 -2.7537 2.3838 0
M  V30 23 N 1.5616 -4.4419 1.0334 0
M  V30 24 O 3.0601 -0.9888 3.6774 0
M  V30 25 H 0.545 1.8312 2.3362 0
M  V30 26 H -2.6319 3.4897 3.1025 0
M  V30 27 H -1.6026 0.9127 0.3581 0
M  V30 28 H -2.9109 1.9115 -0.2883 0
M  V30 29 H -1.749 2.1816 -2.4486 0
M  V30 30 H -2.8307 -0.2751 -1.8967 0
M  V30 31 H 1.1905 -0.2463 -2.4169 0
M  V30 32 H -2.2361 0.5 -4.0454 0
M  V30 33 H -1.0245 -1.0674 -0.4944 0
M  V30 34 H -0.8182 -1.9388 -3.1242 0
M  V30 35 H 1.7575 2.1563 -0.2005 0
M  V30 36 H 0.9515 -2.7169 -0.5807 0
M  V30 37 H 1.1583 -4.804 0.1846 0
M  V30 38 H 1.8357 -5.0985 1.7541 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 1 20 23
M  V30 23 2 21 24
M  V30 24 1 10 12
M  V30 25 1 18 19
M  V30 26 1 21 22
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 23 37
M  V30 40 1 23 38
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
>  <Molecule Name>
6804

>  <DATABASE_ID>
DB01972

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

$$$$
DB02141
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2796 -1.5197 3.1214 0
M  V30 2 C -2.2312 -2.9736 3.1045 0
M  V30 3 C 0.4161 -2.1857 3.0912 0
M  V30 4 N -1.7012 -4.1262 3.2912 0
M  V30 5 N -3.544 -2.775 2.8926 0
M  V30 6 C 0.8364 -2.7785 1.7414 0
M  V30 7 C 0.9707 -1.7619 0.6304 0
M  V30 8 C 2.0629 -0.8861 0.5941 0
M  V30 9 C 8.0E-4 -1.6767 -0.3756 0
M  V30 10 C 2.1831 0.0566 -0.4292 0
M  V30 11 C 0.1202 -0.7341 -1.3991 0
M  V30 12 C 1.2147 0.1381 -1.4371 0
M  V30 13 C 1.331 1.1746 -2.5289 0
M  V30 14 C 0.6601 2.4852 -2.12 0
M  V30 15 S 0.8084 3.7101 -3.4589 0
M  V30 16 C -0.0468 5.0112 -2.7011 0
M  V30 17 N 0.5593 5.7575 -1.8525 0
M  V30 18 N -1.3283 5.1857 -3.053 0
M  V30 19 H 0.5228 -2.9375 3.8805 0
M  V30 20 H 1.0862 -1.3617 3.3613 0
M  V30 21 H -2.4339 -4.836 3.2504 0
M  V30 22 H -4.2141 -3.5268 2.8778 0
M  V30 23 H -3.8759 -1.827 2.7717 0
M  V30 24 H 0.1574 -3.582 1.4327 0
M  V30 25 H 1.8137 -3.2643 1.8654 0
M  V30 26 H 2.8293 -0.9322 1.3646 0
M  V30 27 H -0.859 -2.3429 -0.3642 0
M  V30 28 H 3.0396 0.7271 -0.4327 0
M  V30 29 H -0.6494 -0.6864 -2.1661 0
M  V30 30 H 2.3932 1.3361 -2.7551 0
M  V30 31 H 0.8794 0.7773 -3.4474 0
M  V30 32 H -0.402 2.3219 -1.9048 0
M  V30 33 H 1.1264 2.8881 -1.214 0
M  V30 34 H 1.5267 5.4233 -1.79 0
M  V30 35 H -1.835 5.9596 -2.6474 0
M  V30 36 H -1.756 4.6237 -3.7722 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 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 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 12
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 6 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 13 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 17 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1337

>  <DATABASE_ID>
DB02141

>  <SMILES>
NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1

$$$$
DB02229
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 S 2.27 -0.7292 2.5135 0
M  V30 2 O 3.1782 -0.6502 3.6377 0
M  V30 3 O 1.1228 -1.6083 2.5702 0
M  V30 4 O 1.7899 0.7793 2.1716 0
M  V30 5 N 3.1831 -1.1869 1.2202 0
M  V30 6 C 0.6976 1.3109 2.9068 0
M  V30 7 C 2.6695 -1.2733 -0.0831 0
M  V30 8 C 0.3977 2.7289 2.4094 0 CFG=1
M  V30 9 O 1.6699 -0.6773 -0.4536 0
M  V30 10 C 3.5087 -2.1963 -1.0012 0 CFG=1
M  V30 11 O 0.0578 2.7023 1.0055 0
M  V30 12 C -0.7919 3.3572 3.1294 0 CFG=1
M  V30 13 N 4.1079 -3.2784 -0.166 0
M  V30 14 C 2.6562 -2.8009 -2.1254 0
M  V30 15 C -1.3423 2.9928 0.86 0 CFG=2
M  V30 16 O -0.71 4.7965 3.0977 0
M  V30 17 C -1.9701 2.9423 2.2618 0 CFG=2
M  V30 18 C 2.4116 -1.7956 -3.2548 0
M  V30 19 N -1.955 2.0837 -0.0609 0
M  V30 20 O -3.0691 3.8418 2.4355 0
M  V30 21 S 1.3088 -2.4973 -4.5235 0
M  V30 22 C -2.6502 2.4072 -1.1869 0
M  V30 23 C -1.5876 0.6911 -0.1434 0 CFG=1
M  V30 24 C -0.2878 -2.0946 -3.7632 0
M  V30 25 N -2.9696 1.4338 -1.9925 0
M  V30 26 N -1.7388 -0.1518 1.0499 0
M  V30 27 C -2.4985 0.3183 -1.3109 0
M  V30 28 C -2.1379 -1.3451 0.7648 0
M  V30 29 C -2.9186 -0.9524 -1.461 0
M  V30 30 N -2.5839 -1.8124 -0.444 0
M  V30 31 N -3.7187 -1.33 -2.4965 0
M  V30 32 H 3.9241 -1.8528 1.4399 0
M  V30 33 H -0.1702 0.6616 2.7869 0
M  V30 34 H 0.9633 1.3394 3.9697 0
M  V30 35 H 1.2999 3.3444 2.4974 0
M  V30 36 H 4.3288 -1.5947 -1.4093 0
M  V30 37 H -0.9006 3.0608 4.1766 0
M  V30 38 H 3.3686 -3.9387 0.0928 0
M  V30 39 H 4.743 -3.8234 -0.7546 0
M  V30 40 H 1.705 -3.1592 -1.7115 0
M  V30 41 H 3.172 -3.6739 -2.5477 0
M  V30 42 H -1.4128 4.0143 0.465 0
M  V30 43 H 0.0827 5.0578 3.6011 0
M  V30 44 H -2.3067 1.9353 2.5241 0
M  V30 45 H 1.9944 -0.8497 -2.9006 0
M  V30 46 H 3.3642 -1.5616 -3.7425 0
M  V30 47 H -2.6598 4.7195 2.5828 0
M  V30 48 H -2.8775 3.4712 -1.3593 0
M  V30 49 H -0.5491 0.6242 -0.4893 0
M  V30 50 H -1.0927 -2.4432 -4.4156 0
M  V30 51 H -0.3861 -1.0131 -3.6388 0
M  V30 52 H -0.388 -2.5901 -2.7947 0
M  V30 53 H -2.2012 -2.106 1.5604 0
M  V30 54 H -2.9055 -2.7637 -0.5393 0
M  V30 55 H -4.0121 -0.5729 -3.112 0
M  V30 56 H -4.2634 -2.1761 -2.4547 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 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 15 17
M  V30 32 1 25 27
M  V30 33 1 29 30
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 10 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 20 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 24 52
M  V30 55 1 28 53
M  V30 56 1 30 54
M  V30 57 1 31 55
M  V30 58 1 31 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 12 15 17 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
131704197

>  <DATABASE_ID>
DB02229

>  <SMILES>
CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)NC=NC12

$$$$
DB02254
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 0.2493 -2.1625 -2.1625 0
M  V30 2 C -1.3943 -1.9051 -1.749 0
M  V30 3 C 0.688 -0.7113 -1.3577 0
M  V30 4 C -1.5854 -0.5827 -1.387 0
M  V30 5 C -2.3446 -3.0495 -1.5594 0
M  V30 6 N -0.3757 -0.0056 -1.0077 0 CHG=1
M  V30 7 C -2.8582 0.1371 -1.1318 0
M  V30 8 C -2.402 -3.4227 -0.0628 0
M  V30 9 C -0.3443 1.0939 -0.0248 0
M  V30 10 O -2.8201 -2.2867 0.6752 0
M  V30 11 C 1.0269 1.5199 0.3991 0
M  V30 12 P -1.8182 -1.7147 1.8403 0
M  V30 13 C 1.7955 2.4317 -0.2922 0
M  V30 14 C 1.6196 0.9531 1.5129 0
M  V30 15 O -2.3962 -0.3397 2.129 0
M  V30 16 O -1.9051 -2.7445 2.9385 0 CHG=-1
M  V30 17 O -0.4551 -1.5964 1.169 0 CHG=-1
M  V30 18 N 3.0515 2.7348 0.0603 0
M  V30 19 N 1.3583 3.0557 -1.4456 0
M  V30 20 N 2.8698 1.2564 1.9171 0
M  V30 21 C 3.5567 2.1519 1.1779 0
M  V30 22 C 4.9954 2.4893 1.5818 0
M  V30 23 F 5.9245 1.7035 0.955 0
M  V30 24 F 5.3545 3.7766 1.2752 0
M  V30 25 F 5.2512 2.3635 2.9189 0
M  V30 26 H 1.7164 -0.4697 -1.1372 0
M  V30 27 H -3.341 -2.7509 -1.9051 0
M  V30 28 H -2.0419 -3.922 -2.1485 0
M  V30 29 H -3.7231 -0.4616 -1.4332 0
M  V30 30 H -2.9966 0.415 -0.0888 0
M  V30 31 H -2.8836 1.0556 -1.7282 0
M  V30 32 H -1.4345 -3.7979 0.2884 0
M  V30 33 H -3.1407 -4.2159 0.0889 0
M  V30 34 H -0.9198 0.8432 0.8605 0
M  V30 35 H -0.8651 1.9492 -0.4736 0
M  V30 36 H 1.0967 0.2053 2.1165 0
M  V30 37 H 0.4356 3.4676 -1.4454 0
M  V30 38 H 2.084 3.6446 -1.8435 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 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 1 4 6
M  V30 26 1 20 21
M  V30 27 1 3 26
M  V30 28 1 5 27
M  V30 29 1 5 28
M  V30 30 1 7 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 8 33
M  V30 35 1 9 34
M  V30 36 1 9 35
M  V30 37 1 14 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4631605

>  <DATABASE_ID>
DB02254

>  <SMILES>
CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F

$$$$
DB01756
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.4157 -0.1609 -0.5632 0
M  V30 2 O -2.5134 1.0326 0.3224 0
M  V30 3 O -1.1423 -0.2676 -1.5256 0
M  V30 4 O -2.3955 -1.5612 0.2005 0
M  V30 5 O -3.6489 -0.3613 -1.5553 0
M  V30 6 C -0.168 0.7632 -1.4879 0
M  V30 7 C 1.0343 0.4298 -0.5847 0 CFG=2
M  V30 8 O 1.7006 -0.7298 -1.1232 0
M  V30 9 C 0.6479 0.1367 0.8747 0 CFG=1
M  V30 10 O 0.0414 -1.1636 0.9656 0
M  V30 11 C 1.8988 0.2242 1.7433 0
M  V30 12 O 2.5236 -0.7112 2.2165 0
M  V30 13 O 2.3118 1.492 1.9454 0
M  V30 14 H -1.5807 -1.6026 0.7543 0
M  V30 15 H -4.4854 -0.3948 -1.0601 0
M  V30 16 H -0.6221 1.7143 -1.1908 0
M  V30 17 H 0.1868 0.8846 -2.5173 0
M  V30 18 H 1.7355 1.2707 -0.6466 0
M  V30 19 H 2.6449 -0.6786 -0.8876 0
M  V30 20 H -0.0672 0.8668 1.2653 0
M  V30 21 H 0.6634 -1.7512 0.4789 0
M  V30 22 H 3.0797 1.4047 2.5514 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 4 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 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 13 22
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
>  <Molecule Name>
446947

>  <DATABASE_ID>
DB01756

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

$$$$
DB02134
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5833 -2.9307 0.3165 0
M  V30 2 C -1.0565 -1.8232 0.2465 0
M  V30 3 N -1.4325 -0.801 1.0982 0
M  V30 4 N -0.0756 -1.5415 -0.6714 0
M  V30 5 C -0.9199 0.481 1.1205 0
M  V30 6 C 0.4852 -0.303 -0.7198 0
M  V30 7 O -1.3009 1.3403 1.9056 0
M  V30 8 C 0.0862 0.6769 0.1377 0
M  V30 9 N 1.4553 0.1145 -1.5661 0
M  V30 10 N 0.8433 1.7626 -0.1867 0
M  V30 11 C 1.6571 1.3737 -1.2236 0
M  V30 12 H -2.1533 -1.0175 1.7685 0
M  V30 13 H 0.2371 -2.2508 -1.3177 0
M  V30 14 H 0.8099 2.6742 0.2519 0
M  V30 15 H 2.369 2.0485 -1.6817 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 8 10
M  V30 10 2 9 11
M  V30 11 2 6 8
M  V30 12 1 10 11
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 10 14
M  V30 16 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1188

>  <DATABASE_ID>
DB02134

>  <SMILES>
O=C1NC2=C(NC=N2)C(=O)N1

$$$$
DB02377
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 O -1.8006 2.114 -0.626 0
M  V30 2 C -0.86 1.3739 -0.3677 0
M  V30 3 N 0.4632 1.7812 -0.3503 0
M  V30 4 C -1.0336 -0.0056 -0.0532 0
M  V30 5 C 1.396 0.9194 -0.0636 0
M  V30 6 N -2.1568 -0.7736 0.0329 0
M  V30 7 C -0.0089 -0.8505 0.2374 0
M  V30 8 N 1.2452 -0.4056 0.2398 0
M  V30 9 N 2.6839 1.3301 -0.0501 0
M  V30 10 C -1.7411 -2.039 0.3712 0
M  V30 11 N -0.429 -2.1105 0.502 0
M  V30 12 H -3.1076 -0.4638 -0.1233 0
M  V30 13 H 2.0253 -1.0058 0.4507 0
M  V30 14 H 3.4638 0.7291 0.161 0
M  V30 15 H 2.8678 2.3021 -0.2662 0
M  V30 16 H -2.4372 -2.8569 0.5064 0
M  V30 END ATOM
M  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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
764

>  <DATABASE_ID>
DB02377

>  <SMILES>
NC1=NC(=O)C2=C(N1)N=CN2

$$$$
DB01993
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 -2.8787 -0.5592 -3.7595 0
M  V30 2 O -1.9393 -1.5346 -4.3739 0
M  V30 3 O -2.2518 0.532 -2.7754 0
M  V30 4 O -3.6848 0.3278 -4.8107 0
M  V30 5 O -4.0623 -1.2165 -2.9173 0
M  V30 6 C -1.4944 0.0229 -1.6929 0
M  V30 7 C -0.9321 1.1242 -0.8259 0
M  V30 8 C 0.1093 0.896 0.1045 0
M  V30 9 C -1.4634 2.4134 -0.8994 0
M  V30 10 C 0.5799 2.0006 0.8403 0
M  V30 11 C 0.756 -0.474 0.2229 0
M  V30 12 N -1.0273 3.4721 -0.1822 0
M  V30 13 O 1.6097 1.8759 1.7357 0
M  V30 14 C -0.002 3.2579 0.673 0
M  V30 15 N 1.2355 -0.7569 1.5809 0
M  V30 16 C 0.4856 4.4424 1.4536 0
M  V30 17 C 2.0885 -1.97 1.656 0 CFG=1
M  V30 18 C 2.5341 -2.1631 3.1102 0
M  V30 19 C 1.3859 -3.2492 1.2059 0
M  V30 20 O 1.9172 -1.8314 4.1112 0
M  V30 21 O 3.718 -2.7995 3.2158 0
M  V30 22 H -3.0884 0.7421 -5.4605 0
M  V30 23 H -4.5587 -1.8597 -3.4543 0
M  V30 24 H -0.6728 -0.5662 -2.1133 0
M  V30 25 H -2.1314 -0.6228 -1.0789 0
M  V30 26 H -2.287 2.6491 -1.5701 0
M  V30 27 H 1.5875 -0.506 -0.4912 0
M  V30 28 H 0.0325 -1.248 -0.0483 0
M  V30 29 H 1.7387 0.9133 1.8843 0
M  V30 30 H 0.4288 -0.8933 2.2012 0
M  V30 31 H -0.0815 5.3414 1.1906 0
M  V30 32 H 0.3624 4.2677 2.527 0
M  V30 33 H 1.5408 4.6338 1.2356 0
M  V30 34 H 2.99 -1.7946 1.0567 0
M  V30 35 H 2.0119 -4.1275 1.3998 0
M  V30 36 H 0.4441 -3.3977 1.7467 0
M  V30 37 H 1.1686 -3.2342 0.1334 0
M  V30 38 H 3.877 -2.8438 4.1827 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
>  <Molecule Name>
446862

>  <DATABASE_ID>
DB01993

>  <SMILES>
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O

$$$$
DB02490
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 -1.8109 0.0 -2.2641 0
M  V30 2 C -1.9879 -0.5577 -1.1938 0
M  V30 3 O -2.9986 -1.4461 -1.0615 0
M  V30 4 C -1.2226 -0.3797 0.1127 0
M  V30 5 N 0.0634 0.3311 -0.0757 0
M  V30 6 C 0.5108 0.9269 1.1528 0
M  V30 7 C 1.0199 -0.4919 -0.8174 0
M  V30 8 N 1.3861 1.9998 0.8298 0
M  V30 9 N 1.2532 0.0387 1.9726 0
M  V30 10 H -3.4183 -1.448 -1.9481 0
M  V30 11 H -1.0572 -1.3623 0.57 0
M  V30 12 H -1.8931 0.1992 0.7598 0
M  V30 13 H -0.3229 1.3479 1.725 0
M  V30 14 H 1.2552 -1.4282 -0.2988 0
M  V30 15 H 0.6329 -0.7544 -1.8074 0
M  V30 16 H 1.958 0.0399 -1.0054 0
M  V30 17 H 2.1818 1.6401 0.3231 0
M  V30 18 H 0.8847 2.5798 0.1615 0
M  V30 19 H 0.7556 -0.8378 2.0565 0
M  V30 20 H 2.1471 -0.1479 1.5409 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 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 9 19
M  V30 19 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4635864

>  <DATABASE_ID>
DB02490

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

$$$$
DB02482
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.5973 0.1596 -1.5174 0
M  V30 2 O -2.3339 1.4505 -1.5548 0
M  V30 3 O -1.0031 -0.3073 -0.1099 0
M  V30 4 O -2.4657 -1.098 -1.9721 0
M  V30 5 O -0.3564 0.0712 -2.516 0
M  V30 6 C -0.1326 0.5981 0.5739 0 CFG=2
M  V30 7 C 1.1324 -0.1573 1.0326 0 CFG=1
M  V30 8 C -0.9078 1.1812 1.7518 0
M  V30 9 N 0.7944 -1.3935 1.7914 0
M  V30 10 C 2.0071 -0.511 -0.1737 0
M  V30 11 O 2.3966 -1.6278 -0.483 0
M  V30 12 O 2.4019 0.5665 -0.8808 0
M  V30 13 H -3.3155 -1.1283 -1.4966 0
M  V30 14 H -0.6273 0.3166 -3.4186 0
M  V30 15 H 0.1453 1.4207 -0.0959 0
M  V30 16 H 1.7425 0.4764 1.6868 0
M  V30 17 H -1.2869 0.3947 2.413 0
M  V30 18 H -0.2859 1.8658 2.3363 0
M  V30 19 H -1.7845 1.7314 1.3929 0
M  V30 20 H 1.6207 -1.9976 1.7887 0
M  V30 21 H 0.1077 -1.9044 1.2283 0
M  V30 22 H 2.9149 0.1802 -1.6221 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 1 7 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 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 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 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10976469

>  <DATABASE_ID>
DB02482

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

$$$$
DB02515
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 -1.2798 -1.2798 1.2798 0
M  V30 2 O -1.7088 -0.9406 2.6636 0
M  V30 3 O -1.1868 -0.0544 0.2512 0
M  V30 4 O 0.1095 -2.0526 1.164 0
M  V30 5 O -2.2653 -2.2867 0.525 0
M  V30 6 C -0.394 -0.181 -0.9189 0
M  V30 7 C 0.966 0.4953 -0.6865 0 CFG=2
M  V30 8 O 1.6576 -0.1668 0.3922 0
M  V30 9 C 0.8274 1.9877 -0.3538 0
M  V30 10 O 0.1982 2.7042 -1.4058 0
M  V30 11 H 0.8616 -1.4204 1.2362 0
M  V30 12 H -2.5698 -2.9761 1.1416 0
M  V30 13 H -0.9304 0.2945 -1.7458 0
M  V30 14 H -0.263 -1.2373 -1.1769 0
M  V30 15 H 1.5648 0.3735 -1.5965 0
M  V30 16 H 2.5558 0.219 0.4129 0
M  V30 17 H 0.2776 2.1476 0.5809 0
M  V30 18 H 1.822 2.4208 -0.2005 0
M  V30 19 H -0.7618 2.6761 -1.2377 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 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 18 1 10 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
>  <Molecule Name>
439162

>  <DATABASE_ID>
DB02515

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

$$$$
DB02483
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 P -4.1099 -1.9712 -0.1641 0 CFG=1
M  V30 2 O -4.9512 -1.8701 -1.4024 0
M  V30 3 O -2.6054 -2.4048 -0.4576 0
M  V30 4 O -4.025 -0.5964 0.6717 0
M  V30 5 O -4.6513 -3.036 0.9029 0
M  V30 6 P -1.5904 -2.8247 0.7026 0 CFG=2
M  V30 7 C -4.1574 0.6046 -0.0756 0
M  V30 8 O -2.4044 -3.3237 1.8665 0
M  V30 9 O -0.9703 -1.3783 1.0683 0
M  V30 10 O -0.4899 -3.685 0.1217 0 CHG=-1
M  V30 11 C -4.2706 1.8124 0.8642 0 CFG=1
M  V30 12 C -0.0082 -0.8402 0.1836 0
M  V30 13 O -2.957 2.1172 1.4069 0
M  V30 14 C -4.719 3.0669 0.1158 0 CFG=1
M  V30 15 C 1.2908 -0.5749 0.9487 0 CFG=1
M  V30 16 C -2.5236 3.3937 0.8859 0 CFG=2
M  V30 17 O -5.3508 3.988 1.0161 0
M  V30 18 C -3.3999 3.6582 -0.3423 0 CFG=2
M  V30 19 O 1.8096 -1.7999 1.5278 0
M  V30 20 C 2.3707 -0.0439 0.0124 0 CFG=1
M  V30 21 N -1.0948 3.3189 0.6323 0
M  V30 22 O -3.5598 5.0385 -0.6703 0
M  V30 23 C 3.0422 -2.1217 0.8828 0 CFG=2
M  V30 24 O 3.3202 0.7598 0.7265 0
M  V30 25 C 3.0853 -1.3116 -0.4136 0 CFG=2
M  V30 26 C -0.3574 3.9946 -0.3057 0
M  V30 27 C -0.207 2.556 1.3632 0
M  V30 28 N 3.1657 -3.5792 0.6045 0 CHG=1
M  V30 29 O 4.4153 -1.0444 -0.866 0
M  V30 30 N -0.8139 4.9138 -1.2114 0
M  V30 31 C 0.9216 3.5035 -0.1253 0
M  V30 32 N 1.0244 2.6094 0.8875 0
M  V30 33 C 2.172 -4.4346 0.9511 0
M  V30 34 C 4.2965 -4.0465 0.0223 0
M  V30 35 C 0.0985 5.382 -2.0364 0
M  V30 36 C 1.9376 4.0637 -1.1193 0
M  V30 37 C 2.2596 -5.7879 0.6458 0
M  V30 38 C 4.4452 -5.3984 -0.2672 0
M  V30 39 N 1.4465 4.9807 -2.0159 0
M  V30 40 N 3.2139 3.8193 -1.2902 0
M  V30 41 C 1.1661 -6.7204 0.9845 0
M  V30 42 C 3.4163 -6.2775 0.0435 0
M  V30 43 C 2.4967 5.3605 -2.8083 0
M  V30 44 C 3.5736 4.6326 -2.341 0
M  V30 45 O 1.4177 -7.888 1.2522 0
M  V30 46 N -0.1 -6.2259 0.955 0
M  V30 47 H -3.928 -3.2296 1.5708 0
M  V30 48 H -3.2846 0.692 -0.7312 0
M  V30 49 H -5.0645 0.5377 -0.6848 0
M  V30 50 H -4.9236 1.5809 1.7127 0
M  V30 51 H 0.1663 -1.5082 -0.6655 0
M  V30 52 H -0.4118 0.0922 -0.2225 0
M  V30 53 H -5.4223 2.8798 -0.7004 0
M  V30 54 H 1.1029 0.0885 1.7968 0
M  V30 55 H -2.6582 4.1585 1.6607 0
M  V30 56 H -5.3092 4.8583 0.5684 0
M  V30 57 H -3.0379 3.1193 -1.2263 0
M  V30 58 H 2.0059 0.5436 -0.8349 0
M  V30 59 H -2.6678 5.3484 -0.9386 0
M  V30 60 H 3.8699 -1.8761 1.5603 0
M  V30 61 H 2.8541 1.6092 0.9179 0
M  V30 62 H 2.5367 -1.8215 -1.2135 0
M  V30 63 H -0.533 1.9628 2.2119 0
M  V30 64 H 4.632 -0.1459 -0.5237 0
M  V30 65 H 1.3229 -4.0268 1.4892 0
M  V30 66 H 5.0815 -3.3315 -0.2078 0
M  V30 67 H -0.194 6.1278 -2.7939 0
M  V30 68 H 5.3548 -5.7638 -0.7371 0
M  V30 69 H 3.5082 -7.3394 -0.1812 0
M  V30 70 H 2.3985 6.0844 -3.6048 0
M  V30 71 H 4.5929 4.6512 -2.7082 0
M  V30 72 H -0.3491 -5.2772 0.6311 0
M  V30 73 H -0.8812 -6.8227 1.1913 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 1 26 30
M  V30 30 2 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 2 30 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 37 41
M  V30 41 2 37 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 2 41 45
M  V30 45 1 41 46
M  V30 46 1 16 18
M  V30 47 1 23 25
M  V30 48 1 31 32
M  V30 49 1 36 39
M  V30 50 1 38 42
M  V30 51 2 43 44
M  V30 52 1 5 47
M  V30 53 1 7 48
M  V30 54 1 7 49
M  V30 55 1 11 50
M  V30 56 1 12 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 17 56
M  V30 62 1 18 57
M  V30 63 1 20 58
M  V30 64 1 22 59
M  V30 65 1 23 60
M  V30 66 1 24 61
M  V30 67 1 25 62
M  V30 68 1 27 63
M  V30 69 1 29 64
M  V30 70 1 33 65
M  V30 71 1 34 66
M  V30 72 1 35 67
M  V30 73 1 38 68
M  V30 74 1 42 69
M  V30 75 1 43 70
M  V30 76 1 44 71
M  V30 77 1 46 72
M  V30 78 1 46 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 14 15 16 18 20 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
170119

>  <DATABASE_ID>
DB02483

>  <SMILES>
[H]N([H])C(=O)C1=C[N+](=CC=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=C2N=CN2C=CN=C32)[C@@H](O)[C@H]1O

$$$$
DB01778
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 1.1748 0.5481 2.8215 0
M  V30 2 C 0.8071 0.4248 1.6493 0
M  V30 3 N 1.3445 1.2425 0.6304 0
M  V30 4 N -0.1501 -0.52 1.271 0
M  V30 5 C 1.0012 1.1877 -0.7228 0
M  V30 6 C 2.3358 2.2159 1.0442 0
M  V30 7 C -0.519 -0.61 -0.0496 0
M  V30 8 C -0.7522 -1.3994 2.2561 0
M  V30 9 O 1.4735 1.9023 -1.6007 0
M  V30 10 C 0.0258 0.1987 -0.9955 0
M  V30 11 N -1.4307 -1.4689 -0.5848 0
M  V30 12 N -0.5678 -0.1687 -2.1664 0
M  V30 13 C -1.4425 -1.1825 -1.8666 0
M  V30 14 N -2.1797 -1.7564 -2.8169 0
M  V30 15 H 2.7105 2.8149 0.2106 0
M  V30 16 H 1.8898 2.8823 1.7902 0
M  V30 17 H 3.1753 1.6912 1.5123 0
M  V30 18 H -0.5391 -2.4383 1.9851 0
M  V30 19 H -0.363 -1.2136 3.2606 0
M  V30 20 H -1.8349 -1.2377 2.2651 0
M  V30 21 H -0.3969 0.2285 -3.0785 0
M  V30 22 H -2.1661 -1.5127 -3.7986 0
M  V30 23 H -2.8154 -2.5035 -2.5548 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 7 10
M  V30 15 1 12 13
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 8 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 12 21
M  V30 23 1 14 22
M  V30 24 1 14 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
95034

>  <DATABASE_ID>
DB01778

>  <SMILES>
CN1C2=C(NC(=N)N2)C(=O)N(C)C1=O

$$$$
DB02382
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 -0.4878 -0.8132 -2.1154 0 CFG=1
M  V30 2 O -1.8499 -0.5233 -1.5519 0
M  V30 3 O -0.0127 -2.2025 -1.4473 0
M  V30 4 O -0.7255 -1.299 -3.6194 0
M  V30 5 O 0.5903 0.2227 -2.0502 0 CHG=-1
M  V30 6 C 1.3517 -2.3787 -1.1263 0
M  V30 7 C 1.5951 -2.122 0.3689 0 CFG=1
M  V30 8 O 1.6013 -0.7071 0.6576 0
M  V30 9 C 0.5305 -2.7259 1.283 0 CFG=1
M  V30 10 C 0.3979 -0.3641 1.369 0 CFG=2
M  V30 11 O 1.0692 -2.963 2.6008 0
M  V30 12 C -0.491 -1.6086 1.422 0 CFG=2
M  V30 13 N -0.247 0.8585 0.8115 0 CHG=1
M  V30 14 O -1.2103 -1.706 2.6625 0
M  V30 15 C 0.5362 1.7974 0.2194 0
M  V30 16 C -1.5815 1.0676 0.9192 0
M  V30 17 C -0.0091 2.9682 -0.2972 0
M  V30 18 C -2.1689 2.2279 0.4195 0
M  V30 19 C 0.9159 3.934 -0.9124 0
M  V30 20 C -1.3789 3.189 -0.1968 0
M  V30 21 O 2.1259 3.9262 -0.785 0
M  V30 22 O 0.281 4.8849 -1.6178 0
M  V30 23 H -1.6911 -1.3669 -3.7197 0
M  V30 24 H 1.5951 -3.4222 -1.3524 0
M  V30 25 H 1.9942 -1.7497 -1.7502 0
M  V30 26 H 2.5949 -2.4897 0.6251 0
M  V30 27 H 0.1018 -3.6682 0.9303 0
M  V30 28 H 0.6951 -0.062 2.3826 0
M  V30 29 H 1.7082 -3.6974 2.5223 0
M  V30 30 H -1.2196 -1.6463 0.6132 0
M  V30 31 H -0.6558 -2.2756 3.2399 0
M  V30 32 H 1.5968 1.5794 0.1282 0
M  V30 33 H -2.1921 0.2997 1.3829 0
M  V30 34 H -3.2461 2.3578 0.4816 0
M  V30 35 H -1.8347 4.0857 -0.6094 0
M  V30 36 H 1.0038 5.4102 -2.022 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 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 10 12
M  V30 23 1 18 20
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 18 34
M  V30 36 1 20 35
M  V30 37 1 22 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288991

>  <DATABASE_ID>
DB02382

>  <SMILES>
[H][C@]1(COP(O)([O-])=O)O[C@@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@]([H])(O)[C@]1([H])O

$$$$
DB01937
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 P -2.7583 -1.0539 -0.3242 0
M  V30 2 O -3.3452 -0.5425 0.9387 0
M  V30 3 O -1.2392 -0.6779 -0.6435 0
M  V30 4 O -2.7668 -2.6398 -0.4699 0
M  V30 5 O -3.5302 -0.594 -1.6452 0
M  V30 6 C -0.811 0.6415 -0.323 0 CFG=1
M  V30 7 C 0.6295 0.8829 -0.7617 0 CFG=1
M  V30 8 C -1.5281 1.7407 -1.0906 0 CFG=2
M  V30 9 O 0.7978 2.2996 -0.9533 0
M  V30 10 N 1.592 0.3846 0.2042 0
M  V30 11 O -1.7249 1.3349 -2.454 0
M  V30 12 C -0.5208 2.895 -1.0583 0 CFG=2
M  V30 13 C 1.8709 -0.92 0.4664 0
M  V30 14 C 2.3775 1.1174 1.0597 0
M  V30 15 C -0.7147 3.8511 0.1231 0
M  V30 16 N 1.3622 -2.0379 -0.071 0
M  V30 17 C 2.8052 -0.9414 1.4667 0
M  V30 18 N 3.1215 0.3483 1.8354 0
M  V30 19 O -0.7951 3.1328 1.35 0
M  V30 20 C 1.8309 -3.2248 0.4307 0
M  V30 21 C 3.2823 -2.2325 1.98 0
M  V30 22 N 2.7097 -3.3625 1.3799 0
M  V30 23 N 1.2808 -4.3138 -0.1471 0
M  V30 24 O 4.1172 -2.3184 2.8737 0
M  V30 25 H -2.5116 -3.075 0.3664 0
M  V30 26 H -4.478 -0.8236 -1.5835 0
M  V30 27 H -0.915 0.7826 0.758 0
M  V30 28 H 0.8576 0.3859 -1.713 0
M  V30 29 H -2.5077 2.0051 -0.6816 0
M  V30 30 H -2.3992 0.6211 -2.4503 0
M  V30 31 H -0.537 3.47 -1.9907 0
M  V30 32 H 2.3653 2.2002 1.0779 0
M  V30 33 H 0.1329 4.5404 0.1933 0
M  V30 34 H -1.6388 4.4249 0.0039 0
M  V30 35 H 0.6236 -2.0456 -0.7641 0
M  V30 36 H -0.7653 3.789 2.0705 0
M  V30 37 H 0.7988 -4.2853 -1.0316 0
M  V30 38 H 1.6108 -5.2151 0.1786 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 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 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 9 12
M  V30 25 1 17 18
M  V30 26 1 21 22
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 8 29
M  V30 32 1 11 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 19 36
M  V30 39 1 23 37
M  V30 40 1 23 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444571

>  <DATABASE_ID>
DB01937

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

$$$$
DB02263
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 1.9444 -0.0809 -0.4048 0
M  V30 2 O 2.4005 1.0759 -1.2166 0
M  V30 3 O 0.5479 -0.7544 -0.7884 0
M  V30 4 O 2.9506 -1.3163 -0.3934 0
M  V30 5 O 1.7917 0.2198 1.1581 0
M  V30 6 C -0.6171 0.0669 -0.7789 0
M  V30 7 C -1.4392 -0.2229 0.4773 0 CFG=1
M  V30 8 O -0.8428 0.3514 1.6403 0
M  V30 9 C -2.8393 0.3488 0.3599 0
M  V30 10 O -3.3449 0.7514 -0.6846 0
M  V30 11 H 3.2107 -1.5691 -1.298 0
M  V30 12 H 2.6046 0.6433 1.4965 0
M  V30 13 H -0.3351 1.1248 -0.83 0
M  V30 14 H -1.1799 -0.1775 -1.6853 0
M  V30 15 H -1.524 -1.3005 0.6508 0
M  V30 16 H 0.1188 0.1552 1.6107 0
M  V30 17 H -3.4287 0.3314 1.2933 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 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 9 17
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
>  <Molecule Name>
439168

>  <DATABASE_ID>
DB02263

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

$$$$
DB01779
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 -0.7186 1.4377 1.1181 0
M  V30 2 O -1.22 0.6207 2.2544 0
M  V30 3 O -0.5008 0.6934 -0.2795 0
M  V30 4 O -1.6621 2.6627 0.7307 0
M  V30 5 O 0.6679 2.1739 1.3919 0
M  V30 6 C 0.0108 -0.6405 -0.2546 0
M  V30 7 C 1.4516 -0.6927 0.264 0
M  V30 8 C -0.0789 -1.1876 -1.683 0
M  V30 9 O 1.9513 -2.0243 0.288 0
M  V30 10 O -1.4316 -1.1155 -2.1416 0
M  V30 11 H -2.5972 2.3928 0.6836 0
M  V30 12 H 0.6329 2.6989 2.2115 0
M  V30 13 H -0.6447 -1.2476 0.3813 0
M  V30 14 H 2.1091 -0.0866 -0.3685 0
M  V30 15 H 1.5273 -0.2865 1.277 0
M  V30 16 H 0.2396 -2.2325 -1.7365 0
M  V30 17 H 0.5314 -0.5963 -2.3737 0
M  V30 18 H 1.4976 -2.4975 1.0084 0
M  V30 19 H -1.6856 -0.1778 -2.059 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 1 7 9
M  V30 9 1 8 10
M  V30 10 1 4 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 9 18
M  V30 18 1 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2526

>  <DATABASE_ID>
DB01779

>  <SMILES>
OCC(CO)OP(O)(O)=O

$$$$
DB02075
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 P -3.2483 -2.1917 1.0548 0
M  V30 2 O -4.4554 -1.4439 1.4991 0
M  V30 3 O -3.0872 -2.4129 -0.5235 0
M  V30 4 O -1.8574 -1.5848 1.5483 0
M  V30 5 O -3.1617 -3.6808 1.6285 0
M  V30 6 C -1.7983 -2.6841 -1.049 0
M  V30 7 C -1.2169 -1.3987 -1.6637 0 CFG=1
M  V30 8 N -1.2784 -0.2472 -0.7077 0
M  V30 9 C 0.2607 -1.5801 -2.0456 0 CFG=1
M  V30 10 C 0.0047 0.4732 -0.8703 0 CFG=2
M  V30 11 O 0.4639 -1.1227 -3.3899 0
M  V30 12 C 1.013 -0.6711 -1.0703 0 CFG=2
M  V30 13 C 0.2597 1.3326 0.3325 0
M  V30 14 O 2.2618 -0.2606 -1.6491 0
M  V30 15 C 1.4933 1.9181 0.704 0
M  V30 16 C -0.6431 1.7893 1.2902 0
M  V30 17 N 2.703 1.8519 0.1325 0
M  V30 18 C 1.3362 2.6614 1.8399 0
M  V30 19 N 0.0236 2.5743 2.2059 0
M  V30 20 C 3.6915 2.5587 0.7718 0
M  V30 21 C 2.3947 3.3905 2.4865 0
M  V30 22 N 3.6179 3.2781 1.8469 0
M  V30 23 O 2.2183 4.0456 3.5056 0
M  V30 24 H -1.6422 -0.7831 1.0164 0
M  V30 25 H -3.4895 -3.7015 2.5453 0
M  V30 26 H -1.9082 -3.447 -1.827 0
M  V30 27 H -1.1414 -3.1034 -0.2786 0
M  V30 28 H -1.8168 -1.1293 -2.5425 0
M  V30 29 H -2.0262 0.3822 -1.0187 0
M  V30 30 H 0.6191 -2.6124 -1.9913 0
M  V30 31 H -0.0262 1.1184 -1.7587 0
M  V30 32 H 1.3118 -0.6361 -3.4012 0
M  V30 33 H 1.2126 -1.1888 -0.123 0
M  V30 34 H 2.8239 -1.06 -1.6703 0
M  V30 35 H -1.708 1.6299 1.4037 0
M  V30 36 H 2.8972 1.3053 -0.7057 0
M  V30 37 H -0.3833 3.0344 3.0124 0
M  V30 38 H 4.6633 2.466 0.2585 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 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 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 8 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 19 37
M  V30 40 1 20 38
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
>  <Molecule Name>
444833

>  <DATABASE_ID>
DB02075

>  <SMILES>
[H]N1C=C([C@@H]2N([H])[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]

$$$$
DB02299
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.314 -2.2586 -1.0535 0
M  V30 2 C -2.9838 -1.472 -1.9338 0
M  V30 3 N -3.7332 -1.3078 -3.0628 0
M  V30 4 C -1.6851 -0.6323 -1.9017 0 CFG=1
M  V30 5 N -1.9368 0.6887 -2.5135 0
M  V30 6 C -1.1535 -0.5277 -0.4637 0
M  V30 7 C 0.2275 0.122 -0.3559 0
M  V30 8 C 0.7493 0.0528 1.0791 0
M  V30 9 N 2.0884 0.6524 1.1835 0 CHG=1
M  V30 10 C 2.8068 0.7012 2.3173 0
M  V30 11 N 2.3468 0.2047 3.468 0
M  V30 12 N 4.0197 1.2626 2.3025 0
M  V30 13 H -3.4661 -0.6053 -3.7434 0
M  V30 14 H -4.5916 -1.8283 -3.1771 0
M  V30 15 H -0.9568 -1.1651 -2.5249 0
M  V30 16 H -2.6323 1.1891 -1.9574 0
M  V30 17 H -1.0925 1.2548 -2.5085 0
M  V30 18 H -1.0944 -1.5362 -0.0332 0
M  V30 19 H -1.8697 0.0249 0.1591 0
M  V30 20 H 0.1876 1.1703 -0.673 0
M  V30 21 H 0.9341 -0.3855 -1.0234 0
M  V30 22 H 0.0757 0.6023 1.7453 0
M  V30 23 H 0.8192 -0.9928 1.3971 0
M  V30 24 H 2.5089 1.0459 0.3508 0
M  V30 25 H 1.4354 -0.2306 3.5277 0
M  V30 26 H 2.8906 0.2414 4.3201 0
M  V30 27 H 4.586 1.3141 3.1401 0
M  V30 28 H 4.4188 1.6537 1.4589 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 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 11 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 12 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
>  <Molecule Name>
445032

>  <DATABASE_ID>
DB02299

>  <SMILES>
N[C@@H](CCCNC(N)=[NH2+])C(N)=O

$$$$
DB02142
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 P -1.2799 -2.4811 -2.2407 0
M  V30 2 O -2.6194 -3.0322 -1.9002 0
M  V30 3 O -1.0084 -0.9488 -1.8651 0
M  V30 4 O -0.0433 -3.2348 -1.5726 0
M  V30 5 O -0.8915 -2.5466 -3.7866 0
M  V30 6 C -1.6141 -0.5099 -0.6658 0
M  V30 7 C -0.8084 0.5826 -0.015 0
M  V30 8 C 0.5284 0.4318 0.4193 0
M  V30 9 C -1.4366 1.8082 0.216 0
M  V30 10 C 1.1239 1.5273 1.072 0
M  V30 11 C 1.3244 -0.8188 0.1245 0
M  V30 12 N -0.8625 2.8677 0.8227 0
M  V30 13 O 2.4003 1.4709 1.5638 0
M  V30 14 C 0.4149 2.7209 1.2371 0
M  V30 15 N 0.7612 -2.026 0.7548 0
M  V30 16 C 1.0448 3.9072 1.9061 0
M  V30 17 H 0.0389 -2.9848 -0.6227 0
M  V30 18 H -1.0487 -3.4372 -4.1446 0
M  V30 19 H -1.7433 -1.3313 0.0483 0
M  V30 20 H -2.6196 -0.1559 -0.9206 0
M  V30 21 H -2.4647 1.9835 -0.0943 0
M  V30 22 H 1.3944 -0.9597 -0.959 0
M  V30 23 H 2.3594 -0.7193 0.4657 0
M  V30 24 H 2.515 0.6191 2.015 0
M  V30 25 H 0.5482 -1.7996 1.7307 0
M  V30 26 H 1.5219 -2.7117 0.8195 0
M  V30 27 H 0.3497 4.7529 1.9332 0
M  V30 28 H 1.3182 3.6616 2.9369 0
M  V30 29 H 1.9382 4.2231 1.3587 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 12 14
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 9 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 15 25
M  V30 26 1 15 26
M  V30 27 1 16 27
M  V30 28 1 16 28
M  V30 29 1 16 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1053

>  <DATABASE_ID>
DB02142

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN)=C1O

$$$$
DB02209
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 -1.8484 3.0554 1.1248 0
M  V30 2 O -3.2191 3.0215 1.7029 0
M  V30 3 O -1.2278 1.6515 0.6882 0
M  V30 4 O -1.7332 3.9954 -0.1585 0
M  V30 5 O -0.774 3.6891 2.1184 0
M  V30 6 C -0.0088 1.6653 -0.028 0
M  V30 7 C 0.6041 0.2896 -0.0027 0
M  V30 8 C -0.0524 -0.8655 -0.4847 0
M  V30 9 C 1.8969 0.1452 0.5023 0
M  V30 10 C 0.6399 -2.0859 -0.4079 0
M  V30 11 C -1.4729 -0.7655 -0.9935 0
M  V30 12 N 2.568 -1.0222 0.5769 0
M  V30 13 O 0.0843 -3.2573 -0.8493 0
M  V30 14 C 1.9313 -2.1278 0.1233 0
M  V30 15 O -1.8557 -1.9175 -1.7486 0
M  V30 16 C 2.6837 -3.4228 0.2116 0
M  V30 17 H -2.3045 4.7796 -0.061 0
M  V30 18 H -0.962 3.4315 3.0409 0
M  V30 19 H 0.673 2.4007 0.413 0
M  V30 20 H -0.1929 1.9641 -1.0658 0
M  V30 21 H 2.4551 0.9986 0.8811 0
M  V30 22 H -2.1617 -0.6791 -0.1473 0
M  V30 23 H -1.5837 0.0986 -1.6555 0
M  V30 24 H -0.7475 -3.0158 -1.3136 0
M  V30 25 H -2.7632 -1.7406 -2.059 0
M  V30 26 H 2.8244 -3.85 -0.786 0
M  V30 27 H 2.1409 -4.1365 0.8393 0
M  V30 28 H 3.6728 -3.268 0.6551 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 12 14
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 9 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 15 25
M  V30 26 1 16 26
M  V30 27 1 16 27
M  V30 28 1 16 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1055

>  <DATABASE_ID>
DB02209

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CO)=C1O

$$$$
DB01774
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.3074 -3.5985 -2.3706 0 CFG=1
M  V30 2 O 0.0572 -4.3273 -2.7444 0
M  V30 3 O 1.1603 -2.0185 -2.3585 0
M  V30 4 O 2.0138 -4.021 -1.0026 0
M  V30 5 O 2.481 -3.8352 -3.4345 0
M  V30 6 P -0.237 -1.3547 -2.001 0 CFG=1
M  V30 7 C 1.2018 -4.2708 0.1281 0 CFG=1
M  V30 8 O -0.801 -1.7201 -0.6646 0
M  V30 9 O 0.0186 0.2159 -2.2228 0
M  V30 10 O -1.1752 -1.7435 -3.2359 0
M  V30 11 O 1.4039 -5.6096 0.5902 0
M  V30 12 C 1.5004 -3.2677 1.2589 0 CFG=2
M  V30 13 C -1.0675 1.0838 -1.9559 0
M  V30 14 C 2.7551 -5.8641 1.0325 0 CFG=1
M  V30 15 O 1.3286 -1.9037 0.8522 0
M  V30 16 C 2.9386 -3.4538 1.7385 0 CFG=2
M  V30 17 C -0.718 2.5047 -2.3992 0 CFG=1
M  V30 18 C 3.1772 -4.9062 2.1576 0 CFG=2
M  V30 19 C 2.808 -7.3274 1.4916 0
M  V30 20 O 3.1994 -2.5953 2.8622 0
M  V30 21 O -1.8466 3.3646 -2.1247 0
M  V30 22 C 0.4799 3.0898 -1.6504 0 CFG=1
M  V30 23 O 4.565 -5.0702 2.4678 0
M  V30 24 O 1.7871 -7.5856 2.4577 0
M  V30 25 C -1.449 4.3275 -1.1162 0 CFG=2
M  V30 26 O 1.1197 4.1124 -2.4366 0
M  V30 27 C -0.1798 3.7722 -0.4643 0 CFG=2
M  V30 28 N -2.5401 4.509 -0.1812 0
M  V30 29 O 0.6752 4.7593 0.0994 0
M  V30 30 C -2.8244 5.6676 0.488 0
M  V30 31 C -3.457 3.5705 0.2123 0
M  V30 32 N -2.1914 6.8482 0.3967 0
M  V30 33 C -3.9116 5.3587 1.2898 0
M  V30 34 N -4.2949 4.0432 1.1116 0
M  V30 35 C -2.7499 7.756 1.2225 0
M  V30 36 C -4.4084 6.3913 2.1035 0
M  V30 37 N -3.8034 7.6003 2.0542 0
M  V30 38 N -5.4821 6.2315 2.9494 0
M  V30 39 H 2.4954 -4.7531 -3.7618 0
M  V30 40 H 0.1457 -4.1855 -0.1457 0
M  V30 41 H -1.4441 -2.6872 -3.2198 0
M  V30 42 H 0.8215 -3.4406 2.1035 0
M  V30 43 H -1.9612 0.7424 -2.4906 0
M  V30 44 H -1.3038 1.0534 -0.8864 0
M  V30 45 H 3.4409 -5.7639 0.1814 0
M  V30 46 H 0.3683 -1.782 0.675 0
M  V30 47 H 3.6552 -3.151 0.9651 0
M  V30 48 H -0.5392 2.5178 -3.4804 0
M  V30 49 H 2.612 -5.1132 3.0749 0
M  V30 50 H 2.6193 -7.9948 0.644 0
M  V30 51 H 3.7777 -7.5873 1.9255 0
M  V30 52 H 2.8865 -1.7104 2.5853 0
M  V30 53 H 1.2495 2.3694 -1.3603 0
M  V30 54 H 4.7701 -4.3534 3.1022 0
M  V30 55 H 0.9549 -7.2885 2.0437 0
M  V30 56 H -1.2726 5.2862 -1.6184 0
M  V30 57 H 1.5688 3.6677 -3.1797 0
M  V30 58 H -0.4217 3.038 0.3129 0
M  V30 59 H 1.117 5.1957 -0.6587 0
M  V30 60 H -3.4714 2.564 -0.1851 0
M  V30 61 H -2.2951 8.7426 1.2193 0
M  V30 62 H -5.9419 5.334 2.995 0
M  V30 63 H -5.7757 7.0208 3.5013 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 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 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 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 16 18
M  V30 39 1 25 27
M  V30 40 1 33 34
M  V30 41 1 36 37
M  V30 42 1 5 39
M  V30 43 1 7 40
M  V30 44 1 10 41
M  V30 45 1 12 42
M  V30 46 1 13 43
M  V30 47 1 13 44
M  V30 48 1 14 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 17 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 22 53
M  V30 57 1 23 54
M  V30 58 1 24 55
M  V30 59 1 25 56
M  V30 60 1 26 57
M  V30 61 1 27 58
M  V30 62 1 29 59
M  V30 63 1 31 60
M  V30 64 1 35 61
M  V30 65 1 38 62
M  V30 66 1 38 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 22 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
16500

>  <DATABASE_ID>
DB01774

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

$$$$
DB01819
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 P -0.9744 -1.1369 -0.8119 0
M  V30 2 O -1.6049 -0.146 -1.73 0
M  V30 3 O -0.6364 -0.642 0.6781 0
M  V30 4 O -1.8837 -2.4341 -0.5877 0
M  V30 5 O 0.3717 -1.7976 -1.3647 0
M  V30 6 C 0.1404 0.4611 0.9944 0
M  V30 7 C 1.0228 1.065 -0.0424 0
M  V30 8 C 0.1084 0.938 2.2461 0
M  V30 9 O 1.3527 0.515 -1.0824 0
M  V30 10 O 1.4515 2.3007 0.2617 0
M  V30 11 H -2.2652 -2.7294 -1.4329 0
M  V30 12 H 0.9966 -1.0774 -1.6131 0
M  V30 13 H -0.529 0.4773 2.9937 0
M  V30 14 H 0.7047 1.7889 2.5588 0
M  V30 15 H 1.9921 2.5784 -0.5062 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 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1005

>  <DATABASE_ID>
DB01819

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

$$$$
DB02501
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 O -0.616 3.3922 -1.8491 0
M  V30 2 C -0.5269 3.1637 -0.6512 0
M  V30 3 O -0.5083 4.1802 0.2355 0
M  V30 4 C -0.3517 1.7934 0.0039 0 CFG=1
M  V30 5 N -1.0432 0.8012 -0.8162 0
M  V30 6 C 1.1419 1.4814 0.1299 0
M  V30 7 C -2.3757 0.5153 -0.6299 0
M  V30 8 C 1.4019 0.1881 0.9051 0
M  V30 9 O -3.0566 1.0259 0.2516 0
M  V30 10 C -2.91 -0.4867 -1.6274 0
M  V30 11 C 2.8992 -0.0779 1.0585 0
M  V30 12 C -4.3774 -0.8053 -1.376 0
M  V30 13 N 3.0628 -1.3342 1.7802 0
M  V30 14 C -4.885 -1.8035 -2.374 0
M  V30 15 C 4.2515 -1.7403 2.0317 0
M  V30 16 O -4.2605 -2.3185 -3.2857 0
M  V30 17 O -6.1807 -2.1096 -2.1713 0
M  V30 18 N 5.4255 -1.1643 1.7185 0
M  V30 19 N 4.4223 -2.8942 2.6957 0
M  V30 20 H -0.6534 4.9786 -0.3138 0
M  V30 21 H -0.8278 1.824 0.9912 0
M  V30 22 H -0.5818 0.4663 -1.6532 0
M  V30 23 H 1.5948 1.4075 -0.8675 0
M  V30 24 H 1.646 2.3133 0.6385 0
M  V30 25 H 0.9377 0.2502 1.8975 0
M  V30 26 H 0.9339 -0.6606 0.3914 0
M  V30 27 H -2.3046 -1.399 -1.5599 0
M  V30 28 H -2.7767 -0.0753 -2.6354 0
M  V30 29 H 3.3615 0.7485 1.6115 0
M  V30 30 H 3.3621 -0.1425 0.0665 0
M  V30 31 H -4.5057 -1.2232 -0.3711 0
M  V30 32 H -4.9811 0.1054 -1.4588 0
M  V30 33 H -6.3898 -2.759 -2.8747 0
M  V30 34 H 5.4508 -0.2916 1.2139 0
M  V30 35 H 6.2988 -1.6452 1.8594 0
M  V30 36 H 5.3019 -3.1824 3.0871 0
M  V30 37 H 3.5833 -3.3831 2.9784 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 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 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 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 3 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 8 25
M  V30 25 1 8 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 17 33
M  V30 33 1 18 34
M  V30 34 1 18 35
M  V30 35 1 19 36
M  V30 36 1 19 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
>  <Molecule Name>
439968

>  <DATABASE_ID>
DB02501

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

$$$$
DB01813
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 P 2.6281 1.2736 2.1499 0
M  V30 2 O 3.036 1.0156 3.554 0
M  V30 3 O 1.1853 1.9456 1.9516 0
M  V30 4 O 3.5885 2.2404 1.328 0
M  V30 5 O 2.5552 -0.0135 1.2133 0
M  V30 6 C 0.0956 1.1777 2.4102 0
M  V30 7 C -1.1305 1.4776 1.5793 0
M  V30 8 C -1.224 1.1986 0.194 0
M  V30 9 C -2.2392 2.0228 2.233 0
M  V30 10 C -2.4606 1.4208 -0.4347 0
M  V30 11 C -0.041 0.6824 -0.6077 0
M  V30 12 N -3.3778 2.2652 1.5701 0 CHG=1
M  V30 13 O -2.6847 1.1181 -1.7476 0
M  V30 14 C -3.5347 1.9818 0.2669 0
M  V30 15 N 0.1548 -0.7515 -0.3691 0
M  V30 16 C -4.857 2.2619 -0.3734 0
M  V30 17 C 0.7191 -1.458 -1.5538 0 CFG=2
M  V30 18 C -0.2797 -1.4406 -2.7289 0
M  V30 19 C 1.0196 -2.9336 -1.2121 0
M  V30 20 O -1.4217 -0.9979 -2.7158 0
M  V30 21 O 0.247 -1.9362 -3.8657 0
M  V30 22 C 2.0678 -3.1683 -0.1249 0
M  V30 23 C 3.4178 -2.593 -0.4543 0
M  V30 24 O 4.0544 -1.83 0.2585 0
M  V30 25 O 3.9013 -3.0177 -1.6322 0
M  V30 26 H 3.9335 2.9676 1.8791 0
M  V30 27 H 3.4195 -0.4898 1.1535 0
M  V30 28 H -0.0718 1.4358 3.4621 0
M  V30 29 H 0.2986 0.1019 2.38 0
M  V30 30 H -2.2453 2.2732 3.2895 0
M  V30 31 H 0.865 1.242 -0.3571 0
M  V30 32 H -0.1895 0.9235 -1.6658 0
M  V30 33 H -4.1636 2.6704 2.0792 0
M  V30 34 H -2.1976 0.299 -2.0052 0
M  V30 35 H 0.8578 -0.813 0.3765 0
M  V30 36 H -5.3065 1.3328 -0.737 0
M  V30 37 H -5.5518 2.7162 0.34 0
M  V30 38 H -4.7342 2.9556 -1.2108 0
M  V30 39 H 1.631 -0.9425 -1.8782 0
M  V30 40 H 1.3413 -3.4565 -2.1221 0
M  V30 41 H 0.0883 -3.4296 -0.9055 0
M  V30 42 H -0.4635 -1.879 -4.5392 0
M  V30 43 H 1.7356 -2.7505 0.8311 0
M  V30 44 H 2.1995 -4.2443 0.0387 0
M  V30 45 H 4.8008 -2.6347 -1.7126 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 12 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 17 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 42 1 21 42
M  V30 43 1 22 43
M  V30 44 1 22 44
M  V30 45 1 25 45
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
>  <Molecule Name>
5289193

>  <DATABASE_ID>
DB01813

>  <SMILES>
[H][C@@](CCC(O)=O)(NCC1=C(COP(O)(O)=O)C=[NH+]C(C)=C1O)C(O)=O

$$$$
DB02493
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 P 1.8761 0.326 -3.5914 0
M  V30 2 O 3.1941 0.6247 -2.9711 0
M  V30 3 O 0.6056 0.3673 -2.6197 0
M  V30 4 O 1.4669 1.3235 -4.765 0
M  V30 5 O 1.7823 -1.0909 -4.314 0
M  V30 6 C 0.622 -0.5198 -1.5173 0
M  V30 7 C -0.6147 -0.3015 -0.6439 0 CFG=1
M  V30 8 O -0.5606 -1.2541 0.445 0
M  V30 9 C -0.6665 1.1015 -0.0261 0 CFG=1
M  V30 10 C -0.496 -0.5335 1.6687 0 CFG=2
M  V30 11 O -2.006 1.5922 0.1317 0
M  V30 12 C -0.0392 0.8869 1.3423 0 CFG=2
M  V30 13 N 0.3396 -1.2476 2.5813 0
M  V30 14 C -1.8343 -0.5841 2.4373 0
M  V30 15 O -0.4094 1.8887 2.282 0
M  V30 16 C -0.3398 -1.6386 3.707 0
M  V30 17 O -2.9053 -0.1455 2.0361 0
M  V30 18 N -1.6262 -1.2306 3.6145 0
M  V30 19 O 0.1462 -2.2672 4.6297 0
M  V30 20 H 1.5936 2.2538 -4.5056 0
M  V30 21 H 2.5154 -1.2144 -4.9427 0
M  V30 22 H 0.6386 -1.554 -1.8792 0
M  V30 23 H 1.5373 -0.3706 -0.9329 0
M  V30 24 H -1.5209 -0.4992 -1.2274 0
M  V30 25 H -0.1351 1.8598 -0.6078 0
M  V30 26 H -2.5856 0.8976 0.5145 0
M  V30 27 H 1.0532 0.9054 1.2457 0
M  V30 28 H 1.3053 -1.4993 2.4327 0
M  V30 29 H -1.2009 2.3377 1.9146 0
M  V30 30 H -2.3264 -1.4118 4.3124 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 10 12
M  V30 20 1 16 18
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 7 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 18 30
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
>  <Molecule Name>
446561

>  <DATABASE_ID>
DB02493

>  <SMILES>
[H]N1C(=O)N([H])[C@@]2(O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O

$$$$
DB02059
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 P 0.9005 0.4911 -0.9823 0 CFG=2
M  V30 2 O 0.9881 0.167 -2.4382 0
M  V30 3 O 0.5222 1.9938 -0.663 0
M  V30 4 O 2.2511 0.2127 -0.1633 0
M  V30 5 O -0.1761 -0.3734 -0.1866 0
M  V30 6 P -0.759 2.7804 -1.1546 0 CFG=2
M  V30 7 C 3.4418 0.8191 -0.6463 0
M  V30 8 O -0.5604 4.2408 -1.3953 0
M  V30 9 O -1.9073 2.4369 -0.08 0
M  V30 10 O -1.2682 2.0081 -2.4569 0
M  V30 11 C 4.6427 0.247 0.1107 0 CFG=1
M  V30 12 C -3.1219 3.1631 -0.2075 0
M  V30 13 O 4.8184 -1.1432 -0.2881 0
M  V30 14 C 5.9476 0.9705 -0.24 0 CFG=1
M  V30 15 C -4.2436 2.5412 0.6305 0 CFG=1
M  V30 16 C 6.1111 -1.281 -0.8756 0 CFG=1
M  V30 17 O 6.8604 0.9326 0.8719 0
M  V30 18 C 6.4814 0.1143 -1.3791 0 CFG=2
M  V30 19 O -4.6418 1.2833 0.0385 0
M  V30 20 C -3.8555 2.2439 2.075 0 CFG=1
M  V30 21 O 7.0059 -1.6863 0.158 0
M  V30 22 O 7.869 0.3022 -1.6124 0
M  V30 23 C -4.2912 0.2101 0.9464 0 CFG=2
M  V30 24 O -5.0247 2.2759 2.9197 0
M  V30 25 C -3.3745 0.8041 2.0219 0 CFG=2
M  V30 26 N -3.6598 -0.8558 0.1922 0
M  V30 27 O -3.5007 0.1883 3.3032 0
M  V30 28 C -3.5387 -2.1547 0.6034 0
M  V30 29 C -3.0253 -0.7482 -1.0168 0
M  V30 30 N -4.0636 -2.7251 1.6986 0
M  V30 31 C -2.7342 -2.757 -0.3503 0
M  V30 32 N -2.3769 -1.8526 -1.3356 0
M  V30 33 C -3.696 -4.0181 1.7904 0
M  V30 34 C -2.4254 -4.113 -0.1499 0
M  V30 35 N -2.9231 -4.7336 0.9432 0
M  V30 36 N -1.6397 -4.8415 -1.0133 0
M  V30 37 H -0.5464 -1.0986 -0.7388 0
M  V30 38 H 3.5303 0.6174 -1.7189 0
M  V30 39 H 3.3653 1.8995 -0.4875 0
M  V30 40 H -0.7479 2.2205 -3.2561 0
M  V30 41 H 4.4491 0.2465 1.1892 0
M  V30 42 H -2.9402 4.1903 0.1253 0
M  V30 43 H -3.4196 3.1793 -1.2616 0
M  V30 44 H 5.8206 2.0221 -0.5105 0
M  V30 45 H -5.1196 3.1979 0.5825 0
M  V30 46 H 6.1116 -2.0321 -1.671 0
M  V30 47 H 6.9814 -0.0127 1.1113 0
M  V30 48 H 5.9328 0.3352 -2.3017 0
M  V30 49 H -3.1221 2.9322 2.5048 0
M  V30 50 H 6.8254 -2.6358 0.2787 0
M  V30 51 H 8.2893 0.2726 -0.7295 0
M  V30 52 H -5.2209 -0.1904 1.3674 0
M  V30 53 H -5.2977 3.2075 3.0093 0
M  V30 54 H -2.3224 0.7498 1.7244 0
M  V30 55 H -4.324 0.5519 3.6905 0
M  V30 56 H -3.0283 0.166 -1.5974 0
M  V30 57 H -4.0692 -4.5566 2.6569 0
M  V30 58 H -1.2992 -4.4135 -1.861 0
M  V30 59 H -1.4879 -5.8151 -0.8031 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 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 1 16 18
M  V30 37 1 23 25
M  V30 38 1 31 32
M  V30 39 1 34 35
M  V30 40 1 5 37
M  V30 41 1 7 38
M  V30 42 1 7 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 12 42
M  V30 46 1 12 43
M  V30 47 1 14 44
M  V30 48 1 15 45
M  V30 49 1 16 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 23 52
M  V30 56 1 24 53
M  V30 57 1 25 54
M  V30 58 1 27 55
M  V30 59 1 29 56
M  V30 60 1 33 57
M  V30 61 1 36 58
M  V30 62 1 36 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 14 15 16 18 20 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447048

>  <DATABASE_ID>
DB02059

>  <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

$$$$
DB02336
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 5.4334 -4.2962 -2.1869 0
M  V30 2 O 4.9864 -4.1389 -0.7676 0
M  V30 3 O 7.031 -4.2403 -2.2551 0
M  V30 4 O 5.1615 -5.8014 -2.6641 0
M  V30 5 C 4.8373 -3.2032 -3.4252 0
M  V30 6 C 4.9994 -3.4476 -4.8024 0
M  V30 7 C 4.1819 -2.0278 -3.0043 0
M  V30 8 P 5.781 -4.9026 -5.413 0
M  V30 9 C 4.4921 -2.5025 -5.7138 0
M  V30 10 C 3.676 -1.0977 -3.9203 0
M  V30 11 O 7.0158 -5.5046 -4.8253 0
M  V30 12 O 6.0647 -4.6666 -6.9825 0
M  V30 13 O 4.637 -6.0213 -5.5627 0
M  V30 14 C 3.8444 -1.3434 -5.2829 0
M  V30 15 C 2.9601 0.1472 -3.4442 0
M  V30 16 C 1.6241 -0.1451 -2.7369 0 CFG=2
M  V30 17 N 0.6959 -0.8751 -3.6121 0
M  V30 18 C 0.9822 1.1724 -2.2404 0
M  V30 19 C -0.2972 -1.6863 -3.128 0
M  V30 20 O 1.5026 2.2715 -2.4072 0
M  V30 21 N -0.1854 0.9942 -1.5294 0
M  V30 22 O -0.5727 -1.7599 -1.9333 0
M  V30 23 C -1.0695 -2.4211 -4.1875 0
M  V30 24 C -0.8828 2.089 -0.868 0 CFG=2
M  V30 25 C -0.3559 2.379 0.5549 0
M  V30 26 C -2.4082 1.9445 -0.8989 0
M  V30 27 O 0.1497 3.4792 0.8022 0
M  V30 28 N -0.5187 1.4202 1.5463 0
M  V30 29 C -2.9832 0.6198 -0.4022 0
M  V30 30 C -1.1953 0.1408 1.3581 0
M  V30 31 C -0.0485 1.7345 2.8965 0
M  V30 32 C -2.6814 0.2934 1.0561 0
M  V30 33 C -1.1813 2.1111 3.8238 0
M  V30 34 C -1.8064 3.3585 3.7057 0
M  V30 35 C -1.6394 1.2189 4.8001 0
M  V30 36 C -2.8677 3.7058 4.5472 0
M  V30 37 C -2.7022 1.5695 5.6397 0
M  V30 38 C -3.3352 2.8179 5.5284 0
M  V30 39 C -4.4533 3.1843 6.4137 0
M  V30 40 C -4.4269 4.3754 7.1584 0
M  V30 41 C -5.5797 2.3541 6.5402 0
M  V30 42 C -5.4871 4.7241 7.9997 0
M  V30 43 C -6.6415 2.7016 7.3802 0
M  V30 44 C -6.5942 3.8866 8.1099 0
M  V30 45 H 7.4677 -4.689 -1.5111 0
M  V30 46 H 5.3151 -6.4416 -1.9465 0
M  V30 47 H 4.0723 -1.8476 -1.9339 0
M  V30 48 H 4.6036 -2.6748 -6.7838 0
M  V30 49 H 6.6704 -5.3452 -7.3305 0
M  V30 50 H 5.0228 -6.9121 -5.6276 0
M  V30 51 H 3.4776 -0.6378 -6.0253 0
M  V30 52 H 3.6334 0.6929 -2.7699 0
M  V30 53 H 2.7862 0.8166 -4.2976 0
M  V30 54 H 1.8022 -0.7634 -1.8473 0
M  V30 55 H 0.8232 -0.789 -4.6124 0
M  V30 56 H -0.5085 0.0359 -1.4095 0
M  V30 57 H -1.9129 -1.8045 -4.5092 0
M  V30 58 H -1.4406 -3.3643 -3.7774 0
M  V30 59 H -0.4355 -2.6437 -5.0503 0
M  V30 60 H -0.6523 2.9978 -1.4415 0
M  V30 61 H -2.8608 2.7633 -0.3245 0
M  V30 62 H -2.7421 2.0745 -1.9368 0
M  V30 63 H -4.0737 0.6585 -0.5216 0
M  V30 64 H -2.6471 -0.2025 -1.0427 0
M  V30 65 H -1.0835 -0.448 2.2762 0
M  V30 66 H -0.6816 -0.4278 0.5807 0
M  V30 67 H 0.4968 0.8628 3.2787 0
M  V30 68 H 0.679 2.5545 2.8805 0
M  V30 69 H -3.1335 1.0513 1.7064 0
M  V30 70 H -3.1779 -0.6566 1.2899 0
M  V30 71 H -1.4693 4.0683 2.9514 0
M  V30 72 H -1.1736 0.2434 4.9179 0
M  V30 73 H -3.3379 4.6792 4.4212 0
M  V30 74 H -3.0283 0.86 6.3978 0
M  V30 75 H -3.5665 5.0389 7.0953 0
M  V30 76 H -5.6423 1.4297 5.9698 0
M  V30 77 H -5.445 5.6487 8.5694 0
M  V30 78 H -7.5054 2.0472 7.4608 0
M  V30 79 H -7.4192 4.1577 8.7634 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 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 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 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 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 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 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 2 36 38
M  V30 38 1 38 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 10 14
M  V30 45 1 30 32
M  V30 46 1 37 38
M  V30 47 1 43 44
M  V30 48 1 3 45
M  V30 49 1 4 46
M  V30 50 1 7 47
M  V30 51 1 9 48
M  V30 52 1 12 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 21 56
M  V30 60 1 23 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 24 60
M  V30 64 1 26 61
M  V30 65 1 26 62
M  V30 66 1 29 63
M  V30 67 1 29 64
M  V30 68 1 30 65
M  V30 69 1 30 66
M  V30 70 1 31 67
M  V30 71 1 31 68
M  V30 72 1 32 69
M  V30 73 1 32 70
M  V30 74 1 34 71
M  V30 75 1 35 72
M  V30 76 1 36 73
M  V30 77 1 37 74
M  V30 78 1 40 75
M  V30 79 1 41 76
M  V30 80 1 42 77
M  V30 81 1 43 78
M  V30 82 1 44 79
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447527

>  <DATABASE_ID>
DB02336

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

$$$$
DB02498
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.2766 -2.1139 2.9278 0 CFG=2
M  V30 2 O -3.7655 -2.0987 3.0035 0
M  V30 3 O -1.5437 -1.2009 3.9974 0
M  V30 4 O -1.6425 -1.6641 1.527 0
M  V30 5 O -1.6388 -3.5596 3.172 0
M  V30 6 P -1.898 0.3406 4.1075 0 CFG=2
M  V30 7 C -1.9601 -2.4356 0.3776 0
M  V30 8 O -2.2772 1.0458 2.8437 0
M  V30 9 O -0.6017 0.9746 4.8197 0
M  V30 10 O -3.0085 0.4214 5.2512 0
M  V30 11 C -1.5374 -1.6574 -0.8666 0 CFG=1
M  V30 12 C -0.4662 2.3842 4.8268 0
M  V30 13 O -0.1057 -1.4507 -0.8674 0
M  V30 14 C -1.8724 -2.3836 -2.1651 0 CFG=1
M  V30 15 C 0.8681 2.7694 4.1737 0 CFG=2
M  V30 16 C 0.3827 -1.6512 -2.22 0 CFG=2
M  V30 17 O -3.1916 -2.1154 -2.6257 0
M  V30 18 C -0.8527 -1.7771 -3.1166 0 CFG=2
M  V30 19 C 0.9866 4.2854 3.9823 0 CFG=1
M  V30 20 C 1.0424 2.181 2.7495 0
M  V30 21 N 1.2495 -2.814 -2.2455 0
M  V30 22 O -1.3259 -0.4754 -3.5368 0
M  V30 23 O 2.3646 4.6562 3.9085 0
M  V30 24 C 0.3787 4.524 2.5934 0 CFG=2
M  V30 25 C 0.9773 3.3686 1.787 0 CFG=2
M  V30 26 C 1.9547 -3.23 -3.3418 0
M  V30 27 C 1.5496 -3.6648 -1.2168 0
M  V30 28 O 0.7524 5.783 2.0528 0
M  V30 29 N 0.2145 3.0303 0.5463 0 CHG=1
M  V30 30 N 1.9705 -2.6688 -4.5612 0
M  V30 31 C 2.6364 -4.3605 -2.9236 0
M  V30 32 N 2.3639 -4.6268 -1.5964 0
M  V30 33 C 0.9081 2.8644 -0.6103 0
M  V30 34 C -1.1302 2.8602 0.5517 0
M  V30 35 C 2.7782 -3.3626 -5.3922 0
M  V30 36 C 3.4408 -5.0 -3.881 0
M  V30 37 C 0.2635 2.5016 -1.7927 0
M  V30 38 C -1.8166 2.5221 -0.61 0
M  V30 39 N 3.4958 -4.4747 -5.1267 0
M  V30 40 N 4.1738 -6.132 -3.6153 0
M  V30 41 C 1.1076 2.3306 -2.991 0
M  V30 42 C -1.117 2.3423 -1.7959 0
M  V30 43 O 2.2213 2.8362 -3.0183 0
M  V30 44 N 0.6312 1.5691 -4.014 0
M  V30 45 H -2.0723 -4.0429 3.9009 0
M  V30 46 H -1.4152 -3.3825 0.4443 0
M  V30 47 H -3.0358 -2.6381 0.3552 0
M  V30 48 H -3.9038 0.1757 4.9451 0
M  V30 49 H -2.0024 -0.6644 -0.8363 0
M  V30 50 H -0.4808 2.7198 5.8692 0
M  V30 51 H -1.3116 2.8639 4.3228 0
M  V30 52 H -1.7155 -3.4657 -2.0829 0
M  V30 53 H 1.6808 2.3819 4.8011 0
M  V30 54 H 1.0026 -0.7864 -2.4748 0
M  V30 55 H -3.7932 -2.7807 -2.2409 0
M  V30 56 H -0.7143 -2.3721 -4.023 0
M  V30 57 H 0.5077 4.8878 4.76 0
M  V30 58 H 0.3133 1.4038 2.512 0
M  V30 59 H 2.0288 1.7084 2.6649 0
M  V30 60 H -2.2684 -0.6376 -3.7695 0
M  V30 61 H 2.7331 4.6301 4.8144 0
M  V30 62 H -0.7116 4.4927 2.6504 0
M  V30 63 H 1.9915 3.6424 1.467 0
M  V30 64 H 1.1562 -3.5447 -0.2147 0
M  V30 65 H 1.605 6.0328 2.4709 0
M  V30 66 H 1.9852 3.0111 -0.5751 0
M  V30 67 H -1.6641 2.9877 1.4865 0
M  V30 68 H 2.8619 -2.9807 -6.4062 0
M  V30 69 H -2.8972 2.3955 -0.5845 0
M  V30 70 H 4.1552 -6.5332 -2.6891 0
M  V30 71 H 4.7332 -6.524 -4.3562 0
M  V30 72 H -1.6592 2.0945 -2.7049 0
M  V30 73 H -0.2213 1.012 -3.9859 0
M  V30 74 H 1.2177 1.456 -4.8334 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 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 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 2 27 32
M  V30 32 2 29 33
M  V30 33 1 29 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 1 37 41
M  V30 41 2 37 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 1 16 18
M  V30 45 1 24 25
M  V30 46 1 31 32
M  V30 47 1 36 39
M  V30 48 1 38 42
M  V30 49 1 5 45
M  V30 50 1 7 46
M  V30 51 1 7 47
M  V30 52 1 10 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 15 53
M  V30 58 1 16 54
M  V30 59 1 17 55
M  V30 60 1 18 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 23 61
M  V30 66 1 24 62
M  V30 67 1 25 63
M  V30 68 1 27 64
M  V30 69 1 28 65
M  V30 70 1 33 66
M  V30 71 1 34 67
M  V30 72 1 35 68
M  V30 73 1 38 69
M  V30 74 1 40 70
M  V30 75 1 40 71
M  V30 76 1 42 72
M  V30 77 1 44 73
M  V30 78 1 44 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 14 15 16 18 19 24 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
163884

>  <DATABASE_ID>
DB02498

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

$$$$
DB02456
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 1.2115 2.1007 -3.8808 0
M  V30 2 O 0.1324 2.7489 -4.6754 0
M  V30 3 O 0.8277 0.7475 -3.123 0
M  V30 4 O 2.4812 1.683 -4.7522 0
M  V30 5 O 1.8685 3.0305 -2.767 0
M  V30 6 C -0.2617 0.8192 -2.2087 0
M  V30 7 C -0.4916 -0.5579 -1.5914 0 CFG=1
M  V30 8 O 0.5407 -0.8417 -0.6211 0
M  V30 9 C -1.8352 -0.6664 -0.8745 0 CFG=1
M  V30 10 C -0.0597 -1.5423 0.4823 0 CFG=2
M  V30 11 O -2.8955 -1.0852 -1.7365 0
M  V30 12 C -1.5489 -1.741 0.1584 0 CFG=1
M  V30 13 N 0.28 -0.8804 1.7427 0
M  V30 14 O -2.4324 -1.7122 1.2734 0
M  V30 15 C -0.1106 0.4407 1.9782 0
M  V30 16 C 0.9685 -1.5952 2.7014 0
M  V30 17 O -0.7146 1.1019 1.137 0
M  V30 18 N 0.2034 1.0138 3.1901 0
M  V30 19 C 1.286 -1.0568 3.8766 0
M  V30 20 C 0.8514 0.3352 4.0819 0
M  V30 21 N 1.1308 0.963 5.2562 0
M  V30 22 H 2.2129 1.184 -5.5434 0
M  V30 23 H 2.1062 3.9025 -3.1258 0
M  V30 24 H -0.0219 1.5587 -1.4383 0
M  V30 25 H -1.1503 1.1441 -2.7596 0
M  V30 26 H -0.4113 -1.3232 -2.3741 0
M  V30 27 H -2.1631 0.2648 -0.4084 0
M  V30 28 H 0.4079 -2.5349 0.4855 0
M  V30 29 H -3.1374 -0.3232 -2.2937 0
M  V30 30 H -1.6787 -2.7255 -0.3101 0
M  V30 31 H -3.33 -1.6082 0.9071 0
M  V30 32 H 1.2466 -2.6182 2.4698 0
M  V30 33 H 1.823 -1.5838 4.6503 0
M  V30 34 H 0.8162 1.92 5.3575 0
M  V30 35 H 1.6304 0.5309 6.0182 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 2 18 20
M  V30 20 1 20 21
M  V30 21 1 10 12
M  V30 22 1 19 20
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 16 32
M  V30 34 1 19 33
M  V30 35 1 21 34
M  V30 36 1 21 35
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
>  <Molecule Name>
65177

>  <DATABASE_ID>
DB02456

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

$$$$
DB02257
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 -1.5652 -1.9774 1.8949 0
M  V30 2 N -1.2121 -0.3631 0.9532 0
M  V30 3 C -1.5296 -0.1839 -0.3833 0
M  V30 4 C -0.5225 0.682 1.7086 0
M  V30 5 O -1.2165 0.8364 -1.0085 0
M  V30 6 C -2.2616 -1.3006 -1.0845 0
M  V30 7 C 1.0031 0.5534 1.6684 0
M  V30 8 O 1.5438 1.2345 0.5491 0
M  V30 9 P 1.8069 0.4232 -0.803 0
M  V30 10 O 1.3908 -1.0056 -0.8606 0
M  V30 11 O 3.359 0.6695 -1.0812 0
M  V30 12 O 1.1423 1.3648 -1.9063 0
M  V30 13 H -0.8254 1.6583 1.3128 0
M  V30 14 H -0.8697 0.6254 2.7466 0
M  V30 15 H -2.4871 -0.9957 -2.1111 0
M  V30 16 H -1.6377 -2.1971 -1.1232 0
M  V30 17 H -3.2073 -1.5138 -0.5795 0
M  V30 18 H 1.341 -0.4875 1.6969 0
M  V30 19 H 1.4169 1.051 2.5519 0
M  V30 20 H 3.6156 0.2902 -1.9392 0
M  V30 21 H 0.1614 1.3512 -1.7921 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 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 4 13
M  V30 13 1 4 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 11 20
M  V30 20 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4354

>  <DATABASE_ID>
DB02257

>  <SMILES>
CC(=O)N(Br)CCOP(O)(O)=O

$$$$
DB01857
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 P 2.6554 -0.3215 -0.965 0
M  V30 2 O 3.7456 0.691 -1.0144 0
M  V30 3 O 1.4738 -0.0754 0.0779 0
M  V30 4 O 1.9335 -0.5967 -2.3631 0
M  V30 5 O 3.182 -1.7849 -0.5914 0
M  V30 6 C 0.5666 0.8871 -0.1492 0
M  V30 7 O 0.5282 1.563 -1.1687 0
M  V30 8 C -0.4181 0.9967 0.9826 0
M  V30 9 C -1.7784 0.4744 0.536 0 CFG=2
M  V30 10 N -2.83 0.8116 1.5224 0
M  V30 11 C -1.6995 -1.049 0.3874 0
M  V30 12 O -1.9383 -1.8775 1.2522 0
M  V30 13 O -1.2541 -1.4285 -0.8262 0
M  V30 14 H 1.5577 0.2359 -2.7186 0
M  V30 15 H 4.0117 -1.9782 -1.0636 0
M  V30 16 H -0.4637 2.055 1.2665 0
M  V30 17 H -0.0411 0.4515 1.8569 0
M  V30 18 H -2.0822 0.902 -0.426 0
M  V30 19 H -2.7121 0.2259 2.3531 0
M  V30 20 H -2.7436 1.7801 1.824 0
M  V30 21 H -1.2442 -2.4093 -0.7888 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 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 4 14
M  V30 14 1 5 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 10 20
M  V30 20 1 13 21
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
>  <Molecule Name>
152441

>  <DATABASE_ID>
DB01857

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

$$$$
DB01733
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 -0.4032 -1.533 -0.8873 0
M  V30 2 O 1.0139 -1.9834 -0.9325 0
M  V30 3 O -0.8087 -0.508 0.2714 0
M  V30 4 O -0.9171 -0.7937 -2.2044 0
M  V30 5 O -1.4785 -2.7009 -0.7408 0
M  V30 6 C 0.2347 0.2399 0.8652 0 CFG=1
M  V30 7 C 1.0081 1.189 -0.0578 0
M  V30 8 C -0.3821 1.0482 1.9986 0
M  V30 9 O 1.886 1.9658 0.2851 0
M  V30 10 O 0.6475 1.1408 -1.3621 0
M  V30 11 H -0.401 0.0317 -2.3155 0
M  V30 12 H -1.34 -3.3889 -1.4143 0
M  V30 13 H 0.9626 -0.4653 1.2824 0
M  V30 14 H -1.1179 1.7621 1.6108 0
M  V30 15 H -0.9125 0.3916 2.6967 0
M  V30 16 H 0.3757 1.6092 2.5543 0
M  V30 17 H 1.2511 1.8143 -1.7557 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 8 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
>  <Molecule Name>
444348

>  <DATABASE_ID>
DB01733

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

$$$$
DB01995
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 P 2.0151 -3.2257 -0.0805 0
M  V30 2 O 3.2885 -3.9452 0.1776 0
M  V30 3 O 1.9725 -1.6616 0.2474 0
M  V30 4 O 1.5208 -3.2914 -1.5938 0
M  V30 5 O 0.7507 -3.8258 0.6983 0
M  V30 6 C 2.1492 -1.2804 1.6063 0
M  V30 7 C 0.9406 -0.5032 2.1234 0 CFG=1
M  V30 8 O 0.949 0.8528 1.6335 0
M  V30 9 C -0.4142 -1.0613 1.7045 0 CFG=1
M  V30 10 C -0.4339 1.3025 1.5797 0 CFG=2
M  V30 11 O -0.7861 -2.2372 2.4122 0
M  V30 12 C -1.3127 0.1159 2.0343 0 CFG=2
M  V30 13 N -0.7588 1.7726 0.2324 0
M  V30 14 O -1.5453 0.14 3.4535 0
M  V30 15 C -1.913 2.5488 0.1041 0
M  V30 16 C 0.0113 1.4532 -0.8634 0
M  V30 17 O -2.6138 2.8065 1.0801 0
M  V30 18 N -2.2595 3.0037 -1.143 0
M  V30 19 C -0.3011 1.8776 -2.0907 0
M  V30 20 C -1.5297 2.7092 -2.1743 0
M  V30 21 C 0.4938 1.5698 -3.313 0
M  V30 22 N -1.9623 3.2141 -3.3631 0
M  V30 23 H 2.2517 -3.1017 -2.2104 0
M  V30 24 H 0.7031 -4.7897 0.5418 0
M  V30 25 H 2.3099 -2.1678 2.2287 0
M  V30 26 H 3.0508 -0.6618 1.6577 0
M  V30 27 H 1.0273 -0.4498 3.2166 0
M  V30 28 H -0.4705 -1.2538 0.6266 0
M  V30 29 H -0.5255 2.143 2.2781 0
M  V30 30 H -0.3462 -2.9786 1.9416 0
M  V30 31 H -2.29 0.0603 1.5465 0
M  V30 32 H -1.7597 -0.7853 3.689 0
M  V30 33 H 0.8943 0.8446 -0.6957 0
M  V30 34 H 1.3651 0.9467 -3.0846 0
M  V30 35 H -0.1164 1.0282 -4.0427 0
M  V30 36 H 0.8594 2.4914 -3.7769 0
M  V30 37 H -2.8034 3.7781 -3.3456 0
M  V30 38 H -1.4888 3.0799 -4.2426 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 2 18 20
M  V30 20 1 19 21
M  V30 21 1 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 21 34
M  V30 36 1 21 35
M  V30 37 1 21 36
M  V30 38 1 22 37
M  V30 39 1 22 38
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
>  <Molecule Name>
192785

>  <DATABASE_ID>
DB01995

>  <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N

$$$$
DB02547
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.0603 -2.5299 0.9787 0 CFG=1
M  V30 2 O -1.0903 -2.5633 -0.5122 0
M  V30 3 O -0.5796 -1.1846 1.651 0
M  V30 4 O -2.4803 -2.8389 1.6545 0
M  V30 5 O -0.1432 -3.6504 1.6537 0
M  V30 6 P 0.7239 -0.3707 1.2751 0 CFG=1
M  V30 7 C -3.2132 -3.9089 1.0902 0 CFG=1
M  V30 8 O 2.0221 -1.1116 1.2465 0
M  V30 9 O 0.4023 0.4581 -0.0593 0
M  V30 10 O 0.7269 0.7905 2.377 0
M  V30 11 O -3.8488 -4.6677 2.1247 0
M  V30 12 C -4.2296 -3.397 0.0468 0 CFG=1
M  V30 13 C 0.7185 -0.1439 -1.3102 0
M  V30 14 C -4.8714 -3.9483 2.8261 0 CFG=1
M  V30 15 O -4.8229 -4.4764 -0.7007 0
M  V30 16 C -5.3624 -2.6402 0.7427 0 CFG=2
M  V30 17 C 1.9393 0.5051 -1.9604 0 CFG=1
M  V30 18 C -5.9754 -3.4742 1.8724 0 CFG=2
M  V30 19 C -5.4264 -4.8784 3.9004 0
M  V30 20 O -6.3985 -2.3221 -0.2032 0
M  V30 21 O 1.6488 1.8534 -2.3799 0
M  V30 22 C 3.1603 0.6325 -1.0585 0 CFG=1
M  V30 23 O -6.9433 -2.6785 2.5642 0
M  V30 24 C 2.8964 2.5916 -2.362 0 CFG=2
M  V30 25 O 3.8681 -0.5832 -0.8759 0
M  V30 26 C 3.9841 1.6474 -1.8311 0 CFG=2
M  V30 27 N 2.7463 3.7705 -1.527 0
M  V30 28 O 4.6769 1.0047 -2.9112 0
M  V30 29 C 3.6045 4.8223 -1.4443 0
M  V30 30 C 1.7621 4.0098 -0.5978 0
M  V30 31 N 4.7264 5.0873 -2.1299 0
M  V30 32 C 3.139 5.6421 -0.4499 0
M  V30 33 N 1.9858 5.1144 0.089 0
M  V30 34 C 5.3919 6.2394 -1.7882 0
M  V30 35 C 3.8828 6.8615 -0.1081 0
M  V30 36 N 5.0402 7.0835 -0.8626 0
M  V30 37 N 6.5093 6.4604 -2.5103 0
M  V30 38 O 3.5214 7.6237 0.7814 0
M  V30 39 H -0.2583 -3.7099 2.6209 0
M  V30 40 H -2.5302 -4.6139 0.6027 0
M  V30 41 H 1.5779 1.259 2.4474 0
M  V30 42 H -3.7547 -2.7333 -0.6829 0
M  V30 43 H 0.9079 -1.2133 -1.1815 0
M  V30 44 H -0.1579 -0.0235 -1.9543 0
M  V30 45 H -4.42 -3.0892 3.339 0
M  V30 46 H -4.1012 -4.9482 -1.1559 0
M  V30 47 H -4.9998 -1.6856 1.1418 0
M  V30 48 H 2.1807 -0.0725 -2.8623 0
M  V30 49 H -6.5101 -4.3327 1.4476 0
M  V30 50 H -4.621 -5.222 4.5587 0
M  V30 51 H -6.1852 -4.3819 4.5124 0
M  V30 52 H -5.8679 -5.7747 3.4512 0
M  V30 53 H -6.4673 -3.1114 -0.7804 0
M  V30 54 H 2.9106 1.0644 -0.0827 0
M  V30 55 H -7.4726 -2.2459 1.8642 0
M  V30 56 H 3.0971 2.9352 -3.3826 0
M  V30 57 H 3.4359 -1.0581 -0.1294 0
M  V30 58 H 4.7461 2.1283 -1.2104 0
M  V30 59 H 4.9753 0.1436 -2.5459 0
M  V30 60 H 0.9149 3.3488 -0.4564 0
M  V30 61 H 5.0971 4.5149 -2.8765 0
M  V30 62 H 6.8313 5.875 -3.2632 0
M  V30 63 H 7.0369 7.2997 -2.3001 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 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 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 29 32
M  V30 32 2 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 16 18
M  V30 39 1 24 26
M  V30 40 1 32 33
M  V30 41 1 35 36
M  V30 42 1 5 39
M  V30 43 1 7 40
M  V30 44 1 10 41
M  V30 45 1 12 42
M  V30 46 1 13 43
M  V30 47 1 13 44
M  V30 48 1 14 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 17 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 22 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 25 57
M  V30 61 1 26 58
M  V30 62 1 28 59
M  V30 63 1 30 60
M  V30 64 1 31 61
M  V30 65 1 37 62
M  V30 66 1 37 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 22 24 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439912

>  <DATABASE_ID>
DB02547

>  <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O

$$$$
DB01961
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 3.3975 -1.8594 0.5656 0
M  V30 2 O 2.6282 -2.7097 1.5178 0
M  V30 3 O 2.9877 -0.3169 0.5237 0
M  V30 4 O 4.9634 -1.8092 0.855 0
M  V30 5 O 3.3504 -2.3298 -0.9535 0
M  V30 6 C 1.6799 0.0136 0.084 0 CFG=1
M  V30 7 C 0.5377 -0.5583 0.9246 0 CFG=1
M  V30 8 C 1.4356 1.5107 0.1965 0 CFG=2
M  V30 9 O 0.9359 -0.722 2.2986 0
M  V30 10 C -0.5574 0.5329 0.831 0 CFG=1
M  V30 11 O 0.0055 1.6938 0.1922 0
M  V30 12 C 2.044 2.3045 -0.9554 0
M  V30 13 N -1.7982 0.1745 0.1478 0
M  V30 14 O 1.7519 3.6931 -0.7846 0
M  V30 15 C -1.7532 -0.4277 -1.1109 0
M  V30 16 C -3.0024 0.5063 0.7324 0
M  V30 17 O -0.6828 -0.6973 -1.6508 0
M  V30 18 N -2.9378 -0.7384 -1.7348 0
M  V30 19 C -4.1608 0.2339 0.1352 0
M  V30 20 C -4.066 -0.4372 -1.1738 0
M  V30 21 N -5.2011 -0.7672 -1.8464 0
M  V30 22 H 5.1511 -1.5848 1.7842 0
M  V30 23 H 3.5664 -3.2741 -1.0498 0
M  V30 24 H 1.5742 -0.2967 -0.96 0
M  V30 25 H 0.1982 -1.5398 0.58 0
M  V30 26 H 1.8138 1.9089 1.1474 0
M  V30 27 H 1.4113 -1.5812 2.3456 0
M  V30 28 H -0.8117 0.8467 1.8521 0
M  V30 29 H 3.1305 2.1847 -0.9937 0
M  V30 30 H 1.6181 1.9996 -1.917 0
M  V30 31 H 0.7883 3.7372 -0.6303 0
M  V30 32 H -2.9775 1.0063 1.6962 0
M  V30 33 H -5.1237 0.4804 0.557 0
M  V30 34 H -5.0961 -1.2202 -2.7461 0
M  V30 35 H -6.1313 -0.5714 -1.508 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 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 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 2 18 20
M  V30 20 1 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 16 32
M  V30 34 1 19 33
M  V30 35 1 21 34
M  V30 36 1 21 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
66535

>  <DATABASE_ID>
DB01961

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

$$$$
DB01830
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 89 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.291 5.4145 -1.4524 0
M  V30 2 O -2.4251 6.2418 -1.9608 0
M  V30 3 O -0.0649 5.4179 -2.4886 0
M  V30 4 O -0.5826 6.217 -0.25 0
M  V30 5 C -1.5361 3.7601 -0.9191 0
M  V30 6 C -1.6292 2.7029 -1.843 0
M  V30 7 C -1.6683 3.4885 0.459 0
M  V30 8 P -1.533 2.9708 -3.5793 0
M  V30 9 C -1.825 1.402 -1.353 0
M  V30 10 C -1.8549 2.1894 0.9449 0
M  V30 11 O -1.8648 4.2804 -4.2179 0
M  V30 12 O -2.4136 1.8264 -4.2837 0
M  V30 13 O -0.0756 2.4931 -4.0704 0
M  V30 14 C -1.9363 1.1477 0.0158 0
M  V30 15 C -2.0554 1.8965 2.4188 0
M  V30 16 C -1.0449 2.487 3.4248 0 CFG=2
M  V30 17 N -1.2142 3.9181 3.6598 0
M  V30 18 C 0.4202 2.2418 3.0201 0
M  V30 19 C -2.2535 4.4256 4.3934 0
M  V30 20 O 1.1988 3.1723 2.8077 0
M  V30 21 N 0.7946 0.9207 2.9386 0
M  V30 22 O -3.1348 3.7278 4.8833 0
M  V30 23 C -2.2416 5.9239 4.5172 0
M  V30 24 C 2.1349 0.521 2.5405 0 CFG=2
M  V30 25 C 2.044 -0.5857 1.5014 0
M  V30 26 C 3.0403 0.283 3.7531 0
M  V30 27 C 2.3336 -1.9468 1.7104 0
M  V30 28 C 1.6093 -0.1788 0.2175 0
M  V30 29 C 2.5127 -0.7034 4.7911 0
M  V30 30 C 2.2351 -2.8372 0.6183 0
M  V30 31 C 2.7722 -2.5349 3.0344 0
M  V30 32 C 1.4913 -1.0767 -0.8513 0
M  V30 33 C 1.9807 -2.0172 4.2311 0
M  V30 34 C 1.7931 -2.4172 -0.6411 0
M  V30 35 C 0.9834 -0.5791 -2.1519 0
M  V30 36 O 1.776 -3.3221 -1.6682 0
M  V30 37 O 0.1459 -1.1876 -2.8029 0
M  V30 38 N 1.4514 0.641 -2.5533 0
M  V30 39 C 0.6346 -4.1897 -1.5771 0
M  V30 40 C 0.7041 -5.2133 -2.7254 0
M  V30 41 C 0.5567 -4.5571 -4.1096 0
M  V30 42 C -0.3301 -6.3349 -2.5465 0
M  V30 43 C -0.8752 -4.1226 -4.4206 0
M  V30 44 C -1.758 -5.8835 -2.8432 0
M  V30 45 C -1.869 -5.2636 -4.2319 0
M  V30 46 H -0.1331 6.1831 -3.0907 0
M  V30 47 H -0.5706 7.1744 -0.4287 0
M  V30 48 H -1.6366 4.3298 1.1479 0
M  V30 49 H -1.8986 0.5699 -2.0547 0
M  V30 50 H -2.5876 2.0149 -5.2225 0
M  V30 51 H 0.0952 2.8015 -4.9795 0
M  V30 52 H -2.1025 0.122 0.3395 0
M  V30 53 H -3.0735 2.2136 2.6777 0
M  V30 54 H -2.0447 0.8063 2.5523 0
M  V30 55 H -1.2 1.994 4.3937 0
M  V30 56 H -0.4687 4.5234 3.3247 0
M  V30 57 H 0.1246 0.1897 3.1361 0
M  V30 58 H -1.2176 6.3071 4.5376 0
M  V30 59 H -2.7397 6.2162 5.4457 0
M  V30 60 H -2.7724 6.3582 3.6659 0
M  V30 61 H 2.5982 1.3711 2.0188 0
M  V30 62 H 3.2008 1.2401 4.2679 0
M  V30 63 H 4.0324 -0.0373 3.4106 0
M  V30 64 H 1.3337 0.8657 0.0654 0
M  V30 65 H 1.724 -0.2308 5.3895 0
M  V30 66 H 3.3284 -0.9204 5.4927 0
M  V30 67 H 2.5084 -3.8835 0.7468 0
M  V30 68 H 2.6184 -3.6217 3.0018 0
M  V30 69 H 3.85 -2.3842 3.1655 0
M  V30 70 H 2.0224 -2.7613 5.0366 0
M  V30 71 H 0.9196 -1.9142 3.9722 0
M  V30 72 H 2.1567 1.1675 -2.0605 0
M  V30 73 H 1.0126 1.082 -3.3583 0
M  V30 74 H 0.6558 -4.7285 -0.6214 0
M  V30 75 H -0.289 -3.6016 -1.6205 0
M  V30 76 H 1.7046 -5.6657 -2.6903 0
M  V30 77 H 0.8717 -5.2811 -4.8725 0
M  V30 78 H 1.2305 -3.6982 -4.2055 0
M  V30 79 H -0.2767 -6.7442 -1.5308 0
M  V30 80 H -0.0752 -7.1592 -3.2252 0
M  V30 81 H -1.1621 -3.2845 -3.7766 0
M  V30 82 H -0.9294 -3.7573 -5.4525 0
M  V30 83 H -2.4351 -6.7422 -2.7713 0
M  V30 84 H -2.0861 -5.1594 -2.0882 0
M  V30 85 H -1.6866 -6.0343 -4.9907 0
M  V30 86 H -2.8886 -4.895 -4.3913 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 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 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 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 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 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 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 10 14
M  V30 46 1 31 33
M  V30 47 1 32 34
M  V30 48 1 44 45
M  V30 49 1 3 46
M  V30 50 1 4 47
M  V30 51 1 7 48
M  V30 52 1 9 49
M  V30 53 1 12 50
M  V30 54 1 13 51
M  V30 55 1 14 52
M  V30 56 1 15 53
M  V30 57 1 15 54
M  V30 58 1 16 55
M  V30 59 1 17 56
M  V30 60 1 21 57
M  V30 61 1 23 58
M  V30 62 1 23 59
M  V30 63 1 23 60
M  V30 64 1 24 61
M  V30 65 1 26 62
M  V30 66 1 26 63
M  V30 67 1 28 64
M  V30 68 1 29 65
M  V30 69 1 29 66
M  V30 70 1 30 67
M  V30 71 1 31 68
M  V30 72 1 31 69
M  V30 73 1 33 70
M  V30 74 1 33 71
M  V30 75 1 38 72
M  V30 76 1 38 73
M  V30 77 1 39 74
M  V30 78 1 39 75
M  V30 79 1 40 76
M  V30 80 1 41 77
M  V30 81 1 41 78
M  V30 82 1 42 79
M  V30 83 1 42 80
M  V30 84 1 43 81
M  V30 85 1 43 82
M  V30 86 1 44 83
M  V30 87 1 44 84
M  V30 88 1 45 85
M  V30 89 1 45 86
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445561

>  <DATABASE_ID>
DB01830

>  <SMILES>
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O

$$$$
DB02309
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 P -1.2974 -3.6523 -1.3786 0
M  V30 2 O -1.3689 -5.1194 -1.5998 0
M  V30 3 O 0.0206 -2.9163 -1.9066 0
M  V30 4 O -2.5112 -2.8478 -2.0225 0
M  V30 5 O -1.3895 -3.2513 0.1662 0
M  V30 6 C 0.153 -1.5221 -1.6963 0
M  V30 7 C 1.5261 -1.2215 -1.0919 0 CFG=1
M  V30 8 O 1.6604 0.2114 -0.9086 0
M  V30 9 C 1.7336 -1.8698 0.2843 0 CFG=1
M  V30 10 C 1.7866 0.4521 0.4925 0 CFG=2
M  V30 11 O 3.1335 -2.067 0.5533 0
M  V30 12 C 1.259 -0.7797 1.225 0 CFG=2
M  V30 13 N 1.0906 1.6738 0.8562 0 CHG=1
M  V30 14 O 1.8019 -0.888 2.5412 0
M  V30 15 C -0.154 2.0794 0.4298 0
M  V30 16 C 1.5671 2.5628 1.74 0
M  V30 17 N -1.0094 1.4301 -0.4182 0
M  V30 18 C -0.4086 3.2931 1.045 0
M  V30 19 N 0.6837 3.5616 1.8418 0
M  V30 20 C -2.138 2.1343 -0.6121 0
M  V30 21 C -1.6156 3.9098 0.7602 0
M  V30 22 O -3.0555 1.5849 -1.4476 0
M  V30 23 N -2.4951 3.3264 -0.0813 0
M  V30 24 O -1.9856 5.1046 1.3047 0
M  V30 25 H -2.793 -3.2523 -2.8654 0
M  V30 26 H -2.0157 -3.8481 0.6208 0
M  V30 27 H 0.051 -1.0138 -2.6612 0
M  V30 28 H -0.647 -1.135 -1.0579 0
M  V30 29 H 2.3109 -1.544 -1.7856 0
M  V30 30 H 1.2349 -2.8289 0.438 0
M  V30 31 H 2.8519 0.6087 0.7076 0
M  V30 32 H 3.4326 -2.8138 -0.0037 0
M  V30 33 H 0.1662 -0.7662 1.294 0
M  V30 34 H 2.5698 -1.4959 2.4643 0
M  V30 35 H 2.5069 2.4931 2.2767 0
M  V30 36 H 0.7803 4.3862 2.4307 0
M  V30 37 H -3.7648 2.2488 -1.4346 0
M  V30 38 H -2.8667 5.2624 0.9145 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 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 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 10 12
M  V30 25 1 18 19
M  V30 26 1 21 23
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 19 36
M  V30 39 1 22 37
M  V30 40 1 24 38
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
>  <Molecule Name>
5289588

>  <DATABASE_ID>
DB02309

>  <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[N+]1=CNC2=C1NC(=O)NC2=O

$$$$
DB01903
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 Br 3.556 4.6329 -0.3303 0
M  V30 2 C 2.2219 3.3852 -0.6834 0
M  V30 3 C 1.6744 3.2701 -2.0571 0
M  V30 4 C 1.7252 2.5694 0.2537 0
M  V30 5 O 2.0348 3.9822 -2.9886 0
M  V30 6 N 0.7178 2.308 -2.2312 0
M  V30 7 N 0.7272 1.6347 0.0062 0
M  V30 8 C 0.2076 1.4694 -1.2714 0
M  V30 9 C 0.3246 0.763 1.1123 0 CFG=2
M  V30 10 O -0.6646 0.6651 -1.5998 0
M  V30 11 O 0.9121 -0.532 0.9404 0
M  V30 12 C -1.1604 0.5405 1.348 0
M  V30 13 C 0.099 -1.4782 1.6758 0 CFG=1
M  V30 14 C -1.122 -0.7077 2.2033 0 CFG=1
M  V30 15 C -0.2596 -2.6456 0.7552 0
M  V30 16 O -0.8997 -0.2927 3.557 0
M  V30 17 O -1.1184 -2.2033 -0.2789 0
M  V30 18 P -0.6281 -2.3869 -1.7904 0
M  V30 19 O 0.8047 -2.1486 -2.1121 0
M  V30 20 O -1.6605 -1.4738 -2.5944 0
M  V30 21 O -1.1476 -3.8511 -2.1623 0
M  V30 22 H 2.1107 2.6133 1.2695 0
M  V30 23 H 0.353 2.2064 -3.1655 0
M  V30 24 H 0.7496 1.1703 2.0406 0
M  V30 25 H -1.6235 1.4037 1.8363 0
M  V30 26 H -1.7137 0.3282 0.4318 0
M  V30 27 H 0.7139 -1.8542 2.5015 0
M  V30 28 H -2.0573 -1.2748 2.1803 0
M  V30 29 H -0.7887 -3.4202 1.3193 0
M  V30 30 H 0.65 -3.0913 0.3389 0
M  V30 31 H -0.987 -1.0794 4.1248 0
M  V30 32 H -1.4546 -0.5356 -2.3652 0
M  V30 33 H -0.9689 -4.04 -3.1001 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 7 8
M  V30 22 1 13 14
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 9 24
M  V30 26 1 12 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 16 31
M  V30 33 1 20 32
M  V30 34 1 21 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
93036

>  <DATABASE_ID>
DB01903

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

$$$$
DB02324
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 I 3.4873 4.4021 -2.0747 0
M  V30 2 C 2.6872 2.9173 -0.9213 0
M  V30 3 C 2.973 2.8717 0.535 0
M  V30 4 C 1.8951 1.9638 -1.4274 0
M  V30 5 O 3.7042 3.6722 1.1088 0
M  V30 6 N 2.3663 1.857 1.2227 0
M  V30 7 N 1.3402 0.9425 -0.6655 0
M  V30 8 C 1.5537 0.8799 0.7052 0
M  V30 9 C 0.4407 0.004 -1.3406 0 CFG=2
M  V30 10 O 1.0997 0.0293 1.4706 0
M  V30 11 O -0.9175 0.3259 -1.0192 0
M  V30 12 C 0.6139 -1.4806 -1.0656 0
M  V30 13 C -1.7052 -0.8734 -1.2141 0 CFG=1
M  V30 14 C -0.7222 -2.0089 -1.5415 0 CFG=1
M  V30 15 C -2.5435 -1.1266 0.0396 0
M  V30 16 O -0.63 -2.1912 -2.96 0
M  V30 17 O -1.7023 -1.4556 1.1288 0
M  V30 18 P -1.7539 -0.5202 2.4254 0
M  V30 19 O -1.8859 0.9503 2.2427 0
M  V30 20 O -0.4578 -0.986 3.2309 0
M  V30 21 O -2.9194 -1.178 3.2979 0
M  V30 22 H 1.6464 1.9651 -2.4859 0
M  V30 23 H 2.5364 1.8287 2.216 0
M  V30 24 H 0.5414 0.1536 -2.4246 0
M  V30 25 H 0.7311 -1.7104 -0.0053 0
M  V30 26 H 1.4746 -1.8908 -1.6027 0
M  V30 27 H -2.3784 -0.6802 -2.0572 0
M  V30 28 H -0.9858 -2.9745 -1.1001 0
M  V30 29 H -3.2208 -1.9705 -0.1251 0
M  V30 30 H -3.1509 -0.2452 0.272 0
M  V30 31 H -1.4453 -2.636 -3.2536 0
M  V30 32 H 0.3268 -0.6777 2.7169 0
M  V30 33 H -2.9859 -0.7282 4.1584 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 7 8
M  V30 22 1 13 14
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 9 24
M  V30 26 1 12 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 16 31
M  V30 33 1 20 32
M  V30 34 1 21 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449489

>  <DATABASE_ID>
DB02324

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

$$$$
DB02290
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 P -1.039 -4.0809 6.0058 0
M  V30 2 O 0.2547 -4.5259 6.594 0
M  V30 3 O -0.9644 -3.2715 4.6303 0
M  V30 4 O -2.025 -5.3006 5.7111 0
M  V30 5 O -1.9062 -3.1724 6.9858 0
M  V30 6 C -0.1361 -3.7913 3.6085 0
M  V30 7 C -0.2922 -2.9583 2.3441 0
M  V30 8 C 0.1519 -1.5112 2.5598 0
M  V30 9 N 0.1776 -0.7647 1.3231 0
M  V30 10 C -0.8519 0.1018 0.8743 0
M  V30 11 C 1.169 -0.7769 0.3722 0
M  V30 12 O -1.9122 0.3508 1.4201 0
M  V30 13 N -0.3853 0.5928 -0.3749 0
M  V30 14 C 2.4389 -1.5145 0.3164 0
M  V30 15 C 0.838 0.032 -0.6372 0
M  V30 16 C -1.1084 1.5232 -1.2123 0
M  V30 17 O 2.802 -2.3003 1.1835 0
M  V30 18 N 3.1849 -1.2578 -0.8142 0
M  V30 19 N 1.6298 0.2192 -1.7196 0
M  V30 20 C -0.4365 2.9072 -1.2712 0 CFG=2
M  V30 21 C 2.8369 -0.4191 -1.8494 0
M  V30 22 O -0.8545 3.6909 -0.1417 0
M  V30 23 C -0.7541 3.6929 -2.5604 0 CFG=2
M  V30 24 O 3.5612 -0.2613 -2.8261 0
M  V30 25 O -2.1418 4.0669 -2.5789 0
M  V30 26 C -0.3715 2.9615 -3.8605 0 CFG=2
M  V30 27 O 0.8257 2.1863 -3.6945 0
M  V30 28 C -0.1718 3.9479 -5.0175 0
M  V30 29 O 0.2365 3.1959 -6.163 0
M  V30 30 H -1.5322 -6.1045 5.4696 0
M  V30 31 H -1.8182 -3.4641 7.9092 0
M  V30 32 H 0.9052 -3.7847 3.9475 0
M  V30 33 H -0.4261 -4.8273 3.4034 0
M  V30 34 H 0.2888 -3.4223 1.5394 0
M  V30 35 H -1.3418 -2.9611 2.0249 0
M  V30 36 H 1.1459 -1.4626 3.0177 0
M  V30 37 H -0.5445 -1.013 3.2444 0
M  V30 38 H -1.1779 1.0533 -2.1974 0
M  V30 39 H -2.1278 1.621 -0.8215 0
M  V30 40 H 4.0686 -1.7361 -0.8993 0
M  V30 41 H 1.3636 0.8582 -2.4676 0
M  V30 42 H 0.6507 2.8115 -1.1836 0
M  V30 43 H -1.7015 4.1123 -0.3855 0
M  V30 44 H -0.1995 4.6376 -2.4976 0
M  V30 45 H -2.6853 3.2697 -2.7112 0
M  V30 46 H -1.1593 2.2559 -4.1501 0
M  V30 47 H 1.1465 2.0352 -4.613 0
M  V30 48 H -1.0953 4.486 -5.2509 0
M  V30 49 H 0.6274 4.6612 -4.7925 0
M  V30 50 H 0.3405 3.8316 -6.8947 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 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 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 13 15
M  V30 30 1 19 21
M  V30 31 1 4 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 7 35
M  V30 37 1 8 36
M  V30 38 1 8 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 45 1 23 44
M  V30 46 1 25 45
M  V30 47 1 26 46
M  V30 48 1 27 47
M  V30 49 1 28 48
M  V30 50 1 28 49
M  V30 51 1 29 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657025

>  <DATABASE_ID>
DB02290

>  <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

$$$$
DB02135
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 P -1.5964 -5.9166 1.9958 0
M  V30 2 O -2.0741 -6.8213 3.0755 0
M  V30 3 O -0.5358 -4.7911 2.3995 0
M  V30 4 O -0.8746 -6.6712 0.7897 0
M  V30 5 O -2.7509 -5.1228 1.2332 0
M  V30 6 C -0.912 -3.8972 3.4315 0
M  V30 7 C 0.1808 -2.8518 3.6222 0
M  V30 8 C 0.3786 -1.9925 2.3714 0
M  V30 9 C 1.4518 -0.9274 2.5939 0
M  V30 10 N 1.6408 -0.107 1.4215 0
M  V30 11 C 0.9887 1.1211 1.1839 0
M  V30 12 C 2.4118 -0.3968 0.3226 0
M  V30 13 O 0.187 1.7043 1.8945 0
M  V30 14 N 1.4348 1.5344 -0.0995 0
M  V30 15 C 3.2777 -1.5505 0.0366 0
M  V30 16 C 2.2924 0.5788 -0.5838 0
M  V30 17 C 1.028 2.7735 -0.7348 0
M  V30 18 O 3.4469 -2.4792 0.8165 0
M  V30 19 N 3.8946 -1.4931 -1.1941 0
M  V30 20 N 2.9435 0.5527 -1.7696 0
M  V30 21 C -0.4856 2.8087 -1.0343 0 CFG=1
M  V30 22 C 3.7703 -0.4846 -2.1199 0
M  V30 23 O -1.206 3.2516 0.1347 0
M  V30 24 C -0.7969 3.8253 -2.1523 0 CFG=2
M  V30 25 O 4.3621 -0.5064 -3.1929 0
M  V30 26 O -0.5509 5.1445 -1.6455 0
M  V30 27 C -2.2495 3.7082 -2.641 0 CFG=2
M  V30 28 O -2.4548 2.4199 -3.2407 0
M  V30 29 C -2.5962 4.782 -3.679 0
M  V30 30 O -3.941 4.5683 -4.1255 0
M  V30 31 H -0.1685 -7.2559 1.1185 0
M  V30 32 H -3.4494 -5.7313 0.9351 0
M  V30 33 H -1.8621 -3.4159 3.1763 0
M  V30 34 H -1.0471 -4.4631 4.3592 0
M  V30 35 H -0.0779 -2.2131 4.4744 0
M  V30 36 H 1.126 -3.3555 3.858 0
M  V30 37 H 0.6574 -2.6262 1.5212 0
M  V30 38 H -0.5685 -1.5082 2.1023 0
M  V30 39 H 2.4091 -1.3753 2.8798 0
M  V30 40 H 1.1417 -0.2728 3.4173 0
M  V30 41 H 1.6099 2.9014 -1.6524 0
M  V30 42 H 1.2889 3.5842 -0.044 0
M  V30 43 H 4.4993 -2.2622 -1.4397 0
M  V30 44 H 2.8456 1.2963 -2.4465 0
M  V30 45 H -0.8444 1.8098 -1.3059 0
M  V30 46 H -0.926 2.6836 0.8876 0
M  V30 47 H -0.1238 3.6534 -3.0006 0
M  V30 48 H -0.9247 5.1364 -0.7374 0
M  V30 49 H -2.9537 3.7917 -1.8049 0
M  V30 50 H -3.2573 2.5185 -3.7939 0
M  V30 51 H -2.5143 5.7968 -3.2785 0
M  V30 52 H -1.9521 4.6923 -4.5593 0
M  V30 53 H -4.5293 4.9002 -3.4235 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 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 1 12 15
M  V30 15 2 12 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 19 22
M  V30 22 1 21 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 1 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 14 16
M  V30 31 1 20 22
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 7 36
M  V30 38 1 8 37
M  V30 39 1 8 38
M  V30 40 1 9 39
M  V30 41 1 9 40
M  V30 42 1 17 41
M  V30 43 1 17 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 23 46
M  V30 48 1 24 47
M  V30 49 1 26 48
M  V30 50 1 27 49
M  V30 51 1 28 50
M  V30 52 1 29 51
M  V30 53 1 29 52
M  V30 54 1 30 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 21 24 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657027

>  <DATABASE_ID>
DB02135

>  <SMILES>
[H]N1C2=C(N(CCCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

$$$$
DB01738
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 P 1.5946 -0.7173 0.3984 0 CFG=1
M  V30 2 O 2.8956 -1.4349 0.3258 0
M  V30 3 O 1.2739 0.0567 -0.9773 0
M  V30 4 O 0.4974 -1.8951 0.2636 0
M  V30 5 O 1.1185 0.1125 1.5634 0 CHG=-1
M  V30 6 C -0.0652 0.3496 -1.3385 0
M  V30 7 C -0.8679 1.1375 -0.2953 0
M  V30 8 N -1.128 0.3422 0.9201 0 CHG=1
M  V30 9 H 1.0742 -2.6695 0.0774 0
M  V30 10 H -0.5788 -0.5808 -1.604 0
M  V30 11 H -0.0157 0.948 -2.2545 0
M  V30 12 H -0.3425 2.0424 0.0238 0
M  V30 13 H -1.8477 1.4064 -0.7003 0
M  V30 14 H -0.2342 0.4022 1.4939 0
M  V30 15 H -1.8706 0.6507 1.5432 0
M  V30 16 H -1.1438 -0.6766 0.756 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 4 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 8 14
M  V30 14 1 8 15
M  V30 15 1 8 16
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
>  <Molecule Name>
5232324

>  <DATABASE_ID>
DB01738

>  <SMILES>
NCCOP(O)(O)=O

$$$$
DB02393
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 P -0.7412 2.5549 1.2356 0
M  V30 2 O 0.0193 3.459 0.3294 0
M  V30 3 O -1.3738 1.2148 0.6367 0
M  V30 4 O 0.1066 2.0161 2.4754 0
M  V30 5 O -1.9716 3.2556 1.9726 0
M  V30 6 C -1.8154 1.2304 -0.711 0
M  V30 7 C -1.1816 0.0624 -1.4626 0 CFG=1
M  V30 8 O 0.2574 0.1013 -1.3155 0
M  V30 9 C -1.6339 -1.3049 -0.9612 0 CFG=1
M  V30 10 C 0.7352 -1.2258 -1.0052 0 CFG=2
M  V30 11 O -2.8189 -1.7856 -1.5901 0
M  V30 12 C -0.4303 -2.1639 -1.3121 0 CFG=1
M  V30 13 C 1.2117 -1.2803 0.442 0
M  V30 14 O -0.4113 -3.3867 -0.5957 0
M  V30 15 P 2.6508 -0.289 0.7244 0
M  V30 16 O 3.7411 -0.2705 -0.2905 0
M  V30 17 O 3.2069 -0.7148 2.1652 0
M  V30 18 O 2.1331 1.1946 1.0767 0
M  V30 19 H 0.9316 1.6087 2.1202 0
M  V30 20 H -1.6791 4.0597 2.4353 0
M  V30 21 H -2.9074 1.1585 -0.7229 0
M  V30 22 H -1.5322 2.1708 -1.1946 0
M  V30 23 H -1.4087 0.1701 -2.5303 0
M  V30 24 H -1.8115 -1.3197 0.1198 0
M  V30 25 H 1.5793 -1.4432 -1.6684 0
M  V30 26 H -2.6848 -1.7891 -2.5543 0
M  V30 27 H -0.445 -2.4083 -2.3816 0
M  V30 28 H 0.424 -0.9655 1.1343 0
M  V30 29 H 1.4781 -2.3123 0.6944 0
M  V30 30 H -1.3144 -3.7549 -0.643 0
M  V30 31 H 4.1029 -0.3737 2.3448 0
M  V30 32 H 2.8306 1.8549 0.8701 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 10 12
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 17 31
M  V30 32 1 18 32
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
>  <Molecule Name>
444761

>  <DATABASE_ID>
DB02393

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

$$$$
DB01861
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 P 0.9803 -3.1068 -0.1633 0 CFG=1
M  V30 2 O 1.4428 -4.2611 -0.991 0
M  V30 3 O -0.4966 -2.6106 -0.4705 0
M  V30 4 O 0.9731 -3.376 1.4177 0
M  V30 5 O 1.8762 -1.7941 -0.3301 0
M  V30 6 P -1.1004 -1.2482 0.0638 0 CFG=1
M  V30 7 C 2.0012 -4.2008 1.9247 0 CFG=1
M  V30 8 O -0.9471 -0.9549 1.5199 0
M  V30 9 O -0.5913 -0.109 -0.9399 0
M  V30 10 O -2.6537 -1.3769 -0.3275 0
M  V30 11 O 3.2882 -3.639 1.6836 0
M  V30 12 C 1.8114 -4.4697 3.4341 0 CFG=2
M  V30 13 C -0.9151 1.232 -0.6088 0
M  V30 14 C 3.4755 -2.3808 2.3663 0 CFG=1
M  V30 15 O 0.5074 -4.9682 3.7648 0
M  V30 16 C 2.0672 -3.1932 4.2439 0 CFG=2
M  V30 17 C -0.6189 2.1392 -1.7994 0 CFG=1
M  V30 18 C 3.4268 -2.5817 3.8791 0 CFG=2
M  V30 19 C 4.7867 -1.7926 1.855 0
M  V30 20 O 2.0572 -3.491 5.6501 0
M  V30 21 O -1.5491 1.8687 -2.8681 0
M  V30 22 C -0.8 3.6146 -1.4632 0 CFG=1
M  V30 23 O 3.6019 -1.348 4.5734 0
M  V30 24 O 4.741 -1.8035 0.4158 0
M  V30 25 C -1.8407 3.116 -3.5439 0 CFG=2
M  V30 26 O 0.3251 4.2088 -0.8236 0
M  V30 27 C -1.0053 4.2075 -2.846 0 CFG=2
M  V30 28 N -3.2865 3.3786 -3.52 0
M  V30 29 O 0.2759 4.3664 -3.4799 0
M  V30 30 C -3.744 4.4202 -4.3213 0
M  V30 31 C -4.1625 2.6061 -2.7792 0
M  V30 32 O -3.0155 5.1333 -5.0062 0
M  V30 33 N -5.0962 4.6405 -4.3005 0
M  V30 34 C -5.4777 2.8336 -2.771 0
M  V30 35 C -6.0143 3.9385 -3.5776 0
M  V30 36 O -7.2118 4.1957 -3.5819 0
M  V30 37 H 2.8457 -1.957 -0.3187 0
M  V30 38 H 1.9476 -5.1635 1.4046 0
M  V30 39 H -3.1471 -1.8457 0.3692 0
M  V30 40 H 2.5313 -5.232 3.7576 0
M  V30 41 H -1.9767 1.2861 -0.3434 0
M  V30 42 H -0.3145 1.5254 0.258 0
M  V30 43 H 2.6822 -1.6853 2.0653 0
M  V30 44 H 0.3047 -5.7032 3.159 0
M  V30 45 H 1.2624 -2.4636 4.0891 0
M  V30 46 H 0.3904 1.9304 -2.1757 0
M  V30 47 H 4.2289 -3.2556 4.2045 0
M  V30 48 H 4.9237 -0.7604 2.1897 0
M  V30 49 H 5.6515 -2.3873 2.1673 0
M  V30 50 H 1.2231 -3.9824 5.797 0
M  V30 51 H -1.695 3.7793 -0.8511 0
M  V30 52 H 3.3284 -1.5297 5.4962 0
M  V30 53 H 4.9837 -2.7159 0.1626 0
M  V30 54 H -1.5349 3.0026 -4.5909 0
M  V30 55 H 0.4355 3.798 0.0523 0
M  V30 56 H -1.4734 5.1953 -2.8161 0
M  V30 57 H 0.8577 4.741 -2.7872 0
M  V30 58 H -3.7541 1.7809 -2.2036 0
M  V30 59 H -5.4394 5.3967 -4.8717 0
M  V30 60 H -6.1801 2.2363 -2.2055 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 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 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 33 35
M  V30 35 2 35 36
M  V30 36 1 16 18
M  V30 37 1 25 27
M  V30 38 1 34 35
M  V30 39 1 5 37
M  V30 40 1 7 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 20 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 27 56
M  V30 59 1 29 57
M  V30 60 1 31 58
M  V30 61 1 33 59
M  V30 62 1 34 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 22 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8629

>  <DATABASE_ID>
DB01861

>  <SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

$$$$
DB01893
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 P 1.6365 -4.0131 0.5725 0 CFG=2
M  V30 2 O 2.9231 -3.2617 0.5538 0
M  V30 3 O 1.7395 -5.5948 0.6792 0
M  V30 4 O 0.6831 -3.7248 -0.6887 0
M  V30 5 O 0.7125 -3.607 1.8162 0
M  V30 6 P 2.6976 -6.2714 1.7414 0
M  V30 7 C -0.5096 -4.4798 -0.8387 0
M  V30 8 O 2.7323 -5.6442 3.0919 0
M  V30 9 O 4.1194 -6.4042 1.0387 0
M  V30 10 O 2.2168 -7.7938 1.7929 0
M  V30 11 C -1.6218 -3.615 -1.4254 0 CFG=1
M  V30 12 O -2.1087 -2.6848 -0.437 0
M  V30 13 C -1.2033 -2.7625 -2.6191 0 CFG=1
M  V30 14 C -2.5424 -1.4843 -1.1326 0 CFG=2
M  V30 15 O -1.1684 -3.4855 -3.8448 0
M  V30 16 C -2.313 -1.724 -2.6308 0 CFG=2
M  V30 17 N -1.8088 -0.3464 -0.6081 0
M  V30 18 O -3.4826 -2.2966 -3.2442 0
M  V30 19 C -2.0689 0.961 -0.9188 0
M  V30 20 C -0.7706 -0.3557 0.2844 0
M  V30 21 N -3.0106 1.4307 -1.7514 0
M  V30 22 C -1.1423 1.6948 -0.1971 0
M  V30 23 N -0.3329 0.8587 0.5463 0
M  V30 24 C -2.9652 2.776 -1.8129 0
M  V30 25 C -1.1829 3.0956 -0.3412 0
M  V30 26 N -2.1244 3.617 -1.1727 0
M  V30 27 N -0.3049 3.9147 0.3303 0
M  V30 28 C -0.3551 5.3438 0.1795 0
M  V30 29 C 0.7187 5.9747 1.0342 0
M  V30 30 C 0.4521 6.3324 2.3639 0
M  V30 31 C 2.0112 6.1679 0.5253 0
M  V30 32 C 1.4518 6.8936 3.16 0
M  V30 33 C 3.0095 6.7292 1.3231 0
M  V30 34 C 2.7287 7.0942 2.6387 0
M  V30 35 H 1.2597 -3.3481 2.5857 0
M  V30 36 H -0.2878 -5.3145 -1.511 0
M  V30 37 H -0.8277 -4.8839 0.1281 0
M  V30 38 H 4.8277 -6.6021 1.6775 0
M  V30 39 H 1.5558 -7.9402 2.4943 0
M  V30 40 H -2.4582 -4.2753 -1.6886 0
M  V30 41 H -0.2426 -2.2589 -2.4618 0
M  V30 42 H -3.6 -1.3276 -0.892 0
M  V30 43 H -0.3092 -3.9454 -3.8829 0
M  V30 44 H -2.053 -0.8328 -3.2088 0
M  V30 45 H -3.1468 -2.7732 -4.0317 0
M  V30 46 H -0.3752 -1.2677 0.7139 0
M  V30 47 H -3.6982 3.2468 -2.462 0
M  V30 48 H 0.3772 3.4794 0.9391 0
M  V30 49 H -0.2013 5.6335 -0.8676 0
M  V30 50 H -1.335 5.7359 0.4803 0
M  V30 51 H -0.5374 6.1687 2.7854 0
M  V30 52 H 2.245 5.8749 -0.496 0
M  V30 53 H 1.2351 7.1694 4.1888 0
M  V30 54 H 4.0076 6.8765 0.9194 0
M  V30 55 H 3.5072 7.5287 3.2601 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 27 28
M  V30 28 1 28 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 14 16
M  V30 35 1 22 23
M  V30 36 1 25 26
M  V30 37 1 33 34
M  V30 38 1 5 35
M  V30 39 1 7 36
M  V30 40 1 7 37
M  V30 41 1 9 38
M  V30 42 1 10 39
M  V30 43 1 11 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 20 46
M  V30 50 1 24 47
M  V30 51 1 27 48
M  V30 52 1 28 49
M  V30 53 1 28 50
M  V30 54 1 30 51
M  V30 55 1 31 52
M  V30 56 1 32 53
M  V30 57 1 33 54
M  V30 58 1 34 55
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
>  <Molecule Name>
446795

>  <DATABASE_ID>
DB01893

>  <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(NCC4=CC=CC=C4)N=CN=C23)[C@]([H])(O)[C@]1([H])O

$$$$
DB02421
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 P -0.4086 -2.6995 0.8992 0 CFG=1
M  V30 2 O -0.6517 -3.1014 2.3122 0
M  V30 3 O 0.1329 -1.2264 0.6547 0
M  V30 4 O 0.6679 -3.5931 0.1126 0
M  V30 5 O -1.6873 -2.7667 -0.0593 0
M  V30 6 P -0.5993 0.0375 1.2837 0 CFG=1
M  V30 7 C 1.7014 -4.1701 0.8834 0 CFG=1
M  V30 8 O -0.351 0.2869 2.73 0
M  V30 9 O -0.1759 1.2362 0.3018 0
M  V30 10 O -2.1387 -0.2088 0.9021 0
M  V30 11 O 2.416 -5.137 0.0966 0
M  V30 12 C 2.6736 -3.1204 1.4695 0 CFG=1
M  V30 13 C -0.3404 1.0866 -1.0983 0
M  V30 14 C 3.1298 -4.5535 -1.0118 0 CFG=1
M  V30 15 O 3.6142 -3.7096 2.3875 0
M  V30 16 C 3.4774 -2.4719 0.3406 0 CFG=2
M  V30 17 C -0.8018 2.403 -1.7271 0 CFG=1
M  V30 18 C 4.1628 -3.5307 -0.5294 0 CFG=2
M  V30 19 C 3.8008 -5.7011 -1.7751 0
M  V30 20 O 4.4872 -1.6045 0.8844 0
M  V30 21 O -2.2129 2.603 -1.4433 0
M  V30 22 C -0.0491 3.6324 -1.2004 0 CFG=1
M  V30 23 O 4.8013 -2.8796 -1.6319 0
M  V30 24 O 2.8103 -6.6397 -2.2032 0
M  V30 25 C -2.3534 3.9215 -0.8858 0 CFG=2
M  V30 26 O 0.1385 4.598 -2.2569 0
M  V30 27 C -1.0229 4.239 -0.199 0 CFG=2
M  V30 28 N -3.5365 4.0044 -0.025 0
M  V30 29 O -0.799 5.6398 -0.0343 0
M  V30 30 C -3.7213 3.0965 1.0075 0
M  V30 31 C -4.4169 5.056 -0.2194 0
M  V30 32 O -2.9853 2.1385 1.2505 0
M  V30 33 N -4.8285 3.3012 1.7919 0
M  V30 34 C -5.4939 5.2383 0.5468 0
M  V30 35 C -5.7492 4.2959 1.6431 0
M  V30 36 O -6.7307 4.4123 2.3659 0
M  V30 37 H -2.4048 -2.1833 0.2691 0
M  V30 38 H 1.256 -4.7465 1.7013 0
M  V30 39 H -2.6305 0.6229 1.1329 0
M  V30 40 H 2.1449 -2.3426 2.0292 0
M  V30 41 H 0.6319 0.7993 -1.5108 0
M  V30 42 H -1.06 0.2926 -1.3228 0
M  V30 43 H 2.4018 -4.086 -1.6876 0
M  V30 44 H 3.1015 -4.1458 3.0941 0
M  V30 45 H 2.831 -1.8428 -0.2824 0
M  V30 46 H -0.7167 2.3217 -2.8167 0
M  V30 47 H 4.9517 -4.0271 0.0493 0
M  V30 48 H 4.3346 -5.3427 -2.6598 0
M  V30 49 H 4.5024 -6.2432 -1.1326 0
M  V30 50 H 4.8246 -2.0698 1.6791 0
M  V30 51 H 0.9372 3.4257 -0.7756 0
M  V30 52 H 5.2872 -2.1247 -1.2421 0
M  V30 53 H 2.2319 -6.7784 -1.4285 0
M  V30 54 H -2.5027 4.6018 -1.7355 0
M  V30 55 H 0.835 4.2521 -2.8459 0
M  V30 56 H -0.9399 3.7496 0.7759 0
M  V30 57 H -0.417 5.9427 -0.8846 0
M  V30 58 H -4.2009 5.7493 -1.0281 0
M  V30 59 H -4.9837 2.6558 2.5502 0
M  V30 60 H -6.1915 6.0537 0.4101 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 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 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 33 35
M  V30 35 2 35 36
M  V30 36 1 16 18
M  V30 37 1 25 27
M  V30 38 1 34 35
M  V30 39 1 5 37
M  V30 40 1 7 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 20 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 27 56
M  V30 59 1 29 57
M  V30 60 1 31 58
M  V30 61 1 33 59
M  V30 62 1 34 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 22 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448873

>  <DATABASE_ID>
DB02421

>  <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1=O

$$$$
DB02023
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 P 2.9143 1.3754 2.1041 0
M  V30 2 O 2.7584 1.9933 3.4472 0
M  V30 3 O 1.8764 1.8223 0.9766 0
M  V30 4 O 4.341 1.596 1.4337 0
M  V30 5 O 2.8091 -0.2202 2.1139 0
M  V30 6 C 0.4995 1.844 1.3372 0
M  V30 7 C -0.329 2.2753 0.1249 0 CFG=1
M  V30 8 O -0.2277 1.2349 -0.8795 0
M  V30 9 C -1.815 2.4303 0.4586 0 CFG=1
M  V30 10 C -1.5513 0.75 -1.1592 0 CFG=2
M  V30 11 O -2.3875 3.4531 -0.3566 0
M  V30 12 C -2.394 1.0966 0.0591 0
M  V30 13 N -1.5256 -0.657 -1.4296 0
M  V30 14 C -2.6165 -1.35 -2.0072 0
M  V30 15 C -0.5208 -1.556 -1.1615 0
M  V30 16 O -3.6917 -0.8973 -2.3548 0
M  V30 17 N -2.1996 -2.6882 -2.0744 0
M  V30 18 N 0.7117 -1.4057 -0.6185 0
M  V30 19 C -0.9378 -2.7633 -1.5563 0
M  V30 20 C 1.5122 -2.4955 -0.4732 0
M  V30 21 C -0.0498 -3.9363 -1.3973 0
M  V30 22 N 1.1951 -3.7052 -0.8264 0
M  V30 23 N 2.7027 -2.2261 0.0954 0
M  V30 24 O -0.4416 -5.0422 -1.759 0
M  V30 25 H 4.6064 2.5338 1.4446 0
M  V30 26 H 3.2373 -0.5689 2.9205 0
M  V30 27 H 0.2137 0.8405 1.6702 0
M  V30 28 H 0.3639 2.5516 2.1617 0
M  V30 29 H 0.0923 3.1861 -0.3152 0
M  V30 30 H -2.002 2.6959 1.5032 0
M  V30 31 H -1.9284 1.271 -2.048 0
M  V30 32 H -3.3383 3.5095 -0.1506 0
M  V30 33 H -3.462 1.1237 -0.1778 0
M  V30 34 H -2.233 0.3657 0.861 0
M  V30 35 H -2.7336 -3.4625 -2.44 0
M  V30 36 H 1.0444 -0.4582 -0.4806 0
M  V30 37 H 3.3486 -2.9929 0.2257 0
M  V30 38 H 2.8528 -1.3813 0.6412 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 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 10 12
M  V30 25 1 17 19
M  V30 26 1 21 22
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 12 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 23 37
M  V30 40 1 23 38
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
>  <Molecule Name>
447903

>  <DATABASE_ID>
DB02023

>  <SMILES>
NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1

$$$$
DB02484
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 P 0.3253 0.1626 1.139 0 CFG=1
M  V30 2 O 0.5843 -1.113 0.4119 0
M  V30 3 O 1.4422 1.2886 1.0812 0
M  V30 4 O -1.0171 0.9508 0.7411 0
M  V30 5 O 0.1189 -0.0402 2.7191 0
M  V30 6 P 2.9588 0.9637 1.4233 0 CFG=1
M  V30 7 C -2.1995 0.1818 0.5772 0
M  V30 8 O 3.7431 0.1933 0.4194 0
M  V30 9 O 3.5564 2.4201 1.7595 0
M  V30 10 O 2.8391 0.2496 2.8601 0
M  V30 11 C -2.8095 0.4725 -0.7907 0 CFG=1
M  V30 12 C 3.2534 3.049 2.9944 0
M  V30 13 O -1.8935 0.0946 -1.8364 0
M  V30 14 C -4.0813 -0.328 -1.0405 0 CFG=1
M  V30 15 C 4.4159 2.8355 3.9677 0 CFG=1
M  V30 16 C -2.6612 -0.4444 -2.9446 0 CFG=2
M  V30 17 O -5.2497 0.2517 -0.4673 0
M  V30 18 C -4.1477 -0.2997 -2.5567 0 CFG=2
M  V30 19 O 4.6441 1.4201 4.1657 0
M  V30 20 C 5.7238 3.4514 3.4607 0
M  V30 21 N -2.2503 -1.8242 -3.2187 0
M  V30 22 O -4.673 0.9751 -2.9716 0
M  V30 23 O 6.7408 3.1589 4.4241 0
M  V30 24 C -2.7866 -2.4272 -4.3631 0
M  V30 25 C -1.3176 -2.481 -2.4452 0
M  V30 26 O -3.5801 -1.8234 -5.0815 0
M  V30 27 N -2.4243 -3.7199 -4.6576 0
M  V30 28 C -0.9284 -3.7209 -2.7339 0
M  V30 29 C -1.5592 -4.3354 -3.9151 0
M  V30 30 N -1.2349 -5.609 -4.266 0
M  V30 31 H 0.9415 -0.3957 3.1204 0
M  V30 32 H -1.9778 -0.8861 0.6781 0
M  V30 33 H -2.8945 0.4596 1.3759 0
M  V30 34 H 3.6973 0.3495 3.3479 0
M  V30 35 H -2.9852 1.5519 -0.8829 0
M  V30 36 H 3.1015 4.1166 2.8064 0
M  V30 37 H 2.3213 2.6464 3.4047 0
M  V30 38 H -3.9815 -1.3636 -0.6934 0
M  V30 39 H 4.1633 3.2527 4.949 0
M  V30 40 H -2.4284 0.1608 -3.829 0
M  V30 41 H -5.202 0.1399 0.4984 0
M  V30 42 H -4.8113 -1.0682 -2.9616 0
M  V30 43 H 5.5026 1.3981 4.6484 0
M  V30 44 H 5.6379 4.5364 3.35 0
M  V30 45 H 6.0358 3.0038 2.512 0
M  V30 46 H -5.4469 1.1294 -2.393 0
M  V30 47 H 7.5666 3.5522 4.0863 0
M  V30 48 H -0.8826 -1.9579 -1.6001 0
M  V30 49 H -0.1893 -4.2582 -2.1585 0
M  V30 50 H -1.6754 -5.9927 -5.0929 0
M  V30 51 H -0.5516 -6.1657 -3.775 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 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 16 18
M  V30 31 1 28 29
M  V30 32 1 5 31
M  V30 33 1 7 32
M  V30 34 1 7 33
M  V30 35 1 10 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 12 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 16 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 22 46
M  V30 48 1 23 47
M  V30 49 1 25 48
M  V30 50 1 28 49
M  V30 51 1 30 50
M  V30 52 1 30 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 1 6 11 14 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447253

>  <DATABASE_ID>
DB02484

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

$$$$
DB02196
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 P 1.8724 2.2798 1.7095 0 CFG=1
M  V30 2 O 0.9242 1.9469 2.8107 0
M  V30 3 O 3.2456 1.4888 1.7199 0
M  V30 4 O 1.335 2.1958 0.2065 0
M  V30 5 O 2.3484 3.8093 1.7966 0
M  V30 6 P 3.4598 0.0129 1.1966 0 CFG=1
M  V30 7 C 0.0251 1.6879 0.0284 0 CFG=1
M  V30 8 O 4.7087 -0.673 1.6407 0
M  V30 9 O 2.1128 -0.8132 1.4413 0
M  V30 10 O 3.4616 0.1848 -0.4026 0
M  V30 11 O -0.9325 2.6736 0.3911 0
M  V30 12 C -0.1509 1.2029 -1.429 0 CFG=2
M  V30 13 C 1.8712 -1.3036 2.754 0
M  V30 14 C -0.8922 3.8394 -0.455 0 CFG=1
M  V30 15 N 0.9228 0.267 -1.8085 0
M  V30 16 C -0.222 2.3978 -2.4061 0 CFG=2
M  V30 17 C 0.7202 -2.3052 2.7539 0 CFG=1
M  V30 18 C -1.1986 3.472 -1.9065 0 CFG=1
M  V30 19 C -1.8915 4.8382 0.1281 0
M  V30 20 C 0.7845 -0.6756 -2.792 0
M  V30 21 O -0.6792 2.0042 -3.7137 0
M  V30 22 O -0.4901 -1.7008 2.2615 0
M  V30 23 C 0.9488 -3.5216 1.8642 0 CFG=1
M  V30 24 O -2.5367 2.9661 -2.0186 0
M  V30 25 O -1.4881 5.1482 1.4691 0
M  V30 26 O -0.2325 -0.7679 -3.4752 0
M  V30 27 C 1.9866 -1.5559 -2.9822 0
M  V30 28 C -1.3406 -2.7839 1.8229 0 CFG=2
M  V30 29 O 1.8 -4.5017 2.4598 0
M  V30 30 C -0.4713 -4.0569 1.7185 0 CFG=2
M  V30 31 N -2.0606 -2.3542 0.6208 0
M  V30 32 O -0.7536 -4.9427 2.8226 0
M  V30 33 C -1.426 -2.3493 -0.613 0
M  V30 34 C -3.3515 -1.8744 0.7629 0
M  V30 35 O -0.2722 -2.7312 -0.7979 0
M  V30 36 N -2.1685 -1.8764 -1.6652 0
M  V30 37 C -4.0607 -1.4158 -0.2701 0
M  V30 38 C -3.4456 -1.4022 -1.6041 0
M  V30 39 O -4.0575 -0.9773 -2.5759 0
M  V30 40 H 1.6261 4.3802 2.1244 0
M  V30 41 H -0.1141 0.8248 0.6893 0
M  V30 42 H 4.3864 0.1237 -0.7194 0
M  V30 43 H -1.1012 0.6622 -1.5024 0
M  V30 44 H 2.7782 -1.7795 3.1412 0
M  V30 45 H 1.6236 -0.4547 3.3962 0
M  V30 46 H 0.1103 4.2795 -0.3795 0
M  V30 47 H 1.8165 0.3266 -1.3171 0
M  V30 48 H 0.7762 2.8347 -2.5294 0
M  V30 49 H 0.5456 -2.6179 3.7922 0
M  V30 50 H -1.1452 4.3575 -2.5502 0
M  V30 51 H -1.9074 5.7683 -0.4472 0
M  V30 52 H -2.9055 4.4287 0.1778 0
M  V30 53 H -0.5558 1.0348 -3.8072 0
M  V30 54 H 1.357 -3.2408 0.8894 0
M  V30 55 H -2.5906 2.5738 -2.9161 0
M  V30 56 H -1.5651 4.3008 1.9515 0
M  V30 57 H 2.7937 -0.9771 -3.439 0
M  V30 58 H 1.7281 -2.3945 -3.6342 0
M  V30 59 H 2.3215 -1.9511 -2.019 0
M  V30 60 H -2.0767 -2.9378 2.6229 0
M  V30 61 H 2.7201 -4.2332 2.2805 0
M  V30 62 H -0.6269 -4.6456 0.811 0
M  V30 63 H 0.0922 -5.4126 2.9845 0
M  V30 64 H -3.7786 -1.8741 1.7624 0
M  V30 65 H -1.7052 -1.8235 -2.5661 0
M  V30 66 H -5.068 -1.0324 -0.1776 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 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 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 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 36 38
M  V30 38 2 38 39
M  V30 39 1 16 18
M  V30 40 1 28 30
M  V30 41 1 37 38
M  V30 42 1 5 40
M  V30 43 1 7 41
M  V30 44 1 10 42
M  V30 45 1 12 43
M  V30 46 1 13 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 19 51
M  V30 54 1 19 52
M  V30 55 1 21 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 25 56
M  V30 59 1 27 57
M  V30 60 1 27 58
M  V30 61 1 27 59
M  V30 62 1 28 60
M  V30 63 1 29 61
M  V30 64 1 30 62
M  V30 65 1 32 63
M  V30 66 1 34 64
M  V30 67 1 36 65
M  V30 68 1 37 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 23 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
23700

>  <DATABASE_ID>
DB02196

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

$$$$
DB01792
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.3731 1.3088 1.0633 0 CFG=1
M  V30 2 O 2.3977 -0.1152 0.6182 0
M  V30 3 O 1.3782 2.2687 0.2493 0
M  V30 4 O 2.0681 1.5811 2.6133 0
M  V30 5 O 3.7625 2.082 0.8814 0
M  V30 6 C 1.3357 2.0741 -1.1541 0 CFG=1
M  V30 7 C 1.4231 0.5529 3.355 0
M  V30 8 C 0.2359 1.1117 -1.5694 0 CFG=1
M  V30 9 C 0.9157 3.3263 -1.9037 0 CFG=2
M  V30 10 C -0.0964 0.6662 3.2549 0 CFG=1
M  V30 11 O -0.955 1.3922 -0.8179 0
M  V30 12 C 0.0256 1.4852 -3.0438 0 CFG=1
M  V30 13 O 0.4485 2.8712 -3.1947 0
M  V30 14 C 2.0607 4.3143 -2.1015 0
M  V30 15 O -0.5426 0.5272 1.8908 0
M  V30 16 C -0.8032 -0.4361 4.0355 0 CFG=1
M  V30 17 N 0.7883 0.6557 -3.9598 0
M  V30 18 O 1.5912 5.4702 -2.792 0
M  V30 19 C -1.8555 -0.0985 1.9326 0 CFG=2
M  V30 20 O -0.7413 -0.1957 5.4289 0
M  V30 21 C -2.1888 -0.3956 3.4097 0 CFG=2
M  V30 22 C 0.5527 -0.673 -4.1936 0
M  V30 23 C 1.8432 1.03 -4.7485 0
M  V30 24 N -1.8728 -1.2826 1.0738 0
M  V30 25 P -1.6773 -1.0642 6.3892 0
M  V30 26 O -2.9493 0.6795 3.9799 0
M  V30 27 N -0.3945 -1.4489 -3.6418 0
M  V30 28 C 1.5128 -1.0489 -5.1187 0
M  V30 29 N 2.3194 0.0218 -5.4486 0
M  V30 30 C -3.1249 -1.7305 0.6652 0
M  V30 31 C -0.7153 -1.9178 0.6658 0
M  V30 32 O -3.1422 -0.8288 6.2692 0
M  V30 33 O -1.0763 -0.7776 7.8353 0
M  V30 34 O -1.2182 -2.5668 6.1253 0
M  V30 35 C -0.3213 -2.7087 -4.124 0
M  V30 36 C 1.4964 -2.3902 -5.535 0
M  V30 37 O -4.1847 -1.2424 1.0496 0
M  V30 38 N -3.1262 -2.7912 -0.2007 0
M  V30 39 C -0.7331 -2.9553 -0.1728 0
M  V30 40 N 0.5564 -3.2135 -5.0186 0
M  V30 41 N 2.3896 -2.9064 -6.445 0
M  V30 42 C -2.0251 -3.4349 -0.6821 0
M  V30 43 O -2.0863 -4.3566 -1.4867 0
M  V30 44 H 3.7417 2.9525 1.3186 0
M  V30 45 H 2.3048 1.7197 -1.5293 0
M  V30 46 H 1.7727 -0.4254 3.0098 0
M  V30 47 H 1.7385 0.66 4.3981 0
M  V30 48 H 0.4919 0.064 -1.3956 0
M  V30 49 H 0.0784 3.8379 -1.4121 0
M  V30 50 H -0.3994 1.6641 3.5971 0
M  V30 51 H -0.7004 1.3391 0.1269 0
M  V30 52 H -1.0254 1.4255 -3.3479 0
M  V30 53 H 2.4778 4.6361 -1.1428 0
M  V30 54 H 2.8608 3.8767 -2.7071 0
M  V30 55 H -0.3356 -1.4049 3.819 0
M  V30 56 H 1.0625 5.1463 -3.5464 0
M  V30 57 H -2.5659 0.6314 1.525 0
M  V30 58 H -2.757 -1.3209 3.5465 0
M  V30 59 H 2.2247 2.0432 -4.7795 0
M  V30 60 H -3.4297 0.3078 4.7524 0
M  V30 61 H 0.2338 -1.5384 1.0295 0
M  V30 62 H -1.3718 0.0825 8.1863 0
M  V30 63 H -1.6982 -3.19 6.7013 0
M  V30 64 H -1.0613 -3.4098 -3.7465 0
M  V30 65 H -4.0258 -3.1102 -0.5243 0
M  V30 66 H 0.1639 -3.4511 -0.5192 0
M  V30 67 H 3.0895 -2.3001 -6.8468 0
M  V30 68 H 2.3031 -3.8772 -6.6983 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 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 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 2 25 32
M  V30 32 1 25 33
M  V30 33 1 25 34
M  V30 34 1 27 35
M  V30 35 2 28 36
M  V30 36 2 30 37
M  V30 37 1 30 38
M  V30 38 2 31 39
M  V30 39 2 35 40
M  V30 40 1 36 41
M  V30 41 1 38 42
M  V30 42 2 42 43
M  V30 43 1 12 13
M  V30 44 1 19 21
M  V30 45 1 28 29
M  V30 46 1 36 40
M  V30 47 1 39 42
M  V30 48 1 5 44
M  V30 49 1 6 45
M  V30 50 1 7 46
M  V30 51 1 7 47
M  V30 52 1 8 48
M  V30 53 1 9 49
M  V30 54 1 10 50
M  V30 55 1 11 51
M  V30 56 1 12 52
M  V30 57 1 14 53
M  V30 58 1 14 54
M  V30 59 1 16 55
M  V30 60 1 18 56
M  V30 61 1 19 57
M  V30 62 1 21 58
M  V30 63 1 23 59
M  V30 64 1 26 60
M  V30 65 1 31 61
M  V30 66 1 33 62
M  V30 67 1 34 63
M  V30 68 1 35 64
M  V30 69 1 38 65
M  V30 70 1 39 66
M  V30 71 1 41 67
M  V30 72 1 41 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 1 6 8 9 10 12 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
164908

>  <DATABASE_ID>
DB01792

>  <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H]1O

$$$$
DB02512
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 P 5.1572 -0.7355 -0.3268 0
M  V30 2 O 4.797 -0.3756 -1.7265 0
M  V30 3 O 4.248 -0.1003 0.8288 0
M  V30 4 O 5.1286 -2.2956 0.005 0
M  V30 5 O 6.6398 -0.3433 0.1101 0
M  V30 6 C 2.9115 0.2203 0.4902 0
M  V30 7 C 2.1203 -0.9285 -0.1428 0
M  V30 8 O 2.5792 -2.0806 -0.1857 0
M  V30 9 C 0.7767 -0.6007 -0.8124 0 CFG=1
M  V30 10 O 0.1778 -1.8339 -1.2299 0
M  V30 11 C -0.1795 0.1358 0.1386 0 CFG=1
M  V30 12 O 0.3207 1.4618 0.3792 0
M  V30 13 C -1.601 0.2675 -0.4396 0 CFG=2
M  V30 14 O -1.5454 1.2233 -1.5192 0
M  V30 15 C -2.5935 0.7871 0.6048 0
M  V30 16 O -3.8734 0.8874 -0.0143 0
M  V30 17 P -5.1331 0.9608 0.9694 0
M  V30 18 O -5.1182 2.0263 2.0063 0
M  V30 19 O -5.2793 -0.5202 1.5406 0
M  V30 20 O -6.3708 1.0513 -0.0316 0
M  V30 21 H 4.2089 -2.6314 -0.1056 0
M  V30 22 H 7.2918 -0.6991 -0.5177 0
M  V30 23 H 2.9257 1.0689 -0.2002 0
M  V30 24 H 2.4111 0.5131 1.4166 0
M  V30 25 H 0.9951 -0.0038 -1.7048 0
M  V30 26 H 0.906 -2.4105 -1.5367 0
M  V30 27 H -0.2181 -0.3934 1.0981 0
M  V30 28 H -0.0276 2.0053 -0.363 0
M  V30 29 H -1.9699 -0.678 -0.8505 0
M  V30 30 H -2.4693 1.3064 -1.8302 0
M  V30 31 H -2.3172 1.7877 0.953 0
M  V30 32 H -2.6413 0.1054 1.4605 0
M  V30 33 H -6.026 -0.5836 2.1625 0
M  V30 34 H -6.5135 1.9659 -0.3355 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 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 9 25
M  V30 25 1 10 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 13 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 19 33
M  V30 33 1 20 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
189150

>  <DATABASE_ID>
DB02512

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

$$$$
DB02164
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 S 2.8653 -3.7671 -2.4556 0
M  V30 2 O 3.3202 -3.5304 -3.8138 0
M  V30 3 O 2.1161 -4.9883 -2.1944 0
M  V30 4 O 3.7804 -3.3819 -1.3922 0 CHG=-1
M  V30 5 N 1.6386 -2.5756 -2.316 0 CHG=1
M  V30 6 C 0.4091 -2.9233 -2.3987 0
M  V30 7 C 1.98 -1.1964 -1.8918 0
M  V30 8 C -0.6218 -2.219 -1.5765 0
M  V30 9 C -0.0885 -4.0378 -3.2597 0
M  V30 10 C 0.9805 -0.4256 -1.2532 0
M  V30 11 C 3.2279 -0.6279 -2.1972 0
M  V30 12 N -1.7585 -2.8135 -1.3765 0
M  V30 13 N -0.3081 -0.9722 -1.0508 0
M  V30 14 O 0.3575 -4.2164 -4.3783 0
M  V30 15 N -1.1844 -4.6515 -2.7448 0
M  V30 16 C 1.3183 0.8869 -0.8731 0
M  V30 17 C 3.5433 0.6844 -1.8189 0
M  V30 18 C -2.0386 -4.0677 -1.8537 0
M  V30 19 C -1.2354 -0.3419 -0.0848 0
M  V30 20 C 2.5852 1.4428 -1.1309 0
M  V30 21 C 4.9086 1.2339 -2.1366 0
M  V30 22 O -3.0694 -4.6557 -1.547 0
M  V30 23 C -0.8183 -0.6438 1.3712 0 CFG=2
M  V30 24 C 2.8736 2.854 -0.6891 0
M  V30 25 O -0.6305 -2.0634 1.5385 0
M  V30 26 C -1.8384 -0.1609 2.4271 0 CFG=2
M  V30 27 O -2.9753 -1.0409 2.4329 0
M  V30 28 C -2.2777 1.307 2.2793 0 CFG=2
M  V30 29 O -1.1359 2.1128 1.9779 0
M  V30 30 C -2.9817 1.7987 3.5542 0
M  V30 31 O -3.6409 3.0307 3.2813 0
M  V30 32 P -2.9938 4.375 3.8524 0
M  V30 33 O -2.7546 4.4571 5.3155 0
M  V30 34 O -3.9409 5.5142 3.2676 0
M  V30 35 O -1.6833 4.5568 2.9533 0
M  V30 36 H 3.9855 -1.2001 -2.7333 0
M  V30 37 H -1.5064 -5.5028 -3.1814 0
M  V30 38 H 0.597 1.5245 -0.367 0
M  V30 39 H -1.3249 0.7316 -0.2756 0
M  V30 40 H -2.2484 -0.7282 -0.2504 0
M  V30 41 H 4.8239 2.1832 -2.6751 0
M  V30 42 H 5.4799 0.5503 -2.7736 0
M  V30 43 H 5.4777 1.3862 -1.2141 0
M  V30 44 H 0.1525 -0.179 1.5738 0
M  V30 45 H 2.9746 3.5085 -1.5606 0
M  V30 46 H 2.0687 3.252 -0.0617 0
M  V30 47 H 3.7927 2.89 -0.0956 0
M  V30 48 H -1.4758 -2.4182 1.8842 0
M  V30 49 H -1.3616 -0.2966 3.4063 0
M  V30 50 H -3.5077 -0.8984 1.6298 0
M  V30 51 H -2.9736 1.4095 1.438 0
M  V30 52 H -1.3794 3.0544 2.1284 0
M  V30 53 H -2.264 1.9264 4.3721 0
M  V30 54 H -3.7508 1.09 3.8756 0
M  V30 55 H -4.761 5.5994 3.7884 0
M  V30 56 H -1.1993 5.3578 3.2359 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 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 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 10 13
M  V30 36 1 15 18
M  V30 37 1 17 20
M  V30 38 1 11 36
M  V30 39 1 15 37
M  V30 40 1 16 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 21 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 27 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 30 53
M  V30 56 1 30 54
M  V30 57 1 34 55
M  V30 58 1 35 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 23 26 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288230

>  <DATABASE_ID>
DB02164

>  <SMILES>
[H]N1C(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=C(C=C(C)C(C)=C3)[N+](=C2C1=O)S([O-])(=O)=O

$$$$
DB01812
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 P -2.0584 -2.0584 -1.976 0
M  V30 2 O -2.795 -1.0646 -1.1517 0
M  V30 3 O -0.5163 -2.3005 -1.6141 0
M  V30 4 O -2.6559 -3.536 -1.9188 0
M  V30 5 O -2.0234 -1.7794 -3.5426 0
M  V30 6 C 0.1085 -1.3508 -0.7736 0 CFG=1
M  V30 7 C -0.0126 -1.7144 0.6956 0 CFG=1
M  V30 8 C 1.6195 -1.3483 -0.9496 0 CFG=2
M  V30 9 O 0.2012 -3.1271 0.8653 0
M  V30 10 C 1.1556 -0.9212 1.303 0 CFG=1
M  V30 11 O 2.1453 -0.7474 0.2509 0
M  V30 12 C 2.1038 -0.598 -2.1905 0
M  V30 13 N 0.7657 0.3829 1.8081 0
M  V30 14 O 1.609 0.7328 -2.208 0
M  V30 15 C 0.0054 0.5854 2.9284 0
M  V30 16 C 1.0739 1.6144 1.2944 0
M  V30 17 P 0.6425 1.1844 -3.3962 0
M  V30 18 N -0.5137 -0.3453 3.7446 0
M  V30 19 C -0.1231 1.9601 3.0323 0
M  V30 20 N 0.5445 2.5917 2.0029 0
M  V30 21 O -0.5276 0.2908 -3.6561 0
M  V30 22 O 1.6011 1.3647 -4.6544 0
M  V30 23 O 0.2485 2.6833 -3.043 0
M  V30 24 C -1.2126 0.232 4.7436 0
M  V30 25 C -0.8773 2.4423 4.1154 0
M  V30 26 N -1.4209 1.5472 4.9725 0
M  V30 27 N -1.0899 3.7821 4.346 0
M  V30 28 H -3.6057 -3.5327 -2.1348 0
M  V30 29 H -1.6033 -0.902 -3.7231 0
M  V30 30 H -0.3019 -0.3477 -0.9375 0
M  V30 31 H -0.9946 -1.4831 1.1176 0
M  V30 32 H 2.0094 -2.3731 -1.0032 0
M  V30 33 H -0.4007 -3.5827 0.245 0
M  V30 34 H 1.6419 -1.4576 2.1256 0
M  V30 35 H 1.8037 -1.131 -3.0992 0
M  V30 36 H 3.1964 -0.5308 -2.1803 0
M  V30 37 H 1.6845 1.7465 0.4088 0
M  V30 38 H 1.7254 0.5481 -5.1693 0
M  V30 39 H -0.4373 3.0474 -3.6288 0
M  V30 40 H -1.6688 -0.4476 5.4579 0
M  V30 41 H -0.686 4.4578 3.7134 0
M  V30 42 H -1.6404 4.0486 5.1456 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 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 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 2 17 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 2 24 26
M  V30 26 1 25 27
M  V30 27 1 10 11
M  V30 28 1 19 20
M  V30 29 1 25 26
M  V30 30 1 4 28
M  V30 31 1 5 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 12 35
M  V30 38 1 12 36
M  V30 39 1 16 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 43 1 27 41
M  V30 44 1 27 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
159296

>  <DATABASE_ID>
DB01812

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

$$$$
DB02098
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 P -2.1408 -2.5529 1.8112 0
M  V30 2 O -3.2963 -1.677 2.1396 0
M  V30 3 O -1.4711 -2.3482 0.3689 0
M  V30 4 O -0.9289 -2.434 2.8377 0
M  V30 5 O -2.4753 -4.1092 1.8624 0
M  V30 6 C -1.007 -1.0343 0.0492 0 CFG=1
M  V30 7 C 0.4666 -0.8695 0.4435 0 CFG=1
M  V30 8 C -0.9594 -0.8833 -1.461 0 CFG=2
M  V30 9 O 1.2741 -1.108 -0.73 0
M  V30 10 N 0.758 0.4448 0.9841 0
M  V30 11 O -2.0401 -1.5324 -2.1162 0
M  V30 12 C 0.392 -1.497 -1.8014 0 CFG=2
M  V30 13 C 0.306 0.9007 2.1967 0
M  V30 14 C 1.4898 1.4472 0.4093 0
M  V30 15 C 0.955 -1.0417 -3.1456 0
M  V30 16 N -0.461 0.244 3.0913 0
M  V30 17 C 0.7919 2.1955 2.2894 0
M  V30 18 N 1.5301 2.5216 1.1706 0
M  V30 19 O 1.0319 0.3776 -3.1885 0
M  V30 20 C -0.7269 1.0473 4.1534 0
M  V30 21 C 0.4564 2.9161 3.4474 0
M  V30 22 P 1.4789 1.0663 -4.5595 0
M  V30 23 N -0.317 2.3127 4.3785 0
M  V30 24 N 0.8696 4.2077 3.6751 0
M  V30 25 O 1.6226 2.5475 -4.5354 0
M  V30 26 O 0.4141 0.5749 -5.6406 0
M  V30 27 O 2.8115 0.3178 -5.0133 0
M  V30 28 H -0.7983 -1.5056 3.1376 0
M  V30 29 H -3.0318 -4.3264 2.6314 0
M  V30 30 H -1.6879 -0.3019 0.4952 0
M  V30 31 H 0.7893 -1.5966 1.195 0
M  V30 32 H -0.9857 0.1818 -1.7168 0
M  V30 33 H -2.2445 -2.3381 -1.6006 0
M  V30 34 H 0.3325 -2.5929 -1.8037 0
M  V30 35 H 1.9683 1.3468 -0.5583 0
M  V30 36 H 0.318 -1.4007 -3.96 0
M  V30 37 H 1.9649 -1.4441 -3.2739 0
M  V30 38 H -1.3544 0.6168 4.9306 0
M  V30 39 H 1.4411 4.6702 2.982 0
M  V30 40 H 0.582 4.6629 4.5262 0
M  V30 41 H -0.3365 1.1954 -5.6928 0
M  V30 42 H 3.3206 0.8735 -5.6308 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 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 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 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 9 12
M  V30 28 1 17 18
M  V30 29 1 21 23
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 8 32
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 15 37
M  V30 40 1 20 38
M  V30 41 1 24 39
M  V30 42 1 24 40
M  V30 43 1 26 41
M  V30 44 1 27 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
440141

>  <DATABASE_ID>
DB02098

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

$$$$
DB02480
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 Br -0.4993 1.2486 -4.1666 0
M  V30 2 C 0.7553 0.6628 -2.7872 0
M  V30 3 C 1.0141 1.7303 -1.7117 0 CFG=1
M  V30 4 O 1.675 2.8475 -2.3374 0
M  V30 5 C -0.2528 2.278 -1.0104 0
M  V30 6 C 2.0257 1.1618 -0.7039 0
M  V30 7 C -1.2103 1.2426 -0.4302 0
M  V30 8 O -0.5941 0.5555 0.6421 0
M  V30 9 P -1.228 -0.8639 1.0558 0 CFG=2
M  V30 10 O -2.7054 -0.8653 1.2512 0
M  V30 11 O -0.3338 -1.3093 2.2875 0
M  V30 12 O -0.7179 -1.8141 -0.1309 0
M  V30 13 P -0.4354 -2.7162 2.997 0
M  V30 14 O 0.6865 -3.0986 3.8973 0
M  V30 15 O -0.6535 -3.769 1.8084 0
M  V30 16 O -1.8481 -2.7439 3.7286 0
M  V30 17 H 0.3429 -0.2606 -2.3722 0
M  V30 18 H 1.6718 0.4268 -3.338 0
M  V30 19 H 1.8524 3.5161 -1.6531 0
M  V30 20 H 0.0659 2.9541 -0.2048 0
M  V30 21 H -0.8074 2.9181 -1.7081 0
M  V30 22 H 1.6935 0.2165 -0.2663 0
M  V30 23 H 2.2166 1.8745 0.1063 0
M  V30 24 H 2.9934 0.9837 -1.1882 0
M  V30 25 H -1.5485 0.5386 -1.1961 0
M  V30 26 H -2.0967 1.7515 -0.0361 0
M  V30 27 H -0.983 -2.7422 0.0452 0
M  V30 28 H -0.48 -4.6721 2.1432 0
M  V30 29 H -1.8083 -2.3689 4.6284 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 1 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 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 2 17
M  V30 17 1 2 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 5 21
M  V30 21 1 6 22
M  V30 22 1 6 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 7 26
M  V30 26 1 12 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=(2 3 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754158

>  <DATABASE_ID>
DB02480

>  <SMILES>
C[C@@](O)(CBr)CCOP(O)(=O)OP(O)(O)=O

$$$$
DB02270
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 1.3328 0.0 1.4162 0
M  V30 2 P 1.7793 -1.8541 0.5947 0 CFG=2
M  V30 3 C 0.2351 0.7422 0.1785 0
M  V30 4 O 2.1968 -1.7409 -0.8374 0
M  V30 5 O 0.5594 -2.857 0.821 0
M  V30 6 O 2.925 -2.5661 1.4715 0
M  V30 7 C -0.2533 2.11 0.6527 0
M  V30 8 P 0.465 -4.2473 0.0726 0
M  V30 9 C -1.2868 2.7446 -0.2987 0
M  V30 10 O -0.0923 -4.266 -1.3047 0
M  V30 11 O -0.3775 -5.1569 1.0799 0
M  V30 12 O 1.9197 -4.9006 0.2094 0
M  V30 13 C -0.7047 3.0378 -1.6822 0
M  V30 14 C -1.8335 4.036 0.315 0
M  V30 15 H -0.6111 0.0676 0.0151 0
M  V30 16 H 0.7921 0.8274 -0.7583 0
M  V30 17 H 3.216 -3.3987 1.0452 0
M  V30 18 H 0.6001 2.7907 0.7703 0
M  V30 19 H -0.7161 2.0055 1.6434 0
M  V30 20 H -2.1268 2.049 -0.42 0
M  V30 21 H -1.3369 -5.0498 0.9402 0
M  V30 22 H 1.953 -5.7404 -0.2898 0
M  V30 23 H -0.4226 2.1161 -2.1996 0
M  V30 24 H 0.1823 3.6763 -1.6125 0
M  V30 25 H -1.4403 3.5496 -2.3122 0
M  V30 26 H -2.2943 3.8399 1.2889 0
M  V30 27 H -1.0386 4.7758 0.4584 0
M  V30 28 H -2.5983 4.4808 -0.3304 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 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 3 15
M  V30 15 1 3 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 9 20
M  V30 20 1 11 21
M  V30 21 1 12 22
M  V30 22 1 13 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288123

>  <DATABASE_ID>
DB02270

>  <SMILES>
CC(C)CCS[P@](O)(=O)OP(O)(O)=O

$$$$
DB01799
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 1.9496 -1.2994 -1.3806 0 CFG=2
M  V30 2 O 1.551 -2.734 -1.5119 0
M  V30 3 O 3.4829 -1.0411 -1.083 0
M  V30 4 O 1.0974 -0.444 -0.3296 0
M  V30 5 O 1.7065 -0.5392 -2.771 0
M  V30 6 P 4.0639 0.2561 -0.3958 0
M  V30 7 C -0.3137 -0.5628 -0.3842 0
M  V30 8 O 3.6839 1.5846 -0.9472 0
M  V30 9 O 5.6467 0.0273 -0.454 0
M  V30 10 O 3.7971 0.0896 1.1674 0
M  V30 11 C -0.9161 0.432 0.6021 0
M  V30 12 C -2.4521 0.4916 0.5665 0 CFG=1
M  V30 13 C -3.0943 -0.8312 1.0051 0
M  V30 14 C -2.9422 1.6476 1.4475 0
M  V30 15 O -4.5129 -0.7516 0.9423 0
M  V30 16 H 1.664 -1.1848 -3.5008 0
M  V30 17 H -0.6587 -0.35 -1.4013 0
M  V30 18 H -0.5854 -1.5896 -0.1236 0
M  V30 19 H 6.0214 0.3765 -1.2829 0
M  V30 20 H 4.0522 0.8923 1.656 0
M  V30 21 H -0.505 1.4264 0.3819 0
M  V30 22 H -0.5674 0.1922 1.6152 0
M  V30 23 H -2.7761 0.7125 -0.4589 0
M  V30 24 H -2.8164 -1.0796 2.0347 0
M  V30 25 H -2.7858 -1.6611 0.3633 0
M  V30 26 H -4.0291 1.763 1.3834 0
M  V30 27 H -2.6791 1.4835 2.498 0
M  V30 28 H -2.4936 2.5951 1.1302 0
M  V30 29 H -4.7576 -0.5404 0.0253 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 12 13
M  V30 13 1 12 14
M  V30 14 1 13 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 10 20
M  V30 20 1 11 21
M  V30 21 1 11 22
M  V30 22 1 12 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 28 1 15 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288154

>  <DATABASE_ID>
DB01799

>  <SMILES>
C[C@H](CO)CCO[P@](O)(=O)OP(O)(O)=O

$$$$
DB02508
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 P 1.3811 -1.7063 -0.8935 0 CFG=2
M  V30 2 O 1.7952 -1.1977 -2.2323 0
M  V30 3 O -0.0217 -2.4503 -0.8212 0
M  V30 4 O 1.288 -0.603 0.2713 0
M  V30 5 O 2.3869 -2.7863 -0.2703 0
M  V30 6 P -0.4388 -3.5309 -1.8978 0
M  V30 7 C 0.5633 0.5791 -0.0276 0
M  V30 8 O -1.003 -3.0555 -3.1879 0
M  V30 9 O -1.4513 -4.4781 -1.1036 0
M  V30 10 O 0.8318 -4.4921 -2.0448 0
M  V30 11 C 0.4809 1.4276 1.2366 0
M  V30 12 C -0.1832 2.7972 1.0212 0
M  V30 13 C -0.0909 3.627 2.3041 0
M  V30 14 C -1.6452 2.6744 0.5894 0
M  V30 15 H 2.5348 -3.5242 -0.8942 0
M  V30 16 H 1.0837 1.124 -0.8219 0
M  V30 17 H -0.4345 0.3022 -0.3809 0
M  V30 18 H -2.3604 -4.1254 -1.1244 0
M  V30 19 H 0.6612 -5.1645 -2.7334 0
M  V30 20 H -0.0506 0.8636 2.0144 0
M  V30 21 H 1.4979 1.5707 1.6255 0
M  V30 22 H 0.363 3.3333 0.2347 0
M  V30 23 H 0.9529 3.7618 2.6065 0
M  V30 24 H -0.6239 3.1432 3.1299 0
M  V30 25 H -0.5252 4.6217 2.1568 0
M  V30 26 H -1.7326 2.1936 -0.3894 0
M  V30 27 H -2.2245 2.0884 1.3111 0
M  V30 28 H -2.1099 3.663 0.5068 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 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 12 22
M  V30 22 1 13 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448400

>  <DATABASE_ID>
DB02508

>  <SMILES>
CC(C)CCO[P@](O)(=O)OP(O)(O)=O

$$$$
DB01798
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 -0.3315 -0.4973 1.3266 0 CFG=2
M  V30 2 O -0.3058 -0.0179 2.7425 0
M  V30 3 O 0.7041 -1.6433 0.9793 0
M  V30 4 O -0.1952 0.6425 0.2118 0
M  V30 5 O -1.752 -1.1702 1.011 0
M  V30 6 P 1.2441 -1.9644 -0.4687 0
M  V30 7 C -1.0091 1.792 0.3535 0
M  V30 8 O 0.2623 -2.1604 -1.5691 0
M  V30 9 O 2.1436 -3.2695 -0.2469 0
M  V30 10 O 2.3694 -0.8772 -0.7759 0
M  V30 11 C -0.7973 2.6873 -0.8493 0
M  V30 12 H -2.2207 -1.3601 1.845 0
M  V30 13 H -0.7318 2.3216 1.2702 0
M  V30 14 H -2.0602 1.494 0.4201 0
M  V30 15 H 1.6097 -4.0803 -0.3298 0
M  V30 16 H 2.6842 -0.9468 -1.6944 0
M  V30 17 H -1.0554 2.1591 -1.773 0
M  V30 18 H 0.2548 2.9787 -0.9327 0
M  V30 19 H -1.4092 3.5908 -0.7763 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 5 12
M  V30 12 1 7 13
M  V30 13 1 7 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 11 19
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
>  <Molecule Name>
448674

>  <DATABASE_ID>
DB01798

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

$$$$
DB01785
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 0.2444 1.1412 -1.6307 0 CFG=2
M  V30 2 O 0.9349 2.3121 -1.0166 0
M  V30 3 O -1.3212 1.282 -1.8551 0
M  V30 4 O 0.3821 -0.2381 -0.8206 0
M  V30 5 O 0.7883 0.7448 -3.0841 0
M  V30 6 P -1.9969 2.4063 -2.7344 0
M  V30 7 C 0.1195 -0.1693 0.5675 0
M  V30 8 O -3.4136 2.1812 -3.1342 0
M  V30 9 O -1.0316 2.6135 -3.9947 0
M  V30 10 O -1.8075 3.7696 -1.9349 0
M  V30 11 C 0.1326 -1.5675 1.1015 0
M  V30 12 C 0.8117 -2.0546 2.1593 0
M  V30 13 C 1.7123 -1.2545 3.0594 0
M  V30 14 C 0.7098 -3.5124 2.5276 0
M  V30 15 H 0.735 1.5114 -3.6908 0
M  V30 16 H -0.8712 0.2682 0.7295 0
M  V30 17 H 0.8676 0.4742 1.0339 0
M  V30 18 H -1.5179 3.0789 -4.7044 0
M  V30 19 H -2.5612 3.9581 -1.345 0
M  V30 20 H -0.493 -2.254 0.5313 0
M  V30 21 H 1.7201 -0.1867 2.8322 0
M  V30 22 H 1.3891 -1.3575 4.1009 0
M  V30 23 H 2.7417 -1.6192 2.9811 0
M  V30 24 H 1.6984 -3.9817 2.4925 0
M  V30 25 H 0.0539 -4.0686 1.8497 0
M  V30 26 H 0.3085 -3.6203 3.5407 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 2 11 12
M  V30 12 1 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 13 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
>  <Molecule Name>
647

>  <DATABASE_ID>
DB01785

>  <SMILES>
CC(C)=CCO[P@](O)(=O)OP(O)(O)=O

$$$$
DB02423
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 S 0.7228 -1.1748 -2.622 0
M  V30 2 P -0.4447 -0.6183 -1.1871 0 CFG=2
M  V30 3 O 0.3224 -0.5188 0.2182 0
M  V30 4 O -1.3436 -1.9242 -0.8822 0
M  V30 5 O -1.3691 0.5663 -1.3071 0 CHG=-1
M  V30 6 P 0.5828 0.9297 0.8247 0
M  V30 7 O 1.6805 1.752 0.2382 0
M  V30 8 O 0.8856 0.577 2.3647 0
M  V30 9 O -0.8588 1.6159 0.9175 0
M  V30 10 H -0.9543 -2.6427 -1.4138 0
M  V30 11 H 1.8335 0.3858 2.4569 0
M  V30 12 H -1.2902 1.5054 0.0183 0
M  V30 END ATOM
M  V30 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 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 4 10
M  V30 10 1 8 11
M  V30 11 1 9 12
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
>  <Molecule Name>
5289158

>  <DATABASE_ID>
DB02423

>  <SMILES>
OP(O)(=O)OP(O)([O-])=S

$$$$
DB01960
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 -3.0208 -0.4894 3.5113 0 CFG=2
M  V30 2 O -3.794 0.3235 4.4914 0
M  V30 3 O -1.4974 -0.7474 3.8595 0
M  V30 4 O -3.0551 0.0392 1.998 0
M  V30 5 O -3.6285 -1.9705 3.3981 0
M  V30 6 P -0.3999 0.3895 3.8288 0
M  V30 7 C -2.5822 -0.8146 0.9627 0
M  V30 8 O -0.6323 1.6365 4.5995 0
M  V30 9 O -0.0548 0.6159 2.2901 0
M  V30 10 O 0.9369 -0.3665 4.2856 0
M  V30 11 C -2.3265 0.0238 -0.2839 0 CFG=1
M  V30 12 O -1.2144 0.9278 -0.0826 0
M  V30 13 C -1.9329 -0.8143 -1.4895 0 CFG=1
M  V30 14 C -0.7004 1.2372 -1.4043 0 CFG=2
M  V30 15 O -3.0305 -1.4692 -2.117 0
M  V30 16 C -1.353 0.2515 -2.4006 0 CFG=2
M  V30 17 N 0.7401 1.1642 -1.4494 0
M  V30 18 O -2.4081 0.8945 -3.1371 0
M  V30 19 C 1.6075 0.2781 -0.8145 0
M  V30 20 C 1.4152 1.7754 -2.6168 0
M  V30 21 N 1.4926 -0.4257 0.337 0
M  V30 22 C 2.7468 0.2128 -1.5242 0
M  V30 23 N 2.6794 1.0518 -2.6326 0
M  V30 24 C 2.5316 -1.1843 0.7764 0
M  V30 25 C 3.8556 -0.675 -1.0485 0
M  V30 26 C 3.7312 1.3596 -3.5606 0
M  V30 27 N 3.6524 -1.353 0.1463 0
M  V30 28 N 2.3138 -1.7892 1.9634 0
M  V30 29 O 4.8926 -0.773 -1.7002 0
M  V30 30 H -4.1604 -2.1671 4.1937 0
M  V30 31 H -1.6627 -1.3115 1.2881 0
M  V30 32 H -3.3472 -1.5719 0.7651 0
M  V30 33 H -0.6359 1.2643 1.8262 0
M  V30 34 H 1.5537 0.2722 4.6951 0
M  V30 35 H -3.216 0.6343 -0.4904 0
M  V30 36 H -1.157 -1.5462 -1.234 0
M  V30 37 H -1.0145 2.2649 -1.6236 0
M  V30 38 H -3.198 -2.3022 -1.6395 0
M  V30 39 H -0.6662 -0.1696 -3.1408 0
M  V30 40 H -3.0344 0.1732 -3.3595 0
M  V30 41 H 1.569 2.8468 -2.4485 0
M  V30 42 H 0.8624 1.6135 -3.548 0
M  V30 43 H 0.747 -0.1542 0.9684 0
M  V30 44 H 4.5414 1.899 -3.0596 0
M  V30 45 H 4.1387 0.4461 -4.0049 0
M  V30 46 H 3.3627 1.9874 -4.3788 0
M  V30 47 H 1.631 -1.444 2.6287 0
M  V30 48 H 3.0614 -2.3647 2.3287 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 1 20 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 24 28
M  V30 28 2 25 29
M  V30 29 1 14 16
M  V30 30 1 22 23
M  V30 31 1 25 27
M  V30 32 1 5 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 11 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 18 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 26 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 49 1 28 47
M  V30 50 1 28 48
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
>  <Molecule Name>
147071

>  <DATABASE_ID>
DB01960

>  <SMILES>
CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

$$$$
DB02410
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 S 0.4902 -0.4902 3.1079 0
M  V30 2 C 1.2838 -1.2093 1.7693 0
M  V30 3 C 0.6642 1.0859 2.4577 0
M  V30 4 N 1.718 -0.2773 0.9171 0 CHG=1
M  V30 5 C 1.4883 -2.6483 1.6937 0
M  V30 6 C 1.4137 1.0357 1.2947 0
M  V30 7 C 0.0356 2.2601 3.1619 0
M  V30 8 C 2.4762 -0.6198 -0.3138 0
M  V30 9 O 2.4353 -3.1278 1.0732 0
M  V30 10 C 0.5251 -3.5606 2.4151 0
M  V30 11 C 1.8695 2.1767 0.4576 0
M  V30 12 C -1.1559 2.8367 2.3901 0
M  V30 13 C 1.6091 -1.2009 -1.3874 0
M  V30 14 O -2.2923 1.9956 2.4681 0
M  V30 15 C 2.03 -2.2312 -2.2065 0
M  V30 16 C 0.3516 -0.7095 -1.6834 0
M  V30 17 P -2.722 1.0657 1.2356 0 CFG=2
M  V30 18 N 1.2425 -2.7805 -3.1402 0
M  V30 19 N 3.2779 -2.8047 -2.1102 0
M  V30 20 N -0.4587 -1.2148 -2.6294 0
M  V30 21 O -1.6819 0.0957 0.7722 0
M  V30 22 O -3.3577 1.9843 0.1124 0
M  V30 23 O -3.9981 0.3022 1.8282 0
M  V30 24 C 0.0171 -2.2619 -3.3177 0
M  V30 25 P -2.5256 2.9346 -0.8378 0
M  V30 26 C -0.844 -2.8524 -4.3891 0
M  V30 27 O -1.121 2.5491 -1.1537 0
M  V30 28 O -2.673 4.3816 -0.1851 0
M  V30 29 O -3.4682 3.0928 -2.1135 0
M  V30 30 H -0.2883 1.974 4.17 0
M  V30 31 H 0.7987 3.0391 3.2786 0
M  V30 32 H 3.3055 -1.2733 -0.0262 0
M  V30 33 H 2.9638 0.2707 -0.7221 0
M  V30 34 H 0.6728 -4.5878 2.0675 0
M  V30 35 H 0.7088 -3.5285 3.4921 0
M  V30 36 H -0.5077 -3.2783 2.193 0
M  V30 37 H 1.4926 3.1313 0.8368 0
M  V30 38 H 1.5237 2.0763 -0.5743 0
M  V30 39 H 2.9624 2.2382 0.4617 0
M  V30 40 H -0.8877 3.0369 1.3532 0
M  V30 41 H -1.4399 3.7936 2.8406 0
M  V30 42 H -0.0751 0.1394 -1.1601 0
M  V30 43 H 3.3614 -3.6127 -2.7241 0
M  V30 44 H 4.1113 -2.2399 -2.0625 0
M  V30 45 H -4.217 -0.5117 1.3405 0
M  V30 46 H -0.6387 -3.9212 -4.5019 0
M  V30 47 H -0.6437 -2.3515 -5.3406 0
M  V30 48 H -1.9032 -2.7311 -4.1422 0
M  V30 49 H -2.5183 5.0912 -0.837 0
M  V30 50 H -3.3934 2.3544 -2.7472 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 5 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 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 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 2 18 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 25 29
M  V30 29 1 4 6
M  V30 30 1 20 24
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 8 33
M  V30 35 1 10 34
M  V30 36 1 10 35
M  V30 37 1 10 36
M  V30 38 1 11 37
M  V30 39 1 11 38
M  V30 40 1 11 39
M  V30 41 1 12 40
M  V30 42 1 12 41
M  V30 43 1 16 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 23 45
M  V30 47 1 26 46
M  V30 48 1 26 47
M  V30 49 1 26 48
M  V30 50 1 28 49
M  V30 51 1 29 50
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
>  <Molecule Name>
4369479

>  <DATABASE_ID>
DB02410

>  <SMILES>
CC(=O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

$$$$
DB01763
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 S -3.5547 -3.2237 -6.2892 0
M  V30 2 C -3.1665 -2.8954 -4.6974 0
M  V30 3 N -4.1255 -3.0249 -3.7298 0
M  V30 4 C -1.8239 -2.482 -4.2323 0
M  V30 5 C -1.3064 -3.0613 -3.0773 0
M  V30 6 C -1.0698 -1.5242 -4.9056 0
M  V30 7 N -0.1071 -2.6776 -2.573 0 CHG=1
M  V30 8 C 0.1686 -1.1553 -4.3933 0
M  V30 9 C 0.6284 -1.7416 -3.2175 0
M  V30 10 C 0.3925 -3.2744 -1.3037 0 CFG=2
M  V30 11 O -0.5968 -4.1108 -0.6875 0
M  V30 12 C 0.8588 -2.2398 -0.276 0 CFG=2
M  V30 13 C -0.6294 -3.8368 0.7279 0 CFG=1
M  V30 14 O 2.2519 -1.9193 -0.4342 0
M  V30 15 C 0.5689 -2.9424 1.0392 0 CFG=1
M  V30 16 C -1.9906 -3.247 1.1222 0
M  V30 17 O 1.7169 -3.7535 1.3525 0
M  V30 18 O -2.0819 -1.8642 0.847 0
M  V30 19 P -2.7564 -1.3347 -0.526 0 CFG=1
M  V30 20 O -3.5659 -2.4343 -1.161 0
M  V30 21 O -3.7059 -0.2112 0.081 0
M  V30 22 O -1.631 -0.7163 -1.3083 0 CHG=-1
M  V30 23 P -3.9555 1.2109 -0.5658 0 CFG=2
M  V30 24 O -4.1419 1.3104 -2.0445 0
M  V30 25 O -2.8979 2.2309 0.0883 0
M  V30 26 O -5.3112 1.6689 0.1755 0
M  V30 27 C -1.5339 2.0574 -0.2646 0
M  V30 28 C -0.7006 3.2058 0.2969 0 CFG=1
M  V30 29 O -0.6461 3.1102 1.7431 0
M  V30 30 C 0.7443 3.1507 -0.1969 0 CFG=1
M  V30 31 C 0.7406 3.1641 2.1629 0 CFG=2
M  V30 32 O 0.9444 3.8705 -1.4067 0
M  V30 33 C 1.4995 3.7566 0.9711 0 CFG=2
M  V30 34 N 1.0937 1.8383 2.6358 0
M  V30 35 O 1.3138 5.1835 0.9159 0
M  V30 36 C 2.1775 1.0638 2.3247 0
M  V30 37 C 0.352 1.1359 3.5608 0
M  V30 38 P 2.3384 6.0654 1.7722 0
M  V30 39 N 3.1701 1.3216 1.4594 0
M  V30 40 C 2.0338 -0.0808 3.0934 0
M  V30 41 N 0.8951 -0.0249 3.8614 0
M  V30 42 O 2.5169 5.6689 3.1936 0
M  V30 43 O 1.8041 7.5497 1.5578 0
M  V30 44 O 3.6721 6.0608 0.9031 0
M  V30 45 C 4.0484 0.3002 1.3993 0
M  V30 46 C 3.0174 -1.0728 2.952 0
M  V30 47 N 4.0254 -0.8676 2.0801 0
M  V30 48 N 2.9786 -2.2781 3.6346 0
M  V30 49 H -3.9821 -2.7856 -2.7294 0
M  V30 50 H -5.0728 -3.2817 -3.9745 0
M  V30 51 H -1.8664 -3.814 -2.5314 0
M  V30 52 H -1.453 -1.0358 -5.7986 0
M  V30 53 H 0.7581 -0.3875 -4.8871 0
M  V30 54 H 1.5791 -1.4533 -2.7813 0
M  V30 55 H 1.2222 -3.9226 -1.615 0
M  V30 56 H 0.3127 -1.3022 -0.3293 0
M  V30 57 H -0.5288 -4.8098 1.2226 0
M  V30 58 H 2.7267 -2.4102 0.2714 0
M  V30 59 H 0.3959 -2.26 1.8752 0
M  V30 60 H -2.1126 -3.3494 2.206 0
M  V30 61 H -2.809 -3.8009 0.6536 0
M  V30 62 H 2.0657 -3.4237 2.211 0
M  V30 63 H -6.0738 1.3922 -0.3624 0
M  V30 64 H -1.1882 1.1238 0.1859 0
M  V30 65 H -1.4458 2.0143 -1.3546 0
M  V30 66 H -1.1782 4.1627 0.0543 0
M  V30 67 H 1.0602 2.1143 -0.3609 0
M  V30 68 H 0.7794 3.8173 3.0398 0
M  V30 69 H 0.9567 4.8193 -1.1721 0
M  V30 70 H 2.5716 3.5626 0.933 0
M  V30 71 H -0.5744 1.5247 3.9687 0
M  V30 72 H 1.0387 7.7505 2.1272 0
M  V30 73 H 4.3783 6.5796 1.3284 0
M  V30 74 H 4.8799 0.4296 0.7118 0
M  V30 75 H 2.3482 -2.3155 4.4302 0
M  V30 76 H 3.8517 -2.7895 3.6577 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 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 2 36 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 2 40 46
M  V30 46 2 45 47
M  V30 47 1 46 48
M  V30 48 1 8 9
M  V30 49 1 13 15
M  V30 50 1 31 33
M  V30 51 1 40 41
M  V30 52 1 46 47
M  V30 53 1 3 49
M  V30 54 1 3 50
M  V30 55 1 5 51
M  V30 56 1 6 52
M  V30 57 1 8 53
M  V30 58 1 9 54
M  V30 59 1 10 55
M  V30 60 1 12 56
M  V30 61 1 13 57
M  V30 62 1 14 58
M  V30 63 1 15 59
M  V30 64 1 16 60
M  V30 65 1 16 61
M  V30 66 1 17 62
M  V30 67 1 26 63
M  V30 68 1 27 64
M  V30 69 1 27 65
M  V30 70 1 28 66
M  V30 71 1 30 67
M  V30 72 1 31 68
M  V30 73 1 32 69
M  V30 74 1 33 70
M  V30 75 1 37 71
M  V30 76 1 43 72
M  V30 77 1 44 73
M  V30 78 1 45 74
M  V30 79 1 48 75
M  V30 80 1 48 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 10 12 13 15 19 23 28 30 31 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289437

>  <DATABASE_ID>
DB01763

>  <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O

$$$$
DB02338
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 P -1.9691 1.3124 -2.7083 0 CFG=1
M  V30 2 O -1.7258 1.127 -4.1642 0
M  V30 3 O -1.2317 0.3343 -1.7007 0
M  V30 4 O -1.5763 2.7631 -2.1445 0
M  V30 5 O -3.5067 1.2161 -2.2683 0
M  V30 6 P -1.7609 -1.1287 -1.3889 0 CFG=1
M  V30 7 C -0.2199 3.1783 -2.2518 0
M  V30 8 O -2.1899 -1.9381 -2.5633 0
M  V30 9 O -0.5789 -1.7744 -0.5132 0
M  V30 10 O -2.9231 -0.8761 -0.3146 0
M  V30 11 C 0.2309 3.8035 -0.9285 0 CFG=1
M  V30 12 C -0.3054 -1.2531 0.7796 0
M  V30 13 O -0.5798 4.9695 -0.6432 0
M  V30 14 C 0.084 2.8504 0.2606 0 CFG=1
M  V30 15 C 1.0499 -1.7432 1.2889 0 CFG=1
M  V30 16 C -1.2253 4.7762 0.645 0 CFG=2
M  V30 17 O 1.2822 2.1271 0.5347 0
M  V30 18 C -0.3206 3.7856 1.3847 0 CFG=2
M  V30 19 O 1.025 -3.1739 1.4525 0
M  V30 20 C 2.2173 -1.4374 0.3566 0 CFG=1
M  V30 21 N -2.6039 4.4099 0.3804 0
M  V30 22 O 0.8752 4.4371 1.848 0
M  V30 23 C 2.3465 -3.683 1.1534 0 CFG=2
M  V30 24 O 2.7669 -0.1296 0.5248 0
M  V30 25 C 3.232 -2.4763 0.8004 0 CFG=2
M  V30 26 C -3.3029 3.3055 0.7861 0
M  V30 27 C -3.4516 5.1559 -0.4073 0
M  V30 28 P 0.7938 5.1076 3.3001 0
M  V30 29 N 2.3261 -4.6789 0.0563 0
M  V30 30 O 3.9323 -1.9839 1.9619 0
M  V30 31 N -2.8851 2.2959 1.5671 0
M  V30 32 C -4.5485 3.4281 0.1875 0
M  V30 33 N -4.6299 4.5886 -0.5506 0
M  V30 34 O -0.3453 6.0355 3.5228 0
M  V30 35 O 2.2319 5.7647 3.4787 0
M  V30 36 O 0.8584 3.8694 4.2977 0
M  V30 37 C 3.4128 -5.5471 -0.1041 0
M  V30 38 C 1.2758 -4.7802 -0.8503 0
M  V30 39 C -3.8478 1.3621 1.7153 0
M  V30 40 C -5.4669 2.3884 0.4103 0
M  V30 41 C 3.5063 -6.4642 -1.0858 0
M  V30 42 C 1.2563 -5.6525 -1.8687 0
M  V30 43 N -5.0872 1.3462 1.1815 0
M  V30 44 N -6.7325 2.3752 -0.1298 0
M  V30 45 C 4.7264 -7.3079 -1.1328 0
M  V30 46 C 2.3994 -6.6079 -2.0973 0
M  V30 47 O 5.661 -7.1826 -0.3494 0
M  V30 48 N 4.7776 -8.2528 -2.1084 0
M  V30 49 H -4.0618 1.8155 -2.8071 0
M  V30 50 H 0.427 2.3344 -2.5137 0
M  V30 51 H -0.1722 3.9199 -3.0552 0
M  V30 52 H -3.7357 -0.5354 -0.7462 0
M  V30 53 H 1.2673 4.1448 -1.0345 0
M  V30 54 H -0.3224 -0.1611 0.7492 0
M  V30 55 H -1.0954 -1.6002 1.4538 0
M  V30 56 H -0.7021 2.1148 0.0867 0
M  V30 57 H 1.2221 -1.3007 2.2785 0
M  V30 58 H -1.2549 5.7533 1.1364 0
M  V30 59 H 1.8478 2.7315 1.0632 0
M  V30 60 H -0.773 3.2674 2.232 0
M  V30 61 H 1.9589 -1.5918 -0.6964 0
M  V30 62 H 2.7008 -4.1691 2.0707 0
M  V30 63 H 2.0615 0.532 0.3548 0
M  V30 64 H 3.991 -2.6778 0.0387 0
M  V30 65 H -3.1426 6.0906 -0.8603 0
M  V30 66 H 4.0876 -1.0363 1.7653 0
M  V30 67 H 2.2901 6.6456 3.0655 0
M  V30 68 H 0.8099 4.1513 5.2295 0
M  V30 69 H 4.1983 -5.4237 0.6395 0
M  V30 70 H 0.4394 -4.1093 -0.6827 0
M  V30 71 H -3.5908 0.5052 2.3328 0
M  V30 72 H 0.4051 -5.6879 -2.5403 0
M  V30 73 H -7.0549 3.1828 -0.6441 0
M  V30 74 H -7.3536 1.6264 0.1331 0
M  V30 75 H 2.7964 -6.4318 -3.104 0
M  V30 76 H 2.0004 -7.6284 -2.0627 0
M  V30 77 H 4.0525 -8.4247 -2.7865 0
M  V30 78 H 5.609 -8.828 -2.14 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 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 29 38
M  V30 38 1 31 39
M  V30 39 2 32 40
M  V30 40 2 37 41
M  V30 41 2 38 42
M  V30 42 2 39 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 2 45 47
M  V30 47 1 45 48
M  V30 48 1 16 18
M  V30 49 1 23 25
M  V30 50 1 32 33
M  V30 51 1 40 43
M  V30 52 1 42 46
M  V30 53 1 5 49
M  V30 54 1 7 50
M  V30 55 1 7 51
M  V30 56 1 10 52
M  V30 57 1 11 53
M  V30 58 1 12 54
M  V30 59 1 12 55
M  V30 60 1 14 56
M  V30 61 1 15 57
M  V30 62 1 16 58
M  V30 63 1 17 59
M  V30 64 1 18 60
M  V30 65 1 20 61
M  V30 66 1 23 62
M  V30 67 1 24 63
M  V30 68 1 25 64
M  V30 69 1 27 65
M  V30 70 1 30 66
M  V30 71 1 35 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 42 72
M  V30 77 1 44 73
M  V30 78 1 44 74
M  V30 79 1 46 75
M  V30 80 1 46 76
M  V30 81 1 48 77
M  V30 82 1 48 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 14 15 16 18 20 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5884

>  <DATABASE_ID>
DB02338

>  <SMILES>
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

$$$$
DB01987
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8949 -1.8949 -1.6476 0
M  V30 2 C -2.1602 -1.7221 0.0375 0
M  V30 3 C -0.6834 -0.6886 -1.614 0
M  V30 4 C -1.501 -0.6033 0.516 0
M  V30 5 C -2.8748 -2.7839 0.8197 0
M  V30 6 N -0.6213 -0.092 -0.4323 0 CHG=1
M  V30 7 C -1.5364 -0.0549 1.8944 0
M  V30 8 C -1.8696 -3.8383 1.3046 0
M  V30 9 C 0.4472 0.8719 -0.1384 0
M  V30 10 O -0.8258 -3.2123 2.0482 0
M  V30 11 C 0.2782 2.1058 -0.9679 0
M  V30 12 P 0.6819 -3.4722 1.5071 0 CFG=1
M  V30 13 C 0.976 2.3458 -2.134 0
M  V30 14 C -0.6536 3.0674 -0.6283 0
M  V30 15 O 0.9472 -2.575 0.31 0
M  V30 16 O 1.5334 -2.8522 2.7199 0
M  V30 17 O 0.9303 -4.9473 1.433 0 CHG=-1
M  V30 18 N 0.7357 3.4096 -2.9101 0
M  V30 19 N 1.9218 1.4698 -2.6292 0
M  V30 20 N -0.905 4.1602 -1.3663 0
M  V30 21 P 2.4563 -1.5924 2.436 0
M  V30 22 C -0.1974 4.2868 -2.4994 0
M  V30 23 O 1.799 -0.2485 2.3616 0
M  V30 24 O 3.2768 -1.9629 1.1119 0
M  V30 25 O 3.5993 -1.7257 3.5471 0
M  V30 26 C -0.4303 5.5032 -3.339 0
M  V30 27 H -0.0506 -0.4658 -2.4629 0
M  V30 28 H -3.3699 -2.3274 1.6842 0
M  V30 29 H -3.6568 -3.2611 0.2184 0
M  V30 30 H -2.4613 -0.3401 2.406 0
M  V30 31 H -0.7042 -0.4323 2.4902 0
M  V30 32 H -1.5144 1.0383 1.8927 0
M  V30 33 H -1.464 -4.3947 0.4516 0
M  V30 34 H -2.3704 -4.5555 1.9626 0
M  V30 35 H 1.4127 0.3828 -0.3098 0
M  V30 36 H 0.4404 1.1707 0.9113 0
M  V30 37 H -1.2573 2.9909 0.2726 0
M  V30 38 H 2.276 1.7861 -3.53 0
M  V30 39 H 2.6464 1.1254 -2.011 0
M  V30 40 H 2.5939 -2.1891 0.4199 0
M  V30 41 H 4.0553 -2.5814 3.45 0
M  V30 42 H -0.2453 5.2833 -4.3948 0
M  V30 43 H 0.2435 6.3042 -3.0217 0
M  V30 44 H -1.4633 5.8497 -3.2371 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 4 6
M  V30 27 1 20 22
M  V30 28 1 3 27
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 9 36
M  V30 38 1 14 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 24 40
M  V30 42 1 25 41
M  V30 43 1 26 42
M  V30 44 1 26 43
M  V30 45 1 26 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
644169

>  <DATABASE_ID>
DB01987

>  <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

$$$$
DB02319
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 82 86 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.1637 0.4094 0.7371 0 CFG=1
M  V30 2 O -0.6864 -0.7297 0.2757 0
M  V30 3 O -0.5862 1.7936 0.9276 0
M  V30 4 O 0.8962 0.1483 2.1384 0
M  V30 5 O 1.3796 0.7288 -0.2482 0
M  V30 6 P 0.113 3.1723 1.2568 0 CFG=1
M  V30 7 C 1.7302 -0.9965 2.2386 0
M  V30 8 O 1.0377 3.2456 2.4224 0
M  V30 9 O 0.6738 3.7171 -0.1428 0
M  V30 10 O -1.1615 4.1397 1.4907 0
M  V30 11 C 1.5605 -1.6188 3.6262 0 CFG=1
M  V30 12 C 1.1362 5.0596 -0.1983 0
M  V30 13 O 0.2201 -2.1716 3.7253 0
M  V30 14 C 2.5349 -2.7745 3.8617 0 CFG=1
M  V30 15 C 0.3843 5.8468 -1.2717 0 CFG=1
M  V30 16 C 0.337 -3.5933 3.9458 0 CFG=2
M  V30 17 O 2.849 -2.8548 5.2566 0
M  V30 18 C 1.7199 -3.987 3.4361 0 CFG=2
M  V30 19 O 0.8634 5.5103 -2.5891 0
M  V30 20 C -1.1173 5.5871 -1.3127 0 CFG=1
M  V30 21 N -0.7356 -4.2826 3.2541 0
M  V30 22 O 2.1763 -5.2076 3.9906 0
M  V30 23 C -0.2359 5.6806 -3.5096 0 CFG=2
M  V30 24 O -1.8363 6.2579 -0.2844 0
M  V30 25 C -1.468 6.1151 -2.6893 0 CFG=2
M  V30 26 C -1.1997 -5.5311 3.5734 0
M  V30 27 C -1.442 -3.8485 2.1637 0
M  V30 28 P 3.6299 -5.7186 3.5809 0
M  V30 29 N -0.4838 4.4272 -4.2371 0
M  V30 30 O -1.5979 7.5452 -2.6458 0
M  V30 31 N -0.7948 -6.3308 4.5738 0
M  V30 32 C -2.179 -5.8002 2.6317 0
M  V30 33 N -2.3148 -4.7466 1.7519 0
M  V30 34 O 4.0146 -5.5813 2.1531 0
M  V30 35 O 3.6749 -7.1951 4.1721 0
M  V30 36 O 4.574 -4.9321 4.6035 0
M  V30 37 C -0.2434 3.1599 -3.719 0
M  V30 38 C -1.0842 4.5771 -5.5532 0 CFG=1
M  V30 39 C -1.4905 -7.4853 4.5775 0
M  V30 40 C -2.8261 -7.0437 2.7312 0
M  V30 41 C -0.6414 2.0139 -4.2966 0
M  V30 42 O -0.0264 4.5269 -6.4975 0
M  V30 43 C -2.0708 3.4219 -5.8511 0 CFG=2
M  V30 44 N -2.4602 -7.8845 3.7263 0
M  V30 45 N -3.8148 -7.447 1.8633 0
M  V30 46 C -0.2814 0.7437 -3.6121 0
M  V30 47 C -1.443 2.0439 -5.5672 0
M  V30 48 O -2.4919 3.4604 -7.2224 0
M  V30 49 O 0.2887 0.7103 -2.5242 0
M  V30 50 N -0.612 -0.4075 -4.2486 0
M  V30 51 H 1.0667 0.6911 -1.1891 0
M  V30 52 H 1.471 -1.7203 1.4583 0
M  V30 53 H 2.7633 -0.6696 2.0847 0
M  V30 54 H -1.4713 4.0234 2.4122 0
M  V30 55 H 1.6421 -0.8463 4.3993 0
M  V30 56 H 1.0055 5.5455 0.7749 0
M  V30 57 H 2.2066 5.0299 -0.4245 0
M  V30 58 H 3.4788 -2.665 3.3196 0
M  V30 59 H 0.5967 6.9127 -1.1164 0
M  V30 60 H 0.2145 -3.785 5.019 0
M  V30 61 H 3.474 -3.6042 5.3674 0
M  V30 62 H 1.7123 -4.0679 2.3414 0
M  V30 63 H -1.3583 4.5184 -1.2807 0
M  V30 64 H 0.0631 6.4676 -4.2121 0
M  V30 65 H -1.7627 5.6772 0.5044 0
M  V30 66 H -2.4164 5.7212 -3.0672 0
M  V30 67 H -1.2836 -2.8769 1.7105 0
M  V30 68 H -2.0501 7.7295 -1.7955 0
M  V30 69 H 3.1103 -7.8064 3.6637 0
M  V30 70 H 5.4993 -5.2296 4.5076 0
M  V30 71 H 0.3199 3.1559 -2.7871 0
M  V30 72 H -1.5951 5.5385 -5.68 0
M  V30 73 H -1.2378 -8.1886 5.3661 0
M  V30 74 H 0.7543 4.409 -5.9254 0
M  V30 75 H -2.9637 3.5421 -5.2249 0
M  V30 76 H -4.1087 -6.8156 1.1316 0
M  V30 77 H -4.2481 -8.3432 2.0128 0
M  V30 78 H -0.8036 1.7399 -6.4059 0
M  V30 79 H -2.2621 1.3153 -5.5282 0
M  V30 80 H -1.6922 3.7027 -7.7335 0
M  V30 81 H -1.0619 -0.4603 -5.1502 0
M  V30 82 H -0.396 -1.2797 -3.7818 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 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 29 38
M  V30 38 1 31 39
M  V30 39 2 32 40
M  V30 40 2 37 41
M  V30 41 1 38 42
M  V30 42 1 38 43
M  V30 43 2 39 44
M  V30 44 1 40 45
M  V30 45 1 41 46
M  V30 46 1 41 47
M  V30 47 1 43 48
M  V30 48 2 46 49
M  V30 49 1 46 50
M  V30 50 1 16 18
M  V30 51 1 23 25
M  V30 52 1 32 33
M  V30 53 1 40 44
M  V30 54 1 43 47
M  V30 55 1 5 51
M  V30 56 1 7 52
M  V30 57 1 7 53
M  V30 58 1 10 54
M  V30 59 1 11 55
M  V30 60 1 12 56
M  V30 61 1 12 57
M  V30 62 1 14 58
M  V30 63 1 15 59
M  V30 64 1 16 60
M  V30 65 1 17 61
M  V30 66 1 18 62
M  V30 67 1 20 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 30 68
M  V30 73 1 35 69
M  V30 74 1 36 70
M  V30 75 1 37 71
M  V30 76 1 38 72
M  V30 77 1 39 73
M  V30 78 1 42 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 48 80
M  V30 85 1 50 81
M  V30 86 1 50 82
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 1 6 11 14 15 16 18 20 23 25 38 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447659

>  <DATABASE_ID>
DB02319

>  <SMILES>
[H]N([H])C(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1

$$$$
DB01753
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 P -1.3985 -0.5757 0.9047 0 CFG=1
M  V30 2 O -2.3726 -0.8101 -0.1975 0
M  V30 3 O 0.0035 -1.3047 0.8087 0
M  V30 4 O -1.0161 0.9582 1.1752 0
M  V30 5 O -1.9615 -1.0311 2.3358 0
M  V30 6 P 0.2381 -2.8154 0.4212 0 CFG=1
M  V30 7 C -2.015 1.9342 0.9026 0
M  V30 8 O 1.6117 -3.353 0.7116 0
M  V30 9 O -0.9348 -3.6635 1.1197 0
M  V30 10 O -0.089 -2.9115 -1.1387 0
M  V30 11 C -1.522 3.3059 1.3523 0 CFG=1
M  V30 12 C -0.5674 -4.4715 2.2281 0
M  V30 13 O -0.4077 3.7333 0.5451 0
M  V30 14 C -2.5877 4.3816 1.1951 0 CFG=1
M  V30 15 C -0.3561 -5.9368 1.8003 0 CFG=1
M  V30 16 C -0.444 5.1755 0.4854 0 CFG=2
M  V30 17 O -3.5354 4.3258 2.2529 0
M  V30 18 C -1.7502 5.654 1.1352 0 CFG=2
M  V30 19 O 0.0629 -6.0095 0.4128 0
M  V30 20 C 0.7405 -6.633 2.6135 0 CFG=1
M  V30 21 N -0.213 5.5663 -0.8883 0
M  V30 22 O -1.4727 6.1075 2.4658 0
M  V30 23 C 1.4007 -6.5304 0.3563 0 CFG=2
M  V30 24 O 0.5541 -8.0555 2.6281 0
M  V30 25 C 1.9792 -6.3625 1.7634 0 CFG=2
M  V30 26 C -1.114 5.6167 -1.9159 0
M  V30 27 C 1.0091 5.9298 -1.3973 0
M  V30 28 P -2.2612 7.4091 2.9576 0
M  V30 29 N 2.258 -5.9813 -0.7437 0 CHG=1
M  V30 30 O 3.0416 -7.2748 2.018 0
M  V30 31 N -2.4279 5.3399 -1.8797 0
M  V30 32 C -0.3776 6.0267 -3.0174 0
M  V30 33 N 0.9455 6.2226 -2.6782 0
M  V30 34 O -1.9308 8.6772 2.2597 0
M  V30 35 O -2.0144 7.4271 4.5289 0
M  V30 36 O -3.7978 6.9775 2.8615 0
M  V30 37 C 1.7567 -6.3308 -2.1135 0
M  V30 38 C 3.3156 -5.245 -0.6447 0
M  V30 39 C -2.9887 5.5048 -3.0967 0
M  V30 40 C -1.0748 6.166 -4.2297 0
M  V30 41 C 2.4178 -6.1008 -3.2501 0
M  V30 42 C 3.9614 -4.6348 -1.8607 0 CFG=1
M  V30 43 N -2.3992 5.8936 -4.2462 0
M  V30 44 N -0.4752 6.5682 -5.4003 0
M  V30 45 C 3.6922 -5.3759 -3.1419 0
M  V30 46 C 3.521 -3.1931 -2.0244 0
M  V30 47 O 4.4584 -5.3467 -4.0972 0
M  V30 48 O 2.3319 -2.878 -2.0726 0
M  V30 49 N 4.5028 -2.2574 -2.1118 0
M  V30 50 H -2.9104 -0.8183 2.4187 0
M  V30 51 H -2.2045 1.9327 -0.1762 0
M  V30 52 H -2.933 1.66 1.433 0
M  V30 53 H 0.7023 -2.6699 -1.677 0
M  V30 54 H -1.1699 3.241 2.3902 0
M  V30 55 H 0.3183 -4.0561 2.7215 0
M  V30 56 H -1.3702 -4.423 2.972 0
M  V30 57 H -3.1291 4.2418 0.2553 0
M  V30 58 H -1.3092 -6.4735 1.8626 0
M  V30 59 H 0.4142 5.5389 1.0646 0
M  V30 60 H -3.8596 5.2364 2.4256 0
M  V30 61 H -2.2442 6.4585 0.5811 0
M  V30 62 H 0.8365 -6.2949 3.6492 0
M  V30 63 H 1.3206 -7.6043 0.1364 0
M  V30 64 H -0.2103 -8.2556 3.2044 0
M  V30 65 H 2.3367 -5.3505 1.9665 0
M  V30 66 H 1.9081 5.9594 -0.7936 0
M  V30 67 H 2.6344 -8.065 2.4384 0
M  V30 68 H -1.1636 7.842 4.7622 0
M  V30 69 H -4.3734 7.7223 3.1271 0
M  V30 70 H 0.7944 -6.8414 -2.1639 0
M  V30 71 H 3.7256 -4.9935 0.3441 0
M  V30 72 H -4.0538 5.2992 -3.1621 0
M  V30 73 H 2.0689 -6.3984 -4.2312 0
M  V30 74 H 5.0426 -4.677 -1.6774 0
M  V30 75 H 0.5079 6.7983 -5.3976 0
M  V30 76 H -1.0488 6.6665 -6.2225 0
M  V30 77 H 4.239 -1.2842 -2.2334 0
M  V30 78 H 5.4935 -2.4651 -2.1702 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 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 2 29 38
M  V30 38 1 31 39
M  V30 39 2 32 40
M  V30 40 2 37 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 2 45 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 16 18
M  V30 50 1 23 25
M  V30 51 1 32 33
M  V30 52 1 40 43
M  V30 53 1 42 45
M  V30 54 1 5 50
M  V30 55 1 7 51
M  V30 56 1 7 52
M  V30 57 1 10 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 23 63
M  V30 68 1 24 64
M  V30 69 1 25 65
M  V30 70 1 27 66
M  V30 71 1 30 67
M  V30 72 1 35 68
M  V30 73 1 36 69
M  V30 74 1 37 70
M  V30 75 1 38 71
M  V30 76 1 39 72
M  V30 77 1 41 73
M  V30 78 1 42 74
M  V30 79 1 44 75
M  V30 80 1 44 76
M  V30 81 1 49 77
M  V30 82 1 49 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 11 14 15 16 18 20 23 25 42)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49867432

>  <DATABASE_ID>
DB01753

>  <SMILES>
NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

$$$$
DB02549
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 P -1.4718 3.109 0.8174 0 CFG=2
M  V30 2 O -1.8084 3.4495 -0.5997 0
M  V30 3 O -0.1632 3.7773 1.4097 0
M  V30 4 O -1.4626 1.5597 1.2164 0
M  V30 5 O -2.6327 3.6986 1.7592 0
M  V30 6 P 0.5053 3.4061 2.79 0
M  V30 7 C -2.5541 0.7544 0.8146 0
M  V30 8 O -0.3352 3.4402 4.0187 0
M  V30 9 O 1.7204 4.4444 2.8995 0
M  V30 10 O 1.3028 2.0408 2.5892 0
M  V30 11 C -2.0803 -0.6413 0.4004 0 CFG=1
M  V30 12 O -1.4639 -0.5622 -0.9062 0
M  V30 13 C -1.0527 -1.2663 1.3541 0 CFG=1
M  V30 14 C -0.1409 -1.1 -0.8029 0 CFG=2
M  V30 15 O -1.3088 -2.6909 1.4116 0
M  V30 16 C 0.2714 -1.0242 0.6582 0
M  V30 17 N 0.7372 -0.4522 -1.7732 0
M  V30 18 C -0.7253 -3.3525 2.4493 0
M  V30 19 C 1.0372 0.8988 -1.6485 0
M  V30 20 C 1.212 -1.1952 -2.8407 0
M  V30 21 O 0.0031 -2.8481 3.2907 0
M  V30 22 C -1.0962 -4.8029 2.4057 0
M  V30 23 O 0.6617 1.6307 -0.7369 0
M  V30 24 N 1.8354 1.4223 -2.6321 0
M  V30 25 C 1.9945 -0.6789 -3.796 0
M  V30 26 C 2.3557 0.7528 -3.6988 0
M  V30 27 C 2.5231 -1.4458 -4.9627 0
M  V30 28 O 3.0797 1.296 -4.526 0
M  V30 29 H -3.1236 4.3844 1.269 0
M  V30 30 H -3.2344 0.6759 1.6688 0
M  V30 31 H -3.0928 1.2252 -0.0146 0
M  V30 32 H 1.4317 5.2708 3.3268 0
M  V30 33 H 1.674 1.7218 3.43 0
M  V30 34 H -2.9605 -1.2849 0.287 0
M  V30 35 H -1.1118 -0.8462 2.3643 0
M  V30 36 H -0.2319 -2.1618 -1.0695 0
M  V30 37 H 0.6559 -0.0418 0.9364 0
M  V30 38 H 1.0467 -1.7614 0.888 0
M  V30 39 H 0.9146 -2.2395 -2.8827 0
M  V30 40 H -2.1817 -4.9103 2.4737 0
M  V30 41 H -0.7214 -5.2531 1.4832 0
M  V30 42 H -0.6422 -5.3188 3.2567 0
M  V30 43 H 2.0555 2.4021 -2.5492 0
M  V30 44 H 3.618 -1.4442 -4.9591 0
M  V30 45 H 2.1768 -1.0032 -5.9024 0
M  V30 46 H 2.1925 -2.4898 -4.9458 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 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 14 16
M  V30 29 1 25 26
M  V30 30 1 5 29
M  V30 31 1 7 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 13 35
M  V30 37 1 14 36
M  V30 38 1 16 37
M  V30 39 1 16 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 27 44
M  V30 46 1 27 45
M  V30 47 1 27 46
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
>  <Molecule Name>
445182

>  <DATABASE_ID>
DB02549

>  <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OC(C)=O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

$$$$
DB01864
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 6.8669 -3.5966 -0.8355 0
M  V30 2 P 5.2617 -3.5478 0.2087 0
M  V30 3 O 3.9636 -2.9257 -0.4501 0
M  V30 4 O 4.7932 -4.9912 0.711 0
M  V30 5 O 5.4177 -2.7823 1.6048 0
M  V30 6 P 2.6172 -2.5386 0.2902 0 CFG=1
M  V30 7 O 1.9293 -3.6465 1.0194 0
M  V30 8 O 2.9121 -1.2436 1.1489 0
M  V30 9 O 1.7066 -1.9949 -0.912 0
M  V30 10 P 1.8723 -0.3263 1.9044 0 CFG=1
M  V30 11 O 2.3796 0.4018 3.1036 0
M  V30 12 O 1.2305 0.6138 0.7752 0
M  V30 13 O 0.6455 -1.2945 2.269 0
M  V30 14 C 0.3761 1.6713 1.1934 0
M  V30 15 C 0.2019 2.6428 0.0218 0 CFG=1
M  V30 16 O -0.4238 1.938 -1.0777 0
M  V30 17 C -0.7069 3.8206 0.3601 0 CFG=1
M  V30 18 C -1.7433 2.4897 -1.2886 0 CFG=2
M  V30 19 O -0.4144 4.9529 -0.4774 0
M  V30 20 C -2.08 3.3075 -0.0416 0 CFG=2
M  V30 21 N -2.6893 1.417 -1.5344 0
M  V30 22 O -2.9794 4.3826 -0.2968 0
M  V30 23 C -2.5966 0.096 -1.2382 0
M  V30 24 C -3.9287 1.5859 -2.1111 0
M  V30 25 N -1.6021 -0.5962 -0.6666 0
M  V30 26 C -3.7591 -0.4972 -1.6535 0
M  V30 27 N -4.5955 0.45 -2.2019 0
M  V30 28 C -1.8197 -1.935 -0.4782 0
M  V30 29 C -3.9329 -1.9464 -1.4818 0
M  V30 30 N -2.8709 -2.6045 -0.8455 0
M  V30 31 N -0.808 -2.5567 0.172 0
M  V30 32 O -4.9378 -2.5389 -1.8585 0
M  V30 33 H 4.9586 -5.6963 0.0558 0
M  V30 34 H 6.3045 -2.9102 1.994 0
M  V30 35 H 0.8067 -2.3942 -0.8784 0
M  V30 36 H 0.7921 -1.7096 3.1459 0
M  V30 37 H -0.5795 1.2325 1.4964 0
M  V30 38 H 0.8182 2.1935 2.0476 0
M  V30 39 H 1.1835 2.9718 -0.3364 0
M  V30 40 H -0.6551 4.1573 1.3993 0
M  V30 41 H -1.7139 3.1061 -2.1953 0
M  V30 42 H 0.4801 5.2705 -0.252 0
M  V30 43 H -2.502 2.6749 0.7478 0
M  V30 44 H -2.4264 5.1202 -0.6329 0
M  V30 45 H -4.2917 2.5533 -2.4375 0
M  V30 46 H -0.6764 -0.2019 -0.5192 0
M  V30 47 H -0.3875 -2.0751 0.9692 0
M  V30 48 H -0.958 -3.5496 0.3432 0
M  V30 END ATOM
M  V30 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 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 18 20
M  V30 33 1 26 27
M  V30 34 1 29 30
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 9 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 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 25 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 6 10 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
37792

>  <DATABASE_ID>
DB01864

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

$$$$
DB01859
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 P -4.0933 1.063 1.8813 0 CFG=1
M  V30 2 O -5.0581 0.0477 1.3667 0
M  V30 3 O -2.5818 0.6386 2.0702 0
M  V30 4 O -4.1075 2.473 1.1189 0
M  V30 5 O -4.5142 1.5244 3.3631 0
M  V30 6 P -1.8615 -0.4391 1.1587 0 CFG=1
M  V30 7 C -3.8734 2.4919 -0.2822 0
M  V30 8 O -2.1458 -0.3925 -0.3034 0
M  V30 9 O -0.3131 -0.2957 1.5766 0
M  V30 10 O -2.2507 -1.8303 1.851 0
M  V30 11 C -2.7207 3.4424 -0.5772 0 CFG=1
M  V30 12 C 0.6605 -0.9148 0.7441 0
M  V30 13 O -1.4668 2.9081 -0.1039 0
M  V30 14 C -2.5037 3.6876 -2.0645 0 CFG=1
M  V30 15 C 0.8728 -2.3854 1.1446 0 CFG=1
M  V30 16 C -0.4399 3.6221 -0.8297 0 CFG=2
M  V30 17 O -3.4327 4.6132 -2.63 0
M  V30 18 C -1.0952 4.2712 -2.0697 0 CFG=2
M  V30 19 O -0.3225 -3.1275 0.8125 0
M  V30 20 C 2.1182 -3.0468 0.4783 0 CFG=1
M  V30 21 N 0.6978 2.7387 -1.0732 0
M  V30 22 O -1.1733 5.7027 -1.9007 0
M  V30 23 O 2.2289 -4.4492 0.799 0
M  V30 24 C 2.0038 -3.0116 -1.0645 0
M  V30 25 C 3.426 -2.3715 0.9195 0
M  V30 26 C 0.6065 1.7332 -2.0366 0
M  V30 27 C 1.8501 2.9169 -0.3373 0
M  V30 28 P 2.035 -5.0025 2.2829 0
M  V30 29 O 3.148 -3.627 -1.6661 0
M  V30 30 O -0.4061 1.5849 -2.7152 0
M  V30 31 N 1.6966 0.9174 -2.2366 0
M  V30 32 C 2.9246 2.1564 -0.5366 0
M  V30 33 O 2.7058 -4.2798 3.3923 0
M  V30 34 O 2.4485 -6.5345 2.1491 0
M  V30 35 O 0.4474 -5.1169 2.4215 0
M  V30 36 C 2.7861 1.1079 -1.5629 0
M  V30 37 N 3.8306 0.2775 -1.8249 0
M  V30 38 H -5.4746 1.4135 3.4794 0
M  V30 39 H -3.667 1.4873 -0.6544 0
M  V30 40 H -4.7928 2.8461 -0.7591 0
M  V30 41 H -1.7964 -2.5476 1.3526 0
M  V30 42 H -2.8996 4.3869 -0.0448 0
M  V30 43 H 0.3479 -0.8273 -0.2995 0
M  V30 44 H 1.5797 -0.3408 0.8764 0
M  V30 45 H -2.5375 2.7514 -2.6303 0
M  V30 46 H 0.9537 -2.4344 2.2365 0
M  V30 47 H -0.1091 4.4264 -0.1593 0
M  V30 48 H -4.225 4.1058 -2.8854 0
M  V30 49 H -0.562 4.1058 -3.0094 0
M  V30 50 H -0.1751 -4.045 1.1434 0
M  V30 51 H -1.9933 5.9602 -2.3743 0
M  V30 52 H 1.9457 -1.9915 -1.4496 0
M  V30 53 H 1.1234 -3.5639 -1.4101 0
M  V30 54 H 3.4634 -2.254 2.007 0
M  V30 55 H 4.2977 -2.9756 0.6438 0
M  V30 56 H 3.5453 -1.3788 0.478 0
M  V30 57 H 1.8571 3.7058 0.4091 0
M  V30 58 H 3.162 -4.5399 -1.3225 0
M  V30 59 H 3.8462 2.2688 0.0143 0
M  V30 60 H 3.4153 -6.654 2.1826 0
M  V30 61 H 0.2055 -5.4939 3.2904 0
M  V30 62 H 3.7029 -0.4342 -2.5369 0
M  V30 63 H 4.7407 0.3646 -1.3978 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 20 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 24 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 28 35
M  V30 35 2 31 36
M  V30 36 1 36 37
M  V30 37 1 16 18
M  V30 38 1 32 36
M  V30 39 1 5 38
M  V30 40 1 7 39
M  V30 41 1 7 40
M  V30 42 1 10 41
M  V30 43 1 11 42
M  V30 44 1 12 43
M  V30 45 1 12 44
M  V30 46 1 14 45
M  V30 47 1 15 46
M  V30 48 1 16 47
M  V30 49 1 17 48
M  V30 50 1 18 49
M  V30 51 1 19 50
M  V30 52 1 22 51
M  V30 53 1 24 52
M  V30 54 1 24 53
M  V30 55 1 25 54
M  V30 56 1 25 55
M  V30 57 1 25 56
M  V30 58 1 27 57
M  V30 59 1 29 58
M  V30 60 1 32 59
M  V30 61 1 34 60
M  V30 62 1 35 61
M  V30 63 1 37 62
M  V30 64 1 37 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 1 6 11 14 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
443200

>  <DATABASE_ID>
DB01859

>  <SMILES>
C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

$$$$
DB01729
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 P 0.5837 2.6704 1.418 0
M  V30 2 O -0.4523 3.1562 2.3663 0
M  V30 3 O 0.5387 1.1389 0.9864 0
M  V30 4 O 0.6763 3.4747 0.0421 0
M  V30 5 O 2.0743 2.8364 1.9667 0
M  V30 6 C -0.6947 0.5297 0.6196 0 CFG=2
M  V30 7 C -0.6242 -0.9612 1.0179 0 CFG=1
M  V30 8 C -0.9879 0.6632 -0.8922 0 CFG=1
M  V30 9 O -1.9112 -1.5626 0.856 0
M  V30 10 C 0.3834 -1.7585 0.1559 0 CFG=2
M  V30 11 O -1.0784 2.0388 -1.2729 0
M  V30 12 C 0.0566 -0.0649 -1.7605 0 CFG=2
M  V30 13 P -2.7875 -1.7698 2.1817 0
M  V30 14 O 1.7182 -1.4174 0.524 0
M  V30 15 C 0.1195 -1.5545 -1.3552 0 CFG=2
M  V30 16 O 1.2868 0.6393 -1.6207 0
M  V30 17 O -2.1883 -2.5992 3.2591 0
M  V30 18 O -4.1589 -2.3494 1.6141 0
M  V30 19 O -3.2012 -0.2971 2.6191 0
M  V30 20 O -1.0933 -2.2154 -1.7476 0
M  V30 21 P 2.6265 0.0976 -2.2902 0
M  V30 22 O 3.1876 -1.1732 -1.7505 0
M  V30 23 O 3.5974 1.3549 -2.1563 0
M  V30 24 O 2.3109 0.0941 -3.8512 0
M  V30 25 H 0.5943 4.4334 0.2023 0
M  V30 26 H 2.1525 2.473 2.8677 0
M  V30 27 H -1.5032 1.0238 1.1689 0
M  V30 28 H -0.3022 -1.0289 2.0653 0
M  V30 29 H -1.9775 0.2369 -1.0941 0
M  V30 30 H 0.2516 -2.8242 0.3817 0
M  V30 31 H -0.1747 2.416 -1.1882 0
M  V30 32 H -0.2515 0.024 -2.8092 0
M  V30 33 H 2.3338 -1.7683 -0.156 0
M  V30 34 H 0.9127 -2.0479 -1.9215 0
M  V30 35 H -4.1278 -3.3193 1.5215 0
M  V30 36 H -3.7201 -0.2948 3.4437 0
M  V30 37 H -1.7602 -2.0965 -1.043 0
M  V30 38 H 3.8144 1.5311 -1.2215 0
M  V30 39 H 3.1013 -0.1335 -4.3718 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 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 12 15
M  V30 25 1 4 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 10 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 18 35
M  V30 36 1 19 36
M  V30 37 1 20 37
M  V30 38 1 23 38
M  V30 39 1 24 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 7 8 10 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439455

>  <DATABASE_ID>
DB01729

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

$$$$
DB01842
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 P 0.2494 3.0795 2.5797 0 CFG=2
M  V30 2 O 1.4324 3.9558 2.3466 0
M  V30 3 O -0.6617 3.4194 3.8354 0
M  V30 4 O 0.5775 1.5192 2.771 0
M  V30 5 O -0.8012 3.0775 1.3678 0
M  V30 6 P -1.1505 4.895 4.1234 0
M  V30 7 C 1.3162 0.8835 1.7364 0
M  V30 8 O -0.2235 5.8301 4.8115 0
M  V30 9 O -2.5184 4.6844 4.9217 0
M  V30 10 O -1.6984 5.4255 2.7146 0
M  V30 11 C 0.7331 -0.504 1.482 0 CFG=1
M  V30 12 O -0.6177 -0.3972 0.988 0
M  V30 13 C 1.5062 -1.2719 0.4189 0 CFG=1
M  V30 14 C -0.828 -1.4482 0.014 0 CFG=2
M  V30 15 O 2.7084 -1.8028 0.9442 0
M  V30 16 C 0.4613 -2.2868 -0.0283 0 CFG=2
M  V30 17 N -1.1705 -0.8385 -1.2597 0
M  V30 18 P 3.4866 -2.9095 0.0957 0
M  V30 19 O 0.3801 -3.3699 0.9112 0
M  V30 20 C -1.4971 -1.5277 -2.3965 0
M  V30 21 C -1.2612 0.4974 -1.552 0
M  V30 22 O 2.8142 -4.2329 -0.0211 0
M  V30 23 O 4.9216 -2.95 0.7836 0
M  V30 24 O 3.7955 -2.1895 -1.2908 0
M  V30 25 N -1.5541 -2.859 -2.5596 0
M  V30 26 C -1.7426 -0.5538 -3.3501 0
M  V30 27 N -1.5808 0.7071 -2.8131 0
M  V30 28 C -1.9061 -3.1716 -3.8236 0
M  V30 29 C -2.0934 -1.0034 -4.6343 0
M  V30 30 N -2.17 -2.3367 -4.8521 0
M  V30 31 N -2.3627 -0.1524 -5.6812 0
M  V30 32 H -1.1566 3.9785 1.2193 0
M  V30 33 H 1.2716 1.4844 0.821 0
M  V30 34 H 2.36 0.8162 2.0583 0
M  V30 35 H -2.3564 4.5266 5.8706 0
M  V30 36 H -2.0069 6.3487 2.8101 0
M  V30 37 H 0.6919 -1.0564 2.4295 0
M  V30 38 H 1.7486 -0.6075 -0.4203 0
M  V30 39 H -1.6974 -2.0332 0.3345 0
M  V30 40 H 0.681 -2.7176 -1.0093 0
M  V30 41 H 1.0637 -4.0262 0.6503 0
M  V30 42 H -1.0878 1.2724 -0.8139 0
M  V30 43 H 4.9062 -3.4369 1.6278 0
M  V30 44 H 4.3163 -2.7621 -1.8831 0
M  V30 45 H -1.9859 -4.2322 -4.0458 0
M  V30 46 H -2.3221 0.8446 -5.5259 0
M  V30 47 H -2.6209 -0.5521 -6.5685 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 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 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 14 16
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 13 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 19 41
M  V30 44 1 21 42
M  V30 45 1 23 43
M  V30 46 1 24 44
M  V30 47 1 28 45
M  V30 48 1 31 46
M  V30 49 1 31 47
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
>  <Molecule Name>
128882

>  <DATABASE_ID>
DB01842

>  <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])OP(O)(O)=O

$$$$
DB01860
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 P -1.33 -1.6628 -3.5775 0 CFG=1
M  V30 2 O -1.1286 -2.4317 -4.8448 0
M  V30 3 O -0.7597 -0.1921 -3.5852 0
M  V30 4 O -2.834 -1.6221 -3.0865 0
M  V30 5 O -0.5548 -2.3968 -2.38 0
M  V30 6 P -0.6668 0.8763 -2.4238 0 CFG=2
M  V30 7 P -4.0186 -0.8568 -3.7999 0
M  V30 8 O -0.5098 2.2906 -2.8729 0
M  V30 9 O 0.496 0.3439 -1.4563 0
M  V30 10 O -1.9801 0.6384 -1.5487 0
M  V30 11 O -5.3794 -1.4414 -3.6672 0
M  V30 12 O -3.5681 -0.6281 -5.3074 0
M  V30 13 O -3.9418 0.6386 -3.2174 0
M  V30 14 C 1.8339 0.5257 -1.8903 0
M  V30 15 C 2.81 -0.0205 -0.8427 0 CFG=1
M  V30 16 O 2.7617 0.8086 0.3355 0
M  V30 17 C 2.5042 -1.4401 -0.395 0
M  V30 18 C 2.2559 0.0218 1.4394 0 CFG=2
M  V30 19 C 1.656 -1.2528 0.842 0 CFG=2
M  V30 20 N 1.3008 0.8111 2.1909 0
M  V30 21 O 1.7748 -2.3868 1.691 0
M  V30 22 C 1.073 0.7082 3.5364 0
M  V30 23 C 0.4547 1.7727 1.7041 0
M  V30 24 N 1.6825 -0.1009 4.4178 0
M  V30 25 C 0.0667 1.6237 3.7991 0
M  V30 26 N -0.3138 2.2805 2.6462 0
M  V30 27 C 1.183 0.0749 5.657 0
M  V30 28 C -0.3693 1.7175 5.1318 0
M  V30 29 N 0.2098 0.9213 6.0594 0
M  V30 30 N -1.3593 2.5826 5.5387 0
M  V30 31 H -0.4607 -3.3479 -2.5798 0
M  V30 32 H -2.7702 1.0375 -1.9788 0
M  V30 33 H -3.7886 -1.3807 -5.8917 0
M  V30 34 H -4.7745 1.1053 -3.4424 0
M  V30 35 H 1.9708 6.0E-4 -2.8411 0
M  V30 36 H 2.011 1.5957 -2.0408 0
M  V30 37 H 3.8246 0.0445 -1.2504 0
M  V30 38 H 3.4373 -1.9539 -0.1291 0
M  V30 39 H 2.0212 -2.0533 -1.1615 0
M  V30 40 H 3.1023 -0.1982 2.1007 0
M  V30 41 H 0.5982 -1.1212 0.5893 0
M  V30 42 H 1.2057 -3.0867 1.3267 0
M  V30 43 H 0.4407 2.0634 0.6615 0
M  V30 44 H 1.6193 -0.5443 6.4354 0
M  V30 45 H -1.7895 3.1879 4.8544 0
M  V30 46 H -1.6098 2.5981 6.5133 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 18 19
M  V30 31 1 25 26
M  V30 32 1 28 29
M  V30 33 1 5 31
M  V30 34 1 10 32
M  V30 35 1 12 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 17 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 21 42
M  V30 45 1 23 43
M  V30 46 1 27 44
M  V30 47 1 30 45
M  V30 48 1 30 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 15 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65562

>  <DATABASE_ID>
DB01860

>  <SMILES>
[H][C@@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12

$$$$
DB02363
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 P 2.9955 1.4969 0.5819 0 CFG=2
M  V30 2 O 2.198 2.0267 1.7253 0
M  V30 3 O 4.5277 1.9079 0.5405 0
M  V30 4 O 2.4403 1.8116 -0.8903 0
M  V30 5 O 3.0692 -0.1059 0.5778 0
M  V30 6 P 5.0135 3.3635 0.1668 0
M  V30 7 C 1.0321 1.8098 -1.0949 0
M  V30 8 O 4.2041 4.5265 0.6176 0
M  V30 9 O 5.2892 3.3354 -1.4048 0
M  V30 10 O 6.5116 3.4103 0.7268 0
M  V30 11 C 0.529 0.3996 -1.4033 0 CFG=1
M  V30 12 O 0.6181 -0.4472 -0.2342 0
M  V30 13 C -0.9364 0.3912 -1.8185 0 CFG=1
M  V30 14 C -0.453 -1.4216 -0.3318 0 CFG=2
M  V30 15 O -1.1153 0.7304 -3.1879 0
M  V30 16 C -1.3685 -1.0297 -1.5006 0 CFG=2
M  V30 17 N -1.1154 -1.5174 0.9506 0
M  V30 18 O -1.0906 -1.8584 -2.6391 0
M  V30 19 C -1.7474 -0.5161 1.6328 0
M  V30 20 C -1.2288 -2.6614 1.6971 0
M  V30 21 P -1.9824 -3.1822 -2.7836 0
M  V30 22 N -1.8902 0.7669 1.2663 0
M  V30 23 C -2.2174 -1.1146 2.7911 0
M  V30 24 N -1.8948 -2.4575 2.8135 0
M  V30 25 O -3.42 -2.9871 -3.0961 0
M  V30 26 O -1.7071 -3.9869 -1.4337 0
M  V30 27 O -1.1873 -4.0463 -3.8571 0
M  V30 28 C -2.5551 1.4641 2.2119 0
M  V30 29 C -2.913 -0.2893 3.6907 0
M  V30 30 N -3.0723 1.0163 3.3762 0
M  V30 31 N -3.44 -0.7452 4.8768 0
M  V30 32 H 2.1574 -0.462 0.6272 0
M  V30 33 H 0.5314 2.2267 -0.2149 0
M  V30 34 H 0.8326 2.4752 -1.9409 0
M  V30 35 H 5.5711 4.2102 -1.7253 0
M  V30 36 H 6.5254 3.6327 1.6757 0
M  V30 37 H 1.1648 -0.0488 -2.1772 0
M  V30 38 H -1.509 1.1041 -1.2185 0
M  V30 39 H 0.0387 -2.3827 -0.5171 0
M  V30 40 H -0.927 -0.0732 -3.7088 0
M  V30 41 H -2.4389 -1.0866 -1.2752 0
M  V30 42 H -0.8122 -3.6105 1.3819 0
M  V30 43 H -2.2437 -4.8031 -1.4075 0
M  V30 44 H -1.444 -3.8187 -4.77 0
M  V30 45 H -2.6975 2.5224 2.0108 0
M  V30 46 H -3.3067 -1.7114 5.1366 0
M  V30 47 H -3.9018 -0.0822 5.4782 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 18 21
M  V30 21 2 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 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 14 16
M  V30 32 1 23 24
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 13 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 20 42
M  V30 45 1 26 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 48 1 31 46
M  V30 49 1 31 47
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
>  <Molecule Name>
165230

>  <DATABASE_ID>
DB02363

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

$$$$
DB02189
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 P -2.08 2.1632 -1.747 0 CFG=1
M  V30 2 O -1.5512 1.2894 -2.8323 0
M  V30 3 O -1.4453 1.912 -0.3096 0
M  V30 4 O -1.9503 3.7289 -1.973 0
M  V30 5 O -3.6506 1.9398 -1.4787 0
M  V30 6 P -2.1006 2.4978 1.014 0 CFG=2
M  V30 7 P -2.6768 4.4411 -3.1841 0
M  V30 8 O -2.5923 3.9047 0.9297 0
M  V30 9 O -1.005 2.2224 2.1552 0
M  V30 10 O -3.2574 1.4419 1.3514 0
M  V30 11 O -4.0075 3.8766 -3.548 0
M  V30 12 O -1.6025 4.4523 -4.3583 0
M  V30 13 O -2.7028 5.9774 -2.7565 0
M  V30 14 C -0.5815 0.8913 2.3885 0
M  V30 15 C 0.9375 0.8438 2.5791 0 CFG=1
M  V30 16 O 1.3344 -0.5168 2.8335 0
M  V30 17 C 1.7197 1.2959 1.354 0
M  V30 18 C 2.0911 -1.001 1.7014 0 CFG=2
M  V30 19 C 1.894 0.0114 0.5838 0
M  V30 20 N 1.663 -2.3389 1.3554 0
M  V30 21 C 2.3287 -3.1724 0.4985 0
M  V30 22 C 0.5488 -3.0023 1.7934 0
M  V30 23 N 3.4733 -2.928 -0.1605 0
M  V30 24 C 1.5599 -4.3237 0.4514 0
M  V30 25 N 0.4479 -4.2037 1.2619 0
M  V30 26 C 3.8209 -3.9882 -0.919 0
M  V30 27 C 2.0267 -5.3588 -0.3759 0
M  V30 28 N 3.1769 -5.1672 -1.0622 0
M  V30 29 N 1.3693 -6.5585 -0.5221 0
M  V30 30 H -4.153 1.9832 -2.3253 0
M  V30 31 H -4.0304 1.5816 0.7677 0
M  V30 32 H -1.9553 4.8425 -5.1781 0
M  V30 33 H -3.3393 6.1584 -2.0397 0
M  V30 34 H -1.079 0.5237 3.2929 0
M  V30 35 H -0.8871 0.2214 1.5766 0
M  V30 36 H 1.2093 1.4604 3.4433 0
M  V30 37 H 1.2384 2.0888 0.7758 0
M  V30 38 H 2.7056 1.6625 1.666 0
M  V30 39 H 3.1402 -1.0555 2.0154 0
M  V30 40 H 0.9879 -0.204 0.0041 0
M  V30 41 H 2.7358 0.04 -0.1141 0
M  V30 42 H -0.1512 -2.5684 2.4967 0
M  V30 43 H 4.7385 -3.8819 -1.4907 0
M  V30 44 H 0.5108 -6.7122 -0.0132 0
M  V30 45 H 1.7683 -7.2509 -1.1342 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 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 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 18 19
M  V30 30 1 24 25
M  V30 31 1 27 28
M  V30 32 1 5 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 22 42
M  V30 45 1 26 43
M  V30 46 1 29 44
M  V30 47 1 29 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 6 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65304

>  <DATABASE_ID>
DB02189

>  <SMILES>
NC1=C2N=CN([C@H]3CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC=N1

$$$$
DB02181
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 P -1.2443 4.2353 -1.0783 0 CFG=1
M  V30 2 O -2.126 5.4395 -1.0611 0
M  V30 3 O -1.3815 3.3299 -2.3621 0
M  V30 4 O 0.2914 4.516 -0.8121 0
M  V30 5 O -1.6735 3.2723 0.1431 0
M  V30 6 P -0.5755 2.0637 -2.8583 0 CFG=2
M  V30 7 P 1.1534 5.5358 -1.6624 0
M  V30 8 O -0.8526 1.6529 -4.2657 0
M  V30 9 O -0.8409 0.9319 -1.7553 0
M  V30 10 O 0.9537 2.4369 -2.5998 0
M  V30 11 O 0.8291 6.9814 -1.5577 0
M  V30 12 O 1.1276 4.9836 -3.1681 0
M  V30 13 O 2.6619 5.2165 -1.2543 0
M  V30 14 C -2.1285 0.3391 -1.7313 0
M  V30 15 C -2.2455 -0.6188 -0.5497 0 CFG=1
M  V30 16 O -1.5575 -1.8609 -0.803 0
M  V30 17 C -1.6465 -0.0979 0.7512 0 CFG=1
M  V30 18 C -1.0966 -2.3694 0.4679 0 CFG=2
M  V30 19 O -2.4661 0.8586 1.3922 0
M  V30 20 C -1.5351 -1.3799 1.5411 0
M  V30 21 N 0.3432 -2.5615 0.425 0
M  V30 22 C 1.0869 -3.3611 1.238 0
M  V30 23 C 1.2376 -1.942 -0.416 0
M  V30 24 N 0.7184 -4.1835 2.2324 0
M  V30 25 C 2.3985 -3.1881 0.8787 0
M  V30 26 N 2.4853 -2.2897 -0.1605 0
M  V30 27 C 1.7292 -4.8529 2.878 0
M  V30 28 C 3.4514 -3.918 1.5967 0
M  V30 29 N 3.0005 -4.7593 2.6202 0
M  V30 30 N 1.3039 -5.6674 3.8659 0
M  V30 31 O 4.6406 -3.7969 1.3243 0
M  V30 32 H -2.0526 3.8487 0.8414 0
M  V30 33 H 1.2902 3.082 -3.2581 0
M  V30 34 H 1.4662 5.68 -3.7691 0
M  V30 35 H 2.9441 5.7093 -0.4614 0
M  V30 36 H -2.8766 1.1333 -1.6376 0
M  V30 37 H -2.2878 -0.1953 -2.6732 0
M  V30 38 H -3.3077 -0.8647 -0.4195 0
M  V30 39 H -0.643 0.3233 0.6189 0
M  V30 40 H -1.5456 -3.3566 0.6229 0
M  V30 41 H -2.2714 1.7079 0.943 0
M  V30 42 H -2.518 -1.6596 1.9415 0
M  V30 43 H -0.8544 -1.2983 2.3943 0
M  V30 44 H 0.9303 -1.248 -1.1894 0
M  V30 45 H -0.2339 -4.3469 2.5233 0
M  V30 46 H 0.3398 -5.8292 4.1038 0
M  V30 47 H 2.0135 -6.1855 4.3711 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 18 20
M  V30 32 1 25 26
M  V30 33 1 28 29
M  V30 34 1 5 32
M  V30 35 1 10 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 30 46
M  V30 49 1 30 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65103

>  <DATABASE_ID>
DB02181

>  <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

$$$$
DB02524
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.5974 -2.6812 -1.0048 0 CFG=1
M  V30 2 O 1.2852 -2.1801 -0.4928 0
M  V30 3 O 3.7266 -1.5829 -1.2008 0
M  V30 4 O 3.2461 -3.9029 -0.2297 0
M  V30 5 O 2.4608 -3.273 -2.4924 0
M  V30 6 P 4.5688 -0.8352 -0.0886 0 CFG=2
M  V30 7 P 3.2998 -4.0675 1.3429 0
M  V30 8 O 5.1127 -1.7014 1.0054 0
M  V30 9 O 3.7636 0.4669 0.3805 0
M  V30 10 O 5.7568 -0.1759 -0.9387 0
M  V30 11 O 2.5859 -3.0621 2.1767 0
M  V30 12 O 4.8626 -4.1626 1.6621 0
M  V30 13 O 2.8461 -5.575 1.6068 0
M  V30 14 C 2.5889 0.2993 1.1593 0
M  V30 15 C 1.4413 1.1207 0.5623 0 CFG=1
M  V30 16 O 1.4031 0.9427 -0.8592 0
M  V30 17 C 0.0889 0.6907 1.1099 0 CFG=1
M  V30 18 C 0.0329 0.9146 -1.3084 0 CFG=2
M  V30 19 O -0.45 1.6134 2.0632 0
M  V30 20 C -0.8413 0.6685 -0.0735 0 CFG=2
M  V30 21 N -0.0482 -0.0759 -2.3654 0
M  V30 22 C -1.664 2.1386 1.5071 0 CFG=2
M  V30 23 O -1.7997 1.72 0.1452 0
M  V30 24 C -1.1492 -0.7716 -2.7797 0
M  V30 25 C 1.0023 -0.4755 -3.1549 0
M  V30 26 C -1.5992 3.6432 1.5881 0
M  V30 27 C -2.871 1.6798 2.2874 0
M  V30 28 N -2.4202 -0.626 -2.3733 0
M  V30 29 C -0.6638 -1.6916 -3.6972 0
M  V30 30 N 0.7009 -1.5355 -3.8783 0
M  V30 31 N -0.4582 4.2684 0.9628 0 CHG=1
M  V30 32 C -2.4262 4.475 2.2436 0
M  V30 33 N -3.1782 0.2723 2.2322 0 CHG=1
M  V30 34 C -3.7596 2.432 2.9567 0
M  V30 35 C -3.2236 -1.5295 -2.9705 0
M  V30 36 C -1.5985 -2.5826 -4.2519 0
M  V30 37 O 0.1232 5.1578 1.5979 0
M  V30 38 O -0.14 3.8861 -0.1669 0 CHG=-1
M  V30 39 C -3.5825 3.9102 2.9901 0
M  V30 40 O -2.2764 -0.5197 2.5192 0
M  V30 41 O -4.333 -0.044 1.9197 0 CHG=-1
M  V30 42 N -2.8915 -2.4814 -3.8691 0
M  V30 43 N -1.264 -3.5519 -5.1685 0
M  V30 44 N -4.4171 4.6894 3.6533 0 CHG=1
M  V30 45 O -4.2556 6.0928 3.6825 0
M  V30 46 O -5.4042 4.2316 4.3004 0 CHG=-1
M  V30 47 H 1.803 -2.7853 -3.0392 0
M  V30 48 H 6.4971 0.102 -0.3702 0
M  V30 49 H 5.2538 -3.2553 1.6331 0
M  V30 50 H 2.8271 -5.7747 2.5592 0
M  V30 51 H 2.3308 -0.7569 1.2029 0
M  V30 52 H 2.7961 0.6246 2.184 0
M  V30 53 H 1.6448 2.1802 0.7481 0
M  V30 54 H 0.1508 -0.2962 1.58 0
M  V30 55 H -0.1938 1.8737 -1.7861 0
M  V30 56 H -1.3869 -0.2779 -0.107 0
M  V30 57 H 1.9758 6.0E-4 -3.1094 0
M  V30 58 H -2.2811 5.5537 2.2686 0
M  V30 59 H -4.6244 2.0124 3.4694 0
M  V30 60 H -4.2735 -1.4892 -2.6928 0
M  V30 61 H -0.3104 -3.6393 -5.4859 0
M  V30 62 H -1.9994 -4.1485 -5.5135 0
M  V30 63 H -5.0238 6.2994 4.2441 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 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 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 26 31
M  V30 31 2 26 32
M  V30 32 1 27 33
M  V30 33 2 27 34
M  V30 34 1 28 35
M  V30 35 2 29 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 1 32 39
M  V30 39 2 33 40
M  V30 40 1 33 41
M  V30 41 2 35 42
M  V30 42 1 36 43
M  V30 43 2 39 44
M  V30 44 1 44 45
M  V30 45 1 44 46
M  V30 46 1 18 20
M  V30 47 1 22 23
M  V30 48 1 29 30
M  V30 49 1 34 39
M  V30 50 1 36 42
M  V30 51 1 5 47
M  V30 52 1 10 48
M  V30 53 1 12 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 17 54
M  V30 59 1 18 55
M  V30 60 1 20 56
M  V30 61 1 25 57
M  V30 62 1 32 58
M  V30 63 1 34 59
M  V30 64 1 35 60
M  V30 65 1 43 61
M  V30 66 1 43 62
M  V30 67 1 45 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 1 6 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
644358

>  <DATABASE_ID>
DB02524

>  <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]4([H])OC5(O[C@@]34[H])C(=CC(C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O)C2=NC=N1

$$$$
DB02431
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 P 3.7372 1.4936 0.6636 0 CFG=1
M  V30 2 O 3.4161 1.0267 2.0441 0
M  V30 3 O 2.6134 1.2139 -0.4231 0
M  V30 4 O 4.1567 3.0133 0.4805 0
M  V30 5 O 4.9966 0.7071 0.05 0
M  V30 6 P 1.2246 1.9833 -0.4479 0 CFG=2
M  V30 7 P 5.3198 3.6361 1.355 0
M  V30 8 O 1.2763 3.4298 -0.8028 0
M  V30 9 O 0.5385 1.6439 0.9597 0
M  V30 10 O 0.3633 1.1145 -1.4842 0
M  V30 11 O 6.5094 2.7622 1.5606 0
M  V30 12 O 4.6188 4.1387 2.693 0
M  V30 13 O 5.6529 5.0174 0.6295 0
M  V30 14 C 0.22 0.3028 1.2998 0
M  V30 15 C -1.2973 0.1321 1.2716 0 CFG=1
M  V30 16 O -1.7949 0.2715 -0.0797 0
M  V30 17 C -1.7486 -1.2466 1.7384 0 CFG=1
M  V30 18 C -2.9498 -0.6049 -0.212 0 CFG=2
M  V30 19 O -1.7909 -1.3943 3.1535 0
M  V30 20 C -3.1474 -1.3029 1.1481 0 CFG=2
M  V30 21 N -2.7516 -1.5428 -1.3169 0
M  V30 22 O -4.0351 -0.5486 1.992 0
M  V30 23 C -3.8989 -2.1914 -1.7937 0
M  V30 24 C -1.513 -1.803 -1.8597 0
M  V30 25 O -4.9977 -1.9806 -1.2857 0
M  V30 26 N -3.7666 -3.0821 -2.831 0
M  V30 27 C -1.3663 -2.6639 -2.8649 0
M  V30 28 C -2.6002 -3.3127 -3.3447 0
M  V30 29 N -2.5394 -4.2012 -4.3724 0
M  V30 30 H 5.7367 0.6582 0.6906 0
M  V30 31 H -0.571 1.4098 -1.4899 0
M  V30 32 H 5.2567 4.5146 3.3254 0
M  V30 33 H 6.2074 4.9016 -0.1631 0
M  V30 34 H 0.7108 -0.393 0.6114 0
M  V30 35 H 0.6073 0.1167 2.3061 0
M  V30 36 H -1.7563 0.9287 1.8716 0
M  V30 37 H -1.1275 -2.0404 1.3069 0
M  V30 38 H -3.8079 0.0363 -0.4473 0
M  V30 39 H -0.8785 -1.381 3.4941 0
M  V30 40 H -3.5456 -2.3196 1.0856 0
M  V30 41 H -3.8265 -0.8364 2.9042 0
M  V30 42 H -0.6519 -1.2822 -1.4575 0
M  V30 43 H -0.4149 -2.8876 -3.3242 0
M  V30 44 H -3.409 -4.6201 -4.6797 0
M  V30 45 H -1.6883 -4.441 -4.8582 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 18 20
M  V30 30 1 27 28
M  V30 31 1 5 30
M  V30 32 1 10 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 15 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 22 41
M  V30 43 1 24 42
M  V30 44 1 27 43
M  V30 45 1 29 44
M  V30 46 1 29 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6176

>  <DATABASE_ID>
DB02431

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

$$$$
DB02333
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 P 0.4161 1.3322 -1.4988 0 CFG=1
M  V30 2 O 0.8973 1.1873 -0.0952 0
M  V30 3 O -1.1586 1.3039 -1.7131 0
M  V30 4 O 0.8817 2.6372 -2.2757 0
M  V30 5 O 0.9381 0.1667 -2.4747 0
M  V30 6 P -2.1059 2.327 -0.9584 0 CFG=2
M  V30 7 P 2.3909 3.0866 -2.4148 0
M  V30 8 O -1.4752 3.5707 -0.4237 0
M  V30 9 O -2.9912 1.4903 0.0827 0
M  V30 10 O -3.2039 2.6786 -2.0759 0
M  V30 11 O 2.702 4.1084 -3.4506 0
M  V30 12 O 3.1938 1.7142 -2.6203 0
M  V30 13 O 2.8414 3.5157 -0.95 0
M  V30 14 C -2.375 1.0121 1.2718 0
M  V30 15 C -2.3822 -0.5127 1.2619 0 CFG=1
M  V30 16 O -1.4598 -0.9933 0.27 0
M  V30 17 C -1.9436 -1.1189 2.5887 0 CFG=1
M  V30 18 C -0.9053 -2.2297 0.7443 0 CFG=2
M  V30 19 O -3.0265 -1.2753 3.4964 0
M  V30 20 C -1.4105 -2.4689 2.1628 0
M  V30 21 N 0.541 -2.1903 0.5181 0
M  V30 22 C 1.3885 -1.5309 1.4024 0
M  V30 23 C 1.0194 -2.7054 -0.676 0
M  V30 24 O 1.0526 -1.0537 2.4838 0
M  V30 25 N 2.7023 -1.4422 1.0148 0
M  V30 26 C 2.3002 -2.6114 -1.0365 0
M  V30 27 C 3.2319 -1.8997 -0.153 0
M  V30 28 O 4.3996 -1.7263 -0.4814 0
M  V30 29 H 1.9197 0.1698 -2.4885 0
M  V30 30 H -3.6815 3.4944 -1.8423 0
M  V30 31 H 4.1318 1.9087 -2.8215 0
M  V30 32 H 2.549 4.4181 -0.7197 0
M  V30 33 H -1.3559 1.4024 1.3554 0
M  V30 34 H -2.9585 1.3933 2.1158 0
M  V30 35 H -3.3805 -0.8703 0.9782 0
M  V30 36 H -1.1676 -0.5207 3.0737 0
M  V30 37 H -1.321 -3.0276 0.1152 0
M  V30 38 H -3.098 -0.455 4.0157 0
M  V30 39 H -2.2328 -3.1969 2.1402 0
M  V30 40 H -0.667 -2.8846 2.8492 0
M  V30 41 H 0.3006 -3.1807 -1.3383 0
M  V30 42 H 3.313 -0.9368 1.6363 0
M  V30 43 H 2.683 -2.9988 -1.9705 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 18 20
M  V30 29 1 26 27
M  V30 30 1 5 29
M  V30 31 1 10 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 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=(5 1 6 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65070

>  <DATABASE_ID>
DB02333

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

$$$$
DB02452
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 P -2.156 3.7337 -0.9946 0 CFG=1
M  V30 2 O -2.6235 4.8979 -0.1789 0
M  V30 3 O -2.3766 2.3407 -0.2743 0
M  V30 4 O -2.736 3.6933 -2.466 0
M  V30 5 O -0.5694 3.8392 -1.1775 0
M  V30 6 P -2.3713 0.8838 -0.8909 0 CFG=2
M  V30 7 P -2.2086 2.857 -3.6988 0
M  V30 8 O -3.3052 0.7077 -2.051 0
M  V30 9 O -2.6586 -0.0891 0.3503 0
M  V30 10 O -0.8388 0.6161 -1.2613 0
M  V30 11 O -1.0579 1.9342 -3.4592 0
M  V30 12 O -1.9836 3.9312 -4.8547 0
M  V30 13 O -3.523 2.1129 -4.2159 0
M  V30 14 C -1.7853 -0.0615 1.47 0
M  V30 15 C -1.3476 -1.4839 1.8104 0 CFG=1
M  V30 16 O -0.5691 -2.0422 0.7344 0
M  V30 17 C -0.4502 -1.5406 3.0392 0 CFG=1
M  V30 18 C 0.4653 -2.8693 1.3031 0 CFG=2
M  V30 19 O -1.1655 -1.5581 4.2612 0
M  V30 20 C 0.2687 -2.8485 2.816 0
M  V30 21 N 1.79 -2.4009 0.8888 0
M  V30 22 C 2.851 -3.2746 1.0953 0
M  V30 23 C 1.9819 -1.1651 0.3 0
M  V30 24 O 2.7365 -4.386 1.6082 0
M  V30 25 N 4.0805 -2.8224 0.6993 0
M  V30 26 C 3.1855 -0.727 -0.0882 0
M  V30 27 C 4.3514 -1.6122 0.1306 0
M  V30 28 C 3.43 0.5939 -0.7399 0
M  V30 29 O 5.4894 -1.2763 -0.1783 0
M  V30 30 H -0.2543 4.6989 -0.8325 0
M  V30 31 H -0.636 0.9261 -2.1805 0
M  V30 32 H -1.7672 3.505 -5.7035 0
M  V30 33 H -3.739 1.362 -3.6077 0
M  V30 34 H -0.9141 0.5685 1.2616 0
M  V30 35 H -2.3321 0.3829 2.3076 0
M  V30 36 H -2.2355 -2.1172 1.9336 0
M  V30 37 H 0.2742 -0.7173 3.0558 0
M  V30 38 H 0.333 -3.8879 0.919 0
M  V30 39 H -1.4948 -0.6612 4.4437 0
M  V30 40 H -0.3753 -3.6828 3.1233 0
M  V30 41 H 1.1905 -2.9288 3.4002 0
M  V30 42 H 1.1028 -0.5484 0.1412 0
M  V30 43 H 4.8602 -3.443 0.8485 0
M  V30 44 H 3.8714 0.4568 -1.7324 0
M  V30 45 H 4.1128 1.1997 -0.1351 0
M  V30 46 H 2.5027 1.1635 -0.8648 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 18 20
M  V30 30 1 26 27
M  V30 31 1 5 30
M  V30 32 1 10 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 15 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 23 42
M  V30 44 1 25 43
M  V30 45 1 28 44
M  V30 46 1 28 45
M  V30 47 1 28 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
64968

>  <DATABASE_ID>
DB02452

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

$$$$
DB02082
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 2.6485 0.248 2.4828 0 CFG=1
M  V30 2 O 3.5741 1.0746 3.3146 0
M  V30 3 O 1.4638 -0.4565 3.2673 0
M  V30 4 O 2.0064 1.0319 1.2392 0
M  V30 5 O 3.4356 -0.9743 1.81 0
M  V30 6 P 0.3479 -1.3652 2.5775 0 CFG=2
M  V30 7 C 2.8876 1.749 0.392 0
M  V30 8 O -0.3442 -0.6115 1.4924 0
M  V30 9 O -0.6403 -1.5437 3.8305 0
M  V30 10 N 0.9972 -2.8191 2.3452 0
M  V30 11 C 2.1297 2.4238 -0.7573 0 CFG=1
M  V30 12 P 0.0883 -3.4929 1.2057 0
M  V30 13 O 1.6621 1.4129 -1.679 0
M  V30 14 C 0.9077 3.2307 -0.3183 0 CFG=1
M  V30 15 O -1.3877 -3.3306 1.1509 0
M  V30 16 O 0.4607 -5.0496 1.2242 0
M  V30 17 O 0.8247 -3.0949 -0.1486 0
M  V30 18 C 0.2196 1.4825 -1.7522 0 CFG=2
M  V30 19 O 0.6864 4.3448 -1.2077 0
M  V30 20 C -0.2479 2.2668 -0.524 0 CFG=2
M  V30 21 N -0.3333 0.1447 -1.8626 0
M  V30 22 O -1.4821 2.9697 -0.7473 0
M  V30 23 C -1.6289 -0.2351 -1.7064 0
M  V30 24 C 0.3411 -0.9892 -2.2526 0
M  V30 25 N -2.7077 0.4832 -1.3644 0
M  V30 26 C -1.6923 -1.5805 -1.947 0
M  V30 27 N -0.4366 -2.0622 -2.2687 0
M  V30 28 C -3.895 -0.1982 -1.2695 0
M  V30 29 C -2.9804 -2.2768 -1.832 0
M  V30 30 N -4.0715 -1.4697 -1.4902 0
M  V30 31 N -4.9423 0.5808 -0.9268 0
M  V30 32 O -3.0823 -3.4809 -2.0461 0
M  V30 33 H 4.3118 -1.082 2.2311 0
M  V30 34 H 3.4012 2.5116 0.9869 0
M  V30 35 H 3.6298 1.0521 -0.0112 0
M  V30 36 H -1.2362 -0.7788 3.9246 0
M  V30 37 H 1.9454 -2.7821 2.0036 0
M  V30 38 H 2.8342 3.0505 -1.3159 0
M  V30 39 H 0.9644 3.6325 0.6974 0
M  V30 40 H -0.1344 -5.5472 0.6331 0
M  V30 41 H 0.24 -3.1457 -0.9436 0
M  V30 42 H -0.0484 1.9968 -2.6838 0
M  V30 43 H 1.414 4.9802 -1.0704 0
M  V30 44 H -0.3732 1.623 0.3485 0
M  V30 45 H -1.2085 3.8285 -1.1409 0
M  V30 46 H 1.3988 -0.9813 -2.4872 0
M  V30 47 H -2.6661 1.4695 -1.1121 0
M  V30 48 H -4.8525 1.5505 -0.6706 0
M  V30 49 H -5.8444 0.1325 -0.8302 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 1 23 25
M  V30 25 2 23 26
M  V30 26 2 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 2 29 32
M  V30 32 1 18 20
M  V30 33 1 26 27
M  V30 34 1 29 30
M  V30 35 1 5 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 24 46
M  V30 49 1 25 47
M  V30 50 1 31 48
M  V30 51 1 31 49
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
>  <Molecule Name>
36735

>  <DATABASE_ID>
DB02082

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

$$$$
DB01965
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 P -3.5688 1.9077 -0.0828 0
M  V30 2 O -2.3677 2.2411 0.7373 0
M  V30 3 O -3.3128 1.617 -1.6244 0
M  V30 4 O -4.3285 0.5964 0.4184 0
M  V30 5 O -4.7389 2.9892 -0.0634 0
M  V30 6 P -2.713 2.7521 -2.5603 0 CFG=2
M  V30 7 O -3.1771 4.1039 -2.1 0
M  V30 8 O -3.3588 2.4021 -3.9834 0
M  V30 9 N -1.1045 2.6323 -2.712 0
M  V30 10 P -0.7689 1.112 -3.1118 0 CFG=2
M  V30 11 O -1.574 0.5947 -4.2625 0
M  V30 12 O -0.8114 0.1931 -1.8036 0
M  V30 13 O 0.7935 1.1507 -3.4556 0
M  V30 14 C -0.0082 0.5089 -0.6716 0
M  V30 15 C -0.3536 -0.4484 0.4702 0 CFG=1
M  V30 16 O 0.3514 -1.6866 0.2625 0
M  V30 17 C 0.0611 0.0965 1.8345 0 CFG=1
M  V30 18 C 0.8518 -2.1446 1.5201 0 CFG=2
M  V30 19 O -1.0176 0.7266 2.5197 0
M  V30 20 C 0.4897 -1.1342 2.5967 0
M  V30 21 N 2.2798 -2.4431 1.3854 0
M  V30 22 C 3.1812 -1.4287 1.082 0
M  V30 23 C 2.7006 -3.7537 1.5347 0
M  V30 24 O 2.8875 -0.2451 0.9243 0
M  V30 25 N 4.4931 -1.8134 0.9664 0
M  V30 26 C 3.9805 -4.1113 1.4143 0
M  V30 27 C 4.9792 -3.0782 1.1111 0
M  V30 28 O 6.1668 -3.3563 1.0021 0
M  V30 29 H -4.5036 0.6252 1.3764 0
M  V30 30 H -4.4534 3.8424 -0.4622 0
M  V30 31 H -2.9806 1.6013 -4.4241 0
M  V30 32 H -0.8025 3.2922 -3.4137 0
M  V30 33 H 1.3109 1.7991 -2.9476 0
M  V30 34 H 1.0432 0.4064 -0.9565 0
M  V30 35 H -0.196 1.5463 -0.3854 0
M  V30 36 H -1.4257 -0.6803 0.4532 0
M  V30 37 H 0.8789 0.8193 1.765 0
M  V30 38 H 0.3217 -3.0794 1.7404 0
M  V30 39 H -1.3518 1.4577 1.9522 0
M  V30 40 H -0.3446 -1.5189 3.1975 0
M  V30 41 H 1.3034 -0.9322 3.3012 0
M  V30 42 H 1.944 -4.5031 1.7511 0
M  V30 43 H 5.1596 -1.0892 0.7517 0
M  V30 44 H 4.3271 -5.1298 1.5242 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 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 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 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 18 20
M  V30 29 1 26 27
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 8 31
M  V30 33 1 9 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 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 23 42
M  V30 44 1 25 43
M  V30 45 1 26 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448381

>  <DATABASE_ID>
DB01965

>  <SMILES>
[H]N(P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O)P(O)(=O)OP(O)(O)=O

$$$$
