DB00452
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 91 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1008 3.0212 0.7943 0
M  V30 2 C -3.0326 1.703 1.3384 0 CFG=2
M  V30 3 C -4.4284 3.4193 0.4199 0 CFG=1
M  V30 4 O -3.5099 0.7568 0.3756 0
M  V30 5 C -3.8798 1.5959 2.6293 0 CFG=2
M  V30 6 C -5.3793 3.36 1.6292 0 CFG=2
M  V30 7 C -4.3709 4.8535 -0.1546 0
M  V30 8 C -2.4614 0.2386 -0.4586 0 CFG=1
M  V30 9 N -3.811 0.2565 3.2592 0
M  V30 10 C -5.3317 1.9775 2.2967 0 CFG=2
M  V30 11 O -6.7381 3.6412 1.2587 0
M  V30 12 N -3.6526 4.921 -1.4351 0
M  V30 13 C -1.7908 -0.9882 0.2143 0 CFG=2
M  V30 14 C -3.0943 -0.08 -1.8401 0 CFG=1
M  V30 15 O -6.1293 1.9913 3.4933 0
M  V30 16 O -0.5481 -1.2406 -0.4613 0
M  V30 17 C -2.724 -2.2255 0.2264 0 CFG=1
M  V30 18 N -2.1012 -0.2503 -2.9154 0
M  V30 19 C -4.0123 -1.3101 -1.7617 0
M  V30 20 C 0.4014 -1.9485 0.3326 0 CFG=2
M  V30 21 O -3.7845 -2.0315 1.1794 0
M  V30 22 C -3.3374 -2.5516 -1.156 0 CFG=1
M  V30 23 O 0.8863 -1.0955 1.3803 0
M  V30 24 C 1.6278 -2.2696 -0.5176 0 CFG=2
M  V30 25 N -2.3421 -3.1279 -2.0697 0
M  V30 26 C 2.0271 -0.3621 0.859 0 CFG=1
M  V30 27 O 2.4237 -3.2914 0.1036 0
M  V30 28 C 2.3394 -0.9161 -0.5441 0 CFG=1
M  V30 29 C 1.6167 1.1144 0.8535 0
M  V30 30 O 3.7094 -1.1203 -0.9016 0
M  V30 31 O 1.2387 1.516 2.1722 0
M  V30 32 C 4.533 0.0322 -0.772 0 CFG=1
M  V30 33 O 5.1513 0.0651 0.5121 0
M  V30 34 C 5.5653 0.0931 -1.9331 0 CFG=2
M  V30 35 C 6.1779 -0.9155 0.7457 0 CFG=2
M  V30 36 N 4.921 0.008 -3.2647 0
M  V30 37 C 6.6316 -0.9965 -1.7392 0 CFG=2
M  V30 38 C 7.2562 -0.8521 -0.3469 0 CFG=2
M  V30 39 C 5.6572 -2.3614 0.9762 0
M  V30 40 O 7.6861 -0.8684 -2.7107 0
M  V30 41 O 8.2615 -1.8524 -0.1671 0
M  V30 42 N 4.5568 -2.46 1.9478 0
M  V30 43 H -1.9847 1.5087 1.597 0
M  V30 44 H -4.8009 2.7565 -0.3725 0
M  V30 45 H -3.4994 2.3143 3.3668 0
M  V30 46 H -5.0945 4.1183 2.3693 0
M  V30 47 H -5.3808 5.2476 -0.3098 0
M  V30 48 H -3.8545 5.511 0.5538 0
M  V30 49 H -1.712 1.0265 -0.6191 0
M  V30 50 H -3.9835 -0.4528 2.5338 0
M  V30 51 H -4.6037 0.1879 3.9032 0
M  V30 52 H -5.7925 1.2304 1.638 0
M  V30 53 H -7.0192 2.9676 0.613 0
M  V30 54 H -3.6271 5.889 -1.7525 0
M  V30 55 H -4.1583 4.3938 -2.1433 0
M  V30 56 H -1.5817 -0.7185 1.2568 0
M  V30 57 H -3.7227 0.7744 -2.1248 0
M  V30 58 H -6.9089 2.5455 3.2944 0
M  V30 59 H -2.1666 -3.1018 0.5751 0
M  V30 60 H -1.4912 0.5687 -2.9362 0
M  V30 61 H -2.581 -0.2611 -3.8157 0
M  V30 62 H -4.887 -1.0544 -1.1484 0
M  V30 63 H -4.4149 -1.5466 -2.7559 0
M  V30 64 H -0.0287 -2.8506 0.7767 0
M  V30 65 H -4.1989 -2.9034 1.312 0
M  V30 66 H -4.1181 -3.3097 -1.0149 0
M  V30 67 H 1.373 -2.6146 -1.5242 0
M  V30 68 H -2.7889 -3.3361 -2.9624 0
M  V30 69 H -1.6769 -2.3747 -2.303 0
M  V30 70 H 2.8402 -0.5059 1.5725 0
M  V30 71 H 3.0673 -2.845 0.6993 0
M  V30 72 H 1.8768 -0.2837 -1.3134 0
M  V30 73 H 2.4284 1.7665 0.5254 0
M  V30 74 H 0.7485 1.2821 0.2086 0
M  V30 75 H 0.7251 0.7681 2.538 0
M  V30 76 H 3.9185 0.9345 -0.8613 0
M  V30 77 H 6.0715 1.0665 -1.8903 0
M  V30 78 H 6.6531 -0.6176 1.6897 0
M  V30 79 H 4.4291 -0.8853 -3.3333 0
M  V30 80 H 5.6266 0.0333 -3.9964 0
M  V30 81 H 6.2148 -2.0018 -1.8705 0
M  V30 82 H 7.7667 0.118 -0.2893 0
M  V30 83 H 6.4857 -2.9802 1.3401 0
M  V30 84 H 5.316 -2.8143 0.0418 0
M  V30 85 H 7.3205 -1.1678 -3.5613 0
M  V30 86 H 8.8174 -1.7989 -0.9709 0
M  V30 87 H 4.5175 -3.4191 2.2999 0
M  V30 88 H 4.7782 -1.8782 2.7583 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 6 10
M  V30 43 1 19 22
M  V30 44 1 26 28
M  V30 45 1 37 38
M  V30 46 1 2 43
M  V30 47 1 3 44
M  V30 48 1 5 45
M  V30 49 1 6 46
M  V30 50 1 7 47
M  V30 51 1 7 48
M  V30 52 1 8 49
M  V30 53 1 9 50
M  V30 54 1 9 51
M  V30 55 1 10 52
M  V30 56 1 11 53
M  V30 57 1 12 54
M  V30 58 1 12 55
M  V30 59 1 13 56
M  V30 60 1 14 57
M  V30 61 1 15 58
M  V30 62 1 17 59
M  V30 63 1 18 60
M  V30 64 1 18 61
M  V30 65 1 19 62
M  V30 66 1 19 63
M  V30 67 1 20 64
M  V30 68 1 21 65
M  V30 69 1 22 66
M  V30 70 1 24 67
M  V30 71 1 25 68
M  V30 72 1 25 69
M  V30 73 1 26 70
M  V30 74 1 27 71
M  V30 75 1 28 72
M  V30 76 1 29 73
M  V30 77 1 29 74
M  V30 78 1 31 75
M  V30 79 1 32 76
M  V30 80 1 34 77
M  V30 81 1 35 78
M  V30 82 1 36 79
M  V30 83 1 36 80
M  V30 84 1 37 81
M  V30 85 1 38 82
M  V30 86 1 39 83
M  V30 87 1 39 84
M  V30 88 1 40 85
M  V30 89 1 41 86
M  V30 90 1 42 87
M  V30 91 1 42 88
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(19 2 3 5 6 8 10 13 14 17 20 22 24 26 28 32 34 35 37 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8378

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

>  <DRUGBANK_ID>
DB00452

$$$$
DB00284
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 -0.7967 -1.0359 8.4707 0
M  V30 2 C -0.5001 -1.1003 7.2799 0
M  V30 3 C -0.5927 0.0829 6.3349 0 CFG=2
M  V30 4 O -1.2183 -0.3172 5.11 0
M  V30 5 C 0.8282 0.6252 6.0769 0 CFG=1
M  V30 6 O 1.4858 -0.3268 5.2134 0
M  V30 7 C 0.7795 2.0282 5.4091 0 CFG=2
M  V30 8 O 0.0775 1.8309 4.1663 0
M  V30 9 C 2.17 2.6654 5.1433 0 CFG=2
M  V30 10 C -0.4798 2.9917 3.565 0 CFG=1
M  V30 11 O 2.9799 1.7802 4.3469 0
M  V30 12 C 2.9534 3.0188 6.4121 0
M  V30 13 O 0.4685 3.6163 2.7007 0
M  V30 14 C -1.735 2.566 2.7808 0 CFG=2
M  V30 15 O 3.4289 1.8515 7.0679 0
M  V30 16 C 0.903 2.7225 1.6511 0 CFG=1
M  V30 17 O -2.6577 1.8384 3.6073 0
M  V30 18 C -1.3635 1.6984 1.5732 0 CFG=2
M  V30 19 C -0.2685 2.3684 0.7251 0 CFG=2
M  V30 20 C 2.0719 3.3951 0.9322 0
M  V30 21 O -2.5413 1.4874 0.7672 0
M  V30 22 O 0.156 1.4326 -0.2686 0
M  V30 23 O 3.0713 3.729 1.9076 0
M  V30 24 C 0.1737 1.9385 -1.6031 0 CFG=1
M  V30 25 O 1.2441 1.3353 -2.3281 0
M  V30 26 C -1.1376 1.6844 -2.3535 0 CFG=2
M  V30 27 C 1.1303 -0.0948 -2.4072 0 CFG=1
M  V30 28 O -2.2717 2.3218 -1.7462 0
M  V30 29 C -1.4036 0.1806 -2.4952 0 CFG=2
M  V30 30 C -0.1841 -0.5571 -3.117 0 CFG=2
M  V30 31 C 2.3903 -0.566 -3.1363 0
M  V30 32 O -2.5735 0.0528 -3.3307 0
M  V30 33 N -0.262 -2.033 -3.0553 0
M  V30 34 C -1.4605 -2.6983 -3.5905 0 CFG=1
M  V30 35 C -1.5671 -2.4597 -5.0797 0
M  V30 36 C -1.4502 -4.2296 -3.2782 0 CFG=2
M  V30 37 C -1.3612 -3.3897 -6.0358 0
M  V30 38 O -1.0668 -4.5072 -1.9205 0
M  V30 39 C -0.5192 -4.9819 -4.2323 0 CFG=2
M  V30 40 C -1.0004 -4.8119 -5.6833 0 CFG=2
M  V30 41 C -1.5097 -3.0458 -7.4891 0
M  V30 42 O -0.5103 -6.3798 -3.8748 0
M  V30 43 O 0.0342 -5.2962 -6.5431 0
M  V30 44 O -2.1615 -4.1185 -8.1558 0
M  V30 45 H -0.0944 -2.0302 6.8458 0
M  V30 46 H -1.225 0.8412 6.8092 0
M  V30 47 H -0.4879 -0.7173 4.5887 0
M  V30 48 H 1.3737 0.664 7.0227 0
M  V30 49 H 2.2069 0.1651 4.7601 0
M  V30 50 H 0.1919 2.6959 6.0521 0
M  V30 51 H 2.0347 3.5931 4.5799 0
M  V30 52 H -0.7773 3.7078 4.3394 0
M  V30 53 H 3.2167 2.2723 3.5296 0
M  V30 54 H 3.8327 3.6177 6.1521 0
M  V30 55 H 2.3406 3.5949 7.1118 0
M  V30 56 H -2.263 3.4583 2.4234 0
M  V30 57 H 3.9053 1.3363 6.3866 0
M  V30 58 H 1.3102 1.8092 2.1042 0
M  V30 59 H -2.1469 1.1332 4.069 0
M  V30 60 H -1.0435 0.6984 1.8918 0
M  V30 61 H -0.6874 3.2761 0.2709 0
M  V30 62 H 2.5278 2.7314 0.1925 0
M  V30 63 H 1.7643 4.3232 0.4394 0
M  V30 64 H -3.2315 1.1982 1.4026 0
M  V30 65 H 2.6723 4.4498 2.4316 0
M  V30 66 H 0.383 3.0142 -1.5856 0
M  V30 67 H -1.0566 2.1153 -3.3596 0
M  V30 68 H 1.1664 -0.5018 -1.388 0
M  V30 69 H -2.4076 1.9019 -0.8647 0
M  V30 70 H -1.6609 -0.2551 -1.5221 0
M  V30 71 H -0.12 -0.2542 -4.1705 0
M  V30 72 H 2.3908 -0.219 -4.1754 0
M  V30 73 H 2.4933 -1.6541 -3.1288 0
M  V30 74 H 3.2833 -0.1409 -2.6641 0
M  V30 75 H -3.2204 0.692 -2.971 0
M  V30 76 H 0.5659 -2.4615 -3.4586 0
M  V30 77 H -2.3472 -2.3099 -3.0805 0
M  V30 78 H -1.8497 -1.4484 -5.3671 0
M  V30 79 H -2.4697 -4.6247 -3.3819 0
M  V30 80 H -0.8521 -5.4609 -1.9148 0
M  V30 81 H 0.5179 -4.6457 -4.1144 0
M  V30 82 H -1.872 -5.4592 -5.8454 0
M  V30 83 H -2.1027 -2.1361 -7.6328 0
M  V30 84 H -0.5269 -2.9014 -7.9487 0
M  V30 85 H 0.0111 -6.8124 -4.5794 0
M  V30 86 H -0.3863 -5.3622 -7.4229 0
M  V30 87 H -2.4537 -3.7697 -9.0163 0
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 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 18 19
M  V30 45 1 29 30
M  V30 46 1 39 40
M  V30 47 1 2 45
M  V30 48 1 3 46
M  V30 49 1 4 47
M  V30 50 1 5 48
M  V30 51 1 6 49
M  V30 52 1 7 50
M  V30 53 1 9 51
M  V30 54 1 10 52
M  V30 55 1 11 53
M  V30 56 1 12 54
M  V30 57 1 12 55
M  V30 58 1 14 56
M  V30 59 1 15 57
M  V30 60 1 16 58
M  V30 61 1 17 59
M  V30 62 1 18 60
M  V30 63 1 19 61
M  V30 64 1 20 62
M  V30 65 1 20 63
M  V30 66 1 21 64
M  V30 67 1 23 65
M  V30 68 1 24 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 30 71
M  V30 74 1 31 72
M  V30 75 1 31 73
M  V30 76 1 31 74
M  V30 77 1 32 75
M  V30 78 1 33 76
M  V30 79 1 34 77
M  V30 80 1 35 78
M  V30 81 1 36 79
M  V30 82 1 38 80
M  V30 83 1 39 81
M  V30 84 1 40 82
M  V30 85 1 41 83
M  V30 86 1 41 84
M  V30 87 1 42 85
M  V30 88 1 43 86
M  V30 89 1 44 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 3 5 7 9 10 14 16 18 19 24 26 27 29 30 34 36 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9811704

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

>  <DRUGBANK_ID>
DB00284

$$$$
DB00479
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 83 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9504 -4.6003 -0.5543 0
M  V30 2 C 1.149 -3.9615 -1.588 0
M  V30 3 N 0.6528 -2.704 -1.8087 0
M  V30 4 C 2.0363 -4.526 -2.7116 0 CFG=1
M  V30 5 C -0.1137 -1.9661 -0.8153 0 CFG=1
M  V30 6 O 2.5564 -5.8028 -2.3343 0
M  V30 7 C 1.2569 -4.6686 -4.0197 0
M  V30 8 C 0.8037 -1.2656 0.2152 0 CFG=2
M  V30 9 C -1.0521 -0.9571 -1.4914 0
M  V30 10 C 2.1483 -5.1705 -5.1535 0
M  V30 11 O 0.0015 -0.7542 1.2856 0
M  V30 12 C 1.5817 -0.0823 -0.4119 0 CFG=1
M  V30 13 C -0.3028 0.1936 -2.1779 0 CFG=1
M  V30 14 N 1.393 -5.216 -6.4054 0
M  V30 15 C -0.241 -1.6959 2.3305 0 CFG=1
M  V30 16 O 2.6505 -0.5784 -1.2312 0
M  V30 17 C 0.6816 0.8979 -1.2063 0 CFG=1
M  V30 18 N 0.3597 -0.2958 -3.4053 0
M  V30 19 O 0.8242 -1.654 3.2912 0
M  V30 20 C -1.5789 -1.3694 3.0242 0 CFG=2
M  V30 21 O -0.09 1.6947 -0.2929 0
M  V30 22 C 0.9882 -0.3401 3.8664 0 CFG=1
M  V30 23 O -2.6916 -1.4391 2.1222 0
M  V30 24 C -1.5009 0.0349 3.6413 0 CFG=2
M  V30 25 C 0.48 2.9831 -0.0473 0 CFG=1
M  V30 26 C -0.2952 0.1127 4.5988 0 CFG=2
M  V30 27 C 2.1946 -0.4084 4.8084 0
M  V30 28 N -2.7861 0.3815 4.3088 0
M  V30 29 O 0.0616 3.8922 -1.0743 0
M  V30 30 C 0.0736 3.5186 1.3397 0 CFG=2
M  V30 31 O -0.1906 1.4508 5.1013 0
M  V30 32 O 1.9492 -1.3323 5.8686 0
M  V30 33 C -1.3715 4.0768 -1.0891 0 CFG=1
M  V30 34 O 0.5364 2.6712 2.3958 0
M  V30 35 C -1.4426 3.6886 1.3939 0 CFG=2
M  V30 36 C -1.8873 4.6185 0.2588 0 CFG=2
M  V30 37 C -1.721 4.9953 -2.2775 0
M  V30 38 O -1.8095 4.2576 2.663 0
M  V30 39 O -3.3149 4.7266 0.2914 0
M  V30 40 N -1.1907 6.3537 -2.1216 0
M  V30 41 H 0.9842 -2.1572 -2.6039 0
M  V30 42 H 2.8862 -3.8459 -2.8392 0
M  V30 43 H -0.7476 -2.6939 -0.2944 0
M  V30 44 H 2.2868 -5.932 -1.4003 0
M  V30 45 H 0.4279 -5.3741 -3.8742 0
M  V30 46 H 0.8106 -3.7073 -4.3026 0
M  V30 47 H 1.5376 -1.9804 0.6114 0
M  V30 48 H -1.7312 -0.5364 -0.7383 0
M  V30 49 H -1.6928 -1.4737 -2.2185 0
M  V30 50 H 2.5344 -6.171 -4.9317 0
M  V30 51 H 3.0054 -4.5011 -5.2836 0
M  V30 52 H 2.0521 0.4722 0.4103 0
M  V30 53 H -1.0546 0.9277 -2.4955 0
M  V30 54 H 1.993 -5.5967 -7.137 0
M  V30 55 H 0.6241 -5.8792 -6.3061 0
M  V30 56 H -0.2981 -2.7125 1.9258 0
M  V30 57 H 3.1776 0.1862 -1.519 0
M  V30 58 H 1.3155 1.5581 -1.8149 0
M  V30 59 H -0.3545 -0.6678 -4.0363 0
M  V30 60 H 0.7685 0.497 -3.9028 0
M  V30 61 H -1.757 -2.1064 3.818 0
M  V30 62 H 1.2517 0.3681 3.0747 0
M  V30 63 H -3.3579 -0.8365 2.5145 0
M  V30 64 H -1.3917 0.7804 2.8453 0
M  V30 65 H 1.5744 2.9137 -0.0717 0
M  V30 66 H -0.4936 -0.5496 5.4517 0
M  V30 67 H 3.0837 -0.7556 4.2714 0
M  V30 68 H 2.4177 0.5678 5.248 0
M  V30 69 H -2.8911 -0.1938 5.1458 0
M  V30 70 H -2.6651 1.3332 4.6738 0
M  V30 71 H 0.5454 4.4961 1.5021 0
M  V30 72 H 0.3874 1.4129 5.8856 0
M  V30 73 H 1.7924 -2.1913 5.4295 0
M  V30 74 H -1.8511 3.112 -1.3009 0
M  V30 75 H -0.0222 2.8839 3.1746 0
M  V30 76 H -1.9555 2.7211 1.341 0
M  V30 77 H -1.4831 5.6179 0.4641 0
M  V30 78 H -1.2961 4.5697 -3.194 0
M  V30 79 H -2.8067 5.0515 -2.4081 0
M  V30 80 H -2.7642 4.4545 2.5788 0
M  V30 81 H -3.5401 5.5232 -0.2257 0
M  V30 82 H -1.3143 6.863 -2.9972 0
M  V30 83 H -0.1789 6.2821 -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 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 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 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 13 17
M  V30 41 1 24 26
M  V30 42 1 35 36
M  V30 43 1 3 41
M  V30 44 1 4 42
M  V30 45 1 5 43
M  V30 46 1 6 44
M  V30 47 1 7 45
M  V30 48 1 7 46
M  V30 49 1 8 47
M  V30 50 1 9 48
M  V30 51 1 9 49
M  V30 52 1 10 50
M  V30 53 1 10 51
M  V30 54 1 12 52
M  V30 55 1 13 53
M  V30 56 1 14 54
M  V30 57 1 14 55
M  V30 58 1 15 56
M  V30 59 1 16 57
M  V30 60 1 17 58
M  V30 61 1 18 59
M  V30 62 1 18 60
M  V30 63 1 20 61
M  V30 64 1 22 62
M  V30 65 1 23 63
M  V30 66 1 24 64
M  V30 67 1 25 65
M  V30 68 1 26 66
M  V30 69 1 27 67
M  V30 70 1 27 68
M  V30 71 1 28 69
M  V30 72 1 28 70
M  V30 73 1 30 71
M  V30 74 1 31 72
M  V30 75 1 32 73
M  V30 76 1 33 74
M  V30 77 1 34 75
M  V30 78 1 35 76
M  V30 79 1 36 77
M  V30 80 1 37 78
M  V30 81 1 37 79
M  V30 82 1 38 80
M  V30 83 1 39 81
M  V30 84 1 40 82
M  V30 85 1 40 83
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(16 4 5 8 12 13 15 17 20 22 24 25 26 30 33 35 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
37768

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

>  <DRUGBANK_ID>
DB00479

$$$$
DB00684
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1089 3.4884 0.7127 0
M  V30 2 C 0.1857 2.8721 0.7792 0 CFG=2
M  V30 3 C -2.157 2.6048 1.1686 0 CFG=1
M  V30 4 O 0.2235 1.7078 -0.042 0
M  V30 5 C 0.5203 2.5054 2.2403 0 CFG=2
M  V30 6 C -1.938 2.2217 2.6483 0 CFG=2
M  V30 7 C -3.4879 3.3308 0.9493 0
M  V30 8 C 0.4702 1.9813 -1.4274 0 CFG=2
M  V30 9 O 1.8167 1.9076 2.3734 0
M  V30 10 C -0.5543 1.5584 2.7983 0 CFG=2
M  V30 11 O -2.9479 1.3366 3.1448 0
M  V30 12 O -3.5499 4.5138 1.7457 0
M  V30 13 C -0.2519 0.9125 -2.2829 0 CFG=1
M  V30 14 C 2.0013 1.9883 -1.6758 0 CFG=2
M  V30 15 N -0.241 1.197 4.2089 0
M  V30 16 O -0.3507 1.3276 -3.6521 0
M  V30 17 C 0.3883 -0.4915 -2.1843 0 CFG=2
M  V30 18 N 2.3371 2.4945 -3.0227 0
M  V30 19 C 2.5875 0.5821 -1.4506 0
M  V30 20 O 0.0678 -1.0571 -0.9024 0
M  V30 21 C 1.9331 -0.4917 -2.3352 0 CFG=2
M  V30 22 C -0.8831 -2.118 -0.985 0 CFG=1
M  V30 23 N 2.3771 -0.3143 -3.7355 0
M  V30 24 O -0.2208 -3.346 -1.2913 0
M  V30 25 C -1.677 -2.2663 0.3473 0 CFG=2
M  V30 26 C 0.7522 -3.7152 -0.297 0 CFG=1
M  V30 27 N -2.4616 -1.0754 0.7093 0
M  V30 28 C -0.7152 -2.6346 1.4768 0
M  V30 29 C 0.094 -3.8752 1.09 0 CFG=2
M  V30 30 C 1.4287 -5.0352 -0.7347 0
M  V30 31 O 1.0687 -4.1364 2.1002 0
M  V30 32 N 2.2379 -4.8827 -1.9542 0
M  V30 33 H 0.9272 3.6005 0.432 0
M  V30 34 H -2.1788 1.7093 0.538 0
M  V30 35 H 0.5297 3.4269 2.8373 0
M  V30 36 H -1.953 3.1238 3.2746 0
M  V30 37 H -3.5949 3.6338 -0.0977 0
M  V30 38 H -4.3389 2.6959 1.2122 0
M  V30 39 H 0.0536 2.9643 -1.6879 0
M  V30 40 H 1.7444 1.3578 3.1817 0
M  V30 41 H -0.5339 0.609 2.2506 0
M  V30 42 H -3.7484 1.8764 3.2814 0
M  V30 43 H -2.8069 5.0694 1.4393 0
M  V30 44 H -1.2832 0.834 -1.9163 0
M  V30 45 H 2.4735 2.6597 -0.9491 0
M  V30 46 H -0.3626 2.0232 4.7967 0
M  V30 47 H -0.9949 0.5684 4.5083 0
M  V30 48 H 0.5031 1.7531 -3.8737 0
M  V30 49 H -0.0176 -1.1243 -2.9858 0
M  V30 50 H 2.4867 1.6702 -3.6297 0
M  V30 51 H 3.2675 2.9152 -2.9819 0
M  V30 52 H 3.6733 0.5986 -1.6157 0
M  V30 53 H 2.4549 0.3028 -0.3969 0
M  V30 54 H 2.309 -1.4678 -2.0051 0
M  V30 55 H -1.6104 -1.919 -1.7826 0
M  V30 56 H 3.355 -0.6041 -3.8025 0
M  V30 57 H 1.8667 -0.9817 -4.3212 0
M  V30 58 H -2.3799 -3.1015 0.227 0
M  V30 59 H 1.5332 -2.9458 -0.2391 0
M  V30 60 H -3.2208 -0.9486 0.0426 0
M  V30 61 H -2.8878 -1.1941 1.6285 0
M  V30 62 H -0.036 -1.801 1.7 0
M  V30 63 H -1.2594 -2.8313 2.4095 0
M  V30 64 H -0.5873 -4.7347 1.0649 0
M  V30 65 H 2.0794 -5.4151 0.0599 0
M  V30 66 H 0.6612 -5.7909 -0.9362 0
M  V30 67 H 1.5497 -3.3066 2.2727 0
M  V30 68 H 2.6716 -5.7773 -2.1763 0
M  V30 69 H 2.9968 -4.2283 -1.7749 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 6 10
M  V30 33 1 19 21
M  V30 34 1 28 29
M  V30 35 1 2 33
M  V30 36 1 3 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 7 37
M  V30 40 1 7 38
M  V30 41 1 8 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 11 42
M  V30 45 1 12 43
M  V30 46 1 13 44
M  V30 47 1 14 45
M  V30 48 1 15 46
M  V30 49 1 15 47
M  V30 50 1 16 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 18 51
M  V30 54 1 19 52
M  V30 55 1 19 53
M  V30 56 1 21 54
M  V30 57 1 22 55
M  V30 58 1 23 56
M  V30 59 1 23 57
M  V30 60 1 25 58
M  V30 61 1 26 59
M  V30 62 1 27 60
M  V30 63 1 27 61
M  V30 64 1 28 62
M  V30 65 1 28 63
M  V30 66 1 29 64
M  V30 67 1 30 65
M  V30 68 1 30 66
M  V30 69 1 31 67
M  V30 70 1 32 68
M  V30 71 1 32 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 2 3 5 6 8 10 13 14 17 21 22 25 26 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
36294

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

>  <DRUGBANK_ID>
DB00684

$$$$
DB00673
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.8553 -5.2259 -2.6104 0
M  V30 2 C -2.1407 -4.1669 -2.2082 0
M  V30 3 C -2.3506 -2.9322 -2.8056 0
M  V30 4 C -1.2005 -4.3183 -1.1986 0
M  V30 5 C -1.6032 -1.8298 -2.3866 0
M  V30 6 C -0.4513 -3.216 -0.7792 0
M  V30 7 C -0.6355 -1.9531 -1.3679 0
M  V30 8 C 0.1716 -0.7116 -0.9513 0 CFG=2
M  V30 9 N 1.5014 -0.5918 -1.6175 0
M  V30 10 C 0.319 -0.5239 0.6084 0 CFG=2
M  V30 11 C 2.501 -1.4613 -0.9823 0
M  V30 12 C 1.4398 -0.7138 -3.0795 0
M  V30 13 O 1.29 -1.4291 1.1608 0
M  V30 14 O -0.9502 -0.6978 1.2449 0
M  V30 15 C 2.5621 -1.2286 0.5369 0
M  V30 16 C 2.715 -0.1953 -3.7107 0
M  V30 17 C -0.9549 -0.2738 2.6093 0 CFG=1
M  V30 18 N 3.0154 1.0789 -3.7986 0
M  V30 19 N 3.6679 -1.0256 -4.2365 0
M  V30 20 C -1.1884 1.2252 2.6919 0
M  V30 21 C -2.0759 -1.0282 3.32 0
M  V30 22 C 4.2491 1.1111 -4.4221 0
M  V30 23 N 4.6417 -0.1839 -4.6904 0
M  V30 24 C -0.4401 2.0071 3.5841 0
M  V30 25 C -2.1579 1.852 1.8924 0
M  V30 26 O 4.9015 2.1043 -4.7009 0
M  V30 27 C -0.6401 3.3943 3.6768 0
M  V30 28 C -2.3773 3.2362 1.9643 0
M  V30 29 C -1.6188 3.996 2.8688 0
M  V30 30 C 0.1579 4.2165 4.6621 0
M  V30 31 C -3.441 3.8823 1.108 0
M  V30 32 F -0.4224 4.2514 5.8927 0
M  V30 33 F 1.4186 3.7385 4.8551 0
M  V30 34 F 0.3061 5.5147 4.2791 0
M  V30 35 F -3.5345 3.3276 -0.1322 0
M  V30 36 F -4.6807 3.7799 1.6604 0
M  V30 37 F -3.2299 5.2126 0.9053 0
M  V30 38 H -3.0962 -2.8329 -3.5878 0
M  V30 39 H -1.0598 -5.2902 -0.7367 0
M  V30 40 H -1.7845 -0.8656 -2.8584 0
M  V30 41 H 0.2666 -3.3585 0.024 0
M  V30 42 H -0.4271 0.1543 -1.2704 0
M  V30 43 H 0.6684 0.5023 0.7903 0
M  V30 44 H 2.2763 -2.5146 -1.1839 0
M  V30 45 H 3.4994 -1.2589 -1.3844 0
M  V30 46 H 0.6291 -0.0929 -3.4793 0
M  V30 47 H 1.2776 -1.7487 -3.4009 0
M  V30 48 H 3.2637 -1.9381 0.9872 0
M  V30 49 H 2.9232 -0.2188 0.7678 0
M  V30 50 H -0.0061 -0.5408 3.0909 0
M  V30 51 H 3.6679 -2.0348 -4.3063 0
M  V30 52 H -1.8977 -2.1079 3.265 0
M  V30 53 H -2.1488 -0.7407 4.374 0
M  V30 54 H -3.0472 -0.8487 2.8449 0
M  V30 55 H 5.5008 -0.4583 -5.1428 0
M  V30 56 H 0.3107 1.5335 4.2179 0
M  V30 57 H -2.7495 1.2498 1.2005 0
M  V30 58 H -1.7902 5.0715 2.9434 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 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 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 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 6 7
M  V30 38 1 13 15
M  V30 39 1 22 23
M  V30 40 1 28 29
M  V30 41 1 3 38
M  V30 42 1 4 39
M  V30 43 1 5 40
M  V30 44 1 6 41
M  V30 45 1 8 42
M  V30 46 1 10 43
M  V30 47 1 11 44
M  V30 48 1 11 45
M  V30 49 1 12 46
M  V30 50 1 12 47
M  V30 51 1 15 48
M  V30 52 1 15 49
M  V30 53 1 17 50
M  V30 54 1 19 51
M  V30 55 1 21 52
M  V30 56 1 21 53
M  V30 57 1 21 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 25 57
M  V30 61 1 29 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6918365

>  <SMILES>
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

>  <DRUGBANK_ID>
DB00673

$$$$
DB00243
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 1.0264 -4.1107 -0.7895 0
M  V30 2 C 0.2864 -3.2624 -0.2965 0
M  V30 3 N -0.4241 -3.4134 0.8856 0
M  V30 4 C 0.0301 -1.913 -0.9819 0
M  V30 5 C -0.4329 -4.5905 1.66 0
M  V30 6 N 1.0478 -0.9062 -0.619 0
M  V30 7 C -1.6803 -5.2 1.9179 0
M  V30 8 C 0.7456 -5.1158 2.226 0
M  V30 9 C 0.9463 0.2531 -1.532 0
M  V30 10 C 0.9075 -0.4324 0.7708 0
M  V30 11 C -1.7289 -6.3559 2.7111 0
M  V30 12 C -2.9624 -4.6558 1.3483 0
M  V30 13 C 0.6633 -6.2878 2.9964 0
M  V30 14 C 2.1043 -4.5005 2.0299 0
M  V30 15 C 1.9387 1.3844 -1.1785 0
M  V30 16 C 1.8963 0.7063 1.1152 0
M  V30 17 C -0.563 -6.9009 3.2401 0
M  V30 18 N 1.7537 1.8625 0.2073 0
M  V30 19 C 2.7109 2.9247 0.5655 0
M  V30 20 C 2.4777 4.3317 -0.0446 0 CFG=1
M  V30 21 O 2.9972 4.4162 -1.3767 0
M  V30 22 C 1.018 4.8162 -0.0036 0
M  V30 23 O 0.3069 4.2276 -1.0958 0
M  V30 24 C -1.0386 4.4646 -1.202 0
M  V30 25 C -1.6975 3.8027 -2.2589 0
M  V30 26 C -1.7638 5.3072 -0.3534 0
M  V30 27 O -0.9119 2.9991 -3.0498 0
M  V30 28 C -3.0722 3.9911 -2.4395 0
M  V30 29 C -3.1348 5.4882 -0.5445 0
M  V30 30 C -1.5318 2.3608 -4.1568 0
M  V30 31 C -3.7873 4.8314 -1.5835 0
M  V30 32 H -1.0951 -2.7004 1.1362 0
M  V30 33 H 0.0691 -2.1163 -2.0601 0
M  V30 34 H -0.9853 -1.5604 -0.7622 0
M  V30 35 H 1.1567 -0.0728 -2.558 0
M  V30 36 H -0.0748 0.658 -1.5206 0
M  V30 37 H -0.1168 -0.0808 0.955 0
M  V30 38 H 1.1021 -1.2526 1.4687 0
M  V30 39 H -2.6779 -6.8477 2.9131 0
M  V30 40 H -2.8945 -4.5798 0.2582 0
M  V30 41 H -3.8136 -5.3061 1.5771 0
M  V30 42 H -3.176 -3.6689 1.7714 0
M  V30 43 H 1.5649 -6.7271 3.4187 0
M  V30 44 H 2.0478 -3.4117 1.9496 0
M  V30 45 H 2.5829 -4.9111 1.1363 0
M  V30 46 H 2.7512 -4.7099 2.8895 0
M  V30 47 H 2.9655 1.0253 -1.3299 0
M  V30 48 H 1.7695 2.1911 -1.8947 0
M  V30 49 H 2.9228 0.3162 1.0875 0
M  V30 50 H 1.6949 1.0231 2.146 0
M  V30 51 H -0.6081 -7.8043 3.8426 0
M  V30 52 H 3.7357 2.5994 0.3428 0
M  V30 53 H 2.6536 3.0655 1.6535 0
M  V30 54 H 3.0757 5.0285 0.5555 0
M  V30 55 H 2.2403 4.2101 -1.961 0
M  V30 56 H 1.0125 5.9043 -0.1417 0
M  V30 57 H 0.5628 4.5603 0.9602 0
M  V30 58 H -1.2905 5.841 0.4633 0
M  V30 59 H -3.6176 3.4992 -3.2374 0
M  V30 60 H -3.6929 6.1451 0.1183 0
M  V30 61 H -2.3006 1.6554 -3.8249 0
M  V30 62 H -0.7632 1.7885 -4.6849 0
M  V30 63 H -1.9417 3.0942 -4.859 0
M  V30 64 H -4.855 4.9746 -1.7308 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 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 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 13 17
M  V30 32 1 16 18
M  V30 33 1 29 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 16 50
M  V30 53 1 17 51
M  V30 54 1 19 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 22 57
M  V30 60 1 26 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 65 1 30 63
M  V30 66 1 31 64
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>
56959

>  <SMILES>
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1

>  <DRUGBANK_ID>
DB00243

$$$$
DB00581
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 -0.876 -0.2388 2.3109 0
M  V30 2 C -0.4292 -1.0527 1.2235 0 CFG=1
M  V30 3 C 0.1398 0.513 2.9998 0 CFG=1
M  V30 4 O 0.0754 -0.2819 0.1287 0
M  V30 5 C 0.6365 -2.0571 1.7069 0 CFG=2
M  V30 6 C 1.3081 -0.3727 3.4695 0 CFG=1
M  V30 7 C 0.5713 1.7816 2.2399 0
M  V30 8 C -0.992 0.3035 -0.65 0 CFG=1
M  V30 9 O 0.0608 -2.993 2.6285 0
M  V30 10 C 1.8068 -1.325 2.3733 0 CFG=2
M  V30 11 O 2.3898 0.4145 3.9718 0
M  V30 12 O -0.5562 2.509 1.7531 0
M  V30 13 C -0.433 1.4325 -1.4977 0 CFG=2
M  V30 14 C -1.4703 -0.6862 -1.7222 0 CFG=2
M  V30 15 O 2.6072 -0.5837 1.4387 0
M  V30 16 O -1.5124 2.2915 -1.9056 0
M  V30 17 C 0.1439 0.6871 -2.7117 0 CFG=1
M  V30 18 O -0.6076 -0.5269 -2.8786 0
M  V30 19 C -2.9163 -0.4553 -2.1723 0
M  V30 20 O -0.03 1.4927 -3.8799 0
M  V30 21 C 1.6297 0.3147 -2.5632 0
M  V30 22 O -3.2935 -1.4965 -3.0768 0
M  V30 23 O 2.0698 -0.3072 -3.7816 0
M  V30 24 H -1.3026 -1.6303 0.898 0
M  V30 25 H -0.3634 0.8828 3.9031 0
M  V30 26 H 1.0122 -2.6225 0.8465 0
M  V30 27 H 0.9421 -0.9862 4.3023 0
M  V30 28 H 1.1403 2.4486 2.8958 0
M  V30 29 H 1.2015 1.5604 1.378 0
M  V30 30 H -1.8034 0.6371 0.007 0
M  V30 31 H -0.6077 -2.5241 3.1637 0
M  V30 32 H 2.4858 -2.0511 2.8358 0
M  V30 33 H 3.0778 0.4133 3.2737 0
M  V30 34 H -1.2294 2.5227 2.4556 0
M  V30 35 H 0.3158 2.0493 -0.993 0
M  V30 36 H -1.3524 -1.7274 -1.4036 0
M  V30 37 H 2.0486 -0.3629 0.6678 0
M  V30 38 H -1.2929 2.5562 -2.8255 0
M  V30 39 H -3.603 -0.4868 -1.3214 0
M  V30 40 H -3.0478 0.4897 -2.7048 0
M  V30 41 H 0.6457 1.1683 -4.508 0
M  V30 42 H 1.8087 -0.3946 -1.7517 0
M  V30 43 H 2.2472 1.2056 -2.4154 0
M  V30 44 H -2.6403 -1.465 -3.8017 0
M  V30 45 H 1.4732 -1.0692 -3.9228 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 17 18
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 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 23 45
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>
11333

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

>  <DRUGBANK_ID>
DB00581

$$$$
DB00728
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 91 96 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.201 5.534 -1.4414 0
M  V30 2 C 1.9499 4.683 -1.8956 0
M  V30 3 O 1.6092 3.3774 -2.078 0
M  V30 4 C 3.3348 4.9384 -2.4029 0
M  V30 5 C 0.4209 2.9292 -1.4161 0 CFG=2
M  V30 6 C 0.6747 1.5592 -0.7162 0 CFG=2
M  V30 7 C -0.8614 2.6952 -2.3115 0 CFG=1
M  V30 8 C -0.7629 1.0187 -0.6023 0 CFG=1
M  V30 9 C 1.2442 1.6815 0.7079 0
M  V30 10 C 1.629 0.6726 -1.5566 0
M  V30 11 N -0.8013 3.0364 -3.8281 0 CHG=1
M  V30 12 C -1.3329 1.2511 -1.9989 0
M  V30 13 C -0.8171 -0.3856 0.0086 0 CFG=1
M  V30 14 C 1.1841 0.3437 1.4704 0
M  V30 15 C -2.2122 2.8395 -4.4706 0
M  V30 16 C -0.5297 4.5598 -3.9919 0
M  V30 17 C 0.2392 2.1908 -4.5852 0
M  V30 18 C -0.2221 -0.3123 1.4564 0 CFG=2
M  V30 19 C -2.2449 -0.9507 0.0095 0
M  V30 20 C -2.7711 4.2354 -4.6611 0
M  V30 21 C -1.5503 5.0539 -4.998 0
M  V30 22 C 0.4525 2.5381 -6.0302 0
M  V30 23 C -0.3028 -1.7 2.2028 0 CFG=2
M  V30 24 C -2.3492 -2.2779 0.7597 0
M  V30 25 C 0.1162 1.756 -7.066 0
M  V30 26 C -1.8016 -2.1341 2.1831 0 CFG=1
M  V30 27 C 0.1222 -1.5436 3.6988 0
M  V30 28 C 0.6151 -2.7334 1.504 0
M  V30 29 C -2.076 -3.3832 3.0349 0
M  V30 30 C -0.1314 -2.7859 4.6121 0 CFG=1
M  V30 31 C -1.6398 -3.1671 4.4873 0 CFG=1
M  V30 32 N 0.8338 -3.8916 4.3499 0
M  V30 33 O -2.4517 -2.1231 5.049 0
M  V30 34 C 0.4797 -5.1546 5.0432 0
M  V30 35 C 2.214 -3.5213 4.7634 0
M  V30 36 C 1.5315 -6.2586 4.8363 0
M  V30 37 C 3.2173 -4.6664 4.5514 0
M  V30 38 O 2.8239 -5.8343 5.2759 0
M  V30 39 H 4.0325 4.2283 -1.9512 0
M  V30 40 H 3.3501 4.852 -3.4919 0
M  V30 41 H 3.6437 5.9485 -2.119 0
M  V30 42 H 0.1291 3.645 -0.6344 0
M  V30 43 H -1.6407 3.3628 -1.9139 0
M  V30 44 H -1.3332 1.6778 0.074 0
M  V30 45 H 2.2792 2.0432 0.6796 0
M  V30 46 H 0.6734 2.427 1.2772 0
M  V30 47 H 1.7582 -0.3289 -1.1382 0
M  V30 48 H 2.6295 1.1174 -1.6089 0
M  V30 49 H 1.2796 0.5349 -2.5811 0
M  V30 50 H -0.9633 0.5041 -2.7041 0
M  V30 51 H -2.4254 1.1823 -1.983 0
M  V30 52 H -0.2128 -1.0579 -0.6075 0
M  V30 53 H 1.4926 0.542 2.5028 0
M  V30 54 H 1.9291 -0.3421 1.0556 0
M  V30 55 H -2.0978 2.3295 -5.4301 0
M  V30 56 H -2.8453 2.2287 -3.8254 0
M  V30 57 H 0.5055 4.726 -4.2988 0
M  V30 58 H -0.7158 5.0412 -3.0272 0
M  V30 59 H -0.0778 1.1474 -4.4977 0
M  V30 60 H 1.197 2.2984 -4.0764 0
M  V30 61 H -0.8688 0.3789 2.0206 0
M  V30 62 H -2.9292 -0.2256 0.469 0
M  V30 63 H -2.5908 -1.0999 -1.02 0
M  V30 64 H -3.2303 4.5926 -3.7316 0
M  V30 65 H -3.5296 4.271 -5.4483 0
M  V30 66 H -1.7309 6.1287 -4.9025 0
M  V30 67 H -1.2221 4.8591 -6.0245 0
M  V30 68 H 0.9758 3.4669 -6.248 0
M  V30 69 H -1.8191 -3.0652 0.2124 0
M  V30 70 H -3.4036 -2.5785 0.7934 0
M  V30 71 H -0.3706 0.7927 -6.9394 0
M  V30 72 H 0.3372 2.0604 -8.0873 0
M  V30 73 H -2.382 -1.3195 2.6438 0
M  V30 74 H -0.4381 -0.7004 4.1286 0
M  V30 75 H 1.1685 -1.2334 3.7646 0
M  V30 76 H 0.487 -2.7506 0.4193 0
M  V30 77 H 0.4274 -3.7565 1.837 0
M  V30 78 H 1.6715 -2.518 1.6971 0
M  V30 79 H -1.5841 -4.2653 2.6124 0
M  V30 80 H -3.155 -3.5843 3.0188 0
M  V30 81 H 0.0201 -2.4476 5.6476 0
M  V30 82 H -1.8815 -4.0585 5.0728 0
M  V30 83 H -2.2827 -2.1107 6.0076 0
M  V30 84 H 0.3679 -4.9655 6.1186 0
M  V30 85 H -0.4648 -5.5506 4.6586 0
M  V30 86 H 2.5801 -2.6671 4.188 0
M  V30 87 H 2.2172 -3.2434 5.8256 0
M  V30 88 H 1.2568 -7.1435 5.4197 0
M  V30 89 H 1.586 -6.56 3.7831 0
M  V30 90 H 3.3202 -4.9124 3.4874 0
M  V30 91 H 4.2038 -4.3657 4.9188 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 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 11 16
M  V30 16 1 11 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 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 8 12
M  V30 39 1 14 18
M  V30 40 1 20 21
M  V30 41 1 24 26
M  V30 42 1 30 31
M  V30 43 1 37 38
M  V30 44 1 4 39
M  V30 45 1 4 40
M  V30 46 1 4 41
M  V30 47 1 5 42
M  V30 48 1 7 43
M  V30 49 1 8 44
M  V30 50 1 9 45
M  V30 51 1 9 46
M  V30 52 1 10 47
M  V30 53 1 10 48
M  V30 54 1 10 49
M  V30 55 1 12 50
M  V30 56 1 12 51
M  V30 57 1 13 52
M  V30 58 1 14 53
M  V30 59 1 14 54
M  V30 60 1 15 55
M  V30 61 1 15 56
M  V30 62 1 16 57
M  V30 63 1 16 58
M  V30 64 1 17 59
M  V30 65 1 17 60
M  V30 66 1 18 61
M  V30 67 1 19 62
M  V30 68 1 19 63
M  V30 69 1 20 64
M  V30 70 1 20 65
M  V30 71 1 21 66
M  V30 72 1 21 67
M  V30 73 1 22 68
M  V30 74 1 24 69
M  V30 75 1 24 70
M  V30 76 1 25 71
M  V30 77 1 25 72
M  V30 78 1 26 73
M  V30 79 1 27 74
M  V30 80 1 27 75
M  V30 81 1 28 76
M  V30 82 1 28 77
M  V30 83 1 28 78
M  V30 84 1 29 79
M  V30 85 1 29 80
M  V30 86 1 30 81
M  V30 87 1 31 82
M  V30 88 1 33 83
M  V30 89 1 34 84
M  V30 90 1 34 85
M  V30 91 1 35 86
M  V30 92 1 35 87
M  V30 93 1 36 88
M  V30 94 1 36 89
M  V30 95 1 37 90
M  V30 96 1 37 91
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 6 7 8 13 18 23 26 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441290

>  <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

>  <DRUGBANK_ID>
DB00728

$$$$
DB00620
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 F 1.9453 -0.7291 -0.7291 0
M  V30 2 C 0.6404 -1.2018 -0.6906 0 CFG=2
M  V30 3 C 0.7361 -2.7721 -0.872 0 CFG=2
M  V30 4 C -0.0873 -0.4294 -1.8365 0 CFG=1
M  V30 5 C 0.1008 -0.8016 0.7232 0 CFG=2
M  V30 6 C 1.5431 -3.3312 0.3138 0
M  V30 7 C 1.4025 -3.1261 -2.1998 0
M  V30 8 C -0.6359 -3.4856 -0.8808 0
M  V30 9 O -1.3525 -0.9632 -2.2075 0
M  V30 10 C -0.2031 1.093 -1.5855 0
M  V30 11 C 0.1328 0.7314 0.856 0 CFG=1
M  V30 12 C 0.9401 -1.4538 1.8392 0
M  V30 13 C 2.6648 -4.0603 0.1741 0
M  V30 14 C 1.0367 -2.9682 1.6862 0
M  V30 15 C 2.5206 -3.8519 -2.3335 0
M  V30 16 C -0.7405 1.471 -0.1881 0 CFG=1
M  V30 17 C -0.2756 1.3638 2.1865 0
M  V30 18 C 3.2256 -4.3855 -1.1533 0
M  V30 19 C -0.4955 2.948 0.2772 0 CFG=1
M  V30 20 C -2.2528 1.1318 -0.0686 0
M  V30 21 C -0.6109 2.8272 1.8277 0 CFG=2
M  V30 22 O 4.2339 -5.0704 -1.2683 0
M  V30 23 O 0.8487 3.3737 -0.0229 0
M  V30 24 C -1.4395 4.0041 -0.3166 0
M  V30 25 O 0.2947 3.717 2.4726 0
M  V30 26 O -1.9572 3.8556 -1.4294 0
M  V30 27 C -1.6063 5.3243 0.4323 0
M  V30 28 O -2.548 6.1684 -0.2209 0
M  V30 29 H 0.5317 -0.5206 -2.7371 0
M  V30 30 H -0.9265 -1.1592 0.839 0
M  V30 31 H 0.9144 -2.7796 -3.1093 0
M  V30 32 H -1.1746 -3.3446 -1.8237 0
M  V30 33 H -1.2933 -3.1457 -0.075 0
M  V30 34 H -0.5174 -4.5708 -0.7604 0
M  V30 35 H -1.9408 -1.0055 -1.4396 0
M  V30 36 H -0.8322 1.5474 -2.3602 0
M  V30 37 H 0.8032 1.5082 -1.716 0
M  V30 38 H 1.1836 1.0251 0.7004 0
M  V30 39 H 0.4995 -1.2304 2.8181 0
M  V30 40 H 1.9511 -1.025 1.8446 0
M  V30 41 H 3.2319 -4.4367 1.018 0
M  V30 42 H 0.0547 -3.4262 1.8519 0
M  V30 43 H 1.694 -3.362 2.4711 0
M  V30 44 H 2.9508 -4.0877 -3.2992 0
M  V30 45 H -1.1654 0.8643 2.5873 0
M  V30 46 H 0.5204 1.2892 2.9346 0
M  V30 47 H -2.739 1.6538 0.7618 0
M  V30 48 H -2.4467 0.0724 0.1001 0
M  V30 49 H -2.7919 1.4208 -0.9775 0
M  V30 50 H -1.617 3.0556 2.1946 0
M  V30 51 H 0.9206 3.4639 -0.9927 0
M  V30 52 H 1.1033 3.7196 1.9168 0
M  V30 53 H -1.9749 5.1491 1.444 0
M  V30 54 H -0.6436 5.8407 0.466 0
M  V30 55 H -2.5679 5.8909 -1.1588 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 11 16
M  V30 29 1 12 14
M  V30 30 1 15 18
M  V30 31 1 19 21
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 27 53
M  V30 57 1 27 54
M  V30 58 1 28 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
31307

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

>  <DRUGBANK_ID>
DB00620

$$$$
DB00875
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.2212 2.1991 4.9735 0
M  V30 2 C 1.6815 2.0448 3.2492 0
M  V30 3 C -0.5344 2.5396 4.8511 0
M  V30 4 C 0.7525 1.7268 2.2428 0
M  V30 5 C 3.0185 2.2919 2.9087 0
M  V30 6 C -1.3012 2.1719 3.7293 0
M  V30 7 C -1.1451 3.2095 5.9209 0
M  V30 8 C -0.6482 1.412 2.6264 0
M  V30 9 C 1.166 1.7651 0.9012 0
M  V30 10 C 3.4285 2.272 1.5738 0
M  V30 11 C -2.6567 2.5403 3.6781 0
M  V30 12 C -2.4981 3.5468 5.8669 0
M  V30 13 C -1.3075 0.328 2.1521 0
M  V30 14 C 2.5035 2.0206 0.5543 0
M  V30 15 C -3.2509 3.2209 4.7425 0
M  V30 16 C -0.8353 -0.7422 1.1969 0
M  V30 17 C 2.9134 2.0178 -0.8974 0
M  V30 18 C -1.5841 -0.6666 -0.1451 0
M  V30 19 F 2.6301 0.8361 -1.5134 0
M  V30 20 F 2.2742 2.9783 -1.6202 0
M  V30 21 F 4.245 2.2287 -1.09 0
M  V30 22 N -1.1618 -1.7033 -1.1024 0
M  V30 23 C -2.1164 -1.7737 -2.2291 0
M  V30 24 C 0.1873 -1.4355 -1.6488 0
M  V30 25 C -1.6957 -2.8108 -3.2931 0
M  V30 26 C 0.6129 -2.45 -2.7389 0
M  V30 27 N -0.3567 -2.5311 -3.852 0
M  V30 28 C 0.011 -3.5826 -4.8247 0
M  V30 29 C 1.3288 -3.3204 -5.5736 0
M  V30 30 O 2.4484 -3.7783 -4.8192 0
M  V30 31 H 3.7487 2.5215 3.6826 0
M  V30 32 H -0.5662 3.4867 6.7992 0
M  V30 33 H 0.4424 1.5915 0.1066 0
M  V30 34 H 4.4724 2.4723 1.3359 0
M  V30 35 H -3.2612 2.3023 2.8061 0
M  V30 36 H -2.96 4.0732 6.6986 0
M  V30 37 H -2.3017 0.1077 2.5436 0
M  V30 38 H -4.3019 3.495 4.6931 0
M  V30 39 H -1.0312 -1.7168 1.6631 0
M  V30 40 H 0.2467 -0.7 1.0583 0
M  V30 41 H -2.6527 -0.8011 0.0725 0
M  V30 42 H -1.4834 0.3332 -0.5872 0
M  V30 43 H -3.1052 -2.0609 -1.8507 0
M  V30 44 H -2.2225 -0.7902 -2.7072 0
M  V30 45 H 0.2316 -0.4231 -2.0731 0
M  V30 46 H 0.934 -1.4867 -0.8494 0
M  V30 47 H -1.7275 -3.8144 -2.8473 0
M  V30 48 H -2.4385 -2.7884 -4.0997 0
M  V30 49 H 0.7493 -3.4356 -2.2738 0
M  V30 50 H 1.5872 -2.1209 -3.1154 0
M  V30 51 H -0.78 -3.6199 -5.5842 0
M  V30 52 H 0.0508 -4.5643 -4.3354 0
M  V30 53 H 1.3259 -3.8724 -6.5193 0
M  V30 54 H 1.4547 -2.2557 -5.7985 0
M  V30 55 H 3.244 -3.4992 -5.3032 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 6 8
M  V30 31 1 10 14
M  V30 32 1 12 15
M  V30 33 1 26 27
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 15 38
M  V30 42 1 16 39
M  V30 43 1 16 40
M  V30 44 1 18 41
M  V30 45 1 18 42
M  V30 46 1 23 43
M  V30 47 1 23 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 26 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 30 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281881

>  <SMILES>
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

>  <DRUGBANK_ID>
DB00875

$$$$
DB00224
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 92 96 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8627 -0.7945 -1.9873 0
M  V30 2 C -2.782 0.0757 -1.1255 0
M  V30 3 N -3.7828 0.2988 -0.1905 0
M  V30 4 C -1.5514 1.0038 -0.9363 0 CFG=1
M  V30 5 C -5.0562 -0.4368 -0.1307 0
M  V30 6 N -0.2613 0.453 -1.4558 0
M  V30 7 C -1.8614 2.4171 -1.4984 0
M  V30 8 C -5.8612 -0.2519 -1.4265 0
M  V30 9 C -4.8159 -1.9302 0.1397 0
M  V30 10 C -5.8816 0.1375 1.0361 0
M  V30 11 C -0.2141 0.5545 -2.9296 0
M  V30 12 C -0.0163 -0.9298 -0.9903 0
M  V30 13 N -1.7872 2.5123 -2.9697 0
M  V30 14 C -0.4868 1.9907 -3.4324 0
M  V30 15 C 1.5018 -1.2257 -0.9505 0 CFG=1
M  V30 16 C -2.0154 3.8951 -3.4143 0
M  V30 17 O 2.1614 -0.1702 -0.2391 0
M  V30 18 C 1.8318 -2.58 -0.3025 0
M  V30 19 C -2.2266 4.0228 -4.901 0
M  V30 20 C 1.5622 -2.6258 1.2221 0 CFG=2
M  V30 21 C -3.2056 3.2797 -5.5555 0
M  V30 22 C -1.4768 4.9149 -5.6732 0
M  V30 23 C 2.8868 -2.515 1.9822 0
M  V30 24 C 0.7962 -3.9052 1.6115 0
M  V30 25 N -3.4697 3.3678 -6.8802 0
M  V30 26 C -1.7227 5.0219 -7.0392 0
M  V30 27 O 3.3817 -3.4221 2.6427 0
M  V30 28 N 3.4826 -1.2827 1.8707 0
M  V30 29 C -0.0487 -3.6976 2.85 0
M  V30 30 C -2.72 4.2354 -7.5908 0
M  V30 31 C 4.7486 -0.9858 2.504 0 CFG=1
M  V30 32 C 0.473 -3.9537 4.1236 0
M  V30 33 C -1.36 -3.2122 2.7367 0
M  V30 34 C 5.3809 0.2858 2.0088 0
M  V30 35 C 4.6144 -0.6923 4.0289 0 CFG=2
M  V30 36 C -0.302 -3.7313 5.2626 0
M  V30 37 C -2.1344 -2.9931 3.8767 0
M  V30 38 C 5.9498 1.0008 3.0704 0
M  V30 39 C 5.5004 0.7409 0.7034 0
M  V30 40 O 3.3539 -0.0707 4.3451 0
M  V30 41 C 5.7466 0.2894 4.3776 0
M  V30 42 C -1.6049 -3.2518 5.1394 0
M  V30 43 C 6.6374 2.1833 2.8509 0
M  V30 44 C 6.1816 1.9382 0.4745 0
M  V30 45 C 6.7453 2.6548 1.5411 0
M  V30 46 H -3.6309 1.0139 0.5087 0
M  V30 47 H -1.4164 1.1216 0.1482 0
M  V30 48 H -2.863 2.7246 -1.1733 0
M  V30 49 H -1.1498 3.1248 -1.0502 0
M  V30 50 H -5.3605 -0.7018 -2.2894 0
M  V30 51 H -6.8505 -0.7167 -1.3469 0
M  V30 52 H -6.0056 0.8112 -1.6509 0
M  V30 53 H -5.7631 -2.4651 0.273 0
M  V30 54 H -4.2813 -2.4164 -0.6821 0
M  V30 55 H -4.2186 -2.0732 1.0473 0
M  V30 56 H -6.0779 1.2065 0.892 0
M  V30 57 H -5.3476 0.0308 1.9876 0
M  V30 58 H -6.847 -0.3714 1.1337 0
M  V30 59 H -0.9253 -0.1324 -3.403 0
M  V30 60 H 0.783 0.2694 -3.2835 0
M  V30 61 H -0.5288 -1.6793 -1.6038 0
M  V30 62 H -0.4084 -1.02 0.0287 0
M  V30 63 H -0.4563 1.9667 -4.5278 0
M  V30 64 H 0.3292 2.6459 -3.0985 0
M  V30 65 H 1.9034 -1.228 -1.97 0
M  V30 66 H -2.923 4.2917 -2.9393 0
M  V30 67 H -1.1908 4.5432 -3.0887 0
M  V30 68 H 1.7018 0.6412 -0.5478 0
M  V30 69 H 2.8922 -2.7951 -0.4893 0
M  V30 70 H 1.2662 -3.3556 -0.8319 0
M  V30 71 H 0.9656 -1.7557 1.5233 0
M  V30 72 H -3.8216 2.5658 -5.0134 0
M  V30 73 H -0.7022 5.527 -5.2193 0
M  V30 74 H 0.1143 -4.2049 0.8049 0
M  V30 75 H 1.4686 -4.7594 1.757 0
M  V30 76 H -1.1524 5.7042 -7.659 0
M  V30 77 H 3.0767 -0.5966 1.2301 0
M  V30 78 H -2.9498 4.2842 -8.651 0
M  V30 79 H 5.4503 -1.8133 2.3415 0
M  V30 80 H 1.4894 -4.3269 4.2372 0
M  V30 81 H -1.7872 -3.0059 1.758 0
M  V30 82 H 4.6679 -1.6078 4.6267 0
M  V30 83 H 0.1134 -3.9329 6.2465 0
M  V30 84 H -3.1514 -2.6231 3.7803 0
M  V30 85 H 5.0777 0.181 -0.1253 0
M  V30 86 H 2.6908 -0.5505 3.8163 0
M  V30 87 H 6.6646 -0.246 4.6406 0
M  V30 88 H 5.4643 0.9852 5.1731 0
M  V30 89 H -2.2065 -3.0821 6.0283 0
M  V30 90 H 7.0826 2.7329 3.6742 0
M  V30 91 H 6.2828 2.3157 -0.5397 0
M  V30 92 H 7.2768 3.5825 1.3444 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 25 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 2 36 42
M  V30 42 1 38 43
M  V30 43 2 39 44
M  V30 44 2 43 45
M  V30 45 1 13 14
M  V30 46 1 26 30
M  V30 47 1 37 42
M  V30 48 1 38 41
M  V30 49 1 44 45
M  V30 50 1 3 46
M  V30 51 1 4 47
M  V30 52 1 7 48
M  V30 53 1 7 49
M  V30 54 1 8 50
M  V30 55 1 8 51
M  V30 56 1 8 52
M  V30 57 1 9 53
M  V30 58 1 9 54
M  V30 59 1 9 55
M  V30 60 1 10 56
M  V30 61 1 10 57
M  V30 62 1 10 58
M  V30 63 1 11 59
M  V30 64 1 11 60
M  V30 65 1 12 61
M  V30 66 1 12 62
M  V30 67 1 14 63
M  V30 68 1 14 64
M  V30 69 1 15 65
M  V30 70 1 16 66
M  V30 71 1 16 67
M  V30 72 1 17 68
M  V30 73 1 18 69
M  V30 74 1 18 70
M  V30 75 1 20 71
M  V30 76 1 21 72
M  V30 77 1 22 73
M  V30 78 1 24 74
M  V30 79 1 24 75
M  V30 80 1 26 76
M  V30 81 1 28 77
M  V30 82 1 30 78
M  V30 83 1 31 79
M  V30 84 1 32 80
M  V30 85 1 33 81
M  V30 86 1 35 82
M  V30 87 1 36 83
M  V30 88 1 37 84
M  V30 89 1 39 85
M  V30 90 1 40 86
M  V30 91 1 41 87
M  V30 92 1 41 88
M  V30 93 1 42 89
M  V30 94 1 43 90
M  V30 95 1 44 91
M  V30 96 1 45 92
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 15 20 31 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5362440

>  <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00224

$$$$
DB00443
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.8605 -1.0512 0.9703 0
M  V30 2 C -1.6144 0.2399 0.5223 0 CFG=2
M  V30 3 C -2.6977 1.1606 1.2204 0 CFG=2
M  V30 4 C -1.7138 0.1361 -1.0326 0 CFG=1
M  V30 5 C -0.1621 0.5707 1.0012 0 CFG=2
M  V30 6 C -2.4801 1.0672 2.7418 0
M  V30 7 C -4.1109 0.7191 0.8446 0
M  V30 8 C -2.5991 2.6525 0.8249 0
M  V30 9 O -1.8275 1.38 -1.7124 0
M  V30 10 C -0.5993 -0.7282 -1.669 0
M  V30 11 C 0.8216 -0.4209 0.3537 0 CFG=1
M  V30 12 C -0.0597 0.502 2.5377 0
M  V30 13 C -3.4323 0.6779 3.6086 0
M  V30 14 C -1.0907 1.3876 3.2301 0
M  V30 15 C -5.0555 0.3312 1.7119 0
M  V30 16 C 0.8313 -0.3822 -1.1949 0 CFG=1
M  V30 17 C 2.3021 -0.3143 0.7044 0
M  V30 18 C -4.788 0.2974 3.1617 0
M  V30 19 C 1.9453 -1.464 -1.4758 0 CFG=1
M  V30 20 C 1.2536 1.0044 -1.7531 0
M  V30 21 C 3.009 -1.2135 -0.3462 0 CFG=1
M  V30 22 O -5.6538 -0.0315 3.9625 0
M  V30 23 O 1.4103 -2.7795 -1.217 0
M  V30 24 C 2.5311 -1.5325 -2.9021 0
M  V30 25 C 4.3464 -0.596 -0.7536 0
M  V30 26 O 2.318 -0.6779 -3.7662 0
M  V30 27 C 3.3688 -2.7632 -3.2518 0
M  V30 28 O 4.1888 -2.5216 -4.387 0
M  V30 29 H -2.6461 -0.3937 -1.2635 0
M  V30 30 H 0.0964 1.5921 0.7087 0
M  V30 31 H -4.3755 0.7459 -0.211 0
M  V30 32 H -3.1928 3.2806 1.5028 0
M  V30 33 H -1.5733 3.0311 0.8573 0
M  V30 34 H -2.9871 2.8454 -0.1806 0
M  V30 35 H -1.0639 1.9425 -1.5164 0
M  V30 36 H -0.8377 -1.765 -1.4064 0
M  V30 37 H -0.6507 -0.6605 -2.7625 0
M  V30 38 H 0.5016 -1.4237 0.6798 0
M  V30 39 H 0.9398 0.8158 2.8607 0
M  V30 40 H -0.1881 -0.5351 2.8744 0
M  V30 41 H -3.2617 0.6027 4.6766 0
M  V30 42 H -1.0068 1.2469 4.3148 0
M  V30 43 H -0.8664 2.4438 3.0412 0
M  V30 44 H -6.0498 0.0372 1.3984 0
M  V30 45 H 2.508 -0.6727 1.7188 0
M  V30 46 H 2.6449 0.7255 0.647 0
M  V30 47 H 0.8573 1.8439 -1.1814 0
M  V30 48 H 0.9123 1.1333 -2.7861 0
M  V30 49 H 2.335 1.1479 -1.7596 0
M  V30 50 H 3.2355 -2.1713 0.143 0
M  V30 51 H 0.6974 -2.9633 -1.854 0
M  V30 52 H 4.23 0.3449 -1.2956 0
M  V30 53 H 4.9532 -0.39 0.1354 0
M  V30 54 H 4.9269 -1.2751 -1.3828 0
M  V30 55 H 4.0134 -3.047 -2.4184 0
M  V30 56 H 2.6937 -3.5918 -3.4831 0
M  V30 57 H 3.6862 -1.91 -4.9618 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 11 16
M  V30 29 1 12 14
M  V30 30 1 15 18
M  V30 31 1 19 21
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9782

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

>  <DRUGBANK_ID>
DB00443

$$$$
DB00623
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.0417 -0.0811 -3.3319 0
M  V30 2 C -3.4818 -0.9171 -3.4749 0
M  V30 3 C -4.9279 0.6688 -1.7258 0
M  V30 4 C -2.5575 -1.0357 -2.4184 0
M  V30 5 C -3.2207 -1.4864 -4.7368 0
M  V30 6 C -3.8799 0.4168 -0.8172 0
M  V30 7 C -5.9827 1.5443 -1.3959 0
M  V30 8 N -2.8127 -0.4756 -1.1329 0
M  V30 9 C -1.36 -1.7285 -2.7155 0
M  V30 10 C -2.0359 -2.1694 -4.9887 0
M  V30 11 C -3.9458 1.1116 0.413 0
M  V30 12 C -6.017 2.1992 -0.171 0
M  V30 13 C -1.953 -0.921 -0.0112 0
M  V30 14 C -1.0841 -2.2876 -3.98 0
M  V30 15 C -4.9928 1.9848 0.7342 0
M  V30 16 C -0.7294 -0.0106 0.1695 0
M  V30 17 C 0.2086 -3.0284 -4.2153 0
M  V30 18 C 0.1604 -0.5324 1.3039 0
M  V30 19 F 1.2687 -2.4565 -3.5784 0
M  V30 20 F 0.1549 -4.3133 -3.769 0
M  V30 21 F 0.5593 -3.1011 -5.5291 0
M  V30 22 N 1.2745 0.3736 1.6211 0
M  V30 23 C 1.9425 -0.0604 2.868 0
M  V30 24 C 2.2852 0.4194 0.542 0
M  V30 25 C 3.1568 0.8232 3.2371 0
M  V30 26 C 3.503 1.2993 0.9087 0
M  V30 27 N 4.1606 0.8705 2.1595 0
M  V30 28 C 5.2891 1.7702 2.474 0
M  V30 29 C 6.1952 1.3009 3.6265 0
M  V30 30 O 6.8859 0.1045 3.281 0
M  V30 31 H -3.9511 -1.3951 -5.5395 0
M  V30 32 H -6.789 1.7225 -2.1049 0
M  V30 33 H -0.5814 -1.8423 -1.9659 0
M  V30 34 H -1.8616 -2.5983 -5.9737 0
M  V30 35 H -3.1715 1.0121 1.1663 0
M  V30 36 H -6.8338 2.8741 0.068 0
M  V30 37 H -1.6357 -1.9625 -0.1514 0
M  V30 38 H -2.525 -0.9827 0.9237 0
M  V30 39 H -4.9962 2.4968 1.6933 0
M  V30 40 H -1.0445 1.0153 0.3911 0
M  V30 41 H -0.1644 0.0417 -0.766 0
M  V30 42 H -0.4708 -0.6355 2.1963 0
M  V30 43 H 0.53 -1.5366 1.0585 0
M  V30 44 H 1.2272 -0.0127 3.6984 0
M  V30 45 H 2.2734 -1.1046 2.7822 0
M  V30 46 H 2.6349 -0.5931 0.2998 0
M  V30 47 H 1.8445 0.8408 -0.3677 0
M  V30 48 H 2.8038 1.8344 3.4803 0
M  V30 49 H 3.5989 0.4027 4.1465 0
M  V30 50 H 3.176 2.3453 0.9869 0
M  V30 51 H 4.2203 1.243 0.081 0
M  V30 52 H 4.9181 2.778 2.7 0
M  V30 53 H 5.9244 1.847 1.5823 0
M  V30 54 H 6.9485 2.07 3.8273 0
M  V30 55 H 5.6328 1.1355 4.5497 0
M  V30 56 H 7.3493 -0.1993 4.0784 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 6 8
M  V30 31 1 10 14
M  V30 32 1 12 15
M  V30 33 1 26 27
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 23 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 24 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 26 50
M  V30 54 1 26 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3372

>  <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

>  <DRUGBANK_ID>
DB00623

$$$$
DB00223
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.8113 -0.1622 2.1105 0
M  V30 2 C -0.7374 0.8486 1.1642 0 CFG=2
M  V30 3 C -0.9882 2.2027 1.9501 0 CFG=2
M  V30 4 C -1.8144 0.4771 0.098 0 CFG=1
M  V30 5 C 0.7129 0.771 0.5812 0 CFG=2
M  V30 6 C 0.1326 2.355 2.9945 0
M  V30 7 C -2.3599 2.1918 2.6255 0
M  V30 8 C -0.97 3.4621 1.0526 0
M  V30 9 O -2.0318 1.528 -0.8374 0
M  V30 10 C -1.4951 -0.8311 -0.6623 0
M  V30 11 C 0.9121 -0.6004 -0.0836 0 CFG=1
M  V30 12 C 1.7605 0.9925 1.6858 0
M  V30 13 C -0.0892 2.4867 4.3152 0
M  V30 14 C 1.5352 2.2909 2.4489 0 CFG=2
M  V30 15 C -2.5742 2.3221 3.9415 0
M  V30 16 C -0.0659 -0.8725 -1.2507 0 CFG=1
M  V30 17 C 2.2706 -0.9229 -0.6915 0
M  V30 18 C -1.4515 2.4924 4.8825 0
M  V30 19 F 2.463 2.3498 3.4469 0
M  V30 20 C 0.4492 -2.2801 -1.7276 0 CFG=1
M  V30 21 C 0.0632 0.1564 -2.4068 0
M  V30 22 C 2.0083 -2.2124 -1.5104 0 CFG=1
M  V30 23 O -1.6451 2.6347 6.0829 0
M  V30 24 O -0.0402 -3.2787 -0.8121 0
M  V30 25 C -0.0657 -2.6581 -3.1396 0
M  V30 26 C 2.919 -2.2646 -2.7304 0
M  V30 27 O 0.5115 -2.3452 -4.185 0
M  V30 28 C -1.3811 -3.4308 -3.2214 0
M  V30 29 O -1.905 -3.4255 -4.5437 0
M  V30 30 H -2.7689 0.3107 0.6107 0
M  V30 31 H 0.8541 1.5607 -0.1631 0
M  V30 32 H -3.2317 2.0966 1.9815 0
M  V30 33 H -0.9047 4.3768 1.6572 0
M  V30 34 H -1.8817 3.5614 0.4537 0
M  V30 35 H -0.1221 3.4762 0.3617 0
M  V30 36 H -2.7599 1.2575 -1.4262 0
M  V30 37 H -2.226 -0.9699 -1.4673 0
M  V30 38 H -1.6364 -1.6604 0.0412 0
M  V30 39 H 0.7415 -1.3545 0.7018 0
M  V30 40 H 1.7564 0.1513 2.3918 0
M  V30 41 H 2.7695 1.0146 1.2568 0
M  V30 42 H 0.7156 2.5775 5.0371 0
M  V30 43 H 1.7246 3.1519 1.7997 0
M  V30 44 H -3.5674 2.3205 4.3742 0
M  V30 45 H 2.6295 -0.1015 -1.3218 0
M  V30 46 H 3.0306 -1.102 0.0767 0
M  V30 47 H 1.0121 0.0697 -2.943 0
M  V30 48 H 0.0015 1.1933 -2.072 0
M  V30 49 H -0.7359 0.0117 -3.1431 0
M  V30 50 H 2.3087 -3.0542 -0.8705 0
M  V30 51 H 0.4974 -4.0853 -0.9129 0
M  V30 52 H 3.9691 -2.2169 -2.4203 0
M  V30 53 H 2.7461 -1.4275 -3.4128 0
M  V30 54 H 2.7866 -3.2027 -3.2783 0
M  V30 55 H -1.2021 -4.4682 -2.9265 0
M  V30 56 H -2.1286 -2.9824 -2.5656 0
M  V30 57 H -1.1399 -3.2937 -5.14 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 11 16
M  V30 30 1 12 14
M  V30 31 1 15 18
M  V30 32 1 20 22
M  V30 33 1 4 30
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 24 51
M  V30 55 1 26 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 4 5 11 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
71415

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

>  <DRUGBANK_ID>
DB00223

$$$$
DB00663
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.1097 0.1621 0.3243 0
M  V30 2 C -1.1229 -0.6894 0.7995 0 CFG=2
M  V30 3 C -1.8803 -1.9217 1.4479 0 CFG=2
M  V30 4 C -0.2854 0.1853 1.7848 0 CFG=1
M  V30 5 C -0.2954 -1.1091 -0.4623 0 CFG=2
M  V30 6 C -2.6997 -2.6063 0.3389 0
M  V30 7 C -2.7892 -1.4607 2.5873 0
M  V30 8 C -0.9383 -2.9834 2.062 0
M  V30 9 O 0.6414 -0.5896 2.5361 0
M  V30 10 C 0.4603 1.348 1.0875 0
M  V30 11 C 0.3236 0.151 -1.088 0 CFG=1
M  V30 12 C -1.1842 -1.8378 -1.4846 0
M  V30 13 C -4.0319 -2.7862 0.3975 0
M  V30 14 C -1.9157 -3.0268 -0.8767 0 CFG=2
M  V30 15 C -4.1155 -1.6417 2.639 0
M  V30 16 C 1.2861 0.9036 -0.1392 0 CFG=1
M  V30 17 C 1.1079 0.0195 -2.3926 0
M  V30 18 C -4.833 -2.3294 1.5496 0
M  V30 19 F -2.729 -3.5463 -1.8404 0
M  V30 20 C 1.7668 2.0447 -1.0983 0 CFG=1
M  V30 21 C 2.4945 0.0377 0.3108 0
M  V30 22 C 2.0045 1.2835 -2.4486 0 CFG=2
M  V30 23 O -6.0421 -2.5128 1.602 0
M  V30 24 O 0.7497 3.0398 -1.2421 0
M  V30 25 C 3.0476 2.7628 -0.6191 0
M  V30 26 C 1.7686 2.1109 -3.709 0
M  V30 27 O 4.184 2.3855 -0.9249 0
M  V30 28 C 2.8715 3.9809 0.2819 0
M  V30 29 O 4.0785 4.2924 0.9677 0
M  V30 30 H -0.9683 0.6465 2.5076 0
M  V30 31 H 0.5004 -1.8011 -0.1702 0
M  V30 32 H -2.3158 -0.9706 3.4356 0
M  V30 33 H -1.4797 -3.9144 2.2767 0
M  V30 34 H -0.1073 -3.2437 1.4001 0
M  V30 35 H -0.5079 -2.6583 3.0152 0
M  V30 36 H 1.0803 0.0023 3.1743 0
M  V30 37 H -0.2913 2.0872 0.7845 0
M  V30 38 H 1.1183 1.8436 1.8107 0
M  V30 39 H -0.5251 0.812 -1.3222 0
M  V30 40 H -1.9175 -1.1441 -1.9174 0
M  V30 41 H -0.5818 -2.1954 -2.3283 0
M  V30 42 H -4.594 -3.258 -0.4016 0
M  V30 43 H -1.2059 -3.8167 -0.6114 0
M  V30 44 H -4.7182 -1.3079 3.4751 0
M  V30 45 H 1.7323 -0.8815 -2.3842 0
M  V30 46 H 0.4372 -0.0549 -3.2552 0
M  V30 47 H 3.0932 0.5716 1.0577 0
M  V30 48 H 3.1636 -0.2175 -0.5162 0
M  V30 49 H 2.2015 -0.9128 0.7595 0
M  V30 50 H 3.0416 0.9283 -2.5023 0
M  V30 51 H 0.0658 2.7253 -1.8579 0
M  V30 52 H 0.7168 2.3856 -3.8342 0
M  V30 53 H 2.3658 3.028 -3.6886 0
M  V30 54 H 2.0621 1.5396 -4.5963 0
M  V30 55 H 2.5875 4.8399 -0.3317 0
M  V30 56 H 2.1025 3.7924 1.0324 0
M  V30 57 H 4.8041 4.0442 0.3602 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 11 16
M  V30 30 1 12 14
M  V30 31 1 15 18
M  V30 32 1 20 22
M  V30 33 1 4 30
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 24 51
M  V30 55 1 26 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 4 5 11 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
16490

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

>  <DRUGBANK_ID>
DB00663

$$$$
DB00670
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5204 -3.3634 2.722 0
M  V30 2 C -1.701 -2.1554 2.5738 0
M  V30 3 N -2.9144 -1.7068 2.102 0
M  V30 4 C -0.6324 -1.2101 2.9833 0
M  V30 5 C -3.3495 -0.3812 1.921 0
M  V30 6 C -0.4023 0.006 2.3284 0
M  V30 7 C 0.1893 -1.5776 4.0592 0
M  V30 8 C -2.5111 0.6652 1.5139 0
M  V30 9 C -4.6985 -0.0952 2.1261 0
M  V30 10 N -1.1679 0.3798 1.2106 0
M  V30 11 C 0.5979 0.8727 2.7899 0
M  V30 12 C 1.1994 -0.7211 4.5015 0
M  V30 13 N -2.9313 1.9473 1.3801 0
M  V30 14 C -5.1538 1.2106 1.9637 0
M  V30 15 C -0.7718 0.2675 -0.1234 0
M  V30 16 C 1.3971 0.507 3.8732 0
M  V30 17 C -4.2411 2.1872 1.5994 0
M  V30 18 O -1.5521 0.455 -1.0619 0
M  V30 19 C 0.7007 -0.1538 -0.3435 0
M  V30 20 N 1.0747 -0.2504 -1.7718 0
M  V30 21 C 2.367 -0.9496 -1.9192 0
M  V30 22 C 1.1789 1.0863 -2.3979 0
M  V30 23 C 2.8292 -1.0274 -3.3923 0
M  V30 24 C 1.6409 1.006 -3.8714 0
M  V30 25 N 2.9352 0.3082 -4.0103 0
M  V30 26 C 3.3109 0.1975 -5.4177 0
M  V30 27 H -3.5872 -2.4502 1.9542 0
M  V30 28 H 0.0377 -2.5317 4.5617 0
M  V30 29 H -5.3973 -0.8721 2.4227 0
M  V30 30 H 0.7549 1.8367 2.3096 0
M  V30 31 H 1.8266 -1.0107 5.3419 0
M  V30 32 H -6.1974 1.4624 2.1201 0
M  V30 33 H 2.1752 1.1799 4.2268 0
M  V30 34 H -4.5506 3.2201 1.4639 0
M  V30 35 H 1.3668 0.5449 0.1732 0
M  V30 36 H 0.8082 -1.1443 0.1161 0
M  V30 37 H 3.1443 -0.4506 -1.3244 0
M  V30 38 H 2.2727 -1.9742 -1.5394 0
M  V30 39 H 1.8842 1.7162 -1.8385 0
M  V30 40 H 0.2106 1.5971 -2.3827 0
M  V30 41 H 2.1292 -1.6605 -3.9544 0
M  V30 42 H 3.8087 -1.52 -3.4183 0
M  V30 43 H 0.8638 0.5041 -4.4639 0
M  V30 44 H 1.7365 2.0287 -4.2563 0
M  V30 45 H 2.5767 -0.3681 -6.0027 0
M  V30 46 H 4.2839 -0.2963 -5.5165 0
M  V30 47 H 3.4154 1.1919 -5.8656 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 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 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 8 10
M  V30 27 1 12 16
M  V30 28 1 14 17
M  V30 29 1 24 25
M  V30 30 1 3 27
M  V30 31 1 7 28
M  V30 32 1 9 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 14 32
M  V30 36 1 16 33
M  V30 37 1 17 34
M  V30 38 1 19 35
M  V30 39 1 19 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 48 1 26 45
M  V30 49 1 26 46
M  V30 50 1 26 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4848

>  <SMILES>
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1

>  <DRUGBANK_ID>
DB00670

$$$$
DB00764
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 Cl 0.0 2.3005 1.2319 0
M  V30 2 C -0.0092 1.4597 -0.4317 0 CFG=2
M  V30 3 C 0.5055 2.5297 -1.5044 0 CFG=2
M  V30 4 C -1.4923 0.9747 -0.6215 0 CFG=1
M  V30 5 C 0.9804 0.2306 -0.3683 0 CFG=2
M  V30 6 C 1.9708 2.8815 -1.17 0
M  V30 7 C -0.3716 3.7837 -1.5179 0
M  V30 8 C 0.4944 2.0219 -2.9692 0
M  V30 9 O -1.7593 0.5813 -1.966 0
M  V30 10 C -1.9105 -0.1877 0.3174 0
M  V30 11 C 0.4842 -0.8177 0.6427 0 CFG=1
M  V30 12 C 2.4319 0.6628 -0.0804 0
M  V30 13 C 2.3986 4.1365 -0.9419 0
M  V30 14 C 2.9267 1.7183 -1.0677 0
M  V30 15 C 0.065 5.03 -1.2913 0
M  V30 16 C -0.9212 -1.377 0.309 0 CFG=1
M  V30 17 C 1.3274 -2.069 0.8795 0
M  V30 18 C 1.4857 5.2973 -0.9959 0
M  V30 19 C -1.0705 -2.4102 1.4812 0 CFG=1
M  V30 20 C -0.9798 -2.1086 -1.0615 0
M  V30 21 C 0.3458 -3.0875 1.5182 0 CFG=2
M  V30 22 O 1.8923 6.437 -0.8074 0
M  V30 23 O -1.3024 -1.6921 2.6945 0
M  V30 24 C -2.2081 -3.4352 1.2439 0
M  V30 25 C 0.8134 -3.5321 2.9013 0
M  V30 26 O -2.0196 -4.5008 0.6503 0
M  V30 27 C -3.5816 -3.084 1.7652 0
M  V30 28 Cl -3.7213 -3.6765 3.4309 0
M  V30 29 H -2.1704 1.8147 -0.4246 0
M  V30 30 H 1.0026 -0.2466 -1.3531 0
M  V30 31 H -1.426 3.6498 -1.7497 0
M  V30 32 H 1.084 2.6824 -3.6197 0
M  V30 33 H -0.5123 2.0045 -3.4003 0
M  V30 34 H 0.9148 1.0184 -3.077 0
M  V30 35 H -2.7168 0.4226 -2.0484 0
M  V30 36 H -2.0119 0.2123 1.3327 0
M  V30 37 H -2.906 -0.5465 0.028 0
M  V30 38 H 0.4435 -0.3194 1.6218 0
M  V30 39 H 2.5273 1.0414 0.9445 0
M  V30 40 H 3.0984 -0.2055 -0.1468 0
M  V30 41 H 3.4282 4.3715 -0.6969 0
M  V30 42 H 3.9248 2.0504 -0.7561 0
M  V30 43 H 3.0539 1.2658 -2.0583 0
M  V30 44 H -0.5901 5.8922 -1.3194 0
M  V30 45 H 2.1876 -1.8557 1.5232 0
M  V30 46 H 1.7169 -2.4651 -0.0656 0
M  V30 47 H -2.0117 -2.3869 -1.3051 0
M  V30 48 H -0.6099 -1.5034 -1.8907 0
M  V30 49 H -0.3877 -3.0285 -1.0778 0
M  V30 50 H 0.3563 -3.9813 0.8816 0
M  V30 51 H -1.3118 -2.3228 3.4389 0
M  V30 52 H 0.0934 -4.2233 3.3511 0
M  V30 53 H 1.7752 -4.0515 2.8291 0
M  V30 54 H 0.9496 -2.6822 3.5782 0
M  V30 55 H -4.3431 -3.5718 1.1502 0
M  V30 56 H -3.7555 -2.0065 1.7439 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 11 16
M  V30 29 1 12 14
M  V30 30 1 15 18
M  V30 31 1 19 21
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441335

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

>  <DRUGBANK_ID>
DB00764

$$$$
DB00591
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.7907 -0.6509 -1.0578 0
M  V30 2 C -1.6229 -0.8029 0.3103 0 CFG=2
M  V30 3 C -2.7551 -1.8068 0.7823 0 CFG=2
M  V30 4 C -1.7191 0.6457 0.8843 0 CFG=1
M  V30 5 C -0.1907 -1.4108 0.4908 0 CFG=2
M  V30 6 C -2.5288 -3.1453 0.056 0
M  V30 7 C -4.1422 -1.2465 0.4671 0
M  V30 8 C -2.7493 -2.0884 2.3031 0
M  V30 9 O -1.7872 0.6569 2.306 0
M  V30 10 C -0.5649 1.5669 0.4211 0
M  V30 11 C 0.8399 -0.4216 -0.0731 0 CFG=1
M  V30 12 C -0.0785 -2.7706 -0.2189 0
M  V30 13 C -3.4516 -3.7367 -0.7246 0
M  V30 14 C -1.1584 -3.7482 0.225 0 CFG=2
M  V30 15 C -5.0561 -1.84 -0.312 0
M  V30 16 C 0.8343 0.9532 0.6367 0 CFG=1
M  V30 17 C 2.3167 -0.8121 -0.0804 0
M  V30 18 C -4.7803 -3.1378 -0.956 0
M  V30 19 F -1.0175 -4.8841 -0.5163 0
M  V30 20 C 2.0152 1.6484 -0.1147 0 CFG=1
M  V30 21 C 1.1597 0.8558 2.1521 0
M  V30 22 C 3.0533 0.528 -0.2926 0 CFG=2
M  V30 23 O -5.6213 -3.6928 -1.6511 0
M  V30 24 O 1.6461 2.0102 -1.4487 0
M  V30 25 C 2.5818 2.8732 0.6176 0
M  V30 26 O 3.5223 0.6174 -1.6363 0
M  V30 27 C 2.6916 1.5547 -2.3144 0
M  V30 28 O 3.512 2.798 1.4268 0
M  V30 29 C 1.9313 4.2211 0.3278 0
M  V30 30 C 3.5497 2.7425 -2.741 0
M  V30 31 C 2.0678 0.8851 -3.5323 0
M  V30 32 O 2.2217 5.1632 1.3514 0
M  V30 33 H -2.6459 1.1041 0.5202 0
M  V30 34 H 0.0085 -1.5801 1.5535 0
M  V30 35 H -4.4176 -0.3037 0.9352 0
M  V30 36 H -3.1505 -1.2511 2.8842 0
M  V30 37 H -1.7487 -2.304 2.689 0
M  V30 38 H -3.3791 -2.9546 2.5464 0
M  V30 39 H -1.9439 1.5758 2.5916 0
M  V30 40 H -0.631 2.5235 0.9521 0
M  V30 41 H -0.717 1.7832 -0.6435 0
M  V30 42 H 0.5627 -0.2696 -1.1269 0
M  V30 43 H -0.1332 -2.6397 -1.3081 0
M  V30 44 H 0.9011 -3.2234 -0.024 0
M  V30 45 H -3.2672 -4.6731 -1.2408 0
M  V30 46 H -1.003 -4.039 1.269 0
M  V30 47 H -6.0333 -1.4104 -0.4973 0
M  V30 48 H 2.5984 -1.2516 0.8829 0
M  V30 49 H 2.5424 -1.5388 -0.8674 0
M  V30 50 H 1.0266 1.8294 2.6381 0
M  V30 51 H 0.5271 0.1447 2.6861 0
M  V30 52 H 2.1919 0.5413 2.3383 0
M  V30 53 H 3.9166 0.5822 0.3773 0
M  V30 54 H 2.3134 4.6075 -0.6201 0
M  V30 55 H 0.8473 4.1174 0.269 0
M  V30 56 H 4.0487 3.1946 -1.8769 0
M  V30 57 H 2.9428 3.5226 -3.2123 0
M  V30 58 H 4.3392 2.4326 -3.4339 0
M  V30 59 H 2.8356 0.5241 -4.2247 0
M  V30 60 H 1.3971 1.5694 -4.0627 0
M  V30 61 H 1.4729 0.0148 -3.2357 0
M  V30 62 H 3.1274 4.9604 1.6612 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 11 16
M  V30 33 1 12 14
M  V30 34 1 15 18
M  V30 35 1 20 22
M  V30 36 1 26 27
M  V30 37 1 4 33
M  V30 38 1 5 34
M  V30 39 1 7 35
M  V30 40 1 8 36
M  V30 41 1 8 37
M  V30 42 1 8 38
M  V30 43 1 9 39
M  V30 44 1 10 40
M  V30 45 1 10 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 12 44
M  V30 49 1 13 45
M  V30 50 1 14 46
M  V30 51 1 15 47
M  V30 52 1 17 48
M  V30 53 1 17 49
M  V30 54 1 21 50
M  V30 55 1 21 51
M  V30 56 1 21 52
M  V30 57 1 22 53
M  V30 58 1 29 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 30 57
M  V30 62 1 30 58
M  V30 63 1 31 59
M  V30 64 1 31 60
M  V30 65 1 31 61
M  V30 66 1 32 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 4 5 11 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6215

>  <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

>  <DRUGBANK_ID>
DB00591

$$$$
DB00596
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 Cl -0.7364 6.1496 -0.9001 0
M  V30 2 C 0.3385 5.1757 -1.9214 0
M  V30 3 C 0.8576 4.013 -1.1008 0
M  V30 4 O 1.7601 4.1857 -0.2791 0
M  V30 5 C 0.1672 2.6449 -1.3074 0 CFG=2
M  V30 6 O -1.251 2.9074 -1.2816 0
M  V30 7 C 0.4926 1.4999 -0.2776 0 CFG=2
M  V30 8 C 0.4401 1.9851 -2.7063 0 CFG=2
M  V30 9 C -0.0814 0.2863 -1.0515 0 CFG=1
M  V30 10 C -0.2504 1.5669 1.0758 0
M  V30 11 C 2.0219 1.3747 -0.0309 0
M  V30 12 C 0.5204 0.4569 -2.4429 0
M  V30 13 C 1.668 2.4621 -3.4795 0
M  V30 14 C 0.1028 -1.0591 -0.3294 0 CFG=1
M  V30 15 C -0.1617 0.2539 1.8894 0 CFG=1
M  V30 16 C -0.6044 -0.9963 1.0666 0 CFG=1
M  V30 17 C -0.4652 -2.2087 -1.1795 0
M  V30 18 O 1.1451 0.1073 2.4319 0
M  V30 19 F -1.9468 -0.782 0.7934 0
M  V30 20 C -0.5282 -2.3831 1.8308 0 CFG=2
M  V30 21 C -0.3962 -3.5493 -0.4607 0 CFG=1
M  V30 22 C -1.0684 -3.4715 0.8852 0
M  V30 23 C -1.3427 -2.3358 3.1238 0
M  V30 24 C 0.9037 -2.7896 2.25 0
M  V30 25 F -0.9893 -4.4794 -1.2627 0
M  V30 26 C -2.1011 -4.2791 1.1885 0
M  V30 27 C -2.3707 -3.1422 3.4193 0
M  V30 28 C -2.8167 -4.184 2.4756 0
M  V30 29 O -3.7404 -4.938 2.7525 0
M  V30 30 H -0.2155 4.8361 -2.7991 0
M  V30 31 H 1.1783 5.793 -2.2518 0
M  V30 32 H -1.4761 3.3472 -0.4407 0
M  V30 33 H -0.4307 2.1579 -3.3542 0
M  V30 34 H -1.1687 0.4225 -1.1682 0
M  V30 35 H 0.1445 2.4026 1.6664 0
M  V30 36 H -1.3159 1.7689 0.9166 0
M  V30 37 H 2.3244 0.3849 0.3154 0
M  V30 38 H 2.6146 1.5699 -0.9256 0
M  V30 39 H 2.3561 2.081 0.7364 0
M  V30 40 H 1.5535 0.0919 -2.4728 0
M  V30 41 H -0.0446 -0.095 -3.2015 0
M  V30 42 H 1.5538 3.5005 -3.803 0
M  V30 43 H 1.8043 1.8589 -4.3841 0
M  V30 44 H 2.5877 2.3917 -2.8945 0
M  V30 45 H 1.1697 -1.258 -0.193 0
M  V30 46 H -0.8434 0.3729 2.7393 0
M  V30 47 H -1.5064 -2.0 -1.4598 0
M  V30 48 H 0.0848 -2.2934 -2.1242 0
M  V30 49 H 1.3578 0.9203 2.9261 0
M  V30 50 H 0.6455 -3.8638 -0.3413 0
M  V30 51 H -1.0448 -1.6063 3.8741 0
M  V30 52 H 1.2674 -2.2117 3.1063 0
M  V30 53 H 0.9404 -3.843 2.5582 0
M  V30 54 H 1.6309 -2.6691 1.442 0
M  V30 55 H -2.4771 -5.0302 0.5018 0
M  V30 56 H -2.9113 -3.0798 4.3561 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 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 2 22 26
M  V30 26 2 23 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 9 12
M  V30 30 1 15 16
M  V30 31 1 21 22
M  V30 32 1 27 28
M  V30 33 1 2 30
M  V30 34 1 2 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 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 17 47
M  V30 51 1 17 48
M  V30 52 1 18 49
M  V30 53 1 21 50
M  V30 54 1 23 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 57 1 24 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 5 7 8 9 14 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311167

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

>  <DRUGBANK_ID>
DB00596

$$$$
DB00687
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.2938 -0.3233 -1.4556 0
M  V30 2 C -0.0536 -0.4003 -1.1437 0 CFG=2
M  V30 3 C -0.733 -1.2029 -2.3223 0 CFG=2
M  V30 4 C -0.5042 1.0826 -0.9812 0 CFG=1
M  V30 5 C -0.1342 -1.1908 0.2086 0 CFG=2
M  V30 6 C -0.0438 -2.5793 -2.3588 0
M  V30 7 C -0.595 -0.5024 -3.7068 0
M  V30 8 C -2.2569 -1.4108 -2.1178 0
M  V30 9 O -1.9185 1.214 -0.8905 0
M  V30 10 C 0.1576 1.7949 0.2222 0
M  V30 11 C 0.6237 -0.4032 1.2879 0 CFG=1
M  V30 12 C 0.4365 -2.6187 0.0691 0
M  V30 13 C 0.7417 -3.0088 -3.362 0
M  V30 14 C -0.1748 -3.3954 -1.0977 0
M  V30 15 C 0.7698 -0.6539 -4.357 0
M  V30 16 C 0.0442 1.0095 1.5474 0 CFG=1
M  V30 17 C 0.7342 -1.006 2.6826 0
M  V30 18 C 1.1119 -2.1157 -4.4843 0
M  V30 19 C 0.9809 1.4686 2.7144 0 CFG=1
M  V30 20 C -1.4288 0.9883 2.0379 0
M  V30 21 C 1.1314 0.1814 3.5793 0
M  V30 22 O 1.7457 -2.5663 -5.435 0
M  V30 23 O 2.272 1.8094 2.1989 0
M  V30 24 C 0.4444 2.6635 3.5314 0
M  V30 25 O -0.1699 2.5278 4.5946 0
M  V30 26 C 0.7105 4.0629 2.9864 0
M  V30 27 O -0.0884 5.0368 3.6466 0
M  V30 28 H -0.1934 1.6375 -1.8737 0
M  V30 29 H -1.1801 -1.2945 0.5128 0
M  V30 30 H -0.8576 0.5584 -3.6427 0
M  V30 31 H -1.3299 -0.9387 -4.4004 0
M  V30 32 H -2.8238 -0.501 -2.3407 0
M  V30 33 H -2.5208 -1.7197 -1.1033 0
M  V30 34 H -2.6389 -2.1854 -2.7952 0
M  V30 35 H -2.1308 2.1646 -0.8973 0
M  V30 36 H -0.294 2.7858 0.3422 0
M  V30 37 H 1.2135 1.9549 -0.0278 0
M  V30 38 H 1.6582 -0.296 0.9234 0
M  V30 39 H 0.2616 -3.1824 0.9931 0
M  V30 40 H 1.5254 -2.5676 -0.0648 0
M  V30 41 H 1.229 -3.9773 -3.3599 0
M  V30 42 H -1.2264 -3.6277 -0.8977 0
M  V30 43 H 0.3382 -4.3605 -1.1895 0
M  V30 44 H 1.5575 -0.1483 -3.7915 0
M  V30 45 H 0.7399 -0.2169 -5.3613 0
M  V30 46 H -0.2198 -1.4327 3.0125 0
M  V30 47 H 1.4846 -1.802 2.7281 0
M  V30 48 H -1.8279 2.0074 2.1006 0
M  V30 49 H -1.5337 0.5416 3.032 0
M  V30 50 H -2.0944 0.4254 1.3811 0
M  V30 51 H 2.1613 0.05 3.9307 0
M  V30 52 H 0.4875 0.182 4.4652 0
M  V30 53 H 2.9202 1.7592 2.9248 0
M  V30 54 H 1.7624 4.3122 3.1487 0
M  V30 55 H 0.481 4.1111 1.9225 0
M  V30 56 H -0.2814 4.6753 4.5356 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 11 16
M  V30 28 1 12 14
M  V30 29 1 15 18
M  V30 30 1 19 21
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 15 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 23 53
M  V30 57 1 26 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 3 4 5 11 16 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
31378

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

>  <DRUGBANK_ID>
DB00687

$$$$
DB00557
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 Cl 1.2792 2.0794 -7.3727 0
M  V30 2 C 0.8258 1.9296 -5.7193 0
M  V30 3 C 0.8497 3.0497 -4.8916 0
M  V30 4 C 0.4375 0.6904 -5.2178 0
M  V30 5 C 0.483 2.9298 -3.5484 0
M  V30 6 C 0.0706 0.5704 -3.8754 0
M  V30 7 C 0.0939 1.6866 -3.0191 0
M  V30 8 C -0.3262 1.5808 -1.544 0 CFG=2
M  V30 9 N 0.2832 0.4149 -0.8364 0
M  V30 10 C -1.8586 1.625 -1.4541 0
M  V30 11 C 1.7656 0.473 -0.8874 0
M  V30 12 C -0.107 0.3958 0.5968 0
M  V30 13 C -2.6478 0.4885 -1.7027 0
M  V30 14 C -2.5068 2.8342 -1.1477 0
M  V30 15 C 2.4296 -0.6844 -0.1088 0
M  V30 16 C 0.5631 -0.749 1.3941 0
M  V30 17 C -4.0405 0.5563 -1.6352 0
M  V30 18 C -3.9003 2.9 -1.0813 0
M  V30 19 N 2.0367 -0.7049 1.3144 0
M  V30 20 C -4.6658 1.7616 -1.3243 0
M  V30 21 C 2.6587 -1.8665 1.9889 0
M  V30 22 C 2.4275 -1.9222 3.51 0
M  V30 23 O 1.1748 -2.5485 3.7985 0
M  V30 24 C 0.907 -2.5671 5.2049 0
M  V30 25 C -0.3833 -3.3423 5.4592 0
M  V30 26 O -0.1414 -4.7452 5.3589 0
M  V30 27 H 1.148 4.0178 -5.2847 0
M  V30 28 H 0.4159 -0.184 -5.8617 0
M  V30 29 H 0.499 3.8156 -2.9171 0
M  V30 30 H -0.2275 -0.4028 -3.491 0
M  V30 31 H 0.0517 2.4813 -1.0365 0
M  V30 32 H 2.1281 1.4293 -0.4856 0
M  V30 33 H 2.1196 0.4011 -1.9212 0
M  V30 34 H 0.1448 1.3533 1.0736 0
M  V30 35 H -1.1885 0.258 0.7003 0
M  V30 36 H -2.1738 -0.461 -1.9406 0
M  V30 37 H -1.9289 3.7364 -0.9614 0
M  V30 38 H 2.1741 -1.6353 -0.5961 0
M  V30 39 H 3.5171 -0.5618 -0.1832 0
M  V30 40 H 0.2426 -0.6401 2.4358 0
M  V30 41 H 0.1827 -1.7113 1.026 0
M  V30 42 H -4.6357 -0.3324 -1.8269 0
M  V30 43 H -4.3889 3.8414 -0.8437 0
M  V30 44 H -5.7502 1.8141 -1.2744 0
M  V30 45 H 3.743 -1.7911 1.8386 0
M  V30 46 H 2.3228 -2.8046 1.5285 0
M  V30 47 H 3.2244 -2.5224 3.9649 0
M  V30 48 H 2.4615 -0.9163 3.9456 0
M  V30 49 H 0.7881 -1.5337 5.5483 0
M  V30 50 H 1.7443 -3.0394 5.7307 0
M  V30 51 H -0.7538 -3.1431 6.469 0
M  V30 52 H -1.1502 -3.0721 4.7261 0
M  V30 53 H -1.0095 -5.1782 5.2996 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 16 19
M  V30 28 1 18 20
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 11 33
M  V30 36 1 12 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 15 39
M  V30 42 1 16 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 24 49
M  V30 52 1 24 50
M  V30 53 1 25 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 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>
3658

>  <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00557

$$$$
DB00288
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.4875 1.4631 -2.1953 0
M  V30 2 C 0.3344 2.1599 -1.3202 0 CFG=2
M  V30 3 C 0.5139 3.6063 -1.9406 0 CFG=2
M  V30 4 C 1.6322 1.296 -1.2315 0 CFG=1
M  V30 5 C -0.4389 2.1998 0.0408 0 CFG=2
M  V30 6 C -0.8772 4.2651 -2.0017 0
M  V30 7 C 1.1379 3.5273 -3.3339 0
M  V30 8 C 1.4364 4.5326 -1.1149 0
M  V30 9 O 2.6883 1.9666 -0.552 0
M  V30 10 C 1.4054 -0.0873 -0.5762 0
M  V30 11 C -0.6512 0.7597 0.5303 0 CFG=1
M  V30 12 C -1.7906 2.9223 -0.1112 0
M  V30 13 C -1.4355 4.7279 -3.1345 0
M  V30 14 C -1.6369 4.32 -0.701 0
M  V30 15 C 0.5767 3.9889 -4.4593 0
M  V30 16 C 0.6682 -0.0118 0.7777 0 CFG=1
M  V30 17 C -1.4487 0.5229 1.8117 0
M  V30 18 C -0.748 4.6361 -4.4381 0
M  V30 19 C 0.0912 -1.357 1.3222 0 CFG=1
M  V30 20 C 1.5692 0.6499 1.8541 0
M  V30 21 C -1.0854 -0.9224 2.2127 0 CFG=2
M  V30 22 O -1.2562 5.0799 -5.4599 0
M  V30 23 O -0.5145 -2.1134 0.2711 0
M  V30 24 C 1.1082 -2.2283 2.0805 0
M  V30 25 O -2.1637 -1.8029 1.9085 0
M  V30 26 C -1.7978 -2.514 0.7326 0
M  V30 27 O 1.2966 -2.097 3.2928 0
M  V30 28 C 1.9039 -3.2256 1.2447 0
M  V30 29 C -1.8492 -4.0143 0.9982 0
M  V30 30 C -2.8556 -2.3364 -0.3485 0
M  V30 31 O 2.8862 -3.8808 2.0487 0
M  V30 32 C -3.3352 -4.3554 0.9401 0
M  V30 33 C -3.981 -3.2821 0.0622 0
M  V30 34 C 3.7123 -4.7012 1.35 0
M  V30 35 O 3.6684 -4.8801 0.1413 0
M  V30 36 C 4.6934 -5.3559 2.2727 0
M  V30 37 H 1.9879 1.1006 -2.2498 0
M  V30 38 H 0.1448 2.7547 0.7818 0
M  V30 39 H 2.1283 3.0844 -3.4106 0
M  V30 40 H 1.2081 4.5114 -0.0452 0
M  V30 41 H 2.495 4.2764 -1.2288 0
M  V30 42 H 1.3413 5.577 -1.4411 0
M  V30 43 H 3.4937 1.4267 -0.6455 0
M  V30 44 H 2.3718 -0.5858 -0.44 0
M  V30 45 H 0.8293 -0.6992 -1.2812 0
M  V30 46 H -1.2105 0.2498 -0.2694 0
M  V30 47 H -2.4608 2.3305 -0.7486 0
M  V30 48 H -2.2812 3.0085 0.8655 0
M  V30 49 H -2.4221 5.1762 -3.164 0
M  V30 50 H -1.113 4.9722 0.0072 0
M  V30 51 H -2.6333 4.7574 -0.8392 0
M  V30 52 H 1.0634 3.9216 -5.4244 0
M  V30 53 H -2.5243 0.6516 1.6529 0
M  V30 54 H -1.1311 1.2239 2.5917 0
M  V30 55 H 2.5362 0.1375 1.9145 0
M  V30 56 H 1.7786 1.7024 1.6555 0
M  V30 57 H 1.1222 0.614 2.853 0
M  V30 58 H -0.8984 -0.967 3.2898 0
M  V30 59 H 1.2134 -3.9756 0.847 0
M  V30 60 H 2.3966 -2.6813 0.4348 0
M  V30 61 H -1.4182 -4.2868 1.9672 0
M  V30 62 H -1.3024 -4.5645 0.223 0
M  V30 63 H -3.2154 -1.305 -0.4217 0
M  V30 64 H -2.4584 -2.6207 -1.3304 0
M  V30 65 H -3.7741 -4.3271 1.9442 0
M  V30 66 H -3.4974 -5.3613 0.54 0
M  V30 67 H -4.4734 -3.7158 -0.814 0
M  V30 68 H -4.7453 -2.7437 0.6346 0
M  V30 69 H 5.311 -4.5955 2.7569 0
M  V30 70 H 4.1607 -5.9517 3.0181 0
M  V30 71 H 5.3445 -6.0199 1.697 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 11 16
M  V30 37 1 12 14
M  V30 38 1 15 18
M  V30 39 1 19 21
M  V30 40 1 25 26
M  V30 41 1 32 33
M  V30 42 1 4 37
M  V30 43 1 5 38
M  V30 44 1 7 39
M  V30 45 1 8 40
M  V30 46 1 8 41
M  V30 47 1 8 42
M  V30 48 1 9 43
M  V30 49 1 10 44
M  V30 50 1 10 45
M  V30 51 1 11 46
M  V30 52 1 12 47
M  V30 53 1 12 48
M  V30 54 1 13 49
M  V30 55 1 14 50
M  V30 56 1 14 51
M  V30 57 1 15 52
M  V30 58 1 17 53
M  V30 59 1 17 54
M  V30 60 1 20 55
M  V30 61 1 20 56
M  V30 62 1 20 57
M  V30 63 1 21 58
M  V30 64 1 28 59
M  V30 65 1 28 60
M  V30 66 1 29 61
M  V30 67 1 29 62
M  V30 68 1 30 63
M  V30 69 1 30 64
M  V30 70 1 32 65
M  V30 71 1 32 66
M  V30 72 1 33 67
M  V30 73 1 33 68
M  V30 74 1 36 69
M  V30 75 1 36 70
M  V30 76 1 36 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
443958

>  <SMILES>
[H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

>  <DRUGBANK_ID>
DB00288

$$$$
DB00831
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.2156 -0.8135 -1.3019 0
M  V30 2 C 4.0596 -1.8637 -0.457 0
M  V30 3 C 4.3422 0.7308 -1.3814 0
M  V30 4 C 2.8605 -1.4029 0.1213 0
M  V30 5 C 4.4267 -3.2219 -0.3847 0
M  V30 6 C 3.1184 0.9725 -0.7247 0
M  V30 7 C 4.9675 1.735 -2.1485 0
M  V30 8 N 2.4798 -0.0304 0.0638 0
M  V30 9 C 2.0546 -2.3841 0.746 0
M  V30 10 C 3.6142 -4.1557 0.2487 0
M  V30 11 C 2.5604 2.2595 -0.908 0
M  V30 12 C 4.392 2.9912 -2.2946 0
M  V30 13 C 1.3864 0.412 0.9607 0
M  V30 14 C 2.4164 -3.7443 0.8265 0
M  V30 15 C 3.1826 3.2524 -1.6752 0
M  V30 16 C 0.0139 0.3185 0.2783 0
M  V30 17 C 1.497 -4.7383 1.4921 0
M  V30 18 C -1.085 0.8315 1.2163 0
M  V30 19 F 0.8273 -4.2115 2.5556 0
M  V30 20 F 0.5421 -5.2095 0.6448 0
M  V30 21 F 2.1476 -5.8349 1.9715 0
M  V30 22 N -2.4392 0.6203 0.6834 0
M  V30 23 C -2.7172 1.4582 -0.5034 0
M  V30 24 C -3.4478 0.9202 1.7251 0
M  V30 25 C -4.1723 1.3107 -1.009 0
M  V30 26 C -4.8977 0.7644 1.2138 0
M  V30 27 N -5.1624 1.617 0.0401 0
M  V30 28 C -6.5211 1.409 -0.4543 0
M  V30 29 H 5.3595 -3.5608 -0.8329 0
M  V30 30 H 5.9163 1.5356 -2.6429 0
M  V30 31 H 1.0957 -2.121 1.1853 0
M  V30 32 H 3.9205 -5.1995 0.2836 0
M  V30 33 H 1.6066 2.5349 -0.4706 0
M  V30 34 H 4.8836 3.754 -2.8914 0
M  V30 35 H 1.5638 1.433 1.3231 0
M  V30 36 H 1.3881 -0.1628 1.8959 0
M  V30 37 H 2.7123 4.2262 -1.7862 0
M  V30 38 H -0.201 -0.7166 -0.0095 0
M  V30 39 H 0.0218 0.8961 -0.6512 0
M  V30 40 H -0.9936 0.2829 2.163 0
M  V30 41 H -0.9161 1.8918 1.4455 0
M  V30 42 H -2.5221 2.5156 -0.2795 0
M  V30 43 H -2.0578 1.1702 -1.3289 0
M  V30 44 H -3.3111 1.9412 2.1073 0
M  V30 45 H -3.3124 0.2345 2.5702 0
M  V30 46 H -4.3155 0.2903 -1.3899 0
M  V30 47 H -4.3118 1.9967 -1.8532 0
M  V30 48 H -5.0829 -0.2919 0.9765 0
M  V30 49 H -5.5794 1.0411 2.0273 0
M  V30 50 H -6.6978 0.3733 -0.7661 0
M  V30 51 H -6.7225 2.0648 -1.3084 0
M  V30 52 H -7.2538 1.6652 0.3189 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 6 8
M  V30 29 1 10 14
M  V30 30 1 12 15
M  V30 31 1 26 27
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 12 34
M  V30 38 1 13 35
M  V30 39 1 13 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 23 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 25 47
M  V30 51 1 26 48
M  V30 52 1 26 49
M  V30 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5566

>  <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

>  <DRUGBANK_ID>
DB00831

$$$$
DB00324
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.8596 -0.2424 0.4848 0
M  V30 2 C 0.5815 -0.0327 0.983 0 CFG=2
M  V30 3 C 0.7636 0.7654 2.3388 0 CFG=2
M  V30 4 C -0.0287 -1.4635 1.1166 0 CFG=1
M  V30 5 C -0.1591 0.8179 -0.097 0 CFG=2
M  V30 6 C 1.4515 2.1148 2.0071 0
M  V30 7 C 1.5952 -0.05 3.33 0
M  V30 8 C -0.5645 1.0743 3.0702 0
M  V30 9 O -1.2602 -1.4676 1.8327 0
M  V30 10 C -0.2255 -2.1751 -0.2422 0
M  V30 11 C -0.2284 0.0161 -1.4068 0 CFG=1
M  V30 12 C 0.5519 2.1649 -0.3237 0
M  V30 13 C 2.6242 2.4827 2.5597 0
M  V30 14 C 0.7199 2.9685 0.9746 0 CFG=2
M  V30 15 C 2.7599 0.3333 3.8665 0
M  V30 16 C -0.9943 -1.3235 -1.276 0 CFG=1
M  V30 17 C -0.8624 0.6717 -2.6271 0
M  V30 18 C 3.3546 1.6351 3.5243 0
M  V30 19 C 1.3556 4.3269 0.6472 0
M  V30 20 C -0.9342 -1.8101 -2.76 0 CFG=1
M  V30 21 C -2.4759 -1.1419 -0.8485 0
M  V30 22 C -1.1699 -0.5035 -3.5736 0
M  V30 23 O 4.4108 2.0024 4.0238 0
M  V30 24 O 0.3816 -2.2861 -3.0666 0
M  V30 25 C -1.9369 -2.928 -3.1269 0
M  V30 26 O -2.8737 -2.744 -3.907 0
M  V30 27 C -1.7511 -4.279 -2.4814 0
M  V30 28 H 0.6688 -2.0853 1.6897 0
M  V30 29 H -1.1753 1.0418 0.2423 0
M  V30 30 H 1.1922 -1.0109 3.6427 0
M  V30 31 H -0.4169 1.8308 3.8525 0
M  V30 32 H -0.978 0.1944 3.575 0
M  V30 33 H -1.3398 1.4556 2.3996 0
M  V30 34 H -1.5262 -2.3957 1.9603 0
M  V30 35 H -0.7488 -3.1235 -0.08 0
M  V30 36 H 0.769 -2.4269 -0.6304 0
M  V30 37 H 0.8138 -0.2022 -1.6906 0
M  V30 38 H 1.5346 1.9933 -0.7837 0
M  V30 39 H -0.0272 2.7636 -1.0379 0
M  V30 40 H 3.128 3.414 2.3315 0
M  V30 41 H -0.277 3.1956 1.3733 0
M  V30 42 H 3.3073 -0.2772 4.5738 0
M  V30 43 H -0.1901 1.3935 -3.1022 0
M  V30 44 H -1.7843 1.2026 -2.3639 0
M  V30 45 H 0.7337 4.8793 -0.0663 0
M  V30 46 H 2.3491 4.2133 0.1997 0
M  V30 47 H 1.4468 4.9474 1.5454 0
M  V30 48 H -3.0809 -0.6647 -1.6265 0
M  V30 49 H -2.9396 -2.1111 -0.6347 0
M  V30 50 H -2.5945 -0.5291 0.0469 0
M  V30 51 H -0.5154 -0.4535 -4.4515 0
M  V30 52 H -2.2003 -0.402 -3.9307 0
M  V30 53 H 0.4526 -2.3619 -4.0358 0
M  V30 54 H -2.2345 -5.042 -3.0987 0
M  V30 55 H -0.6908 -4.5302 -2.4088 0
M  V30 56 H -2.2084 -4.283 -1.4903 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 11 16
M  V30 28 1 12 14
M  V30 29 1 15 18
M  V30 30 1 20 22
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 22 52
M  V30 56 1 24 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 14 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9878

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

>  <DRUGBANK_ID>
DB00324

$$$$
DB00769
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 -2.8015 -5.2077 5.7697 0
M  V30 2 C -2.1653 -4.4022 5.0946 0
M  V30 3 C -0.9602 -4.8549 4.3628 0
M  V30 4 C -2.5101 -2.9372 5.0473 0
M  V30 5 C -0.2653 -4.0239 3.5656 0
M  V30 6 C -2.1758 -2.3631 3.6785 0
M  V30 7 C -0.6935 -2.5814 3.2516 0 CFG=2
M  V30 8 C 1.0388 -4.4814 2.9592 0
M  V30 9 C -0.5917 -2.3418 1.6909 0 CFG=1
M  V30 10 C 0.211 -1.647 4.0865 0
M  V30 11 C 1.0777 -4.247 1.4565 0
M  V30 12 C -1.0247 -0.9269 1.2016 0 CFG=1
M  V30 13 C 0.7861 -2.7808 1.0976 0 CFG=1
M  V30 14 O -0.2864 0.0911 1.861 0
M  V30 15 C -0.9022 -0.749 -0.3267 0
M  V30 16 C 0.7507 -2.6007 -0.4282 0 CFG=1
M  V30 17 C 0.4817 -1.1461 -0.8799 0 CFG=1
M  V30 18 C 1.9762 -3.0055 -1.241 0
M  V30 19 C 0.5773 -1.3303 -2.4284 0 CFG=1
M  V30 20 C 1.5753 -0.1536 -0.3969 0
M  V30 21 C 1.7999 -2.2804 -2.5914 0
M  V30 22 O -0.5803 -2.0219 -2.9181 0
M  V30 23 C 0.7325 -0.0081 -3.212 0
M  V30 24 O 1.8372 0.4507 -3.5156 0
M  V30 25 C -0.5587 0.7013 -3.6223 0
M  V30 26 O -0.3336 2.0609 -3.9975 0
M  V30 27 C -0.2029 2.9169 -2.9374 0
M  V30 28 O -0.3639 2.5884 -1.7687 0
M  V30 29 C 0.1865 4.3035 -3.4586 0
M  V30 30 N -0.0011 5.3688 -2.438 0
M  V30 31 C -1.4392 5.6215 -2.221 0
M  V30 32 C 0.6987 6.6034 -2.8372 0
M  V30 33 C -1.7071 6.2983 -0.88 0
M  V30 34 C 2.2104 6.5018 -2.6543 0
M  V30 35 H -0.6492 -5.8734 4.5675 0
M  V30 36 H -1.9712 -2.4212 5.8482 0
M  V30 37 H -3.5845 -2.8264 5.2313 0
M  V30 38 H -2.8416 -2.8365 2.9432 0
M  V30 39 H -2.4243 -1.2948 3.6772 0
M  V30 40 H 1.2154 -5.5463 3.1546 0
M  V30 41 H 1.8649 -3.9408 3.4372 0
M  V30 42 H -1.3272 -3.0275 1.2367 0
M  V30 43 H 1.2216 -1.5704 3.6737 0
M  V30 44 H -0.1995 -0.635 4.1568 0
M  V30 45 H 0.3156 -2.0052 5.1182 0
M  V30 46 H 2.0672 -4.5358 1.0833 0
M  V30 47 H 0.3497 -4.9062 0.9654 0
M  V30 48 H -2.0761 -0.7646 1.4639 0
M  V30 49 H 1.5866 -2.168 1.5243 0
M  V30 50 H -0.5323 0.9484 1.4674 0
M  V30 51 H -1.1175 0.2924 -0.587 0
M  V30 52 H -1.6836 -1.3597 -0.7954 0
M  V30 53 H -0.0747 -3.2364 -0.7889 0
M  V30 54 H 2.9047 -2.6862 -0.7542 0
M  V30 55 H 2.0332 -4.0898 -1.3817 0
M  V30 56 H 1.7677 -0.212 0.6757 0
M  V30 57 H 1.2853 0.8791 -0.6146 0
M  V30 58 H 2.5414 -0.3214 -0.8835 0
M  V30 59 H 1.6403 -3.0158 -3.3881 0
M  V30 60 H 2.7258 -1.7459 -2.8292 0
M  V30 61 H -0.3528 -2.4353 -3.7705 0
M  V30 62 H -0.9508 0.1851 -4.5047 0
M  V30 63 H -1.3179 0.6348 -2.8383 0
M  V30 64 H -0.4004 4.5313 -4.3567 0
M  V30 65 H 1.2395 4.2142 -3.7434 0
M  V30 66 H -1.8637 6.2177 -3.0387 0
M  V30 67 H -1.9982 4.6784 -2.205 0
M  V30 68 H 0.4619 6.8744 -3.8739 0
M  V30 69 H 0.374 7.4442 -2.2147 0
M  V30 70 H -2.7866 6.3713 -0.71 0
M  V30 71 H -1.3005 7.3125 -0.8369 0
M  V30 72 H -1.2781 5.7189 -0.0554 0
M  V30 73 H 2.6725 7.4777 -2.8384 0
M  V30 74 H 2.6664 5.7903 -3.3479 0
M  V30 75 H 2.4635 6.2006 -1.6322 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 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 6 7
M  V30 35 1 11 13
M  V30 36 1 16 17
M  V30 37 1 19 21
M  V30 38 1 3 35
M  V30 39 1 4 36
M  V30 40 1 4 37
M  V30 41 1 6 38
M  V30 42 1 6 39
M  V30 43 1 8 40
M  V30 44 1 8 41
M  V30 45 1 9 42
M  V30 46 1 10 43
M  V30 47 1 10 44
M  V30 48 1 10 45
M  V30 49 1 11 46
M  V30 50 1 11 47
M  V30 51 1 12 48
M  V30 52 1 13 49
M  V30 53 1 14 50
M  V30 54 1 15 51
M  V30 55 1 15 52
M  V30 56 1 16 53
M  V30 57 1 18 54
M  V30 58 1 18 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 20 58
M  V30 62 1 21 59
M  V30 63 1 21 60
M  V30 64 1 22 61
M  V30 65 1 25 62
M  V30 66 1 25 63
M  V30 67 1 29 64
M  V30 68 1 29 65
M  V30 69 1 31 66
M  V30 70 1 31 67
M  V30 71 1 32 68
M  V30 72 1 32 69
M  V30 73 1 33 70
M  V30 74 1 33 71
M  V30 75 1 33 72
M  V30 76 1 34 73
M  V30 77 1 34 74
M  V30 78 1 34 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
84088

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

>  <DRUGBANK_ID>
DB00769

$$$$
DB00850
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 Cl -4.8788 2.9251 1.8681 0
M  V30 2 C -4.8936 2.0588 0.3803 0
M  V30 3 C -3.8942 1.1165 0.1156 0
M  V30 4 C -5.8939 2.3021 -0.5438 0
M  V30 5 C -3.8566 0.3732 -1.0865 0
M  V30 6 C -5.8829 1.5988 -1.7423 0
M  V30 7 N -2.8411 -0.5921 -1.3528 0
M  V30 8 C -4.8774 0.6502 -2.0206 0
M  V30 9 C -2.6065 -1.2213 -2.6113 0
M  V30 10 C -2.0118 -1.0396 -0.209 0
M  V30 11 S -5.0174 -0.1547 -3.5969 0
M  V30 12 C -3.5112 -1.0916 -3.6845 0
M  V30 13 C -1.4518 -1.998 -2.8647 0
M  V30 14 C -0.7421 -0.1896 -0.0561 0
M  V30 15 C -3.2718 -1.7283 -4.9194 0
M  V30 16 C -1.2156 -2.6244 -4.0948 0
M  V30 17 C 0.1148 -0.7143 1.1019 0
M  V30 18 C -2.1301 -2.4928 -5.1247 0
M  V30 19 N 1.2702 0.1464 1.3968 0
M  V30 20 C 2.2828 0.1186 0.3197 0
M  V30 21 C 1.9147 -0.2835 2.6573 0
M  V30 22 C 3.5395 0.9503 0.667 0
M  V30 23 C 3.1694 0.5509 3.0055 0
M  V30 24 N 4.1755 0.5215 1.9287 0
M  V30 25 C 5.345 1.3746 2.223 0
M  V30 26 C 6.2285 0.8894 3.3864 0
M  V30 27 O 6.8632 -0.345 3.0676 0
M  V30 28 H -3.1341 0.9954 0.8794 0
M  V30 29 H -6.674 3.0312 -0.3462 0
M  V30 30 H -6.6681 1.7956 -2.4703 0
M  V30 31 H -1.7514 -2.1017 -0.3044 0
M  V30 32 H -2.591 -1.0321 0.7234 0
M  V30 33 H -0.6796 -2.133 -2.1148 0
M  V30 34 H -1.0027 0.8593 0.1243 0
M  V30 35 H -0.1719 -0.204 -0.9901 0
M  V30 36 H -3.9839 -1.6251 -5.7361 0
M  V30 37 H -0.3115 -3.2103 -4.2399 0
M  V30 38 H -0.5252 -0.7561 1.993 0
M  V30 39 H 0.4365 -1.7429 0.8929 0
M  V30 40 H -1.9572 -2.9747 -6.0825 0
M  V30 41 H 1.8632 0.5371 -0.6013 0
M  V30 42 H 2.5855 -0.9147 0.1037 0
M  V30 43 H 1.2011 -0.1788 3.4839 0
M  V30 44 H 2.1958 -1.3441 2.6014 0
M  V30 45 H 4.2539 0.8408 -0.1578 0
M  V30 46 H 3.2612 2.0119 0.7191 0
M  V30 47 H 3.5901 0.1342 3.9266 0
M  V30 48 H 2.8647 1.5838 3.2209 0
M  V30 49 H 5.0219 2.4036 2.4255 0
M  V30 50 H 5.9829 1.401 1.3301 0
M  V30 51 H 7.0166 1.627 3.5709 0
M  V30 52 H 5.6591 0.7703 4.3125 0
M  V30 53 H 7.3106 -0.6527 3.8727 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 1 11 12
M  V30 29 1 16 18
M  V30 30 1 23 24
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 17 39
M  V30 43 1 18 40
M  V30 44 1 20 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 23 47
M  V30 51 1 23 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 27 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4748

>  <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

>  <DRUGBANK_ID>
DB00850

$$$$
DB00240
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.4877 2.6845 2.196 0
M  V30 2 C -1.3767 2.2221 0.7001 0 CFG=1
M  V30 3 C -0.8506 0.9027 0.0749 0 CFG=2
M  V30 4 C -2.8734 2.135 1.0129 0
M  V30 5 C -1.2181 -0.3567 0.9431 0 CFG=1
M  V30 6 C 0.6696 0.9277 -0.1799 0 CFG=1
M  V30 7 C -3.1877 0.9203 1.8558 0
M  V30 8 C -2.7667 -0.4325 1.2634 0 CFG=2
M  V30 9 C -0.5899 -1.6684 0.3771 0 CFG=1
M  V30 10 C 1.2081 -0.3268 -0.9058 0 CFG=2
M  V30 11 C 1.246 2.0952 -0.9806 0
M  V30 12 C -3.7562 1.0622 3.0668 0
M  V30 13 C -3.0444 -1.5659 2.2457 0
M  V30 14 C -3.6611 -0.7025 0.0312 0
M  V30 15 O -1.3092 -2.141 -0.7504 0
M  V30 16 C 0.9042 -1.5338 0.0089 0
M  V30 17 C 2.7173 0.0844 -1.0584 0 CFG=1
M  V30 18 C 0.5726 -0.5417 -2.3082 0
M  V30 19 C 2.6106 1.5844 -1.5096 0 CFG=2
M  V30 20 C -4.0178 -0.095 3.9459 0
M  V30 21 C -3.6079 -1.4226 3.4525 0
M  V30 22 O 3.3996 0.063 0.1981 0
M  V30 23 C 3.4916 -0.7559 -2.1049 0
M  V30 24 C 3.7673 2.4701 -1.0512 0
M  V30 25 O -4.5491 0.0406 5.0406 0
M  V30 26 O 3.5104 -0.4866 -3.3103 0
M  V30 27 C 4.2414 -1.9819 -1.5993 0
M  V30 28 O 4.5712 -2.8691 -2.6573 0
M  V30 29 H -1.2164 3.0481 -0.0012 0
M  V30 30 H -1.357 0.8104 -0.892 0
M  V30 31 H -3.4408 2.0791 0.0761 0
M  V30 32 H -3.207 3.0585 1.5039 0
M  V30 33 H -0.7109 -0.2105 1.9109 0
M  V30 34 H 1.1527 0.9664 0.8082 0
M  V30 35 H -0.6628 -2.4509 1.141 0
M  V30 36 H 1.3478 2.9944 -0.3641 0
M  V30 37 H 0.5927 2.3507 -1.8234 0
M  V30 38 H -4.0336 2.0264 3.4782 0
M  V30 39 H -2.8003 -2.5754 1.922 0
M  V30 40 H -4.7146 -0.4845 0.2521 0
M  V30 41 H -3.383 -0.0916 -0.8326 0
M  V30 42 H -3.6327 -1.7507 -0.2854 0
M  V30 43 H -0.9437 -3.0066 -1.0057 0
M  V30 44 H 1.453 -1.4466 0.9531 0
M  V30 45 H 1.2487 -2.4541 -0.4771 0
M  V30 46 H -0.5183 -0.5418 -2.295 0
M  V30 47 H 0.889 -1.5028 -2.7296 0
M  V30 48 H 0.8555 0.2333 -3.0267 0
M  V30 49 H 2.5759 1.6552 -2.604 0
M  V30 50 H -3.8047 -2.2616 4.1087 0
M  V30 51 H 3.306 -0.8013 0.6276 0
M  V30 52 H 3.6596 3.4794 -1.463 0
M  V30 53 H 3.804 2.5629 0.0392 0
M  V30 54 H 4.7248 2.0673 -1.3966 0
M  V30 55 H 5.1647 -1.6575 -1.112 0
M  V30 56 H 3.622 -2.5322 -0.8884 0
M  V30 57 H 4.7133 -2.3083 -3.4473 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 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 1 7 8
M  V30 29 1 10 16
M  V30 30 1 17 19
M  V30 31 1 20 21
M  V30 32 1 2 29
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 4 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 9 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 18 48
M  V30 52 1 19 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 57 1 24 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 5 6 8 9 10 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311000

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

>  <DRUGBANK_ID>
DB00240

$$$$
DB00341
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.0056 3.3712 6.5093 0
M  V30 2 C 1.3008 2.7992 5.0474 0
M  V30 3 C 1.0232 1.4434 4.8975 0
M  V30 4 C 1.0118 3.6962 4.0218 0
M  V30 5 C 0.4519 0.9804 3.7101 0
M  V30 6 C 0.4405 3.2332 2.8337 0
M  V30 7 C 0.1577 1.8671 2.6583 0
M  V30 8 C -0.4906 1.3822 1.3512 0 CFG=1
M  V30 9 N 0.1592 0.1621 0.7841 0
M  V30 10 C -2.0033 1.2303 1.5681 0
M  V30 11 C 1.6023 0.3991 0.5237 0
M  V30 12 C -0.462 -0.2146 -0.513 0
M  V30 13 C -2.5516 0.0976 2.1949 0
M  V30 14 C -2.8743 2.2566 1.1633 0
M  V30 15 C 2.2946 -0.8195 -0.126 0
M  V30 16 C 0.2259 -1.4287 -1.1809 0
M  V30 17 C -3.9282 -0.01 2.4 0
M  V30 18 C -4.251 2.147 1.3698 0
M  V30 19 N 1.6655 -1.2085 -1.4004 0
M  V30 20 C -4.777 1.0143 1.9872 0
M  V30 21 C 2.3425 -2.3896 -1.9698 0
M  V30 22 C 1.8483 -2.8322 -3.3614 0
M  V30 23 O 2.0489 -1.7871 -4.3149 0
M  V30 24 C 1.5514 -2.109 -5.6042 0
M  V30 25 C 0.0352 -2.0721 -5.7792 0
M  V30 26 O -0.8163 -1.8712 -4.9291 0
M  V30 27 O -0.3326 -2.3177 -7.0565 0
M  V30 28 H 1.2458 0.7423 5.6968 0
M  V30 29 H 1.2243 4.7551 4.141 0
M  V30 30 H 0.2423 -0.0813 3.5999 0
M  V30 31 H 0.2135 3.9473 2.0451 0
M  V30 32 H -0.3506 2.1811 0.6072 0
M  V30 33 H 1.7381 1.276 -0.1242 0
M  V30 34 H 2.135 0.6019 1.4587 0
M  V30 35 H -0.4381 0.6346 -1.21 0
M  V30 36 H -1.513 -0.4879 -0.3717 0
M  V30 37 H -1.9022 -0.7131 2.5166 0
M  V30 38 H -2.4843 3.1518 0.6845 0
M  V30 39 H 2.2821 -1.6582 0.5833 0
M  V30 40 H 3.3449 -0.5573 -0.3024 0
M  V30 41 H -0.2793 -1.5979 -2.1372 0
M  V30 42 H 0.0631 -2.3194 -0.5594 0
M  V30 43 H -4.3363 -0.8939 2.8826 0
M  V30 44 H -4.9132 2.9477 1.051 0
M  V30 45 H -5.8484 0.9305 2.1485 0
M  V30 46 H 2.264 -3.242 -1.283 0
M  V30 47 H 3.4084 -2.1484 -2.0718 0
M  V30 48 H 2.4327 -3.7053 -3.6756 0
M  V30 49 H 0.7971 -3.133 -3.3235 0
M  V30 50 H 1.9188 -3.0958 -5.9078 0
M  V30 51 H 1.9666 -1.3635 -6.2908 0
M  V30 52 H -1.3109 -2.2519 -7.0324 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 6 7
M  V30 28 1 16 19
M  V30 29 1 18 20
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 12 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 15 40
M  V30 43 1 16 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 21 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 22 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 27 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2678

>  <SMILES>
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00341

$$$$
DB00251
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1856 -2.996 -4.2126 0
M  V30 2 C 3.333 -4.0245 -3.4277 0
M  V30 3 C 3.0081 -4.8326 -2.3188 0
M  V30 4 C 4.6209 -4.0382 -3.9797 0
M  V30 5 C 4.0262 -5.6696 -1.8089 0
M  V30 6 C 1.6189 -4.8628 -1.6704 0 CFG=2
M  V30 7 C 5.6016 -4.8641 -3.4432 0
M  V30 8 C 5.309 -5.6846 -2.3625 0
M  V30 9 O 1.1917 -3.5028 -1.4174 0
M  V30 10 O 1.6855 -5.5317 -0.3867 0
M  V30 11 C 0.5381 -5.5382 -2.5377 0
M  V30 12 Cl 7.1792 -4.8774 -4.127 0
M  V30 13 C 1.4221 -3.2813 -0.0194 0 CFG=2
M  V30 14 C 1.1111 -4.633 0.5594 0
M  V30 15 N 0.8798 -6.8679 -2.9846 0
M  V30 16 C 0.5304 -2.1724 0.5274 0
M  V30 17 N 0.5393 -7.9557 -2.268 0
M  V30 18 C 1.46 -7.2256 -4.1629 0
M  V30 19 O 1.0416 -0.9185 0.0663 0
M  V30 20 C 0.9889 -8.9387 -3.0518 0
M  V30 21 N 1.5601 -8.5332 -4.2237 0
M  V30 22 C 0.3689 0.207 0.4492 0
M  V30 23 C -0.7601 0.2576 1.2587 0
M  V30 24 C 0.8948 1.3992 -0.0413 0
M  V30 25 C -1.3455 1.4936 1.5736 0
M  V30 26 C 0.3022 2.6288 0.2755 0
M  V30 27 C -0.8278 2.7089 1.0995 0
M  V30 28 N -1.4385 3.9153 1.4242 0
M  V30 29 C -1.7039 4.1978 2.8482 0
M  V30 30 C -1.1955 5.1149 0.6053 0
M  V30 31 C -2.7852 5.2937 3.0107 0
M  V30 32 C -2.2918 6.1818 0.8347 0
M  V30 33 N -2.4666 6.5279 2.2626 0
M  V30 34 C -3.4198 7.6366 2.4577 0
M  V30 35 C -4.8974 7.2992 2.2254 0
M  V30 36 C -3.2378 8.2527 3.8512 0
M  V30 37 H 4.8568 -3.406 -4.8326 0
M  V30 38 H 3.8268 -6.3349 -0.9682 0
M  V30 39 H 6.068 -6.3417 -1.9448 0
M  V30 40 H -0.3997 -5.6195 -1.9728 0
M  V30 41 H 0.2997 -4.9471 -3.4281 0
M  V30 42 H 2.4827 -3.0266 0.0988 0
M  V30 43 H 0.0346 -4.8324 0.6034 0
M  V30 44 H 1.5467 -4.7915 1.5494 0
M  V30 45 H 0.5536 -2.1943 1.6234 0
M  V30 46 H -0.494 -2.3064 0.1595 0
M  V30 47 H 1.7815 -6.5201 -4.9165 0
M  V30 48 H 0.8934 -9.9781 -2.7653 0
M  V30 49 H -1.2239 -0.6368 1.6582 0
M  V30 50 H 1.7756 1.3786 -0.6781 0
M  V30 51 H -2.2488 1.4898 2.1783 0
M  V30 52 H 0.7641 3.5266 -0.1237 0
M  V30 53 H -2.0501 3.311 3.3895 0
M  V30 54 H -0.7722 4.5261 3.3268 0
M  V30 55 H -0.2142 5.5394 0.8526 0
M  V30 56 H -1.2004 4.8612 -0.4617 0
M  V30 57 H -3.7442 4.8778 2.6766 0
M  V30 58 H -2.875 5.5091 4.0807 0
M  V30 59 H -2.009 7.0773 0.2682 0
M  V30 60 H -3.2334 5.8102 0.4113 0
M  V30 61 H -3.1515 8.4318 1.7489 0
M  V30 62 H -5.0663 6.8852 1.2269 0
M  V30 63 H -5.5088 8.2053 2.3063 0
M  V30 64 H -5.2765 6.5854 2.964 0
M  V30 65 H -3.819 9.1778 3.9375 0
M  V30 66 H -3.5708 7.5802 4.6482 0
M  V30 67 H -2.188 8.508 4.0337 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 13 14
M  V30 38 1 20 21
M  V30 39 1 26 27
M  V30 40 1 32 33
M  V30 41 1 4 37
M  V30 42 1 5 38
M  V30 43 1 8 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 13 42
M  V30 47 1 14 43
M  V30 48 1 14 44
M  V30 49 1 16 45
M  V30 50 1 16 46
M  V30 51 1 18 47
M  V30 52 1 20 48
M  V30 53 1 23 49
M  V30 54 1 24 50
M  V30 55 1 25 51
M  V30 56 1 26 52
M  V30 57 1 29 53
M  V30 58 1 29 54
M  V30 59 1 30 55
M  V30 60 1 30 56
M  V30 61 1 31 57
M  V30 62 1 31 58
M  V30 63 1 32 59
M  V30 64 1 32 60
M  V30 65 1 34 61
M  V30 66 1 35 62
M  V30 67 1 35 63
M  V30 68 1 35 64
M  V30 69 1 36 65
M  V30 70 1 36 66
M  V30 71 1 36 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441383

>  <SMILES>
CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

>  <DRUGBANK_ID>
DB00251

$$$$
DB00354
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.3211 3.1225 -6.7346 0
M  V30 2 C 1.1285 2.6573 -5.5844 0
M  V30 3 C 0.7557 1.3204 -5.4764 0
M  V30 4 C 0.5421 3.6213 -4.7677 0
M  V30 5 C -0.212 0.9441 -4.5421 0
M  V30 6 C -0.4258 3.2451 -3.8326 0
M  V30 7 C -0.8126 1.8996 -3.7019 0
M  V30 8 C -1.8951 1.5112 -2.6817 0 CFG=2
M  V30 9 N -1.5446 0.3027 -1.8751 0
M  V30 10 C -3.2472 1.4001 -3.4011 0
M  V30 11 C -0.2721 0.5074 -1.1349 0
M  V30 12 C -2.5976 0.0093 -0.8691 0
M  V30 13 C -3.5991 0.2594 -4.1437 0
M  V30 14 C -4.1565 2.471 -3.3506 0
M  V30 15 C 0.0925 -0.6916 -0.2294 0
M  V30 16 C -2.2372 -1.1924 0.0331 0
M  V30 17 C -4.8263 0.1875 -4.8053 0
M  V30 18 C -5.3835 2.397 -4.0135 0
M  V30 19 N -0.9676 -0.988 0.754 0
M  V30 20 C -5.7177 1.2558 -4.7394 0
M  V30 21 C -0.6425 -2.1769 1.5588 0
M  V30 22 C 0.5197 -1.9618 2.5042 0
M  V30 23 C 0.475 -0.9543 3.4725 0
M  V30 24 C 1.6549 -2.7751 2.4417 0
M  V30 25 C 1.5451 -0.7628 4.3523 0
M  V30 26 C 2.7253 -2.5815 3.3245 0
M  V30 27 C 2.6963 -1.5716 4.2998 0
M  V30 28 C 3.8547 -1.3303 5.2831 0
M  V30 29 C 4.4022 0.1016 5.099 0
M  V30 30 C 3.3495 -1.4984 6.7325 0
M  V30 31 C 5.0433 -2.3008 5.0986 0
M  V30 32 H 1.2103 0.5671 -6.1136 0
M  V30 33 H 0.8299 4.6654 -4.8555 0
M  V30 34 H -0.4938 -0.1035 -4.462 0
M  V30 35 H -0.88 4.0112 -3.2078 0
M  V30 36 H -1.9779 2.3448 -1.9677 0
M  V30 37 H -0.3283 1.4153 -0.5183 0
M  V30 38 H 0.5618 0.6405 -1.8321 0
M  V30 39 H -2.7815 0.8889 -0.2367 0
M  V30 40 H -3.5436 -0.2399 -1.3611 0
M  V30 41 H -2.916 -0.5849 -4.1998 0
M  V30 42 H -3.9131 3.3738 -2.7953 0
M  V30 43 H 0.2919 -1.5681 -0.8609 0
M  V30 44 H 1.0268 -0.4415 0.2864 0
M  V30 45 H -3.0498 -1.3273 0.7576 0
M  V30 46 H -2.1933 -2.1018 -0.5816 0
M  V30 47 H -5.0842 -0.7024 -5.373 0
M  V30 48 H -6.0774 3.2323 -3.9664 0
M  V30 49 H -6.6718 1.2002 -5.2567 0
M  V30 50 H -1.5042 -2.4465 2.1848 0
M  V30 51 H -0.4526 -3.0433 0.9112 0
M  V30 52 H -0.3956 -0.305 3.5388 0
M  V30 53 H 1.721 -3.5691 1.7014 0
M  V30 54 H 1.4637 0.0376 5.0844 0
M  V30 55 H 3.5792 -3.2453 3.2225 0
M  V30 56 H 3.6487 0.8653 5.321 0
M  V30 57 H 5.2529 0.2883 5.7649 0
M  V30 58 H 4.7422 0.2645 4.0694 0
M  V30 59 H 2.925 -2.4972 6.8889 0
M  V30 60 H 4.1649 -1.3659 7.4533 0
M  V30 61 H 2.5742 -0.7679 6.9889 0
M  V30 62 H 5.4835 -2.2142 4.0984 0
M  V30 63 H 4.7401 -3.3434 5.2497 0
M  V30 64 H 5.8414 -2.0898 5.8207 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 6 7
M  V30 32 1 16 19
M  V30 33 1 18 20
M  V30 34 1 26 27
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 5 34
M  V30 38 1 6 35
M  V30 39 1 8 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 23 52
M  V30 56 1 24 53
M  V30 57 1 25 54
M  V30 58 1 26 55
M  V30 59 1 29 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 30 61
M  V30 65 1 31 62
M  V30 66 1 31 63
M  V30 67 1 31 64
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>
6729

>  <SMILES>
CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

>  <DRUGBANK_ID>
DB00354

$$$$
DB00234
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 -1.8265 0.0 0.238 0
M  V30 2 C -0.9533 1.1439 0.0492 0 CFG=1
M  V30 3 C -3.0534 0.3847 0.8638 0
M  V30 4 C 0.3704 0.6379 -0.5898 0 CFG=2
M  V30 5 C -1.6878 2.1891 -0.8271 0
M  V30 6 C -3.7998 1.4173 0.0109 0
M  V30 7 O 1.0955 -0.1004 0.4236 0
M  V30 8 C 1.2708 1.7661 -1.0701 0
M  V30 9 N -2.9833 2.6152 -0.2503 0
M  V30 10 C 1.4381 -1.3692 0.0274 0
M  V30 11 C 1.9547 2.5877 -0.16 0
M  V30 12 C 1.4176 2.0125 -2.4444 0
M  V30 13 C 0.9148 -2.4627 0.7337 0
M  V30 14 C 2.3512 -1.5605 -1.0138 0
M  V30 15 C 2.7636 3.6303 -0.6137 0
M  V30 16 C 2.2263 3.0569 -2.8953 0
M  V30 17 O 0.0722 -2.1654 1.7724 0
M  V30 18 C 1.2886 -3.7538 0.3494 0
M  V30 19 C 2.7142 -2.8519 -1.3889 0
M  V30 20 C 2.8978 3.8653 -1.9803 0
M  V30 21 C -0.6476 -3.2432 2.3616 0
M  V30 22 C 2.1796 -3.9462 -0.7119 0
M  V30 23 C -1.6118 -2.6604 3.3794 0
M  V30 24 H -0.7395 1.5656 1.0411 0
M  V30 25 H -3.6656 -0.5157 0.9753 0
M  V30 26 H -2.8436 0.7715 1.8681 0
M  V30 27 H 0.1095 -0.0195 -1.4322 0
M  V30 28 H -1.8759 1.7754 -1.8256 0
M  V30 29 H -1.0781 3.0888 -0.9554 0
M  V30 30 H -4.7257 1.7161 0.5132 0
M  V30 31 H -4.0801 0.9698 -0.95 0
M  V30 32 H -2.7969 3.0792 0.6394 0
M  V30 33 H 1.8682 2.4091 0.9104 0
M  V30 34 H 0.901 1.3925 -3.1744 0
M  V30 35 H 2.7933 -0.709 -1.5222 0
M  V30 36 H 3.2924 4.2562 0.1004 0
M  V30 37 H 2.333 3.2401 -3.9614 0
M  V30 38 H 0.9141 -4.6323 0.8633 0
M  V30 39 H 3.4216 -3.0038 -2.1997 0
M  V30 40 H 3.5288 4.6772 -2.3324 0
M  V30 41 H 0.0424 -3.9233 2.8734 0
M  V30 42 H -1.218 -3.7875 1.5999 0
M  V30 43 H 2.4672 -4.9543 -1.0 0
M  V30 44 H -2.1877 -3.4512 3.8682 0
M  V30 45 H -1.07 -2.0931 4.1434 0
M  V30 46 H -2.3061 -1.9639 2.8983 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 6 9
M  V30 24 1 16 20
M  V30 25 1 19 22
M  V30 26 1 2 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 9 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 16 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
127151

>  <SMILES>
[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1

>  <DRUGBANK_ID>
DB00234

$$$$
DB00547
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.2115 -1.5348 -0.8883 0
M  V30 2 C 1.3028 -0.1544 -0.766 0 CFG=2
M  V30 3 C 2.3807 0.314 -1.8279 0 CFG=2
M  V30 4 C 1.6833 0.0803 0.7305 0 CFG=1
M  V30 5 C -0.1262 0.3925 -1.102 0 CFG=2
M  V30 6 C 1.8523 -0.0579 -3.226 0
M  V30 7 C 3.7309 -0.3526 -1.5635 0
M  V30 8 C 2.6506 1.8367 -1.8172 0
M  V30 9 O 2.0334 1.4342 0.9955 0
M  V30 10 C 0.5776 -0.3671 1.7163 0
M  V30 11 C -1.1263 -0.1825 -0.0888 0 CFG=1
M  V30 12 C -0.5406 0.0198 -2.5376 0
M  V30 13 C 2.5171 -0.8445 -4.0912 0
M  V30 14 C 0.4839 0.4701 -3.5729 0
M  V30 15 C 4.3883 -1.1362 -2.4285 0
M  V30 16 C -0.8102 0.204 1.3712 0 CFG=1
M  V30 17 C -2.6097 0.1473 -0.2387 0
M  V30 18 C 3.832 -1.4305 -3.762 0
M  V30 19 C -1.9985 -0.5075 2.0705 0 CFG=2
M  V30 20 C -0.8543 1.7302 1.6382 0
M  V30 21 C -3.2124 -0.2023 1.1436 0 CFG=2
M  V30 22 O 4.4361 -2.1322 -4.5631 0
M  V30 23 C -2.2327 -0.0917 3.5188 0
M  V30 24 C -4.174 -1.3847 1.07 0
M  V30 25 O -2.9127 0.8871 3.8354 0
M  V30 26 C -1.5902 -0.9601 4.5948 0
M  V30 27 O -1.6184 -0.3256 5.8636 0
M  V30 28 H 2.5671 -0.5242 0.9644 0
M  V30 29 H -0.1277 1.4852 -1.0341 0
M  V30 30 H 4.2058 -0.1502 -0.606 0
M  V30 31 H 3.2594 2.1465 -0.9609 0
M  V30 32 H 3.2078 2.1452 -2.7118 0
M  V30 33 H 1.7306 2.4283 -1.7952 0
M  V30 34 H 2.3016 1.5001 1.9297 0
M  V30 35 H 0.5326 -1.464 1.704 0
M  V30 36 H 0.8534 -0.0736 2.7363 0
M  V30 37 H -1.0593 -1.2802 -0.1749 0
M  V30 38 H -0.6816 -1.0664 -2.6151 0
M  V30 39 H -1.506 0.4797 -2.7799 0
M  V30 40 H 2.125 -1.1093 -5.0665 0
M  V30 41 H 0.1622 0.1242 -4.5629 0
M  V30 42 H 0.5105 1.5646 -3.6258 0
M  V30 43 H 5.3511 -1.5772 -2.201 0
M  V30 44 H -2.754 1.2122 -0.4553 0
M  V30 45 H -3.0726 -0.4188 -1.0538 0
M  V30 46 H -1.8275 -1.5935 2.0757 0
M  V30 47 H -0.5169 1.9537 2.6569 0
M  V30 48 H -0.2208 2.3026 0.9579 0
M  V30 49 H -1.8618 2.1461 1.5366 0
M  V30 50 H -3.7829 0.663 1.5022 0
M  V30 51 H -3.6803 -2.2777 0.6721 0
M  V30 52 H -5.0225 -1.1508 0.4184 0
M  V30 53 H -4.5673 -1.6267 2.0627 0
M  V30 54 H -2.1411 -1.9022 4.6606 0
M  V30 55 H -0.5479 -1.1609 4.3404 0
M  V30 56 H -2.3753 0.2954 5.8405 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 11 16
M  V30 28 1 12 14
M  V30 29 1 15 18
M  V30 30 1 19 21
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 57 1 26 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311067

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

>  <DRUGBANK_ID>
DB00547

$$$$
DB00844
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0297 -2.0297 -2.436 0
M  V30 2 C -0.6649 -1.8196 -2.4427 0
M  V30 3 C -2.3801 -1.8575 -1.0188 0 CFG=2
M  V30 4 C 0.2373 -2.2285 -3.3983 0
M  V30 5 C -0.2259 -1.2364 -1.269 0
M  V30 6 C -1.3941 -0.8289 -0.4302 0 CFG=2
M  V30 7 C -2.4062 -3.2515 -0.3208 0 CFG=1
M  V30 8 O -0.2039 -2.8131 -4.5446 0
M  V30 9 C 1.6025 -2.0748 -3.13 0
M  V30 10 C 1.1128 -1.1353 -0.9343 0
M  V30 11 C -1.0537 -0.9221 1.0583 0 CFG=2
M  V30 12 C -1.7664 0.6335 -0.7917 0
M  V30 13 O -1.4016 -4.1444 -0.8116 0
M  V30 14 C -2.2158 -3.1688 1.1929 0
M  V30 15 C 2.0389 -1.5517 -1.8924 0
M  V30 16 C 1.4736 -0.7015 0.4646 0
M  V30 17 O -2.0814 -0.3179 1.8785 0
M  V30 18 C 0.2648 -0.069 1.2282 0 CFG=1
M  V30 19 C -0.9524 -2.372 1.5595 0
M  V30 20 C -1.1587 1.6825 0.1633 0
M  V30 21 N 0.1604 1.3299 0.6919 0
M  V30 22 C 0.6706 2.3097 1.6665 0
M  V30 23 C 0.9728 3.6693 1.0237 0
M  V30 24 C 2.1073 3.7172 -0.0363 0
M  V30 25 C 1.8495 4.6192 1.8831 0
M  V30 26 C 3.0743 4.1247 1.0907 0
M  V30 27 H -3.3993 -1.4529 -0.9746 0
M  V30 28 H -3.3639 -3.7355 -0.5443 0
M  V30 29 H 0.5615 -2.9971 -5.1118 0
M  V30 30 H 2.3492 -2.3958 -3.8504 0
M  V30 31 H -2.8564 0.7586 -0.7529 0
M  V30 32 H -1.4696 0.8779 -1.8206 0
M  V30 33 H -1.4419 -4.0991 -1.787 0
M  V30 34 H -2.1136 -4.1794 1.6073 0
M  V30 35 H -3.1016 -2.723 1.6578 0
M  V30 36 H 3.1045 -1.4934 -1.6829 0
M  V30 37 H 1.8215 -1.5824 1.0178 0
M  V30 38 H 2.3166 2.0E-4 0.4289 0
M  V30 39 H -2.9551 -0.6048 1.5695 0
M  V30 40 H 0.4988 -0.0347 2.3008 0
M  V30 41 H -0.0758 -2.8865 1.1536 0
M  V30 42 H -0.8472 -2.3784 2.6517 0
M  V30 43 H -1.8618 1.8839 0.9812 0
M  V30 44 H -1.0964 2.6189 -0.4032 0
M  V30 45 H 1.5987 1.9233 2.1072 0
M  V30 46 H -0.0398 2.436 2.4933 0
M  V30 47 H 0.0519 4.1658 0.6936 0
M  V30 48 H 1.963 4.4988 -0.7916 0
M  V30 49 H 2.348 2.78 -0.5449 0
M  V30 50 H 1.6273 5.6812 1.7235 0
M  V30 51 H 1.8722 4.4243 2.9587 0
M  V30 52 H 3.8105 4.8892 0.8302 0
M  V30 53 H 3.5915 3.2787 1.5569 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 5 6
M  V30 27 1 10 15
M  V30 28 1 14 19
M  V30 29 1 16 18
M  V30 30 1 20 21
M  V30 31 1 25 26
M  V30 32 1 3 27
M  V30 33 1 7 28
M  V30 34 1 8 29
M  V30 35 1 9 30
M  V30 36 1 12 31
M  V30 37 1 12 32
M  V30 38 1 13 33
M  V30 39 1 14 34
M  V30 40 1 14 35
M  V30 41 1 15 36
M  V30 42 1 16 37
M  V30 43 1 16 38
M  V30 44 1 17 39
M  V30 45 1 18 40
M  V30 46 1 19 41
M  V30 47 1 19 42
M  V30 48 1 20 43
M  V30 49 1 20 44
M  V30 50 1 22 45
M  V30 51 1 22 46
M  V30 52 1 23 47
M  V30 53 1 24 48
M  V30 54 1 24 49
M  V30 55 1 25 50
M  V30 56 1 25 51
M  V30 57 1 26 52
M  V30 58 1 26 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311304

>  <SMILES>
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5

>  <DRUGBANK_ID>
DB00844

$$$$
DB00561
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4365 -2.1554 -1.8358 0
M  V30 2 C -1.2138 -1.0984 -1.2603 0
M  V30 3 N -2.0274 -0.5659 -0.2604 0
M  V30 4 C -0.0601 -0.0808 -1.5455 0
M  V30 5 C -1.5859 0.7342 0.1595 0
M  V30 6 C -3.3066 -1.1282 0.1294 0
M  V30 7 C -0.4888 0.7452 -2.7978 0
M  V30 8 C 1.3345 -0.694 -1.7938 0
M  V30 9 C -0.0922 0.7168 -0.1726 0 CFG=1
M  V30 10 C -4.4577 -0.5089 -0.6447 0
M  V30 11 C -0.5997 2.1466 -2.811 0
M  V30 12 C -0.7495 0.0631 -4.0054 0
M  V30 13 C 1.6036 -2.0672 -1.6716 0
M  V30 14 C 2.4109 0.1537 -2.1324 0
M  V30 15 C 0.731 0.0497 0.9719 0
M  V30 16 C -0.978 2.8303 -3.972 0
M  V30 17 C -1.1271 0.7468 -5.1629 0
M  V30 18 C 2.8897 -2.5723 -1.8868 0
M  V30 19 C 3.6948 -0.3524 -2.347 0
M  V30 20 C 0.6467 0.805 2.3115 0
M  V30 21 C -1.2444 2.1315 -5.1451 0
M  V30 22 C 3.9337 -1.7166 -2.2244 0
M  V30 23 N 1.6791 0.3776 3.2683 0
M  V30 24 C 1.7064 1.2535 4.4627 0
M  V30 25 C 1.5236 -1.0184 3.7351 0
M  V30 26 C 0.5403 1.0167 5.4386 0
M  V30 27 C 0.3568 -1.2229 4.7162 0
M  V30 28 O 0.4684 -0.3534 5.8502 0
M  V30 29 H -1.8163 0.8881 1.2148 0
M  V30 30 H -2.1256 1.487 -0.4242 0
M  V30 31 H -3.4361 -0.9754 1.2059 0
M  V30 32 H -3.2881 -2.2069 -0.0591 0
M  V30 33 H 0.2963 1.7348 -0.272 0
M  V30 34 H -4.3278 -0.652 -1.7226 0
M  V30 35 H -4.5259 0.5675 -0.4569 0
M  V30 36 H -5.4062 -0.9674 -0.3486 0
M  V30 37 H -0.3918 2.7487 -1.9332 0
M  V30 38 H -0.6549 -1.0219 -4.0552 0
M  V30 39 H 0.8253 -2.7781 -1.4053 0
M  V30 40 H 2.2566 1.2259 -2.2352 0
M  V30 41 H 0.4027 -0.9869 1.1087 0
M  V30 42 H 1.787 0.0193 0.6799 0
M  V30 43 H -1.0597 3.9145 -3.96 0
M  V30 44 H -1.3245 0.1927 -6.0769 0
M  V30 45 H 3.0722 -3.6396 -1.7904 0
M  V30 46 H 4.5061 0.3205 -2.6111 0
M  V30 47 H 0.7931 1.8716 2.0983 0
M  V30 48 H -0.353 0.7007 2.7425 0
M  V30 49 H -1.5359 2.6651 -6.0456 0
M  V30 50 H 4.931 -2.1134 -2.3921 0
M  V30 51 H 2.6469 1.0539 4.9927 0
M  V30 52 H 1.7434 2.3087 4.1673 0
M  V30 53 H 2.4545 -1.2905 4.2505 0
M  V30 54 H 1.4396 -1.7163 2.8965 0
M  V30 55 H -0.4202 1.3109 5.0009 0
M  V30 56 H 0.6876 1.6217 6.3392 0
M  V30 57 H 0.3692 -2.2514 5.0912 0
M  V30 58 H -0.6134 -1.0624 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 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 5 9
M  V30 29 1 17 21
M  V30 30 1 19 22
M  V30 31 1 27 28
M  V30 32 1 5 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 25 54
M  V30 58 1 26 55
M  V30 59 1 26 56
M  V30 60 1 27 57
M  V30 61 1 27 58
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>
3156

>  <SMILES>
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00561

$$$$
DB00838
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 Cl -2.5316 0.0815 -0.8161 0
M  V30 2 C -1.3064 -0.7636 0.3025 0 CFG=2
M  V30 3 C -1.9489 -2.1647 0.7362 0 CFG=2
M  V30 4 C -1.0627 0.2586 1.4715 0 CFG=1
M  V30 5 C 0.0234 -1.003 -0.5174 0 CFG=2
M  V30 6 C -2.1064 -3.0378 -0.5256 0
M  V30 7 C -3.2923 -1.9722 1.4431 0
M  V30 8 C -1.0885 -2.9791 1.7366 0
M  V30 9 O -0.368 -0.3458 2.5591 0
M  V30 10 C -0.2921 1.5376 1.0471 0
M  V30 11 C 0.6534 0.3368 -0.9306 0 CFG=1
M  V30 12 C -0.1974 -1.9287 -1.7269 0
M  V30 13 C -3.2813 -3.5596 -0.9242 0
M  V30 14 C -0.8499 -3.2503 -1.3333 0 CFG=2
M  V30 15 C -4.456 -2.4986 1.0383 0
M  V30 16 C 1.0074 1.2378 0.2734 0 CFG=1
M  V30 17 C 1.9313 0.3368 -1.7667 0
M  V30 18 C -4.5332 -3.3371 -0.1733 0
M  V30 19 F -1.1076 -3.939 -2.4822 0
M  V30 20 C 1.6021 2.4439 -0.5017 0 CFG=2
M  V30 21 C 2.0738 0.6284 1.2219 0
M  V30 22 C 2.4758 1.7787 -1.6084 0 CFG=2
M  V30 23 O -5.5932 -3.8302 -0.5365 0
M  V30 24 C 2.377 3.4387 0.3559 0
M  V30 25 C 2.416 2.5628 -2.9161 0
M  V30 26 O 3.5708 3.3002 0.6313 0
M  V30 27 C 1.6063 4.6513 0.8664 0
M  V30 28 O 2.3137 5.3231 1.8964 0
M  V30 29 H -2.0296 0.5774 1.8802 0
M  V30 30 H 0.7402 -1.5196 0.1291 0
M  V30 31 H -3.2947 -1.3793 2.3558 0
M  V30 32 H -1.1437 -2.5841 2.7567 0
M  V30 33 H -1.4378 -4.0187 1.8018 0
M  V30 34 H -0.0322 -3.0195 1.4573 0
M  V30 35 H -0.2978 0.3095 3.2773 0
M  V30 36 H -0.0554 2.1312 1.9388 0
M  V30 37 H -0.9502 2.1607 0.429 0
M  V30 38 H -0.0848 0.8647 -1.5529 0
M  V30 39 H -0.7991 -1.4348 -2.4998 0
M  V30 40 H 0.7613 -2.1537 -2.2101 0
M  V30 41 H -3.3785 -4.1621 -1.8214 0
M  V30 42 H -0.1436 -3.8604 -0.7605 0
M  V30 43 H -5.3846 -2.3445 1.5748 0
M  V30 44 H 2.656 -0.3872 -1.377 0
M  V30 45 H 1.7348 0.0746 -2.8116 0
M  V30 46 H 0.7918 3.007 -0.9868 0
M  V30 47 H 3.0579 0.5426 0.7505 0
M  V30 48 H 1.8179 -0.3742 1.5689 0
M  V30 49 H 2.2008 1.2547 2.1126 0
M  V30 50 H 3.5289 1.7211 -1.3078 0
M  V30 51 H 1.3926 2.6192 -3.3024 0
M  V30 52 H 2.7826 3.5844 -2.7723 0
M  V30 53 H 3.0381 2.085 -3.68 0
M  V30 54 H 1.4515 5.3444 0.035 0
M  V30 55 H 0.6406 4.3387 1.2683 0
M  V30 56 H 3.2628 5.141 1.7384 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 11 16
M  V30 29 1 12 14
M  V30 30 1 15 18
M  V30 31 1 20 22
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 25 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 4 5 11 14 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311052

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

>  <DRUGBANK_ID>
DB00838

$$$$
DB00444
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4909 -8.3714 0.2454 0
M  V30 2 C -1.1674 -7.6133 1.6336 0
M  V30 3 C -0.9167 -9.9291 0.804 0
M  V30 4 C -1.7058 -8.5509 2.4976 0
M  V30 5 C -1.1322 -6.1222 1.7999 0 CFG=1
M  V30 6 C -1.5606 -9.8853 2.0192 0
M  V30 7 O 0.2418 -5.7276 1.7785 0
M  V30 8 O -1.8836 -5.556 0.728 0
M  V30 9 C 0.3536 -4.3071 1.8467 0 CFG=1
M  V30 10 C -1.8421 -4.1329 0.7543 0
M  V30 11 C 1.8212 -3.9037 1.7563 0 CFG=2
M  V30 12 C -0.397 -3.6511 0.6912 0 CFG=1
M  V30 13 O 2.5476 -4.4196 2.8825 0
M  V30 14 C 1.9562 -2.3782 1.7299 0 CFG=1
M  V30 15 O -0.3222 -2.2326 0.7871 0
M  V30 16 O 3.3302 -2.0527 1.4691 0
M  V30 17 C 1.025 -1.7549 0.6628 0 CFG=1
M  V30 18 O 1.0192 -0.3361 0.8517 0
M  V30 19 C 0.3653 0.3726 -0.1993 0 CFG=2
M  V30 20 C 1.4141 1.2584 -0.8714 0
M  V30 21 C -0.7546 1.2207 0.3902 0 CFG=2
M  V30 22 C 1.4937 2.6699 -0.631 0
M  V30 23 C 2.3526 0.6511 -1.7274 0
M  V30 24 C -0.1789 2.3763 1.1864 0 CFG=1
M  V30 25 C -1.6628 0.5941 1.4169 0
M  V30 26 C 2.5049 3.4331 -1.2491 0
M  V30 27 C 0.4724 3.4015 0.2584 0 CFG=2
M  V30 28 C 3.3211 1.4394 -2.3107 0
M  V30 29 C -1.3539 2.7745 2.0292 0
M  V30 30 O -2.2311 1.7207 2.1026 0
M  V30 31 C 3.3966 2.7895 -2.0772 0
M  V30 32 C -0.5062 4.2674 -0.5438 0
M  V30 33 O 4.2896 1.0041 -3.1605 0
M  V30 34 O -1.4956 3.8262 2.6295 0
M  V30 35 O 4.4217 3.3768 -2.7498 0
M  V30 36 C -0.9171 3.9414 -1.8511 0
M  V30 37 C -1.0154 5.4419 0.0461 0
M  V30 38 C 4.9997 2.2344 -3.414 0
M  V30 39 C -1.8015 4.7648 -2.55 0
M  V30 40 C -1.9282 6.2599 -0.6258 0
M  V30 41 O -2.2575 4.5531 -3.8277 0
M  V30 42 C -2.3017 5.9147 -1.9262 0
M  V30 43 O -2.4726 7.4055 -0.1089 0
M  V30 44 C -1.6484 3.4937 -4.5566 0
M  V30 45 O -3.1838 6.7112 -2.617 0
M  V30 46 C -2.4492 7.5362 1.307 0
M  V30 47 H -0.6751 -10.8017 0.2131 0
M  V30 48 H -2.1858 -8.2924 3.4339 0
M  V30 49 H -1.5842 -5.8412 2.7605 0
M  V30 50 H -1.912 -10.7682 2.539 0
M  V30 51 H -0.0397 -3.975 2.818 0
M  V30 52 H -2.404 -3.7533 -0.1057 0
M  V30 53 H -2.3549 -3.7591 1.6495 0
M  V30 54 H 2.2935 -4.345 0.8698 0
M  V30 55 H 0.0243 -3.9828 -0.2679 0
M  V30 56 H 2.3698 -5.3813 2.8948 0
M  V30 57 H 1.7191 -1.9615 2.717 0
M  V30 58 H 3.8424 -2.5284 2.1526 0
M  V30 59 H 1.4096 -1.9823 -0.3395 0
M  V30 60 H -0.0654 -0.307 -0.9466 0
M  V30 61 H -1.3855 1.6022 -0.4233 0
M  V30 62 H 2.3376 -0.4146 -1.9259 0
M  V30 63 H 0.5775 2.008 1.8964 0
M  V30 64 H -1.1516 -0.028 2.158 0
M  V30 65 H -2.4637 0.0112 0.9529 0
M  V30 66 H 2.5835 4.5046 -1.0913 0
M  V30 67 H 1.055 4.0839 0.8953 0
M  V30 68 H -0.5295 3.0427 -2.3179 0
M  V30 69 H -0.6835 5.706 1.0472 0
M  V30 70 H 5.0011 2.4212 -4.4939 0
M  V30 71 H 6.0359 2.1181 -3.0758 0
M  V30 72 H -0.5652 3.6349 -4.6332 0
M  V30 73 H -2.0586 3.508 -5.5709 0
M  V30 74 H -1.8918 2.5228 -4.1131 0
M  V30 75 H -3.2906 6.2802 -3.4848 0
M  V30 76 H -2.8513 6.6453 1.8015 0
M  V30 77 H -3.0895 8.3823 1.5745 0
M  V30 78 H -1.4379 7.7617 1.6598 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 39 41
M  V30 41 2 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 4 6
M  V30 47 1 10 12
M  V30 48 1 15 17
M  V30 49 1 24 27
M  V30 50 1 28 31
M  V30 51 1 29 30
M  V30 52 1 35 38
M  V30 53 1 40 42
M  V30 54 1 3 47
M  V30 55 1 4 48
M  V30 56 1 5 49
M  V30 57 1 6 50
M  V30 58 1 9 51
M  V30 59 1 10 52
M  V30 60 1 10 53
M  V30 61 1 11 54
M  V30 62 1 12 55
M  V30 63 1 13 56
M  V30 64 1 14 57
M  V30 65 1 16 58
M  V30 66 1 17 59
M  V30 67 1 19 60
M  V30 68 1 21 61
M  V30 69 1 23 62
M  V30 70 1 24 63
M  V30 71 1 25 64
M  V30 72 1 25 65
M  V30 73 1 26 66
M  V30 74 1 27 67
M  V30 75 1 36 68
M  V30 76 1 37 69
M  V30 77 1 38 70
M  V30 78 1 38 71
M  V30 79 1 44 72
M  V30 80 1 44 73
M  V30 81 1 44 74
M  V30 82 1 45 75
M  V30 83 1 46 76
M  V30 84 1 46 77
M  V30 85 1 46 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 9 11 12 14 17 19 21 24 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
452548

>  <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@]1([H])O[C@]2([H])CO[C@H](O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1

>  <DRUGBANK_ID>
DB00444

$$$$
DB00661
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3145 4.884 1.7309 0
M  V30 2 C -1.4478 4.2265 1.3195 0
M  V30 3 C 0.58 4.193 2.5897 0
M  V30 4 C -2.2402 4.8977 0.3722 0
M  V30 5 C -1.846 2.966 1.7885 0
M  V30 6 O -1.7884 6.1284 -0.0336 0
M  V30 7 C -3.4096 4.2921 -0.09 0
M  V30 8 C -3.0255 2.3396 1.3286 0
M  V30 9 C -2.5536 6.8227 -1.008 0
M  V30 10 C -3.7966 3.0316 0.3805 0
M  V30 11 C -3.4341 0.9456 1.8746 0 CFG=2
M  V30 12 C -4.6594 0.3961 1.2207 0
M  V30 13 C -3.7088 1.0632 3.4339 0
M  V30 14 C -2.2781 -0.083 1.6095 0
M  V30 15 N -5.6082 -0.045 0.7158 0
M  V30 16 C -4.8491 2.0405 3.7774 0
M  V30 17 C -3.9944 -0.2796 4.1285 0
M  V30 18 C -1.8195 -0.1912 0.1407 0
M  V30 19 C -0.7539 -1.288 -0.0189 0
M  V30 20 N -0.1555 -1.3242 -1.3675 0
M  V30 21 C 1.0343 -2.2051 -1.3552 0
M  V30 22 C -1.1294 -1.7661 -2.3717 0
M  V30 23 C 1.8992 -2.0936 -2.6235 0
M  V30 24 C 3.1843 -2.8788 -2.4887 0
M  V30 25 C 4.346 -2.2607 -2.002 0
M  V30 26 C 3.2227 -4.2368 -2.8175 0
M  V30 27 C 5.5357 -2.9849 -1.8531 0
M  V30 28 C 4.4038 -4.9685 -2.6705 0
M  V30 29 O 6.7126 -2.4546 -1.3833 0
M  V30 30 C 5.5642 -4.353 -2.1898 0
M  V30 31 C 6.7463 -1.0604 -1.1158 0
M  V30 32 O 6.7658 -4.9938 -2.0118 0
M  V30 33 C 6.8404 -6.3651 -2.3722 0
M  V30 34 H 0.1183 3.9978 3.5631 0
M  V30 35 H 1.4478 4.8381 2.758 0
M  V30 36 H 0.9389 3.2672 2.1281 0
M  V30 37 H -1.2381 2.453 2.5263 0
M  V30 38 H -4.0507 4.7741 -0.8211 0
M  V30 39 H -2.6066 6.2585 -1.945 0
M  V30 40 H -2.0468 7.7693 -1.219 0
M  V30 41 H -3.5538 7.059 -0.63 0
M  V30 42 H -4.7207 2.617 -0.0192 0
M  V30 43 H -2.8049 1.4606 3.9152 0
M  V30 44 H -2.6007 -1.0851 1.922 0
M  V30 45 H -1.4075 0.1637 2.2307 0
M  V30 46 H -4.653 3.0456 3.3927 0
M  V30 47 H -4.9592 2.1322 4.864 0
M  V30 48 H -5.81 1.701 3.3778 0
M  V30 49 H -4.8689 -0.7826 3.7045 0
M  V30 50 H -3.1379 -0.9565 4.0623 0
M  V30 51 H -4.1892 -0.1252 5.1961 0
M  V30 52 H -2.6846 -0.4125 -0.4918 0
M  V30 53 H -1.4002 0.7635 -0.196 0
M  V30 54 H 0.0359 -1.0759 0.7136 0
M  V30 55 H -1.1779 -2.2657 0.245 0
M  V30 56 H 0.7387 -3.2499 -1.1881 0
M  V30 57 H 1.6698 -1.9243 -0.504 0
M  V30 58 H -0.6977 -1.7561 -3.377 0
M  V30 59 H -1.5021 -2.7759 -2.1662 0
M  V30 60 H -1.985 -1.0861 -2.4249 0
M  V30 61 H 1.3604 -2.4607 -3.5047 0
M  V30 62 H 2.1363 -1.0413 -2.8272 0
M  V30 63 H 4.2949 -1.2081 -1.7414 0
M  V30 64 H 2.332 -4.7374 -3.1913 0
M  V30 65 H 4.3839 -6.019 -2.9393 0
M  V30 66 H 6.5256 -0.4777 -2.0163 0
M  V30 67 H 7.7615 -0.8056 -0.7967 0
M  V30 68 H 6.0667 -0.7996 -0.2977 0
M  V30 69 H 6.1685 -6.9723 -1.7566 0
M  V30 70 H 7.8627 -6.7058 -2.1817 0
M  V30 71 H 6.6371 -6.5058 -3.4388 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 3 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 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 32 33
M  V30 33 1 8 10
M  V30 34 1 28 30
M  V30 35 1 3 34
M  V30 36 1 3 35
M  V30 37 1 3 36
M  V30 38 1 5 37
M  V30 39 1 7 38
M  V30 40 1 9 39
M  V30 41 1 9 40
M  V30 42 1 9 41
M  V30 43 1 10 42
M  V30 44 1 13 43
M  V30 45 1 14 44
M  V30 46 1 14 45
M  V30 47 1 16 46
M  V30 48 1 16 47
M  V30 49 1 16 48
M  V30 50 1 17 49
M  V30 51 1 17 50
M  V30 52 1 17 51
M  V30 53 1 18 52
M  V30 54 1 18 53
M  V30 55 1 19 54
M  V30 56 1 19 55
M  V30 57 1 21 56
M  V30 58 1 21 57
M  V30 59 1 22 58
M  V30 60 1 22 59
M  V30 61 1 22 60
M  V30 62 1 23 61
M  V30 63 1 23 62
M  V30 64 1 25 63
M  V30 65 1 26 64
M  V30 66 1 28 65
M  V30 67 1 31 66
M  V30 68 1 31 67
M  V30 69 1 31 68
M  V30 70 1 33 69
M  V30 71 1 33 70
M  V30 72 1 33 71
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>
2520

>  <SMILES>
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

>  <DRUGBANK_ID>
DB00661

$$$$
DB00811
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 2.7876 2.9471 1.1939 0
M  V30 2 C 1.7783 2.8959 1.8917 0
M  V30 3 N 1.5979 3.7751 2.9296 0
M  V30 4 C 0.6707 1.9349 1.7225 0
M  V30 5 N 0.6354 0.9797 0.7749 0
M  V30 6 N -0.4522 1.945 2.5427 0
M  V30 7 N -0.5448 0.3759 1.0267 0
M  V30 8 C -1.184 0.9617 2.0733 0
M  V30 9 C -1.0161 -0.741 0.2246 0 CFG=2
M  V30 10 O 0.01 -1.7621 0.1927 0
M  V30 11 C -1.3298 -0.3349 -1.216 0 CFG=2
M  V30 12 C 0.282 -2.0841 -1.1917 0 CFG=1
M  V30 13 O -2.7149 -0.0423 -1.4167 0
M  V30 14 C -0.913 -1.5753 -1.988 0 CFG=1
M  V30 15 C 1.6012 -1.4285 -1.6126 0
M  V30 16 O -2.0112 -2.5058 -1.922 0
M  V30 17 O 2.6665 -1.9657 -0.8337 0
M  V30 18 H 0.7584 3.7203 3.4939 0
M  V30 19 H 2.3075 4.4665 3.1156 0
M  V30 20 H -2.1502 0.6442 2.4412 0
M  V30 21 H -1.8925 -1.1629 0.7305 0
M  V30 22 H -0.7449 0.5337 -1.5374 0
M  V30 23 H 0.3771 -3.1743 -1.2437 0
M  V30 24 H -3.1333 -0.9022 -1.6393 0
M  V30 25 H -0.7087 -1.3814 -3.0447 0
M  V30 26 H 1.8161 -1.6375 -2.6648 0
M  V30 27 H 1.5965 -0.3446 -1.4686 0
M  V30 28 H -1.7139 -3.339 -2.3342 0
M  V30 29 H 2.4765 -1.7055 0.0895 0
M  V30 END ATOM
M  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 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 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 12 14
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
37542

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

>  <DRUGBANK_ID>
DB00811

$$$$
DB00860
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 1.6941 0.3225 -6.3034 0
M  V30 2 C 1.658 0.5015 -5.0929 0
M  V30 3 C 0.6689 1.4108 -4.4791 0
M  V30 4 C 2.5935 -0.1893 -4.1863 0
M  V30 5 C 0.6223 1.6173 -3.1508 0
M  V30 6 C 2.5496 0.0163 -2.8634 0
M  V30 7 C 1.5783 0.9505 -2.1514 0 CFG=2
M  V30 8 C -0.4407 2.5029 -2.5537 0
M  V30 9 C 0.6893 0.1382 -1.1325 0 CFG=1
M  V30 10 C 2.4401 2.0565 -1.5036 0
M  V30 11 C -1.2876 1.7132 -1.5629 0
M  V30 12 C 1.4569 -0.7061 -0.0712 0 CFG=1
M  V30 13 C -0.439 1.0126 -0.4844 0 CFG=1
M  V30 14 O 2.4188 0.0314 0.6656 0
M  V30 15 C 0.532 -1.4629 0.9092 0
M  V30 16 C -1.3255 0.1066 0.3874 0 CFG=1
M  V30 17 C -0.5717 -0.5898 1.544 0 CFG=1
M  V30 18 C -2.5412 0.719 1.0737 0
M  V30 19 C -1.7663 -1.3478 2.2238 0 CFG=1
M  V30 20 C 0.045 0.411 2.5596 0
M  V30 21 C -2.921 -0.3025 2.1639 0
M  V30 22 O -2.2179 -2.4516 1.4324 0
M  V30 23 C -1.495 -1.7968 3.6812 0
M  V30 24 O -1.7152 -1.079 4.6623 0
M  V30 25 C -0.9091 -3.1881 3.8862 0
M  V30 26 O -0.4107 -3.3625 5.2039 0
M  V30 27 H -0.02 1.8795 -5.1726 0
M  V30 28 H 3.3146 -0.8511 -4.6501 0
M  V30 29 H 3.2867 -0.4975 -2.2484 0
M  V30 30 H 0.0234 3.3614 -2.0552 0
M  V30 31 H -1.0963 2.918 -3.3289 0
M  V30 32 H 0.1559 -0.6139 -1.7396 0
M  V30 33 H 1.8742 2.6702 -0.796 0
M  V30 34 H 3.3045 1.6509 -0.9671 0
M  V30 35 H 2.8466 2.7366 -2.2638 0
M  V30 36 H -1.88 0.9677 -2.1101 0
M  V30 37 H -2.0028 2.3969 -1.0904 0
M  V30 38 H 2.0307 -1.4781 -0.5964 0
M  V30 39 H 0.0119 1.795 0.134 0
M  V30 40 H 2.0855 0.9253 0.838 0
M  V30 41 H 1.1347 -1.9253 1.6998 0
M  V30 42 H 0.0787 -2.2795 0.3364 0
M  V30 43 H -1.7194 -0.6709 -0.2875 0
M  V30 44 H -2.3003 1.6881 1.5253 0
M  V30 45 H -3.3708 0.8765 0.3769 0
M  V30 46 H -0.7147 0.9244 3.1581 0
M  V30 47 H 0.6261 1.2043 2.0918 0
M  V30 48 H 0.7072 -0.1094 3.2609 0
M  V30 49 H -3.8743 -0.7806 1.908 0
M  V30 50 H -3.0732 0.2301 3.1085 0
M  V30 51 H -1.493 -3.0786 1.2803 0
M  V30 52 H -1.6908 -3.9316 3.7093 0
M  V30 53 H -0.0815 -3.3493 3.193 0
M  V30 54 H -0.9283 -2.7577 5.7741 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 11 13
M  V30 28 1 16 17
M  V30 29 1 19 21
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 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 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5755

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

>  <DRUGBANK_ID>
DB00860

$$$$
DB00445
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3088 -2.3395 0.2418 0
M  V30 2 C -3.5311 -1.2287 0.715 0
M  V30 3 C -2.3575 -0.3657 0.9866 0
M  V30 4 C -4.9072 -0.7444 1.0118 0
M  V30 5 C -1.052 -0.823 0.7178 0
M  V30 6 C -2.5343 0.9083 1.5119 0
M  V30 7 C -6.0528 -1.5367 0.7753 0
M  V30 8 C -5.0613 0.5393 1.5436 0
M  V30 9 O -0.8218 -2.077 0.2038 0
M  V30 10 C 0.0787 -0.0207 0.9656 0
M  V30 11 C -3.8923 1.3968 1.8055 0
M  V30 12 C -1.4143 1.7191 1.762 0
M  V30 13 O -5.864 -2.7871 0.2532 0
M  V30 14 C -7.3208 -1.0184 1.0777 0
M  V30 15 C -6.3346 1.0427 1.841 0
M  V30 16 C -0.1088 1.2753 1.4843 0
M  V30 17 C 1.4646 -0.5367 0.6314 0 CFG=1
M  V30 18 O -4.0394 2.5243 2.2703 0
M  V30 19 O -1.5355 2.9797 2.2944 0
M  V30 20 C -6.9972 -3.6161 0.0339 0
M  V30 21 C -7.4612 0.2637 1.6077 0
M  V30 22 C 1.0597 2.1908 1.8025 0
M  V30 23 O 1.6695 -0.2827 -0.7692 0
M  V30 24 C 2.5519 0.191 1.4234 0
M  V30 25 C 2.4253 1.7145 1.2898 0 CFG=1
M  V30 26 C 2.003 -1.4684 -1.4922 0 CFG=2
M  V30 27 O 2.6018 2.1224 -0.0714 0
M  V30 28 C 3.5252 2.3999 2.1185 0
M  V30 29 O 3.3529 -1.8632 -1.258 0
M  V30 30 C 1.7347 -1.2462 -2.9832 0
M  V30 31 O 4.1039 1.8378 3.0553 0
M  V30 32 C 3.873 3.8422 1.7598 0
M  V30 33 C 4.3299 -0.938 -1.7563 0 CFG=2
M  V30 34 C 2.7381 -0.2598 -3.5712 0 CFG=1
M  V30 35 O 4.6512 4.4555 2.7817 0
M  V30 36 C 4.1727 -0.7292 -3.268 0 CFG=1
M  V30 37 C 5.7054 -1.4971 -1.4084 0
M  V30 38 N 2.5648 -0.0869 -5.0276 0
M  V30 39 O 5.0945 0.243 -3.7625 0
M  V30 40 H -1.6906 -2.5304 0.0865 0
M  V30 41 H -8.2282 -1.5916 0.9104 0
M  V30 42 H -6.4537 2.0431 2.2554 0
M  V30 43 H 1.5392 -1.6046 0.8746 0
M  V30 44 H -2.4901 3.1754 2.4361 0
M  V30 45 H -7.5209 -3.8257 0.9723 0
M  V30 46 H -6.6409 -4.5695 -0.3678 0
M  V30 47 H -7.671 -3.1741 -0.7072 0
M  V30 48 H -8.4506 0.6539 1.838 0
M  V30 49 H 0.8486 3.1799 1.3752 0
M  V30 50 H 1.0937 2.2974 2.8953 0
M  V30 51 H 3.5364 -0.1256 1.0591 0
M  V30 52 H 2.4867 -0.1014 2.4801 0
M  V30 53 H 1.3592 -2.2938 -1.1698 0
M  V30 54 H 2.2041 1.4298 -0.6398 0
M  V30 55 H 0.7138 -0.8735 -3.1299 0
M  V30 56 H 1.8229 -2.2074 -3.5058 0
M  V30 57 H 4.4508 3.8519 0.832 0
M  V30 58 H 2.9597 4.4289 1.6377 0
M  V30 59 H 4.2257 0.0203 -1.2339 0
M  V30 60 H 2.5892 0.7319 -3.1252 0
M  V30 61 H 5.1556 3.7325 3.2057 0
M  V30 62 H 4.3673 -1.6735 -3.7932 0
M  V30 63 H 6.507 -0.8213 -1.7206 0
M  V30 64 H 5.8625 -2.4723 -1.8823 0
M  V30 65 H 5.788 -1.6566 -0.3276 0
M  V30 66 H 2.6162 -0.9959 -5.4904 0
M  V30 67 H 1.6222 0.2606 -5.2118 0
M  V30 68 H 4.7042 0.5451 -4.6088 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 8 11
M  V30 40 1 12 16
M  V30 41 1 15 21
M  V30 42 1 24 25
M  V30 43 1 34 36
M  V30 44 1 9 40
M  V30 45 1 14 41
M  V30 46 1 15 42
M  V30 47 1 17 43
M  V30 48 1 19 44
M  V30 49 1 20 45
M  V30 50 1 20 46
M  V30 51 1 20 47
M  V30 52 1 21 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 24 51
M  V30 56 1 24 52
M  V30 57 1 26 53
M  V30 58 1 27 54
M  V30 59 1 30 55
M  V30 60 1 30 56
M  V30 61 1 32 57
M  V30 62 1 32 58
M  V30 63 1 33 59
M  V30 64 1 34 60
M  V30 65 1 35 61
M  V30 66 1 36 62
M  V30 67 1 37 63
M  V30 68 1 37 64
M  V30 69 1 37 65
M  V30 70 1 38 66
M  V30 71 1 38 67
M  V30 72 1 39 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 17 25 26 33 34 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
41867

>  <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O

>  <DRUGBANK_ID>
DB00445

$$$$
DB00118
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2952 -2.8349 -0.3236 0 CHG=1 CFG=2
M  V30 2 C -0.6636 -1.6969 0.965 0
M  V30 3 C -2.9875 -2.1124 -0.3636 0
M  V30 4 C -1.7067 -4.2011 0.7894 0
M  V30 5 C 0.7854 -1.9661 1.369 0 CFG=1
M  V30 6 C -3.0224 -0.7633 -1.0939 0
M  V30 7 O 1.658 -1.6708 0.2475 0
M  V30 8 C 1.2158 -1.0149 2.488 0 CFG=1
M  V30 9 C -3.7361 0.3341 -0.2909 0 CFG=2
M  V30 10 C 2.2487 -0.3736 0.4672 0 CFG=2
M  V30 11 O 2.3707 -1.5359 3.1717 0
M  V30 12 C 1.6191 0.2343 1.7253 0 CFG=2
M  V30 13 N -3.8698 1.5578 -1.1479 0
M  V30 14 C -2.886 0.706 0.9824 0
M  V30 15 N 2.0934 0.4535 -0.715 0
M  V30 16 O 2.5446 1.0141 2.4981 0
M  V30 17 O -3.2329 0.1351 2.0544 0
M  V30 18 O -1.9379 1.5248 0.7824 0 CHG=-1
M  V30 19 C 2.6149 1.7128 -0.8555 0
M  V30 20 C 1.4778 0.1286 -1.8942 0
M  V30 21 N 3.2886 2.4334 0.0612 0
M  V30 22 C 2.2962 2.0864 -2.1505 0
M  V30 23 N 1.6038 1.083 -2.7964 0
M  V30 24 C 3.638 3.6349 -0.4487 0
M  V30 25 C 2.7217 3.3605 -2.5621 0
M  V30 26 N 3.4067 4.1301 -1.6843 0
M  V30 27 N 2.4712 3.8637 -3.8197 0
M  V30 28 H -0.7165 -0.7074 0.5132 0
M  V30 29 H -1.3216 -1.7405 1.837 0
M  V30 30 H -3.3792 -2.0541 0.655 0
M  V30 31 H -3.6078 -2.8333 -0.9079 0
M  V30 32 H -2.3204 -4.9226 0.244 0
M  V30 33 H -2.2533 -3.8545 1.6696 0
M  V30 34 H -0.783 -4.6918 1.1048 0
M  V30 35 H 0.9413 -3.014 1.6436 0
M  V30 36 H -2.0164 -0.4267 -1.3741 0
M  V30 37 H -3.5603 -0.9099 -2.0405 0
M  V30 38 H 0.4472 -0.8333 3.2448 0
M  V30 39 H -4.7398 0.0106 0.0058 0
M  V30 40 H 3.3284 -0.5233 0.5926 0
M  V30 41 H 2.8041 -0.7393 3.5443 0
M  V30 42 H 0.7443 0.852 1.4944 0
M  V30 43 H -2.9001 1.9046 -1.2168 0
M  V30 44 H -4.2911 2.2685 -0.5451 0
M  V30 45 H 2.7852 1.7708 1.9203 0
M  V30 46 H 0.9617 -0.8133 -2.0416 0
M  V30 47 H 4.1806 4.2931 0.2241 0
M  V30 48 H 1.8887 3.3184 -4.4403 0
M  V30 49 H 2.7321 4.8155 -4.0126 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 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 1 9 14
M  V30 14 1 10 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 15 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 10 12
M  V30 28 1 22 23
M  V30 29 1 25 26
M  V30 30 1 2 28
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 13 44
M  V30 47 1 16 45
M  V30 48 1 20 46
M  V30 49 1 24 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 5 8 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
34755

>  <SMILES>
C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

>  <DRUGBANK_ID>
DB00118

$$$$
DB00691
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 -0.1585 4.7642 -1.2687 0
M  V30 2 C 0.2973 4.005 -2.1112 0
M  V30 3 O 0.6275 4.4767 -3.3332 0
M  V30 4 C 0.5508 2.4998 -1.9644 0 CFG=1
M  V30 5 N 0.435 2.0966 -0.5506 0
M  V30 6 C -0.3682 1.681 -2.8708 0
M  V30 7 C 1.5848 2.179 0.2338 0
M  V30 8 C -0.9095 1.9702 0.0078 0
M  V30 9 C -1.7842 1.6528 -2.3594 0
M  V30 10 O 2.6729 2.4698 -0.273 0
M  V30 11 C 1.4714 1.8661 1.7507 0 CFG=1
M  V30 12 C -2.0296 1.7988 -0.9894 0
M  V30 13 C -2.8516 1.4381 -3.2444 0
M  V30 14 N 2.2627 0.6664 2.1039 0
M  V30 15 C 2.0309 3.0601 2.527 0
M  V30 16 C -3.3548 1.7583 -0.5231 0
M  V30 17 C -4.1698 1.3926 -2.7777 0
M  V30 18 C 1.7897 -0.5933 1.4739 0 CFG=2
M  V30 19 C -4.4244 1.5584 -1.4033 0
M  V30 20 O -5.2694 1.1897 -3.5744 0
M  V30 21 C 0.4614 -1.0455 2.1056 0
M  V30 22 C 2.8773 -1.6545 1.7132 0
M  V30 23 O -5.7418 1.4967 -1.0213 0
M  V30 24 C -5.0574 1.0521 -4.9717 0
M  V30 25 O 0.0888 -0.7455 3.2339 0
M  V30 26 O -0.2394 -1.8188 1.2291 0
M  V30 27 C 2.6502 -2.9376 0.9058 0
M  V30 28 C -6.0466 1.7307 0.3458 0
M  V30 29 C -1.4676 -2.3767 1.7209 0
M  V30 30 C 3.7992 -3.9031 1.0634 0
M  V30 31 C -2.6184 -1.4255 1.4576 0
M  V30 32 C 4.9087 -3.8308 0.2106 0
M  V30 33 C 3.7854 -4.8651 2.0823 0
M  V30 34 C 5.979 -4.7129 0.3669 0
M  V30 35 C 4.8567 -5.7465 2.2366 0
M  V30 36 C 5.9522 -5.6711 1.3786 0
M  V30 37 H 0.4443 5.4383 -3.2683 0
M  V30 38 H 1.5841 2.3378 -2.2955 0
M  V30 39 H -0.347 2.0806 -3.8917 0
M  V30 40 H -0.0101 0.6445 -2.9127 0
M  V30 41 H -1.0946 2.8631 0.6172 0
M  V30 42 H -0.9185 1.0944 0.6627 0
M  V30 43 H 0.4396 1.7336 2.0756 0
M  V30 44 H -2.6271 1.3084 -4.2985 0
M  V30 45 H 2.239 0.5448 3.1196 0
M  V30 46 H 1.4873 3.9754 2.2669 0
M  V30 47 H 3.0897 3.2331 2.3021 0
M  V30 48 H 1.9348 2.9074 3.6077 0
M  V30 49 H -3.5261 1.8763 0.5425 0
M  V30 50 H 1.6507 -0.4418 0.3982 0
M  V30 51 H 2.9361 -1.903 2.782 0
M  V30 52 H 3.8548 -1.2348 1.4368 0
M  V30 53 H -4.6047 1.9552 -5.3943 0
M  V30 54 H -6.0341 0.9173 -5.4466 0
M  V30 55 H -4.4552 0.165 -5.1939 0
M  V30 56 H 1.728 -3.4387 1.2213 0
M  V30 57 H 2.5207 -2.6997 -0.1574 0
M  V30 58 H -5.6115 0.9549 0.9844 0
M  V30 59 H -7.134 1.6822 0.4593 0
M  V30 60 H -5.7242 2.7294 0.6589 0
M  V30 61 H -1.3934 -2.6309 2.7845 0
M  V30 62 H -1.6323 -3.3133 1.1781 0
M  V30 63 H -3.5666 -1.8631 1.7827 0
M  V30 64 H -2.4725 -0.4773 1.9846 0
M  V30 65 H -2.6855 -1.1937 0.39 0
M  V30 66 H 4.9476 -3.0831 -0.5785 0
M  V30 67 H 2.9406 -4.933 2.7639 0
M  V30 68 H 6.8355 -4.6494 -0.2989 0
M  V30 69 H 4.8378 -6.4904 3.0287 0
M  V30 70 H 6.7869 -6.3562 1.5005 0
M  V30 END ATOM
M  V30 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 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 2 9 12
M  V30 37 1 17 19
M  V30 38 1 35 36
M  V30 39 1 3 37
M  V30 40 1 4 38
M  V30 41 1 6 39
M  V30 42 1 6 40
M  V30 43 1 8 41
M  V30 44 1 8 42
M  V30 45 1 11 43
M  V30 46 1 13 44
M  V30 47 1 14 45
M  V30 48 1 15 46
M  V30 49 1 15 47
M  V30 50 1 15 48
M  V30 51 1 16 49
M  V30 52 1 18 50
M  V30 53 1 22 51
M  V30 54 1 22 52
M  V30 55 1 24 53
M  V30 56 1 24 54
M  V30 57 1 24 55
M  V30 58 1 27 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 28 59
M  V30 62 1 28 60
M  V30 63 1 29 61
M  V30 64 1 29 62
M  V30 65 1 31 63
M  V30 66 1 31 64
M  V30 67 1 31 65
M  V30 68 1 32 66
M  V30 69 1 33 67
M  V30 70 1 34 68
M  V30 71 1 35 69
M  V30 72 1 36 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
91270

>  <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O

>  <DRUGBANK_ID>
DB00691

$$$$
DB00801
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.7027 1.8089 2.5496 0
M  V30 2 C -2.1325 1.1864 2.2289 0
M  V30 3 C -1.9239 0.3708 1.1212 0
M  V30 4 C -1.0805 1.4896 3.0867 0
M  V30 5 C -0.6405 -0.1349 0.8542 0
M  V30 6 C 0.1939 0.9748 2.8336 0
M  V30 7 C -0.4795 -1.035 -0.3238 0
M  V30 8 C 0.4334 0.1647 1.7123 0
M  V30 9 N 0.134 -2.1717 -0.2786 0
M  V30 10 C -1.0731 -0.6173 -1.6316 0
M  V30 11 N 1.7466 -0.3382 1.5027 0
M  V30 12 C 0.7956 -2.5698 0.9673 0
M  V30 13 C -1.0688 0.7249 -2.0325 0
M  V30 14 C -1.6118 -1.5937 -2.4776 0
M  V30 15 C 2.0088 -1.6681 1.1682 0
M  V30 16 C 2.8712 0.6131 1.4496 0
M  V30 17 C -1.6287 1.087 -3.2596 0
M  V30 18 C -2.1707 -1.2267 -3.7027 0
M  V30 19 O 3.1588 -2.0911 1.0372 0
M  V30 20 C 3.0741 1.2445 0.0732 0
M  V30 21 C -2.1828 0.1129 -4.0904 0
M  V30 22 F 3.3279 0.3372 -0.8892 0
M  V30 23 F 1.979 1.9507 -0.3023 0
M  V30 24 F 4.1125 2.1139 0.1035 0
M  V30 25 H -2.7636 0.1182 0.4772 0
M  V30 26 H -1.2464 2.114 3.9619 0
M  V30 27 H 0.987 1.196 3.5446 0
M  V30 28 H 0.1263 -2.5495 1.8342 0
M  V30 29 H 1.1489 -3.6013 0.8629 0
M  V30 30 H -0.6149 1.4959 -1.4153 0
M  V30 31 H -1.5954 -2.6416 -2.1859 0
M  V30 32 H 2.7304 1.4053 2.1914 0
M  V30 33 H 3.7937 0.0933 1.7323 0
M  V30 34 H -1.6223 2.1279 -3.5739 0
M  V30 35 H -2.5888 -1.9874 -4.3571 0
M  V30 36 H -2.6128 0.3964 -5.0481 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 6 8
M  V30 25 1 12 15
M  V30 26 1 18 21
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 12 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
31640

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

>  <DRUGBANK_ID>
DB00801

$$$$
DB00257
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.8126 3.335 0.0812 0
M  V30 2 C 0.6898 2.5579 0.4517 0
M  V30 3 C 0.8744 1.153 0.482 0
M  V30 4 C 1.7573 3.4376 0.6986 0
M  V30 5 C 2.2076 0.7074 0.6758 0
M  V30 6 C -0.2796 0.1108 0.1786 0
M  V30 7 C 3.0382 2.9561 0.9431 0
M  V30 8 C 3.2655 1.5897 0.9183 0
M  V30 9 N -1.4797 0.3374 1.0526 0
M  V30 10 C -0.5915 0.2829 -1.3589 0
M  V30 11 C 0.1126 -1.3855 0.5415 0
M  V30 12 C -2.6856 -0.3253 0.932 0
M  V30 13 C -1.5443 0.9938 2.2647 0
M  V30 14 C -1.802 0.7912 -1.8685 0
M  V30 15 C 0.4218 -0.0138 -2.3041 0
M  V30 16 C 0.5795 -1.7018 1.8408 0
M  V30 17 C -0.0938 -2.466 -0.3403 0
M  V30 18 N -3.5297 -0.005 1.8854 0
M  V30 19 C -2.8274 0.8128 2.7226 0
M  V30 20 C -2.0065 0.9463 -3.2442 0
M  V30 21 C 0.216 0.1414 -3.6772 0
M  V30 22 C 0.8884 -3.0133 2.2097 0
M  V30 23 C 0.2175 -3.7783 0.0309 0
M  V30 24 C -1.0021 0.6159 -4.1471 0
M  V30 25 C 0.7155 -4.0501 1.3007 0
M  V30 26 H 1.5935 4.5136 0.6849 0
M  V30 27 H 2.4654 -0.3487 0.6217 0
M  V30 28 H 3.8569 3.6469 1.1267 0
M  V30 29 H 4.2698 1.2021 1.0747 0
M  V30 30 H -2.8911 -1.0227 0.1295 0
M  V30 31 H -0.7111 1.5321 2.6926 0
M  V30 32 H -2.6107 1.1129 -1.2157 0
M  V30 33 H 1.3933 -0.3796 -1.9746 0
M  V30 34 H 0.7013 -0.9209 2.5906 0
M  V30 35 H -0.5223 -2.3219 -1.3296 0
M  V30 36 H -3.2715 1.2093 3.6264 0
M  V30 37 H -2.9528 1.3421 -3.6066 0
M  V30 38 H 1.011 -0.1028 -4.3771 0
M  V30 39 H 1.25 -3.2242 3.2131 0
M  V30 40 H 0.0531 -4.592 -0.6716 0
M  V30 41 H -1.1648 0.7434 -5.2139 0
M  V30 42 H 0.9472 -5.0722 1.5884 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 7 8
M  V30 26 1 18 19
M  V30 27 1 21 24
M  V30 28 1 23 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 12 30
M  V30 34 1 13 31
M  V30 35 1 14 32
M  V30 36 1 15 33
M  V30 37 1 16 34
M  V30 38 1 17 35
M  V30 39 1 19 36
M  V30 40 1 20 37
M  V30 41 1 21 38
M  V30 42 1 22 39
M  V30 43 1 23 40
M  V30 44 1 24 41
M  V30 45 1 25 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2812

>  <SMILES>
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00257

$$$$
DB00394
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 Cl -2.1874 -2.2685 0.7287 0
M  V30 2 C -1.7376 -1.722 -0.9963 0 CFG=2
M  V30 3 C -2.513 -2.6803 -2.0157 0 CFG=2
M  V30 4 C -0.1708 -1.8142 -1.0469 0 CFG=1
M  V30 5 C -2.2122 -0.2272 -1.1774 0 CFG=2
M  V30 6 C -4.0279 -2.4451 -1.8399 0
M  V30 7 C -2.1554 -4.1512 -1.7919 0
M  V30 8 C -2.1922 -2.4163 -3.5092 0
M  V30 9 O 0.3268 -1.698 -2.3772 0
M  V30 10 C 0.556 -0.7685 -0.16 0
M  V30 11 C -1.4654 0.7037 -0.2049 0 CFG=1
M  V30 12 C -3.7415 -0.0788 -1.046 0
M  V30 13 C -4.9012 -3.4242 -1.5422 0
M  V30 14 C -4.4985 -1.0187 -1.9821 0
M  V30 15 C -3.0333 -5.1196 -1.4975 0
M  V30 16 C 0.073 0.6875 -0.3839 0 CFG=1
M  V30 17 C -1.7895 2.1909 -0.2244 0
M  V30 18 C -4.4725 -4.8263 -1.3578 0
M  V30 19 C 0.4991 1.748 0.7219 0 CFG=1
M  V30 20 C 0.5211 1.1709 -1.7935 0
M  V30 21 C -0.6748 2.8133 0.6552 0 CFG=1
M  V30 22 O -5.2799 -5.7106 -1.1018 0
M  V30 23 O 0.3856 1.0622 2.0049 0
M  V30 24 C 1.9568 2.2506 0.4674 0
M  V30 25 C -0.35 4.2281 0.1931 0
M  V30 26 C 0.6341 1.7633 3.1471 0
M  V30 27 O 2.2107 3.1786 -0.3053 0
M  V30 28 C 3.0861 1.4729 1.1419 0
M  V30 29 O 1.0395 2.9142 3.1723 0
M  V30 30 C 0.3574 0.8915 4.3464 0
M  V30 31 O 4.3102 1.642 0.4248 0
M  V30 32 C 0.5955 1.6297 5.6517 0
M  V30 33 C 5.3437 0.9089 0.92 0
M  V30 34 O 5.255 0.1289 1.8576 0
M  V30 35 C 6.5958 1.2009 0.1297 0
M  V30 36 C 7.7903 0.4183 0.6459 0
M  V30 37 H 0.1409 -2.8083 -0.7034 0
M  V30 38 H -1.9698 0.0917 -2.1961 0
M  V30 39 H -1.1098 -4.4307 -1.9022 0
M  V30 40 H -2.2069 -1.354 -3.7678 0
M  V30 41 H -2.9238 -2.9106 -4.163 0
M  V30 42 H -1.2151 -2.8131 -3.8049 0
M  V30 43 H 1.2857 -1.8691 -2.3583 0
M  V30 44 H 0.4185 -1.058 0.8875 0
M  V30 45 H 1.6337 -0.8237 -0.3551 0
M  V30 46 H -1.7101 0.3678 0.8127 0
M  V30 47 H -4.0593 -0.2536 -0.0109 0
M  V30 48 H -4.0367 0.9499 -1.2854 0
M  V30 49 H -5.9625 -3.2459 -1.4102 0
M  V30 50 H -5.5723 -0.9317 -1.7746 0
M  V30 51 H -4.3638 -0.6934 -3.0204 0
M  V30 52 H -2.7376 -6.1519 -1.3561 0
M  V30 53 H -2.7772 2.3995 0.2014 0
M  V30 54 H -1.7832 2.591 -1.2443 0
M  V30 55 H 1.5945 1.0017 -1.9373 0
M  V30 56 H 0.0092 0.6591 -2.6099 0
M  V30 57 H 0.3409 2.2374 -1.952 0
M  V30 58 H -1.1133 2.9163 1.6568 0
M  V30 59 H -1.2472 4.8557 0.2415 0
M  V30 60 H 0.0048 4.2561 -0.8407 0
M  V30 61 H 0.4025 4.6895 0.8399 0
M  V30 62 H 3.2141 1.8577 2.1577 0
M  V30 63 H 2.8249 0.4116 1.1635 0
M  V30 64 H 1.0139 0.0166 4.2972 0
M  V30 65 H -0.6857 0.5611 4.3012 0
M  V30 66 H 0.3843 0.976 6.5036 0
M  V30 67 H -0.0493 2.5115 5.728 0
M  V30 68 H 1.6344 1.9675 5.7284 0
M  V30 69 H 6.8074 2.2732 0.1991 0
M  V30 70 H 6.4138 0.9378 -0.9175 0
M  V30 71 H 8.6823 0.6509 0.0562 0
M  V30 72 H 7.6103 -0.66 0.584 0
M  V30 73 H 7.9982 0.6631 1.6929 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 1 11 16
M  V30 37 1 12 14
M  V30 38 1 15 18
M  V30 39 1 19 21
M  V30 40 1 4 37
M  V30 41 1 5 38
M  V30 42 1 7 39
M  V30 43 1 8 40
M  V30 44 1 8 41
M  V30 45 1 8 42
M  V30 46 1 9 43
M  V30 47 1 10 44
M  V30 48 1 10 45
M  V30 49 1 11 46
M  V30 50 1 12 47
M  V30 51 1 12 48
M  V30 52 1 13 49
M  V30 53 1 14 50
M  V30 54 1 14 51
M  V30 55 1 15 52
M  V30 56 1 17 53
M  V30 57 1 17 54
M  V30 58 1 20 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 21 58
M  V30 62 1 25 59
M  V30 63 1 25 60
M  V30 64 1 25 61
M  V30 65 1 28 62
M  V30 66 1 28 63
M  V30 67 1 30 64
M  V30 68 1 30 65
M  V30 69 1 32 66
M  V30 70 1 32 67
M  V30 71 1 32 68
M  V30 72 1 35 69
M  V30 73 1 35 70
M  V30 74 1 36 71
M  V30 75 1 36 72
M  V30 76 1 36 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
21700

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

>  <DRUGBANK_ID>
DB00394

$$$$
DB00568
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 N -0.9548 0.3182 1.2733 0
M  V30 2 C -0.8517 0.8066 2.6781 0
M  V30 3 C -1.669 1.2695 0.3983 0
M  V30 4 C -1.6389 -0.9973 1.1931 0
M  V30 5 C -0.2251 -0.2165 3.6362 0
M  V30 6 C -0.1131 2.1462 2.8065 0
M  V30 7 C -1.6723 0.8222 -1.0907 0
M  V30 8 C -2.2735 -1.3165 -0.1875 0
M  V30 9 C -0.8599 -0.5171 4.8537 0
M  V30 10 C 0.9926 -0.854 3.3426 0
M  V30 11 C -0.6067 3.1364 3.6735 0
M  V30 12 C 1.0749 2.4078 2.1016 0
M  V30 13 N -1.6469 -0.6388 -1.3368 0
M  V30 14 C -0.2986 -1.4356 5.7432 0
M  V30 15 C 1.5518 -1.772 4.2329 0
M  V30 16 C 0.0596 4.3551 3.8179 0
M  V30 17 C 1.739 3.6269 2.2468 0
M  V30 18 C -0.2758 -1.1324 -1.5441 0
M  V30 19 C 0.9057 -2.0628 5.4321 0
M  V30 20 C 1.2304 4.6001 3.1039 0
M  V30 21 C 0.166 -0.9094 -2.9651 0
M  V30 22 C 0.5486 -1.8936 -3.7959 0
M  V30 23 C 0.9915 -1.6746 -5.179 0
M  V30 24 C 0.3675 -0.7466 -6.0228 0
M  V30 25 C 2.0344 -2.4572 -5.6906 0
M  V30 26 C 0.7958 -0.5857 -7.343 0
M  V30 27 C 2.4635 -2.2959 -7.0105 0
M  V30 28 C 1.8455 -1.3583 -7.8353 0
M  V30 29 H -1.8847 0.9781 3.0169 0
M  V30 30 H -1.2201 2.2678 0.4291 0
M  V30 31 H -2.7071 1.3804 0.7413 0
M  V30 32 H -2.4371 -1.075 1.9428 0
M  V30 33 H -0.9035 -1.7805 1.4093 0
M  V30 34 H -2.5857 1.218 -1.5527 0
M  V30 35 H -0.8455 1.3205 -1.6115 0
M  V30 36 H -3.3298 -1.0148 -0.1618 0
M  V30 37 H -2.2915 -2.4023 -0.3444 0
M  V30 38 H -1.797 -0.0335 5.1197 0
M  V30 39 H 1.5065 -0.6399 2.4084 0
M  V30 40 H -1.5136 2.9618 4.2475 0
M  V30 41 H 1.4825 1.6586 1.4266 0
M  V30 42 H -0.7993 -1.6584 6.6818 0
M  V30 43 H 2.4931 -2.2573 3.9897 0
M  V30 44 H -0.3326 5.1119 4.4922 0
M  V30 45 H 2.6543 3.8143 1.6919 0
M  V30 46 H -0.2334 -2.2098 -1.3365 0
M  V30 47 H 0.4445 -0.6595 -0.8658 0
M  V30 48 H 1.3433 -2.7754 6.126 0
M  V30 49 H 1.7497 5.5478 3.2188 0
M  V30 50 H 0.1898 0.1224 -3.303 0
M  V30 51 H 0.5546 -2.9258 -3.4544 0
M  V30 52 H -0.4666 -0.1487 -5.6634 0
M  V30 53 H 2.5281 -3.1941 -5.0616 0
M  V30 54 H 0.3046 0.139 -7.9867 0
M  V30 55 H 3.2788 -2.9036 -7.3934 0
M  V30 56 H 2.1777 -1.2336 -8.8623 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 8 13
M  V30 29 1 15 19
M  V30 30 1 17 20
M  V30 31 1 27 28
M  V30 32 1 2 29
M  V30 33 1 3 30
M  V30 34 1 3 31
M  V30 35 1 4 32
M  V30 36 1 4 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 9 38
M  V30 42 1 10 39
M  V30 43 1 11 40
M  V30 44 1 12 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 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 20 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 24 52
M  V30 56 1 25 53
M  V30 57 1 26 54
M  V30 58 1 27 55
M  V30 59 1 28 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2761

>  <SMILES>
C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00568

$$$$
DB00737
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 Cl 1.2041 3.6157 -6.1123 0
M  V30 2 C 0.4201 2.9352 -4.7397 0
M  V30 3 C 0.1935 1.5629 -4.682 0
M  V30 4 C 0.016 3.7615 -3.6938 0
M  V30 5 C -0.4424 1.0119 -3.5671 0
M  V30 6 C -0.62 3.2105 -2.5781 0
M  V30 7 C -0.853 1.8262 -2.4958 0
M  V30 8 C -1.5741 1.2442 -1.2691 0 CFG=2
M  V30 9 N -0.9226 0.0137 -0.7259 0
M  V30 10 C -3.0615 1.0574 -1.6021 0
M  V30 11 C 0.4872 0.2837 -0.3407 0
M  V30 12 C -1.6268 -0.4702 0.4891 0
M  V30 13 C -3.5215 -0.0459 -2.3419 0
M  V30 14 C -3.9972 2.0217 -1.1893 0
M  V30 15 C 1.1793 -0.9443 0.2944 0
M  V30 16 C -0.9395 -1.7012 1.1219 0
M  V30 17 C -4.8761 -0.1861 -2.6491 0
M  V30 18 C -5.3518 1.8796 -1.498 0
M  V30 19 N 0.462 -1.43 1.4896 0
M  V30 20 C -5.7902 0.7762 -2.2267 0
M  V30 21 C 1.0875 -2.6432 2.0406 0
M  V30 22 C 2.4494 -2.3913 2.6538 0
M  V30 23 C 2.5983 -1.4693 3.7028 0
M  V30 24 C 3.5767 -3.0882 2.1998 0
M  V30 25 C 3.8516 -1.2301 4.2819 0
M  V30 26 C 4.8252 -2.867 2.7816 0
M  V30 27 C 4.9612 -1.9465 3.821 0
M  V30 28 C 3.9883 -0.2624 5.4194 0
M  V30 29 H 0.5061 0.9168 -5.4974 0
M  V30 30 H 0.1888 4.8333 -3.7413 0
M  V30 31 H -0.6114 -0.062 -3.5291 0
M  V30 32 H -0.9366 3.8704 -1.7733 0
M  V30 33 H -1.5153 2.0014 -0.4724 0
M  V30 34 H 0.5382 1.1254 0.3638 0
M  V30 35 H 1.0801 0.5601 -1.2189 0
M  V30 36 H -1.6914 0.3289 1.2405 0
M  V30 37 H -2.6513 -0.7722 0.2478 0
M  V30 38 H -2.8207 -0.8083 -2.6738 0
M  V30 39 H -3.6758 2.8943 -0.6252 0
M  V30 40 H 1.2589 -1.739 -0.4598 0
M  V30 41 H 2.1992 -0.6448 0.562 0
M  V30 42 H -1.5043 -1.9797 2.0201 0
M  V30 43 H -1.0015 -2.5457 0.4221 0
M  V30 44 H -5.2159 -1.0463 -3.2196 0
M  V30 45 H -6.0648 2.6328 -1.1729 0
M  V30 46 H -6.8442 0.6676 -2.4684 0
M  V30 47 H 0.4584 -3.0516 2.8434 0
M  V30 48 H 1.1528 -3.4274 1.2745 0
M  V30 49 H 1.7233 -0.9284 4.0602 0
M  V30 50 H 3.4894 -3.8095 1.3909 0
M  V30 51 H 5.694 -3.4147 2.4264 0
M  V30 52 H 5.94 -1.7901 4.2684 0
M  V30 53 H 3.2655 0.5549 5.3256 0
M  V30 54 H 4.9866 0.1874 5.4324 0
M  V30 55 H 3.8199 -0.7768 6.3706 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 6 7
M  V30 29 1 16 19
M  V30 30 1 18 20
M  V30 31 1 26 27
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 8 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 28 53
M  V30 57 1 28 54
M  V30 58 1 28 55
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>
4034

>  <SMILES>
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

>  <DRUGBANK_ID>
DB00737

$$$$
DB00372
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.9231 4.2243 0.9736 0
M  V30 2 C -1.588 3.8406 -0.132 0
M  V30 3 C -3.2665 2.6501 1.7207 0
M  V30 4 C -1.137 2.5313 -0.3922 0
M  V30 5 C -0.9947 4.9519 -0.7621 0
M  V30 6 C -2.6734 1.4407 1.3052 0
M  V30 7 C -4.2033 2.6774 2.7741 0
M  V30 8 N -1.7331 1.3964 0.2337 0
M  V30 9 C -0.055 2.4145 -1.2972 0
M  V30 10 C 0.0583 4.7946 -1.6565 0
M  V30 11 C -3.0573 0.2839 2.0231 0
M  V30 12 C -4.5628 1.5162 3.447 0
M  V30 13 C -1.408 0.0638 -0.326 0
M  V30 14 C 0.5284 3.5198 -1.9359 0
M  V30 15 C -3.9846 0.3165 3.0723 0
M  V30 16 C -0.1941 -0.5688 0.3699 0
M  V30 17 S 1.8901 3.2612 -3.06 0
M  V30 18 C 0.0698 -1.9717 -0.1894 0
M  V30 19 C 1.1755 3.9127 -4.6085 0
M  V30 20 N 1.3061 -2.5761 0.3289 0
M  V30 21 C 0.0993 2.9949 -5.1624 0
M  V30 22 C 1.6172 -3.8166 -0.4161 0
M  V30 23 C 1.2197 -2.8945 1.7706 0
M  V30 24 C 2.8832 -4.5277 0.1122 0
M  V30 25 C 2.4826 -3.617 2.2975 0
M  V30 26 N 2.7745 -4.8525 1.5467 0
M  V30 27 C 4.005 -5.4728 2.031 0
M  V30 28 H -1.3515 5.958 -0.5491 0
M  V30 29 H -4.6581 3.6183 3.0784 0
M  V30 30 H 0.3787 1.4464 -1.5249 0
M  V30 31 H 0.5075 5.6723 -2.1121 0
M  V30 32 H -2.6344 -0.6901 1.8021 0
M  V30 33 H -5.2832 1.5531 4.2591 0
M  V30 34 H -1.241 0.1209 -1.4094 0
M  V30 35 H -2.2744 -0.6076 -0.2673 0
M  V30 36 H -4.2456 -0.6008 3.5939 0
M  V30 37 H -0.3688 -0.6151 1.4494 0
M  V30 38 H 0.6951 0.0564 0.2325 0
M  V30 39 H -0.7935 -2.6205 0.0076 0
M  V30 40 H 0.1568 -1.8806 -1.28 0
M  V30 41 H 0.7825 4.9223 -4.4554 0
M  V30 42 H 1.9902 3.9906 -5.3357 0
M  V30 43 H -0.2619 3.384 -6.1202 0
M  V30 44 H -0.763 2.9256 -4.4918 0
M  V30 45 H 0.4849 1.9855 -5.3402 0
M  V30 46 H 0.7694 -4.5138 -0.3693 0
M  V30 47 H 1.7824 -3.574 -1.4729 0
M  V30 48 H 0.3397 -3.52 1.9723 0
M  V30 49 H 1.1085 -1.9735 2.3528 0
M  V30 50 H 3.7578 -3.8905 -0.0766 0
M  V30 51 H 3.0217 -5.4517 -0.4618 0
M  V30 52 H 3.3346 -2.9251 2.2502 0
M  V30 53 H 2.3199 -3.8624 3.354 0
M  V30 54 H 4.8759 -4.8172 1.9172 0
M  V30 55 H 4.2027 -6.4047 1.49 0
M  V30 56 H 3.9095 -5.7375 3.0899 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 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 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 1 10 14
M  V30 29 1 12 15
M  V30 30 1 25 26
M  V30 31 1 5 28
M  V30 32 1 7 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 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 16 38
M  V30 42 1 18 39
M  V30 43 1 18 40
M  V30 44 1 19 41
M  V30 45 1 19 42
M  V30 46 1 21 43
M  V30 47 1 21 44
M  V30 48 1 21 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 24 51
M  V30 55 1 25 52
M  V30 56 1 25 53
M  V30 57 1 27 54
M  V30 58 1 27 55
M  V30 59 1 27 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5440

>  <SMILES>
CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

>  <DRUGBANK_ID>
DB00372

$$$$
DB00699
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 Br -5.8486 6.8258 2.1902 0
M  V30 2 C -4.7595 5.6815 1.1618 0
M  V30 3 C -5.2041 5.1843 -0.0543 0
M  V30 4 C -3.4932 5.3191 1.6096 0
M  V30 5 N -4.4709 4.3588 -0.8394 0
M  V30 6 C -2.7097 4.4685 0.8233 0
M  V30 7 C -3.2387 4.02 -0.3819 0
M  V30 8 C -1.3642 4.0792 1.2969 0
M  V30 9 O -0.8886 4.4618 2.3534 0
M  V30 10 O -0.7633 3.2555 0.4049 0
M  V30 11 C 0.5486 2.8133 0.7943 0
M  V30 12 C 1.086 1.8663 -0.2854 0 CFG=1
M  V30 13 C 2.5612 1.496 -0.0478 0
M  V30 14 C 0.1541 0.646 -0.4626 0
M  V30 15 N 2.8316 0.3206 0.7751 0
M  V30 16 C 0.9234 -0.6598 -0.7408 0 CFG=2
M  V30 17 C 1.9293 -0.832 0.51 0 CFG=1
M  V30 18 C 2.9597 0.6127 2.1971 0
M  V30 19 O 1.7305 -0.5621 -1.9337 0
M  V30 20 C 0.0294 -1.8986 -0.8044 0
M  V30 21 C 2.7807 -2.1481 0.4009 0
M  V30 22 C 1.049 -0.4614 -3.1726 0
M  V30 23 C 0.593 -3.1102 -0.3729 0
M  V30 24 C -1.2881 -1.9616 -1.2833 0
M  V30 25 C 1.8708 -3.3161 0.192 0
M  V30 26 C -0.0871 -4.314 -0.4132 0
M  V30 27 C -1.9826 -3.1794 -1.3246 0
M  V30 28 C 1.9769 -4.6606 0.4626 0
M  V30 29 N 0.7904 -5.2561 0.0864 0
M  V30 30 C -1.3981 -4.382 -0.8953 0
M  V30 31 C 0.5025 -6.6669 0.2114 0
M  V30 32 H -6.185 5.4374 -0.4478 0
M  V30 33 H -3.1142 5.6908 2.559 0
M  V30 34 H -2.6861 3.3577 -1.0431 0
M  V30 35 H 1.2028 3.6883 0.8871 0
M  V30 36 H 0.4827 2.3057 1.7623 0
M  V30 37 H 1.0512 2.4201 -1.2351 0
M  V30 38 H 3.1141 2.3672 0.3284 0
M  V30 39 H 3.0232 1.3113 -1.0264 0
M  V30 40 H -0.5582 0.8758 -1.2635 0
M  V30 41 H -0.4576 0.5084 0.4401 0
M  V30 42 H 1.2741 -0.9501 1.3897 0
M  V30 43 H 3.7015 1.4007 2.3677 0
M  V30 44 H 2.0135 0.9275 2.6468 0
M  V30 45 H 3.3156 -0.2686 2.7418 0
M  V30 46 H 3.3628 -2.2979 1.3179 0
M  V30 47 H 3.4857 -2.0783 -0.436 0
M  V30 48 H 1.7978 -0.2878 -3.9512 0
M  V30 49 H 0.5322 -1.3926 -3.4176 0
M  V30 50 H 0.3529 0.3801 -3.1875 0
M  V30 51 H -1.7874 -1.0664 -1.6443 0
M  V30 52 H -3.002 -3.196 -1.706 0
M  V30 53 H 2.7838 -5.2385 0.8938 0
M  V30 54 H -1.947 -5.3161 -0.9363 0
M  V30 55 H 0.2698 -7.0614 -0.7809 0
M  V30 56 H -0.3495 -6.787 0.8854 0
M  V30 57 H 1.3742 -7.1844 0.6199 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 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 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 26 30
M  V30 30 1 29 31
M  V30 31 1 6 7
M  V30 32 1 16 17
M  V30 33 1 23 25
M  V30 34 1 27 30
M  V30 35 1 28 29
M  V30 36 1 3 32
M  V30 37 1 4 33
M  V30 38 1 7 34
M  V30 39 1 11 35
M  V30 40 1 11 36
M  V30 41 1 12 37
M  V30 42 1 13 38
M  V30 43 1 13 39
M  V30 44 1 14 40
M  V30 45 1 14 41
M  V30 46 1 17 42
M  V30 47 1 18 43
M  V30 48 1 18 44
M  V30 49 1 18 45
M  V30 50 1 21 46
M  V30 51 1 21 47
M  V30 52 1 22 48
M  V30 53 1 22 49
M  V30 54 1 22 50
M  V30 55 1 24 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 31 56
M  V30 61 1 31 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
34040

>  <SMILES>
[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CN=CC(Br)=C1)CN2C)OC

>  <DRUGBANK_ID>
DB00699

$$$$
DB00846
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.6472 3.0792 1.3766 0
M  V30 2 C 3.0114 1.8959 1.6139 0 CFG=2
M  V30 3 C 3.7242 0.7449 0.948 0
M  V30 4 C 1.6012 2.007 1.0391 0
M  V30 5 C 4.777 0.9632 0.1394 0
M  V30 6 C 3.0633 -0.6261 1.1528 0 CFG=1
M  V30 7 C 0.8139 0.6825 1.092 0 CFG=2
M  V30 8 C 5.3081 -0.1071 -0.7351 0
M  V30 9 C 1.6418 -0.5073 0.4817 0 CFG=2
M  V30 10 C 3.9485 -1.7417 0.5262 0
M  V30 11 C 3.0055 -0.9491 2.6681 0
M  V30 12 C -0.5047 0.7987 0.3158 0 CFG=1
M  V30 13 O 6.3115 0.0992 -1.4115 0
M  V30 14 C 4.5133 -1.3838 -0.8372 0
M  V30 15 C 0.8115 -1.8198 0.4049 0 CFG=1
M  V30 16 C -1.3911 -0.4669 0.4024 0 CFG=2
M  V30 17 C -1.4677 1.9332 0.6582 0
M  V30 18 O 0.6787 -2.406 1.69 0
M  V30 19 C -0.5882 -1.628 -0.2217 0
M  V30 20 C -2.635 0.0224 -0.4062 0 CFG=1
M  V30 21 C -1.8143 -0.8161 1.8551 0
M  V30 22 C -2.8008 1.4916 0.0181 0 CFG=2
M  V30 23 O -2.3544 0.0856 -1.8087 0
M  V30 24 C -3.902 -0.8113 -0.1661 0
M  V30 25 O -3.0352 2.2368 -1.1754 0
M  V30 26 C -2.8194 1.3575 -2.2738 0
M  V30 27 O -4.7313 -0.5343 0.7061 0
M  V30 28 C -4.1069 -2.0371 -1.0485 0
M  V30 29 C -1.767 1.9578 -3.1972 0
M  V30 30 C -4.1394 1.1761 -3.0176 0
M  V30 31 O -5.0563 -2.9293 -0.481 0
M  V30 32 H 2.9865 1.7682 2.6998 0
M  V30 33 H 1.667 2.3625 0.0016 0
M  V30 34 H 1.0618 2.791 1.5844 0
M  V30 35 H 5.22 1.9445 0.0024 0
M  V30 36 H 0.5969 0.4806 2.1449 0
M  V30 37 H 1.8184 -0.2323 -0.5709 0
M  V30 38 H 3.4078 -2.6917 0.4662 0
M  V30 39 H 4.8029 -1.9363 1.192 0
M  V30 40 H 2.2631 -0.3585 3.2106 0
M  V30 41 H 3.9753 -0.7565 3.1445 0
M  V30 42 H 2.7775 -2.0046 2.8487 0
M  V30 43 H -0.2166 0.9502 -0.7355 0
M  V30 44 H 3.7261 -1.2561 -1.5866 0
M  V30 45 H 5.1819 -2.1837 -1.1733 0
M  V30 46 H 1.3477 -2.5438 -0.218 0
M  V30 47 H -1.5795 2.0222 1.7446 0
M  V30 48 H -1.1187 2.8955 0.2702 0
M  V30 49 H 0.2488 -3.2733 1.5836 0
M  V30 50 H -0.4495 -1.4498 -1.2951 0
M  V30 51 H -1.1567 -2.5599 -0.1248 0
M  V30 52 H -2.4901 -0.069 2.2843 0
M  V30 53 H -2.3384 -1.7783 1.883 0
M  V30 54 H -0.9726 -0.8929 2.5452 0
M  V30 55 H -3.6237 1.6863 0.7123 0
M  V30 56 H -4.473 -1.7172 -2.0271 0
M  V30 57 H -3.17 -2.5812 -1.1696 0
M  V30 58 H -2.0824 2.9349 -3.578 0
M  V30 59 H -1.553 1.294 -4.0412 0
M  V30 60 H -0.8245 2.1143 -2.6619 0
M  V30 61 H -4.5023 2.1284 -3.4189 0
M  V30 62 H -4.9189 0.8006 -2.346 0
M  V30 63 H -4.0388 0.4557 -3.8359 0
M  V30 64 H -5.6993 -2.3732 0.0037 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 7 9
M  V30 32 1 10 14
M  V30 33 1 16 19
M  V30 34 1 20 22
M  V30 35 1 25 26
M  V30 36 1 2 32
M  V30 37 1 4 33
M  V30 38 1 4 34
M  V30 39 1 5 35
M  V30 40 1 7 36
M  V30 41 1 9 37
M  V30 42 1 10 38
M  V30 43 1 10 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 14 44
M  V30 49 1 14 45
M  V30 50 1 15 46
M  V30 51 1 17 47
M  V30 52 1 17 48
M  V30 53 1 18 49
M  V30 54 1 19 50
M  V30 55 1 19 51
M  V30 56 1 21 52
M  V30 57 1 21 53
M  V30 58 1 21 54
M  V30 59 1 22 55
M  V30 60 1 28 56
M  V30 61 1 28 57
M  V30 62 1 29 58
M  V30 63 1 29 59
M  V30 64 1 29 60
M  V30 65 1 30 61
M  V30 66 1 30 62
M  V30 67 1 30 63
M  V30 68 1 31 64
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 6 7 9 12 15 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
15209

>  <SMILES>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

>  <DRUGBANK_ID>
DB00846

$$$$
DB00180
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -4.384 1.2974 -2.109 0
M  V30 2 C -3.5437 0.2804 -1.7609 0 CFG=2
M  V30 3 C -4.0108 -0.4139 -0.508 0
M  V30 4 C -2.1613 0.8804 -1.5484 0
M  V30 5 C -5.1355 -0.0242 0.1194 0
M  V30 6 C -3.0919 -1.5321 0.0047 0 CFG=2
M  V30 7 C -1.1399 -0.1558 -1.0527 0 CFG=2
M  V30 8 C -5.582 -0.6475 1.3802 0
M  V30 9 C -3.6183 -2.1115 1.3141 0
M  V30 10 C -1.6639 -0.897 0.2269 0 CFG=2
M  V30 11 C -3.121 -2.6886 -1.0197 0
M  V30 12 C 0.1941 0.5218 -0.7094 0 CFG=1
M  V30 13 O -6.6056 -0.2866 1.9464 0
M  V30 14 C -4.7377 -1.7205 1.9374 0
M  V30 15 C -0.5838 -1.8451 0.8288 0 CFG=1
M  V30 16 C 1.302 -0.4658 -0.2736 0 CFG=2
M  V30 17 C 0.8813 1.3851 -1.7654 0
M  V30 18 O -0.4433 -3.0155 0.0375 0
M  V30 19 C 0.7986 -1.1754 1.0008 0
M  V30 20 C 2.4898 0.531 -0.0831 0 CFG=1
M  V30 21 C 1.659 -1.5025 -1.3732 0
M  V30 22 C 2.3258 1.5303 -1.2409 0 CFG=2
M  V30 23 O 2.3238 1.3228 1.0981 0
M  V30 24 C 3.8704 -0.141 -0.069 0
M  V30 25 O 2.5114 2.8311 -0.6857 0
M  V30 26 C 2.5672 2.6848 0.7293 0
M  V30 27 O 4.5507 -0.296 -1.088 0
M  V30 28 C 4.3872 -0.6429 1.2743 0
M  V30 29 C 1.4999 3.5653 1.3671 0
M  V30 30 C 3.9557 3.101 1.2065 0
M  V30 31 O 5.4365 -1.5859 1.1041 0
M  V30 32 H -3.5358 -0.4183 -2.6032 0
M  V30 33 H -1.8257 1.3268 -2.4922 0
M  V30 34 H -2.2345 1.7134 -0.8358 0
M  V30 35 H -5.7651 0.7772 -0.2528 0
M  V30 36 H -0.9901 -0.8777 -1.8615 0
M  V30 37 H -3.0572 -2.9324 1.7561 0
M  V30 38 H -1.7984 -0.1113 0.9905 0
M  V30 39 H -2.6997 -3.6152 -0.615 0
M  V30 40 H -4.1512 -2.9276 -1.3157 0
M  V30 41 H -2.5715 -2.4537 -1.9361 0
M  V30 42 H -0.0247 1.1924 0.1356 0
M  V30 43 H -5.0824 -2.1746 2.8585 0
M  V30 44 H -0.9091 -2.1747 1.8218 0
M  V30 45 H 0.3847 2.3531 -1.8873 0
M  V30 46 H 0.8788 0.874 -2.7346 0
M  V30 47 H 0.1721 -3.6168 0.4938 0
M  V30 48 H 1.5288 -1.9314 1.3113 0
M  V30 49 H 0.7184 -0.4537 1.8231 0
M  V30 50 H 2.3518 -2.2562 -0.9816 0
M  V30 51 H 0.7915 -2.0382 -1.7621 0
M  V30 52 H 2.1422 -1.0413 -2.2409 0
M  V30 53 H 3.031 1.4053 -2.0679 0
M  V30 54 H 4.7705 0.2032 1.8499 0
M  V30 55 H 3.5881 -1.1315 1.8326 0
M  V30 56 H 1.4933 3.4567 2.4568 0
M  V30 57 H 0.5028 3.2883 1.0088 0
M  V30 58 H 1.6484 4.6197 1.1109 0
M  V30 59 H 4.7334 2.5126 0.7081 0
M  V30 60 H 4.0689 2.9451 2.2844 0
M  V30 61 H 4.157 4.1517 0.9717 0
M  V30 62 H 5.9173 -1.3176 0.2951 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 7 10
M  V30 32 2 9 14
M  V30 33 1 16 19
M  V30 34 1 20 22
M  V30 35 1 25 26
M  V30 36 1 2 32
M  V30 37 1 4 33
M  V30 38 1 4 34
M  V30 39 1 5 35
M  V30 40 1 7 36
M  V30 41 1 9 37
M  V30 42 1 10 38
M  V30 43 1 11 39
M  V30 44 1 11 40
M  V30 45 1 11 41
M  V30 46 1 12 42
M  V30 47 1 14 43
M  V30 48 1 15 44
M  V30 49 1 17 45
M  V30 50 1 17 46
M  V30 51 1 18 47
M  V30 52 1 19 48
M  V30 53 1 19 49
M  V30 54 1 21 50
M  V30 55 1 21 51
M  V30 56 1 21 52
M  V30 57 1 22 53
M  V30 58 1 28 54
M  V30 59 1 28 55
M  V30 60 1 29 56
M  V30 61 1 29 57
M  V30 62 1 29 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 30 61
M  V30 66 1 31 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 6 7 10 12 15 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
82153

>  <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

>  <DRUGBANK_ID>
DB00180

$$$$
DB00773
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7027 3.9765 1.216 0
M  V30 2 C -1.5425 2.776 1.0752 0
M  V30 3 O -2.4373 1.8226 1.4919 0
M  V30 4 C -0.3236 2.0967 0.5262 0 CFG=2
M  V30 5 C -1.8494 0.5231 1.3202 0
M  V30 6 C 0.4047 2.6987 -0.6753 0 CFG=1
M  V30 7 C -0.8678 0.7207 0.1931 0 CFG=2
M  V30 8 C 1.4689 1.693 -1.1501 0
M  V30 9 C -0.5054 3.187 -1.8079 0
M  V30 10 C 0.2727 -0.2771 0.0402 0 CFG=1
M  V30 11 C 1.3757 0.2942 -0.849 0
M  V30 12 C 2.5338 2.173 -1.9389 0
M  V30 13 C -1.0337 4.4906 -1.7415 0
M  V30 14 C -0.8419 2.3816 -2.9154 0
M  V30 15 O 0.867 -0.5196 1.3168 0
M  V30 16 C 2.352 -0.5866 -1.3525 0
M  V30 17 C 3.4629 1.2696 -2.4039 0
M  V30 18 C -1.8936 4.968 -2.7303 0
M  V30 19 C -1.6758 2.8557 -3.9334 0
M  V30 20 C 0.841 -1.9006 1.6944 0 CFG=2
M  V30 21 C 3.3729 -0.0698 -2.1209 0
M  V30 22 O 4.5419 1.5663 -3.1755 0
M  V30 23 O -2.4833 6.2076 -2.7502 0
M  V30 24 C -2.1995 4.1461 -3.8213 0
M  V30 25 O -2.0465 2.1377 -5.0391 0
M  V30 26 O -0.5074 -2.3198 1.906 0
M  V30 27 C 1.6684 -2.023 2.9876 0 CFG=2
M  V30 28 O 4.3848 -0.7878 -2.6772 0
M  V30 29 C 5.1252 0.2577 -3.3426 0
M  V30 30 C -2.4137 6.9585 -1.5417 0
M  V30 31 O -3.0352 4.6303 -4.7993 0
M  V30 32 C -1.3085 0.9591 -5.3268 0
M  V30 33 C -0.5585 -3.6865 2.3125 0 CFG=1
M  V30 34 O 3.0449 -1.6834 2.7527 0
M  V30 35 C 1.5973 -3.4456 3.5518 0 CFG=2
M  V30 36 C 0.1397 -3.903 3.6575 0 CFG=2
M  V30 37 C -1.9991 -4.1663 2.4643 0
M  V30 38 O 2.217 -3.4532 4.8473 0
M  V30 39 O 0.0578 -5.2898 3.9969 0
M  V30 40 O -2.0188 -5.5244 2.8977 0
M  V30 41 C -1.3059 -5.6931 4.1244 0 CFG=1
M  V30 42 C -1.3274 -7.1692 4.4799 0
M  V30 43 H 0.379 2.0321 1.3714 0
M  V30 44 H -2.6311 -0.1966 1.0606 0
M  V30 45 H -1.3953 0.2304 2.2718 0
M  V30 46 H 0.9564 3.5768 -0.3073 0
M  V30 47 H -1.4408 0.7597 -0.7426 0
M  V30 48 H -0.119 -1.1974 -0.413 0
M  V30 49 H 2.6234 3.2253 -2.1921 0
M  V30 50 H -0.7657 5.1185 -0.8958 0
M  V30 51 H -0.4431 1.3749 -2.9762 0
M  V30 52 H 2.3218 -1.6513 -1.148 0
M  V30 53 H 1.3049 -2.4932 0.8953 0
M  V30 54 H 1.3006 -1.312 3.7386 0
M  V30 55 H 6.1453 0.2741 -2.942 0
M  V30 56 H 5.1707 0.0279 -4.4132 0
M  V30 57 H -2.8209 6.3939 -0.6961 0
M  V30 58 H -3.0288 7.8543 -1.6707 0
M  V30 59 H -1.3878 7.2857 -1.3442 0
M  V30 60 H -3.2677 5.5325 -4.5096 0
M  V30 61 H -0.2336 1.1623 -5.3821 0
M  V30 62 H -1.6289 0.5946 -6.3075 0
M  V30 63 H -1.5249 0.1748 -4.5944 0
M  V30 64 H -0.0821 -4.3138 1.5456 0
M  V30 65 H 3.0333 -0.801 2.3308 0
M  V30 66 H 2.1753 -4.1434 2.9338 0
M  V30 67 H -0.343 -3.3179 4.4533 0
M  V30 68 H -2.5623 -3.5402 3.1675 0
M  V30 69 H -2.5215 -4.1019 1.5038 0
M  V30 70 H 3.1096 -3.0793 4.7119 0
M  V30 71 H -1.7965 -5.1224 4.9237 0
M  V30 72 H -0.8443 -7.7621 3.695 0
M  V30 73 H -2.3547 -7.5335 4.5799 0
M  V30 74 H -0.7848 -7.3557 5.412 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 39 41
M  V30 41 1 41 42
M  V30 42 1 5 7
M  V30 43 1 10 11
M  V30 44 1 17 21
M  V30 45 1 19 24
M  V30 46 1 28 29
M  V30 47 1 35 36
M  V30 48 1 40 41
M  V30 49 1 4 43
M  V30 50 1 5 44
M  V30 51 1 5 45
M  V30 52 1 6 46
M  V30 53 1 7 47
M  V30 54 1 10 48
M  V30 55 1 12 49
M  V30 56 1 13 50
M  V30 57 1 14 51
M  V30 58 1 16 52
M  V30 59 1 20 53
M  V30 60 1 27 54
M  V30 61 1 29 55
M  V30 62 1 29 56
M  V30 63 1 30 57
M  V30 64 1 30 58
M  V30 65 1 30 59
M  V30 66 1 31 60
M  V30 67 1 32 61
M  V30 68 1 32 62
M  V30 69 1 32 63
M  V30 70 1 33 64
M  V30 71 1 34 65
M  V30 72 1 35 66
M  V30 73 1 36 67
M  V30 74 1 37 68
M  V30 75 1 37 69
M  V30 76 1 38 70
M  V30 77 1 41 71
M  V30 78 1 42 72
M  V30 79 1 42 73
M  V30 80 1 42 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 4 6 7 10 20 27 33 35 36 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
36462

>  <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O

>  <DRUGBANK_ID>
DB00773

$$$$
DB00487
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.201 -2.4032 -1.6817 0
M  V30 2 C -0.5413 -1.2394 -1.5633 0
M  V30 3 C -0.5934 -0.512 -0.3614 0
M  V30 4 C 0.2124 -0.8135 -2.6445 0
M  V30 5 N -1.3252 -0.9222 0.7663 0
M  V30 6 C 0.1364 0.6942 -0.309 0
M  V30 7 C 0.9401 0.3769 -2.5527 0
M  V30 8 C -2.5034 -1.7787 0.5547 0
M  V30 9 C -0.5351 -1.1579 1.9872 0
M  V30 10 C 0.9146 1.1688 -1.3838 0
M  V30 11 C 1.7663 0.7833 -3.7202 0
M  V30 12 C -3.4085 -1.7806 1.8003 0
M  V30 13 C -1.441 -1.1863 3.2349 0
M  V30 14 N 1.649 2.3734 -1.3393 0
M  V30 15 O 1.8369 0.0361 -4.6892 0
M  V30 16 C 2.484 2.056 -3.6026 0
M  V30 17 N -2.6279 -2.1306 3.0667 0 CHG=1
M  V30 18 C 2.3889 2.7376 -2.456 0
M  V30 19 C 1.6667 3.2228 -0.1415 0
M  V30 20 C 3.3175 2.6373 -4.7189 0
M  V30 21 C -2.2528 -3.5797 3.1532 0
M  V30 22 C 2.6987 2.7308 0.8634 0
M  V30 23 O 2.6734 3.0349 -5.7298 0
M  V30 24 O 4.551 2.7548 -4.4549 0 CHG=-1
M  V30 25 H 0.242 -1.4109 -3.5516 0
M  V30 26 H 0.0693 1.2832 0.5983 0
M  V30 27 H -2.1919 -2.8065 0.3374 0
M  V30 28 H -3.0994 -1.4136 -0.2905 0
M  V30 29 H 0.003 -2.1088 1.8925 0
M  V30 30 H 0.2179 -0.3781 2.1467 0
M  V30 31 H -4.2279 -2.5004 1.7081 0
M  V30 32 H -3.8323 -0.785 1.9745 0
M  V30 33 H -0.8922 -1.5006 4.1284 0
M  V30 34 H -1.8716 -0.1953 3.4191 0
M  V30 35 H -3.2609 -1.9421 3.8531 0
M  V30 36 H 2.9317 3.6774 -2.3575 0
M  V30 37 H 0.6747 3.2972 0.3177 0
M  V30 38 H 1.9218 4.2545 -0.4181 0
M  V30 39 H -1.567 -3.831 2.342 0
M  V30 40 H -1.7799 -3.7461 4.1246 0
M  V30 41 H -3.1703 -4.1697 3.0832 0
M  V30 42 H 3.701 2.7202 0.4224 0
M  V30 43 H 2.4769 1.7169 1.2097 0
M  V30 44 H 2.7191 3.3898 1.737 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 13 17
M  V30 26 2 16 18
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 8 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 9 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6919009

>  <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

>  <DRUGBANK_ID>
DB00487

$$$$
DB00528
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 O 2.0676 3.3416 1.431 0
M  V30 2 N 1.8264 2.1479 1.2031 0 CHG=1
M  V30 3 O 1.7806 1.6465 0.07 0 CHG=-1
M  V30 4 C 1.5707 1.2681 2.3488 0
M  V30 5 C 1.4801 -0.1167 2.1494 0
M  V30 6 C 1.401 1.8197 3.6234 0
M  V30 7 C 1.1981 -0.9663 3.2323 0
M  V30 8 C 1.1313 0.9778 4.702 0
M  V30 9 C 1.0272 -0.4019 4.5088 0
M  V30 10 C 1.0664 -2.4781 3.0062 0 CFG=2
M  V30 11 C -0.3559 -2.956 3.297 0
M  V30 12 C 2.1317 -3.2461 3.7839 0
M  V30 13 C -0.5986 -3.9186 4.2156 0
M  V30 14 C -1.4614 -2.2912 2.5632 0
M  V30 15 C 1.797 -4.1965 4.6857 0
M  V30 16 C 3.5452 -2.8814 3.535 0
M  V30 17 N 0.4607 -4.4968 4.8969 0
M  V30 18 C -1.9667 -4.4607 4.547 0
M  V30 19 O -2.5261 -1.9748 3.0663 0
M  V30 20 O -1.0792 -2.0957 1.2802 0
M  V30 21 C 2.7862 -5.0115 5.4805 0
M  V30 22 O 4.3899 -2.7401 4.405 0
M  V30 23 O 3.7443 -2.7331 2.2003 0
M  V30 24 C -1.9338 -1.3968 0.323 0
M  V30 25 C 5.0814 -2.3704 1.8532 0
M  V30 26 C -1.0922 -1.4002 -0.9944 0
M  V30 27 C -2.2084 0.0371 0.7972 0
M  V30 28 C -3.2413 -2.1702 0.1014 0
M  V30 29 N -1.6938 -0.652 -2.1187 0
M  V30 30 C -0.9622 0.6143 -2.3441 0
M  V30 31 C -1.7034 -1.4749 -3.3319 0
M  V30 32 C -1.7634 1.6119 -3.1971 0
M  V30 33 C -1.0721 2.9975 -3.2787 0
M  V30 34 C 0.2582 2.9145 -4.0229 0
M  V30 35 C -1.9598 4.117 -3.8279 0
M  V30 36 C 0.3129 2.6419 -5.399 0
M  V30 37 C 1.4633 3.1003 -3.3268 0
M  V30 38 C -3.0629 3.8811 -4.6629 0
M  V30 39 C -1.6471 5.4496 -3.5028 0
M  V30 40 C 1.5398 2.5575 -6.0596 0
M  V30 41 C 2.6889 3.0131 -3.989 0
M  V30 42 C -3.8352 4.9417 -5.1447 0
M  V30 43 C -2.4189 6.5082 -3.9854 0
M  V30 44 C 2.727 2.742 -5.3546 0
M  V30 45 C -3.5145 6.2536 -4.805 0
M  V30 46 H 1.6156 -0.5403 1.1554 0
M  V30 47 H 1.4683 2.8927 3.7911 0
M  V30 48 H 0.9946 1.3955 5.6975 0
M  V30 49 H 0.8066 -1.038 5.3663 0
M  V30 50 H 1.2501 -2.6944 1.9438 0
M  V30 51 H 0.2419 -5.2089 5.59 0
M  V30 52 H -1.9084 -5.5266 4.7955 0
M  V30 53 H -2.667 -4.3838 3.7105 0
M  V30 54 H -2.3824 -3.9332 5.4113 0
M  V30 55 H 2.4235 -6.0382 5.6061 0
M  V30 56 H 3.7615 -5.0924 4.9931 0
M  V30 57 H 2.921 -4.5747 6.4751 0
M  V30 58 H 5.1341 -2.2749 0.7652 0
M  V30 59 H 5.3443 -1.4057 2.2984 0
M  V30 60 H 5.7838 -3.1485 2.1676 0
M  V30 61 H -0.9304 -2.4536 -1.2685 0
M  V30 62 H -0.0758 -1.0401 -0.778 0
M  V30 63 H -1.2717 0.5718 0.9825 0
M  V30 64 H -2.7957 0.6024 0.0665 0
M  V30 65 H -2.7672 0.0588 1.7374 0
M  V30 66 H -3.8411 -1.7306 -0.702 0
M  V30 67 H -3.8647 -2.1833 1.0005 0
M  V30 68 H -3.0346 -3.2165 -0.1495 0
M  V30 69 H 0.0179 0.4112 -2.7927 0
M  V30 70 H -0.7719 1.0979 -1.3784 0
M  V30 71 H -2.2221 -0.9713 -4.1531 0
M  V30 72 H -0.6913 -1.7322 -3.6644 0
M  V30 73 H -2.2554 -2.4056 -3.1562 0
M  V30 74 H -2.7566 1.7328 -2.7433 0
M  V30 75 H -1.919 1.2062 -4.203 0
M  V30 76 H -0.8644 3.2866 -2.2371 0
M  V30 77 H -0.6025 2.5017 -5.9688 0
M  V30 78 H 1.4584 3.3092 -2.2585 0
M  V30 79 H -3.3388 2.8719 -4.956 0
M  V30 80 H -0.7884 5.6698 -2.8711 0
M  V30 81 H 1.5674 2.3516 -7.1262 0
M  V30 82 H 3.6131 3.1577 -3.4357 0
M  V30 83 H -4.6876 4.7417 -5.7886 0
M  V30 84 H -2.1603 7.5307 -3.7235 0
M  V30 85 H 3.6814 2.6777 -5.8697 0
M  V30 86 H -4.1152 7.0767 -5.1822 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 2 40 44
M  V30 44 2 42 45
M  V30 45 1 8 9
M  V30 46 1 15 17
M  V30 47 1 41 44
M  V30 48 1 43 45
M  V30 49 1 5 46
M  V30 50 1 6 47
M  V30 51 1 8 48
M  V30 52 1 9 49
M  V30 53 1 10 50
M  V30 54 1 17 51
M  V30 55 1 18 52
M  V30 56 1 18 53
M  V30 57 1 18 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 21 57
M  V30 61 1 25 58
M  V30 62 1 25 59
M  V30 63 1 25 60
M  V30 64 1 26 61
M  V30 65 1 26 62
M  V30 66 1 27 63
M  V30 67 1 27 64
M  V30 68 1 27 65
M  V30 69 1 28 66
M  V30 70 1 28 67
M  V30 71 1 28 68
M  V30 72 1 30 69
M  V30 73 1 30 70
M  V30 74 1 31 71
M  V30 75 1 31 72
M  V30 76 1 31 73
M  V30 77 1 32 74
M  V30 78 1 32 75
M  V30 79 1 33 76
M  V30 80 1 36 77
M  V30 81 1 37 78
M  V30 82 1 38 79
M  V30 83 1 39 80
M  V30 84 1 40 81
M  V30 85 1 41 82
M  V30 86 1 42 83
M  V30 87 1 43 84
M  V30 88 1 44 85
M  V30 89 1 45 86
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>
65866

>  <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00528

$$$$
DB00433
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.9319 2.6873 1.5466 0
M  V30 2 C -2.9536 1.9453 -0.0072 0
M  V30 3 C -1.9182 1.0811 -0.3757 0
M  V30 4 C -3.9912 2.2108 -0.8824 0
M  V30 5 C -1.8746 0.4438 -1.6373 0
M  V30 6 C -3.9806 1.6072 -2.1348 0
M  V30 7 N -0.8142 -0.4368 -2.0087 0
M  V30 8 C -2.9367 0.7386 -2.5172 0
M  V30 9 C -0.5982 -0.9695 -3.3133 0
M  V30 10 C 0.1091 -0.8709 -0.9297 0
M  V30 11 S -3.0835 0.0572 -4.1498 0
M  V30 12 C -1.545 -0.8085 -4.3457 0
M  V30 13 C 0.5767 -1.6778 -3.6573 0
M  V30 14 C 1.3111 0.0785 -0.8051 0
M  V30 15 C -1.3234 -1.35 -5.6288 0
M  V30 16 C 0.7947 -2.2102 -4.9345 0
M  V30 17 C 2.2347 -0.3108 0.3551 0
M  V30 18 C -0.1597 -2.0493 -5.923 0
M  V30 19 N 1.5782 -0.2135 1.6669 0
M  V30 20 C 1.4604 1.1926 2.1207 0
M  V30 21 C 2.3433 -0.9662 2.6867 0
M  V30 22 C 0.8218 1.3027 3.5251 0
M  V30 23 C 1.7112 -0.8586 4.094 0
M  V30 24 N 1.5782 0.5415 4.5373 0
M  V30 25 C 0.9171 0.6133 5.8381 0
M  V30 26 H -1.1356 0.9305 0.3588 0
M  V30 27 H -4.801 2.8792 -0.6056 0
M  V30 28 H -4.7969 1.8195 -2.8233 0
M  V30 29 H 0.4541 -1.8999 -1.0919 0
M  V30 30 H -0.426 -0.9673 0.0225 0
M  V30 31 H 1.3791 -1.8324 -2.9441 0
M  V30 32 H 0.9812 1.1176 -0.7023 0
M  V30 33 H 1.8987 0.0559 -1.7303 0
M  V30 34 H -2.0676 -1.2232 -6.413 0
M  V30 35 H 1.7155 -2.7471 -5.1479 0
M  V30 36 H 2.5557 -1.3461 0.1793 0
M  V30 37 H 3.144 0.3031 0.3258 0
M  V30 38 H -0.0016 -2.4587 -6.9165 0
M  V30 39 H 2.4474 1.6746 2.1381 0
M  V30 40 H 0.8347 1.764 1.4277 0
M  V30 41 H 3.3818 -0.6105 2.7284 0
M  V30 42 H 2.3714 -2.0272 2.4102 0
M  V30 43 H -0.2184 0.9533 3.4734 0
M  V30 44 H 0.7974 2.3621 3.8084 0
M  V30 45 H 0.7318 -1.3563 4.0845 0
M  V30 46 H 2.349 -1.4055 4.7989 0
M  V30 47 H -0.0945 0.1924 5.8156 0
M  V30 48 H 0.8497 1.6531 6.177 0
M  V30 49 H 1.4981 0.0729 6.5935 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 6 8
M  V30 26 1 11 12
M  V30 27 1 16 18
M  V30 28 1 23 24
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 13 31
M  V30 35 1 14 32
M  V30 36 1 14 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 21 42
M  V30 46 1 22 43
M  V30 47 1 22 44
M  V30 48 1 23 45
M  V30 49 1 23 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4917

>  <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

>  <DRUGBANK_ID>
DB00433

$$$$
DB00206
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 89 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.6867 2.6437 -1.3612 0
M  V30 2 C 3.1416 2.3809 -0.3015 0
M  V30 3 O 2.4285 1.2619 -0.0267 0
M  V30 4 C 3.1898 3.2741 0.8882 0
M  V30 5 C 2.3289 0.2911 -1.0941 0 CFG=1
M  V30 6 C 2.4111 3.0357 2.0314 0
M  V30 7 C 4.0438 4.3867 0.835 0
M  V30 8 C 2.1435 -1.1036 -0.468 0 CFG=2
M  V30 9 C 1.1404 0.6722 -1.9677 0
M  V30 10 C 2.4885 3.8987 3.1257 0
M  V30 11 C 4.1355 5.2584 1.9203 0
M  V30 12 O 3.3641 -1.4411 0.2234 0
M  V30 13 C 1.9456 -2.1484 -1.5713 0 CFG=1
M  V30 14 C 0.7916 -0.3778 -3.0329 0 CFG=1
M  V30 15 O 1.7754 3.752 4.2874 0
M  V30 16 C 3.3696 4.9929 3.0688 0
M  V30 17 O 4.939 6.3678 1.9677 0
M  V30 18 C 3.2519 -1.3307 1.6372 0
M  V30 19 C 1.8228 -3.5324 -0.9576 0
M  V30 20 C 0.7827 -1.8457 -2.5431 0 CFG=2
M  V30 21 C -0.5565 -0.0552 -3.6994 0
M  V30 22 C 0.7065 2.8152 4.2856 0
M  V30 23 O 3.4195 5.8705 4.1302 0
M  V30 24 C 5.5992 6.7498 0.7683 0
M  V30 25 O 1.3006 -3.7756 0.1234 0
M  V30 26 O 2.3185 -4.4695 -1.8142 0
M  V30 27 C -0.6316 -2.3007 -2.099 0
M  V30 28 N -1.7113 -0.1433 -2.7881 0
M  V30 29 C 4.4395 5.4688 5.0427 0
M  V30 30 C 2.2316 -5.8084 -1.3258 0
M  V30 31 C -1.5486 -1.1421 -1.6985 0 CFG=1
M  V30 32 C -2.9559 -0.2987 -3.5857 0
M  V30 33 C -2.8692 -1.619 -1.1737 0
M  V30 34 C -4.2528 -0.2876 -2.7464 0
M  V30 35 N -3.0435 -2.4829 -0.125 0
M  V30 36 C -4.1174 -1.2478 -1.6245 0
M  V30 37 C -4.3891 -2.6907 0.0914 0
M  V30 38 C -5.0882 -1.9197 -0.8386 0
M  V30 39 C -5.0367 -3.494 1.0383 0
M  V30 40 C -6.4947 -1.9512 -0.8172 0
M  V30 41 C -6.4373 -3.5167 1.0452 0
M  V30 42 C -7.1562 -2.7524 0.1267 0
M  V30 43 O -6.9783 -4.3306 2.0062 0
M  V30 44 C -8.397 -4.3954 2.0707 0
M  V30 45 H 3.2585 0.2914 -1.6789 0
M  V30 46 H 1.7515 2.1754 2.0521 0
M  V30 47 H 4.6299 4.5457 -0.0655 0
M  V30 48 H 1.297 -1.1047 0.2318 0
M  V30 49 H 1.3517 1.6259 -2.4697 0
M  V30 50 H 0.29 0.9024 -1.3176 0
M  V30 51 H 2.8797 -2.1615 -2.1545 0
M  V30 52 H 1.5715 -0.3052 -3.8044 0
M  V30 53 H 2.5046 -2.0337 2.0167 0
M  V30 54 H 4.2201 -1.5838 2.0772 0
M  V30 55 H 2.9921 -0.3116 1.9338 0
M  V30 56 H 0.9907 -2.4667 -3.4291 0
M  V30 57 H -0.68 -0.7465 -4.5447 0
M  V30 58 H -0.5221 0.9549 -4.1255 0
M  V30 59 H -0.0064 3.0244 3.4811 0
M  V30 60 H 0.174 2.9136 5.2365 0
M  V30 61 H 1.0858 1.7904 4.2217 0
M  V30 62 H 6.347 6.0048 0.4784 0
M  V30 63 H 6.1247 7.6901 0.9612 0
M  V30 64 H 4.883 6.9287 -0.0404 0
M  V30 65 H -0.5866 -3.0394 -1.2957 0
M  V30 66 H -1.0966 -2.8381 -2.9391 0
M  V30 67 H 4.2376 4.4743 5.4553 0
M  V30 68 H 4.4461 6.1824 5.8721 0
M  V30 69 H 5.4283 5.4897 4.5721 0
M  V30 70 H 2.6758 -6.4712 -2.0732 0
M  V30 71 H 2.7924 -5.9139 -0.3919 0
M  V30 72 H 1.1851 -6.0962 -1.1852 0
M  V30 73 H -1.0798 -0.6273 -0.8513 0
M  V30 74 H -2.9123 -1.2377 -4.1552 0
M  V30 75 H -3.0246 0.5173 -4.3158 0
M  V30 76 H -5.1048 -0.5498 -3.383 0
M  V30 77 H -4.428 0.7175 -2.3453 0
M  V30 78 H -2.3056 -2.9151 0.4145 0
M  V30 79 H -4.4745 -4.086 1.7534 0
M  V30 80 H -7.0672 -1.3598 -1.5252 0
M  V30 81 H -8.2408 -2.7507 0.1116 0
M  V30 82 H -8.827 -3.4163 2.3064 0
M  V30 83 H -8.6637 -5.0792 2.8822 0
M  V30 84 H -8.8165 -4.8 1.1438 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 41 43
M  V30 43 1 43 44
M  V30 44 1 11 16
M  V30 45 1 14 20
M  V30 46 1 28 31
M  V30 47 1 34 36
M  V30 48 2 37 38
M  V30 49 1 41 42
M  V30 50 1 5 45
M  V30 51 1 6 46
M  V30 52 1 7 47
M  V30 53 1 8 48
M  V30 54 1 9 49
M  V30 55 1 9 50
M  V30 56 1 13 51
M  V30 57 1 14 52
M  V30 58 1 18 53
M  V30 59 1 18 54
M  V30 60 1 18 55
M  V30 61 1 20 56
M  V30 62 1 21 57
M  V30 63 1 21 58
M  V30 64 1 22 59
M  V30 65 1 22 60
M  V30 66 1 22 61
M  V30 67 1 24 62
M  V30 68 1 24 63
M  V30 69 1 24 64
M  V30 70 1 27 65
M  V30 71 1 27 66
M  V30 72 1 29 67
M  V30 73 1 29 68
M  V30 74 1 29 69
M  V30 75 1 30 70
M  V30 76 1 30 71
M  V30 77 1 30 72
M  V30 78 1 31 73
M  V30 79 1 32 74
M  V30 80 1 32 75
M  V30 81 1 34 76
M  V30 82 1 34 77
M  V30 83 1 35 78
M  V30 84 1 39 79
M  V30 85 1 40 80
M  V30 86 1 42 81
M  V30 87 1 44 82
M  V30 88 1 44 83
M  V30 89 1 44 84
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 13 14 20 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5770

>  <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

>  <DRUGBANK_ID>
DB00206

$$$$
DB00805
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 5.8048 -2.1439 -1.27 0
M  V30 2 C 4.4361 -2.5216 -1.0745 0
M  V30 3 C 5.9975 -0.7562 -0.9718 0
M  V30 4 C 3.9711 -2.216 0.3598 0
M  V30 5 C 5.553 -0.4221 0.4629 0
M  V30 6 N 4.1541 -0.8042 0.7671 0
M  V30 7 C 3.1959 0.1194 0.1309 0
M  V30 8 C 1.7261 -0.0785 0.5695 0
M  V30 9 N 0.8956 0.9922 0.0276 0
M  V30 10 C -0.4861 0.8733 0.1474 0
M  V30 11 N -1.0232 -0.1917 0.7765 0
M  V30 12 C -1.3287 1.818 -0.4402 0
M  V30 13 N -2.3919 -0.3502 0.8905 0
M  V30 14 C -2.7183 1.6528 -0.3185 0
M  V30 15 C -0.7904 2.9991 -1.1954 0
M  V30 16 C -3.2352 0.5578 0.3612 0
M  V30 17 C -4.6776 0.3006 0.5357 0
M  V30 18 C -5.1665 -1.0166 0.6293 0
M  V30 19 C -5.6196 1.3433 0.6238 0
M  V30 20 C -6.5301 -1.2817 0.7894 0
M  V30 21 C -6.9847 1.0811 0.7848 0
M  V30 22 C -7.4391 -0.2315 0.8649 0
M  V30 23 H 3.812 -2.017 -1.8205 0
M  V30 24 H 4.3645 -3.5979 -1.2615 0
M  V30 25 H 7.0654 -0.5425 -1.0835 0
M  V30 26 H 5.4634 -0.1511 -1.7131 0
M  V30 27 H 4.5677 -2.8283 1.0491 0
M  V30 28 H 2.936 -2.5425 0.4999 0
M  V30 29 H 6.1991 -0.9703 1.161 0
M  V30 30 H 5.7167 0.6417 0.6712 0
M  V30 31 H 3.2507 0.0752 -0.9634 0
M  V30 32 H 3.4771 1.145 0.4066 0
M  V30 33 H 1.3686 -1.0465 0.2011 0
M  V30 34 H 1.6625 -0.0766 1.6644 0
M  V30 35 H 1.259 1.9329 0.0994 0
M  V30 36 H -3.3864 2.3731 -0.7798 0
M  V30 37 H -1.5934 3.5752 -1.6676 0
M  V30 38 H -0.1153 2.6699 -1.992 0
M  V30 39 H -0.2544 3.6704 -0.5168 0
M  V30 40 H -4.4757 -1.8575 0.5741 0
M  V30 41 H -5.3014 2.3828 0.5886 0
M  V30 42 H -6.8763 -2.3098 0.8575 0
M  V30 43 H -7.691 1.9046 0.8545 0
M  V30 44 H -8.4988 -0.4362 0.9925 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 5 6
M  V30 23 1 14 16
M  V30 24 1 21 22
M  V30 25 1 2 23
M  V30 26 1 2 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 15 38
M  V30 41 1 15 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4199

>  <SMILES>
CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00805

$$$$
DB00741
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 6.5366 0.322 0.8857 0
M  V30 2 C 5.3398 0.0719 1.0055 0
M  V30 3 C 4.3888 1.1716 1.2873 0
M  V30 4 C 4.8003 -1.3331 0.9649 0
M  V30 5 C 3.0639 0.9549 1.3699 0
M  V30 6 C 3.4048 -1.3428 0.3586 0
M  V30 7 C 2.3985 -0.4004 1.0845 0 CFG=2
M  V30 8 C 2.1467 2.0708 1.8075 0
M  V30 9 C 1.1585 -0.175 0.1273 0 CFG=1
M  V30 10 C 2.0273 -1.0205 2.4505 0
M  V30 11 C 0.9846 2.2587 0.8439 0
M  V30 12 C 0.3873 -1.4643 -0.2823 0 CFG=1
M  V30 13 C 0.2017 0.9533 0.6269 0 CFG=1
M  V30 14 O -0.0544 -2.1826 0.8605 0
M  V30 15 C -0.8195 -1.1926 -1.207 0
M  V30 16 C -0.9055 1.1606 -0.4181 0 CFG=1
M  V30 17 C -1.7705 -0.0964 -0.6762 0 CFG=1
M  V30 18 C -1.9324 2.2597 -0.1771 0
M  V30 19 C -2.7956 0.4934 -1.7005 0 CFG=1
M  V30 20 C -2.5235 -0.5905 0.5881 0
M  V30 21 C -3.0881 1.9157 -1.1348 0
M  V30 22 O -2.1731 0.6485 -2.9813 0
M  V30 23 C -4.0829 -0.3413 -1.8749 0
M  V30 24 O -5.1421 -0.0713 -1.299 0
M  V30 25 C -4.0243 -1.5354 -2.822 0
M  V30 26 O -5.1835 -2.3512 -2.7022 0
M  V30 27 H 4.8421 2.1371 1.4834 0
M  V30 28 H 4.8063 -1.7433 1.9797 0
M  V30 29 H 5.4662 -1.9437 0.3451 0
M  V30 30 H 3.4934 -1.0413 -0.6946 0
M  V30 31 H 3.0326 -2.3744 0.3543 0
M  V30 32 H 2.6896 3.02 1.8946 0
M  V30 33 H 1.7609 1.8453 2.8094 0
M  V30 34 H 1.5791 0.2072 -0.8182 0
M  V30 35 H 1.1503 -0.5428 2.8983 0
M  V30 36 H 1.8207 -2.0922 2.3711 0
M  V30 37 H 2.8467 -0.9212 3.1732 0
M  V30 38 H 0.3206 3.0332 1.2455 0
M  V30 39 H 1.3636 2.6337 -0.1158 0
M  V30 40 H 1.0702 -2.1292 -0.8229 0
M  V30 41 H -0.2428 0.6673 1.5858 0
M  V30 42 H -0.4376 -3.0241 0.5569 0
M  V30 43 H -1.3756 -2.1254 -1.3481 0
M  V30 44 H -0.4254 -0.9044 -2.1891 0
M  V30 45 H -0.3923 1.4276 -1.3568 0
M  V30 46 H -2.2825 2.261 0.8613 0
M  V30 47 H -1.5285 3.2547 -0.3906 0
M  V30 48 H -1.8704 -0.7333 1.4508 0
M  V30 49 H -3.0151 -1.5505 0.3925 0
M  V30 50 H -3.3028 0.1074 0.9118 0
M  V30 51 H -3.1405 2.6641 -1.9339 0
M  V30 52 H -4.0305 1.9719 -0.5797 0
M  V30 53 H -2.6932 1.2892 -3.5001 0
M  V30 54 H -3.9669 -1.1708 -3.8508 0
M  V30 55 H -3.158 -2.1575 -2.6016 0
M  V30 56 H -5.8826 -1.7801 -2.3227 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 11 13
M  V30 28 1 16 17
M  V30 29 1 19 21
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 6 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 15 44
M  V30 48 1 16 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 25 54
M  V30 58 1 25 55
M  V30 59 1 26 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5754

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

>  <DRUGBANK_ID>
DB00741

$$$$
DB00694
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4194 2.1773 2.1773 0
M  V30 2 C 2.2161 1.0954 2.7207 0
M  V30 3 C 1.0715 0.2946 2.2259 0
M  V30 4 C 3.0637 0.5887 3.8347 0
M  V30 5 C 0.2896 0.7493 1.1461 0
M  V30 6 C 0.7508 -0.9137 2.8324 0
M  V30 7 C 4.1945 1.2945 4.3034 0
M  V30 8 C 2.7181 -0.6252 4.4352 0
M  V30 9 O 0.5445 1.9538 0.5321 0
M  V30 10 C -0.7958 -0.0013 0.6504 0
M  V30 11 C 1.5508 -1.3951 3.9713 0
M  V30 12 C -0.3409 -1.662 2.3603 0
M  V30 13 O 4.5096 2.4733 3.6846 0
M  V30 14 C 4.9445 0.764 5.3637 0
M  V30 15 C 3.4763 -1.1413 5.4945 0
M  V30 16 C -1.1065 -1.2312 1.2619 0
M  V30 17 C -1.5741 0.5048 -0.5501 0 CFG=1
M  V30 18 O 1.2378 -2.445 4.5273 0
M  V30 19 O -0.7223 -2.8414 2.9541 0
M  V30 20 C 5.6206 3.2211 4.1594 0
M  V30 21 C 4.5869 -0.4461 5.9569 0
M  V30 22 C -2.2811 -2.0785 0.8087 0
M  V30 23 O -0.7686 0.2592 -1.7048 0
M  V30 24 C -2.9456 -0.1613 -0.6962 0
M  V30 25 C -2.8862 -1.6815 -0.5414 0 CFG=1
M  V30 26 C -0.6435 1.3921 -2.5575 0 CFG=2
M  V30 27 O -2.0801 -2.2576 -1.584 0
M  V30 28 C -4.3037 -2.2597 -0.7402 0
M  V30 29 O -1.8099 1.5897 -3.3511 0
M  V30 30 C 0.6021 1.2269 -3.4267 0
M  V30 31 O -4.6156 -2.7762 -1.8201 0
M  V30 32 C -5.3083 -2.1659 0.3789 0
M  V30 33 C -2.0601 0.5251 -4.2814 0 CFG=2
M  V30 34 C 0.4239 0.0809 -4.4241 0 CFG=1
M  V30 35 C -0.8741 0.2732 -5.23 0 CFG=2
M  V30 36 C -3.3329 0.8853 -5.0398 0
M  V30 37 N 1.5948 0.0041 -5.3292 0
M  V30 38 O -0.6985 1.3629 -6.148 0
M  V30 39 H 1.3252 2.3677 0.9697 0
M  V30 40 H 5.822 1.2716 5.7538 0
M  V30 41 H 3.2056 -2.0871 5.9619 0
M  V30 42 H -1.7603 1.5789 -0.4148 0
M  V30 43 H -0.0964 -3.0425 3.6869 0
M  V30 44 H 5.476 3.5254 5.2012 0
M  V30 45 H 5.6944 4.1303 3.5549 0
M  V30 46 H 6.5537 2.6622 4.0344 0
M  V30 47 H 5.1773 -0.8466 6.7784 0
M  V30 48 H -1.9618 -3.1274 0.7518 0
M  V30 49 H -3.0299 -2.002 1.6054 0
M  V30 50 H -3.3755 0.0937 -1.6713 0
M  V30 51 H -3.6191 0.2553 0.0641 0
M  V30 52 H -0.4977 2.2979 -1.9574 0
M  V30 53 H -2.6843 -2.4457 -2.3311 0
M  V30 54 H 1.4768 1.0331 -2.7937 0
M  V30 55 H 0.7797 2.1654 -3.9679 0
M  V30 56 H -6.3124 -2.3337 -0.022 0
M  V30 57 H -5.098 -2.9309 1.1298 0
M  V30 58 H -5.2883 -1.1724 0.8315 0
M  V30 59 H -2.2547 -0.3909 -3.7123 0
M  V30 60 H 0.3555 -0.869 -3.8796 0
M  V30 61 H -1.0777 -0.6184 -5.8357 0
M  V30 62 H -3.2333 1.8478 -5.5531 0
M  V30 63 H -3.5896 0.1162 -5.7744 0
M  V30 64 H -4.1708 0.9919 -4.3418 0
M  V30 65 H 2.3802 -0.3752 -4.7968 0
M  V30 66 H 1.8862 0.9527 -5.572 0
M  V30 67 H 0.0746 1.1009 -6.6824 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 8 11
M  V30 39 1 12 16
M  V30 40 1 15 21
M  V30 41 1 24 25
M  V30 42 1 34 35
M  V30 43 1 9 39
M  V30 44 1 14 40
M  V30 45 1 15 41
M  V30 46 1 17 42
M  V30 47 1 19 43
M  V30 48 1 20 44
M  V30 49 1 20 45
M  V30 50 1 20 46
M  V30 51 1 21 47
M  V30 52 1 22 48
M  V30 53 1 22 49
M  V30 54 1 24 50
M  V30 55 1 24 51
M  V30 56 1 26 52
M  V30 57 1 27 53
M  V30 58 1 30 54
M  V30 59 1 30 55
M  V30 60 1 32 56
M  V30 61 1 32 57
M  V30 62 1 32 58
M  V30 63 1 33 59
M  V30 64 1 34 60
M  V30 65 1 35 61
M  V30 66 1 36 62
M  V30 67 1 36 63
M  V30 68 1 36 64
M  V30 69 1 37 65
M  V30 70 1 37 66
M  V30 71 1 38 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 17 25 26 33 34 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
30323

>  <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O

>  <DRUGBANK_ID>
DB00694

$$$$
DB00358
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 F 4.0052 2.6961 -1.4699 0
M  V30 2 C 3.9071 1.4107 -1.0209 0
M  V30 3 F 5.0771 1.1527 -0.3714 0
M  V30 4 F 3.9304 0.631 -2.143 0
M  V30 5 C 2.6575 1.1797 -0.1799 0
M  V30 6 N 2.7772 0.9205 1.1495 0
M  V30 7 C 1.415 1.2495 -0.7923 0
M  V30 8 C 1.6826 0.7289 1.9029 0
M  V30 9 C 0.2492 1.0492 -0.0379 0
M  V30 10 C 0.3759 0.784 1.3539 0
M  V30 11 C 1.8411 0.468 3.2638 0
M  V30 12 C -1.1031 1.1041 -0.7371 0 CFG=1
M  V30 13 C -0.7283 0.5774 2.2154 0
M  V30 14 C 0.7247 0.2623 4.0946 0
M  V30 15 C 3.2293 0.4065 3.8452 0
M  V30 16 O -1.0077 1.8636 -1.9518 0
M  V30 17 C -1.7153 -0.3003 -1.0427 0 CFG=1
M  V30 18 C -0.5563 0.3182 3.5713 0
M  V30 19 F 3.2203 0.1452 5.1895 0
M  V30 20 F 4.0037 -0.5761 3.3062 0
M  V30 21 F 3.9268 1.5703 3.7225 0
M  V30 22 N -3.0548 -0.1279 -1.666 0
M  V30 23 C -0.8315 -1.1586 -1.9697 0
M  V30 24 C -3.7143 -1.428 -1.8379 0
M  V30 25 C -1.4807 -2.5131 -2.2542 0
M  V30 26 C -2.9094 -2.3424 -2.7579 0
M  V30 27 H 1.3544 1.4577 -1.8594 0
M  V30 28 H -1.7891 1.676 -0.0996 0
M  V30 29 H -1.7501 0.6187 1.8453 0
M  V30 30 H 0.8582 0.06 5.1568 0
M  V30 31 H -1.9272 2.0889 -2.1803 0
M  V30 32 H -1.842 -0.8316 -0.0908 0
M  V30 33 H -1.4199 0.1632 4.2142 0
M  V30 34 H -2.9192 0.2692 -2.5981 0
M  V30 35 H -0.6521 -0.6368 -2.9184 0
M  V30 36 H 0.1474 -1.3363 -1.5115 0
M  V30 37 H -4.7079 -1.2632 -2.2691 0
M  V30 38 H -3.8705 -1.9023 -0.8615 0
M  V30 39 H -1.4889 -3.1108 -1.3342 0
M  V30 40 H -0.8867 -3.066 -2.9902 0
M  V30 41 H -2.8899 -1.9205 -3.7708 0
M  V30 42 H -3.3969 -3.3211 -2.8292 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 9 10
M  V30 27 2 14 18
M  V30 28 1 25 26
M  V30 29 1 7 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 22 34
M  V30 37 1 23 35
M  V30 38 1 23 36
M  V30 39 1 24 37
M  V30 40 1 24 38
M  V30 41 1 25 39
M  V30 42 1 25 40
M  V30 43 1 26 41
M  V30 44 1 26 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4046

>  <SMILES>
OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

>  <DRUGBANK_ID>
DB00358

$$$$
DB00872
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5243 0.4009 -3.2112 0
M  V30 2 C 0.4455 0.1623 -2.6736 0
M  V30 3 N -0.7194 -0.296 -3.316 0
M  V30 4 C 0.3828 0.3989 -1.219 0
M  V30 5 C -0.6776 -0.4438 -4.7457 0
M  V30 6 C -1.9557 -0.5906 -2.5642 0
M  V30 7 C 0.8785 -0.5697 -0.3458 0
M  V30 8 C -0.1411 1.5979 -0.7332 0
M  V30 9 C -0.9114 -1.6741 -5.4013 0
M  V30 10 C -0.2975 0.6686 -5.5158 0
M  V30 11 C -3.0082 -1.5139 -3.1862 0
M  V30 12 C 0.8133 -0.3515 1.033 0
M  V30 13 C -0.1952 1.8116 0.646 0
M  V30 14 C -1.4223 -2.8347 -4.7046 0
M  V30 15 C -0.7184 -1.7707 -6.7889 0
M  V30 16 C -0.1286 0.5636 -6.8983 0
M  V30 17 C -2.3778 -2.7394 -3.7221 0
M  V30 18 C 0.2664 0.8328 1.5375 0
M  V30 19 N -1.1426 -4.146 -4.9849 0
M  V30 20 C -0.3294 -0.6575 -7.5335 0
M  V30 21 N -2.6404 -4.0276 -3.3492 0
M  V30 22 N 0.1964 1.1263 2.9124 0
M  V30 23 C -1.8705 -4.8494 -4.1401 0
M  V30 24 C 0.3045 0.2277 3.9564 0
M  V30 25 C -1.9086 -6.3247 -4.0174 0
M  V30 26 O 0.3667 -0.9932 3.8625 0
M  V30 27 C 0.2618 0.8288 5.3214 0
M  V30 28 C 1.0224 1.956 5.7069 0
M  V30 29 C -0.5919 0.1965 6.2427 0
M  V30 30 C 1.9892 2.6327 4.8239 0
M  V30 31 C 0.865 2.4309 7.0254 0
M  V30 32 C -0.7248 0.688 7.5396 0
M  V30 33 C 1.8316 3.9898 4.4927 0
M  V30 34 C 3.0869 1.9418 4.2857 0
M  V30 35 C 0.0 1.8083 7.9292 0
M  V30 36 C 2.7324 4.6293 3.6378 0
M  V30 37 C 3.9856 2.5806 3.4285 0
M  V30 38 C 3.8068 3.9229 3.1038 0
M  V30 39 H -1.6677 -1.0363 -1.605 0
M  V30 40 H -2.4225 0.3744 -2.3314 0
M  V30 41 H 1.3157 -1.4868 -0.7332 0
M  V30 42 H -0.4935 2.3621 -1.4203 0
M  V30 43 H -0.0939 1.6222 -5.0348 0
M  V30 44 H -3.5269 -0.9892 -3.9984 0
M  V30 45 H -3.7687 -1.7591 -2.4359 0
M  V30 46 H 1.2156 -1.1144 1.6937 0
M  V30 47 H -0.6012 2.75 1.015 0
M  V30 48 H -0.8863 -2.721 -7.2924 0
M  V30 49 H 0.1846 1.4316 -7.4723 0
M  V30 50 H -0.1831 -0.7469 -8.6064 0
M  V30 51 H -3.2917 -4.3352 -2.6403 0
M  V30 52 H 0.0496 2.0986 3.1529 0
M  V30 53 H -1.2195 -6.7883 -4.7298 0
M  V30 54 H -1.6166 -6.6351 -3.0095 0
M  V30 55 H -2.9152 -6.7022 -4.2214 0
M  V30 56 H -1.1571 -0.6848 5.9437 0
M  V30 57 H 1.4438 3.2887 7.367 0
M  V30 58 H -1.3879 0.1925 8.2445 0
M  V30 59 H 0.9971 4.5603 4.8961 0
M  V30 60 H 3.248 0.8918 4.5253 0
M  V30 61 H -0.0931 2.1916 8.9427 0
M  V30 62 H 2.5959 5.6785 3.3885 0
M  V30 63 H 4.8236 2.0267 3.0125 0
M  V30 64 H 4.5071 4.4173 2.4352 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 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 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 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 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 2 36 38
M  V30 38 1 13 18
M  V30 39 2 14 17
M  V30 40 1 16 20
M  V30 41 1 21 23
M  V30 42 1 32 35
M  V30 43 1 37 38
M  V30 44 1 6 39
M  V30 45 1 6 40
M  V30 46 1 7 41
M  V30 47 1 8 42
M  V30 48 1 10 43
M  V30 49 1 11 44
M  V30 50 1 11 45
M  V30 51 1 12 46
M  V30 52 1 13 47
M  V30 53 1 15 48
M  V30 54 1 16 49
M  V30 55 1 20 50
M  V30 56 1 21 51
M  V30 57 1 22 52
M  V30 58 1 25 53
M  V30 59 1 25 54
M  V30 60 1 25 55
M  V30 61 1 29 56
M  V30 62 1 31 57
M  V30 63 1 32 58
M  V30 64 1 33 59
M  V30 65 1 34 60
M  V30 66 1 35 61
M  V30 67 1 36 62
M  V30 68 1 37 63
M  V30 69 1 38 64
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
151171

>  <SMILES>
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

>  <DRUGBANK_ID>
DB00872

$$$$
DB00446
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.0085 -3.1076 2.5346 0
M  V30 2 C -2.3903 -2.9551 3.2506 0
M  V30 3 Cl -1.4108 -4.3941 2.8978 0
M  V30 4 C -1.6816 -1.7245 2.6798 0
M  V30 5 O -1.1538 -0.8827 3.4076 0
M  V30 6 N -1.626 -1.6336 1.3077 0
M  V30 7 C -1.0956 -0.4979 0.5167 0 CFG=1
M  V30 8 C 0.3587 -0.0796 0.9055 0 CFG=2
M  V30 9 C -1.2084 -0.8992 -0.9709 0
M  V30 10 O 0.3646 0.728 2.0866 0
M  V30 11 C 1.0798 0.7415 -0.1486 0
M  V30 12 O -2.5057 -1.4549 -1.2174 0
M  V30 13 C 2.142 0.1808 -0.8768 0
M  V30 14 C 0.6951 2.0673 -0.4177 0
M  V30 15 C 2.8038 0.9242 -1.858 0
M  V30 16 C 1.3507 2.8184 -1.3959 0
M  V30 17 C 2.4043 2.242 -2.1141 0
M  V30 18 N 3.097 3.0247 -3.1448 0 CHG=1
M  V30 19 O 4.0257 2.4776 -3.7568 0
M  V30 20 O 2.707 4.183 -3.3502 0 CHG=-1
M  V30 21 H -2.4961 -2.8535 4.3342 0
M  V30 22 H -2.2254 -2.2644 0.7752 0
M  V30 23 H -1.7863 0.3298 0.7223 0
M  V30 24 H 0.9484 -0.976 1.1342 0
M  V30 25 H -0.4708 -1.667 -1.2271 0
M  V30 26 H -1.0815 -0.0366 -1.6311 0
M  V30 27 H -0.1269 0.2276 2.7735 0
M  V30 28 H -2.5768 -1.5942 -2.1792 0
M  V30 29 H 2.4695 -0.8382 -0.6774 0
M  V30 30 H -0.1097 2.526 0.1561 0
M  V30 31 H 3.6271 0.4673 -2.4034 0
M  V30 32 H 1.036 3.8446 -1.5747 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 16 17
M  V30 21 1 2 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 9 26
M  V30 27 1 10 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 32 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5959

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

>  <DRUGBANK_ID>
DB00446

$$$$
DB00696
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8889 -5.8296 -4.1266 0
M  V30 2 C 0.8537 -5.187 -3.077 0
M  V30 3 N 1.7731 -5.3903 -2.0689 0
M  V30 4 C -0.1546 -4.0189 -2.8828 0 CFG=1
M  V30 5 C 1.7293 -4.7385 -0.7556 0 CFG=2
M  V30 6 C 2.9388 -6.2401 -2.2056 0
M  V30 7 N -0.1295 -3.4462 -1.536 0
M  V30 8 C 0.1428 -2.9588 -3.9732 0
M  V30 9 C 1.0751 -3.3441 -0.7952 0 CFG=1
M  V30 10 C 3.1809 -4.8095 -0.2896 0
M  V30 11 C 3.6275 -6.1641 -0.8456 0
M  V30 12 C -1.2134 -3.1339 -0.7597 0
M  V30 13 C -0.5284 -1.6131 -3.7832 0
M  V30 14 O 0.7223 -2.9102 0.508 0
M  V30 15 O 1.8947 -2.3847 -1.4114 0
M  V30 16 O -2.3883 -3.2329 -1.0723 0
M  V30 17 C -0.6396 -2.4662 0.4901 0 CFG=1
M  V30 18 C -1.9214 -1.5046 -3.6874 0
M  V30 19 C 0.2441 -0.4442 -3.7058 0
M  V30 20 N -0.6814 -1.0339 0.247 0
M  V30 21 C -1.3788 -2.9138 1.7393 0
M  V30 22 C -2.5246 -0.2632 -3.4747 0
M  V30 23 C -0.3605 0.797 -3.4989 0
M  V30 24 C -0.1993 -0.0922 1.1281 0
M  V30 25 C -1.7448 0.8866 -3.3767 0
M  V30 26 O 0.3378 -0.3912 2.1894 0
M  V30 27 C -0.363 1.3542 0.6318 0 CFG=2
M  V30 28 C 0.4728 2.328 1.4178 0
M  V30 29 C -1.8438 1.7917 0.5461 0
M  V30 30 C -0.0848 3.3144 2.1413 0
M  V30 31 N -2.4371 2.3718 1.7633 0
M  V30 32 C 0.7296 4.4005 2.7255 0
M  V30 33 C -1.6161 3.4864 2.3035 0 CFG=2
M  V30 34 C -2.6645 1.3526 2.7913 0
M  V30 35 C 0.0694 5.6409 2.7246 0
M  V30 36 C 2.0321 4.3565 3.2252 0
M  V30 37 C -2.1159 4.8717 1.7479 0
M  V30 38 C 0.6771 6.7896 3.198 0
M  V30 39 C -1.2403 5.9614 2.2864 0
M  V30 40 C 2.6405 5.5244 3.7085 0
M  V30 41 N -0.2467 7.8013 3.0424 0
M  V30 42 C 1.9793 6.7667 3.7042 0
M  V30 43 C -1.4133 7.3104 2.49 0
M  V30 44 H -1.1594 -4.4278 -3.0453 0
M  V30 45 H 1.122 -5.3982 -0.1185 0
M  V30 46 H 3.5679 -5.8283 -3.0019 0
M  V30 47 H 2.6425 -7.2571 -2.4787 0
M  V30 48 H -0.1491 -3.353 -4.9557 0
M  V30 49 H 1.229 -2.8071 -4.0373 0
M  V30 50 H 3.2773 -4.749 0.798 0
M  V30 51 H 3.7875 -4.014 -0.7375 0
M  V30 52 H 4.7144 -6.257 -0.9197 0
M  V30 53 H 3.2601 -6.9679 -0.1961 0
M  V30 54 H 1.3191 -1.6097 -1.4997 0
M  V30 55 H -2.5525 -2.3889 -3.7615 0
M  V30 56 H 1.3268 -0.4908 -3.8123 0
M  V30 57 H -1.1544 -0.7257 -0.5967 0
M  V30 58 H -2.4086 -2.5411 1.7524 0
M  V30 59 H -1.4133 -4.008 1.7967 0
M  V30 60 H -0.8773 -2.574 2.6508 0
M  V30 61 H -3.6075 -0.1965 -3.3954 0
M  V30 62 H 0.2487 1.6965 -3.4484 0
M  V30 63 H -2.2187 1.8539 -3.2276 0
M  V30 64 H 0.0335 1.3628 -0.3934 0
M  V30 65 H 1.5503 2.2456 1.3097 0
M  V30 66 H -1.9213 2.5537 -0.2421 0
M  V30 67 H -2.4786 0.9696 0.193 0
M  V30 68 H -1.8005 3.5331 3.3895 0
M  V30 69 H -1.7384 0.9684 3.229 0
M  V30 70 H -3.272 1.7687 3.6033 0
M  V30 71 H -3.2335 0.5092 2.3845 0
M  V30 72 H 2.5778 3.4175 3.2517 0
M  V30 73 H -3.1567 5.0407 2.0483 0
M  V30 74 H -2.0716 4.8851 0.6521 0
M  V30 75 H 3.6551 5.4684 4.0986 0
M  V30 76 H -0.0896 8.7652 3.3013 0
M  V30 77 H 2.4646 7.6607 4.08 0
M  V30 78 H -2.2522 7.9669 2.3023 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 2 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 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 2 38 42
M  V30 42 2 39 43
M  V30 43 1 7 9
M  V30 44 1 10 11
M  V30 45 1 14 17
M  V30 46 1 23 25
M  V30 47 1 31 33
M  V30 48 1 37 39
M  V30 49 1 40 42
M  V30 50 1 41 43
M  V30 51 1 4 44
M  V30 52 1 5 45
M  V30 53 1 6 46
M  V30 54 1 6 47
M  V30 55 1 8 48
M  V30 56 1 8 49
M  V30 57 1 10 50
M  V30 58 1 10 51
M  V30 59 1 11 52
M  V30 60 1 11 53
M  V30 61 1 15 54
M  V30 62 1 18 55
M  V30 63 1 19 56
M  V30 64 1 20 57
M  V30 65 1 21 58
M  V30 66 1 21 59
M  V30 67 1 21 60
M  V30 68 1 22 61
M  V30 69 1 23 62
M  V30 70 1 25 63
M  V30 71 1 27 64
M  V30 72 1 28 65
M  V30 73 1 29 66
M  V30 74 1 29 67
M  V30 75 1 33 68
M  V30 76 1 34 69
M  V30 77 1 34 70
M  V30 78 1 34 71
M  V30 79 1 36 72
M  V30 80 1 37 73
M  V30 81 1 37 74
M  V30 82 1 40 75
M  V30 83 1 41 76
M  V30 84 1 42 77
M  V30 85 1 43 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 5 9 17 27 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8223

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O

>  <DRUGBANK_ID>
DB00696

$$$$
DB00635
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.916 -3.7271 -4.6199 0
M  V30 2 C 2.4628 -3.2968 -3.5674 0
M  V30 3 C 3.1632 -2.2467 -2.8015 0
M  V30 4 C 1.1863 -3.789 -3.0207 0
M  V30 5 C 2.6829 -1.7716 -1.638 0
M  V30 6 C 0.706 -3.3199 -1.8616 0
M  V30 7 C 1.3832 -2.2734 -0.9809 0 CFG=2
M  V30 8 C 3.3971 -0.6448 -0.9342 0
M  V30 9 C 0.453 -1.0283 -0.7876 0 CFG=1
M  V30 10 C 1.7443 -2.9704 0.3501 0
M  V30 11 C 2.4612 0.5465 -0.7577 0
M  V30 12 C -0.9078 -1.3022 -0.1179 0
M  V30 13 C 1.161 0.1478 -0.0417 0 CFG=1
M  V30 14 O -1.2914 -2.4174 0.2269 0
M  V30 15 C -1.8338 -0.1024 0.0479 0
M  V30 16 C 0.1906 1.336 0.0588 0 CFG=1
M  V30 17 C -1.113 1.0016 0.83 0 CFG=1
M  V30 18 C 0.6875 2.6097 0.7322 0
M  V30 19 C -1.7891 2.41 0.848 0 CFG=1
M  V30 20 C -0.8552 0.4964 2.2774 0
M  V30 21 C -0.5941 3.3695 1.1209 0
M  V30 22 O -2.2748 2.7676 -0.4492 0
M  V30 23 C -2.8878 2.584 1.9254 0
M  V30 24 O -2.6414 2.9044 3.0925 0
M  V30 25 C -4.3276 2.3166 1.5065 0
M  V30 26 O -5.1873 2.1798 2.6269 0
M  V30 27 H 4.0754 -1.8776 -3.2566 0
M  V30 28 H 0.6745 -4.55 -3.5972 0
M  V30 29 H -0.2282 -3.7477 -1.5005 0
M  V30 30 H 3.7633 -0.9866 0.0403 0
M  V30 31 H 4.2812 -0.3192 -1.4958 0
M  V30 32 H 0.1883 -0.6692 -1.7959 0
M  V30 33 H 0.8786 -3.454 0.8142 0
M  V30 34 H 2.4949 -3.7556 0.1919 0
M  V30 35 H 2.1576 -2.2789 1.0904 0
M  V30 36 H 2.9844 1.3222 -0.1867 0
M  V30 37 H 2.2284 0.9787 -1.7397 0
M  V30 38 H 1.4327 -0.1708 0.9706 0
M  V30 39 H -2.7431 -0.4214 0.5689 0
M  V30 40 H -2.1245 0.2119 -0.9597 0
M  V30 41 H -0.0725 1.6135 -0.9746 0
M  V30 42 H 1.3128 3.2085 0.0619 0
M  V30 43 H 1.2828 2.3862 1.6247 0
M  V30 44 H -1.8015 0.2639 2.7794 0
M  V30 45 H -0.3303 1.2333 2.8928 0
M  V30 46 H -0.2626 -0.4226 2.3047 0
M  V30 47 H -0.5162 3.6744 2.1699 0
M  V30 48 H -0.6783 4.2862 0.5251 0
M  V30 49 H -2.9342 2.1253 -0.7581 0
M  V30 50 H -4.6805 3.1514 0.8954 0
M  V30 51 H -4.3797 1.389 0.9328 0
M  V30 52 H -4.7924 2.7164 3.3442 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 11 13
M  V30 28 1 16 17
M  V30 29 1 19 21
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 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 13 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 16 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 22 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 55 1 26 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5865

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

>  <DRUGBANK_ID>
DB00635

$$$$
DB00491
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 -2.5903 2.4332 0.3921 0
M  V30 2 C -1.8387 1.206 0.3837 0 CFG=1
M  V30 3 C -1.1858 0.9954 -0.9812 0 CFG=2
M  V30 4 C -0.7725 1.2638 1.4696 0 CFG=1
M  V30 5 O -2.2404 0.9507 -1.9575 0
M  V30 6 C -0.3374 -0.3061 -0.9703 0 CFG=2
M  V30 7 O -1.4121 1.3724 2.7473 0
M  V30 8 C 0.109 0.0088 1.4177 0
M  V30 9 N 0.7216 -0.2181 0.0872 0
M  V30 10 C 0.1811 -0.5874 -2.4073 0
M  V30 11 C 1.598 -1.4156 0.0985 0
M  V30 12 O 0.9056 0.5198 -2.9333 0
M  V30 13 C 2.6797 -1.4565 1.196 0
M  V30 14 O 2.1563 -2.0104 2.3997 0
M  V30 15 H -3.1178 2.4009 -0.431 0
M  V30 16 H -2.5673 0.4133 0.5957 0
M  V30 17 H -0.5687 1.8707 -1.224 0
M  V30 18 H -0.1563 2.1636 1.3499 0
M  V30 19 H -1.8231 1.1918 -2.8065 0
M  V30 20 H -1.0002 -1.1495 -0.7258 0
M  V30 21 H -2.0765 2.0812 2.6319 0
M  V30 22 H -0.4755 -0.8671 1.7308 0
M  V30 23 H 0.8826 0.1518 2.1803 0
M  V30 24 H 0.8091 -1.4817 -2.451 0
M  V30 25 H -0.6632 -0.7773 -3.0793 0
M  V30 26 H 2.1512 -1.4308 -0.8458 0
M  V30 27 H 0.988 -2.3257 0.1577 0
M  V30 28 H 1.3975 0.1988 -3.7086 0
M  V30 29 H 3.5026 -2.1028 0.8729 0
M  V30 30 H 3.0874 -0.4595 1.3952 0
M  V30 31 H 2.8333 -1.8848 3.0866 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 11 13
M  V30 13 1 13 14
M  V30 14 1 8 9
M  V30 15 1 1 15
M  V30 16 1 2 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 8 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 13 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441314

>  <SMILES>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

>  <DRUGBANK_ID>
DB00491

$$$$
DB00690
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.9871 1.0441 2.8129 0
M  V30 2 C -3.4456 0.3925 2.418 0
M  V30 3 C -3.2827 -0.3335 1.2423 0
M  V30 4 C -2.3731 0.5812 3.283 0
M  V30 5 C -2.023 -0.8619 0.9146 0
M  V30 6 C -1.1237 0.0409 2.9681 0
M  V30 7 C -1.9079 -1.665 -0.3356 0
M  V30 8 C -0.9286 -0.6782 1.7782 0
M  V30 9 N -1.3524 -2.8318 -0.3883 0
M  V30 10 C -2.4816 -1.119 -1.6003 0
M  V30 11 N 0.3588 -1.2181 1.5081 0
M  V30 12 C -0.7053 -3.3534 0.8224 0
M  V30 13 C -2.4079 0.2409 -1.9111 0
M  V30 14 C -3.0743 -1.9986 -2.5152 0
M  V30 15 C 0.5553 -2.5331 1.0789 0
M  V30 16 C 1.5203 -0.3192 1.5406 0
M  V30 17 F -1.8035 1.1084 -1.0855 0
M  V30 18 C -2.944 0.7293 -3.1006 0
M  V30 19 C -3.6123 -1.511 -3.7089 0
M  V30 20 O 1.6763 -3.011 0.8929 0
M  V30 21 C 1.8405 0.2371 0.1355 0
M  V30 22 C -3.5511 -0.1474 -3.9994 0
M  V30 23 N 2.8929 1.2802 0.1718 0
M  V30 24 C 2.2968 2.589 0.5052 0
M  V30 25 C 3.6054 1.3422 -1.1188 0
M  V30 26 C 3.3324 3.5648 1.0552 0
M  V30 27 C 4.6249 0.2152 -1.2594 0
M  V30 28 H -4.139 -0.4971 0.5928 0
M  V30 29 H -2.5024 1.1355 4.2096 0
M  V30 30 H -0.3104 0.1705 3.6791 0
M  V30 31 H -1.3691 -3.3645 1.6937 0
M  V30 32 H -0.4072 -4.3913 0.6392 0
M  V30 33 H -3.1163 -3.0649 -2.3019 0
M  V30 34 H 2.3886 -0.8786 1.9105 0
M  V30 35 H 1.3497 0.4916 2.2537 0
M  V30 36 H -2.8766 1.7898 -3.324 0
M  V30 37 H -4.0728 -2.1984 -4.4152 0
M  V30 38 H 2.152 -0.6141 -0.4801 0
M  V30 39 H 0.9319 0.626 -0.3439 0
M  V30 40 H -3.9664 0.2289 -4.9314 0
M  V30 41 H 1.786 3.0252 -0.3626 0
M  V30 42 H 1.5357 2.4747 1.2861 0
M  V30 43 H 2.9024 1.3281 -1.9613 0
M  V30 44 H 4.1705 2.2768 -1.2032 0
M  V30 45 H 2.8379 4.4856 1.3825 0
M  V30 46 H 4.0806 3.8429 0.308 0
M  V30 47 H 3.8513 3.1392 1.9207 0
M  V30 48 H 5.1961 0.3447 -2.1847 0
M  V30 49 H 4.1547 -0.771 -1.2998 0
M  V30 50 H 5.3348 0.2234 -0.4253 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 6 8
M  V30 28 1 12 15
M  V30 29 1 19 22
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 25 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 52 1 27 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3393

>  <SMILES>
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

>  <DRUGBANK_ID>
DB00690

$$$$
DB00782
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6654 2.5387 0.2377 0
M  V30 2 C 1.6773 1.5536 -0.4912 0
M  V30 3 O 0.6721 0.6268 -0.5211 0
M  V30 4 C 2.814 1.193 -1.4433 0
M  V30 5 C -0.4055 0.8895 0.3887 0
M  V30 6 C 3.5174 -0.0569 -0.9688 0
M  V30 7 C 2.3092 1.0555 -2.8607 0
M  V30 8 C -1.3979 -0.2669 0.2682 0
M  V30 9 C 3.3233 -1.2614 -1.6507 0
M  V30 10 C 4.3342 -0.0385 0.1725 0
M  V30 11 C 2.1876 -0.2145 -3.4319 0
M  V30 12 C 1.9234 2.1819 -3.6039 0
M  V30 13 N -2.4335 -0.4179 1.4299 0 CHG=1
M  V30 14 O 2.5488 -1.3701 -2.781 0
M  V30 15 C 3.9222 -2.436 -1.1937 0
M  V30 16 C 4.9397 -1.2125 0.6222 0
M  V30 17 C 1.6742 -0.3629 -4.7209 0
M  V30 18 C 1.419 2.0317 -4.8963 0
M  V30 19 C -3.4573 0.7958 1.5114 0
M  V30 20 C -1.7062 -0.6612 2.8203 0
M  V30 21 C -3.2642 -1.6815 1.0637 0
M  V30 22 C 4.7317 -2.411 -0.0583 0
M  V30 23 C 1.2916 0.7603 -5.4535 0
M  V30 24 C -2.918 2.0142 2.2671 0
M  V30 25 C -3.9751 1.222 0.1328 0
M  V30 26 C -0.6078 -1.7307 2.7482 0
M  V30 27 C -2.6997 -1.0267 3.9302 0
M  V30 28 H 3.5432 2.0144 -1.4308 0
M  V30 29 H -0.8797 1.8311 0.0978 0
M  V30 30 H 0.0025 0.9694 1.3995 0
M  V30 31 H -0.8636 -1.2212 0.1906 0
M  V30 32 H -1.9562 -0.1834 -0.6713 0
M  V30 33 H 4.5094 0.8892 0.7149 0
M  V30 34 H 2.0183 3.1828 -3.1861 0
M  V30 35 H 3.7735 -3.3685 -1.7321 0
M  V30 36 H 5.5821 -1.1922 1.5001 0
M  V30 37 H 1.5874 -1.3523 -5.1625 0
M  V30 38 H 1.1312 2.9076 -5.474 0
M  V30 39 H -4.314 0.4117 2.0777 0
M  V30 40 H -1.2208 0.2839 3.0771 0
M  V30 41 H -4.0868 -1.787 1.7745 0
M  V30 42 H -2.6129 -2.5567 1.0875 0
M  V30 43 H -3.661 -1.5618 0.0529 0
M  V30 44 H 5.2117 -3.3236 0.2871 0
M  V30 45 H 0.9061 0.645 -6.4638 0
M  V30 46 H -1.9991 2.4153 1.8402 0
M  V30 47 H -3.6582 2.8231 2.2449 0
M  V30 48 H -2.7415 1.802 3.3248 0
M  V30 49 H -4.3908 0.388 -0.4372 0
M  V30 50 H -3.2006 1.7059 -0.4692 0
M  V30 51 H -4.784 1.9529 0.2509 0
M  V30 52 H -0.9893 -2.7104 2.45 0
M  V30 53 H -0.1481 -1.856 3.7359 0
M  V30 54 H 0.2028 -1.4491 2.0712 0
M  V30 55 H -3.5214 -0.3128 4.0191 0
M  V30 56 H -2.185 -1.0371 4.8981 0
M  V30 57 H -3.1244 -2.0255 3.7883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 15 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 11 14
M  V30 28 1 16 22
M  V30 29 1 18 23
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 10 33
M  V30 36 1 12 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 25 51
M  V30 54 1 26 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 27 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4934

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

>  <DRUGBANK_ID>
DB00782

$$$$
DB00496
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9226 -1.9226 0.5604 0
M  V30 2 C 1.4101 -2.6599 -0.2825 0
M  V30 3 N 2.2508 -3.4977 -0.963 0
M  V30 4 C -0.1228 -2.6374 -0.6785 0
M  V30 5 C -1.0776 -2.6233 0.5647 0
M  V30 6 C -0.4792 -3.9213 -1.5038 0
M  V30 7 C -0.3419 -1.2853 -1.4731 0 CFG=1
M  V30 8 C -2.4707 -2.4944 0.3693 0
M  V30 9 C -0.6245 -2.7782 1.8864 0
M  V30 10 C -0.8919 -3.8964 -2.8461 0
M  V30 11 C -0.3928 -5.1856 -0.876 0
M  V30 12 C -0.289 -0.0097 -0.6058 0
M  V30 13 C 0.6461 -0.9848 -2.6217 0
M  V30 14 C -3.3611 -2.4899 1.4456 0
M  V30 15 C -1.5176 -2.7721 2.9632 0
M  V30 16 C -1.1854 -5.0788 -3.5341 0
M  V30 17 C -0.6869 -6.3643 -1.5642 0
M  V30 18 N 0.1807 1.0214 -1.541 0
M  V30 19 C 1.2566 0.366 -2.2857 0
M  V30 20 C -2.8833 -2.6246 2.7439 0
M  V30 21 C -1.0804 -6.3104 -2.8957 0
M  V30 22 C 0.6616 2.2351 -0.8642 0
M  V30 23 C -0.4667 3.0127 -0.1679 0
M  V30 24 C 0.0418 4.2964 0.4487 0
M  V30 25 C 0.5809 4.2897 1.7457 0
M  V30 26 C -0.0045 5.502 -0.2849 0
M  V30 27 C 1.059 5.4786 2.2678 0
M  V30 28 C 0.473 6.695 0.2636 0
M  V30 29 C 1.0032 6.653 1.5351 0
M  V30 30 C 1.6108 5.7677 3.6094 0
M  V30 31 O 1.5029 7.7421 2.2013 0
M  V30 32 C 2.1828 7.1601 3.3386 0
M  V30 33 H 1.9446 -4.1323 -1.6892 0
M  V30 34 H 3.2297 -3.4885 -0.7107 0
M  V30 35 H -1.3441 -1.3028 -1.9263 0
M  V30 36 H -2.8826 -2.4065 -0.6342 0
M  V30 37 H 0.4295 -2.9064 2.1184 0
M  V30 38 H -1.0087 -2.9673 -3.3944 0
M  V30 39 H -0.0944 -5.2617 0.169 0
M  V30 40 H -1.2844 0.2369 -0.2217 0
M  V30 41 H 0.3902 -0.106 0.2458 0
M  V30 42 H 0.0868 -0.9017 -3.5627 0
M  V30 43 H 1.4137 -1.7453 -2.7777 0
M  V30 44 H -4.4281 -2.3862 1.2663 0
M  V30 45 H -1.1403 -2.8845 3.9767 0
M  V30 46 H -1.5056 -5.034 -4.5726 0
M  V30 47 H -0.6152 -7.322 -1.0549 0
M  V30 48 H 1.5285 0.9185 -3.1907 0
M  V30 49 H 2.1564 0.23 -1.6722 0
M  V30 50 H -3.5735 -2.6212 3.583 0
M  V30 51 H -1.3158 -7.2254 -3.4328 0
M  V30 52 H 1.118 2.8934 -1.6155 0
M  V30 53 H 1.4527 1.9932 -0.1414 0
M  V30 54 H -1.2647 3.2442 -0.8851 0
M  V30 55 H -0.9325 2.4073 0.6192 0
M  V30 56 H 0.6171 3.375 2.3302 0
M  V30 57 H -0.4193 5.5115 -1.2909 0
M  V30 58 H 0.4337 7.6247 -0.292 0
M  V30 59 H 0.8057 5.8088 4.35 0
M  V30 60 H 2.3834 5.0655 3.9323 0
M  V30 61 H 2.0662 7.8186 4.2057 0
M  V30 62 H 3.2521 7.1072 3.0966 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 22 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 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 15 20
M  V30 33 1 17 21
M  V30 34 1 18 19
M  V30 35 1 28 29
M  V30 36 1 31 32
M  V30 37 1 3 33
M  V30 38 1 3 34
M  V30 39 1 7 35
M  V30 40 1 8 36
M  V30 41 1 9 37
M  V30 42 1 10 38
M  V30 43 1 11 39
M  V30 44 1 12 40
M  V30 45 1 12 41
M  V30 46 1 13 42
M  V30 47 1 13 43
M  V30 48 1 14 44
M  V30 49 1 15 45
M  V30 50 1 16 46
M  V30 51 1 17 47
M  V30 52 1 19 48
M  V30 53 1 19 49
M  V30 54 1 20 50
M  V30 55 1 21 51
M  V30 56 1 22 52
M  V30 57 1 22 53
M  V30 58 1 23 54
M  V30 59 1 23 55
M  V30 60 1 25 56
M  V30 61 1 26 57
M  V30 62 1 28 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 32 61
M  V30 66 1 32 62
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>
444031

>  <SMILES>
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00496

$$$$
DB00370
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.2825 -1.1221 -2.5662 0
M  V30 2 C 0.4768 -1.0665 -1.4724 0
M  V30 3 C 0.9143 -1.8253 -3.6566 0
M  V30 4 N 0.9656 -0.341 -0.4 0
M  V30 5 C -0.7577 -1.7369 -1.4977 0
M  V30 6 C -0.2642 -2.5209 -3.7472 0
M  V30 7 C 0.402 -0.3844 0.9608 0 CFG=2
M  V30 8 C 1.966 0.6941 -0.6933 0
M  V30 9 C -1.1064 -2.4755 -2.6508 0
M  V30 10 C -1.7534 -1.7588 -0.3639 0
M  V30 11 C -0.9869 0.2446 0.982 0
M  V30 12 C 1.4245 0.0819 2.0677 0
M  V30 13 C 3.025 0.7858 0.4187 0
M  V30 14 C -2.0242 -0.4253 0.2946 0
M  V30 15 C -1.2984 1.4406 1.6435 0
M  V30 16 N 2.4834 1.0673 1.7581 0
M  V30 17 C -3.3169 0.1235 0.2558 0
M  V30 18 C -2.5883 1.9766 1.603 0
M  V30 19 C 2.0509 2.4518 1.8805 0
M  V30 20 C -3.5953 1.3227 0.9041 0
M  V30 21 H 1.6254 -1.8099 -4.4764 0
M  V30 22 H -0.5216 -3.0776 -4.6394 0
M  V30 23 H 0.2606 -1.4419 1.2252 0
M  V30 24 H 2.5207 0.5167 -1.6213 0
M  V30 25 H 1.4546 1.6547 -0.826 0
M  V30 26 H -2.0492 -3.0163 -2.695 0
M  V30 27 H -2.7107 -2.1528 -0.7316 0
M  V30 28 H -1.4317 -2.4887 0.3895 0
M  V30 29 H 0.9061 0.3499 2.997 0
M  V30 30 H 1.9845 -0.8252 2.3416 0
M  V30 31 H 3.5718 -0.1653 0.4649 0
M  V30 32 H 3.773 1.5428 0.1521 0
M  V30 33 H -0.5531 1.9824 2.2122 0
M  V30 34 H -4.1166 -0.384 -0.2784 0
M  V30 35 H -2.8039 2.9088 2.1189 0
M  V30 36 H 1.6677 2.6474 2.8879 0
M  V30 37 H 1.2847 2.7355 1.1542 0
M  V30 38 H 2.9036 3.1265 1.7428 0
M  V30 39 H -4.5969 1.7421 0.8695 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 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 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 6 9
M  V30 21 2 11 14
M  V30 22 1 13 16
M  V30 23 1 18 20
M  V30 24 1 3 21
M  V30 25 1 6 22
M  V30 26 1 7 23
M  V30 27 1 8 24
M  V30 28 1 8 25
M  V30 29 1 9 26
M  V30 30 1 10 27
M  V30 31 1 10 28
M  V30 32 1 12 29
M  V30 33 1 12 30
M  V30 34 1 13 31
M  V30 35 1 13 32
M  V30 36 1 15 33
M  V30 37 1 17 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 19 37
M  V30 41 1 19 38
M  V30 42 1 20 39
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>
4205

>  <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1

>  <DRUGBANK_ID>
DB00370

$$$$
DB00318
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1889 0.405 -1.1345 0
M  V30 2 C 1.61 -0.6715 -0.5029 0
M  V30 3 C 1.0963 1.3851 -1.2378 0 CFG=2
M  V30 4 C 2.0999 -1.9651 -0.4732 0
M  V30 5 C 0.3911 -0.3474 0.0575 0
M  V30 6 C 0.1213 1.1227 -0.0709 0 CFG=2
M  V30 7 C 0.4541 1.3272 -2.6576 0 CFG=1
M  V30 8 O 3.3197 -2.1708 -1.0482 0
M  V30 9 C 1.2816 -2.9419 0.112 0
M  V30 10 C -0.4676 -1.3045 0.5664 0
M  V30 11 C -1.3781 1.325 -0.3202 0 CFG=1
M  V30 12 C 0.5462 1.8341 1.2381 0
M  V30 13 O 1.2212 0.5411 -3.5685 0
M  V30 14 C -0.968 0.8508 -2.7313 0
M  V30 15 C 3.837 -3.4929 -1.0 0
M  V30 16 C -0.0015 -2.6188 0.6078 0
M  V30 17 C -1.8796 -0.9072 0.9086 0
M  V30 18 C -1.8102 0.8523 -1.6865 0
M  V30 19 C -2.1106 0.638 0.8861 0 CFG=1
M  V30 20 C -0.6499 2.217 2.1254 0
M  V30 21 N -1.6555 1.1593 2.2044 0
M  V30 22 C -2.7765 1.5501 3.0548 0
M  V30 23 H 1.5663 2.3712 -1.1361 0
M  V30 24 H 0.454 2.3458 -3.0652 0
M  V30 25 H 1.5914 -3.9806 0.165 0
M  V30 26 H -1.6194 2.3976 -0.3053 0
M  V30 27 H 1.2434 1.2176 1.821 0
M  V30 28 H 1.0802 2.7642 1.0062 0
M  V30 29 H 1.8616 0.0389 -3.0263 0
M  V30 30 H -1.3249 0.5337 -3.7083 0
M  V30 31 H 3.9714 -3.8282 0.0337 0
M  V30 32 H 4.8215 -3.4846 -1.4775 0
M  V30 33 H 3.2012 -4.1857 -1.5608 0
M  V30 34 H -0.6354 -3.4109 0.9999 0
M  V30 35 H -2.1602 -1.3264 1.883 0
M  V30 36 H -2.5437 -1.3646 0.1636 0
M  V30 37 H -2.8425 0.5427 -1.8284 0
M  V30 38 H -3.189 0.8135 0.769 0
M  V30 39 H -0.2673 2.4441 3.1283 0
M  V30 40 H -1.0976 3.1472 1.7508 0
M  V30 41 H -2.4257 1.8282 4.0547 0
M  V30 42 H -3.3313 2.3971 2.6357 0
M  V30 43 H -3.4704 0.7128 3.1886 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 5 6
M  V30 23 1 10 16
M  V30 24 2 14 18
M  V30 25 1 17 19
M  V30 26 1 20 21
M  V30 27 1 3 23
M  V30 28 1 7 24
M  V30 29 1 9 25
M  V30 30 1 11 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 14 30
M  V30 35 1 15 31
M  V30 36 1 15 32
M  V30 37 1 15 33
M  V30 38 1 16 34
M  V30 39 1 17 35
M  V30 40 1 17 36
M  V30 41 1 18 37
M  V30 42 1 19 38
M  V30 43 1 20 39
M  V30 44 1 20 40
M  V30 45 1 22 41
M  V30 46 1 22 42
M  V30 47 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284371

>  <SMILES>
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC

>  <DRUGBANK_ID>
DB00318

$$$$
DB00836
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 Cl -4.4953 6.5876 -2.888 0
M  V30 2 C -4.0648 4.9267 -3.0065 0
M  V30 3 C -4.9771 3.9457 -2.6403 0
M  V30 4 C -2.808 4.5674 -3.4801 0
M  V30 5 C -4.6197 2.5976 -2.7383 0
M  V30 6 C -2.4549 3.2153 -3.5783 0
M  V30 7 C -3.3427 2.1983 -3.1888 0
M  V30 8 C -3.0103 0.7032 -3.2717 0
M  V30 9 O -3.9887 0.1684 -4.1829 0
M  V30 10 C -1.6211 0.332 -3.8252 0
M  V30 11 C -3.1883 -0.0089 -1.9159 0
M  V30 12 C -0.4963 0.5433 -2.8094 0
M  V30 13 C -2.0315 0.28 -0.9621 0
M  V30 14 N -0.7599 -0.1716 -1.5484 0
M  V30 15 C 0.3779 0.0351 -0.6219 0
M  V30 16 C 0.3566 -0.9668 0.5539 0
M  V30 17 C 1.6564 -0.9506 1.4495 0
M  V30 18 C 1.6098 -1.9494 2.6447 0
M  V30 19 C 2.909 -1.3908 0.6046 0
M  V30 20 C 1.7422 0.5602 1.9448 0
M  V30 21 C 0.749 -3.0625 2.6676 0
M  V30 22 C 2.4968 -1.7904 3.7305 0
M  V30 23 C 4.1916 -0.8588 0.8442 0
M  V30 24 C 2.8188 -2.4217 -0.3544 0
M  V30 25 O 2.4721 1.3635 1.3443 0
M  V30 26 N 0.9469 1.0461 2.9873 0
M  V30 27 C 0.7481 -3.9522 3.7465 0
M  V30 28 C 2.4943 -2.6806 4.8068 0
M  V30 29 C 5.3104 -1.2875 0.1223 0
M  V30 30 C 3.9377 -2.8514 -1.0758 0
M  V30 31 C -0.1049 0.3424 3.7099 0
M  V30 32 C 1.1635 2.4167 3.4361 0
M  V30 33 C 1.6163 -3.7589 4.8166 0
M  V30 34 C 5.1824 -2.2793 -0.8423 0
M  V30 35 H -5.9694 4.2159 -2.2899 0
M  V30 36 H -2.0971 5.3311 -3.7846 0
M  V30 37 H -5.3643 1.8461 -2.4803 0
M  V30 38 H -1.4718 2.9899 -3.9798 0
M  V30 39 H -3.8265 -0.7862 -4.2632 0
M  V30 40 H -1.6231 -0.7285 -4.117 0
M  V30 41 H -1.4063 0.8712 -4.7559 0
M  V30 42 H -3.2542 -1.0943 -2.0803 0
M  V30 43 H -4.1371 0.2541 -1.4343 0
M  V30 44 H 0.4281 0.1604 -3.2596 0
M  V30 45 H -0.335 1.6098 -2.6169 0
M  V30 46 H -1.9978 1.3474 -0.7091 0
M  V30 47 H -2.2383 -0.2645 -0.035 0
M  V30 48 H 0.3754 1.0694 -0.2579 0
M  V30 49 H 1.3103 -0.1052 -1.1796 0
M  V30 50 H 0.1675 -1.9648 0.1444 0
M  V30 51 H -0.5171 -0.7475 1.1738 0
M  V30 52 H 0.0653 -3.268 1.8492 0
M  V30 53 H 3.2067 -0.9654 3.7489 0
M  V30 54 H 4.3497 -0.094 1.6013 0
M  V30 55 H 1.878 -2.9258 -0.5554 0
M  V30 56 H 0.0734 -4.8047 3.7442 0
M  V30 57 H 3.1866 -2.5348 5.6321 0
M  V30 58 H 6.2826 -0.8443 0.3218 0
M  V30 59 H 3.8337 -3.6417 -1.8146 0
M  V30 60 H -0.4273 -0.5754 3.2309 0
M  V30 61 H 0.2549 0.1194 4.7187 0
M  V30 62 H -0.979 0.9981 3.7832 0
M  V30 63 H 2.0464 2.8793 2.9887 0
M  V30 64 H 1.291 2.4164 4.5232 0
M  V30 65 H 0.2829 3.0114 3.1744 0
M  V30 66 H 1.6183 -4.456 5.6503 0
M  V30 67 H 6.0518 -2.6133 -1.4012 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 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 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 2 29 34
M  V30 34 1 6 7
M  V30 35 1 13 14
M  V30 36 1 28 33
M  V30 37 1 30 34
M  V30 38 1 3 35
M  V30 39 1 4 36
M  V30 40 1 5 37
M  V30 41 1 6 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 12 45
M  V30 49 1 13 46
M  V30 50 1 13 47
M  V30 51 1 15 48
M  V30 52 1 15 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 23 54
M  V30 58 1 24 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 61 1 29 58
M  V30 62 1 30 59
M  V30 63 1 31 60
M  V30 64 1 31 61
M  V30 65 1 31 62
M  V30 66 1 32 63
M  V30 67 1 32 64
M  V30 68 1 32 65
M  V30 69 1 33 66
M  V30 70 1 34 67
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3955

>  <SMILES>
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00836

$$$$
DB00380
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 -2.1501 -3.2665 -2.2299 0
M  V30 2 C -1.7433 -2.9795 -1.1057 0
M  V30 3 N -1.0537 -3.8967 -0.3564 0
M  V30 4 C -2.0236 -1.6273 -0.4551 0
M  V30 5 C -0.5409 -3.6904 0.8982 0
M  V30 6 N -1.0465 -1.2584 0.5833 0
M  V30 7 O 0.0976 -4.5711 1.4698 0
M  V30 8 C -0.8645 -2.3533 1.5529 0
M  V30 9 C 0.2077 -0.6116 0.1362 0 CFG=2
M  V30 10 C -0.0845 0.8803 -0.2481 0
M  V30 11 C 0.9718 -1.323 -0.9873 0
M  V30 12 N 1.1067 1.6924 -0.5792 0
M  V30 13 C 0.7342 2.9666 -1.2352 0
M  V30 14 C 1.9729 1.9817 0.5836 0
M  V30 15 C 0.0829 3.9598 -0.2746 0
M  V30 16 C 1.3351 2.9581 1.5698 0
M  V30 17 O -0.7062 4.8243 -0.6488 0
M  V30 18 N 0.4675 3.8799 1.0402 0
M  V30 19 O 1.6107 2.9653 2.7672 0
M  V30 20 H -0.8694 -4.7917 -0.7846 0
M  V30 21 H -3.0185 -1.693 0.0019 0
M  V30 22 H -2.0879 -0.8665 -1.2386 0
M  V30 23 H -0.0829 -2.1121 2.2817 0
M  V30 24 H -1.7939 -2.4873 2.1199 0
M  V30 25 H 0.8735 -0.5795 1.0064 0
M  V30 26 H -0.7374 0.8712 -1.1299 0
M  V30 27 H -0.6633 1.3492 0.558 0
M  V30 28 H 1.2302 -2.3489 -0.7125 0
M  V30 29 H 0.4021 -1.341 -1.9216 0
M  V30 30 H 1.9197 -0.8146 -1.1945 0
M  V30 31 H 0.0545 2.7829 -2.0748 0
M  V30 32 H 1.6317 3.4421 -1.6483 0
M  V30 33 H 2.2492 1.0667 1.1148 0
M  V30 34 H 2.9096 2.433 0.234 0
M  V30 35 H 0.0536 4.5415 1.6802 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 9 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 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 6 8
M  V30 20 1 16 18
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 18 35
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>
71384

>  <SMILES>
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

>  <DRUGBANK_ID>
DB00380

$$$$
DB00777
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 -1.6866 -1.3652 2.4102 0
M  V30 2 C -1.5568 0.1141 1.4271 0
M  V30 3 C 0.025 -1.7518 2.7182 0
M  V30 4 C -0.353 0.5399 0.8348 0
M  V30 5 C -2.7425 0.8445 1.2363 0
M  V30 6 C 1.0852 -1.1449 2.0178 0
M  V30 7 C 0.2822 -2.712 3.7133 0
M  V30 8 N 0.8525 -0.1931 0.9911 0
M  V30 9 C -0.3852 1.7404 0.0951 0
M  V30 10 C -2.7528 2.0163 0.4797 0
M  V30 11 C 2.3953 -1.4818 2.4163 0
M  V30 12 C 1.5873 -3.0547 4.0555 0
M  V30 13 C 1.7196 -0.302 -0.2173 0
M  V30 14 C -1.5681 2.4753 -0.0912 0
M  V30 15 C 2.6461 -2.4287 3.4143 0
M  V30 16 C 1.0479 -1.0973 -1.3903 0 CFG=2
M  V30 17 C -1.5059 3.7272 -0.9066 0
M  V30 18 N 0.7253 -2.5013 -1.0378 0
M  V30 19 C 1.9134 -0.9536 -2.653 0
M  V30 20 O -0.4685 3.9974 -1.509 0
M  V30 21 C -2.7359 4.6174 -0.9673 0
M  V30 22 C -0.3206 -3.0649 -1.8868 0
M  V30 23 C 1.8723 -3.3989 -0.9612 0
M  V30 24 C -2.4727 5.9123 -1.7194 0
M  V30 25 H -3.6731 0.499 1.6837 0
M  V30 26 H -0.5416 -3.1922 4.2369 0
M  V30 27 H 0.5307 2.1414 -0.3305 0
M  V30 28 H -3.6942 2.5429 0.3584 0
M  V30 29 H 3.253 -0.9831 1.9747 0
M  V30 30 H 1.7727 -3.7926 4.831 0
M  V30 31 H 1.9932 0.7002 -0.5672 0
M  V30 32 H 2.6893 -0.7596 5.0E-4 0
M  V30 33 H 3.6697 -2.6656 3.6922 0
M  V30 34 H 0.1 -0.5887 -1.6083 0
M  V30 35 H 1.468 -1.4701 -3.5088 0
M  V30 36 H 2.9248 -1.345 -2.5015 0
M  V30 37 H 2.0085 0.1028 -2.9285 0
M  V30 38 H -3.0473 4.863 0.0536 0
M  V30 39 H -3.5402 4.0718 -1.4719 0
M  V30 40 H 0.0 -3.1788 -2.9276 0
M  V30 41 H -1.219 -2.4378 -1.867 0
M  V30 42 H -0.626 -4.05 -1.5157 0
M  V30 43 H 2.3163 -3.5954 -1.9431 0
M  V30 44 H 2.6525 -3.0053 -0.3034 0
M  V30 45 H 1.57 -4.3615 -0.5329 0
M  V30 46 H -3.3735 6.5337 -1.7345 0
M  V30 47 H -2.1779 5.7131 -2.7551 0
M  V30 48 H -1.6688 6.4856 -1.2458 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 6 8
M  V30 25 1 10 14
M  V30 26 1 12 15
M  V30 27 1 5 25
M  V30 28 1 7 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 13 31
M  V30 34 1 13 32
M  V30 35 1 15 33
M  V30 36 1 16 34
M  V30 37 1 19 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 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 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 24 48
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>
4940

>  <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

>  <DRUGBANK_ID>
DB00777

$$$$
DB00408
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.9714 -1.4573 5.2703 0
M  V30 2 C -1.3232 -0.6579 3.7881 0
M  V30 3 C -0.5726 -0.9492 2.651 0
M  V30 4 C -2.3497 0.2845 3.7387 0
M  V30 5 C -0.8517 -0.291 1.4451 0
M  V30 6 C -2.6384 0.9305 2.5359 0
M  V30 7 C 0.0113 -0.5679 0.2542 0
M  V30 8 C -1.9024 0.6255 1.3874 0
M  V30 9 N -0.4526 -0.6935 -0.9595 0
M  V30 10 N 1.3825 -0.7263 0.4605 0
M  V30 11 O -2.2475 1.2833 0.2338 0
M  V30 12 C -1.8038 -0.5435 -1.3017 0
M  V30 13 C 2.1646 0.2393 1.2533 0
M  V30 14 C 2.217 -1.3958 -0.5538 0
M  V30 15 C -2.6553 0.4309 -0.7661 0
M  V30 16 C -2.3027 -1.3642 -2.3191 0
M  V30 17 C 2.8311 1.2742 0.3146 0
M  V30 18 C 2.8736 -0.3495 -1.4803 0
M  V30 19 C -3.9604 0.595 -1.2426 0
M  V30 20 C -3.6131 -1.2228 -2.786 0
M  V30 21 N 3.6799 0.6394 -0.7207 0
M  V30 22 C -4.4411 -0.2393 -2.2496 0
M  V30 23 C 4.2297 1.6486 -1.6235 0
M  V30 24 H 0.2285 -1.6823 2.6969 0
M  V30 25 H -2.9304 0.5152 4.6283 0
M  V30 26 H -3.4437 1.659 2.4881 0
M  V30 27 H 1.5474 0.7709 1.9845 0
M  V30 28 H 2.9338 -0.301 1.8188 0
M  V30 29 H 2.9964 -1.9752 -0.0427 0
M  V30 30 H 1.6364 -2.1159 -1.1418 0
M  V30 31 H -1.6518 -2.1154 -2.7591 0
M  V30 32 H 3.446 1.9452 0.9261 0
M  V30 33 H 2.0471 1.8823 -0.157 0
M  V30 34 H 3.5231 -0.8771 -2.1887 0
M  V30 35 H 2.0951 0.1612 -2.0621 0
M  V30 36 H -4.5993 1.3665 -0.823 0
M  V30 37 H -3.978 -1.8728 -3.577 0
M  V30 38 H -5.4565 -0.1203 -2.6185 0
M  V30 39 H 4.849 2.362 -1.0685 0
M  V30 40 H 4.8806 1.1805 -2.3702 0
M  V30 41 H 3.4479 2.2081 -2.1499 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 6 8
M  V30 24 2 12 15
M  V30 25 1 18 21
M  V30 26 1 20 22
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 13 27
M  V30 31 1 13 28
M  V30 32 1 14 29
M  V30 33 1 14 30
M  V30 34 1 16 31
M  V30 35 1 17 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 20 37
M  V30 41 1 22 38
M  V30 42 1 23 39
M  V30 43 1 23 40
M  V30 44 1 23 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3964

>  <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

>  <DRUGBANK_ID>
DB00408

$$$$
DB00468
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6819 3.2858 -3.7674 0
M  V30 2 C -1.0727 2.0671 -3.8711 0
M  V30 3 C -1.7856 4.057 -4.9583 0
M  V30 4 C -0.9914 1.3474 -2.6753 0
M  V30 5 C -0.5498 1.5084 -5.0273 0
M  V30 6 C -0.3882 0.0654 -2.6048 0
M  V30 7 C 0.0395 0.2416 -4.9768 0
M  V30 8 C 0.1273 -0.4879 -3.8001 0
M  V30 9 C -0.2736 -0.7106 -1.4121 0
M  V30 10 N 0.6975 -1.6988 -3.8622 0
M  V30 11 C 0.3077 -1.9806 -1.505 0
M  V30 12 C -0.8104 -0.1973 -0.0793 0 CFG=1
M  V30 13 C 0.7776 -2.4175 -2.7274 0
M  V30 14 O -2.2378 -0.3635 -0.0701 0
M  V30 15 C -0.2412 -0.8265 1.2411 0 CFG=1
M  V30 16 N 1.2506 -0.8419 1.3488 0 CFG=2
M  V30 17 C -0.8662 -0.1511 2.4937 0
M  V30 18 C 1.619 -1.6668 2.5284 0
M  V30 19 C 1.7701 0.5276 1.5516 0
M  V30 20 C 0.2386 0.1889 3.5112 0 CFG=1
M  V30 21 C 1.0726 -1.0702 3.8517 0 CFG=1
M  V30 22 C 1.1812 1.1841 2.8096 0
M  V30 23 C 0.2897 -2.0854 4.6514 0
M  V30 24 C 0.5784 -2.4279 5.9137 0
M  V30 25 H -0.7956 4.3077 -5.3535 0
M  V30 26 H -2.2909 4.9946 -4.7065 0
M  V30 27 H -2.3935 3.5424 -5.7099 0
M  V30 28 H -1.4198 1.81 -1.7889 0
M  V30 29 H -0.5827 2.0185 -5.9838 0
M  V30 30 H 0.4424 -0.1925 -5.8897 0
M  V30 31 H 0.4167 -2.6308 -0.644 0
M  V30 32 H -0.616 0.8793 -0.0217 0
M  V30 33 H 1.2473 -3.3919 -2.8284 0
M  V30 34 H -2.5192 -0.6173 -0.9661 0
M  V30 35 H -0.5891 -1.8701 1.2505 0
M  V30 36 H -1.6103 -0.8188 2.9432 0
M  V30 37 H -1.3969 0.7711 2.2258 0
M  V30 38 H 2.7134 -1.7373 2.5858 0
M  V30 39 H 1.2762 -2.698 2.3716 0
M  V30 40 H 1.5677 1.1486 0.6713 0
M  V30 41 H 2.8644 0.4948 1.6297 0
M  V30 42 H -0.1908 0.641 4.4123 0
M  V30 43 H 1.9354 -0.7454 4.4512 0
M  V30 44 H 1.9877 1.4853 3.4887 0
M  V30 45 H 0.6331 2.0937 2.5354 0
M  V30 46 H -0.5553 -2.5677 4.1634 0
M  V30 47 H 1.4087 -1.983 6.4535 0
M  V30 48 H -0.0199 -3.1668 6.4387 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 7 8
M  V30 25 2 11 13
M  V30 26 1 20 21
M  V30 27 1 20 22
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 7 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 15 35
M  V30 39 1 17 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 23 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3034034

>  <SMILES>
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

>  <DRUGBANK_ID>
DB00468

$$$$
DB00537
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.9062 0.0806 -2.4214 0
M  V30 2 C 1.7267 -0.249 -1.8687 0
M  V30 3 C 1.5209 -0.0567 -0.4861 0
M  V30 4 C 0.7558 -0.7902 -2.7003 0
M  V30 5 N 2.4871 0.5357 0.3267 0
M  V30 6 C 0.2829 -0.4866 0.0281 0
M  V30 7 C -0.4737 -1.1688 -2.1609 0
M  V30 8 C 2.5426 0.3025 1.775 0
M  V30 9 C 3.1679 1.7524 -0.152 0
M  V30 10 C -0.7328 -1.0262 -0.7851 0
M  V30 11 C -1.5194 -1.7145 -3.0654 0
M  V30 12 C 1.9518 1.5128 2.5251 0
M  V30 13 C 2.5811 2.9837 0.5703 0
M  V30 14 N -1.9984 -1.4167 -0.2637 0
M  V30 15 O -1.328 -1.6914 -4.2752 0
M  V30 16 C -2.7455 -2.2106 -2.4262 0
M  V30 17 N 2.6314 2.7905 2.0736 0 CHG=1
M  V30 18 C -2.9019 -2.0334 -1.1084 0
M  V30 19 C -2.3416 -1.3282 1.1658 0
M  V30 20 C -3.8352 -2.9291 -3.1819 0
M  V30 21 C -3.6928 -0.8422 1.6359 0
M  V30 22 C -2.4792 -0.0025 1.8763 0
M  V30 23 O -4.9653 -2.3577 -3.1532 0
M  V30 24 O -3.517 -4.0566 -3.6518 0 CHG=-1
M  V30 25 H 0.9591 -0.9171 -3.7602 0
M  V30 26 H 0.0725 -0.3851 1.0844 0
M  V30 27 H 2.0481 -0.6271 2.0766 0
M  V30 28 H 3.5956 0.1889 2.063 0
M  V30 29 H 3.0845 1.9186 -1.2292 0
M  V30 30 H 4.2372 1.6692 0.0773 0
M  V30 31 H 0.8839 1.6414 2.3223 0
M  V30 32 H 2.1142 1.4349 3.6038 0
M  V30 33 H 1.5285 3.141 0.3123 0
M  V30 34 H 3.1538 3.889 0.3504 0
M  V30 35 H 3.6139 2.7731 2.373 0
M  V30 36 H 2.1878 3.595 2.5327 0
M  V30 37 H -3.8094 -2.3975 -0.6294 0
M  V30 38 H -1.92 -2.1599 1.7258 0
M  V30 39 H -4.1458 -1.3576 2.4744 0
M  V30 40 H -4.4068 -0.4998 0.8939 0
M  V30 41 H -2.3914 0.9052 1.2914 0
M  V30 42 H -2.1188 0.0699 2.8939 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 13 17
M  V30 26 2 16 18
M  V30 27 1 21 22
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 9 30
M  V30 34 1 12 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 13 34
M  V30 38 1 17 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 21 40
M  V30 44 1 22 41
M  V30 45 1 22 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4011971

>  <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

>  <DRUGBANK_ID>
DB00537

$$$$
DB00543
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 Cl -0.0811 -1.0549 4.7946 0
M  V30 2 C -0.7126 -0.3157 3.3752 0
M  V30 3 C -0.0442 -0.4682 2.1624 0
M  V30 4 C -1.8818 0.4404 3.4511 0
M  V30 5 C -0.5488 0.1451 1.0073 0
M  V30 6 C -2.3966 1.0353 2.2983 0
M  V30 7 C 0.2219 0.0256 -0.27 0
M  V30 8 C -1.7407 0.8675 1.0754 0
M  V30 9 N -0.3384 -0.1849 -1.4301 0
M  V30 10 N 1.6143 0.1084 -0.2105 0
M  V30 11 O -2.3115 1.4564 -0.0244 0
M  V30 12 C -1.724 -0.269 -1.6287 0
M  V30 13 C 2.4271 -0.4145 -1.3252 0
M  V30 14 C 2.2961 1.1828 0.5347 0
M  V30 15 C -2.669 0.5459 -0.9923 0
M  V30 16 C -2.179 -1.1638 -2.6035 0
M  V30 17 C 3.8307 -0.8269 -0.833 0
M  V30 18 C 3.6944 0.7251 0.9986 0
M  V30 19 C -4.0254 0.4834 -1.3295 0
M  V30 20 C -3.5356 -1.2496 -2.9308 0
M  V30 21 N 4.5425 0.2393 -0.1034 0
M  V30 22 C -4.459 -0.4219 -2.2957 0
M  V30 23 H 0.8665 -1.0585 2.1097 0
M  V30 24 H -2.3992 0.5638 4.3991 0
M  V30 25 H -3.3145 1.6156 2.3475 0
M  V30 26 H 2.5098 0.3505 -2.1069 0
M  V30 27 H 1.953 -1.2987 -1.7677 0
M  V30 28 H 1.7256 1.5006 1.4128 0
M  V30 29 H 2.3889 2.0613 -0.1162 0
M  V30 30 H -1.4584 -1.7913 -3.122 0
M  V30 31 H 3.7418 -1.7056 -0.1814 0
M  V30 32 H 4.4372 -1.1268 -1.6944 0
M  V30 33 H 3.5885 -0.0678 1.7498 0
M  V30 34 H 4.2016 1.5648 1.4859 0
M  V30 35 H -4.7392 1.135 -0.834 0
M  V30 36 H -3.8644 -1.9523 -3.692 0
M  V30 37 H 5.4084 -0.1386 0.2789 0
M  V30 38 H -5.5125 -0.4785 -2.557 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 6 8
M  V30 23 2 12 15
M  V30 24 1 18 21
M  V30 25 1 20 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 13 26
M  V30 30 1 13 27
M  V30 31 1 14 28
M  V30 32 1 14 29
M  V30 33 1 16 30
M  V30 34 1 17 31
M  V30 35 1 17 32
M  V30 36 1 18 33
M  V30 37 1 18 34
M  V30 38 1 19 35
M  V30 39 1 20 36
M  V30 40 1 21 37
M  V30 41 1 22 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2170

>  <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1

>  <DRUGBANK_ID>
DB00543

$$$$
DB00365
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.248 -2.0873 1.525 0
M  V30 2 C 1.1954 -1.6715 0.7992 0
M  V30 3 C 1.0254 -0.2959 0.5605 0
M  V30 4 C 0.293 -2.6474 0.3405 0
M  V30 5 N 1.9074 0.6919 1.0028 0
M  V30 6 C -0.1 0.0723 -0.1933 0
M  V30 7 C -0.8243 -2.2324 -0.4156 0
M  V30 8 C 0.5686 -4.0872 0.6807 0
M  V30 9 C 1.3572 1.7985 1.8131 0
M  V30 10 C 3.2998 0.3399 1.338 0
M  V30 11 C -1.0295 -0.8614 -0.6906 0
M  V30 12 C -1.8159 -3.2165 -0.9626 0
M  V30 13 C 2.3129 3.024 1.7962 0 CFG=2
M  V30 14 C 4.1974 1.5973 1.3352 0
M  V30 15 N -2.1637 -0.4493 -1.4502 0
M  V30 16 O -1.5897 -4.4207 -0.9477 0
M  V30 17 C -3.0697 -2.6937 -1.5601 0
M  V30 18 N 3.6953 2.6843 2.1963 0
M  V30 19 C 1.7892 4.1178 2.7251 0
M  V30 20 C -3.1405 -1.3712 -1.7632 0
M  V30 21 C -2.407 0.9657 -1.7935 0
M  V30 22 C -4.198 -3.5733 -1.9104 0
M  V30 23 C -2.9035 1.3924 -3.1552 0
M  V30 24 C -1.5031 1.7151 -2.7422 0
M  V30 25 O -4.4366 -4.6786 -1.4606 0
M  V30 26 O -5.0316 -3.0306 -2.8223 0
M  V30 27 H -0.2336 1.1254 -0.4194 0
M  V30 28 H -0.2917 -4.5338 1.1893 0
M  V30 29 H 1.418 -4.1943 1.3633 0
M  V30 30 H 0.8121 -4.6532 -0.2236 0
M  V30 31 H 0.3785 2.1269 1.4457 0
M  V30 32 H 1.2125 1.4452 2.8428 0
M  V30 33 H 3.7091 -0.3624 0.6019 0
M  V30 34 H 3.3379 -0.1289 2.329 0
M  V30 35 H 2.3387 3.4276 0.7749 0
M  V30 36 H 4.2978 1.9706 0.3082 0
M  V30 37 H 5.2011 1.3183 1.6739 0
M  V30 38 H 4.292 3.5022 2.0805 0
M  V30 39 H 1.7522 3.7766 3.7658 0
M  V30 40 H 2.4259 5.0085 2.6831 0
M  V30 41 H 0.7777 4.4206 2.4338 0
M  V30 42 H -4.0293 -0.9255 -2.2031 0
M  V30 43 H -2.8018 1.5213 -0.9451 0
M  V30 44 H -3.6214 2.2029 -3.1991 0
M  V30 45 H -3.0318 0.6446 -3.929 0
M  V30 46 H -0.698 1.171 -3.2228 0
M  V30 47 H -1.2651 2.7455 -2.507 0
M  V30 48 H -5.7002 -3.7366 -2.9541 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 7 11
M  V30 27 1 14 18
M  V30 28 2 17 20
M  V30 29 1 23 24
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 13 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 23 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 24 47
M  V30 51 1 26 48
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>
72474

>  <SMILES>
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

>  <DRUGBANK_ID>
DB00365

$$$$
DB00219
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 -0.7088 2.3642 0.4725 0
M  V30 2 C 0.0452 1.4113 0.3226 0
M  V30 3 O 0.4219 0.5807 1.3461 0
M  V30 4 C 0.636 0.9156 -1.0395 0 CFG=1
M  V30 5 C -0.1957 0.8584 2.6069 0
M  V30 6 O 1.9095 0.2915 -0.8011 0
M  V30 7 C -0.3309 -0.151 -1.5906 0
M  V30 8 C 0.8164 2.1065 -2.0408 0
M  V30 9 C -0.0638 -0.3513 3.5459 0
M  V30 10 C 0.1116 -1.4426 -1.9291 0
M  V30 11 C -1.6957 0.1456 -1.774 0
M  V30 12 C 1.3619 1.6424 -3.4117 0
M  V30 13 C 1.7396 3.2221 -1.494 0
M  V30 14 N -0.9264 -1.6125 3.1802 0 CHG=1
M  V30 15 C -0.7774 -2.4057 -2.4121 0
M  V30 16 C -2.5834 -0.819 -2.2562 0
M  V30 17 C 1.5028 2.8035 -4.3957 0
M  V30 18 C 1.8612 4.3883 -2.4742 0
M  V30 19 C -0.5851 -2.1867 1.7861 0
M  V30 20 C -0.6773 -2.6397 4.317 0
M  V30 21 C -2.411 -1.2223 3.1712 0
M  V30 22 C -2.1247 -2.0948 -2.5714 0
M  V30 23 C 2.3692 3.9231 -3.8331 0
M  V30 24 C 0.8605 -2.6315 1.6418 0
M  V30 25 C -1.361 -3.9835 4.1191 0
M  V30 26 H -1.2432 1.1517 2.4898 0
M  V30 27 H 0.3422 1.7016 3.0558 0
M  V30 28 H 2.5217 0.9678 -0.468 0
M  V30 29 H -0.1686 2.5632 -2.2146 0
M  V30 30 H 0.9765 -0.6886 3.5931 0
M  V30 31 H -0.3792 -0.0562 4.5538 0
M  V30 32 H 1.1639 -1.7086 -1.8384 0
M  V30 33 H -2.0853 1.1403 -1.5576 0
M  V30 34 H 2.3388 1.1597 -3.2834 0
M  V30 35 H 0.6951 0.8987 -3.861 0
M  V30 36 H 1.3591 3.6091 -0.5431 0
M  V30 37 H 2.7442 2.8294 -1.2987 0
M  V30 38 H -0.4116 -3.3925 -2.6869 0
M  V30 39 H -3.631 -0.567 -2.4074 0
M  V30 40 H 0.5077 3.1977 -4.6369 0
M  V30 41 H 1.9366 2.4392 -5.3338 0
M  V30 42 H 0.8837 4.8722 -2.5915 0
M  V30 43 H 2.5438 5.1423 -2.0656 0
M  V30 44 H -1.2595 -3.0314 1.6091 0
M  V30 45 H -0.8449 -1.4267 1.0474 0
M  V30 46 H 0.4059 -2.7757 4.4031 0
M  V30 47 H -1.033 -2.1752 5.2447 0
M  V30 48 H -3.0128 -2.1136 2.9806 0
M  V30 49 H -2.6607 -0.786 4.1423 0
M  V30 50 H -2.5845 -0.5048 2.3658 0
M  V30 51 H -2.8123 -2.8385 -2.9677 0
M  V30 52 H 2.3835 4.7671 -4.5319 0
M  V30 53 H 3.4034 3.5708 -3.7358 0
M  V30 54 H 1.1244 -3.417 2.3547 0
M  V30 55 H 1.0156 -3.0451 0.6399 0
M  V30 56 H 1.5659 -1.8056 1.7606 0
M  V30 57 H -0.9938 -4.5099 3.2343 0
M  V30 58 H -1.1485 -4.6257 4.981 0
M  V30 59 H -2.4478 -3.8937 4.0495 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 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 14 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 16 22
M  V30 26 1 18 23
M  V30 27 1 5 26
M  V30 28 1 5 27
M  V30 29 1 6 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 13 37
M  V30 39 1 15 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 21 50
M  V30 52 1 22 51
M  V30 53 1 23 52
M  V30 54 1 23 53
M  V30 55 1 24 54
M  V30 56 1 24 55
M  V30 57 1 24 56
M  V30 58 1 25 57
M  V30 59 1 25 58
M  V30 60 1 25 59
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>
5749

>  <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00219

$$$$
DB00366
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7089 -0.7089 0.5513 0
M  V30 2 C 0.3892 0.6212 1.0429 0 CFG=1
M  V30 3 C -0.1052 -1.784 1.0247 0
M  V30 4 C 1.5722 1.5447 0.6447 0
M  V30 5 C -0.8984 1.1435 0.3726 0
M  V30 6 C 0.3053 0.5702 2.5896 0
M  V30 7 C 0.1344 -3.0336 0.1538 0
M  V30 8 N 1.8383 2.6315 1.4259 0
M  V30 9 C 2.3074 1.293 -0.5188 0
M  V30 10 C -1.2477 0.7247 -0.9263 0
M  V30 11 C -1.7313 2.0893 0.9965 0
M  V30 12 N -0.396 -2.9344 -1.2239 0
M  V30 13 C 2.8455 3.45 1.0496 0
M  V30 14 C 3.3405 2.1548 -0.8792 0
M  V30 15 C -2.3994 1.1996 -1.5579 0
M  V30 16 C -2.8836 2.5659 0.3637 0
M  V30 17 C -1.8582 -3.0152 -1.2493 0
M  V30 18 C 0.171 -3.9962 -2.0581 0
M  V30 19 C 3.6178 3.2552 -0.0808 0
M  V30 20 C -3.22 2.1174 -0.9103 0
M  V30 21 H -1.1639 -1.5106 1.0483 0
M  V30 22 H 0.2057 -2.0279 2.0466 0
M  V30 23 H 0.2295 1.5597 3.0531 0
M  V30 24 H -0.5663 -0.0016 2.9282 0
M  V30 25 H 1.193 0.0797 3.008 0
M  V30 26 H 1.2217 -3.1769 0.1001 0
M  V30 27 H -0.2854 -3.9135 0.6577 0
M  V30 28 H 2.0769 0.4343 -1.143 0
M  V30 29 H -0.6176 0.0128 -1.4584 0
M  V30 30 H -1.4859 2.4875 1.9779 0
M  V30 31 H 3.0192 4.2986 1.7049 0
M  V30 32 H 3.918 1.9668 -1.7793 0
M  V30 33 H -2.6479 0.8542 -2.5578 0
M  V30 34 H -3.5116 3.298 0.8649 0
M  V30 35 H -2.3171 -2.1916 -0.6949 0
M  V30 36 H -2.2266 -3.9588 -0.8306 0
M  V30 37 H -2.2273 -2.9306 -2.2779 0
M  V30 38 H -0.0815 -4.9952 -1.6841 0
M  V30 39 H 1.2623 -3.9095 -2.1041 0
M  V30 40 H -0.1903 -3.9113 -3.0892 0
M  V30 41 H 4.413 3.9462 -0.3349 0
M  V30 42 H -4.1132 2.4923 -1.4021 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 15 20
M  V30 20 1 14 19
M  V30 21 1 16 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 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 13 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
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>
3162

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

>  <DRUGBANK_ID>
DB00366

$$$$
DB00497
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3814 3.7414 0.5686 0
M  V30 2 C 1.5572 2.5227 0.6427 0
M  V30 3 C 1.4548 1.597 -0.5844 0 CFG=2
M  V30 4 C 1.9884 1.907 1.9542 0
M  V30 5 O 0.4417 2.122 -1.5004 0
M  V30 6 C 1.0437 0.157 -0.2521 0 CFG=2
M  V30 7 C 1.1975 0.6373 2.2488 0
M  V30 8 C -0.71 1.4667 -1.1197 0
M  V30 9 C -0.4287 0.3598 -0.3418 0
M  V30 10 C 1.4056 -0.392 1.1334 0 CFG=2
M  V30 11 C 1.4759 -0.8457 -1.3491 0
M  V30 12 C -2.0143 1.8219 -1.4036 0
M  V30 13 C -1.3966 -0.4042 0.2785 0
M  V30 14 O 2.8102 -0.7225 1.1615 0
M  V30 15 C 0.582 -1.716 1.3126 0 CFG=1
M  V30 16 C 0.9477 -2.2655 -1.0787 0
M  V30 17 O -2.196 2.9078 -2.2067 0
M  V30 18 C -3.0258 1.0351 -0.8274 0
M  V30 19 C -2.7211 -0.0573 0.0205 0
M  V30 20 C -0.9678 -1.4784 1.2438 0
M  V30 21 N 1.1494 -2.6829 0.319 0
M  V30 22 C -3.5326 3.3373 -2.4209 0
M  V30 23 C 0.674 -4.0501 0.5267 0
M  V30 24 H 2.4278 1.6306 -1.0885 0
M  V30 25 H 3.0658 1.718 1.9087 0
M  V30 26 H 1.8128 2.6337 2.7554 0
M  V30 27 H 1.5488 0.2262 3.2033 0
M  V30 28 H 0.1392 0.889 2.3775 0
M  V30 29 H 1.1339 -0.5283 -2.343 0
M  V30 30 H 2.5722 -0.8766 -1.4023 0
M  V30 31 H 2.8564 -1.6537 0.8505 0
M  V30 32 H 0.8185 -2.1254 2.3044 0
M  V30 33 H 1.4843 -2.9525 -1.745 0
M  V30 34 H -0.1107 -2.3308 -1.359 0
M  V30 35 H -4.0749 1.2566 -1.0 0
M  V30 36 H -3.5353 -0.6158 0.4774 0
M  V30 37 H -1.4999 -2.408 1.0191 0
M  V30 38 H -1.2976 -1.1654 2.2434 0
M  V30 39 H -4.1095 2.5763 -2.9566 0
M  V30 40 H -3.5003 4.2331 -3.0486 0
M  V30 41 H -4.0179 3.6092 -1.4775 0
M  V30 42 H 0.8414 -4.3662 1.5621 0
M  V30 43 H 1.238 -4.7451 -0.1053 0
M  V30 44 H -0.3884 -4.1719 0.2937 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 1 7 10
M  V30 24 2 8 9
M  V30 25 1 15 20
M  V30 26 1 16 21
M  V30 27 1 18 19
M  V30 28 1 3 24
M  V30 29 1 4 25
M  V30 30 1 4 26
M  V30 31 1 7 27
M  V30 32 1 7 28
M  V30 33 1 11 29
M  V30 34 1 11 30
M  V30 35 1 14 31
M  V30 36 1 15 32
M  V30 37 1 16 33
M  V30 38 1 16 34
M  V30 39 1 18 35
M  V30 40 1 19 36
M  V30 41 1 20 37
M  V30 42 1 20 38
M  V30 43 1 22 39
M  V30 44 1 22 40
M  V30 45 1 22 41
M  V30 46 1 23 42
M  V30 47 1 23 43
M  V30 48 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284603

>  <SMILES>
COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C

>  <DRUGBANK_ID>
DB00497

$$$$
DB00542
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1925 -3.4216 -0.7949 0
M  V30 2 C -1.2498 -2.5847 0.111 0
M  V30 3 N -1.3492 -2.9614 1.4521 0
M  V30 4 C -1.2417 -1.0605 -0.1835 0 CFG=1
M  V30 5 C -1.5993 -2.0414 2.5046 0
M  V30 6 C -1.3143 -4.3896 1.7662 0
M  V30 7 N -0.6045 -0.831 -1.4966 0
M  V30 8 C -2.6734 -0.5066 -0.0754 0
M  V30 9 C -2.6299 -1.0875 2.3829 0
M  V30 10 C -0.8191 -2.0751 3.6656 0
M  V30 11 C 0.1035 -4.9343 1.7156 0
M  V30 12 C -0.5689 0.5617 -1.9834 0 CFG=2
M  V30 13 C -3.4669 -1.0196 1.1315 0
M  V30 14 C -2.8615 -0.1872 3.4321 0
M  V30 15 C -1.0605 -1.1734 4.7028 0
M  V30 16 O 1.138 -4.3353 1.9662 0
M  V30 17 O 0.1403 -6.2548 1.4345 0
M  V30 18 C -0.1494 0.5597 -3.4733 0
M  V30 19 C 0.3315 1.4574 -1.1133 0
M  V30 20 C -2.081 -0.2329 4.587 0
M  V30 21 O -0.2751 -0.4009 -4.2257 0
M  V30 22 O 0.2917 1.7883 -3.8672 0
M  V30 23 C 1.7829 0.9705 -1.0201 0
M  V30 24 C 0.6854 1.8617 -5.2423 0
M  V30 25 C 2.6111 1.8953 -0.1611 0
M  V30 26 C 1.2208 3.2558 -5.504 0
M  V30 27 C 3.229 3.0217 -0.7203 0
M  V30 28 C 2.746 1.655 1.2125 0
M  V30 29 C 3.9771 3.8864 0.0796 0
M  V30 30 C 3.4947 2.521 2.0105 0
M  V30 31 C 4.1104 3.6357 1.4441 0
M  V30 32 H -0.5979 -0.59 0.5683 0
M  V30 33 H -1.919 -4.9211 1.0224 0
M  V30 34 H -1.7379 -4.5859 2.7568 0
M  V30 35 H -1.0354 -1.4424 -2.1996 0
M  V30 36 H -3.2453 -0.7414 -0.9823 0
M  V30 37 H -2.6235 0.5879 -0.0109 0
M  V30 38 H -3.0E-4 -2.7821 3.7692 0
M  V30 39 H -1.5827 0.9792 -1.9936 0
M  V30 40 H -4.3408 -0.3743 1.2854 0
M  V30 41 H -3.8786 -2.0155 0.9225 0
M  V30 42 H -3.6501 0.5583 3.3566 0
M  V30 43 H -0.4454 -1.2011 5.5989 0
M  V30 44 H 1.0981 -6.4616 1.4039 0
M  V30 45 H -0.0939 1.5349 -0.1043 0
M  V30 46 H 0.3164 2.483 -1.5049 0
M  V30 47 H -2.2654 0.4703 5.3955 0
M  V30 48 H 1.829 -0.0415 -0.6007 0
M  V30 49 H 2.2367 0.9059 -2.0162 0
M  V30 50 H -0.1818 1.6706 -5.8837 0
M  V30 51 H 1.4676 1.1219 -5.4459 0
M  V30 52 H 1.5365 3.3636 -6.5453 0
M  V30 53 H 0.4568 4.0094 -5.286 0
M  V30 54 H 2.0737 3.4695 -4.8514 0
M  V30 55 H 3.1301 3.2301 -1.7831 0
M  V30 56 H 2.2691 0.7892 1.6673 0
M  V30 57 H 4.4563 4.7559 -0.3621 0
M  V30 58 H 3.5979 2.3244 3.0743 0
M  V30 59 H 4.6944 4.3086 2.0661 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 9 13
M  V30 32 1 15 20
M  V30 33 1 30 31
M  V30 34 1 4 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 8 37
M  V30 40 1 10 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 17 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 23 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 57 1 27 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5362124

>  <SMILES>
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC

>  <DRUGBANK_ID>
DB00542

$$$$
DB00539
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.9474 1.9111 -4.4636 0
M  V30 2 C -2.243 3.4248 -3.843 0
M  V30 3 C -2.164 3.4518 -2.3127 0
M  V30 4 C -1.2418 2.4079 -1.6852 0
M  V30 5 C 0.1678 2.5295 -2.1357 0
M  V30 6 C -1.6213 1.4742 -0.7685 0
M  V30 7 C 0.9551 3.608 -1.7112 0
M  V30 8 C 0.7228 1.5781 -3.0017 0
M  V30 9 C -0.6323 0.5373 -0.1697 0
M  V30 10 C -3.0392 1.4068 -0.3347 0
M  V30 11 C 2.2772 3.7297 -2.1431 0
M  V30 12 C 2.0446 1.7016 -3.4326 0
M  V30 13 C 0.2868 0.9781 0.7883 0
M  V30 14 C -0.6301 -0.8123 -0.542 0
M  V30 15 C -3.4396 2.0465 0.8455 0
M  V30 16 C -3.9854 0.6973 -1.0851 0
M  V30 17 C 2.8207 2.777 -3.0034 0
M  V30 18 C 1.201 0.0831 1.3495 0
M  V30 19 C 0.2862 -1.7069 0.0234 0
M  V30 20 C -4.7708 1.9865 1.2622 0
M  V30 21 C -5.3163 0.6402 -0.6677 0
M  V30 22 C 1.2063 -1.2616 0.9725 0
M  V30 23 C -5.7083 1.2853 0.5046 0
M  V30 24 O 2.1532 -2.0241 1.5975 0
M  V30 25 C 2.1627 -3.4221 1.3057 0
M  V30 26 C 3.2791 -4.1128 2.1148 0
M  V30 27 N 3.1269 -4.0718 3.5851 0
M  V30 28 C 4.325 -4.6118 4.2301 0
M  V30 29 C 1.9409 -4.7933 4.0437 0
M  V30 30 H -2.8842 4.2407 -4.1915 0
M  V30 31 H -1.2624 3.5553 -4.3098 0
M  V30 32 H -1.8129 4.4472 -2.0085 0
M  V30 33 H -3.1839 3.3876 -1.9193 0
M  V30 34 H 0.548 4.352 -1.0309 0
M  V30 35 H 0.1271 0.7347 -3.3434 0
M  V30 36 H 2.8849 4.5642 -1.8032 0
M  V30 37 H 2.4684 0.9555 -4.0993 0
M  V30 38 H 0.3008 2.0187 1.1002 0
M  V30 39 H -1.3411 -1.1757 -1.2798 0
M  V30 40 H -2.7151 2.5914 1.4457 0
M  V30 41 H -3.6903 0.1878 -1.999 0
M  V30 42 H 3.8516 2.8691 -3.3352 0
M  V30 43 H 1.9152 0.436 2.0893 0
M  V30 44 H 0.2526 -2.7407 -0.3013 0
M  V30 45 H -5.0749 2.4839 2.1795 0
M  V30 46 H -6.0456 0.091 -1.2573 0
M  V30 47 H -6.7443 1.2381 0.8301 0
M  V30 48 H 2.3849 -3.5662 0.2409 0
M  V30 49 H 1.1896 -3.8736 1.528 0
M  V30 50 H 3.3669 -5.153 1.7752 0
M  V30 51 H 4.2177 -3.6046 1.8573 0
M  V30 52 H 5.2123 -4.0376 3.9408 0
M  V30 53 H 4.4942 -5.6635 3.9721 0
M  V30 54 H 4.2458 -4.5322 5.3203 0
M  V30 55 H 1.9422 -5.8394 3.7171 0
M  V30 56 H 1.0231 -4.3162 3.6865 0
M  V30 57 H 1.8793 -4.7776 5.1382 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 12 17
M  V30 30 1 19 22
M  V30 31 1 21 23
M  V30 32 1 2 30
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 20 45
M  V30 48 1 21 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 28 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 29 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3005573

>  <SMILES>
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00539

$$$$
DB00628
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.4078 -2.6939 -4.0838 0
M  V30 2 C 0.4715 -2.0331 -2.762 0
M  V30 3 C -0.1991 -1.3128 -1.7762 0
M  V30 4 C 1.8497 -2.2139 -2.69 0
M  V30 5 C 0.516 -0.7605 -0.7013 0
M  V30 6 C 2.5628 -1.6879 -1.6108 0
M  V30 7 C -0.2257 0.0742 0.2923 0
M  V30 8 C 1.8995 -0.9821 -0.5995 0
M  V30 9 N -0.077 -0.0073 1.5721 0
M  V30 10 C -1.2148 1.0811 -0.212 0
M  V30 11 N 2.6834 -0.5228 0.4666 0
M  V30 12 C 0.9083 -0.9547 2.134 0 CFG=1
M  V30 13 C -2.3759 1.3226 0.5325 0
M  V30 14 C -0.983 1.8045 -1.3891 0
M  V30 15 C 2.3069 -0.4605 1.7892 0
M  V30 16 C 0.7253 -1.1097 3.6343 0
M  V30 17 C -3.313 2.2559 0.0865 0
M  V30 18 C -1.924 2.737 -1.8316 0
M  V30 19 O 3.1208 -0.0418 2.6123 0
M  V30 20 O 1.2286 -1.9964 4.314 0
M  V30 21 O -0.0677 -0.1959 4.2316 0
M  V30 22 C -3.0888 2.9583 -1.0968 0
M  V30 23 H -1.2765 -1.1814 -1.8506 0
M  V30 24 H 2.3734 -2.7722 -3.4624 0
M  V30 25 H 3.6363 -1.8579 -1.5572 0
M  V30 26 H 3.6515 -0.2721 0.3042 0
M  V30 27 H 0.7417 -1.9571 1.7193 0
M  V30 28 H -2.5518 0.7879 1.4636 0
M  V30 29 H -0.0701 1.6699 -1.9621 0
M  V30 30 H -4.2134 2.4395 0.6676 0
M  V30 31 H -1.7446 3.2998 -2.7444 0
M  V30 32 H -0.0296 -0.4313 5.1798 0
M  V30 33 H -3.8176 3.6888 -1.4399 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 6 8
M  V30 23 1 12 15
M  V30 24 1 18 22
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 13 28
M  V30 31 1 14 29
M  V30 32 1 17 30
M  V30 33 1 18 31
M  V30 34 1 21 32
M  V30 35 1 22 33
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>
2809

>  <SMILES>
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

>  <DRUGBANK_ID>
DB00628

$$$$
DB00588
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.9483 -2.8663 -2.9483 0
M  V30 2 C 1.3901 -2.0927 -2.6872 0
M  V30 3 C 2.4975 -3.7995 -4.4223 0
M  V30 4 O 0.707 -1.7551 -3.6529 0
M  V30 5 C 0.9197 -1.8383 -1.2229 0 CFG=2
M  V30 6 F 3.5656 -4.5479 -4.8131 0
M  V30 7 O -0.4317 -2.3486 -1.0232 0
M  V30 8 C 0.8263 -0.2714 -0.9773 0 CFG=2
M  V30 9 C 1.8444 -2.2746 -0.0252 0 CFG=1
M  V30 10 C -0.7783 -3.5646 -1.5201 0
M  V30 11 C 0.5984 -0.2512 0.5509 0 CFG=1
M  V30 12 C -0.3854 0.4432 -1.6243 0
M  V30 13 C 2.1491 0.4249 -1.4052 0
M  V30 14 C 1.6555 -1.2075 1.0901 0
M  V30 15 C 1.62 -3.6785 0.528 0
M  V30 16 O -0.0242 -4.3278 -2.105 0
M  V30 17 C -2.2314 -3.8492 -1.2473 0
M  V30 18 C 0.5091 1.1634 1.1459 0 CFG=1
M  V30 19 C -0.6312 1.8665 -1.0717 0 CFG=1
M  V30 20 C -2.4741 -4.1119 0.2256 0
M  V30 21 C -0.695 1.9166 0.4864 0 CFG=1
M  V30 22 C 0.3431 1.096 2.6739 0
M  V30 23 O 0.3459 2.7558 -1.6006 0
M  V30 24 F -1.8202 1.1765 0.818 0
M  V30 25 C -0.9129 3.3537 1.1191 0 CFG=2
M  V30 26 C 0.1361 2.4698 3.2974 0 CFG=1
M  V30 27 C -1.019 3.1841 2.6456 0
M  V30 28 C -2.1755 4.0077 0.5575 0
M  V30 29 C 0.2387 4.3454 0.8334 0
M  V30 30 F -0.077 2.289 4.6323 0
M  V30 31 C -2.0785 3.5878 3.3704 0
M  V30 32 C -3.2278 4.4064 1.2844 0
M  V30 33 C -3.2502 4.235 2.7491 0
M  V30 34 O -4.2018 4.6159 3.4185 0
M  V30 35 H 2.2414 -3.1335 -5.2503 0
M  V30 36 H 1.6668 -4.4808 -4.2245 0
M  V30 37 H 2.8996 -2.2196 -0.3132 0
M  V30 38 H -0.3698 -0.7291 0.7692 0
M  V30 39 H -0.2447 0.4945 -2.7102 0
M  V30 40 H -1.3008 -0.136 -1.4535 0
M  V30 41 H 3.0407 -0.1138 -1.0726 0
M  V30 42 H 2.25 1.4364 -1.0079 0
M  V30 43 H 2.2096 0.5052 -2.4963 0
M  V30 44 H 1.341 -1.6478 2.0427 0
M  V30 45 H 2.6026 -0.6851 1.2702 0
M  V30 46 H 0.6127 -3.8007 0.9373 0
M  V30 47 H 2.3266 -3.882 1.3405 0
M  V30 48 H 1.7843 -4.4382 -0.2407 0
M  V30 49 H -2.5259 -4.7234 -1.8382 0
M  V30 50 H -2.8316 -3.0052 -1.6041 0
M  V30 51 H 1.439 1.7035 0.9427 0
M  V30 52 H -1.5996 2.1895 -1.471 0
M  V30 53 H -3.5261 -4.3563 0.4016 0
M  V30 54 H -2.2216 -3.2354 0.8316 0
M  V30 55 H -1.8625 -4.9481 0.5802 0
M  V30 56 H 1.2255 0.6356 3.1344 0
M  V30 57 H -0.5021 0.4467 2.9389 0
M  V30 58 H 0.2884 2.7151 -2.5731 0
M  V30 59 H 1.0472 3.0701 3.2082 0
M  V30 60 H -2.209 4.1873 -0.515 0
M  V30 61 H 1.226 3.9074 1.0068 0
M  V30 62 H 0.165 5.2321 1.4773 0
M  V30 63 H 0.2226 4.7183 -0.1962 0
M  V30 64 H -2.1411 3.4453 4.4442 0
M  V30 65 H -4.0977 4.8776 0.8429 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 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 11 14
M  V30 35 1 19 21
M  V30 36 1 26 27
M  V30 37 1 32 33
M  V30 38 1 3 35
M  V30 39 1 3 36
M  V30 40 1 9 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 14 45
M  V30 49 1 15 46
M  V30 50 1 15 47
M  V30 51 1 15 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 20 53
M  V30 57 1 20 54
M  V30 58 1 20 55
M  V30 59 1 22 56
M  V30 60 1 22 57
M  V30 61 1 23 58
M  V30 62 1 26 59
M  V30 63 1 28 60
M  V30 64 1 29 61
M  V30 65 1 29 62
M  V30 66 1 29 63
M  V30 67 1 31 64
M  V30 68 1 32 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 5 8 9 11 18 19 21 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444036

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

>  <DRUGBANK_ID>
DB00588

$$$$
DB00656
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 Cl 6.9267 -0.0803 3.8615 0
M  V30 2 C 6.2068 0.9094 2.6498 0
M  V30 3 C 4.9774 0.5427 2.0953 0
M  V30 4 C 6.8576 2.0627 2.2284 0
M  V30 5 C 4.3588 1.322 1.1044 0
M  V30 6 C 6.2735 2.848 1.241 0
M  V30 7 N 3.1378 0.9367 0.5593 0
M  V30 8 C 5.0422 2.476 0.6867 0
M  V30 9 C 2.7011 1.465 -0.7433 0
M  V30 10 C 2.0319 0.6213 1.4841 0
M  V30 11 C 1.5992 0.5783 -1.3708 0
M  V30 12 C 0.9504 -0.2368 0.7899 0
M  V30 13 N 0.4437 0.36 -0.4701 0
M  V30 14 C -0.5682 -0.5301 -1.0693 0
M  V30 15 C -1.3526 0.1421 -2.2042 0
M  V30 16 C -2.4104 -0.7855 -2.8045 0
M  V30 17 N -3.481 -1.0923 -1.8868 0
M  V30 18 N -4.4779 -0.1869 -1.5739 0
M  V30 19 C -3.653 -2.289 -1.1713 0
M  V30 20 C -5.2105 -0.828 -0.7157 0
M  V30 21 O -2.936 -3.2778 -1.203 0
M  V30 22 N -4.7885 -2.0865 -0.4244 0
M  V30 23 C -6.4298 -0.3471 -0.0327 0
M  V30 24 C -5.4076 -2.9324 0.4528 0
M  V30 25 C -7.0362 -1.1827 0.8279 0
M  V30 26 C -6.5163 -2.515 1.0836 0
M  V30 27 H 4.5147 -0.3839 2.4223 0
M  V30 28 H 7.8127 2.3496 2.6583 0
M  V30 29 H 6.7693 3.7529 0.8994 0
M  V30 30 H 4.6146 3.1279 -0.0701 0
M  V30 31 H 3.541 1.4942 -1.4483 0
M  V30 32 H 2.3219 2.4875 -0.6196 0
M  V30 33 H 1.5858 1.5595 1.8393 0
M  V30 34 H 2.3726 0.0713 2.3676 0
M  V30 35 H 2.0418 -0.3854 -1.6566 0
M  V30 36 H 1.2736 1.074 -2.2913 0
M  V30 37 H 0.119 -0.3607 1.4949 0
M  V30 38 H 1.3642 -1.2355 0.5936 0
M  V30 39 H -1.2865 -0.8086 -0.2883 0
M  V30 40 H -0.1083 -1.461 -1.4253 0
M  V30 41 H -1.8271 1.0592 -1.8332 0
M  V30 42 H -0.6741 0.433 -3.0132 0
M  V30 43 H -1.945 -1.7222 -3.1308 0
M  V30 44 H -2.8598 -0.3128 -3.6851 0
M  V30 45 H -6.7812 0.6515 -0.2517 0
M  V30 46 H -4.9651 -3.9123 0.5969 0
M  V30 47 H -7.9348 -0.8784 1.3562 0
M  V30 48 H -7.0397 -3.1535 1.788 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 8
M  V30 27 1 12 13
M  V30 28 1 20 22
M  V30 29 1 25 26
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 12 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 23 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 26 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5533

>  <SMILES>
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

>  <DRUGBANK_ID>
DB00656

$$$$
DB00688
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 3.4944 -3.3354 -4.0512 0
M  V30 2 C 2.2883 -3.4927 -4.0508 0
M  V30 3 O 1.4577 -3.5952 -5.1258 0
M  V30 4 C 1.4653 -3.6035 -2.8617 0
M  V30 5 C 0.0846 -3.7858 -4.7203 0
M  V30 6 C 1.8708 -3.5638 -1.5397 0
M  V30 7 C 0.1508 -3.7739 -3.2425 0
M  V30 8 O 3.1851 -3.4075 -1.2011 0
M  V30 9 C 0.8985 -3.687 -0.5386 0
M  V30 10 C -0.8495 -3.9088 -2.287 0
M  V30 11 C -0.4612 -3.8141 -0.9312 0
M  V30 12 C 1.2979 -3.6735 0.924 0
M  V30 13 C -2.2787 -4.1073 -2.6973 0
M  V30 14 O -1.4194 -3.9223 0.0492 0
M  V30 15 C 1.4395 -2.2773 1.4745 0
M  V30 16 C -2.0332 -2.6543 0.293 0
M  V30 17 C 0.8402 -1.7296 2.5519 0
M  V30 18 C 1.1371 -0.2904 2.9306 0
M  V30 19 C -0.1107 -2.447 3.4721 0
M  V30 20 C -0.0052 0.648 2.5641 0
M  V30 21 C 0.3649 2.0651 2.9052 0
M  V30 22 O 0.0831 2.6115 3.9635 0
M  V30 23 O 1.0712 2.6278 1.8894 0
M  V30 24 C 1.4342 4.0062 2.0747 0
M  V30 25 C 0.2451 4.9539 1.8246 0
M  V30 26 N -0.4444 4.7502 0.5334 0
M  V30 27 C -1.6572 5.5961 0.4655 0
M  V30 28 C 0.4204 5.0676 -0.6223 0
M  V30 29 C -2.3729 5.4469 -0.8856 0
M  V30 30 C -0.345 4.9373 -1.9502 0
M  V30 31 O -1.5008 5.7845 -1.9718 0
M  V30 32 H -0.5148 -2.9606 -5.1146 0
M  V30 33 H -0.2641 -4.7448 -5.1132 0
M  V30 34 H 3.7221 -3.3437 -2.0202 0
M  V30 35 H 2.26 -4.189 1.0395 0
M  V30 36 H 0.5938 -4.283 1.4967 0
M  V30 37 H -2.3448 -4.678 -3.6294 0
M  V30 38 H -2.7648 -3.1382 -2.8455 0
M  V30 39 H -2.8361 -4.6757 -1.9459 0
M  V30 40 H 2.1361 -1.6599 0.9051 0
M  V30 41 H -1.3155 -1.8269 0.2794 0
M  V30 42 H -2.4935 -2.6909 1.2847 0
M  V30 43 H -2.8259 -2.4687 -0.4378 0
M  V30 44 H 2.0596 0.0497 2.4412 0
M  V30 45 H 1.346 -0.2321 4.0068 0
M  V30 46 H -1.1001 -1.9805 3.4382 0
M  V30 47 H -0.2403 -3.5033 3.2296 0
M  V30 48 H 0.2566 -2.3987 4.5028 0
M  V30 49 H -0.2536 0.5895 1.4975 0
M  V30 50 H -0.923 0.4006 3.1098 0
M  V30 51 H 2.2518 4.22 1.3787 0
M  V30 52 H 1.8417 4.1581 3.0819 0
M  V30 53 H -0.4862 4.7875 2.6247 0
M  V30 54 H 0.5911 5.9909 1.9216 0
M  V30 55 H -2.3541 5.3149 1.2634 0
M  V30 56 H -1.3845 6.6501 0.6079 0
M  V30 57 H 0.8023 6.0927 -0.5313 0
M  V30 58 H 1.2767 4.3866 -0.6594 0
M  V30 59 H -3.2305 6.1261 -0.9273 0
M  V30 60 H -2.7495 4.4265 -1.0264 0
M  V30 61 H 0.3014 5.2399 -2.7802 0
M  V30 62 H -0.6532 3.9002 -2.1303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 5 7
M  V30 32 1 10 11
M  V30 33 1 30 31
M  V30 34 1 5 32
M  V30 35 1 5 33
M  V30 36 1 8 34
M  V30 37 1 12 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 16 42
M  V30 45 1 16 43
M  V30 46 1 18 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 20 50
M  V30 53 1 24 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 25 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 61 1 29 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281078

>  <SMILES>
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C

>  <DRUGBANK_ID>
DB00688

$$$$
DB00434
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.08 -3.606 0.3201 0
M  V30 2 C -0.4047 -2.6804 1.4201 0
M  V30 3 C -0.0208 -2.8707 -0.9556 0
M  V30 4 C -1.0685 -4.6806 0.2465 0
M  V30 5 C 0.6193 -1.5383 1.5354 0
M  V30 6 C 1.0161 -1.735 -0.9203 0
M  V30 7 C 0.7491 -0.7687 0.227 0
M  V30 8 C 0.5875 0.575 0.0933 0
M  V30 9 C 0.2207 1.4224 1.2567 0
M  V30 10 C 0.6247 1.2222 -1.2429 0
M  V30 11 C -1.0368 2.0574 1.2997 0
M  V30 12 C 1.1494 1.6401 2.2879 0
M  V30 13 C -0.5398 1.8111 -1.7753 0
M  V30 14 C 1.8347 1.3005 -1.9521 0
M  V30 15 C -2.0563 1.9032 0.2432 0
M  V30 16 C -1.3592 2.8454 2.4158 0
M  V30 17 C 0.8181 2.439 3.3816 0
M  V30 18 C -1.8424 1.7972 -1.0805 0
M  V30 19 C -0.4767 2.4082 -3.0441 0
M  V30 20 C 1.8826 1.9116 -3.2044 0
M  V30 21 C -0.4379 3.0353 3.4488 0
M  V30 22 C 0.726 2.4586 -3.753 0
M  V30 23 H -0.4062 -3.2306 2.3692 0
M  V30 24 H -1.4099 -2.2569 1.2883 0
M  V30 25 H 0.2608 -3.5613 -1.7599 0
M  V30 26 H -1.0059 -2.4572 -1.2123 0
M  V30 27 H -1.0865 -5.2505 1.1822 0
M  V30 28 H -2.0794 -4.3036 0.0531 0
M  V30 29 H -0.807 -5.389 -0.5472 0
M  V30 30 H 0.314 -0.9094 2.3755 0
M  V30 31 H 1.6031 -1.9496 1.7964 0
M  V30 32 H 2.0215 -2.157 -0.793 0
M  V30 33 H 1.0049 -1.2519 -1.9004 0
M  V30 34 H 2.134 1.1811 2.2395 0
M  V30 35 H 2.7428 0.8794 -1.5273 0
M  V30 36 H -3.0857 1.9024 0.5955 0
M  V30 37 H -2.3284 3.3349 2.4818 0
M  V30 38 H 1.5403 2.5962 4.1782 0
M  V30 39 H -2.7095 1.716 -1.7326 0
M  V30 40 H -1.3639 2.857 -3.4851 0
M  V30 41 H 2.8216 1.9614 -3.749 0
M  V30 42 H -0.6994 3.6578 4.3007 0
M  V30 43 H 0.76 2.9347 -4.7295 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 2 19 22
M  V30 22 1 6 7
M  V30 23 2 15 18
M  V30 24 1 17 21
M  V30 25 1 20 22
M  V30 26 1 2 23
M  V30 27 1 2 24
M  V30 28 1 3 25
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 12 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 22 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2913

>  <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00434

$$$$
DB00220
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.1134 0.638 3.5931 0
M  V30 2 C 3.8368 2.2663 3.5354 0
M  V30 3 C 1.6634 0.9231 2.507 0
M  V30 4 C 5.086 2.4434 2.9338 0
M  V30 5 C 3.1835 3.3665 4.0999 0
M  V30 6 C 0.8628 -0.3762 2.2637 0 CFG=2
M  V30 7 C 5.6669 3.7122 2.8785 0
M  V30 8 C 3.7655 4.6348 4.0448 0
M  V30 9 N 1.7375 -1.4283 1.7246 0
M  V30 10 C -0.3851 -0.049 1.3842 0 CFG=2
M  V30 11 C 5.0053 4.8074 3.4316 0
M  V30 12 C 1.3389 -2.7175 1.4667 0
M  V30 13 O -1.4237 -1.0192 1.5994 0
M  V30 14 C -0.0703 0.0693 -0.1333 0
M  V30 15 O 0.1712 -3.0829 1.4778 0
M  V30 16 C 2.4461 -3.6606 1.1698 0
M  V30 17 N -0.8423 1.0667 -0.9125 0
M  V30 18 C 2.4747 -4.4092 -0.0201 0
M  V30 19 C 3.4624 -3.7946 2.1309 0
M  V30 20 C -2.314 0.8528 -0.9127 0 CFG=2
M  V30 21 C -0.4888 2.4383 -0.518 0
M  V30 22 C 3.5349 -5.3089 -0.1986 0
M  V30 23 C 1.3879 -4.295 -1.0524 0
M  V30 24 C 4.5146 -4.682 1.917 0
M  V30 25 C -2.6917 -0.5377 -1.4929 0
M  V30 26 C -3.0322 1.9016 -1.7895 0
M  V30 27 C -1.1357 3.5169 -1.3992 0 CFG=2
M  V30 28 O 3.5686 -6.0711 -1.3335 0
M  V30 29 C 4.5502 -5.4431 0.7511 0
M  V30 30 O -2.6912 -0.7873 -2.6961 0
M  V30 31 N -3.0497 -1.4589 -0.5288 0
M  V30 32 C -2.6627 3.3411 -1.4098 0 CFG=1
M  V30 33 C -0.5427 3.5353 -2.8184 0
M  V30 34 C -3.5149 -2.8269 -0.7868 0
M  V30 35 C -3.3344 4.3712 -2.3301 0
M  V30 36 C -1.2146 4.5946 -3.6886 0
M  V30 37 C -4.7666 -2.8297 -1.6795 0
M  V30 38 C -2.4035 -3.6649 -1.4315 0
M  V30 39 C -3.8891 -3.4659 0.5635 0
M  V30 40 C -2.7287 4.4186 -3.7316 0
M  V30 41 H 1.0183 1.6753 2.9733 0
M  V30 42 H 2.0313 1.3277 1.5579 0
M  V30 43 H 5.6174 1.5985 2.5028 0
M  V30 44 H 2.2241 3.2473 4.5969 0
M  V30 45 H 0.4996 -0.7604 3.2268 0
M  V30 46 H 6.6376 3.8448 2.4072 0
M  V30 47 H 3.2548 5.487 4.4866 0
M  V30 48 H 2.7332 -1.2302 1.707 0
M  V30 49 H -0.8105 0.8861 1.7602 0
M  V30 50 H 5.4598 5.7944 3.3913 0
M  V30 51 H -0.9882 -1.9043 1.5363 0
M  V30 52 H 0.989 0.3159 -0.2747 0
M  V30 53 H -0.195 -0.9114 -0.6079 0
M  V30 54 H 3.424 -3.2269 3.0585 0
M  V30 55 H -2.707 0.9404 0.1083 0
M  V30 56 H -0.7824 2.6307 0.521 0
M  V30 57 H 0.6001 2.5671 -0.564 0
M  V30 58 H 0.5591 -4.9603 -0.7929 0
M  V30 59 H 1.7479 -4.561 -2.0515 0
M  V30 60 H 1.0197 -3.2671 -1.1305 0
M  V30 61 H 5.2969 -4.7907 2.6641 0
M  V30 62 H -4.1178 1.7673 -1.6918 0
M  V30 63 H -2.8051 1.7213 -2.8471 0
M  V30 64 H -0.912 4.4911 -0.9414 0
M  V30 65 H 4.3342 -6.667 -1.2968 0
M  V30 66 H 5.3699 -6.1396 0.6008 0
M  V30 67 H -2.7784 -1.2306 0.429 0
M  V30 68 H -3.037 3.5167 -0.3914 0
M  V30 69 H -0.6441 2.5554 -3.2994 0
M  V30 70 H 0.5323 3.7457 -2.7654 0
M  V30 71 H -3.2335 5.3648 -1.874 0
M  V30 72 H -4.4101 4.1707 -2.4013 0
M  V30 73 H -0.9754 5.5914 -3.2974 0
M  V30 74 H -0.8092 4.5472 -4.7056 0
M  V30 75 H -4.5549 -2.4587 -2.6872 0
M  V30 76 H -5.1729 -3.842 -1.787 0
M  V30 77 H -5.5531 -2.1946 -1.2555 0
M  V30 78 H -2.7151 -4.7074 -1.5604 0
M  V30 79 H -2.1197 -3.2821 -2.417 0
M  V30 80 H -1.5048 -3.6565 -0.8071 0
M  V30 81 H -4.6711 -2.888 1.0701 0
M  V30 82 H -3.0251 -3.5037 1.2372 0
M  V30 83 H -4.2567 -4.4901 0.4343 0
M  V30 84 H -2.9764 3.5014 -4.2781 0
M  V30 85 H -3.1767 5.2461 -4.2941 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 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 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 8 11
M  V30 41 1 24 29
M  V30 42 1 27 32
M  V30 43 1 36 40
M  V30 44 1 3 41
M  V30 45 1 3 42
M  V30 46 1 4 43
M  V30 47 1 5 44
M  V30 48 1 6 45
M  V30 49 1 7 46
M  V30 50 1 8 47
M  V30 51 1 9 48
M  V30 52 1 10 49
M  V30 53 1 11 50
M  V30 54 1 13 51
M  V30 55 1 14 52
M  V30 56 1 14 53
M  V30 57 1 19 54
M  V30 58 1 20 55
M  V30 59 1 21 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 27 64
M  V30 68 1 28 65
M  V30 69 1 29 66
M  V30 70 1 31 67
M  V30 71 1 32 68
M  V30 72 1 33 69
M  V30 73 1 33 70
M  V30 74 1 35 71
M  V30 75 1 35 72
M  V30 76 1 36 73
M  V30 77 1 36 74
M  V30 78 1 37 75
M  V30 79 1 37 76
M  V30 80 1 37 77
M  V30 81 1 38 78
M  V30 82 1 38 79
M  V30 83 1 38 80
M  V30 84 1 39 81
M  V30 85 1 39 82
M  V30 86 1 39 83
M  V30 87 1 40 84
M  V30 88 1 40 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 20 27 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
64143

>  <SMILES>
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

>  <DRUGBANK_ID>
DB00220

$$$$
DB00400
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.6802 0.974 -2.5989 0
M  V30 2 C -1.5877 -0.2312 -2.0156 0
M  V30 3 C -1.5649 -1.5282 -2.5626 0
M  V30 4 C -0.7093 0.0786 -0.9894 0
M  V30 5 O -2.4548 -1.7756 -3.5775 0
M  V30 6 C -0.6521 -2.481 -2.0604 0
M  V30 7 O -0.637 1.3057 -0.3775 0
M  V30 8 C 0.1717 -0.8709 -0.5145 0
M  V30 9 C -2.494 -3.0825 -4.1342 0
M  V30 10 C 0.2328 -2.1599 -1.0218 0
M  V30 11 C 0.4072 1.2155 0.6404 0 CFG=2
M  V30 12 C 0.9228 -0.2226 0.5388 0
M  V30 13 O 1.1517 -3.0033 -0.4755 0
M  V30 14 C -0.2646 1.4905 1.9815 0
M  V30 15 C 1.4993 2.2515 0.2728 0 CFG=1
M  V30 16 O 1.7953 -0.75 1.2063 0
M  V30 17 C 1.1874 -4.3457 -0.9397 0
M  V30 18 O -0.9045 0.3864 2.5186 0
M  V30 19 C -0.2346 2.7106 2.5489 0
M  V30 20 C 0.9418 3.6685 0.4651 0
M  V30 21 C 2.8123 2.0969 1.0549 0
M  V30 22 C -1.5311 0.5152 3.7901 0
M  V30 23 C 0.3926 3.8648 1.8596 0
M  V30 24 O 0.4002 4.9604 2.4155 0
M  V30 25 H -0.631 -3.4766 -2.4864 0
M  V30 26 H -1.5433 -3.3338 -4.6152 0
M  V30 27 H -3.2701 -3.0942 -4.9054 0
M  V30 28 H -2.7654 -3.826 -3.3777 0
M  V30 29 H 1.7447 2.1465 -0.793 0
M  V30 30 H 0.2322 -4.8507 -0.7621 0
M  V30 31 H 1.9564 -4.8766 -0.3708 0
M  V30 32 H 1.4661 -4.388 -1.9976 0
M  V30 33 H -0.6913 2.951 3.4998 0
M  V30 34 H 0.132 3.8705 -0.2454 0
M  V30 35 H 1.7281 4.4119 0.2912 0
M  V30 36 H 3.3426 1.1882 0.755 0
M  V30 37 H 2.6506 2.0553 2.1363 0
M  V30 38 H 3.4876 2.9346 0.8487 0
M  V30 39 H -0.801 0.7826 4.5607 0
M  V30 40 H -1.9594 -0.4561 4.0535 0
M  V30 41 H -2.3468 1.2442 3.7513 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 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 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 8 10
M  V30 25 1 11 12
M  V30 26 1 20 23
M  V30 27 1 6 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 15 29
M  V30 32 1 17 30
M  V30 33 1 17 31
M  V30 34 1 17 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441140

>  <SMILES>
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

>  <DRUGBANK_ID>
DB00400

$$$$
DB00519
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4613 -0.8728 -0.9522 0
M  V30 2 C -1.5785 -0.1282 -1.3579 0
M  V30 3 O -0.5152 -0.6359 -2.0118 0
M  V30 4 C -1.6228 1.4027 -1.2802 0 CFG=1
M  V30 5 N -0.3628 2.0942 -1.6203 0
M  V30 6 C -2.6221 1.9318 -2.3311 0
M  V30 7 C 0.6664 2.3994 -0.7455 0
M  V30 8 C -0.4664 2.7254 -2.9275 0 CFG=2
M  V30 9 C -1.7149 2.086 -3.5424 0 CFG=2
M  V30 10 O 1.5936 3.1389 -1.0873 0
M  V30 11 C 0.6107 1.8133 0.6992 0 CFG=1
M  V30 12 C 0.6764 2.5905 -3.9293 0
M  V30 13 C -2.1923 2.9069 -4.7251 0
M  V30 14 N 0.8081 0.3526 0.6212 0
M  V30 15 C 1.6396 2.5242 1.5829 0
M  V30 16 C 0.2931 3.3258 -5.226 0
M  V30 17 C -1.0808 2.9219 -5.7861 0
M  V30 18 C 0.6444 -0.3729 1.9046 0 CFG=2
M  V30 19 C 1.972 -0.4029 2.6778 0
M  V30 20 C 0.2293 -1.8139 1.5693 0
M  V30 21 O 3.0756 -0.4881 2.1529 0
M  V30 22 O 1.7389 -0.3281 4.0186 0
M  V30 23 C -0.2003 -2.6113 2.8055 0
M  V30 24 C 2.9048 -0.3513 4.8553 0
M  V30 25 C -0.6786 -3.9922 2.4292 0
M  V30 26 C 3.4665 1.0492 5.0119 0
M  V30 27 C -1.9807 -4.1849 1.947 0
M  V30 28 C 0.1803 -5.0945 2.5276 0
M  V30 29 C -2.4179 -5.4587 1.5812 0
M  V30 30 C -0.2594 -6.3678 2.1619 0
M  V30 31 C -1.5581 -6.5498 1.6902 0
M  V30 32 H -0.6201 -1.606 -1.9382 0
M  V30 33 H -1.9408 1.6734 -0.27 0
M  V30 34 H -3.0215 2.9053 -2.0216 0
M  V30 35 H -3.4607 1.255 -2.5206 0
M  V30 36 H -0.6371 3.7934 -2.7273 0
M  V30 37 H -1.4799 1.0753 -3.9091 0
M  V30 38 H -0.3818 2.034 1.1056 0
M  V30 39 H 1.6057 3.0176 -3.5407 0
M  V30 40 H 0.8801 1.5338 -4.1413 0
M  V30 41 H -2.4275 3.9327 -4.4171 0
M  V30 42 H -3.1059 2.4761 -5.149 0
M  V30 43 H 1.7489 0.1638 0.2543 0
M  V30 44 H 1.5296 3.6122 1.5065 0
M  V30 45 H 2.6654 2.2789 1.2861 0
M  V30 46 H 1.5099 2.2655 2.6378 0
M  V30 47 H 1.0632 3.1531 -5.9863 0
M  V30 48 H 0.284 4.4053 -5.0272 0
M  V30 49 H -1.3593 3.5989 -6.6016 0
M  V30 50 H -0.9973 1.9191 -6.2242 0
M  V30 51 H -0.1337 0.1112 2.5062 0
M  V30 52 H 1.0512 -2.3395 1.0637 0
M  V30 53 H -0.6071 -1.7932 0.86 0
M  V30 54 H 0.6284 -2.7005 3.5173 0
M  V30 55 H -1.0043 -2.0862 3.3368 0
M  V30 56 H 3.6586 -1.0462 4.468 0
M  V30 57 H 2.5887 -0.7321 5.8321 0
M  V30 58 H 4.3155 1.0517 5.7012 0
M  V30 59 H 3.798 1.4499 4.0488 0
M  V30 60 H 2.6991 1.731 5.3932 0
M  V30 61 H -2.6611 -3.3414 1.8478 0
M  V30 62 H 1.1987 -4.9691 2.8881 0
M  V30 63 H -3.4293 -5.5981 1.2084 0
M  V30 64 H 0.4127 -7.2179 2.2432 0
M  V30 65 H -1.8992 -7.5413 1.4047 0
M  V30 END ATOM
M  V30 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 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 8 9
M  V30 32 1 16 17
M  V30 33 1 30 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 15 44
M  V30 47 1 15 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 16 48
M  V30 51 1 17 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 23 54
M  V30 57 1 23 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 26 60
M  V30 63 1 27 61
M  V30 64 1 28 62
M  V30 65 1 29 63
M  V30 66 1 30 64
M  V30 67 1 31 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 8 9 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5484727

>  <SMILES>
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O

>  <DRUGBANK_ID>
DB00519

$$$$
DB00829
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4946 -2.0306 2.3558 0
M  V30 2 C 2.0417 -1.1433 2.1149 0
M  V30 3 C 1.7405 -0.6373 0.8543 0
M  V30 4 C 1.1764 -0.9311 3.1826 0
M  V30 5 C 0.5495 0.0806 0.6523 0
M  V30 6 C 9.0E-4 -0.2001 2.9897 0
M  V30 7 C 0.2754 0.6042 -0.7169 0
M  V30 8 C -0.3278 0.3187 1.7259 0
M  V30 9 N -0.089 1.8203 -0.9593 0
M  V30 10 C 0.4431 -0.3152 -1.8871 0
M  V30 11 N -1.5247 1.0736 1.5844 0
M  V30 12 C -0.3153 2.7241 0.1722 0
M  V30 13 C 0.1379 -1.6791 -1.7915 0
M  V30 14 C 0.8858 0.2112 -3.1067 0
M  V30 15 C -1.5814 2.293 0.905 0
M  V30 16 C -2.733 0.6004 2.2416 0
M  V30 17 C 0.3041 -2.5111 -2.9009 0
M  V30 18 C 1.0502 -0.6238 -4.2127 0
M  V30 19 O -2.5885 3.0056 0.91 0
M  V30 20 C 0.7635 -1.9843 -4.1078 0
M  V30 21 H 2.4378 -0.7935 0.0342 0
M  V30 22 H 1.4139 -1.3189 4.1705 0
M  V30 23 H -0.6423 -0.0231 3.8489 0
M  V30 24 H 0.5417 2.7815 0.8521 0
M  V30 25 H -0.4751 3.735 -0.2186 0
M  V30 26 H -0.247 -2.1065 -0.87 0
M  V30 27 H 1.1025 1.2734 -3.1988 0
M  V30 28 H -3.6235 0.948 1.7083 0
M  V30 29 H -2.764 1.0006 3.2598 0
M  V30 30 H -2.7543 -0.4937 2.2637 0
M  V30 31 H 0.0661 -3.5695 -2.8276 0
M  V30 32 H 1.3955 -0.2103 -5.1569 0
M  V30 33 H 0.8876 -2.6326 -4.9719 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 6 8
M  V30 21 1 12 15
M  V30 22 1 18 20
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 6 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 16 28
M  V30 31 1 16 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 20 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3016

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

>  <DRUGBANK_ID>
DB00829

$$$$
DB00675
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9724 -2.3672 1.3409 0
M  V30 2 C 1.1204 -1.4066 0.8715 0
M  V30 3 C 2.9866 -1.9499 2.2557 0
M  V30 4 C 0.1282 -1.88 0.0103 0
M  V30 5 C 1.1672 -0.046 1.1739 0
M  V30 6 C 3.8448 -3.1633 2.6668 0
M  V30 7 C -0.8073 -1.0065 -0.5501 0
M  V30 8 C 0.2298 0.8312 0.6156 0
M  V30 9 N 3.1368 -4.2302 3.406 0
M  V30 10 C -0.7573 0.361 -0.2598 0
M  V30 11 C 2.636 -3.7738 4.7015 0
M  V30 12 C 4.0164 -5.3865 3.5858 0
M  V30 13 C -1.7641 1.286 -0.8509 0
M  V30 14 C -3.1829 1.1868 -0.4215 0
M  V30 15 C -1.409 2.2231 -1.7745 0
M  V30 16 C -3.5744 1.7011 0.821 0
M  V30 17 C -4.1367 0.5629 -1.2368 0
M  V30 18 C -0.0129 2.3531 -2.267 0
M  V30 19 C -2.3523 3.2589 -2.3752 0
M  V30 20 C -4.9041 1.6043 1.2358 0
M  V30 21 C -5.4657 0.4678 -0.8203 0
M  V30 22 C 0.7667 3.4609 -1.9078 0
M  V30 23 C 0.5409 1.3741 -3.1027 0
M  V30 24 C -2.728 2.9446 -3.8189 0
M  V30 25 C -5.8486 0.9896 0.4146 0
M  V30 26 C 2.0775 3.5847 -2.3731 0
M  V30 27 C 1.8521 1.498 -3.5658 0
M  V30 28 C 2.6193 2.6032 -3.2013 0
M  V30 29 H 2.5438 -1.474 3.1375 0
M  V30 30 H 3.6468 -1.2283 1.7581 0
M  V30 31 H 0.0827 -2.9406 -0.224 0
M  V30 32 H 1.9182 0.3691 1.8364 0
M  V30 33 H 4.2414 -3.5989 1.7404 0
M  V30 34 H 4.7015 -2.8056 3.2525 0
M  V30 35 H -1.5701 -1.4017 -1.2154 0
M  V30 36 H 0.2793 1.8886 0.8633 0
M  V30 37 H 1.8679 -3.0037 4.5813 0
M  V30 38 H 3.4357 -3.3751 5.3359 0
M  V30 39 H 2.152 -4.5972 5.2395 0
M  V30 40 H 4.9031 -5.1418 4.1818 0
M  V30 41 H 4.3476 -5.7751 2.6163 0
M  V30 42 H 3.4821 -6.2047 4.0818 0
M  V30 43 H -2.8446 2.178 1.4705 0
M  V30 44 H -3.8465 0.1473 -2.1984 0
M  V30 45 H -1.8954 4.2556 -2.334 0
M  V30 46 H -3.2731 3.3549 -1.7902 0
M  V30 47 H -5.2013 2.0056 2.2011 0
M  V30 48 H -6.2008 -0.0161 -1.4578 0
M  V30 49 H 0.3598 4.2297 -1.2556 0
M  V30 50 H -0.0465 0.5066 -3.3935 0
M  V30 51 H -3.4457 3.6843 -4.1884 0
M  V30 52 H -3.1882 1.9555 -3.9066 0
M  V30 53 H -1.8536 2.9741 -4.4769 0
M  V30 54 H -6.883 0.913 0.7397 0
M  V30 55 H 2.6757 4.4455 -2.0871 0
M  V30 56 H 2.2737 0.7297 -4.208 0
M  V30 57 H 3.6402 2.6977 -3.5613 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 26 28
M  V30 28 1 8 10
M  V30 29 1 21 25
M  V30 30 1 27 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 7 35
M  V30 38 1 8 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 11 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 24 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 28 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2733526

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

>  <DRUGBANK_ID>
DB00675

$$$$
DB00178
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 2.3835 0.2381 -1.5885 0
M  V30 2 C 1.3087 -0.289 -1.8261 0
M  V30 3 O 1.0394 -1.5403 -1.3855 0
M  V30 4 C 0.1241 0.2994 -2.5998 0 CFG=1
M  V30 5 N -0.0396 1.7561 -2.4835 0
M  V30 6 C 0.2756 0.0432 -4.0981 0
M  V30 7 C -0.6387 2.442 -1.437 0
M  V30 8 C 0.2631 2.4375 -3.7388 0 CFG=2
M  V30 9 C 0.8068 1.3536 -4.6755 0 CFG=1
M  V30 10 O -0.8521 3.6556 -1.5174 0
M  V30 11 C -1.0708 1.6415 -0.1686 0 CFG=1
M  V30 12 C 1.3755 3.4794 -3.6719 0
M  V30 13 C 2.335 1.4988 -4.6677 0
M  V30 14 N 0.1212 1.0207 0.4272 0
M  V30 15 C -1.7877 2.5656 0.8191 0
M  V30 16 C 2.6613 2.6758 -3.7552 0
M  V30 17 C -0.0628 0.1661 1.6167 0 CFG=2
M  V30 18 C 1.2887 -0.5378 1.8782 0
M  V30 19 C -1.1574 -0.9059 1.4652 0
M  V30 20 O 1.78 -1.406 1.1614 0
M  V30 21 O 1.8603 -0.0449 3.014 0
M  V30 22 C -1.3226 -1.7523 2.735 0
M  V30 23 C 3.1411 -0.6093 3.3194 0
M  V30 24 C -2.4601 -2.7336 2.5991 0
M  V30 25 C 3.6522 0.0382 4.5915 0
M  V30 26 C -3.7281 -2.4312 3.1127 0
M  V30 27 C -2.2683 -3.951 1.9318 0
M  V30 28 C -4.7821 -3.3351 2.9695 0
M  V30 29 C -3.3235 -4.8531 1.7895 0
M  V30 30 C -4.5796 -4.5455 2.309 0
M  V30 31 H 1.6951 -1.6824 -0.6568 0
M  V30 32 H -0.7873 -0.1785 -2.2236 0
M  V30 33 H -0.7179 -0.1468 -4.5244 0
M  V30 34 H 0.9066 -0.8179 -4.3395 0
M  V30 35 H -0.6693 2.8769 -4.1118 0
M  V30 36 H 0.4452 1.4937 -5.7011 0
M  V30 37 H -1.7762 0.8795 -0.516 0
M  V30 38 H 1.3075 4.1405 -4.5448 0
M  V30 39 H 1.3496 4.104 -2.775 0
M  V30 40 H 2.6765 1.7254 -5.6853 0
M  V30 41 H 2.8583 0.5895 -4.3563 0
M  V30 42 H 0.8168 1.7453 0.6262 0
M  V30 43 H -2.6319 3.0695 0.3348 0
M  V30 44 H -1.1158 3.3438 1.1993 0
M  V30 45 H -2.1883 2.0137 1.6751 0
M  V30 46 H 2.9491 2.3258 -2.76 0
M  V30 47 H 3.4936 3.273 -4.1406 0
M  V30 48 H -0.2976 0.7988 2.4815 0
M  V30 49 H -0.9329 -1.5602 0.6131 0
M  V30 50 H -2.1211 -0.4303 1.2475 0
M  V30 51 H -0.4047 -2.3087 2.9596 0
M  V30 52 H -1.5015 -1.1004 3.5995 0
M  V30 53 H 3.8379 -0.4114 2.4972 0
M  V30 54 H 3.0419 -1.6903 3.4685 0
M  V30 55 H 4.6318 -0.3621 4.8668 0
M  V30 56 H 3.736 1.1228 4.4652 0
M  V30 57 H 2.9548 -0.1329 5.4183 0
M  V30 58 H -3.9046 -1.4898 3.6278 0
M  V30 59 H -1.2945 -4.2027 1.5168 0
M  V30 60 H -5.7624 -3.0945 3.3727 0
M  V30 61 H -3.1654 -5.7954 1.2717 0
M  V30 62 H -5.4009 -5.2485 2.1977 0
M  V30 END ATOM
M  V30 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 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 8 9
M  V30 31 1 13 16
M  V30 32 1 29 30
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 9 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 12 39
M  V30 42 1 13 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 19 49
M  V30 52 1 19 50
M  V30 53 1 22 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 23 54
M  V30 57 1 25 55
M  V30 58 1 25 56
M  V30 59 1 25 57
M  V30 60 1 26 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 8 9 11 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5362129

>  <SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC

>  <DRUGBANK_ID>
DB00178

$$$$
DB00719
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.8003 -2.1619 -1.6011 0
M  V30 2 C 0.0882 -1.1423 -1.4377 0
M  V30 3 C -0.9099 -2.7167 -2.8241 0
M  V30 4 C 0.1711 -0.6083 -0.0506 0
M  V30 5 C 0.9006 -0.6695 -2.4788 0
M  V30 6 C -0.1682 -2.3134 -3.9147 0
M  V30 7 C 1.4994 -0.5285 0.603 0
M  V30 8 C -0.9243 -0.1107 0.5886 0
M  V30 9 C 0.7468 -1.2832 -3.7351 0
M  V30 10 C 1.9619 0.4079 -2.3716 0
M  V30 11 C 2.4393 0.391 0.1068 0
M  V30 12 C 1.8387 -1.3726 1.6678 0
M  V30 13 C -2.3229 -0.0445 -0.0141 0
M  V30 14 C -0.9132 0.4977 1.9864 0
M  V30 15 C 2.0837 1.2403 -1.0885 0
M  V30 16 C 3.7002 0.4781 0.7103 0
M  V30 17 C 3.0976 -1.279 2.2604 0
M  V30 18 C -2.927 1.3685 0.091 0
M  V30 19 C -1.5645 1.8921 2.0109 0
M  V30 20 C 4.0241 -0.3514 1.7855 0
M  V30 21 N -2.9209 1.9565 1.4413 0
M  V30 22 C -3.9116 1.3293 2.3134 0
M  V30 23 H -1.6336 -3.5223 -2.9034 0
M  V30 24 H -0.2907 -2.794 -4.8784 0
M  V30 25 H 1.3539 -0.9623 -4.5791 0
M  V30 26 H 1.7917 1.1164 -3.1937 0
M  V30 27 H 2.9313 -0.0729 -2.5631 0
M  V30 28 H 1.121 -2.1025 2.0351 0
M  V30 29 H -2.9626 -0.7683 0.5054 0
M  V30 30 H -2.3451 -0.3145 -1.0727 0
M  V30 31 H -1.4474 -0.1794 2.6642 0
M  V30 32 H 0.0938 0.6063 2.3975 0
M  V30 33 H 2.8597 2.0017 -1.2393 0
M  V30 34 H 1.1588 1.7973 -0.891 0
M  V30 35 H 4.441 1.1841 0.3429 0
M  V30 36 H 3.3561 -1.9318 3.0899 0
M  V30 37 H -2.3648 2.0399 -0.5724 0
M  V30 38 H -3.9498 1.3586 -0.3066 0
M  V30 39 H -0.9264 2.5883 1.4497 0
M  V30 40 H -1.5742 2.2728 3.0401 0
M  V30 41 H 5.0055 -0.2812 2.2478 0
M  V30 42 H -3.9242 1.8229 3.2917 0
M  V30 43 H -3.7368 0.2611 2.475 0
M  V30 44 H -4.917 1.4486 1.894 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 2 5 9
M  V30 9 1 5 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 6 9
M  V30 23 1 11 15
M  V30 24 1 17 20
M  V30 25 1 19 21
M  V30 26 1 3 23
M  V30 27 1 6 24
M  V30 28 1 9 25
M  V30 29 1 10 26
M  V30 30 1 10 27
M  V30 31 1 12 28
M  V30 32 1 13 29
M  V30 33 1 13 30
M  V30 34 1 14 31
M  V30 35 1 14 32
M  V30 36 1 15 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 22 42
M  V30 46 1 22 43
M  V30 47 1 22 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
19861

>  <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2

>  <DRUGBANK_ID>
DB00719

$$$$
DB00295
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0561 -2.3572 -1.1374 0
M  V30 2 C 0.952 -2.0698 0.2008 0
M  V30 3 C 0.2648 -1.2991 -1.7863 0 CFG=2
M  V30 4 C 1.2116 -2.9214 1.2521 0
M  V30 5 C 0.4518 -0.8052 0.4274 0
M  V30 6 C 0.2955 -0.06 -0.8655 0 CFG=2
M  V30 7 C -1.1616 -1.8288 -2.1286 0 CFG=1
M  V30 8 O 1.7077 -4.1654 1.0104 0
M  V30 9 C 0.9148 -2.4892 2.5486 0
M  V30 10 C 0.0694 -0.3723 1.6864 0
M  V30 11 C -0.9638 0.8104 -0.7786 0 CFG=1
M  V30 12 C 1.5443 0.8278 -1.095 0
M  V30 13 O -1.2693 -3.2424 -1.965 0
M  V30 14 C -2.3067 -1.1971 -1.3901 0
M  V30 15 C 0.3243 -1.2262 2.7629 0
M  V30 16 C -0.715 0.9087 1.8056 0
M  V30 17 C -2.2353 -0.0024 -0.783 0
M  V30 18 C -0.7642 1.731 0.4773 0 CFG=1
M  V30 19 C 1.2823 2.3145 -0.8013 0
M  V30 20 N 0.4968 2.5201 0.4143 0
M  V30 21 C 0.267 3.9398 0.6684 0
M  V30 22 H 0.7683 -1.0878 -2.738 0
M  V30 23 H -1.3428 -1.6341 -3.1931 0
M  V30 24 H 1.8378 -4.6178 1.8587 0
M  V30 25 H 1.0941 -3.1333 3.4044 0
M  V30 26 H -1.0383 1.4519 -1.6685 0
M  V30 27 H 1.8663 0.7627 -2.1419 0
M  V30 28 H 2.3953 0.4864 -0.4906 0
M  V30 29 H -0.4751 -3.5229 -1.4676 0
M  V30 30 H -3.2498 -1.7387 -1.4003 0
M  V30 31 H 0.0437 -0.9319 3.7717 0
M  V30 32 H -0.3123 1.5187 2.624 0
M  V30 33 H -1.7436 0.644 2.0839 0
M  V30 34 H -3.1224 0.4152 -0.3135 0
M  V30 35 H -1.6257 2.4107 0.5363 0
M  V30 36 H 0.7827 2.7735 -1.665 0
M  V30 37 H 2.2535 2.8163 -0.7075 0
M  V30 38 H -0.3483 4.4002 -0.1127 0
M  V30 39 H -0.2317 4.084 1.6333 0
M  V30 40 H 1.2174 4.4822 0.7236 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 5 6
M  V30 22 1 10 15
M  V30 23 2 14 17
M  V30 24 1 16 18
M  V30 25 1 19 20
M  V30 26 1 3 22
M  V30 27 1 7 23
M  V30 28 1 8 24
M  V30 29 1 9 25
M  V30 30 1 11 26
M  V30 31 1 12 27
M  V30 32 1 12 28
M  V30 33 1 13 29
M  V30 34 1 14 30
M  V30 35 1 15 31
M  V30 36 1 16 32
M  V30 37 1 16 33
M  V30 38 1 17 34
M  V30 39 1 18 35
M  V30 40 1 19 36
M  V30 41 1 19 37
M  V30 42 1 21 38
M  V30 43 1 21 39
M  V30 44 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 6 7 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288826

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

>  <DRUGBANK_ID>
DB00295

$$$$
DB00231
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 Cl -2.032 -3.66 -2.1947 0
M  V30 2 C -1.9403 -2.2458 -1.2213 0
M  V30 3 C -0.7804 -1.4771 -1.2251 0
M  V30 4 C -3.0277 -1.8742 -0.4378 0
M  V30 5 C -0.6997 -0.3264 -0.4233 0
M  V30 6 C -2.958 -0.7193 0.3464 0
M  V30 7 C 0.5632 0.4676 -0.468 0
M  V30 8 C -1.7975 0.0714 0.3631 0
M  V30 9 N 0.602 1.7493 -0.6298 0
M  V30 10 C 1.8693 -0.2518 -0.3323 0
M  V30 11 N -1.7768 1.2459 1.1644 0
M  V30 12 C -0.6593 2.4809 -0.7222 0 CFG=1
M  V30 13 C 2.9847 0.2301 -1.028 0
M  V30 14 C 2.0003 -1.3739 0.4959 0
M  V30 15 C -1.285 2.4729 0.7058 0
M  V30 16 C -2.3368 1.1881 2.506 0
M  V30 17 O -0.4738 3.8123 -1.1752 0
M  V30 18 C 4.2141 -0.421 -0.9184 0
M  V30 19 C 3.2327 -2.0222 0.6022 0
M  V30 20 O -1.3323 3.4998 1.3916 0
M  V30 21 C 4.3362 -1.5483 -0.1069 0
M  V30 22 H 0.0531 -1.7692 -1.8601 0
M  V30 23 H -3.9379 -2.4695 -0.4405 0
M  V30 24 H -3.8341 -0.4368 0.9263 0
M  V30 25 H -1.3523 2.0222 -1.4355 0
M  V30 26 H 2.8997 1.1134 -1.6578 0
M  V30 27 H 1.1621 -1.7462 1.078 0
M  V30 28 H -1.8646 1.931 3.1562 0
M  V30 29 H -3.4075 1.4084 2.453 0
M  V30 30 H -2.1757 0.1988 2.946 0
M  V30 31 H 0.0992 4.2071 -0.4941 0
M  V30 32 H 5.0769 -0.0444 -1.4623 0
M  V30 33 H 3.336 -2.8927 1.2456 0
M  V30 34 H 5.2959 -2.0519 -0.0196 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 6 8
M  V30 22 1 12 15
M  V30 23 1 19 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 12 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 16 28
M  V30 31 1 16 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 21 34
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>
5391

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

>  <DRUGBANK_ID>
DB00231

$$$$
DB00611
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.7064 0.8853 -4.3521 0
M  V30 2 C -2.5983 0.6787 -3.5837 0
M  V30 3 C -2.5509 1.0898 -2.2526 0
M  V30 4 C -1.5187 0.0404 -4.1713 0
M  V30 5 C -1.3957 0.8733 -1.4751 0
M  V30 6 C -0.3735 -0.1986 -3.4178 0
M  V30 7 C -0.3027 0.2013 -2.072 0
M  V30 8 C -1.3338 1.2909 0.0212 0 CFG=2
M  V30 9 C 0.9903 -0.0566 -1.3258 0
M  V30 10 C 0.1532 1.5472 0.4248 0 CFG=1
M  V30 11 C -1.9344 0.0863 0.8105 0
M  V30 12 C -2.1566 2.5838 0.2975 0
M  V30 13 C 0.9229 0.2167 0.1966 0 CFG=1
M  V30 14 O 0.7425 2.5966 -0.3854 0
M  V30 15 C 0.3135 2.0969 1.8587 0
M  V30 16 C -0.9186 -0.815 1.5201 0
M  V30 17 C -1.9751 3.1472 1.711 0
M  V30 18 N 0.3591 -0.9974 0.8373 0
M  V30 19 C -0.513 3.3654 2.0711 0
M  V30 20 C 1.3215 -1.6941 1.7093 0
M  V30 21 C 2.4179 -2.3916 0.9085 0
M  V30 22 C 3.3289 -3.351 1.723 0
M  V30 23 C 2.005 -3.6407 0.0802 0
M  V30 24 C 3.3579 -4.263 0.48 0
M  V30 25 H -4.3819 1.3259 -3.8115 0
M  V30 26 H -3.4237 1.5668 -1.8205 0
M  V30 27 H -1.5692 -0.2748 -5.2092 0
M  V30 28 H 0.4701 -0.7032 -3.884 0
M  V30 29 H 1.319 -1.0856 -1.5161 0
M  V30 30 H 1.7595 0.5938 -1.7643 0
M  V30 31 H -2.6405 0.4359 1.5736 0
M  V30 32 H -2.5432 -0.5444 0.1476 0
M  V30 33 H -3.2284 2.4012 0.1535 0
M  V30 34 H -1.8762 3.3627 -0.4245 0
M  V30 35 H 1.959 0.3729 0.5269 0
M  V30 36 H 0.3928 2.531 -1.2915 0
M  V30 37 H 0.041 1.3758 2.6288 0
M  V30 38 H 1.3672 2.3486 2.0386 0
M  V30 39 H -1.3891 -1.7994 1.6477 0
M  V30 40 H -0.7684 -0.448 2.5412 0
M  V30 41 H -2.4315 2.474 2.4456 0
M  V30 42 H -2.5139 4.0988 1.791 0
M  V30 43 H -0.1059 4.1851 1.4666 0
M  V30 44 H -0.4345 3.683 3.1174 0
M  V30 45 H 0.7938 -2.4552 2.2999 0
M  V30 46 H 1.7614 -0.9944 2.4315 0
M  V30 47 H 3.0232 -1.6861 0.3214 0
M  V30 48 H 2.8465 -3.8132 2.5925 0
M  V30 49 H 4.2944 -2.9406 2.0305 0
M  V30 50 H 1.8614 -3.4772 -0.9907 0
M  V30 51 H 1.1388 -4.1841 0.476 0
M  V30 52 H 3.3481 -5.3377 0.6773 0
M  V30 53 H 4.1722 -4.0335 -0.2167 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 6 7
M  V30 25 1 10 13
M  V30 26 1 16 18
M  V30 27 1 17 19
M  V30 28 1 23 24
M  V30 29 1 1 25
M  V30 30 1 3 26
M  V30 31 1 4 27
M  V30 32 1 6 28
M  V30 33 1 9 29
M  V30 34 1 9 30
M  V30 35 1 11 31
M  V30 36 1 11 32
M  V30 37 1 12 33
M  V30 38 1 12 34
M  V30 39 1 13 35
M  V30 40 1 14 36
M  V30 41 1 15 37
M  V30 42 1 15 38
M  V30 43 1 16 39
M  V30 44 1 16 40
M  V30 45 1 17 41
M  V30 46 1 17 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 22 48
M  V30 53 1 22 49
M  V30 54 1 23 50
M  V30 55 1 23 51
M  V30 56 1 24 52
M  V30 57 1 24 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6916249

>  <SMILES>
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1

>  <DRUGBANK_ID>
DB00611

$$$$
DB00845
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 -4.2336 4.2336 4.1521 0
M  V30 2 C -3.1366 2.9974 3.6751 0
M  V30 3 C -1.7877 3.3016 3.4962 0
M  V30 4 C -3.6038 1.6997 3.4709 0
M  V30 5 C -0.897 2.2987 3.1074 0
M  V30 6 C -2.7139 0.6961 3.0821 0
M  V30 7 C -1.3541 0.9888 2.8952 0
M  V30 8 N -0.4461 -0.0338 2.487 0
M  V30 9 C -0.1454 -0.1935 1.1178 0
M  V30 10 C 0.1646 -0.9217 3.4393 0
M  V30 11 C 0.8322 -1.2801 0.7753 0
M  V30 12 C -0.6583 0.5203 0.1013 0
M  V30 13 C 1.0539 -1.9205 2.9887 0
M  V30 14 C -0.089 -0.8291 4.8218 0
M  V30 15 N 1.3857 -2.0812 1.6343 0
M  V30 16 C 1.2104 -1.4543 -0.6413 0
M  V30 17 C -0.3282 0.3199 -1.3303 0
M  V30 18 C 1.6517 -2.793 3.9057 0
M  V30 19 C 0.5145 -1.7063 5.7274 0
M  V30 20 C 0.7311 -0.7112 -1.6429 0
M  V30 21 N -0.8526 0.9392 -2.3374 0
M  V30 22 C 1.3841 -2.6897 5.2694 0
M  V30 23 N 1.0236 -0.8106 -2.9916 0
M  V30 24 C -1.9004 1.9462 -2.1886 0
M  V30 25 C 2.0967 -1.3824 -3.6854 0
M  V30 26 C -2.6983 1.9667 -3.4914 0
M  V30 27 C -1.2658 3.3109 -1.9384 0
M  V30 28 C 3.3492 -1.6317 -3.1125 0
M  V30 29 C 1.8937 -1.7745 -5.0185 0
M  V30 30 C 4.3715 -2.2443 -3.8472 0
M  V30 31 C 2.9094 -2.3884 -5.7584 0
M  V30 32 C 4.1462 -2.6215 -5.1672 0
M  V30 33 Cl 5.4009 -3.3748 -6.0705 0
M  V30 34 H -1.4239 4.3128 3.6595 0
M  V30 35 H -4.6551 1.4631 3.6132 0
M  V30 36 H 0.1562 2.5349 2.9733 0
M  V30 37 H -3.0778 -0.3167 2.9242 0
M  V30 38 H -1.3698 1.3067 0.3097 0
M  V30 39 H -0.7595 -0.0718 5.219 0
M  V30 40 H 1.911 -2.2603 -0.823 0
M  V30 41 H 2.3344 -3.5577 3.5441 0
M  V30 42 H 0.304 -1.618 6.7905 0
M  V30 43 H 1.8563 -3.3739 5.9693 0
M  V30 44 H 0.3639 -0.2697 -3.5575 0
M  V30 45 H -2.6 1.6975 -1.3833 0
M  V30 46 H -3.1511 0.9873 -3.6813 0
M  V30 47 H -2.0583 2.205 -4.3484 0
M  V30 48 H -3.5017 2.7094 -3.4467 0
M  V30 49 H -0.6911 3.3177 -1.0067 0
M  V30 50 H -0.579 3.5837 -2.7475 0
M  V30 51 H -2.0326 4.0893 -1.8654 0
M  V30 52 H 3.5683 -1.3187 -2.0959 0
M  V30 53 H 0.9272 -1.6119 -5.4911 0
M  V30 54 H 5.3382 -2.4165 -3.3817 0
M  V30 55 H 2.7242 -2.6828 -6.7877 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 1 6 7
M  V30 34 1 13 15
M  V30 35 1 17 20
M  V30 36 1 19 22
M  V30 37 1 31 32
M  V30 38 1 3 34
M  V30 39 1 4 35
M  V30 40 1 5 36
M  V30 41 1 6 37
M  V30 42 1 12 38
M  V30 43 1 14 39
M  V30 44 1 16 40
M  V30 45 1 18 41
M  V30 46 1 19 42
M  V30 47 1 22 43
M  V30 48 1 23 44
M  V30 49 1 24 45
M  V30 50 1 26 46
M  V30 51 1 26 47
M  V30 52 1 26 48
M  V30 53 1 27 49
M  V30 54 1 27 50
M  V30 55 1 27 51
M  V30 56 1 28 52
M  V30 57 1 29 53
M  V30 58 1 30 54
M  V30 59 1 31 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2794

>  <SMILES>
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00845

$$$$
DB00373
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3567 -1.1171 4.3144 0
M  V30 2 N -0.4673 -0.525 3.0367 0
M  V30 3 N -2.8844 -1.0874 3.6593 0
M  V30 4 C -1.3685 -0.3052 2.0761 0
M  V30 5 C -2.7591 -0.635 2.4033 0
M  V30 6 O -0.9533 0.2433 0.901 0
M  V30 7 N -3.8394 -0.5018 1.5618 0
M  V30 8 C 0.4702 0.3724 0.7624 0
M  V30 9 C -3.7165 -0.1654 0.1387 0
M  V30 10 C -5.1751 -0.2685 2.1409 0
M  V30 11 C 0.7425 0.9564 -0.6294 0 CFG=1
M  V30 12 C -4.9109 -0.7026 -0.6664 0
M  V30 13 C -6.2784 -0.8204 1.231 0
M  V30 14 O 0.1187 2.249 -0.7229 0
M  V30 15 C 2.2444 1.1236 -0.9358 0
M  V30 16 O -6.1649 -0.3013 -0.1012 0
M  V30 17 N 2.9685 -0.1523 -0.9616 0
M  V30 18 C 4.3399 -0.0996 -1.5092 0
M  V30 19 C 4.3336 0.2305 -3.0111 0
M  V30 20 C 4.9291 -1.5132 -1.3315 0
M  V30 21 C 5.2318 0.8984 -0.753 0
M  V30 22 H 0.9427 -0.6113 0.8611 0
M  V30 23 H 0.8502 1.0637 1.5251 0
M  V30 24 H -2.8175 -0.6017 -0.3066 0
M  V30 25 H -3.6672 0.9252 0.0391 0
M  V30 26 H -5.309 0.8141 2.2564 0
M  V30 27 H -5.2895 -0.7264 3.1296 0
M  V30 28 H 0.2703 0.3291 -1.395 0
M  V30 29 H -4.8682 -0.3181 -1.6905 0
M  V30 30 H -4.8804 -1.7975 -0.7243 0
M  V30 31 H -6.2479 -1.9161 1.1944 0
M  V30 32 H -7.2596 -0.5285 1.6187 0
M  V30 33 H -0.7918 2.1364 -0.3931 0
M  V30 34 H 2.3189 1.6388 -1.8993 0
M  V30 35 H 2.6837 1.8 -0.1924 0
M  V30 36 H 3.0164 -0.5261 -0.013 0
M  V30 37 H 4.0233 1.2618 -3.2075 0
M  V30 38 H 5.3351 0.112 -3.441 0
M  V30 39 H 3.6597 -0.4357 -3.5621 0
M  V30 40 H 4.3284 -2.2658 -1.8562 0
M  V30 41 H 5.9486 -1.5696 -1.7304 0
M  V30 42 H 4.975 -1.7999 -0.274 0
M  V30 43 H 4.9104 1.9338 -0.9097 0
M  V30 44 H 5.2244 0.7017 0.3252 0
M  V30 45 H 6.2717 0.8291 -1.0927 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 4 5
M  V30 22 1 13 16
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 21 45
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>
33624

>  <SMILES>
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1

>  <DRUGBANK_ID>
DB00373

$$$$
DB00298
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 N 3.8984 -4.2969 -0.8741 0
M  V30 2 N 3.4646 -3.4653 0.1331 0
M  V30 3 C 3.6715 -3.6935 -2.0183 0
M  V30 4 C 2.9775 -2.3693 -0.4135 0
M  V30 5 N 3.0836 -2.4822 -1.7719 0
M  V30 6 C 3.9374 -4.1915 -3.3918 0
M  V30 7 C 2.4008 -1.2009 0.3091 0
M  V30 8 C 2.7268 -1.5237 -2.7936 0
M  V30 9 C 3.9062 -3.0538 -4.4165 0
M  V30 10 C 0.9218 -1.4448 0.6462 0
M  V30 11 C 2.6935 -2.1468 -4.1909 0
M  V30 12 N 0.2947 -0.3217 1.3706 0
M  V30 13 C 0.0603 0.8506 0.492 0
M  V30 14 C -1.0091 -0.757 1.9373 0
M  V30 15 C -0.6693 2.0152 1.2046 0
M  V30 16 C -1.751 0.3701 2.6917 0
M  V30 17 N -1.9178 1.5375 1.8153 0
M  V30 18 C -2.8088 2.5361 2.2077 0
M  V30 19 C -3.7557 3.045 1.2941 0
M  V30 20 C -2.7728 3.078 3.5025 0
M  V30 21 C -4.6199 4.0819 1.687 0
M  V30 22 C -3.8541 2.505 -0.1068 0
M  V30 23 C -3.6433 4.1001 3.887 0
M  V30 24 C -4.5658 4.6037 2.9778 0
M  V30 25 H 3.1738 -4.9356 -3.6474 0
M  V30 26 H 4.9089 -4.6958 -3.4288 0
M  V30 27 H 2.5284 -0.2957 -0.2927 0
M  V30 28 H 2.9671 -1.0428 1.2353 0
M  V30 29 H 1.7478 -1.1017 -2.545 0
M  V30 30 H 3.4769 -0.7261 -2.7496 0
M  V30 31 H 4.8234 -2.4567 -4.3346 0
M  V30 32 H 3.8831 -3.4703 -5.4295 0
M  V30 33 H 0.355 -1.6798 -0.2649 0
M  V30 34 H 0.8755 -2.3439 1.2763 0
M  V30 35 H 2.6651 -1.3552 -4.9476 0
M  V30 36 H 1.7759 -2.7373 -4.3081 0
M  V30 37 H 1.0147 1.2412 0.1241 0
M  V30 38 H -0.5309 0.5498 -0.3834 0
M  V30 39 H -1.6583 -1.134 1.1353 0
M  V30 40 H -0.8441 -1.5813 2.6417 0
M  V30 41 H -0.866 2.8028 0.4674 0
M  V30 42 H -0.0165 2.4409 1.9778 0
M  V30 43 H -1.1795 0.6404 3.5885 0
M  V30 44 H -2.7294 -0.008 3.0123 0
M  V30 45 H -2.0451 2.7184 4.2243 0
M  V30 46 H -5.3469 4.484 0.9853 0
M  V30 47 H -4.7935 2.8057 -0.5833 0
M  V30 48 H -3.835 1.4103 -0.105 0
M  V30 49 H -3.0285 2.8828 -0.7171 0
M  V30 50 H -3.5927 4.5048 4.8939 0
M  V30 51 H -5.2422 5.4016 3.2716 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 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 2 18 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 2 21 24
M  V30 24 1 4 5
M  V30 25 1 9 11
M  V30 26 1 16 17
M  V30 27 1 23 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 20 45
M  V30 49 1 21 46
M  V30 50 1 22 47
M  V30 51 1 22 48
M  V30 52 1 22 49
M  V30 53 1 23 50
M  V30 54 1 24 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3033538

>  <SMILES>
CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1

>  <DRUGBANK_ID>
DB00298

$$$$
DB00704
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8291 -2.7688 1.1394 0
M  V30 2 C 2.6622 -2.4822 0.8591 0
M  V30 3 C 2.2501 -2.0271 -0.5518 0 CFG=2
M  V30 4 C 1.5702 -2.663 1.888 0
M  V30 5 O 3.3663 -1.2748 -1.1409 0
M  V30 6 C 1.0231 -1.1042 -0.5815 0 CFG=2
M  V30 7 C 0.641 -1.4537 1.9158 0
M  V30 8 C 3.0669 0.0261 -0.816 0
M  V30 9 C 1.7544 0.1818 -0.4293 0
M  V30 10 C -0.0079 -1.2439 0.5431 0 CFG=2
M  V30 11 C 0.3116 -1.1147 -1.9537 0
M  V30 12 C 3.9223 1.1002 -0.8053 0
M  V30 13 C 1.2429 1.3651 0.0689 0
M  V30 14 O -0.8097 -2.4199 0.3047 0
M  V30 15 C -0.9381 0.0191 0.4518 0 CFG=1
M  V30 16 C -0.8363 -0.0926 -2.0194 0
M  V30 17 O 5.2222 0.9769 -1.1808 0
M  V30 18 C 3.4386 2.3327 -0.3634 0
M  V30 19 C 2.1064 2.463 0.0897 0
M  V30 20 C -0.1527 1.3664 0.6375 0
M  V30 21 N -1.7068 -0.1325 -0.8282 0
M  V30 22 C -2.8124 0.8239 -0.9845 0
M  V30 23 C -3.8683 0.6076 0.0582 0
M  V30 24 C -4.992 1.6053 0.1959 0
M  V30 25 C -3.9592 1.4898 1.2799 0
M  V30 26 H 2.0903 -2.933 -1.1479 0
M  V30 27 H 1.0317 -3.5887 1.6607 0
M  V30 28 H 2.0349 -2.7826 2.8731 0
M  V30 29 H -0.1357 -1.6339 2.6691 0
M  V30 30 H 1.2023 -0.5702 2.2385 0
M  V30 31 H -0.0914 -2.1173 -2.1477 0
M  V30 32 H 1.0126 -0.9072 -2.7727 0
M  V30 33 H -1.57 -2.1022 -0.2311 0
M  V30 34 H -1.6621 -0.064 1.2711 0
M  V30 35 H -0.4327 0.9154 -2.1744 0
M  V30 36 H -1.4295 -0.3254 -2.9128 0
M  V30 37 H 5.3612 0.0265 -1.3586 0
M  V30 38 H 4.1052 3.191 -0.3381 0
M  V30 39 H 1.7691 3.424 0.4715 0
M  V30 40 H -0.7134 2.2126 0.2298 0
M  V30 41 H -0.0613 1.5465 1.7169 0
M  V30 42 H -3.2974 0.651 -1.9538 0
M  V30 43 H -2.4627 1.8622 -0.9952 0
M  V30 44 H -4.1403 -0.4385 0.1543 0
M  V30 45 H -4.98 2.4949 -0.4235 0
M  V30 46 H -5.9864 1.223 0.399 0
M  V30 47 H -3.254 2.3048 1.3927 0
M  V30 48 H -4.254 1.0269 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 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 7 10
M  V30 26 2 8 9
M  V30 27 1 15 20
M  V30 28 1 16 21
M  V30 29 1 18 19
M  V30 30 1 24 25
M  V30 31 1 3 26
M  V30 32 1 4 27
M  V30 33 1 4 28
M  V30 34 1 7 29
M  V30 35 1 7 30
M  V30 36 1 11 31
M  V30 37 1 11 32
M  V30 38 1 14 33
M  V30 39 1 15 34
M  V30 40 1 16 35
M  V30 41 1 16 36
M  V30 42 1 17 37
M  V30 43 1 18 38
M  V30 44 1 19 39
M  V30 45 1 20 40
M  V30 46 1 20 41
M  V30 47 1 22 42
M  V30 48 1 22 43
M  V30 49 1 23 44
M  V30 50 1 24 45
M  V30 51 1 24 46
M  V30 52 1 25 47
M  V30 53 1 25 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5360515

>  <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

>  <DRUGBANK_ID>
DB00704

$$$$
DB00342
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3331 2.3799 0.6342 0
M  V30 2 C -4.1597 2.0955 1.7761 0
M  V30 3 C -4.6521 3.4624 2.3172 0
M  V30 4 C -5.3855 1.2801 1.3095 0
M  V30 5 C -3.2816 1.2458 2.7812 0
M  V30 6 C -5.1595 4.4178 1.4088 0
M  V30 7 C -4.6766 3.7943 3.6827 0
M  V30 8 C -5.5411 0.8813 -0.0307 0
M  V30 9 C -6.3898 0.9104 2.2258 0
M  V30 10 C -1.9498 1.9173 3.1953 0
M  V30 11 C -2.9426 -0.1851 2.3008 0
M  V30 12 C -5.6316 5.6584 1.8422 0
M  V30 13 C -5.1482 5.0381 4.1163 0
M  V30 14 C -6.6531 0.1399 -0.4377 0
M  V30 15 C -7.5015 0.1699 1.817 0
M  V30 16 C -0.8024 1.7445 2.1953 0
M  V30 17 C -1.8027 -0.2507 1.2862 0
M  V30 18 C -5.6205 5.9703 3.1972 0
M  V30 19 C -7.6322 -0.2156 0.4859 0
M  V30 20 N -0.5755 0.3351 1.8466 0
M  V30 21 C 0.5594 0.2308 0.9117 0
M  V30 22 C 1.0853 -1.2051 0.7822 0
M  V30 23 C 2.3369 -1.2535 -0.103 0
M  V30 24 C 2.8581 -2.6837 -0.2995 0 CFG=2
M  V30 25 O 3.3216 -3.2133 0.9414 0
M  V30 26 C 3.986 -2.7127 -1.3088 0
M  V30 27 C 5.3067 -2.4402 -0.9401 0
M  V30 28 C 3.7181 -2.9777 -2.6567 0
M  V30 29 C 6.3315 -2.4434 -1.8925 0
M  V30 30 C 4.7457 -2.9798 -3.6092 0
M  V30 31 C 6.0762 -2.7133 -3.25 0
M  V30 32 C 7.2293 -2.7095 -4.2682 0
M  V30 33 C 7.9009 -1.3192 -4.2871 0
M  V30 34 C 8.2755 -3.7736 -3.8718 0
M  V30 35 C 6.7858 -3.0218 -5.7154 0
M  V30 36 H -2.9599 3.2676 0.765 0
M  V30 37 H -3.8751 1.1096 3.6956 0
M  V30 38 H -5.2031 4.1869 0.3446 0
M  V30 39 H -4.3366 3.0968 4.4428 0
M  V30 40 H -4.7902 1.143 -0.7734 0
M  V30 41 H -6.3173 1.2033 3.2709 0
M  V30 42 H -2.0825 2.9847 3.396 0
M  V30 43 H -1.6345 1.4728 4.15 0
M  V30 44 H -2.6485 -0.7749 3.1814 0
M  V30 45 H -3.8205 -0.6989 1.8978 0
M  V30 46 H -6.0171 6.3745 1.121 0
M  V30 47 H -5.1529 5.2751 5.1776 0
M  V30 48 H -6.7526 -0.1583 -1.478 0
M  V30 49 H -8.2668 -0.1026 2.5392 0
M  V30 50 H 0.1019 2.1486 2.6686 0
M  V30 51 H -0.9739 2.3491 1.2982 0
M  V30 52 H -1.6442 -1.3106 1.0602 0
M  V30 53 H -2.0868 0.2324 0.3447 0
M  V30 54 H -5.9911 6.9334 3.5382 0
M  V30 55 H -8.4975 -0.7907 0.1678 0
M  V30 56 H 1.3884 0.8457 1.2867 0
M  V30 57 H 0.2915 0.6293 -0.0755 0
M  V30 58 H 0.3226 -1.858 0.3443 0
M  V30 59 H 1.3181 -1.5949 1.7802 0
M  V30 60 H 3.1174 -0.6349 0.3591 0
M  V30 61 H 2.1026 -0.8056 -1.0772 0
M  V30 62 H 2.0524 -3.3416 -0.6484 0
M  V30 63 H 2.5388 -3.4058 1.483 0
M  V30 64 H 5.5474 -2.2292 0.1001 0
M  V30 65 H 2.7015 -3.1868 -2.9826 0
M  V30 66 H 7.342 -2.2313 -1.5501 0
M  V30 67 H 4.4697 -3.1967 -4.6373 0
M  V30 68 H 8.3464 -1.0607 -3.3201 0
M  V30 69 H 8.7052 -1.2788 -5.031 0
M  V30 70 H 7.1765 -0.5345 -4.5359 0
M  V30 71 H 7.8231 -4.7711 -3.8193 0
M  V30 72 H 9.0925 -3.8157 -4.6016 0
M  V30 73 H 8.7285 -3.5664 -2.896 0
M  V30 74 H 6.0636 -2.2841 -6.0843 0
M  V30 75 H 6.3287 -4.0153 -5.7919 0
M  V30 76 H 7.6404 -3.007 -6.4024 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 1 16 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 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 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 13 18
M  V30 36 1 15 19
M  V30 37 1 17 20
M  V30 38 1 30 31
M  V30 39 1 1 36
M  V30 40 1 5 37
M  V30 41 1 6 38
M  V30 42 1 7 39
M  V30 43 1 8 40
M  V30 44 1 9 41
M  V30 45 1 10 42
M  V30 46 1 10 43
M  V30 47 1 11 44
M  V30 48 1 11 45
M  V30 49 1 12 46
M  V30 50 1 13 47
M  V30 51 1 14 48
M  V30 52 1 15 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 17 52
M  V30 56 1 17 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 21 56
M  V30 60 1 21 57
M  V30 61 1 22 58
M  V30 62 1 22 59
M  V30 63 1 23 60
M  V30 64 1 23 61
M  V30 65 1 24 62
M  V30 66 1 25 63
M  V30 67 1 27 64
M  V30 68 1 28 65
M  V30 69 1 29 66
M  V30 70 1 30 67
M  V30 71 1 33 68
M  V30 72 1 33 69
M  V30 73 1 33 70
M  V30 74 1 34 71
M  V30 75 1 34 72
M  V30 76 1 34 73
M  V30 77 1 35 74
M  V30 78 1 35 75
M  V30 79 1 35 76
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>
5405

>  <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00342

$$$$
DB00246
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.7741 3.2812 -1.5575 0
M  V30 2 C -2.3833 3.2137 -2.5834 0
M  V30 3 C -1.4854 2.1155 -2.548 0
M  V30 4 C -2.1792 4.2942 -3.4496 0
M  V30 5 C -0.3577 2.1186 -3.3945 0
M  V30 6 C -1.672 0.9408 -1.6067 0
M  V30 7 C -1.0698 4.2521 -4.2624 0
M  V30 8 C -0.1692 3.1925 -4.2443 0
M  V30 9 C -1.038 1.2062 -0.2303 0
M  V30 10 N -0.662 5.1961 -5.1909 0
M  V30 11 C 0.9243 3.451 -5.2379 0
M  V30 12 N -1.2834 0.1247 0.7424 0
M  V30 13 C 0.5139 4.8079 -5.8222 0
M  V30 14 C -0.8703 0.5732 2.1004 0
M  V30 15 C -0.5417 -1.114 0.4012 0
M  V30 16 O 1.1034 5.4393 -6.6828 0
M  V30 17 C -1.0461 -0.5246 3.1733 0
M  V30 18 C -0.7121 -2.2353 1.4585 0
M  V30 19 N -0.3269 -1.7495 2.7907 0
M  V30 20 C 0.9438 -1.9583 3.2558 0
M  V30 21 N 1.7621 -0.9619 3.5922 0
M  V30 22 C 1.484 -3.2986 3.4472 0
M  V30 23 S 3.2175 -1.5689 4.0619 0
M  V30 24 C 2.8052 -3.2237 3.8951 0
M  V30 25 C 0.9224 -4.5928 3.2886 0
M  V30 26 C 3.5853 -4.3653 4.1488 0
M  V30 27 C 1.6867 -5.7372 3.5414 0
M  V30 28 C 3.0055 -5.6219 3.9612 0
M  V30 29 H -2.8671 5.1314 -3.4767 0
M  V30 30 H 0.3527 1.2963 -3.3835 0
M  V30 31 H -1.2237 0.0542 -2.0714 0
M  V30 32 H -2.7373 0.7028 -1.5038 0
M  V30 33 H 0.0391 1.3906 -0.3414 0
M  V30 34 H -1.4685 2.1354 0.1654 0
M  V30 35 H -1.1345 6.062 -5.4044 0
M  V30 36 H 0.9324 2.6976 -6.0293 0
M  V30 37 H 1.897 3.5411 -4.7482 0
M  V30 38 H 0.1764 0.9036 2.0847 0
M  V30 39 H -1.4812 1.4345 2.397 0
M  V30 40 H -0.9016 -1.5131 -0.5527 0
M  V30 41 H 0.5278 -0.8936 0.2853 0
M  V30 42 H -2.1126 -0.7642 3.2739 0
M  V30 43 H -0.7224 -0.1533 4.1535 0
M  V30 44 H -0.1249 -3.105 1.1451 0
M  V30 45 H -1.7613 -2.5552 1.4876 0
M  V30 46 H -0.1148 -4.6964 2.9813 0
M  V30 47 H 4.6115 -4.2744 4.4921 0
M  V30 48 H 1.2408 -6.7208 3.4143 0
M  V30 49 H 3.5904 -6.5178 4.1574 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 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 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 7 8
M  V30 29 1 11 13
M  V30 30 1 18 19
M  V30 31 1 23 24
M  V30 32 1 27 28
M  V30 33 1 4 29
M  V30 34 1 5 30
M  V30 35 1 6 31
M  V30 36 1 6 32
M  V30 37 1 9 33
M  V30 38 1 9 34
M  V30 39 1 10 35
M  V30 40 1 11 36
M  V30 41 1 11 37
M  V30 42 1 14 38
M  V30 43 1 14 39
M  V30 44 1 15 40
M  V30 45 1 15 41
M  V30 46 1 17 42
M  V30 47 1 17 43
M  V30 48 1 18 44
M  V30 49 1 18 45
M  V30 50 1 25 46
M  V30 51 1 26 47
M  V30 52 1 27 48
M  V30 53 1 28 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
60854

>  <SMILES>
ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1

>  <DRUGBANK_ID>
DB00246

$$$$
DB00546
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.8596 3.965 2.9119 0
M  V30 2 C 1.2505 2.4419 2.3962 0
M  V30 3 C 0.0869 2.3862 1.6308 0
M  V30 4 C 1.9175 1.2741 2.7576 0
M  V30 5 C -0.414 1.1482 1.1968 0
M  V30 6 C 1.4197 0.0347 2.3522 0
M  V30 7 C -1.6709 1.1495 0.3808 0
M  V30 8 C 0.2629 -0.0295 1.5595 0
M  V30 9 N -2.676 0.3644 0.5828 0
M  V30 10 C -1.7867 2.1291 -0.7481 0
M  V30 11 N -0.26 -1.2953 1.2192 0
M  V30 12 C -2.6382 -0.6589 1.6268 0
M  V30 13 C -0.6765 2.4736 -1.5303 0
M  V30 14 C -3.039 2.6826 -1.0409 0
M  V30 15 C -1.5823 -1.6516 1.3244 0
M  V30 16 C 0.3904 -2.433 0.7793 0
M  V30 17 C -0.8171 3.388 -2.5766 0
M  V30 18 C -3.1745 3.5956 -2.0877 0
M  V30 19 N -1.709 -2.9428 1.113 0
M  V30 20 N -0.4711 -3.4349 0.7829 0
M  V30 21 C 1.8278 -2.4829 0.3542 0
M  V30 22 C -2.0633 3.9507 -2.8515 0
M  V30 23 N 2.1002 -3.4221 -0.7494 0
M  V30 24 C 3.5399 -3.5629 -0.9602 0
M  V30 25 C 1.4443 -3.0117 -1.9924 0
M  V30 26 H -0.433 3.3107 1.3866 0
M  V30 27 H 2.8129 1.3217 3.3738 0
M  V30 28 H 1.9274 -0.864 2.6968 0
M  V30 29 H -3.6115 -1.1615 1.6475 0
M  V30 30 H -2.5004 -0.2099 2.6175 0
M  V30 31 H 0.2982 2.0291 -1.353 0
M  V30 32 H -3.9132 2.4032 -0.4567 0
M  V30 33 H 0.0431 3.6556 -3.1854 0
M  V30 34 H -4.1488 4.0234 -2.3109 0
M  V30 35 H 2.1828 -1.4838 0.0732 0
M  V30 36 H 2.4016 -2.797 1.2356 0
M  V30 37 H -2.172 4.6584 -3.6699 0
M  V30 38 H 4.0295 -3.9299 -0.0512 0
M  V30 39 H 4.0101 -2.6153 -1.2468 0
M  V30 40 H 3.7453 -4.3009 -1.7436 0
M  V30 41 H 1.7776 -2.022 -2.3253 0
M  V30 42 H 0.3549 -2.9902 -1.8848 0
M  V30 43 H 1.6564 -3.7305 -2.7922 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 6 8
M  V30 26 1 12 15
M  V30 27 1 18 22
M  V30 28 1 19 20
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 12 29
M  V30 33 1 12 30
M  V30 34 1 13 31
M  V30 35 1 14 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 21 35
M  V30 39 1 21 36
M  V30 40 1 22 37
M  V30 41 1 24 38
M  V30 42 1 24 39
M  V30 43 1 24 40
M  V30 44 1 25 41
M  V30 45 1 25 42
M  V30 46 1 25 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
37632

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

>  <DRUGBANK_ID>
DB00546

$$$$
DB00471
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 Cl 3.7185 2.1004 -9.8851 0
M  V30 2 C 4.0914 1.3824 -8.366 0
M  V30 3 C 3.2948 1.6589 -7.2554 0
M  V30 4 C 5.1855 0.531 -8.2581 0
M  V30 5 C 3.5693 1.0948 -6.0189 0
M  V30 6 C 5.4819 -0.0467 -7.0256 0
M  V30 7 N 2.7765 1.3873 -4.9739 0
M  V30 8 C 4.6792 0.2307 -5.9058 0
M  V30 9 C 3.0446 0.8226 -3.7729 0
M  V30 10 C 4.9478 -0.3274 -4.6522 0
M  V30 11 C 4.1251 -0.0253 -3.571 0
M  V30 12 C 2.1335 1.2307 -2.6981 0
M  V30 13 C 1.8277 0.4962 -1.6159 0
M  V30 14 C 0.8877 0.9515 -0.584 0
M  V30 15 C -0.0811 0.0594 -0.1049 0
M  V30 16 C 0.9617 2.2354 -0.0339 0
M  V30 17 C -0.9925 0.4423 0.8956 0
M  V30 18 C 0.0696 2.6281 0.9634 0
M  V30 19 C -0.9011 1.7393 1.4239 0
M  V30 20 C -2.0444 -0.5437 1.3723 0 CFG=2
M  V30 21 S -3.756 0.0902 1.1094 0
M  V30 22 C -1.8779 -0.9295 2.8569 0
M  V30 23 C -3.7222 0.3212 -0.6862 0
M  V30 24 C -0.621 -1.7899 3.0918 0
M  V30 25 C -5.0493 0.6202 -1.3751 0
M  V30 26 C -0.4365 -2.1767 4.5516 0
M  V30 27 C -6.0501 1.5706 -0.7402 0
M  V30 28 C -6.3635 0.1013 -0.8094 0
M  V30 29 C -4.9342 0.6417 -2.8989 0
M  V30 30 C 0.6339 -1.7366 5.38 0
M  V30 31 C -1.4164 -3.0429 5.0899 0
M  V30 32 C -4.0742 1.7558 -3.4438 0
M  V30 33 C 0.624 -2.1598 6.73 0
M  V30 34 C 1.7841 -0.8451 4.8774 0
M  V30 35 C -1.3838 -3.45 6.4193 0
M  V30 36 O -3.7087 2.7661 -2.8683 0
M  V30 37 O -3.7321 1.5448 -4.7314 0
M  V30 38 C -0.3663 -3.0008 7.2425 0
M  V30 39 O 2.3263 -1.4039 3.673 0
M  V30 40 C 3.0008 -0.7503 5.8192 0
M  V30 41 C 1.305 0.5846 4.5974 0
M  V30 42 H 2.4417 2.326 -7.3482 0
M  V30 43 H 5.8071 0.3155 -9.123 0
M  V30 44 H 6.3389 -0.7113 -6.9426 0
M  V30 45 H 5.796 -0.9914 -4.5068 0
M  V30 46 H 4.3443 -0.4414 -2.5939 0
M  V30 47 H 1.6642 2.1985 -2.8613 0
M  V30 48 H 2.2386 -0.498 -1.4665 0
M  V30 49 H -0.1338 -0.9432 -0.525 0
M  V30 50 H 1.7179 2.9401 -0.3712 0
M  V30 51 H 0.1296 3.6295 1.3818 0
M  V30 52 H -1.5929 2.0704 2.1964 0
M  V30 53 H -1.9818 -1.4647 0.7795 0
M  V30 54 H -1.8393 -0.0381 3.4964 0
M  V30 55 H -2.7569 -1.5023 3.1802 0
M  V30 56 H -3.3127 -0.5934 -1.129 0
M  V30 57 H -3.0302 1.1397 -0.9032 0
M  V30 58 H -0.6954 -2.7156 2.5053 0
M  V30 59 H 0.2498 -1.2717 2.6945 0
M  V30 60 H -6.609 2.2432 -1.3825 0
M  V30 61 H -5.8277 2.003 0.2293 0
M  V30 62 H -6.3738 -0.458 0.1189 0
M  V30 63 H -7.143 -0.2145 -1.4951 0
M  V30 64 H -5.9242 0.7442 -3.3597 0
M  V30 65 H -4.51 -0.3151 -3.2254 0
M  V30 66 H -2.2283 -3.4064 4.4616 0
M  V30 67 H 1.3962 -1.844 7.427 0
M  V30 68 H -2.1548 -4.1092 6.8085 0
M  V30 69 H -3.1823 2.3247 -4.9591 0
M  V30 70 H -0.335 -3.3045 8.2857 0
M  V30 71 H 2.2434 -2.3701 3.7523 0
M  V30 72 H 3.82 -0.2006 5.339 0
M  V30 73 H 2.7635 -0.2369 6.7572 0
M  V30 74 H 3.4012 -1.7445 6.0512 0
M  V30 75 H 0.5159 0.6205 3.8443 0
M  V30 76 H 2.122 1.1998 4.2022 0
M  V30 77 H 0.9194 1.0621 5.5052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 34 39
M  V30 39 1 34 40
M  V30 40 1 34 41
M  V30 41 1 6 8
M  V30 42 1 10 11
M  V30 43 1 18 19
M  V30 44 1 27 28
M  V30 45 1 35 38
M  V30 46 1 3 42
M  V30 47 1 4 43
M  V30 48 1 6 44
M  V30 49 1 10 45
M  V30 50 1 11 46
M  V30 51 1 12 47
M  V30 52 1 13 48
M  V30 53 1 15 49
M  V30 54 1 16 50
M  V30 55 1 18 51
M  V30 56 1 19 52
M  V30 57 1 20 53
M  V30 58 1 22 54
M  V30 59 1 22 55
M  V30 60 1 23 56
M  V30 61 1 23 57
M  V30 62 1 24 58
M  V30 63 1 24 59
M  V30 64 1 27 60
M  V30 65 1 27 61
M  V30 66 1 28 62
M  V30 67 1 28 63
M  V30 68 1 29 64
M  V30 69 1 29 65
M  V30 70 1 31 66
M  V30 71 1 33 67
M  V30 72 1 35 68
M  V30 73 1 37 69
M  V30 74 1 38 70
M  V30 75 1 39 71
M  V30 76 1 40 72
M  V30 77 1 40 73
M  V30 78 1 40 74
M  V30 79 1 41 75
M  V30 80 1 41 76
M  V30 81 1 41 77
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>
5281040

>  <SMILES>
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

>  <DRUGBANK_ID>
DB00471

$$$$
DB00137
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 98 99 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1328 -10.9197 -10.4464 0
M  V30 2 C -3.2501 -10.4284 -9.1146 0 CFG=1
M  V30 3 C -1.9027 -10.5067 -8.4606 0
M  V30 4 C -3.8534 -9.0189 -9.1574 0
M  V30 5 C -1.1949 -9.4393 -8.0428 0
M  V30 6 C -2.7979 -7.8942 -9.3276 0
M  V30 7 C -1.7074 -8.0102 -8.2017 0 CFG=1
M  V30 8 C 0.1582 -9.5962 -7.4033 0
M  V30 9 C -2.1188 -7.994 -10.7161 0
M  V30 10 C -3.5185 -6.5278 -9.2879 0
M  V30 11 C -2.1912 -7.5192 -6.8468 0
M  V30 12 C -1.6653 -6.46 -6.2069 0
M  V30 13 C -2.0779 -5.9324 -4.9034 0
M  V30 14 C -1.4257 -4.8534 -4.4188 0
M  V30 15 C -3.2089 -6.6405 -4.1983 0
M  V30 16 C -1.6607 -4.1667 -3.1621 0
M  V30 17 C -0.9453 -3.0942 -2.7803 0
M  V30 18 C -1.1035 -2.3326 -1.5356 0
M  V30 19 C -0.2861 -1.2778 -1.3264 0
M  V30 20 C -2.1758 -2.7891 -0.5764 0
M  V30 21 C -0.2623 -0.3902 -0.1799 0
M  V30 22 C 0.5998 0.6351 -0.0751 0
M  V30 23 C 0.6234 1.5226 1.0714 0
M  V30 24 C 1.4409 2.5774 1.2808 0
M  V30 25 C 1.2824 3.3388 2.5255 0
M  V30 26 C 2.5132 3.034 0.3219 0
M  V30 27 C 1.998 4.4111 2.9078 0
M  V30 28 C 1.7626 5.0971 4.1646 0
M  V30 29 C 2.4138 6.1766 4.6491 0
M  V30 30 C 2.0013 6.7034 5.9534 0
M  V30 31 C 3.5419 6.8885 3.9438 0
M  V30 32 C 2.5305 7.758 6.5978 0
M  V30 33 C 2.0808 8.2035 7.9147 0
M  V30 34 C 0.8496 8.7378 8.1097 0
M  V30 35 C 3.1059 8.0265 9.0572 0
M  V30 36 C 0.374 9.1973 9.4716 0
M  V30 37 C -0.1837 8.9565 7.0288 0
M  V30 38 C 2.4232 8.1427 10.4437 0
M  V30 39 C 3.7897 6.639 9.0198 0
M  V30 40 C 4.2016 9.109 8.9336 0
M  V30 41 C 1.4749 9.3289 10.523 0 CFG=2
M  V30 42 O 0.9009 9.3661 11.8295 0
M  V30 43 H -2.6099 -11.7371 -10.4152 0
M  V30 44 H -3.9457 -11.0934 -8.5905 0
M  V30 45 H -1.4952 -11.505 -8.3217 0
M  V30 46 H -4.5946 -8.9565 -9.965 0
M  V30 47 H -4.4012 -8.8512 -8.2205 0
M  V30 48 H -0.8578 -7.3874 -8.5181 0
M  V30 49 H 0.1491 -9.2145 -6.3775 0
M  V30 50 H 0.4743 -10.644 -7.363 0
M  V30 51 H 0.913 -9.0455 -7.974 0
M  V30 52 H -2.865 -7.998 -11.5189 0
M  V30 53 H -1.4563 -7.1371 -10.8866 0
M  V30 54 H -1.508 -8.8944 -10.8269 0
M  V30 55 H -4.119 -6.406 -8.38 0
M  V30 56 H -2.8003 -5.7013 -9.3329 0
M  V30 57 H -4.202 -6.4205 -10.1384 0
M  V30 58 H -3.0046 -8.086 -6.4024 0
M  V30 59 H -0.8487 -5.9297 -6.6975 0
M  V30 60 H -0.6223 -4.4232 -5.0182 0
M  V30 61 H -3.4736 -6.2006 -3.2347 0
M  V30 62 H -4.1169 -6.6172 -4.8114 0
M  V30 63 H -2.9435 -7.6853 -4.0018 0
M  V30 64 H -2.4463 -4.5474 -2.5206 0
M  V30 65 H -0.1624 -2.7375 -3.45 0
M  V30 66 H 0.4549 -1.0376 -2.0899 0
M  V30 67 H -2.2449 -2.1839 0.3296 0
M  V30 68 H -3.1609 -2.7477 -1.0547 0
M  V30 69 H -1.9856 -3.8179 -0.2504 0
M  V30 70 H -0.9719 -0.5671 0.6217 0
M  V30 71 H 1.3094 0.8121 -0.8765 0
M  V30 72 H -0.1177 1.2825 1.835 0
M  V30 73 H 0.4991 2.9825 3.1951 0
M  V30 74 H 2.5821 2.4291 -0.5842 0
M  V30 75 H 2.3232 4.0629 -0.0037 0
M  V30 76 H 3.4981 2.9923 0.8004 0
M  V30 77 H 2.7841 4.7916 2.267 0
M  V30 78 H 0.9605 4.6658 4.7653 0
M  V30 79 H 1.1836 6.1746 6.4447 0
M  V30 80 H 3.7982 6.458 2.9739 0
M  V30 81 H 3.2783 7.9362 3.7599 0
M  V30 82 H 4.4536 6.8567 4.551 0
M  V30 83 H 3.3685 8.3118 6.1843 0
M  V30 84 H -0.1245 10.1717 9.3868 0
M  V30 85 H -0.3973 8.5006 9.8262 0
M  V30 86 H -1.0417 8.2964 7.1933 0
M  V30 87 H 0.1888 8.7812 6.0171 0
M  V30 88 H -0.538 9.9931 7.0509 0
M  V30 89 H 1.8588 7.2257 10.6688 0
M  V30 90 H 3.1729 8.2164 11.2431 0
M  V30 91 H 3.0495 5.8304 9.0327 0
M  V30 92 H 4.4456 6.5022 9.8879 0
M  V30 93 H 4.4125 6.51 8.1274 0
M  V30 94 H 3.7768 10.1179 8.8895 0
M  V30 95 H 4.8052 8.9711 8.0293 0
M  V30 96 H 4.8885 9.0739 9.7872 0
M  V30 97 H 2.0249 10.2662 10.3836 0
M  V30 98 H 0.3095 10.1374 11.8664 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 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 2 30 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 41 42
M  V30 42 1 6 7
M  V30 43 1 38 41
M  V30 44 1 1 43
M  V30 45 1 2 44
M  V30 46 1 3 45
M  V30 47 1 4 46
M  V30 48 1 4 47
M  V30 49 1 7 48
M  V30 50 1 8 49
M  V30 51 1 8 50
M  V30 52 1 8 51
M  V30 53 1 9 52
M  V30 54 1 9 53
M  V30 55 1 9 54
M  V30 56 1 10 55
M  V30 57 1 10 56
M  V30 58 1 10 57
M  V30 59 1 11 58
M  V30 60 1 12 59
M  V30 61 1 14 60
M  V30 62 1 15 61
M  V30 63 1 15 62
M  V30 64 1 15 63
M  V30 65 1 16 64
M  V30 66 1 17 65
M  V30 67 1 19 66
M  V30 68 1 20 67
M  V30 69 1 20 68
M  V30 70 1 20 69
M  V30 71 1 21 70
M  V30 72 1 22 71
M  V30 73 1 23 72
M  V30 74 1 25 73
M  V30 75 1 26 74
M  V30 76 1 26 75
M  V30 77 1 26 76
M  V30 78 1 27 77
M  V30 79 1 28 78
M  V30 80 1 30 79
M  V30 81 1 31 80
M  V30 82 1 31 81
M  V30 83 1 31 82
M  V30 84 1 32 83
M  V30 85 1 36 84
M  V30 86 1 36 85
M  V30 87 1 37 86
M  V30 88 1 37 87
M  V30 89 1 37 88
M  V30 90 1 38 89
M  V30 91 1 38 90
M  V30 92 1 39 91
M  V30 93 1 39 92
M  V30 94 1 39 93
M  V30 95 1 40 94
M  V30 96 1 40 95
M  V30 97 1 40 96
M  V30 98 1 41 97
M  V30 99 1 42 98
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 7 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5281243

>  <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(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

>  <DRUGBANK_ID>
DB00137

$$$$
DB00748
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 Cl 2.1534 -2.9519 5.7504 0
M  V30 2 C 1.661 -2.0432 4.3746 0
M  V30 3 C 2.5945 -1.2779 3.6806 0
M  V30 4 C 0.3322 -2.0804 3.96 0
M  V30 5 C 2.1938 -0.5406 2.5638 0
M  V30 6 C -0.068 -1.3436 2.8421 0
M  V30 7 C 0.855 -0.5576 2.1319 0
M  V30 8 C 0.4531 0.2484 0.8964 0 CFG=2
M  V30 9 O -0.9694 0.4642 0.91 0
M  V30 10 C 0.9104 -0.4302 -0.3914 0
M  V30 11 C -1.3618 1.8021 0.5946 0
M  V30 12 N 2.0733 0.0138 -0.9482 0
M  V30 13 C 0.1726 -1.4745 -0.9491 0
M  V30 14 C -1.1767 2.1816 -0.8894 0
M  V30 15 C 2.4907 -0.5959 -2.0791 0
M  V30 16 C 0.6307 -2.0791 -2.1156 0
M  V30 17 N -1.8543 1.2827 -1.8442 0
M  V30 18 C 1.8124 -1.6342 -2.6936 0
M  V30 19 C -1.4167 1.5734 -3.2098 0
M  V30 20 C -3.3102 1.3688 -1.7498 0
M  V30 21 H 3.6333 -1.2537 3.9975 0
M  V30 22 H -0.3968 -2.6799 4.4979 0
M  V30 23 H 2.9347 0.043 2.0189 0
M  V30 24 H -1.109 -1.3861 2.5268 0
M  V30 25 H 0.9616 1.2193 0.9775 0
M  V30 26 H -0.8145 2.5053 1.2342 0
M  V30 27 H -2.4154 1.8989 0.8759 0
M  V30 28 H -0.7556 -1.7985 -0.4888 0
M  V30 29 H -1.5118 3.2168 -1.0352 0
M  V30 30 H -0.101 2.1707 -1.1007 0
M  V30 31 H 3.4192 -0.2147 -2.4938 0
M  V30 32 H 0.0646 -2.887 -2.569 0
M  V30 33 H 2.1946 -2.085 -3.6019 0
M  V30 34 H -0.3328 1.4445 -3.3047 0
M  V30 35 H -1.6721 2.5942 -3.5162 0
M  V30 36 H -1.8748 0.8747 -3.9187 0
M  V30 37 H -3.6757 2.3873 -1.9231 0
M  V30 38 H -3.6652 1.033 -0.7706 0
M  V30 39 H -3.783 0.7067 -2.4842 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 16 18
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 8 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 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>
2564

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

>  <DRUGBANK_ID>
DB00748

$$$$
DB00614
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 -2.4972 -3.1424 4.1109 0
M  V30 2 N -2.1058 -2.9157 2.957 0 CHG=1
M  V30 3 O -2.2351 -3.6715 1.9875 0 CHG=-1
M  V30 4 C -1.4468 -1.6634 2.7553 0
M  V30 5 O -1.0195 -1.3898 1.4954 0
M  V30 6 C -1.1483 -0.6406 3.6239 0
M  V30 7 C -0.4263 -0.1545 1.5448 0
M  V30 8 C -0.4851 0.3377 2.8386 0
M  V30 9 C 0.1314 0.413 0.3446 0
M  V30 10 N 0.0647 -0.2059 -0.7873 0
M  V30 11 N 0.6163 0.3652 -1.9006 0
M  V30 12 C 0.4326 -0.1882 -3.1634 0
M  V30 13 C 1.3157 1.6024 -2.0008 0
M  V30 14 O -0.192 -1.1929 -3.4638 0
M  V30 15 O 1.0643 0.5964 -4.0978 0
M  V30 16 C 1.8693 1.5506 -3.4029 0
M  V30 17 H -1.3784 -0.6074 4.6805 0
M  V30 18 H -0.0972 1.2899 3.1759 0
M  V30 19 H 0.6069 1.4014 0.4575 0
M  V30 20 H 2.1075 1.6923 -1.2521 0
M  V30 21 H 0.5959 2.4196 -1.8861 0
M  V30 22 H 1.8174 2.5222 -3.9029 0
M  V30 23 H 2.9073 1.2012 -3.4212 0
M  V30 END ATOM
M  V30 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 2 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 13 16
M  V30 16 2 7 8
M  V30 17 1 15 16
M  V30 18 1 6 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 13 20
M  V30 22 1 13 21
M  V30 23 1 16 22
M  V30 24 1 16 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5323714

>  <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CCOC1=O

>  <DRUGBANK_ID>
DB00614

$$$$
DB00406
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 N -0.2357 -2.9888 -4.8012 0 CHG=1
M  V30 2 C -0.1878 -2.2922 -3.7004 0
M  V30 3 C 0.9412 -3.7548 -5.3192 0
M  V30 4 C -1.4718 -3.0814 -5.6403 0
M  V30 5 C 1.0154 -2.2888 -2.8052 0
M  V30 6 C -1.3321 -1.4385 -3.241 0
M  V30 7 C 1.0446 -1.5663 -1.6763 0
M  V30 8 C -1.2629 -0.7286 -2.1059 0
M  V30 9 C -0.0808 -0.7353 -1.2395 0
M  V30 10 C -0.0307 -0.0051 -0.0852 0
M  V30 11 C 1.1805 -0.0273 0.7755 0
M  V30 12 C -1.1864 0.8285 0.337 0
M  V30 13 C 1.3084 -0.9666 1.7978 0
M  V30 14 C 2.2128 0.8875 0.5729 0
M  V30 15 C -2.1927 0.2935 1.1401 0
M  V30 16 C -1.2874 2.1592 -0.0665 0
M  V30 17 C 2.4624 -0.9931 2.5943 0
M  V30 18 C 3.3608 0.8488 1.3776 0
M  V30 19 C -3.2894 1.0812 1.5195 0
M  V30 20 C -2.3901 2.9346 0.3208 0
M  V30 21 C 3.5249 -0.0902 2.4113 0
M  V30 22 C -3.4257 2.4236 1.1233 0
M  V30 23 N 4.6683 -0.1262 3.2011 0
M  V30 24 N -4.5186 3.1966 1.4986 0
M  V30 25 C 4.7848 -1.0571 4.3183 0
M  V30 26 C 5.7234 0.8693 3.0472 0
M  V30 27 C -5.5417 2.6717 2.3963 0
M  V30 28 C -4.6018 4.609 1.1428 0
M  V30 29 H 1.0788 -4.6368 -4.6886 0
M  V30 30 H 1.822 -3.1071 -5.3061 0
M  V30 31 H 0.7577 -4.0598 -6.353 0
M  V30 32 H -2.3241 -3.3127 -4.9954 0
M  V30 33 H -1.3651 -3.8908 -6.3674 0
M  V30 34 H -1.6045 -2.1286 -6.159 0
M  V30 35 H 1.8859 -2.8874 -3.0487 0
M  V30 36 H -2.239 -1.3672 -3.8311 0
M  V30 37 H 1.9429 -1.609 -1.0638 0
M  V30 38 H -2.1225 -0.1222 -1.8275 0
M  V30 39 H 0.5165 -1.6854 1.992 0
M  V30 40 H 2.1395 1.642 -0.2059 0
M  V30 41 H -2.1385 -0.736 1.484 0
M  V30 42 H -0.5138 2.612 -0.6812 0
M  V30 43 H 2.5027 -1.7456 3.3767 0
M  V30 44 H 4.1293 1.5891 1.1739 0
M  V30 45 H -4.0395 0.6098 2.1482 0
M  V30 46 H -2.4113 3.9653 -0.0218 0
M  V30 47 H 4.0091 -0.8644 5.0677 0
M  V30 48 H 5.7514 -0.9686 4.8261 0
M  V30 49 H 4.7085 -2.0939 3.9729 0
M  V30 50 H 6.1406 0.8436 2.0345 0
M  V30 51 H 6.5589 0.69 3.7327 0
M  V30 52 H 5.3434 1.8747 3.2596 0
M  V30 53 H -6.0215 1.7853 1.9667 0
M  V30 54 H -6.3397 3.3999 2.5785 0
M  V30 55 H -5.1106 2.4167 3.3707 0
M  V30 56 H -3.7741 5.1717 1.5884 0
M  V30 57 H -5.5309 5.0673 1.4994 0
M  V30 58 H -4.5879 4.7398 0.0552 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 2 5
M  V30 5 1 2 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 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 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 8 9
M  V30 29 1 18 21
M  V30 30 1 20 22
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 7 37
M  V30 40 1 8 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 15 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 20 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 54 1 26 52
M  V30 55 1 27 53
M  V30 56 1 27 54
M  V30 57 1 27 55
M  V30 58 1 28 56
M  V30 59 1 28 57
M  V30 60 1 28 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3468

>  <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

>  <DRUGBANK_ID>
DB00406

$$$$
DB00419
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 -2.5022 3.4417 0.7032 0
M  V30 2 C -1.8371 2.1688 0.6165 0 CFG=1
M  V30 3 C -1.118 2.0368 -0.7272 0 CFG=2
M  V30 4 C -0.8405 2.0449 1.7649 0 CFG=1
M  V30 5 O -2.1102 2.1537 -1.7607 0
M  V30 6 C -0.356 0.6836 -0.7985 0 CFG=2
M  V30 7 O -1.5525 2.0738 3.0078 0
M  V30 8 C -0.053 0.7361 1.6371 0
M  V30 9 N 0.6147 0.6016 0.3274 0
M  V30 10 C 0.2626 0.5141 -2.212 0
M  V30 11 C 1.5251 -0.5527 0.3092 0
M  V30 12 O 1.0401 1.6461 -2.589 0
M  V30 13 C 0.8667 -1.9405 0.319 0
M  V30 14 C 1.9237 -3.0473 0.2929 0
M  V30 15 C 1.2857 -4.4274 0.3028 0
M  V30 16 H -2.9716 3.5302 -0.1504 0
M  V30 17 H -2.6303 1.4163 0.7089 0
M  V30 18 H -0.4338 2.8869 -0.8498 0
M  V30 19 H -0.1566 2.9026 1.772 0
M  V30 20 H -1.6218 2.4221 -2.5625 0
M  V30 21 H -1.0896 -0.1278 -0.6922 0
M  V30 22 H -2.1523 2.8429 2.9304 0
M  V30 23 H -0.7286 -0.1084 1.8254 0
M  V30 24 H 0.6891 0.7136 2.4456 0
M  V30 25 H 0.8804 -0.3851 -2.2859 0
M  V30 26 H -0.5341 0.4021 -2.9557 0
M  V30 27 H 2.2027 -0.4762 1.1705 0
M  V30 28 H 2.1912 -0.469 -0.5576 0
M  V30 29 H 1.6287 1.3633 -3.3099 0
M  V30 30 H 0.2084 -2.0587 -0.5487 0
M  V30 31 H 0.2477 -2.0611 1.2151 0
M  V30 32 H 2.5465 -2.9459 -0.6033 0
M  V30 33 H 2.5853 -2.9511 1.1616 0
M  V30 34 H 2.0585 -5.2021 0.2837 0
M  V30 35 H 0.6803 -4.5733 1.2031 0
M  V30 36 H 0.6418 -4.5681 -0.5711 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 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 8 9
M  V30 16 1 1 16
M  V30 17 1 2 17
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 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 11 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 15 36
M  V30 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>
51634

>  <SMILES>
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

>  <DRUGBANK_ID>
DB00419

$$$$
DB00333
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 -3.08 -0.3155 1.1837 0
M  V30 2 C -2.2374 -0.6405 0.3403 0
M  V30 3 C -0.813 0.0582 0.2293 0
M  V30 4 C -2.5739 -1.7251 -0.6839 0
M  V30 5 C -0.4597 0.8216 1.543 0
M  V30 6 C -0.9531 1.0106 -0.994 0
M  V30 7 C 0.2437 -1.097 0.0578 0
M  V30 8 C -4.0636 -2.0203 -0.7489 0
M  V30 9 C 0.2233 2.0552 1.5228 0
M  V30 10 C -0.7423 0.2628 2.8059 0
M  V30 11 C -1.9153 2.045 -0.9486 0
M  V30 12 C -0.2051 0.8766 -2.1749 0
M  V30 13 C 1.7547 -0.7093 0.0467 0 CFG=2
M  V30 14 C 0.5704 2.7142 2.7059 0
M  V30 15 C -0.3966 0.9238 3.9883 0
M  V30 16 C -2.1025 2.9149 -2.0244 0
M  V30 17 C -0.3934 1.7495 -3.2518 0
M  V30 18 N 2.4299 -1.4576 -1.0465 0
M  V30 19 C 2.4175 -0.9237 1.4186 0
M  V30 20 C 0.2568 2.1505 3.9381 0
M  V30 21 C -1.3387 2.768 -3.1763 0
M  V30 22 C 3.6886 -0.8302 -1.4527 0
M  V30 23 C 2.6364 -2.8803 -0.7743 0
M  V30 24 H -2.0383 -2.6392 -0.4097 0
M  V30 25 H -2.2422 -1.402 -1.6748 0
M  V30 26 H 0.081 -1.8537 0.8395 0
M  V30 27 H 0.0142 -1.6212 -0.8797 0
M  V30 28 H -4.2685 -2.778 -1.5115 0
M  V30 29 H -4.6315 -1.1182 -0.9995 0
M  V30 30 H -4.4341 -2.3953 0.2109 0
M  V30 31 H 0.5041 2.5249 0.582 0
M  V30 32 H -1.2481 -0.6971 2.8903 0
M  V30 33 H -2.5305 2.1833 -0.0581 0
M  V30 34 H 0.5364 0.0926 -2.2982 0
M  V30 35 H 1.8314 0.3564 -0.1955 0
M  V30 36 H 1.0875 3.6692 2.661 0
M  V30 37 H -0.6427 0.4776 4.9484 0
M  V30 38 H -2.8465 3.7047 -1.9589 0
M  V30 39 H 0.2004 1.6276 -4.1544 0
M  V30 40 H 2.0095 -0.2471 2.1713 0
M  V30 41 H 3.4932 -0.7252 1.3809 0
M  V30 42 H 2.2739 -1.9445 1.7882 0
M  V30 43 H 0.5226 2.665 4.8574 0
M  V30 44 H -1.4823 3.4429 -4.0157 0
M  V30 45 H 4.4535 -0.8711 -0.6704 0
M  V30 46 H 3.5292 0.2182 -1.7281 0
M  V30 47 H 4.0897 -1.325 -2.3445 0
M  V30 48 H 3.3827 -3.056 0.0081 0
M  V30 49 H 1.7034 -3.3718 -0.4799 0
M  V30 50 H 2.9787 -3.3901 -1.6821 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 15 20
M  V30 24 1 17 21
M  V30 25 1 4 24
M  V30 26 1 4 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 8 29
M  V30 31 1 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 19 42
M  V30 44 1 20 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 23 48
M  V30 50 1 23 49
M  V30 51 1 23 50
M  V30 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>
4095

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

>  <DRUGBANK_ID>
DB00333

$$$$
DB00186
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 Cl 0.5785 -1.0747 2.5641 0
M  V30 2 C 1.8521 -0.4514 1.5778 0
M  V30 3 C 1.6976 -0.184 0.2115 0
M  V30 4 C 3.0958 -0.2474 2.185 0
M  V30 5 C 0.4048 -0.3543 -0.5142 0
M  V30 6 C 2.7974 0.2526 -0.5426 0
M  V30 7 C 4.182 0.208 1.4343 0
M  V30 8 N 0.4293 -1.1269 -1.5467 0
M  V30 9 C -0.7885 0.3889 -0.0127 0
M  V30 10 C 4.0344 0.4526 0.0703 0
M  V30 11 C -0.7851 -1.3197 -2.3352 0 CFG=2
M  V30 12 C -2.0539 -0.2138 0.0769 0
M  V30 13 C -0.6128 1.7079 0.4372 0
M  V30 14 O -1.3291 -0.1454 -2.9191 0
M  V30 15 C -1.8157 -2.112 -1.4907 0
M  V30 16 N -2.3364 -1.5103 -0.3732 0
M  V30 17 C -3.1123 0.4881 0.6689 0
M  V30 18 C -1.6817 2.3998 1.0016 0
M  V30 19 O -2.2243 -3.228 -1.8206 0
M  V30 20 C -2.9278 1.7936 1.1282 0
M  V30 21 Cl -1.4564 4.0115 1.5592 0
M  V30 22 H 3.2303 -0.4532 3.2446 0
M  V30 23 H 2.6878 0.4367 -1.6098 0
M  V30 24 H 5.1474 0.3591 1.9122 0
M  V30 25 H 4.8832 0.7931 -0.5182 0
M  V30 26 H -0.5081 -1.9747 -3.1701 0
M  V30 27 H 0.3518 2.2009 0.3507 0
M  V30 28 H -2.0107 -0.454 -3.5395 0
M  V30 29 H -3.0623 -2.0464 0.0846 0
M  V30 30 H -4.0966 0.0342 0.7604 0
M  V30 31 H -3.7602 2.3318 1.5748 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 7 10
M  V30 22 1 15 16
M  V30 23 1 18 20
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 16 29
M  V30 32 1 17 30
M  V30 33 1 20 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3958

>  <SMILES>
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2

>  <DRUGBANK_ID>
DB00186

$$$$
DB00218
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.0805 -3.2261 -1.4507 0
M  V30 2 C -0.3975 -2.3538 -0.55 0
M  V30 3 C 0.091 -1.0368 -0.493 0
M  V30 4 C -1.3578 -2.8347 0.3323 0
M  V30 5 N 1.0631 -0.5743 -1.3618 0
M  V30 6 C -0.4729 -0.2085 0.5202 0
M  V30 7 C -1.8485 -2.0089 1.3443 0
M  V30 8 C 1.1829 -0.9641 -2.7721 0
M  V30 9 C 2.2633 0.12 -0.8878 0
M  V30 10 O -0.1522 1.1371 0.5182 0
M  V30 11 C -1.3905 -0.687 1.4934 0
M  V30 12 C -2.8789 -2.5553 2.2653 0
M  V30 13 C 2.6538 -0.6292 -3.1246 0 CFG=2
M  V30 14 C 2.9941 0.5266 -2.1754 0 CFG=1
M  V30 15 C -0.9678 1.8267 -0.4326 0
M  V30 16 N -1.8869 0.0771 2.5943 0
M  V30 17 O -3.197 -3.7365 2.185 0
M  V30 18 C -3.4828 -1.6363 3.259 0
M  V30 19 N 2.9697 -0.3756 -4.5363 0
M  V30 20 C 2.5063 1.8817 -2.7043 0
M  V30 21 C -2.9399 -0.4126 3.3469 0
M  V30 22 C -1.303 1.3698 3.0039 0
M  V30 23 C -4.6197 -2.0312 4.109 0
M  V30 24 C 2.4539 0.9073 -5.016 0
M  V30 25 C 2.9297 2.0742 -4.155 0
M  V30 26 C 0.1322 1.4801 3.4606 0
M  V30 27 C -0.9717 1.6852 4.4461 0
M  V30 28 O -5.3687 -2.9762 3.9459 0
M  V30 29 O -4.8079 -1.2097 5.1631 0
M  V30 30 H -1.6989 -3.8619 0.2301 0
M  V30 31 H 1.0011 -2.022 -2.9724 0
M  V30 32 H 0.47 -0.3781 -3.3614 0
M  V30 33 H 2.065 0.9942 -0.2632 0
M  V30 34 H 2.8802 -0.5807 -0.3121 0
M  V30 35 H 3.2535 -1.4991 -2.8203 0
M  V30 36 H 4.076 0.5862 -2.0044 0
M  V30 37 H -0.7709 1.4946 -1.4566 0
M  V30 38 H -0.7203 2.8908 -0.3712 0
M  V30 39 H -2.0321 1.7135 -0.1976 0
M  V30 40 H 3.9854 -0.3689 -4.6393 0
M  V30 41 H 1.4141 1.9573 -2.6394 0
M  V30 42 H 2.9114 2.6905 -2.0849 0
M  V30 43 H -3.3219 0.3114 4.0628 0
M  V30 44 H -1.7054 2.1959 2.4225 0
M  V30 45 H 2.7957 1.0565 -6.0464 0
M  V30 46 H 1.3591 0.8848 -5.0579 0
M  V30 47 H 2.5123 3.0117 -4.5398 0
M  V30 48 H 4.0218 2.1614 -4.2138 0
M  V30 49 H 0.6957 2.3434 3.1274 0
M  V30 50 H 0.7168 0.5705 3.5312 0
M  V30 51 H -1.1093 0.92 5.2008 0
M  V30 52 H -1.1586 2.6932 4.7973 0
M  V30 53 H -5.5761 -1.6142 5.6209 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 7 11
M  V30 30 1 13 14
M  V30 31 2 18 21
M  V30 32 1 24 25
M  V30 33 1 26 27
M  V30 34 1 4 30
M  V30 35 1 8 31
M  V30 36 1 8 32
M  V30 37 1 9 33
M  V30 38 1 9 34
M  V30 39 1 13 35
M  V30 40 1 14 36
M  V30 41 1 15 37
M  V30 42 1 15 38
M  V30 43 1 15 39
M  V30 44 1 19 40
M  V30 45 1 20 41
M  V30 46 1 20 42
M  V30 47 1 21 43
M  V30 48 1 22 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 26 49
M  V30 54 1 26 50
M  V30 55 1 27 51
M  V30 56 1 27 52
M  V30 57 1 29 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
152946

>  <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

>  <DRUGBANK_ID>
DB00218

$$$$
DB00176
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 F -5.0724 -4.6754 -1.7414 0
M  V30 2 C -5.4556 -3.4082 -1.4197 0
M  V30 3 F -6.2901 -3.5294 -0.3512 0
M  V30 4 F -6.2305 -2.9805 -2.4548 0
M  V30 5 C -4.2887 -2.4936 -1.1334 0
M  V30 6 C -3.1095 -2.9968 -0.5642 0
M  V30 7 C -4.3748 -1.1203 -1.4002 0
M  V30 8 C -2.0331 -2.1485 -0.2782 0
M  V30 9 C -3.2997 -0.273 -1.1153 0
M  V30 10 C -2.1218 -0.7783 -0.5475 0
M  V30 11 C -0.9935 0.1688 -0.2618 0
M  V30 12 N -0.9775 1.316 -0.881 0
M  V30 13 C 0.0833 -0.2468 0.7385 0
M  V30 14 O 0.1308 2.0912 -0.5158 0
M  V30 15 C 1.3175 -0.788 0.0159 0
M  V30 16 C 0.0895 3.32 -1.2439 0
M  V30 17 C 2.4304 -1.2176 0.9701 0
M  V30 18 C 1.3259 4.1492 -0.8842 0
M  V30 19 C 3.0891 -0.0507 1.6994 0
M  V30 20 N 2.5831 3.5103 -1.2964 0
M  V30 21 O 4.1566 -0.5708 2.4916 0
M  V30 22 C 4.8467 0.4631 3.1816 0
M  V30 23 H -3.0205 -4.0607 -0.3452 0
M  V30 24 H -5.2809 -0.7004 -1.8357 0
M  V30 25 H -1.1337 -2.5895 0.1411 0
M  V30 26 H -3.3925 0.789 -1.3363 0
M  V30 27 H -0.3108 -0.9917 1.4373 0
M  V30 28 H 0.3359 0.6213 1.3566 0
M  V30 29 H 1.7065 -0.0434 -0.6886 0
M  V30 30 H 1.0286 -1.6536 -0.5925 0
M  V30 31 H -0.8164 3.8702 -0.9654 0
M  V30 32 H 0.0637 3.1122 -2.3201 0
M  V30 33 H 3.1998 -1.7539 0.4 0
M  V30 34 H 2.0484 -1.9419 1.7002 0
M  V30 35 H 1.3662 4.2975 0.2002 0
M  V30 36 H 1.2608 5.1347 -1.3562 0
M  V30 37 H 3.4865 0.6712 0.9769 0
M  V30 38 H 2.3724 0.4545 2.3549 0
M  V30 39 H 2.5927 2.5621 -0.9157 0
M  V30 40 H 2.5765 3.3846 -2.3088 0
M  V30 41 H 5.6474 0.0086 3.771 0
M  V30 42 H 4.1687 0.9897 3.8602 0
M  V30 43 H 5.2915 1.1668 2.4715 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 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 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 10
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 8 25
M  V30 26 1 9 26
M  V30 27 1 13 27
M  V30 28 1 13 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 37 1 19 37
M  V30 38 1 19 38
M  V30 39 1 20 39
M  V30 40 1 20 40
M  V30 41 1 22 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>
5324346

>  <SMILES>
COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F

>  <DRUGBANK_ID>
DB00176

$$$$
DB00842
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 Cl -1.2218 4.3222 0.6515 0
M  V30 2 C -1.5303 2.6428 0.4465 0
M  V30 3 C -0.503 1.795 0.041 0
M  V30 4 C -2.8027 2.1389 0.7002 0
M  V30 5 C -0.7471 0.4208 -0.1149 0
M  V30 6 C -3.0567 0.7772 0.5243 0
M  V30 7 C 0.4014 -0.4696 -0.4564 0
M  V30 8 C -2.0404 -0.0844 0.0921 0
M  V30 9 N 0.3688 -1.4167 -1.3316 0
M  V30 10 C 1.6955 -0.2681 0.2706 0
M  V30 11 N -2.3941 -1.4259 -0.1028 0
M  V30 12 C -0.8606 -1.6787 -2.0749 0 CFG=1
M  V30 13 C 2.8977 -0.42 -0.4299 0
M  V30 14 C 1.7209 0.0375 1.6374 0
M  V30 15 C -1.9244 -2.2465 -1.0984 0
M  V30 16 O -1.3476 -0.6021 -2.8617 0
M  V30 17 C 4.1167 -0.2395 0.2249 0
M  V30 18 C 2.9431 0.2172 2.2882 0
M  V30 19 O -2.401 -3.3775 -1.2205 0
M  V30 20 C 4.1384 0.0825 1.5817 0
M  V30 21 H 0.4849 2.2059 -0.153 0
M  V30 22 H -3.6036 2.8006 1.021 0
M  V30 23 H -4.0631 0.4041 0.7012 0
M  V30 24 H -3.1489 -1.8264 0.4391 0
M  V30 25 H -0.6284 -2.4889 -2.7765 0
M  V30 26 H 2.8864 -0.6774 -1.4867 0
M  V30 27 H 0.8022 0.1222 2.2109 0
M  V30 28 H -2.0374 -0.9843 -3.4295 0
M  V30 29 H 5.0483 -0.3555 -0.3229 0
M  V30 30 H 2.9648 0.4541 3.3492 0
M  V30 31 H 5.0891 0.219 2.0912 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 6 8
M  V30 21 1 12 15
M  V30 22 1 18 20
M  V30 23 1 3 21
M  V30 24 1 4 22
M  V30 25 1 6 23
M  V30 26 1 11 24
M  V30 27 1 12 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 33 1 20 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>
4616

>  <SMILES>
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

>  <DRUGBANK_ID>
DB00842

$$$$
DB00584
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6087 1.027 0.6319 0
M  V30 2 C -3.3099 0.4706 1.4621 0
M  V30 3 O -4.5733 0.9006 1.6609 0
M  V30 4 C -2.9624 -0.7841 2.2763 0 CFG=1
M  V30 5 N -1.5137 -1.0186 2.3268 0
M  V30 6 C -3.3329 -0.6207 3.7543 0
M  V30 7 C -0.7071 -1.631 1.3865 0
M  V30 8 C -0.9559 -0.623 3.6095 0
M  V30 9 C -2.0997 0.0562 4.3439 0
M  V30 10 O 0.4811 -1.8527 1.6391 0
M  V30 11 C -1.351 -2.0699 0.0493 0 CFG=1
M  V30 12 N -0.4529 -1.8337 -1.1019 0
M  V30 13 C -1.6406 -3.5689 0.1525 0
M  V30 14 C -0.4171 -0.4155 -1.5513 0 CFG=2
M  V30 15 C -0.1942 -0.397 -3.0826 0
M  V30 16 C 0.6332 0.4212 -0.8034 0
M  V30 17 O -0.3916 -1.3656 -3.8116 0
M  V30 18 O 0.1627 0.8399 -3.5263 0
M  V30 19 C 2.0595 -0.1287 -0.9199 0
M  V30 20 C 0.3762 0.9237 -4.9396 0
M  V30 21 C 3.0425 0.7425 -0.175 0
M  V30 22 C 0.8382 2.3311 -5.2633 0
M  V30 23 C 3.6882 1.8056 -0.8193 0
M  V30 24 C 3.2953 0.5134 1.184 0
M  V30 25 C 4.5813 2.6174 -0.118 0
M  V30 26 C 4.1886 1.3257 1.8833 0
M  V30 27 C 4.8322 2.3767 1.2321 0
M  V30 28 H -4.6599 1.6747 1.0638 0
M  V30 29 H -3.4721 -1.6377 1.8196 0
M  V30 30 H -4.244 -0.0451 3.9382 0
M  V30 31 H -3.4588 -1.6088 4.2148 0
M  V30 32 H -0.0921 0.0341 3.4681 0
M  V30 33 H -0.6277 -1.5286 4.1322 0
M  V30 34 H -2.0281 -0.0571 5.4292 0
M  V30 35 H -2.1143 1.128 4.1124 0
M  V30 36 H -2.3012 -1.5612 -0.1269 0
M  V30 37 H -0.7691 -2.3984 -1.8965 0
M  V30 38 H -2.2936 -3.7817 1.0062 0
M  V30 39 H -0.7204 -4.1478 0.2943 0
M  V30 40 H -2.1396 -3.9377 -0.7502 0
M  V30 41 H -1.4066 0.039 -1.4237 0
M  V30 42 H 0.3552 0.5077 0.253 0
M  V30 43 H 0.6144 1.4525 -1.1804 0
M  V30 44 H 2.1207 -1.1504 -0.5271 0
M  V30 45 H 2.3643 -0.1926 -1.9715 0
M  V30 46 H -0.5604 0.7101 -5.4663 0
M  V30 47 H 1.1447 0.2041 -5.2436 0
M  V30 48 H 1.0156 2.4467 -6.336 0
M  V30 49 H 0.0892 3.065 -4.9473 0
M  V30 50 H 1.7618 2.5668 -4.7241 0
M  V30 51 H 3.4972 2.0059 -1.8707 0
M  V30 52 H 2.7921 -0.303 1.7006 0
M  V30 53 H 5.0809 3.438 -0.6253 0
M  V30 54 H 4.3804 1.1362 2.9357 0
M  V30 55 H 5.5283 3.0082 1.777 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 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 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 8 9
M  V30 28 1 26 27
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 6 30
M  V30 32 1 6 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 11 36
M  V30 38 1 12 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 16 42
M  V30 44 1 16 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 22 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 24 52
M  V30 54 1 25 53
M  V30 55 1 26 54
M  V30 56 1 27 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5388962

>  <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O

>  <DRUGBANK_ID>
DB00584

$$$$
DB00481
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 S -0.8875 0.0806 -5.8201 0
M  V30 2 C -0.0949 0.2623 -4.315 0
M  V30 3 C -1.1819 1.7637 -5.9763 0
M  V30 4 C 0.4943 -0.9237 -3.6732 0
M  V30 5 C -0.1215 1.5827 -3.8824 0
M  V30 6 C -0.7097 2.4678 -4.8672 0
M  V30 7 C -1.8166 2.41 -7.0577 0
M  V30 8 C -0.2658 -2.0815 -3.4426 0
M  V30 9 C 1.8237 -0.891 -3.2243 0
M  V30 10 C 0.4141 2.0372 -2.5979 0
M  V30 11 C -0.8896 3.876 -4.8544 0
M  V30 12 C -1.9691 3.7932 -7.003 0
M  V30 13 C 0.2894 -3.1814 -2.7819 0
M  V30 14 C 2.3795 -1.9894 -2.5652 0
M  V30 15 O 1.2292 2.9528 -2.5262 0
M  V30 16 C -0.0541 1.3836 -1.3424 0
M  V30 17 C -1.5156 4.5255 -5.9215 0
M  V30 18 O -2.5737 4.4757 -8.0185 0
M  V30 19 C 1.6087 -3.1238 -2.348 0
M  V30 20 C -1.3326 0.8271 -1.2282 0
M  V30 21 C 0.8123 1.349 -0.2431 0
M  V30 22 O 2.1892 -4.1707 -1.6968 0
M  V30 23 C -1.7193 0.2143 -0.0333 0
M  V30 24 C 0.4196 0.7324 0.95 0
M  V30 25 C -0.8466 0.1568 1.0567 0
M  V30 26 O -1.3521 -0.4779 2.1571 0
M  V30 27 C -0.4822 -0.6114 3.2881 0
M  V30 28 C -1.2359 -1.3861 4.3771 0
M  V30 29 N -0.5607 -1.656 5.6476 0
M  V30 30 C -0.3329 -0.4996 6.5103 0
M  V30 31 C 0.5529 -2.5991 5.5943 0
M  V30 32 C 1.0312 0.1719 6.3477 0
M  V30 33 C 1.9327 -1.9639 5.4165 0
M  V30 34 C 2.1633 -0.8433 6.4213 0
M  V30 35 H -2.1708 1.8319 -7.9041 0
M  V30 36 H -1.305 -2.1325 -3.7602 0
M  V30 37 H 2.4447 -0.013 -3.3925 0
M  V30 38 H -0.5297 4.4639 -4.0119 0
M  V30 39 H -0.3217 -4.0621 -2.6125 0
M  V30 40 H 3.4102 -1.9582 -2.2238 0
M  V30 41 H -1.642 5.6046 -5.9014 0
M  V30 42 H -2.8139 3.8473 -8.719 0
M  V30 43 H -2.0418 0.8643 -2.0506 0
M  V30 44 H 1.8031 1.794 -0.3141 0
M  V30 45 H 1.5403 -4.8895 -1.6237 0
M  V30 46 H -2.7118 -0.2227 0.0504 0
M  V30 47 H 1.1271 0.7213 1.7725 0
M  V30 48 H -0.218 0.3846 3.6549 0
M  V30 49 H 0.412 -1.1662 2.9896 0
M  V30 50 H -2.1781 -0.8602 4.5844 0
M  V30 51 H -1.5706 -2.341 3.9491 0
M  V30 52 H -0.4187 -0.844 7.5493 0
M  V30 53 H -1.1286 0.2453 6.3884 0
M  V30 54 H 0.3909 -3.3554 4.8167 0
M  V30 55 H 0.5563 -3.1558 6.5406 0
M  V30 56 H 1.1634 0.9229 7.1352 0
M  V30 57 H 1.0836 0.7078 5.3948 0
M  V30 58 H 2.0464 -1.5712 4.4012 0
M  V30 59 H 2.7054 -2.731 5.5424 0
M  V30 60 H 3.1219 -0.3519 6.2224 0
M  V30 61 H 2.2191 -1.2611 7.4339 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 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 5 6
M  V30 35 1 12 17
M  V30 36 1 14 19
M  V30 37 1 24 25
M  V30 38 1 33 34
M  V30 39 1 7 35
M  V30 40 1 8 36
M  V30 41 1 9 37
M  V30 42 1 11 38
M  V30 43 1 13 39
M  V30 44 1 14 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 27 48
M  V30 53 1 27 49
M  V30 54 1 28 50
M  V30 55 1 28 51
M  V30 56 1 30 52
M  V30 57 1 30 53
M  V30 58 1 31 54
M  V30 59 1 31 55
M  V30 60 1 32 56
M  V30 61 1 32 57
M  V30 62 1 33 58
M  V30 63 1 33 59
M  V30 64 1 34 60
M  V30 65 1 34 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5035

>  <SMILES>
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

>  <DRUGBANK_ID>
DB00481

$$$$
DB00353
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1959 -2.7123 -0.239 0
M  V30 2 C -0.8434 -1.9324 0.6403 0
M  V30 3 N -1.6212 -1.6592 1.751 0
M  V30 4 C 0.4716 -1.1469 0.6068 0 CFG=2
M  V30 5 C -2.9193 -2.3021 1.9749 0 CFG=2
M  V30 6 C 0.2108 0.2537 0.1126 0
M  V30 7 C 1.4933 -1.8707 -0.2846 0
M  V30 8 C -4.0007 -1.6612 1.0808 0
M  V30 9 C -3.2474 -2.2396 3.4789 0
M  V30 10 C 1.0646 0.8675 -0.7285 0
M  V30 11 N 2.7169 -1.0587 -0.4515 0
M  V30 12 O -5.2008 -2.4245 1.0753 0
M  V30 13 C -4.4532 -3.0622 3.9051 0
M  V30 14 C 0.7804 2.2267 -1.2453 0
M  V30 15 C 2.4064 0.2077 -1.1862 0 CFG=2
M  V30 16 C 3.7313 -1.8533 -1.1505 0
M  V30 17 C 1.9201 2.936 -1.6466 0
M  V30 18 C -0.4564 2.8657 -1.3912 0
M  V30 19 C 3.6341 1.1942 -1.0949 0
M  V30 20 C 1.8405 4.2189 -2.1616 0
M  V30 21 C 3.275 2.5421 -1.6197 0
M  V30 22 C -0.5317 4.1657 -1.9123 0
M  V30 23 N 3.1347 4.6001 -2.4437 0
M  V30 24 C 0.6153 4.8729 -2.3077 0
M  V30 25 C 4.0145 3.5893 -2.1183 0
M  V30 26 H -1.298 -0.9677 2.4166 0
M  V30 27 H 0.8603 -1.0859 1.6321 0
M  V30 28 H -2.8165 -3.3574 1.6906 0
M  V30 29 H -0.6889 0.7501 0.4613 0
M  V30 30 H 1.0648 -2.1188 -1.2661 0
M  V30 31 H 1.7426 -2.825 0.1983 0
M  V30 32 H -3.6498 -1.5924 0.0455 0
M  V30 33 H -4.2332 -0.6459 1.4205 0
M  V30 34 H -3.3925 -1.197 3.7889 0
M  V30 35 H -2.3779 -2.6048 4.0414 0
M  V30 36 H -5.7551 -2.0747 0.3565 0
M  V30 37 H -5.3886 -2.6153 3.558 0
M  V30 38 H -4.5049 -3.109 4.9981 0
M  V30 39 H -4.3884 -4.0867 3.5263 0
M  V30 40 H 2.2537 -0.0355 -2.2501 0
M  V30 41 H 4.6905 -1.3293 -1.1932 0
M  V30 42 H 3.9267 -2.7865 -0.6094 0
M  V30 43 H 3.4265 -2.1092 -2.1715 0
M  V30 44 H -1.3753 2.3561 -1.1167 0
M  V30 45 H 3.9524 1.2969 -0.0495 0
M  V30 46 H 4.4825 0.8036 -1.6673 0
M  V30 47 H -1.5063 4.6386 -2.0179 0
M  V30 48 H 3.3973 5.4953 -2.8318 0
M  V30 49 H 0.5448 5.8771 -2.7108 0
M  V30 50 H 5.0782 3.714 -2.2691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 1 11 15
M  V30 26 1 19 21
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 15 40
M  V30 44 1 16 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 24 49
M  V30 53 1 25 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8226

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

>  <DRUGBANK_ID>
DB00353

$$$$
DB00190
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 -2.8986 0.1565 -0.9393 0
M  V30 2 C -2.3099 -0.2697 0.0441 0
M  V30 3 O -2.5247 -1.5478 0.4306 0
M  V30 4 C -1.3886 0.5358 0.9937 0 CFG=1
M  V30 5 N -2.1805 0.7211 2.2639 0
M  V30 6 C -0.0762 -0.2582 1.2533 0
M  V30 7 C -1.1205 1.9102 0.3474 0
M  V30 8 N -1.4513 1.5015 3.252 0
M  V30 9 C 0.7712 -0.5774 0.0366 0
M  V30 10 C 1.732 0.3377 -0.4212 0
M  V30 11 C 0.6109 -1.7956 -0.6464 0
M  V30 12 C 2.4914 0.0372 -1.5443 0
M  V30 13 C 1.3927 -2.0966 -1.7648 0
M  V30 14 O 3.3687 0.9704 -2.0167 0
M  V30 15 C 2.3399 -1.1814 -2.1967 0
M  V30 16 O 3.1449 -1.5093 -3.2488 0
M  V30 17 H -3.1699 -1.881 -0.2269 0
M  V30 18 H -3.053 1.1987 2.0027 0
M  V30 19 H 0.5648 0.2931 1.9546 0
M  V30 20 H -0.3048 -1.2025 1.7674 0
M  V30 21 H -0.3883 2.493 0.9168 0
M  V30 22 H -2.0405 2.5043 0.2798 0
M  V30 23 H -0.7467 1.8085 -0.6774 0
M  V30 24 H -2.0674 1.7651 4.0288 0
M  V30 25 H -0.7243 0.9326 3.6989 0
M  V30 26 H 1.8793 1.2898 0.0822 0
M  V30 27 H -0.1159 -2.5284 -0.3012 0
M  V30 28 H 1.2748 -3.0461 -2.2781 0
M  V30 29 H 3.3047 0.9261 -2.9887 0
M  V30 30 H 4.0202 -1.1333 -3.0414 0
M  V30 END ATOM
M  V30 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 15 16
M  V30 16 1 13 15
M  V30 17 1 3 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 8 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 16 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>
34359

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

>  <DRUGBANK_ID>
DB00190

$$$$
DB00287
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.7231 0.0793 8.195 0
M  V30 2 C 4.3617 0.0691 8.2062 0
M  V30 3 F 3.9753 1.3225 7.8371 0
M  V30 4 F 4.0001 -0.0587 9.5139 0
M  V30 5 C 3.7895 -1.0112 7.3248 0
M  V30 6 C 3.565 -0.7693 5.9601 0
M  V30 7 C 3.5069 -2.2832 7.8398 0
M  V30 8 C 3.0523 -1.7657 5.1246 0
M  V30 9 C 2.9979 -3.2814 7.0094 0
M  V30 10 O 2.884 -1.3841 3.823 0
M  V30 11 C 2.7704 -3.0237 5.6551 0
M  V30 12 C 2.2706 -2.3342 2.9382 0
M  V30 13 C 2.1157 -1.6897 1.5483 0 CFG=2
M  V30 14 O 3.3774 -1.1989 1.0953 0
M  V30 15 C 1.1557 -0.5322 1.5433 0
M  V30 16 C 0.0315 -0.4879 0.8081 0
M  V30 17 C -0.9848 0.6362 0.7572 0 CFG=1
M  V30 18 C -0.5836 1.9633 1.4343 0 CFG=2
M  V30 19 C -1.3485 1.0345 -0.7074 0 CFG=2
M  V30 20 O -0.8479 1.9412 2.8279 0
M  V30 21 C -1.457 2.9891 0.7381 0
M  V30 22 C -1.3308 2.5805 -0.7175 0 CFG=2
M  V30 23 C -2.6891 0.4404 -1.1839 0
M  V30 24 O -2.3534 3.16 -1.5031 0
M  V30 25 C -2.7322 -1.0649 -1.1684 0
M  V30 26 C -2.4481 -1.8877 -2.1908 0
M  V30 27 C -1.9653 -1.4868 -3.5557 0
M  V30 28 C -3.0459 -1.7162 -4.6155 0
M  V30 29 C -2.5663 -1.365 -6.0199 0
M  V30 30 C -2.4418 0.1257 -6.2061 0
M  V30 31 O -3.3834 0.8659 -6.4535 0
M  V30 32 O -1.1507 0.517 -6.0268 0
M  V30 33 C -0.9038 1.9334 -6.0957 0
M  V30 34 C 0.5614 2.1162 -6.4708 0
M  V30 35 C -1.1954 2.5656 -4.7394 0
M  V30 36 H 3.7874 0.2109 5.5405 0
M  V30 37 H 3.6814 -2.5011 8.8926 0
M  V30 38 H 2.7786 -4.2657 7.4171 0
M  V30 39 H 2.3773 -3.8294 5.0439 0
M  V30 40 H 2.9335 -3.2029 2.8457 0
M  V30 41 H 1.2892 -2.6422 3.3189 0
M  V30 42 H 1.7915 -2.4581 0.8378 0
M  V30 43 H 3.7732 -0.7411 1.8601 0
M  V30 44 H 1.4107 0.2929 2.2032 0
M  V30 45 H -0.2033 -1.3465 0.1797 0
M  V30 46 H -1.8814 0.2562 1.2673 0
M  V30 47 H 0.4753 2.1998 1.2758 0
M  V30 48 H -0.5661 0.6924 -1.3995 0
M  V30 49 H -0.6203 2.8158 3.1867 0
M  V30 50 H -1.1149 4.0145 0.9134 0
M  V30 51 H -2.4968 2.9467 1.0861 0
M  V30 52 H -0.3663 2.9217 -1.1144 0
M  V30 53 H -2.9172 0.8012 -2.1939 0
M  V30 54 H -3.5066 0.8078 -0.5499 0
M  V30 55 H -2.2906 4.1266 -1.4144 0
M  V30 56 H -3.0562 -1.5125 -0.2294 0
M  V30 57 H -2.5525 -2.9594 -2.0259 0
M  V30 58 H -1.0786 -2.0864 -3.7944 0
M  V30 59 H -1.638 -0.4431 -3.5632 0
M  V30 60 H -3.9384 -1.1273 -4.368 0
M  V30 61 H -3.3464 -2.7715 -4.6044 0
M  V30 62 H -1.6141 -1.8541 -6.2544 0
M  V30 63 H -3.2862 -1.7243 -6.7646 0
M  V30 64 H -1.5224 2.3946 -6.8749 0
M  V30 65 H 0.8253 3.1758 -6.5406 0
M  V30 66 H 0.7691 1.6406 -7.4353 0
M  V30 67 H 1.2186 1.6373 -5.7365 0
M  V30 68 H -0.9736 3.637 -4.7448 0
M  V30 69 H -2.2469 2.433 -4.4651 0
M  V30 70 H -0.6038 2.0883 -3.9504 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 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 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 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 21 22
M  V30 37 1 6 36
M  V30 38 1 7 37
M  V30 39 1 9 38
M  V30 40 1 11 39
M  V30 41 1 12 40
M  V30 42 1 12 41
M  V30 43 1 13 42
M  V30 44 1 14 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 19 48
M  V30 50 1 20 49
M  V30 51 1 21 50
M  V30 52 1 21 51
M  V30 53 1 22 52
M  V30 54 1 23 53
M  V30 55 1 23 54
M  V30 56 1 24 55
M  V30 57 1 25 56
M  V30 58 1 26 57
M  V30 59 1 27 58
M  V30 60 1 27 59
M  V30 61 1 28 60
M  V30 62 1 28 61
M  V30 63 1 29 62
M  V30 64 1 29 63
M  V30 65 1 33 64
M  V30 66 1 34 65
M  V30 67 1 34 66
M  V30 68 1 34 67
M  V30 69 1 35 68
M  V30 70 1 35 69
M  V30 71 1 35 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 17 18 19 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5282226

>  <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F

>  <DRUGBANK_ID>
DB00287

$$$$
DB00343
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 S -0.3212 -0.8031 1.2853 0
M  V30 2 C -1.1606 0.7344 0.9384 0
M  V30 3 C 0.707 -1.0531 -0.236 0 CFG=1
M  V30 4 C -0.512 1.9428 0.6164 0
M  V30 5 C -2.5607 0.7175 1.0371 0
M  V30 6 C 0.2239 -2.2721 -1.0182 0
M  V30 7 C 0.9697 0.1636 -1.1512 0 CFG=1
M  V30 8 N 0.9019 2.0485 0.5166 0
M  V30 9 C -1.2802 3.0903 0.3581 0
M  V30 10 C -3.3117 1.8676 0.7893 0
M  V30 11 C -1.0753 -2.353 -1.5405 0
M  V30 12 C 1.1002 -3.3438 -1.2523 0
M  V30 13 O -0.2097 0.5658 -1.857 0
M  V30 14 C 1.6792 1.223 -0.2893 0
M  V30 15 C 1.5843 3.0098 1.3939 0
M  V30 16 C -2.6718 3.0528 0.4445 0
M  V30 17 C -1.4814 -3.4733 -2.2702 0
M  V30 18 C 0.6899 -4.4652 -1.9838 0
M  V30 19 C -0.0247 1.5193 -2.8052 0
M  V30 20 O 2.9144 1.275 -0.2802 0
M  V30 21 C 2.123 2.3749 2.6969 0
M  V30 22 C -0.6042 -4.5344 -2.4963 0
M  V30 23 O 1.0397 2.0532 -3.0761 0
M  V30 24 C -1.3242 1.8239 -3.4844 0
M  V30 25 N 1.0843 1.8682 3.6163 0
M  V30 26 O -1.129 -5.5655 -3.2251 0
M  V30 27 C 0.3189 2.948 4.2375 0
M  V30 28 C 1.6884 1.0241 4.6483 0
M  V30 29 C -0.2787 -6.6794 -3.4654 0
M  V30 30 H 1.678 -1.3258 0.2003 0
M  V30 31 H -3.08 -0.1995 1.3093 0
M  V30 32 H 1.6972 -0.1545 -1.9131 0
M  V30 33 H -0.7978 4.0229 0.0752 0
M  V30 34 H -4.3956 1.8344 0.868 0
M  V30 35 H -1.7881 -1.5464 -1.3834 0
M  V30 36 H 2.1173 -3.3191 -0.8651 0
M  V30 37 H 0.9385 3.8657 1.613 0
M  V30 38 H 2.4401 3.4177 0.8407 0
M  V30 39 H -3.2541 3.9492 0.2461 0
M  V30 40 H -2.4935 -3.5192 -2.6647 0
M  V30 41 H 1.4075 -5.2647 -2.1334 0
M  V30 42 H 2.7799 1.5434 2.4111 0
M  V30 43 H 2.7561 3.1086 3.213 0
M  V30 44 H -1.6891 0.9324 -4.0004 0
M  V30 45 H -2.0564 2.1696 -2.7507 0
M  V30 46 H -1.1707 2.6173 -4.2212 0
M  V30 47 H -0.2255 3.5333 3.4907 0
M  V30 48 H 0.9572 3.6284 4.8126 0
M  V30 49 H -0.4413 2.5396 4.9133 0
M  V30 50 H 2.4076 1.5763 5.264 0
M  V30 51 H 2.2039 0.1698 4.1957 0
M  V30 52 H 0.9177 0.6074 5.3064 0
M  V30 53 H 0.5952 -6.388 -4.0573 0
M  V30 54 H -0.8452 -7.4126 -4.0475 0
M  V30 55 H 0.0199 -7.1583 -2.5271 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 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 8 14
M  V30 30 1 10 16
M  V30 31 1 18 22
M  V30 32 1 3 30
M  V30 33 1 5 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 12 36
M  V30 39 1 15 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 24 46
M  V30 49 1 27 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 52 1 28 50
M  V30 53 1 28 51
M  V30 54 1 28 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 57 1 29 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
39186

>  <SMILES>
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O

>  <DRUGBANK_ID>
DB00343

$$$$
DB00392
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 -0.2403 -3.8503 -1.0417 0
M  V30 2 C -1.5802 -3.1557 -0.0957 0
M  V30 3 C 1.17 -3.0082 -0.3524 0
M  V30 4 C -1.4392 -2.0029 0.7026 0
M  V30 5 C -2.8175 -3.8188 -0.1887 0
M  V30 6 C 1.0582 -1.8596 0.4564 0
M  V30 7 C 2.4326 -3.5312 -0.6856 0
M  V30 8 N -0.208 -1.3023 0.7835 0
M  V30 9 C -2.5649 -1.6073 1.4548 0
M  V30 10 C -3.921 -3.3768 0.5344 0
M  V30 11 C 2.2586 -1.2982 0.9412 0
M  V30 12 C 3.5991 -2.9426 -0.2064 0
M  V30 13 C -0.2724 0.1795 0.9212 0
M  V30 14 C -3.7906 -2.2763 1.3677 0
M  V30 15 C 3.5111 -1.8274 0.6129 0
M  V30 16 C 0.0375 0.9347 -0.4146 0 CFG=2
M  V30 17 N 0.274 2.3857 -0.1379 0
M  V30 18 C -1.0411 0.662 -1.4771 0
M  V30 19 C -0.97 3.154 0.0396 0
M  V30 20 C 1.1552 3.0053 -1.1456 0
M  V30 21 C -0.7499 4.4102 0.8788 0
M  V30 22 C 2.6182 2.6172 -0.946 0
M  V30 23 H -2.9223 -4.6975 -0.8217 0
M  V30 24 H 2.5112 -4.4101 -1.322 0
M  V30 25 H -2.5029 -0.7871 2.1642 0
M  V30 26 H -4.869 -3.9026 0.4615 0
M  V30 27 H 2.2482 -0.4393 1.6054 0
M  V30 28 H 4.5682 -3.359 -0.4663 0
M  V30 29 H -1.2465 0.521 1.2801 0
M  V30 30 H 0.419 0.5068 1.7068 0
M  V30 31 H -4.6355 -1.9397 1.9634 0
M  V30 32 H 4.4135 -1.3657 1.0057 0
M  V30 33 H 0.966 0.5129 -0.8095 0
M  V30 34 H -0.8687 1.2489 -2.3847 0
M  V30 35 H -2.0471 0.8891 -1.1097 0
M  V30 36 H -1.0289 -0.3903 -1.778 0
M  V30 37 H -1.4168 3.4211 -0.9259 0
M  V30 38 H -1.7152 2.5592 0.5793 0
M  V30 39 H 0.8362 2.7638 -2.1659 0
M  V30 40 H 1.1193 4.0974 -1.0683 0
M  V30 41 H -1.7109 4.8965 1.0777 0
M  V30 42 H -0.1116 5.1417 0.3758 0
M  V30 43 H -0.2956 4.1623 1.8441 0
M  V30 44 H 3.2508 3.1922 -1.6307 0
M  V30 45 H 2.8013 1.5581 -1.146 0
M  V30 46 H 2.9469 2.8374 0.0753 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 6 8
M  V30 23 1 10 14
M  V30 24 1 12 15
M  V30 25 1 5 23
M  V30 26 1 7 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 21 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 22 46
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>
3290

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

>  <DRUGBANK_ID>
DB00392

$$$$
DB00509
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 I 2.3258 -2.2396 1.2916 0
M  V30 2 C 0.9784 -1.0437 0.2176 0
M  V30 3 C 1.1988 0.3239 1.0E-4 0
M  V30 4 C -0.1661 -1.6646 -0.2971 0
M  V30 5 O 2.3331 0.9289 0.4857 0
M  V30 6 C 0.2918 1.0487 -0.7859 0
M  V30 7 C -1.0919 -0.9344 -1.055 0
M  V30 8 C 2.2811 1.5131 1.7373 0
M  V30 9 I 0.5817 3.0721 -1.2551 0
M  V30 10 C -0.8516 0.4249 -1.2994 0
M  V30 11 C -2.325 -1.6068 -1.6173 0
M  V30 12 C 3.477 2.1058 2.1527 0
M  V30 13 C 1.162 1.5474 2.5745 0
M  V30 14 C -2.2765 -1.8247 -3.1397 0 CFG=1
M  V30 15 C 3.5552 2.7303 3.3994 0
M  V30 16 C 1.2429 2.1741 3.8236 0
M  V30 17 N -1.2266 -2.782 -3.5559 0
M  V30 18 C -3.6448 -2.3466 -3.5799 0
M  V30 19 I 5.3721 3.5981 3.9626 0
M  V30 20 C 2.4384 2.7675 4.241 0
M  V30 21 I -0.4745 2.1857 5.0231 0
M  V30 22 O -3.9965 -3.5155 -3.6342 0
M  V30 23 O -4.5137 -1.3573 -3.8728 0
M  V30 24 O 2.4973 3.3757 5.4668 0
M  V30 25 H -0.3395 -2.7241 -0.1151 0
M  V30 26 H -1.5607 0.9942 -1.8987 0
M  V30 27 H -2.4919 -2.5653 -1.1065 0
M  V30 28 H -3.1959 -0.9907 -1.354 0
M  V30 29 H 4.3397 2.0717 1.4912 0
M  V30 30 H 0.224 1.0931 2.2705 0
M  V30 31 H -2.0839 -0.884 -3.6683 0
M  V30 32 H -1.4858 -3.7167 -3.2337 0
M  V30 33 H -0.3456 -2.5465 -3.102 0
M  V30 34 H -5.3243 -1.8329 -4.1535 0
M  V30 35 H 3.397 3.7288 5.5857 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 16 20
M  V30 26 1 4 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 14 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 23 34
M  V30 36 1 24 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8730

>  <SMILES>
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

>  <DRUGBANK_ID>
DB00509

$$$$
DB00451
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 I 2.3258 -2.2396 0.8609 0
M  V30 2 C 0.9282 -0.946 -0.0176 0
M  V30 3 C 1.1277 0.4403 -0.0837 0
M  V30 4 C -0.2297 -1.5181 -0.5579 0
M  V30 5 O 2.2744 1.0008 0.4258 0
M  V30 6 C 0.1845 1.2387 -0.7464 0
M  V30 7 C -1.1909 -0.7179 -1.1914 0
M  V30 8 C 2.2658 1.435 1.738 0
M  V30 9 I 0.4389 3.3063 -0.99 0
M  V30 10 C -0.9725 0.6634 -1.2857 0
M  V30 11 C -2.4375 -1.3404 -1.7802 0
M  V30 12 C 3.4719 1.9904 2.1747 0
M  V30 13 C 1.1795 1.358 2.6145 0
M  V30 14 C -2.182 -2.1558 -3.0598 0 CFG=2
M  V30 15 C 3.5929 2.467 3.4818 0
M  V30 16 C 1.3033 1.8365 3.9243 0
M  V30 17 N -1.726 -1.3243 -4.1967 0
M  V30 18 C -3.4881 -2.8575 -3.4341 0
M  V30 19 I 5.423 3.2863 4.0742 0
M  V30 20 C 2.509 2.3924 4.363 0
M  V30 21 I -0.3667 1.6874 5.1801 0
M  V30 22 O -4.377 -2.4131 -4.1451 0
M  V30 23 O -3.6249 -4.0612 -2.8412 0
M  V30 24 O 2.61 2.8549 5.6483 0
M  V30 25 H -0.3877 -2.5937 -0.4932 0
M  V30 26 H -1.7083 1.2892 -1.7887 0
M  V30 27 H -3.1863 -0.5603 -1.9761 0
M  V30 28 H -2.8912 -1.981 -1.0113 0
M  V30 29 H 4.3089 2.0441 1.4821 0
M  V30 30 H 0.2342 0.9303 2.2948 0
M  V30 31 H -1.4176 -2.9234 -2.8939 0
M  V30 32 H -2.4977 -0.7255 -4.4983 0
M  V30 33 H -0.9745 -0.7072 -3.8932 0
M  V30 34 H -4.4813 -4.395 -3.1836 0
M  V30 35 H 3.5108 3.2026 5.7741 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 16 20
M  V30 26 1 4 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 14 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 23 34
M  V30 36 1 24 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5819

>  <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

>  <DRUGBANK_ID>
DB00451

$$$$
DB00136
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2631 -0.5524 8.6298 0
M  V30 2 C 0.5048 -1.2507 7.6328 0
M  V30 3 C 0.4091 -0.3289 6.3999 0
M  V30 4 C -0.8645 -1.5377 8.2498 0
M  V30 5 C 1.2346 -2.5607 7.3293 0
M  V30 6 C -0.3829 -0.8925 5.2145 0
M  V30 7 C -0.4173 0.1093 4.0512 0
M  V30 8 C -1.0448 -0.4537 2.7461 0 CFG=2
M  V30 9 C -0.8367 0.5517 1.5726 0 CFG=2
M  V30 10 C -2.5233 -0.7857 2.9718 0
M  V30 11 C -1.3858 0.2083 0.1504 0 CFG=2
M  V30 12 C 0.6723 0.8352 1.3133 0
M  V30 13 C -0.5848 1.2339 -0.7038 0 CFG=1
M  V30 14 C -2.8861 0.5126 -0.0647 0
M  V30 15 C -1.0755 -1.2585 -0.2348 0
M  V30 16 C 0.843 1.082 -0.1889 0
M  V30 17 C -0.9097 1.1396 -2.1825 0
M  V30 18 C -3.2784 0.4882 -1.5506 0
M  V30 19 C 0.0197 0.8895 -3.1257 0
M  V30 20 C -2.3891 1.3766 -2.4296 0
M  V30 21 C -0.1897 0.8078 -4.5584 0
M  V30 22 C 0.7279 0.4673 -5.487 0
M  V30 23 C 2.1125 0.0866 -5.2199 0
M  V30 24 C 0.389 0.5285 -6.9651 0
M  V30 25 C 2.4077 -1.0105 -4.5008 0
M  V30 26 C 3.1651 0.942 -5.9052 0 CFG=1
M  V30 27 C 1.5873 0.8868 -7.8654 0 CFG=2
M  V30 28 O 4.2353 0.1035 -6.3483 0
M  V30 29 C 2.6237 1.7183 -7.1112 0
M  V30 30 O 1.1423 1.6382 -8.9965 0
M  V30 31 H 2.1512 -0.3871 8.2698 0
M  V30 32 H -0.0323 0.6289 6.7077 0
M  V30 33 H 1.4256 -0.0773 6.0673 0
M  V30 34 H -0.7567 -2.0668 9.204 0
M  V30 35 H -1.4944 -2.1464 7.5945 0
M  V30 36 H -1.3938 -0.6045 8.474 0
M  V30 37 H 1.4186 -3.1241 8.2514 0
M  V30 38 H 2.2176 -2.3656 6.886 0
M  V30 39 H 0.667 -3.2005 6.647 0
M  V30 40 H -1.402 -1.1186 5.5391 0
M  V30 41 H 0.0729 -1.8263 4.8693 0
M  V30 42 H -0.9635 1.0092 4.362 0
M  V30 43 H 0.6143 0.4227 3.8579 0
M  V30 44 H -0.5234 -1.3884 2.5041 0
M  V30 45 H -1.2916 1.5055 1.8813 0
M  V30 46 H -2.9372 -1.3484 2.1335 0
M  V30 47 H -2.6718 -1.4227 3.8475 0
M  V30 48 H -3.1173 0.1233 3.1113 0
M  V30 49 H 0.993 1.715 1.883 0
M  V30 50 H 1.3077 -0.0043 1.6175 0
M  V30 51 H -0.8959 2.2501 -0.4066 0
M  V30 52 H -3.522 -0.2013 0.4642 0
M  V30 53 H -3.1263 1.5029 0.3437 0
M  V30 54 H -1.2227 -1.4488 -1.3021 0
M  V30 55 H -0.0434 -1.5394 -0.0022 0
M  V30 56 H -1.7258 -1.9544 0.3042 0
M  V30 57 H 1.4471 1.9744 -0.3838 0
M  V30 58 H 1.3603 0.2292 -0.6423 0
M  V30 59 H -3.2445 -0.5424 -1.9236 0
M  V30 60 H -4.3208 0.8141 -1.6503 0
M  V30 61 H 1.0496 0.7474 -2.8081 0
M  V30 62 H -2.6774 1.2163 -3.4714 0
M  V30 63 H -2.6084 2.4294 -2.209 0
M  V30 64 H -1.1795 1.0784 -4.9162 0
M  V30 65 H -0.0074 -0.4441 -7.2844 0
M  V30 66 H -0.4202 1.2511 -7.136 0
M  V30 67 H 1.6354 -1.6353 -4.0635 0
M  V30 68 H 3.4382 -1.3156 -4.3468 0
M  V30 69 H 3.5821 1.6489 -5.1778 0
M  V30 70 H 2.058 -0.0284 -8.2451 0
M  V30 71 H 4.9405 0.6904 -6.6687 0
M  V30 72 H 2.1588 2.6564 -6.7788 0
M  V30 73 H 3.4331 2.0062 -7.7933 0
M  V30 74 H 0.5425 1.0654 -9.5052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 13 16
M  V30 31 1 18 20
M  V30 32 1 27 29
M  V30 33 1 1 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 4 35
M  V30 38 1 4 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 5 39
M  V30 42 1 6 40
M  V30 43 1 6 41
M  V30 44 1 7 42
M  V30 45 1 7 43
M  V30 46 1 8 44
M  V30 47 1 9 45
M  V30 48 1 10 46
M  V30 49 1 10 47
M  V30 50 1 10 48
M  V30 51 1 12 49
M  V30 52 1 12 50
M  V30 53 1 13 51
M  V30 54 1 14 52
M  V30 55 1 14 53
M  V30 56 1 15 54
M  V30 57 1 15 55
M  V30 58 1 15 56
M  V30 59 1 16 57
M  V30 60 1 16 58
M  V30 61 1 18 59
M  V30 62 1 18 60
M  V30 63 1 19 61
M  V30 64 1 20 62
M  V30 65 1 20 63
M  V30 66 1 21 64
M  V30 67 1 24 65
M  V30 68 1 24 66
M  V30 69 1 25 67
M  V30 70 1 25 68
M  V30 71 1 26 69
M  V30 72 1 27 70
M  V30 73 1 28 71
M  V30 74 1 29 72
M  V30 75 1 29 73
M  V30 76 1 30 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 9 11 13 26 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5280453

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

>  <DRUGBANK_ID>
DB00136

$$$$
DB00269
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 -0.3199 -2.9628 -1.6808 0
M  V30 2 C -0.2476 -1.3064 -1.1258 0
M  V30 3 C 0.103 -0.3586 -2.2041 0
M  V30 4 C -0.4853 -0.957 0.1652 0
M  V30 5 C -0.8371 0.5608 -2.6832 0
M  V30 6 C 1.3859 -0.3696 -2.7689 0
M  V30 7 C -0.8748 -1.9925 1.1585 0
M  V30 8 C -0.3533 0.4619 0.5964 0
M  V30 9 C -0.4925 1.4571 -3.6986 0
M  V30 10 C 1.727 0.5276 -3.7881 0
M  V30 11 C -2.1552 -2.5575 1.1457 0
M  V30 12 C 0.0338 -2.3897 2.1466 0
M  V30 13 C -1.4843 1.1707 1.0162 0
M  V30 14 C 0.8936 1.1004 0.622 0
M  V30 15 C 0.7878 1.4463 -4.2563 0
M  V30 16 C -2.5103 -3.5141 2.0999 0
M  V30 17 C -0.326 -3.3482 3.1017 0
M  V30 18 C -1.3688 2.5003 1.4301 0
M  V30 19 C 1.0053 2.4337 1.0346 0
M  V30 20 O 0.9901 2.3739 -5.2405 0
M  V30 21 C -1.6004 -3.9154 3.0808 0
M  V30 22 C -0.1275 3.1403 1.4375 0
M  V30 23 C 2.2703 2.387 -5.8585 0
M  V30 24 O -2.0773 -4.8563 3.9513 0
M  V30 25 O -0.1576 4.4403 1.861 0
M  V30 26 C -1.1854 -5.306 4.9632 0
M  V30 27 C 1.0738 5.1506 1.8414 0
M  V30 28 H -1.8423 0.5906 -2.2695 0
M  V30 29 H 2.1318 -1.0797 -2.4176 0
M  V30 30 H -1.2304 2.1703 -4.0582 0
M  V30 31 H 2.7322 0.48 -4.1928 0
M  V30 32 H -2.8827 -2.2614 0.394 0
M  V30 33 H 1.0302 -1.9554 2.1811 0
M  V30 34 H -2.4634 0.6979 1.0228 0
M  V30 35 H 1.7903 0.5662 0.3175 0
M  V30 36 H -3.5057 -3.9511 2.0783 0
M  V30 37 H 0.4119 -3.6256 3.8465 0
M  V30 38 H -2.2554 3.0426 1.7499 0
M  V30 39 H 1.9907 2.8868 1.0294 0
M  V30 40 H 3.055 2.6325 -5.1352 0
M  V30 41 H 2.2649 3.1708 -6.6221 0
M  V30 42 H 2.477 1.4356 -6.3595 0
M  V30 43 H -0.3051 -5.79 4.5274 0
M  V30 44 H -1.712 -6.053 5.565 0
M  V30 45 H -0.8976 -4.4854 5.6288 0
M  V30 46 H 1.7976 4.7035 2.5307 0
M  V30 47 H 0.8764 6.1714 2.1829 0
M  V30 48 H 1.4792 5.2119 0.8261 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 10 15
M  V30 28 1 17 21
M  V30 29 1 19 22
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 23 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 26 43
M  V30 46 1 26 44
M  V30 47 1 26 45
M  V30 48 1 27 46
M  V30 49 1 27 47
M  V30 50 1 27 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11289

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

>  <DRUGBANK_ID>
DB00269

$$$$
DB00742
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4644 0.1548 2.4015 0
M  V30 2 C 0.2428 0.4146 1.163 0 CFG=1
M  V30 3 C 0.2132 -0.9143 0.3758 0 CFG=2
M  V30 4 C -0.3121 1.6601 0.43 0 CFG=2
M  V30 5 O 0.7441 -1.9369 1.2398 0
M  V30 6 C 1.0101 -0.8936 -0.9336 0 CFG=2
M  V30 7 O -0.2025 2.798 1.3121 0
M  V30 8 C -1.7881 1.5417 0.038 0
M  V30 9 O 0.4034 -0.0067 -1.8848 0
M  V30 10 C 1.0982 -2.2845 -1.5755 0
M  V30 11 O -2.5829 1.4107 1.2215 0
M  V30 12 O 1.7898 -2.1571 -2.8252 0
M  V30 13 H -1.406 0.373 2.2367 0
M  V30 14 H 1.2725 0.6237 1.4779 0
M  V30 15 H -0.8283 -1.1933 0.1776 0
M  V30 16 H 0.3012 1.8865 -0.4457 0
M  V30 17 H 0.3946 -1.7144 2.1303 0
M  V30 18 H 2.0278 -0.5261 -0.756 0
M  V30 19 H -0.2259 3.5966 0.7557 0
M  V30 20 H -2.1233 2.4484 -0.4763 0
M  V30 21 H -1.982 0.6844 -0.6105 0
M  V30 22 H 0.727 -0.3163 -2.7584 0
M  V30 23 H 1.6251 -3.0102 -0.9489 0
M  V30 24 H 0.099 -2.6683 -1.8047 0
M  V30 25 H -2.3494 2.1878 1.7721 0
M  V30 26 H 2.7417 -2.2177 -2.6256 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 1 13
M  V30 13 1 2 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 12 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6251

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

>  <DRUGBANK_ID>
DB00742

$$$$
DB00830
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 -1.5822 0.1581 0.87 0
M  V30 2 C -0.2798 -0.3381 0.4981 0 CFG=2
M  V30 3 C -2.5167 -0.9116 1.0344 0
M  V30 4 C 0.6342 0.8634 0.3515 0
M  V30 5 C -0.3672 -1.2015 -0.804 0 CFG=2
M  V30 6 C -2.6491 -1.7331 -0.2531 0
M  V30 7 C 0.2704 1.956 -0.4514 0
M  V30 8 C 1.8747 0.895 1.0075 0
M  V30 9 N -1.3603 -2.3026 -0.6808 0
M  V30 10 C 0.9793 -1.829 -1.1709 0
M  V30 11 C 1.1261 3.0487 -0.5985 0
M  V30 12 C 2.7299 1.9888 0.8588 0
M  V30 13 C 2.3561 3.064 0.0552 0
M  V30 14 H 0.0782 -0.961 1.3296 0
M  V30 15 H -2.2039 -1.5394 1.8772 0
M  V30 16 H -3.4842 -0.469 1.2919 0
M  V30 17 H -0.6887 -0.5695 -1.6424 0
M  V30 18 H -3.0385 -1.1 -1.0594 0
M  V30 19 H -3.3665 -2.5463 -0.1022 0
M  V30 20 H -0.6927 1.9615 -0.9582 0
M  V30 21 H 2.1852 0.0667 1.6401 0
M  V30 22 H -1.0374 -2.9554 0.0336 0
M  V30 23 H 1.3694 -2.4469 -0.3544 0
M  V30 24 H 0.8859 -2.4637 -2.0596 0
M  V30 25 H 1.7248 -1.0618 -1.4027 0
M  V30 26 H 0.8291 3.8895 -1.2197 0
M  V30 27 H 3.6877 2.003 1.3722 0
M  V30 28 H 3.0209 3.9161 -0.0577 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 6 9
M  V30 14 1 12 13
M  V30 15 1 2 14
M  V30 16 1 3 15
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 6 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 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 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>
4762

>  <SMILES>
CC1NCCOC1C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00830

$$$$
DB00328
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.2908 -4.6044 -5.09 0
M  V30 2 C 1.1918 -3.1128 -4.239 0
M  V30 3 C 0.0059 -2.7631 -3.5918 0
M  V30 4 C 2.2947 -2.2593 -4.2078 0
M  V30 5 C -0.0784 -1.5522 -2.8995 0
M  V30 6 C 2.2154 -1.0482 -3.5163 0
M  V30 7 C 1.0358 -0.7048 -2.844 0
M  V30 8 C 0.9603 0.5981 -2.1449 0
M  V30 9 O 1.3928 1.5735 -2.7584 0
M  V30 10 N 0.3957 0.8066 -0.8564 0
M  V30 11 C 0.2551 -0.1524 0.1556 0
M  V30 12 C -0.1198 2.0155 -0.3754 0
M  V30 13 C -0.4793 0.4243 1.1951 0
M  V30 14 C 0.7379 -1.4711 0.2702 0
M  V30 15 C -0.7199 1.7879 0.8551 0
M  V30 16 C -0.0364 3.2918 -1.1502 0
M  V30 17 C -0.8045 -0.3561 2.3323 0
M  V30 18 C 0.4044 -2.2174 1.4052 0
M  V30 19 C -1.4623 2.7828 1.7003 0
M  V30 20 C -0.3669 -1.6785 2.4278 0
M  V30 21 C -0.5732 3.5089 2.6825 0
M  V30 22 O -0.6114 -2.5325 3.4687 0
M  V30 23 O 0.6219 3.3717 2.8783 0
M  V30 24 O -1.2694 4.4109 3.4116 0
M  V30 25 C -1.3559 -2.016 4.5646 0
M  V30 26 H -0.8559 -3.4252 -3.6282 0
M  V30 27 H 3.2133 -2.5263 -4.7242 0
M  V30 28 H -1.0134 -1.2812 -2.4137 0
M  V30 29 H 3.0697 -0.3738 -3.5054 0
M  V30 30 H 1.3742 -1.9251 -0.4818 0
M  V30 31 H 1.0069 3.588 -1.2973 0
M  V30 32 H -0.5276 4.1148 -0.6225 0
M  V30 33 H -0.5289 3.1913 -2.1225 0
M  V30 34 H -1.378 0.1063 3.1266 0
M  V30 35 H 0.7673 -3.2397 1.4933 0
M  V30 36 H -1.9516 3.526 1.0616 0
M  V30 37 H -2.2464 2.269 2.2685 0
M  V30 38 H -0.5869 4.8097 3.9928 0
M  V30 39 H -0.8312 -1.1808 5.0403 0
M  V30 40 H -1.4541 -2.8134 5.3075 0
M  V30 41 H -2.3648 -1.7247 4.2539 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 6 7
M  V30 26 1 13 15
M  V30 27 1 18 20
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 14 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 24 38
M  V30 41 1 25 39
M  V30 42 1 25 40
M  V30 43 1 25 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3715

>  <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O

>  <DRUGBANK_ID>
DB00328

$$$$
DB00247
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9111 2.7879 1.2737 0
M  V30 2 C -0.8296 2.2518 1.4996 0
M  V30 3 N 0.3195 2.9753 1.7479 0
M  V30 4 C -0.6165 0.7342 1.5258 0 CFG=2
M  V30 5 C 0.3313 4.4349 1.8024 0 CFG=1
M  V30 6 C 0.0619 0.2947 0.2528 0
M  V30 7 C -1.9631 0.0165 1.7133 0
M  V30 8 C 0.0411 4.9039 3.2403 0
M  V30 9 C 1.6757 4.9789 1.2933 0
M  V30 10 C -0.2953 -0.8417 -0.3746 0
M  V30 11 N -1.8066 -1.4481 1.5917 0
M  V30 12 O 1.0732 4.471 4.1285 0
M  V30 13 C 1.8966 4.6907 -0.1865 0
M  V30 14 C 0.3447 -1.2414 -1.65 0
M  V30 15 C -1.3731 -1.8129 0.206 0 CFG=2
M  V30 16 C -3.0692 -2.1002 1.9513 0
M  V30 17 C 0.2899 -2.6175 -1.9127 0
M  V30 18 C 0.9664 -0.4277 -2.6037 0
M  V30 19 C -0.9163 -3.3216 0.1681 0
M  V30 20 C 0.8308 -3.1687 -3.0647 0
M  V30 21 C -0.2748 -3.6516 -1.1358 0
M  V30 22 C 1.5142 -0.9845 -3.7671 0
M  V30 23 N 0.5942 -4.5268 -2.9826 0
M  V30 24 C 1.4603 -2.3641 -4.0224 0
M  V30 25 C -0.0757 -4.8302 -1.8169 0
M  V30 26 C 0.995 -5.4955 -3.9774 0
M  V30 27 H 1.1496 2.492 2.0702 0
M  V30 28 H 0.044 0.4982 2.3708 0
M  V30 29 H -0.4734 4.8117 1.1591 0
M  V30 30 H 0.8513 0.9296 -0.1373 0
M  V30 31 H -2.3404 0.2681 2.7137 0
M  V30 32 H -2.7131 0.3789 0.9956 0
M  V30 33 H -0.0116 5.9968 3.284 0
M  V30 34 H -0.9093 4.4928 3.5971 0
M  V30 35 H 1.7099 6.0649 1.4432 0
M  V30 36 H 2.5076 4.5478 1.8635 0
M  V30 37 H 0.802 4.7422 5.0229 0
M  V30 38 H 1.091 5.1167 -0.7932 0
M  V30 39 H 2.8411 5.1332 -0.5188 0
M  V30 40 H 1.9435 3.6149 -0.382 0
M  V30 41 H -2.2393 -1.7103 -0.4675 0
M  V30 42 H -3.8785 -1.849 1.2563 0
M  V30 43 H -2.9625 -3.1884 1.9843 0
M  V30 44 H -3.3811 -1.802 2.9591 0
M  V30 45 H 1.0189 0.6476 -2.4605 0
M  V30 46 H -0.1955 -3.513 0.9735 0
M  V30 47 H -1.7742 -3.9856 0.3209 0
M  V30 48 H 1.9905 -0.33 -4.4944 0
M  V30 49 H 1.8879 -2.7799 -4.928 0
M  V30 50 H -0.3468 -5.849 -1.5725 0
M  V30 51 H 2.083 -5.4604 -4.075 0
M  V30 52 H 0.5127 -5.2384 -4.924 0
M  V30 53 H 0.6835 -6.4948 -3.6627 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 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 11 15
M  V30 27 1 19 21
M  V30 28 1 22 24
M  V30 29 1 23 25
M  V30 30 1 3 27
M  V30 31 1 4 28
M  V30 32 1 5 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 13 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 22 48
M  V30 52 1 24 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 26 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6540428

>  <SMILES>
[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO

>  <DRUGBANK_ID>
DB00247

$$$$
DB00508
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 -2.0349 1.7091 -3.1758 0
M  V30 2 C -1.2095 0.1431 -3.041 0
M  V30 3 C -1.7089 2.4517 -1.5956 0
M  V30 4 C -0.6241 -0.335 -1.8521 0
M  V30 5 C -1.1842 -0.6226 -4.2236 0
M  V30 6 C -1.0835 1.7774 -0.5271 0
M  V30 7 C -2.1367 3.7891 -1.463 0
M  V30 8 N -0.653 0.4221 -0.6441 0
M  V30 9 C 0.0034 -1.601 -1.9354 0
M  V30 10 C -0.567 -1.8681 -4.2637 0
M  V30 11 C -0.9006 2.5303 0.6561 0
M  V30 12 C -1.946 4.4912 -0.2792 0
M  V30 13 C -0.265 -0.2745 0.6092 0
M  V30 14 C 0.0465 -2.3669 -3.1183 0
M  V30 15 C -1.3232 3.8599 0.7825 0
M  V30 16 C 1.2403 -0.136 0.8838 0
M  V30 17 C 0.7165 -3.7184 -3.1252 0
M  V30 18 C 1.7006 -1.0204 2.0489 0
M  V30 19 F 1.8048 -3.7751 -2.3064 0
M  V30 20 F -0.116 -4.7107 -2.7069 0
M  V30 21 F 1.1597 -4.0942 -4.357 0
M  V30 22 N 1.0191 -0.7295 3.3206 0
M  V30 23 C 1.4737 0.537 3.9029 0
M  V30 24 C 1.2565 -1.8157 4.2777 0
M  V30 25 H -1.6516 -0.2427 -5.131 0
M  V30 26 H -2.6249 4.2932 -2.295 0
M  V30 27 H 0.5023 -2.033 -1.0718 0
M  V30 28 H -0.5638 -2.4373 -5.1915 0
M  V30 29 H -0.4097 2.1105 1.5275 0
M  V30 30 H -2.2793 5.5213 -0.1919 0
M  V30 31 H -0.5538 -1.3326 0.5707 0
M  V30 32 H -0.8542 0.0866 1.461 0
M  V30 33 H -1.1596 4.3936 1.7153 0
M  V30 34 H 1.5074 0.9101 1.0661 0
M  V30 35 H 1.8136 -0.4254 -0.0049 0
M  V30 36 H 1.5007 -2.0608 1.759 0
M  V30 37 H 2.7893 -0.9362 2.1631 0
M  V30 38 H 1.2377 1.3827 3.2503 0
M  V30 39 H 2.5525 0.5398 4.0964 0
M  V30 40 H 0.9554 0.7307 4.8492 0
M  V30 41 H 2.3218 -1.9444 4.5012 0
M  V30 42 H 0.8671 -2.7632 3.8887 0
M  V30 43 H 0.7258 -1.6247 5.2173 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 6 8
M  V30 25 1 10 14
M  V30 26 1 12 15
M  V30 27 1 5 25
M  V30 28 1 7 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 13 31
M  V30 34 1 13 32
M  V30 35 1 15 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 18 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 END CTAB
M  END
>  <Molecule Name>
5568

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

>  <DRUGBANK_ID>
DB00508

$$$$
DB00820
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.6561 1.0551 -1.6237 0
M  V30 2 C -3.0634 1.1776 -0.5537 0
M  V30 3 N -3.1969 2.3022 0.2535 0
M  V30 4 C -2.2366 0.0381 0.08 0 CFG=2
M  V30 5 C -2.8186 2.2239 1.6593 0
M  V30 6 C -3.9947 3.4311 -0.1811 0
M  V30 7 N -1.1269 0.599 0.9095 0
M  V30 8 C -1.8267 -0.9454 -1.0377 0
M  V30 9 C -1.443 1.5842 1.8469 0
M  V30 10 C 0.1635 -0.0938 1.0735 0 CFG=2
M  V30 11 C -0.7704 -1.8573 -0.5468 0
M  V30 12 O -0.7461 1.8416 2.8268 0
M  V30 13 C 1.3158 0.767 0.5636 0
M  V30 14 C 0.1212 -1.4318 0.4104 0
M  V30 15 C -0.4406 -3.1922 -0.894 0
M  V30 16 C 2.2404 1.3027 1.4801 0
M  V30 17 C 1.4702 1.0579 -0.8153 0
M  V30 18 N 0.9943 -2.4567 0.6586 0
M  V30 19 C 0.669 -3.5463 -0.1214 0
M  V30 20 C -0.97 -4.1382 -1.7924 0
M  V30 21 C 3.2709 2.0804 0.9948 0
M  V30 22 C 2.5262 1.8508 -1.2773 0
M  V30 23 C 1.2737 -4.806 -0.2046 0
M  V30 24 C -0.3768 -5.4025 -1.8855 0
M  V30 25 O 4.2444 2.6646 1.7436 0
M  V30 26 C 3.4102 2.3462 -0.3458 0
M  V30 27 C 0.7279 -5.7288 -1.1019 0
M  V30 28 C 5.0045 3.3393 0.72 0
M  V30 29 O 4.4882 3.1314 -0.6107 0
M  V30 30 H -2.899 -0.4837 0.7854 0
M  V30 31 H -2.7823 3.2355 2.0764 0
M  V30 32 H -3.567 1.6284 2.1921 0
M  V30 33 H -4.9641 3.3899 0.3239 0
M  V30 34 H -3.4784 4.3575 0.0857 0
M  V30 35 H -4.1553 3.4128 -1.2623 0
M  V30 36 H -1.4393 -0.3999 -1.9076 0
M  V30 37 H -2.7035 -1.5085 -1.3786 0
M  V30 38 H 0.3024 -0.2726 2.1489 0
M  V30 39 H 2.1457 1.131 2.5479 0
M  V30 40 H 0.7632 0.6595 -1.5396 0
M  V30 41 H 1.7732 -2.4251 1.3027 0
M  V30 42 H -1.8288 -3.8928 -2.41 0
M  V30 43 H 2.6445 2.069 -2.3325 0
M  V30 44 H 2.1366 -5.0634 0.4007 0
M  V30 45 H -0.7829 -6.1351 -2.5785 0
M  V30 46 H 1.1753 -6.7162 -1.1907 0
M  V30 47 H 5.0026 4.4146 0.933 0
M  V30 48 H 6.0381 2.9763 0.7551 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 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 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 2 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 7 9
M  V30 30 2 11 14
M  V30 31 1 18 19
M  V30 32 1 22 26
M  V30 33 1 24 27
M  V30 34 1 28 29
M  V30 35 1 4 30
M  V30 36 1 5 31
M  V30 37 1 5 32
M  V30 38 1 6 33
M  V30 39 1 6 34
M  V30 40 1 6 35
M  V30 41 1 8 36
M  V30 42 1 8 37
M  V30 43 1 10 38
M  V30 44 1 16 39
M  V30 45 1 17 40
M  V30 46 1 18 41
M  V30 47 1 20 42
M  V30 48 1 22 43
M  V30 49 1 23 44
M  V30 50 1 24 45
M  V30 51 1 27 46
M  V30 52 1 28 47
M  V30 53 1 28 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
110635

>  <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1

>  <DRUGBANK_ID>
DB00820

$$$$
DB00320
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.9053 -2.9898 -1.9385 0
M  V30 2 C -4.8774 -2.358 -2.1804 0
M  V30 3 N -4.9263 -1.0551 -2.6377 0
M  V30 4 C -3.4604 -3.0083 -2.1188 0 CFG=1
M  V30 5 C -3.7337 -0.2612 -2.9339 0 CFG=2
M  V30 6 C -6.1413 -0.2726 -2.7291 0
M  V30 7 N -2.3439 -2.0577 -2.1127 0
M  V30 8 C -3.3701 -4.0752 -1.004 0
M  V30 9 C -2.5535 -0.6537 -2.0234 0 CFG=1
M  V30 10 C -4.2386 1.1784 -2.8302 0
M  V30 11 C -5.6824 1.0547 -3.3225 0
M  V30 12 C -1.0104 -2.3412 -2.2417 0
M  V30 13 C -3.054 -3.546 0.3786 0
M  V30 14 O -1.3337 -0.0559 -2.4245 0
M  V30 15 O -2.7854 -0.3461 -0.6689 0
M  V30 16 O -0.5081 -3.4509 -2.3191 0
M  V30 17 C -0.2844 -0.9931 -2.1257 0 CFG=1
M  V30 18 C -1.7757 -3.7304 0.9294 0
M  V30 19 C -4.023 -2.8693 1.1296 0
M  V30 20 N 0.1358 -0.8163 -0.7487 0
M  V30 21 C 0.8328 -0.8967 -3.1518 0
M  V30 22 C -1.4683 -3.2333 2.1966 0
M  V30 23 C -3.7128 -2.3702 2.3963 0
M  V30 24 C 0.8085 0.2825 -0.276 0
M  V30 25 C -2.4365 -2.5493 2.9282 0
M  V30 26 O 1.1585 1.2132 -0.9924 0
M  V30 27 C 1.0603 0.2378 1.2321 0 CFG=1
M  V30 28 C 2.0661 -0.8619 1.5933 0
M  V30 29 C 1.4632 1.6 1.8192 0
M  V30 30 N 3.4693 -0.6014 1.246 0
M  V30 31 C 2.9277 1.6562 2.2934 0 CFG=1
M  V30 32 C 3.8479 0.8375 1.2956 0 CFG=1
M  V30 33 C 3.84 -1.2109 -0.0329 0
M  V30 34 C 3.4246 3.078 2.4936 0
M  V30 35 C 5.3825 0.9648 1.6262 0
M  V30 36 C 4.7858 3.3124 2.2684 0
M  V30 37 C 2.6736 4.1716 2.9466 0
M  V30 38 C 5.7651 2.3883 1.8547 0
M  V30 39 C 5.371 4.552 2.4375 0
M  V30 40 C 3.2662 5.4327 3.1179 0
M  V30 41 C 6.9523 3.0774 1.7636 0
M  V30 42 N 6.7007 4.3888 2.1137 0
M  V30 43 C 4.6292 5.6546 2.8618 0
M  V30 44 H -3.371 -3.5465 -3.0734 0
M  V30 45 H -3.4738 -0.4713 -3.981 0
M  V30 46 H -6.8857 -0.7863 -3.3442 0
M  V30 47 H -6.5415 -0.147 -1.717 0
M  V30 48 H -2.5938 -4.8009 -1.2811 0
M  V30 49 H -4.2947 -4.6637 -0.9477 0
M  V30 50 H -3.6465 1.8741 -3.4316 0
M  V30 51 H -4.2442 1.5365 -1.7948 0
M  V30 52 H -6.3122 1.8935 -3.0138 0
M  V30 53 H -5.6953 1.0005 -4.4179 0
M  V30 54 H -2.6992 0.6189 -0.6129 0
M  V30 55 H -1.0126 -4.2713 0.3717 0
M  V30 56 H -5.0277 -2.7271 0.7366 0
M  V30 57 H -0.2332 -1.4842 -0.0812 0
M  V30 58 H 0.4668 -1.1676 -4.1491 0
M  V30 59 H 1.6636 -1.5657 -2.9037 0
M  V30 60 H 1.2212 0.1227 -3.2371 0
M  V30 61 H -0.4793 -3.3927 2.6182 0
M  V30 62 H -4.4725 -1.846 2.9705 0
M  V30 63 H -2.2034 -2.1675 3.9187 0
M  V30 64 H 0.0925 -0.0293 1.6816 0
M  V30 65 H 1.7427 -1.8328 1.1963 0
M  V30 66 H 2.0317 -0.9947 2.6836 0
M  V30 67 H 1.2566 2.4083 1.1072 0
M  V30 68 H 0.8182 1.8069 2.6846 0
M  V30 69 H 2.9908 1.1752 3.2809 0
M  V30 70 H 3.6938 1.2882 0.3023 0
M  V30 71 H 4.9174 -1.1359 -0.2098 0
M  V30 72 H 3.324 -0.7514 -0.8816 0
M  V30 73 H 3.6099 -2.2824 -0.0309 0
M  V30 74 H 5.9851 0.5546 0.8085 0
M  V30 75 H 5.614 0.3892 2.5316 0
M  V30 76 H 1.6164 4.0574 3.1714 0
M  V30 77 H 2.6524 6.2631 3.462 0
M  V30 78 H 7.9494 2.7627 1.4874 0
M  V30 79 H 7.3917 5.1252 2.1396 0
M  V30 80 H 5.0767 6.6324 2.9984 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 24 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 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 1 35 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 2 38 41
M  V30 41 1 39 42
M  V30 42 2 39 43
M  V30 43 1 7 9
M  V30 44 1 10 11
M  V30 45 1 14 17
M  V30 46 1 23 25
M  V30 47 1 31 32
M  V30 48 1 36 38
M  V30 49 1 40 43
M  V30 50 1 41 42
M  V30 51 1 4 44
M  V30 52 1 5 45
M  V30 53 1 6 46
M  V30 54 1 6 47
M  V30 55 1 8 48
M  V30 56 1 8 49
M  V30 57 1 10 50
M  V30 58 1 10 51
M  V30 59 1 11 52
M  V30 60 1 11 53
M  V30 61 1 15 54
M  V30 62 1 18 55
M  V30 63 1 19 56
M  V30 64 1 20 57
M  V30 65 1 21 58
M  V30 66 1 21 59
M  V30 67 1 21 60
M  V30 68 1 22 61
M  V30 69 1 23 62
M  V30 70 1 25 63
M  V30 71 1 27 64
M  V30 72 1 28 65
M  V30 73 1 28 66
M  V30 74 1 29 67
M  V30 75 1 29 68
M  V30 76 1 31 69
M  V30 77 1 32 70
M  V30 78 1 33 71
M  V30 79 1 33 72
M  V30 80 1 33 73
M  V30 81 1 35 74
M  V30 82 1 35 75
M  V30 83 1 37 76
M  V30 84 1 40 77
M  V30 85 1 41 78
M  V30 86 1 42 79
M  V30 87 1 43 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 5 9 17 27 31 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10531

>  <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O

>  <DRUGBANK_ID>
DB00320

$$$$
DB00758
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.4812 0.329 3.3762 0
M  V30 2 C -0.9232 1.539 2.2768 0
M  V30 3 C -0.696 1.2726 0.9168 0
M  V30 4 C -0.6978 2.8181 2.799 0
M  V30 5 C -0.2529 2.3334 0.0982 0
M  V30 6 C -0.9494 -0.0977 0.2874 0 CFG=2
M  V30 7 C -0.2507 3.8494 1.9741 0
M  V30 8 C -0.0295 3.6069 0.6228 0
M  V30 9 N 0.2193 -0.5928 -0.5206 0
M  V30 10 C -2.2397 0.0165 -0.5686 0
M  V30 11 C 1.4208 -0.7162 0.3498 0
M  V30 12 C -0.0784 -1.9047 -1.1569 0
M  V30 13 O -2.3 0.3471 -1.7475 0
M  V30 14 O -3.3308 -0.2865 0.2014 0
M  V30 15 C 2.5574 -1.355 -0.3996 0
M  V30 16 C 1.023 -2.3306 -2.1536 0
M  V30 17 C -4.5765 -0.1713 -0.4861 0
M  V30 18 C 2.3613 -2.1159 -1.5331 0
M  V30 19 C 3.9438 -1.303 -0.0555 0
M  V30 20 S 3.797 -2.7503 -2.1759 0
M  V30 21 C 4.7266 -2.017 -0.9385 0
M  V30 22 H -0.8721 3.0195 3.8534 0
M  V30 23 H -0.0768 2.1623 -0.9646 0
M  V30 24 H -1.1427 -0.8613 1.0494 0
M  V30 25 H -0.0786 4.8409 2.3852 0
M  V30 26 H 0.3153 4.4074 -0.0274 0
M  V30 27 H 1.7541 0.2714 0.6867 0
M  V30 28 H 1.202 -1.3252 1.2366 0
M  V30 29 H -1.0158 -1.8767 -1.7215 0
M  V30 30 H -0.199 -2.6762 -0.3836 0
M  V30 31 H 0.9466 -1.7246 -3.0648 0
M  V30 32 H 0.8785 -3.3806 -2.431 0
M  V30 33 H -5.3754 -0.4268 0.2154 0
M  V30 34 H -4.7324 0.8566 -0.8281 0
M  V30 35 H -4.6166 -0.8713 -1.3263 0
M  V30 36 H 4.3483 -0.7692 0.7957 0
M  V30 37 H 5.7999 -2.1446 -0.9194 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 7 8
M  V30 22 1 16 18
M  V30 23 1 20 21
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 11 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60606

>  <SMILES>
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl

>  <DRUGBANK_ID>
DB00758

$$$$
DB00800
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.635 -3.3115 0.4034 0
M  V30 2 C -2.1219 -2.5838 -0.0516 0
M  V30 3 C -1.0556 -3.4345 -0.3497 0
M  V30 4 C -1.9623 -1.1692 -0.1105 0
M  V30 5 O -1.1902 -4.7986 -0.3166 0
M  V30 6 C 0.1765 -2.9081 -0.6992 0
M  V30 7 C -0.6668 -0.6348 -0.372 0
M  V30 8 C -3.1856 -0.2906 0.1125 0
M  V30 9 O 1.184 -3.7842 -0.999 0
M  V30 10 C 0.3725 -1.5351 -0.7207 0
M  V30 11 C -0.318 0.8706 -0.3484 0 CFG=2
M  V30 12 C -3.2298 0.9918 -0.7237 0
M  V30 13 C 1.1144 1.1553 0.1347 0
M  V30 14 C -1.2559 1.7783 0.4925 0
M  V30 15 N -2.5369 2.1264 -0.1245 0
M  V30 16 C 2.0223 1.8186 -0.7087 0
M  V30 17 C 1.5385 0.7733 1.42 0
M  V30 18 C 3.325 2.0865 -0.2811 0
M  V30 19 C 2.8409 1.0396 1.8435 0
M  V30 20 C 3.7225 1.693 0.992 0
M  V30 21 O 4.9844 1.9331 1.4483 0
M  V30 22 H -0.3113 -5.1458 -0.5671 0
M  V30 23 H -4.086 -0.8372 -0.1886 0
M  V30 24 H -3.2967 -0.0819 1.1836 0
M  V30 25 H 1.9972 -3.2732 -1.1575 0
M  V30 26 H 1.3537 -1.1526 -0.9926 0
M  V30 27 H -0.3805 1.1999 -1.396 0
M  V30 28 H -4.2776 1.2944 -0.8387 0
M  V30 29 H -2.8532 0.8064 -1.7374 0
M  V30 30 H -1.4348 1.3355 1.4811 0
M  V30 31 H -0.7604 2.7369 0.6978 0
M  V30 32 H -2.4003 2.8467 -0.8334 0
M  V30 33 H 1.7203 2.1332 -1.7056 0
M  V30 34 H 0.8589 0.2595 2.0975 0
M  V30 35 H 4.0086 2.6002 -0.9497 0
M  V30 36 H 3.1652 0.74 2.8363 0
M  V30 37 H 5.4724 2.4285 0.7705 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 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 7 10
M  V30 22 1 14 15
M  V30 23 1 19 20
M  V30 24 1 5 22
M  V30 25 1 8 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3341

>  <SMILES>
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

>  <DRUGBANK_ID>
DB00800

$$$$
DB00449
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 -1.1757 -1.0188 1.8816 0
M  V30 2 C -0.6828 0.0992 1.9766 0
M  V30 3 O -0.1566 0.8483 0.927 0
M  V30 4 C -0.5897 0.8976 3.2824 0
M  V30 5 C -0.2655 0.2322 -0.3216 0
M  V30 6 C -1.0334 0.0093 4.4559 0
M  V30 7 C 0.8556 1.3495 3.5244 0
M  V30 8 C -1.5217 2.1126 3.1908 0
M  V30 9 C 0.8808 -0.2235 -0.967 0
M  V30 10 C -1.5116 0.1342 -0.9442 0
M  V30 11 O 2.1319 -0.1448 -0.3563 0
M  V30 12 C 0.7897 -0.8399 -2.2122 0
M  V30 13 C -1.622 -0.4736 -2.2061 0
M  V30 14 C 2.7701 1.0744 -0.5715 0
M  V30 15 C -0.4589 -0.963 -2.8269 0
M  V30 16 C -2.9855 -0.6335 -2.8422 0 CFG=1
M  V30 17 O 2.2904 2.0449 -1.1448 0
M  V30 18 C 4.1866 1.0262 0.016 0
M  V30 19 O -2.8796 -0.6653 -4.2701 0
M  V30 20 C -3.6903 -1.9267 -2.3659 0
M  V30 21 C 4.9081 2.3508 -0.281 0
M  V30 22 C 4.1091 0.8303 1.5345 0
M  V30 23 C 4.9726 -0.1219 -0.6319 0
M  V30 24 N -4.9721 -2.0952 -3.0849 0
M  V30 25 C -5.6036 -3.3557 -2.7086 0
M  V30 26 H -0.4019 -0.8827 4.5382 0
M  V30 27 H -0.9769 0.5493 5.4077 0
M  V30 28 H -2.0671 -0.3326 4.3282 0
M  V30 29 H 1.5415 0.495 3.5124 0
M  V30 30 H 1.1931 2.0516 2.7541 0
M  V30 31 H 0.958 1.8522 4.4927 0
M  V30 32 H -2.5518 1.8041 2.9783 0
M  V30 33 H -1.2165 2.7944 2.389 0
M  V30 34 H -1.5252 2.6818 4.1271 0
M  V30 35 H -2.395 0.5168 -0.4401 0
M  V30 36 H 1.6778 -1.2189 -2.7081 0
M  V30 37 H -0.525 -1.44 -3.8036 0
M  V30 38 H -3.6027 0.2403 -2.5991 0
M  V30 39 H -3.6827 -1.1449 -4.5587 0
M  V30 40 H -3.0473 -2.7879 -2.5884 0
M  V30 41 H -3.8562 -1.8932 -1.2824 0
M  V30 42 H 4.3746 3.2016 0.1588 0
M  V30 43 H 5.926 2.3493 0.1245 0
M  V30 44 H 4.9778 2.5316 -1.3599 0
M  V30 45 H 3.5434 1.6415 2.0055 0
M  V30 46 H 3.6117 -0.1098 1.7971 0
M  V30 47 H 5.1084 0.8133 1.9836 0
M  V30 48 H 4.9772 -0.0285 -1.724 0
M  V30 49 H 4.5359 -1.0977 -0.3913 0
M  V30 50 H 6.0131 -0.1337 -0.2887 0
M  V30 51 H -5.5977 -1.3287 -2.83 0
M  V30 52 H -5.814 -3.3944 -1.6348 0
M  V30 53 H -4.9761 -4.2096 -2.9832 0
M  V30 54 H -6.5533 -3.4598 -3.2423 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 13 15
M  V30 26 1 6 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 7 31
M  V30 32 1 8 32
M  V30 33 1 8 33
M  V30 34 1 8 34
M  V30 35 1 10 35
M  V30 36 1 12 36
M  V30 37 1 15 37
M  V30 38 1 16 38
M  V30 39 1 19 39
M  V30 40 1 20 40
M  V30 41 1 20 41
M  V30 42 1 21 42
M  V30 43 1 21 43
M  V30 44 1 21 44
M  V30 45 1 22 45
M  V30 46 1 22 46
M  V30 47 1 22 47
M  V30 48 1 23 48
M  V30 49 1 23 49
M  V30 50 1 23 50
M  V30 51 1 24 51
M  V30 52 1 25 52
M  V30 53 1 25 53
M  V30 54 1 25 54
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>
3105

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

>  <DRUGBANK_ID>
DB00449

$$$$
DB00612
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 1.246 1.7915 1.246 0
M  V30 2 C -0.0675 1.5173 0.9838 0
M  V30 3 C 1.9414 0.8954 2.12 0
M  V30 4 C -0.6862 2.4144 0.1113 0
M  V30 5 C -0.8068 0.4552 1.5038 0
M  V30 6 C 3.3902 1.383 2.2751 0 CFG=2
M  V30 7 C -2.0281 2.2555 -0.2413 0
M  V30 8 C -2.1526 0.2935 1.1521 0
M  V30 9 O 4.1353 1.0944 1.0798 0
M  V30 10 C 4.1171 0.7178 3.4644 0
M  V30 11 C -2.7746 1.1877 0.2713 0
M  V30 12 N 4.3414 -0.7163 3.2043 0
M  V30 13 C -4.2293 1.0232 -0.0942 0
M  V30 14 C 5.2122 -1.3959 4.1779 0
M  V30 15 O -4.4369 1.1224 -1.504 0
M  V30 16 C 4.6569 -1.368 5.6026 0
M  V30 17 C 6.6545 -0.8894 4.1347 0
M  V30 18 C -4.1344 -0.0954 -2.1861 0
M  V30 19 C -4.3299 0.1064 -3.685 0
M  V30 20 O -4.0718 -1.1237 -4.3612 0
M  V30 21 C -4.2519 -1.0412 -5.7778 0
M  V30 22 C -4.4472 -2.4655 -6.2855 0
M  V30 23 C -3.0332 -0.4072 -6.4409 0
M  V30 24 H 1.4501 0.8986 3.1002 0
M  V30 25 H 1.9311 -0.1111 1.6854 0
M  V30 26 H -0.1163 3.2438 -0.3006 0
M  V30 27 H -0.3695 -0.2668 2.1843 0
M  V30 28 H 3.4016 2.4717 2.4002 0
M  V30 29 H -2.4891 2.9649 -0.9257 0
M  V30 30 H -2.7099 -0.5418 1.5706 0
M  V30 31 H 4.5002 0.1965 1.2185 0
M  V30 32 H 3.5421 0.8707 4.3838 0
M  V30 33 H 5.0816 1.2243 3.5732 0
M  V30 34 H 3.4423 -1.2 3.1942 0
M  V30 35 H -4.6442 0.0808 0.2833 0
M  V30 36 H -4.7938 1.8347 0.3791 0
M  V30 37 H 5.2417 -2.4475 3.8651 0
M  V30 38 H 3.6246 -1.7335 5.6292 0
M  V30 39 H 4.6756 -0.3604 6.0307 0
M  V30 40 H 5.2524 -2.0149 6.2563 0
M  V30 41 H 6.7517 0.1216 4.5427 0
M  V30 42 H 7.0386 -0.8853 3.1087 0
M  V30 43 H 7.3042 -1.5442 4.7262 0
M  V30 44 H -4.795 -0.8954 -1.8308 0
M  V30 45 H -3.101 -0.4044 -1.9905 0
M  V30 46 H -5.3574 0.4344 -3.8828 0
M  V30 47 H -3.654 0.893 -4.0367 0
M  V30 48 H -5.1542 -0.4619 -6.0087 0
M  V30 49 H -4.6059 -2.485 -7.368 0
M  V30 50 H -5.313 -2.9277 -5.7985 0
M  V30 51 H -3.5805 -3.0914 -6.0454 0
M  V30 52 H -3.1176 -0.434 -7.5319 0
M  V30 53 H -2.9178 0.6382 -6.1391 0
M  V30 54 H -2.1138 -0.9245 -6.1454 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 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 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 8 11
M  V30 24 1 3 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 7 29
M  V30 30 1 8 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 10 33
M  V30 34 1 12 34
M  V30 35 1 13 35
M  V30 36 1 13 36
M  V30 37 1 14 37
M  V30 38 1 16 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 17 43
M  V30 44 1 18 44
M  V30 45 1 18 45
M  V30 46 1 19 46
M  V30 47 1 19 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 51 1 22 51
M  V30 52 1 23 52
M  V30 53 1 23 53
M  V30 54 1 23 54
M  V30 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>
2405

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

>  <DRUGBANK_ID>
DB00612

$$$$
DB00415
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.8936 0.9749 0.7311 0
M  V30 2 C 1.623 -0.3113 1.8631 0
M  V30 3 C 2.1245 0.7212 -0.6101 0 CFG=1
M  V30 4 C 3.0146 -0.6749 1.2838 0 CFG=1
M  V30 5 C 1.6251 0.26 3.285 0
M  V30 6 C 0.6819 -1.5293 1.829 0
M  V30 7 N 2.9197 -0.4093 -0.1402 0
M  V30 8 C 1.7222 -0.1549 -1.8312 0 CFG=1
M  V30 9 C 4.1808 0.0911 1.9146 0
M  V30 10 C 2.4869 -1.2791 -1.0841 0
M  V30 11 N 0.278 -0.4155 -2.063 0
M  V30 12 O 4.5702 -0.0336 3.067 0
M  V30 13 O 4.791 0.98 1.1036 0
M  V30 14 O 2.5721 -2.4825 -1.1559 0
M  V30 15 C -0.5608 0.5754 -2.531 0
M  V30 16 O -0.1511 1.71 -2.7798 0
M  V30 17 C -2.0438 0.144 -2.6869 0 CFG=2
M  V30 18 N -2.7021 0.967 -3.7162 0
M  V30 19 C -2.7925 0.2095 -1.3685 0
M  V30 20 C -2.7404 1.349 -0.5496 0
M  V30 21 C -3.5826 -0.8767 -0.9584 0
M  V30 22 C -3.4374 1.3889 0.6591 0
M  V30 23 C -4.2813 -0.8328 0.2496 0
M  V30 24 C -4.2056 0.2981 1.0592 0
M  V30 25 H 2.7271 1.6019 -0.8505 0
M  V30 26 H 3.2358 -1.741 1.4175 0
M  V30 27 H 2.0659 -0.4545 3.9894 0
M  V30 28 H 0.6069 0.4672 3.6373 0
M  V30 29 H 2.1876 1.1976 3.3577 0
M  V30 30 H -0.3212 -1.2771 2.194 0
M  V30 31 H 0.5697 -1.9488 0.8241 0
M  V30 32 H 1.0684 -2.3284 2.4726 0
M  V30 33 H 2.2239 0.1264 -2.7656 0
M  V30 34 H -0.1146 -1.3224 -1.8345 0
M  V30 35 H 5.5011 1.3684 1.6569 0
M  V30 36 H -2.0407 -0.8902 -3.0531 0
M  V30 37 H -3.7104 0.9194 -3.5812 0
M  V30 38 H -2.4373 1.94 -3.5451 0
M  V30 39 H -2.1464 2.2144 -0.8409 0
M  V30 40 H -3.6635 -1.7668 -1.5792 0
M  V30 41 H -3.3779 2.2735 1.2886 0
M  V30 42 H -4.8878 -1.6806 0.5584 0
M  V30 43 H -4.7484 0.3321 2.0003 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 4 7
M  V30 25 1 8 10
M  V30 26 1 23 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 8 33
M  V30 36 1 11 34
M  V30 37 1 13 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 18 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 24 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6249

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

>  <DRUGBANK_ID>
DB00415

$$$$
DB00604
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1908 -3.5115 -5.1908 0
M  V30 2 C 4.117 -2.1668 -5.3779 0
M  V30 3 C 4.2989 -1.2447 -6.4261 0
M  V30 4 C 3.0772 -2.0215 -4.4569 0
M  V30 5 N 5.3173 -1.3804 -7.36 0
M  V30 6 C 3.392 -0.1863 -6.5439 0
M  V30 7 C 2.1874 -0.949 -4.5811 0
M  V30 8 C 2.3335 -0.0459 -5.6384 0
M  V30 9 C 1.0798 -0.8159 -3.6062 0
M  V30 10 O 1.52 1.0505 -5.7497 0
M  V30 11 O -0.0768 -0.6764 -3.982 0
M  V30 12 N 1.4572 -0.8902 -2.286 0
M  V30 13 C 0.5243 0.834 -6.7514 0
M  V30 14 C 0.5118 -0.7331 -1.1839 0 CFG=1
M  V30 15 C 0.9328 -1.5979 0.0197 0 CFG=1
M  V30 16 C 0.4132 0.7385 -0.7788 0
M  V30 17 O 2.3139 -1.3021 0.3197 0
M  V30 18 C -0.0353 -1.3261 1.1934 0
M  V30 19 C -0.5223 0.919 0.4164 0
M  V30 20 C 2.8728 -2.1255 1.3316 0
M  V30 21 N -0.1085 0.1018 1.5693 0
M  V30 22 C -1.0137 0.2718 2.7226 0
M  V30 23 C -0.9296 1.6714 3.347 0
M  V30 24 C -1.6988 1.749 4.6654 0
M  V30 25 O -3.0771 1.4768 4.4131 0
M  V30 26 C -3.9242 1.4909 5.4861 0
M  V30 27 C -3.5704 1.7688 6.809 0
M  V30 28 C -5.2571 1.1947 5.1781 0
M  V30 29 C -4.544 1.7476 7.8125 0
M  V30 30 C -6.2293 1.1734 6.1791 0
M  V30 31 C -5.8626 1.4502 7.489 0
M  V30 32 F -6.7909 1.4311 8.4541 0
M  V30 33 H 2.9509 -2.7492 -3.6599 0
M  V30 34 H 5.4846 -0.677 -8.0654 0
M  V30 35 H 5.9906 -2.1299 -7.2467 0
M  V30 36 H 3.51 0.5469 -7.3371 0
M  V30 37 H 2.4368 -0.9207 -2.0249 0
M  V30 38 H 0.9641 0.9138 -7.7511 0
M  V30 39 H -0.2302 1.6195 -6.6489 0
M  V30 40 H 0.0257 -0.1346 -6.6357 0
M  V30 41 H -0.4752 -1.0667 -1.5296 0
M  V30 42 H 0.8743 -2.6555 -0.2681 0
M  V30 43 H 0.0448 1.3359 -1.622 0
M  V30 44 H 1.4076 1.1345 -0.5334 0
M  V30 45 H -1.0345 -1.6914 0.9194 0
M  V30 46 H 0.2863 -1.9086 2.0634 0
M  V30 47 H -1.5494 0.6724 0.1169 0
M  V30 48 H -0.5068 1.9823 0.6781 0
M  V30 49 H 2.4872 -1.846 2.3154 0
M  V30 50 H 3.9548 -1.9674 1.3385 0
M  V30 51 H 2.6784 -3.1831 1.1302 0
M  V30 52 H -0.7299 -0.45 3.4995 0
M  V30 53 H -2.0483 0.0417 2.4376 0
M  V30 54 H -1.3507 2.4111 2.657 0
M  V30 55 H 0.1177 1.9387 3.5305 0
M  V30 56 H -1.2886 1.0173 5.372 0
M  V30 57 H -1.5877 2.7598 5.0758 0
M  V30 58 H -2.5508 2.0067 7.0928 0
M  V30 59 H -5.5379 0.9802 4.1498 0
M  V30 60 H -4.2813 1.9622 8.8436 0
M  V30 61 H -7.2634 0.9445 5.9441 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 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 31 32
M  V30 32 1 7 8
M  V30 33 1 19 21
M  V30 34 1 30 31
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 12 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 20 50
M  V30 53 1 20 51
M  V30 54 1 22 52
M  V30 55 1 22 53
M  V30 56 1 23 54
M  V30 57 1 23 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 27 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6917698

>  <SMILES>
CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

>  <DRUGBANK_ID>
DB00604

$$$$
DB00146
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8149 3.8696 -5.4524 0
M  V30 2 C -1.3219 4.6745 -4.3723 0
M  V30 3 C -0.6695 3.7204 -3.3495 0
M  V30 4 C -2.5316 5.4088 -3.7927 0
M  V30 5 C -0.3237 5.6753 -4.9577 0
M  V30 6 C -0.0608 4.396 -2.1168 0
M  V30 7 C 0.436 3.3986 -1.0565 0
M  V30 8 C 1.5878 2.4665 -1.4973 0 CFG=2
M  V30 9 C 1.9023 1.2938 -0.5249 0 CFG=2
M  V30 10 C 2.8662 3.2966 -1.7106 0
M  V30 11 C 1.1014 -0.0308 -0.694 0 CFG=2
M  V30 12 C 1.8109 1.5902 0.9901 0
M  V30 13 C 1.611 -0.7963 0.5557 0 CFG=1
M  V30 14 C 1.4927 -0.839 -1.949 0
M  V30 15 C -0.4281 0.189 -0.6771 0
M  V30 16 C 1.4997 0.2449 1.6746 0
M  V30 17 C 0.9982 -2.1783 0.6592 0
M  V30 18 C 0.9642 -2.2809 -1.8894 0
M  V30 19 C 0.2859 -2.5864 1.7275 0
M  V30 20 C 1.3106 -3.0058 -0.5787 0
M  V30 21 C -0.3114 -3.8919 1.9299 0
M  V30 22 C -1.1103 -4.2606 2.9524 0
M  V30 23 C -1.5738 -3.3992 4.0373 0
M  V30 24 C -1.5827 -5.6974 3.0981 0
M  V30 25 C -2.2934 -2.287 3.823 0
M  V30 26 C -1.2499 -3.9037 5.4223 0
M  V30 27 C -1.2665 -6.2684 4.4901 0 CFG=2
M  V30 28 C -1.7355 -5.3425 5.6164 0
M  V30 29 O 0.1344 -6.5217 4.621 0
M  V30 30 H -1.0565 3.4183 -5.8609 0
M  V30 31 H -1.4162 2.9813 -3.0293 0
M  V30 32 H 0.1022 3.1396 -3.8693 0
M  V30 33 H -3.0648 5.9573 -4.5782 0
M  V30 34 H -2.2494 6.1234 -3.0139 0
M  V30 35 H -3.2521 4.6992 -3.3704 0
M  V30 36 H -0.7766 6.2366 -5.7831 0
M  V30 37 H 0.5462 5.1578 -5.3773 0
M  V30 38 H 0.0268 6.3928 -4.2097 0
M  V30 39 H -0.8172 5.0264 -1.6356 0
M  V30 40 H 0.7529 5.065 -2.4121 0
M  V30 41 H 0.7599 3.9863 -0.188 0
M  V30 42 H -0.4268 2.817 -0.7244 0
M  V30 43 H 1.3393 2.0196 -2.4652 0
M  V30 44 H 2.9539 1.0215 -0.7097 0
M  V30 45 H 3.6936 2.6619 -2.0462 0
M  V30 46 H 2.7256 4.061 -2.4801 0
M  V30 47 H 3.1753 3.7941 -0.7851 0
M  V30 48 H 1.0218 2.3025 1.245 0
M  V30 49 H 2.756 2.0069 1.3551 0
M  V30 50 H 2.6932 -0.9769 0.4385 0
M  V30 51 H 2.5855 -0.8749 -2.0449 0
M  V30 52 H 1.1184 -0.3514 -2.8567 0
M  V30 53 H -0.7541 0.7934 0.1744 0
M  V30 54 H -0.758 0.6916 -1.5927 0
M  V30 55 H -0.9848 -0.7509 -0.6156 0
M  V30 56 H 0.4941 0.2827 2.1078 0
M  V30 57 H 2.2012 0.0398 2.4901 0
M  V30 58 H -0.1236 -2.2818 -2.0269 0
M  V30 59 H 1.3763 -2.8479 -2.7327 0
M  V30 60 H 0.1469 -1.8889 2.5498 0
M  V30 61 H 0.7967 -3.9704 -0.5829 0
M  V30 62 H 2.385 -3.2312 -0.5733 0
M  V30 63 H -0.0555 -4.6543 1.199 0
M  V30 64 H -2.667 -5.7269 2.9294 0
M  V30 65 H -1.1183 -6.3352 2.336 0
M  V30 66 H -2.5496 -1.9598 2.8192 0
M  V30 67 H -2.6515 -1.6758 4.6452 0
M  V30 68 H -0.165 -3.8506 5.5783 0
M  V30 69 H -1.7046 -3.2678 6.1917 0
M  V30 70 H -1.763 -7.2389 4.5986 0
M  V30 71 H -2.8323 -5.3489 5.6535 0
M  V30 72 H -1.3708 -5.7111 6.5823 0
M  V30 73 H 0.6094 -5.7162 4.3492 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 13 16
M  V30 30 1 18 20
M  V30 31 1 27 28
M  V30 32 1 1 30
M  V30 33 1 3 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 4 35
M  V30 38 1 5 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 6 40
M  V30 43 1 7 41
M  V30 44 1 7 42
M  V30 45 1 8 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 10 46
M  V30 49 1 10 47
M  V30 50 1 12 48
M  V30 51 1 12 49
M  V30 52 1 13 50
M  V30 53 1 14 51
M  V30 54 1 14 52
M  V30 55 1 15 53
M  V30 56 1 15 54
M  V30 57 1 15 55
M  V30 58 1 16 56
M  V30 59 1 16 57
M  V30 60 1 18 58
M  V30 61 1 18 59
M  V30 62 1 19 60
M  V30 63 1 20 61
M  V30 64 1 20 62
M  V30 65 1 21 63
M  V30 66 1 24 64
M  V30 67 1 24 65
M  V30 68 1 25 66
M  V30 69 1 25 67
M  V30 70 1 26 68
M  V30 71 1 26 69
M  V30 72 1 27 70
M  V30 73 1 28 71
M  V30 74 1 28 72
M  V30 75 1 29 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 9 11 13 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5283731

>  <SMILES>
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

>  <DRUGBANK_ID>
DB00146

$$$$
DB00603
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 O -4.9088 -0.6427 4.3445 0
M  V30 2 C -4.1551 -0.8769 3.4032 0
M  V30 3 C -4.1059 0.0602 2.2564 0
M  V30 4 C -3.336 -2.1334 3.3217 0
M  V30 5 C -3.2657 -0.1072 1.2158 0
M  V30 6 C -2.0264 -1.8502 2.6055 0
M  V30 7 C -2.2049 -1.23 1.1857 0 CFG=2
M  V30 8 C -3.3266 0.781 -0.0297 0 CFG=2
M  V30 9 C -0.8132 -0.6344 0.7419 0 CFG=2
M  V30 10 C -2.6955 -2.3363 0.2235 0
M  V30 11 C -1.9392 1.3452 -0.3634 0
M  V30 12 C -4.3361 1.9381 0.0117 0
M  V30 13 C -0.9068 0.2258 -0.551 0 CFG=1
M  V30 14 C 0.322 -1.6882 0.6449 0
M  V30 15 C 0.4818 0.7946 -0.8752 0 CFG=1
M  V30 16 C 1.6733 -1.0952 0.2062 0
M  V30 17 C 1.5576 -0.2954 -1.1052 0 CFG=2
M  V30 18 C 0.626 1.6967 -2.0934 0
M  V30 19 C 2.79 0.6068 -1.4853 0 CFG=1
M  V30 20 C 1.201 -1.2629 -2.2688 0
M  V30 21 C 2.1347 1.6854 -2.4073 0
M  V30 22 O 3.2476 1.2558 -0.2733 0
M  V30 23 C 3.9002 -0.2071 -2.2056 0
M  V30 24 C 4.3321 2.0735 -0.3409 0
M  V30 25 O 4.0037 -0.2392 -3.4348 0
M  V30 26 C 4.7915 -1.0855 -1.3612 0
M  V30 27 O 5.0125 2.2651 -1.3356 0
M  V30 28 C 4.5891 2.6939 0.9976 0
M  V30 29 H -4.8471 0.8491 2.31 0
M  V30 30 H -3.1231 -2.4779 4.3397 0
M  V30 31 H -3.9218 -2.9065 2.8149 0
M  V30 32 H -1.456 -2.7852 2.5512 0
M  V30 33 H -1.4392 -1.1642 3.2324 0
M  V30 34 H -3.6404 0.1397 -0.8646 0
M  V30 35 H -0.5039 0.0581 1.542 0
M  V30 36 H -2.0712 -3.2336 0.2888 0
M  V30 37 H -2.6908 -2.0122 -0.8215 0
M  V30 38 H -3.7217 -2.6444 0.456 0
M  V30 39 H -1.6114 2.0314 0.4292 0
M  V30 40 H -2.0056 1.9366 -1.2849 0
M  V30 41 H -4.109 2.6435 0.8189 0
M  V30 42 H -5.3582 1.5684 0.1481 0
M  V30 43 H -4.3211 2.4969 -0.9309 0
M  V30 44 H -1.245 -0.3949 -1.3875 0
M  V30 45 H 0.4759 -2.1637 1.62 0
M  V30 46 H 0.0408 -2.4899 -0.0448 0
M  V30 47 H 0.7754 1.4038 -0.0049 0
M  V30 48 H 2.4004 -1.9076 0.1001 0
M  V30 49 H 2.0407 -0.4569 1.0192 0
M  V30 50 H 0.2741 2.7139 -1.8918 0
M  V30 51 H 0.0554 1.3147 -2.9474 0
M  V30 52 H 1.1549 -0.7557 -3.2376 0
M  V30 53 H 1.9494 -2.0588 -2.3543 0
M  V30 54 H 0.2381 -1.7608 -2.1299 0
M  V30 55 H 2.5456 2.6844 -2.2272 0
M  V30 56 H 2.2696 1.4719 -3.4729 0
M  V30 57 H 5.7754 -1.1568 -1.8336 0
M  V30 58 H 4.9289 -0.6721 -0.3606 0
M  V30 59 H 4.3513 -2.0822 -1.2851 0
M  V30 60 H 3.7093 3.2565 1.3205 0
M  V30 61 H 4.837 1.9161 1.7242 0
M  V30 62 H 5.4331 3.3853 0.9207 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 6 7
M  V30 29 1 11 13
M  V30 30 1 16 17
M  V30 31 1 19 21
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 11 40
M  V30 44 1 12 41
M  V30 45 1 12 42
M  V30 46 1 12 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 16 49
M  V30 53 1 18 50
M  V30 54 1 18 51
M  V30 55 1 20 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 26 57
M  V30 61 1 26 58
M  V30 62 1 26 59
M  V30 63 1 28 60
M  V30 64 1 28 61
M  V30 65 1 28 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 8 9 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6279

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

>  <DRUGBANK_ID>
DB00603

$$$$
DB00253
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 3.1348 2.8129 -4.5842 0
M  V30 2 C 2.2742 2.2189 -3.9397 0
M  V30 3 C 2.6027 0.9218 -3.3025 0
M  V30 4 C 0.858 2.7114 -3.8401 0
M  V30 5 C 1.7262 0.2564 -2.5245 0
M  V30 6 C 0.2937 2.3672 -2.4725 0
M  V30 7 C 0.3503 0.8462 -2.1341 0 CFG=2
M  V30 8 C 1.9987 -1.1576 -2.0089 0 CFG=2
M  V30 9 C 0.1438 0.6968 -0.5723 0 CFG=1
M  V30 10 C -0.7181 0.1132 -2.9778 0
M  V30 11 C 1.8061 -1.2228 -0.49 0
M  V30 12 C 3.3683 -1.7545 -2.3644 0
M  V30 13 C -1.1853 1.2891 -0.0113 0 CFG=1
M  V30 14 C 0.4072 -0.7526 -0.0622 0 CFG=1
M  V30 15 O -2.3111 0.7307 -0.6723 0
M  V30 16 C -1.3482 1.1044 1.5141 0
M  V30 17 C 0.2816 -0.7669 1.4682 0 CFG=1
M  V30 18 C -1.1133 -0.3456 1.9785 0 CFG=1
M  V30 19 C 0.56 -2.0623 2.2192 0
M  V30 20 C -0.8878 -0.5168 3.5041 0 CFG=2
M  V30 21 C -2.2603 -1.2746 1.5069 0
M  V30 22 C -0.0326 -1.8064 3.6144 0
M  V30 23 C -2.1522 -0.5589 4.3613 0
M  V30 24 O -2.5942 -1.6027 4.8413 0
M  V30 25 C -2.8786 0.743 4.5816 0
M  V30 26 H 3.5773 0.5362 -3.5772 0
M  V30 27 H 0.8565 3.7994 -3.9684 0
M  V30 28 H 0.2695 2.2701 -4.6504 0
M  V30 29 H 0.8639 2.931 -1.7205 0
M  V30 30 H -0.7375 2.7367 -2.4187 0
M  V30 31 H 1.2546 -1.819 -2.4728 0
M  V30 32 H 0.9353 1.31 -0.1088 0
M  V30 33 H -0.4019 0.0095 -4.0231 0
M  V30 34 H -0.9226 -0.8951 -2.6059 0
M  V30 35 H -1.6674 0.6574 -2.9999 0
M  V30 36 H 2.574 -0.6156 0.0086 0
M  V30 37 H 1.9571 -2.2567 -0.1556 0
M  V30 38 H 4.1884 -1.1665 -1.9377 0
M  V30 39 H 3.5067 -1.8106 -3.4495 0
M  V30 40 H 3.4559 -2.7756 -1.9765 0
M  V30 41 H -1.2083 2.366 -0.212 0
M  V30 42 H -0.3245 -1.4404 -0.4983 0
M  V30 43 H -3.1098 1.1772 -0.3416 0
M  V30 44 H -2.3488 1.4346 1.8144 0
M  V30 45 H -0.6322 1.7679 2.0165 0
M  V30 46 H 1.0186 -0.0377 1.8465 0
M  V30 47 H 0.0679 -2.9168 1.7416 0
M  V30 48 H 1.6297 -2.2862 2.2805 0
M  V30 49 H -0.2755 0.3104 3.8902 0
M  V30 50 H -3.2349 -0.8597 1.7883 0
M  V30 51 H -2.1984 -2.2727 1.9532 0
M  V30 52 H -2.2744 -1.4241 0.4256 0
M  V30 53 H -0.6 -2.6832 3.9427 0
M  V30 54 H 0.7683 -1.6541 4.3474 0
M  V30 55 H -2.1629 1.5631 4.6795 0
M  V30 56 H -3.557 0.9325 3.7476 0
M  V30 57 H -3.4549 0.6841 5.5094 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 6 7
M  V30 26 1 11 14
M  V30 27 1 17 18
M  V30 28 1 20 22
M  V30 29 1 3 26
M  V30 30 1 4 27
M  V30 31 1 4 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 17 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 25 55
M  V30 59 1 25 56
M  V30 60 1 25 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 8 9 13 14 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
247839

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

>  <DRUGBANK_ID>
DB00253

$$$$
DB00790
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6577 3.8714 -3.0013 0
M  V30 2 C -0.6687 3.4272 -3.5648 0
M  V30 3 O -0.111 4.1089 -4.5891 0
M  V30 4 C 0.0166 2.0855 -3.3139 0 CFG=1
M  V30 5 N -0.1338 1.6448 -1.9221 0
M  V30 6 C -0.6537 0.99 -4.1501 0
M  V30 7 C 0.5338 2.3136 -0.9151 0
M  V30 8 C -0.8538 0.3761 -1.8408 0 CFG=2
M  V30 9 C -0.612 -0.234 -3.2293 0 CFG=1
M  V30 10 O 1.231 3.2996 -1.1739 0
M  V30 11 C 0.3963 1.7823 0.5372 0 CFG=1
M  V30 12 C -2.3389 0.6006 -1.5233 0
M  V30 13 C -1.5693 -1.3587 -3.6107 0
M  V30 14 N 1.3028 0.6252 0.6866 0
M  V30 15 C 0.7334 2.9109 1.5179 0
M  V30 16 C -3.1767 -0.6381 -1.812 0
M  V30 17 C -3.0263 -1.0718 -3.265 0
M  V30 18 C 1.1148 -0.1538 1.9358 0 CFG=2
M  V30 19 C 2.4606 -0.8135 2.3114 0
M  V30 20 C 0.0282 -1.2173 1.7006 0
M  V30 21 O 3.396 -0.9989 1.5422 0
M  V30 22 O 2.4782 -1.1253 3.64 0
M  V30 23 C -0.3978 -1.9586 2.9715 0
M  V30 24 C 3.6965 -1.7329 4.0856 0
M  V30 25 C -1.5895 -2.8675 2.7076 0
M  V30 26 C 3.5524 -2.0508 5.561 0
M  V30 27 H -0.6207 4.9457 -4.6119 0
M  V30 28 H 1.0883 2.1718 -3.527 0
M  V30 29 H -0.1154 0.8145 -5.0874 0
M  V30 30 H -1.6834 1.259 -4.4132 0
M  V30 31 H -0.4164 -0.2714 -1.0782 0
M  V30 32 H 0.4127 -0.6313 -3.2652 0
M  V30 33 H -0.6442 1.4866 0.6937 0
M  V30 34 H -2.7355 1.4401 -2.1078 0
M  V30 35 H -2.4613 0.8856 -0.4728 0
M  V30 36 H -1.2639 -2.2662 -3.0737 0
M  V30 37 H -1.48 -1.5849 -4.6796 0
M  V30 38 H 2.2725 0.9516 0.6271 0
M  V30 39 H 0.1466 3.8078 1.2883 0
M  V30 40 H 1.7917 3.1908 1.4629 0
M  V30 41 H 0.5096 2.6341 2.5521 0
M  V30 42 H -2.8727 -1.4544 -1.1455 0
M  V30 43 H -4.2307 -0.4261 -1.5998 0
M  V30 44 H -3.4216 -0.292 -3.9264 0
M  V30 45 H -3.6273 -1.9707 -3.4437 0
M  V30 46 H 0.8478 0.5091 2.7649 0
M  V30 47 H 0.3757 -1.9504 0.9606 0
M  V30 48 H -0.8647 -0.7403 1.2783 0
M  V30 49 H 0.4252 -2.5725 3.3504 0
M  V30 50 H -0.6622 -1.2386 3.7543 0
M  V30 51 H 4.531 -1.039 3.9358 0
M  V30 52 H 3.8771 -2.6566 3.5247 0
M  V30 53 H -1.874 -3.3946 3.6236 0
M  V30 54 H -2.4551 -2.2913 2.3653 0
M  V30 55 H -1.3506 -3.6153 1.9448 0
M  V30 56 H 4.4609 -2.5187 5.95 0
M  V30 57 H 3.3505 -1.1396 6.1339 0
M  V30 58 H 2.7067 -2.726 5.7288 0
M  V30 END ATOM
M  V30 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 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 8 9
M  V30 27 1 16 17
M  V30 28 1 3 27
M  V30 29 1 4 28
M  V30 30 1 6 29
M  V30 31 1 6 30
M  V30 32 1 8 31
M  V30 33 1 9 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 12 35
M  V30 37 1 13 36
M  V30 38 1 13 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 15 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 20 47
M  V30 49 1 20 48
M  V30 50 1 23 49
M  V30 51 1 23 50
M  V30 52 1 24 51
M  V30 53 1 24 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 56 1 25 55
M  V30 57 1 26 56
M  V30 58 1 26 57
M  V30 59 1 26 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 8 9 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
107807

>  <SMILES>
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O

>  <DRUGBANK_ID>
DB00790

$$$$
DB00552
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 -0.0796 -1.8331 -1.5141 0
M  V30 2 C 0.4777 -0.6544 -0.896 0 CFG=1
M  V30 3 C 0.9727 -2.8263 -1.5947 0 CFG=1
M  V30 4 N -0.5425 0.0641 -0.1558 0
M  V30 5 C 1.6212 -1.1453 -0.0257 0
M  V30 6 C 2.2014 -2.2317 -0.897 0 CFG=2
M  V30 7 C 0.4694 -4.1176 -0.9459 0
M  V30 8 C -0.4625 1.3501 0.3245 0
M  V30 9 C -1.7746 -0.4231 0.1981 0
M  V30 10 O 3.0513 -1.5859 -1.8525 0
M  V30 11 O 0.1998 -3.9322 0.4398 0
M  V30 12 N 0.5975 2.1782 0.1744 0
M  V30 13 C -1.6564 1.557 0.9812 0
M  V30 14 N -2.4671 0.4454 0.9013 0
M  V30 15 C 0.679 3.4749 0.6385 0
M  V30 16 C -2.0901 2.7957 1.6923 0 CFG=2
M  V30 17 N -0.1791 4.338 1.0383 0
M  V30 18 O -3.5209 2.8271 1.8153 0
M  V30 19 C -1.6221 4.0542 0.9454 0
M  V30 20 H 0.8246 0.0047 -1.7013 0
M  V30 21 H 1.1674 -3.0088 -2.6574 0
M  V30 22 H 1.2466 -1.5659 0.9144 0
M  V30 23 H 2.3291 -0.3451 0.2118 0
M  V30 24 H 2.8052 -2.9574 -0.3448 0
M  V30 25 H -0.4548 -4.4591 -1.4239 0
M  V30 26 H 1.2204 -4.9079 -1.039 0
M  V30 27 H -2.1163 -1.4108 -0.0826 0
M  V30 28 H 3.5178 -2.2818 -2.3508 0
M  V30 29 H -0.6289 -3.4219 0.4976 0
M  V30 30 H 1.4525 1.844 -0.2592 0
M  V30 31 H 1.7354 3.797 0.6597 0
M  V30 32 H -1.6801 2.7866 2.7086 0
M  V30 33 H -3.7926 1.893 1.7056 0
M  V30 34 H -2.147 4.9211 1.3664 0
M  V30 35 H -1.9263 4.0238 -0.1096 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 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 5 6
M  V30 20 1 13 14
M  V30 21 1 17 19
M  V30 22 1 2 20
M  V30 23 1 3 21
M  V30 24 1 5 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 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 18 33
M  V30 36 1 19 34
M  V30 37 1 19 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 6 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439693

>  <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O

>  <DRUGBANK_ID>
DB00552

$$$$
DB00404
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.1828 3.0194 -1.7128 0
M  V30 2 C -1.653 2.3283 -1.3396 0
M  V30 3 C -1.5497 1.3909 -0.3134 0
M  V30 4 C -0.526 2.7185 -2.0579 0
M  V30 5 C -0.3067 0.8132 -0.0056 0
M  V30 6 C 0.72 2.1702 -1.749 0
M  V30 7 C -0.2622 -0.1915 1.1062 0
M  V30 8 C 0.8311 1.2093 -0.7317 0
M  V30 9 N 0.6191 -0.2042 2.0499 0
M  V30 10 C -1.3139 -1.2595 1.1431 0
M  V30 11 N 2.1109 0.7205 -0.3916 0
M  V30 12 C 1.7148 0.7628 2.0719 0
M  V30 13 C -1.788 -1.7031 2.3836 0
M  V30 14 C -1.8042 -1.8391 -0.0343 0
M  V30 15 C 2.5841 0.569 0.8895 0
M  V30 16 C 3.1593 0.3433 -1.2084 0
M  V30 17 C -2.7662 -2.6968 2.4454 0
M  V30 18 C -2.7832 -2.8329 0.0326 0
M  V30 19 N 3.8559 0.2345 0.8547 0
M  V30 20 N 4.2164 0.0943 -0.461 0
M  V30 21 C 3.1001 0.1931 -2.6803 0
M  V30 22 C -3.2658 -3.2575 1.2705 0
M  V30 23 H -2.4405 1.1227 0.2517 0
M  V30 24 H -0.6076 3.4649 -2.8453 0
M  V30 25 H 1.5915 2.5349 -2.2885 0
M  V30 26 H 2.3006 0.5948 2.9825 0
M  V30 27 H 1.3363 1.79 2.1328 0
M  V30 28 H -1.3958 -1.2783 3.3052 0
M  V30 29 H -1.4245 -1.5443 -1.0083 0
M  V30 30 H -3.132 -3.0378 3.4108 0
M  V30 31 H -3.1636 -3.2849 -0.8802 0
M  V30 32 H 2.1275 -0.184 -3.0104 0
M  V30 33 H 3.3002 1.148 -3.1747 0
M  V30 34 H 3.8595 -0.5207 -3.0161 0
M  V30 35 H -4.0241 -4.0354 1.3209 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 6 8
M  V30 23 1 12 15
M  V30 24 1 18 22
M  V30 25 1 19 20
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 12 26
M  V30 30 1 12 27
M  V30 31 1 13 28
M  V30 32 1 14 29
M  V30 33 1 17 30
M  V30 34 1 18 31
M  V30 35 1 21 32
M  V30 36 1 21 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>
2118

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

>  <DRUGBANK_ID>
DB00404

$$$$
DB00195
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 O 1.801 1.7227 0.7827 0
M  V30 2 C 0.5067 1.4291 0.4545 0
M  V30 3 C 2.5152 0.7558 1.5612 0
M  V30 4 C -0.1477 2.4225 -0.2765 0
M  V30 5 C -0.1802 0.2601 0.7796 0
M  V30 6 C 3.929 1.2912 1.8353 0 CFG=2
M  V30 7 C -1.4751 2.2566 -0.678 0
M  V30 8 C -1.5102 0.0902 0.3779 0
M  V30 9 O 4.728 1.1957 0.6437 0
M  V30 10 C 4.6492 0.5136 2.9568 0
M  V30 11 C -2.1701 1.088 -0.3498 0
M  V30 12 N 4.9524 -0.8638 2.5282 0
M  V30 13 C -3.5935 0.8918 -0.8025 0
M  V30 14 C 5.8962 -1.5454 3.4263 0
M  V30 15 C -3.6721 0.2732 -2.1959 0
M  V30 16 C 6.3442 -2.8362 2.738 0
M  V30 17 C 5.2794 -1.8698 4.7881 0
M  V30 18 O -5.0474 0.1045 -2.5424 0
M  V30 19 C -5.1948 -0.464 -3.8409 0
M  V30 20 C -6.6555 -0.6085 -4.1204 0
M  V30 21 C -7.1697 -0.6212 -5.5372 0
M  V30 22 C -7.4539 0.5569 -4.6459 0
M  V30 23 H 1.9921 0.6052 2.513 0
M  V30 24 H 2.5753 -0.184 0.9998 0
M  V30 25 H 0.3836 3.3348 -0.5373 0
M  V30 26 H 0.2868 -0.5413 1.3408 0
M  V30 27 H 3.878 2.3536 2.0984 0
M  V30 28 H -1.9593 3.0465 -1.2478 0
M  V30 29 H -2.0287 -0.8302 0.6384 0
M  V30 30 H 5.1227 0.3002 0.6753 0
M  V30 31 H 4.0429 0.5228 3.8687 0
M  V30 32 H 5.5924 1.0332 3.1655 0
M  V30 33 H 4.0919 -1.4099 2.4733 0
M  V30 34 H -4.1271 1.8512 -0.7892 0
M  V30 35 H -4.1343 0.2621 -0.084 0
M  V30 36 H 6.7868 -0.9216 3.5713 0
M  V30 37 H -3.1872 0.9259 -2.9318 0
M  V30 38 H -3.1709 -0.7021 -2.2103 0
M  V30 39 H 6.8098 -2.623 1.7691 0
M  V30 40 H 5.502 -3.5166 2.5672 0
M  V30 41 H 7.0835 -3.364 3.3503 0
M  V30 42 H 4.366 -2.466 4.6831 0
M  V30 43 H 5.0298 -0.9602 5.3435 0
M  V30 44 H 5.9828 -2.4425 5.4025 0
M  V30 45 H -4.7104 0.1813 -4.5831 0
M  V30 46 H -4.7201 -1.4513 -3.8665 0
M  V30 47 H -7.1363 -1.262 -3.401 0
M  V30 48 H -6.4669 -0.4815 -6.3505 0
M  V30 49 H -7.9916 -1.2885 -5.7715 0
M  V30 50 H -6.9359 1.4883 -4.8449 0
M  V30 51 H -8.4633 0.6843 -4.2713 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 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 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 8 11
M  V30 23 1 21 22
M  V30 24 1 3 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 8 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 10 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 15 38
M  V30 40 1 16 39
M  V30 41 1 16 40
M  V30 42 1 16 41
M  V30 43 1 17 42
M  V30 44 1 17 43
M  V30 45 1 17 44
M  V30 46 1 19 45
M  V30 47 1 19 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 22 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2369

>  <SMILES>
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1

>  <DRUGBANK_ID>
DB00195

$$$$
DB00768
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 3.4977 2.861 -1.0324 0
M  V30 2 C 2.6881 3.2822 -1.8403 0
M  V30 3 O 2.7424 4.5753 -2.2303 0
M  V30 4 C 1.5528 2.5458 -2.5071 0
M  V30 5 C 1.51 1.069 -2.1972 0
M  V30 6 C 0.8919 0.6063 -1.0248 0
M  V30 7 C 2.1059 0.1421 -3.052 0
M  V30 8 C 0.8113 -0.7666 -0.7108 0
M  V30 9 C 2.0746 -1.2161 -2.7381 0
M  V30 10 C 0.1779 -1.1652 0.5765 0
M  V30 11 C 1.4347 -1.6828 -1.58 0
M  V30 12 C 0.8295 -2.1583 1.4623 0
M  V30 13 C -1.0656 -0.7831 0.9491 0
M  V30 14 O 1.5569 -3.0423 -1.4316 0
M  V30 15 C 1.1049 -3.4273 0.9292 0
M  V30 16 C 1.19 -1.8593 2.7817 0
M  V30 17 C -2.0617 0.0718 0.2047 0
M  V30 18 C 0.7139 -3.7127 -0.4974 0
M  V30 19 C 1.7422 -4.3872 1.7257 0
M  V30 20 C 1.8181 -2.824 3.5698 0
M  V30 21 C -2.3238 1.3983 0.9406 0
M  V30 22 C 2.0935 -4.0852 3.0425 0
M  V30 23 N -3.1385 2.3518 0.1634 0
M  V30 24 C -3.1666 3.6518 0.8394 0
M  V30 25 C -4.5067 1.8701 -0.0366 0
M  V30 26 H 3.5054 4.9337 -1.7293 0
M  V30 27 H 1.6412 2.685 -3.5912 0
M  V30 28 H 0.6092 3.0076 -2.1926 0
M  V30 29 H 0.4772 1.3375 -0.3336 0
M  V30 30 H 2.6123 0.4647 -3.9584 0
M  V30 31 H 2.5631 -1.9269 -3.4009 0
M  V30 32 H -1.4655 -1.1718 1.8873 0
M  V30 33 H 0.9966 -0.8722 3.1936 0
M  V30 34 H -2.9916 -0.505 0.1316 0
M  V30 35 H -1.7478 0.2644 -0.8254 0
M  V30 36 H -0.344 -3.4903 -0.6894 0
M  V30 37 H 0.8223 -4.7858 -0.695 0
M  V30 38 H 1.9746 -5.3704 1.3241 0
M  V30 39 H 2.1024 -2.5882 4.5919 0
M  V30 40 H -2.7901 1.1964 1.9147 0
M  V30 41 H -1.3519 1.8639 1.1511 0
M  V30 42 H 2.5914 -4.8321 3.6556 0
M  V30 43 H -2.1528 4.0542 0.9443 0
M  V30 44 H -3.6194 3.5901 1.8358 0
M  V30 45 H -3.7305 4.382 0.2481 0
M  V30 46 H -5.0149 1.6628 0.9119 0
M  V30 47 H -4.5217 0.9617 -0.6466 0
M  V30 48 H -5.0984 2.6111 -0.5866 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 15 18
M  V30 27 1 20 22
M  V30 28 1 3 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 9 31
M  V30 34 1 13 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281071

>  <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

>  <DRUGBANK_ID>
DB00768

$$$$
DB00215
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.2427 1.7594 3.1207 0
M  V30 2 C 3.1876 1.1886 2.5252 0
M  V30 3 C 1.9158 1.3954 3.038 0
M  V30 4 C 3.3797 0.4033 1.3978 0
M  V30 5 C 0.8155 0.8009 2.4149 0
M  V30 6 C 2.2794 -0.1906 0.7738 0
M  V30 7 C 0.9742 -0.013 1.2753 0
M  V30 8 C -0.2347 -0.6579 0.5792 0 CFG=2
M  V30 9 O -1.4569 -0.388 1.3336 0
M  V30 10 C -0.1862 -2.1696 0.586 0
M  V30 11 C -0.4526 -0.1042 -0.8491 0
M  V30 12 C -1.7949 -1.5198 2.162 0
M  V30 13 C -1.0945 -2.6555 1.5197 0
M  V30 14 C 0.573 -3.0491 -0.1754 0
M  V30 15 C -0.7546 1.4035 -0.895 0
M  V30 16 C -1.249 -4.0144 1.7504 0
M  V30 17 C 0.4266 -4.424 0.0372 0
M  V30 18 C -0.9842 1.8707 -2.3396 0
M  V30 19 C -0.4775 -4.9079 0.9997 0
M  V30 20 N -1.4002 3.28 -2.4331 0
M  V30 21 C -0.6128 -6.3203 1.2064 0
M  V30 22 C -1.8235 3.5873 -3.802 0
M  V30 23 C -0.3362 4.2011 -2.0284 0
M  V30 24 N -0.7229 -7.4635 1.3732 0
M  V30 25 H 1.7837 2.0211 3.915 0
M  V30 26 H 4.3828 0.2601 1.0093 0
M  V30 27 H -0.1743 0.9928 2.8248 0
M  V30 28 H 2.4573 -0.7906 -0.1142 0
M  V30 29 H -1.3055 -0.6263 -1.3054 0
M  V30 30 H 0.4172 -0.3165 -1.4836 0
M  V30 31 H -2.8813 -1.6398 2.1571 0
M  V30 32 H -1.4336 -1.3423 3.1792 0
M  V30 33 H 1.2693 -2.6914 -0.9273 0
M  V30 34 H -1.6454 1.6239 -0.2948 0
M  V30 35 H 0.0836 1.9523 -0.4546 0
M  V30 36 H -1.9587 -4.3724 2.4919 0
M  V30 37 H 1.0217 -5.1198 -0.5523 0
M  V30 38 H -0.0807 1.6919 -2.9372 0
M  V30 39 H -1.7767 1.2417 -2.7661 0
M  V30 40 H -2.6615 2.9474 -4.1002 0
M  V30 41 H -1.0111 3.4532 -4.5254 0
M  V30 42 H -2.1823 4.6204 -3.8725 0
M  V30 43 H 0.5782 4.0593 -2.6153 0
M  V30 44 H -0.0922 4.0865 -0.9678 0
M  V30 45 H -0.6615 5.2411 -2.149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 3 21 24
M  V30 24 1 6 7
M  V30 25 1 12 13
M  V30 26 1 17 19
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2771

>  <SMILES>
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

>  <DRUGBANK_ID>
DB00215

$$$$
DB00327
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.095 1.628 -2.1168 0
M  V30 2 C -1.9236 1.2709 -1.9739 0
M  V30 3 C -1.5437 -0.1801 -1.627 0 CFG=2
M  V30 4 C -0.7928 2.237 -2.2529 0
M  V30 5 O -2.5866 -0.7756 -0.7926 0
M  V30 6 C -0.2115 -0.3043 -0.8636 0 CFG=2
M  V30 7 C 0.2467 2.1904 -1.1407 0
M  V30 8 C -2.1323 -0.5284 0.4799 0
M  V30 9 C -0.7978 -0.1839 0.5041 0
M  V30 10 C 0.8527 0.7839 -1.0524 0 CFG=1
M  V30 11 C 0.4236 -1.712 -0.9879 0
M  V30 12 C -2.8684 -0.5464 1.6402 0
M  V30 13 C -0.1567 0.2559 1.6465 0
M  V30 14 C 1.8868 0.5794 0.1064 0 CFG=1
M  V30 15 C 1.9554 -1.6716 -0.9973 0
M  V30 16 O -4.1852 -0.8836 1.6408 0
M  V30 17 C -2.2452 -0.1714 2.8305 0
M  V30 18 C -0.8972 0.2499 2.8321 0
M  V30 19 C 1.2245 0.8375 1.5119 0
M  V30 20 N 2.566 -0.7309 -0.0598 0
M  V30 21 C 3.0586 -1.375 1.1472 0
M  V30 22 H -1.5123 -0.7244 -2.5783 0
M  V30 23 H -1.206 3.2492 -2.3234 0
M  V30 24 H -0.3531 1.9832 -3.2232 0
M  V30 25 H 1.0399 2.9174 -1.3507 0
M  V30 26 H -0.2201 2.4959 -0.1982 0
M  V30 27 H 1.3611 0.6313 -2.0157 0
M  V30 28 H 0.1072 -2.1848 -1.9264 0
M  V30 29 H 0.093 -2.3818 -0.1827 0
M  V30 30 H 2.6765 1.334 -0.0048 0
M  V30 31 H 2.2869 -1.3926 -2.0065 0
M  V30 32 H 2.3438 -2.6895 -0.8626 0
M  V30 33 H -4.4263 -1.0189 0.7042 0
M  V30 34 H -2.8153 -0.1673 3.756 0
M  V30 35 H -0.4503 0.5922 3.7628 0
M  V30 36 H 1.8585 0.5014 2.3376 0
M  V30 37 H 1.1317 1.9247 1.6392 0
M  V30 38 H 3.7283 -2.2056 0.8959 0
M  V30 39 H 2.2469 -1.7749 1.764 0
M  V30 40 H 3.6601 -0.6816 1.745 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 20 21
M  V30 21 1 7 10
M  V30 22 2 8 9
M  V30 23 1 14 19
M  V30 24 1 15 20
M  V30 25 1 17 18
M  V30 26 1 3 22
M  V30 27 1 4 23
M  V30 28 1 4 24
M  V30 29 1 7 25
M  V30 30 1 7 26
M  V30 31 1 10 27
M  V30 32 1 11 28
M  V30 33 1 11 29
M  V30 34 1 14 30
M  V30 35 1 15 31
M  V30 36 1 15 32
M  V30 37 1 16 33
M  V30 38 1 17 34
M  V30 39 1 18 35
M  V30 40 1 19 36
M  V30 41 1 19 37
M  V30 42 1 21 38
M  V30 43 1 21 39
M  V30 44 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284570

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

>  <DRUGBANK_ID>
DB00327

$$$$
DB00210
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2082 -6.1549 -6.1549 0
M  V30 2 C 4.0955 -5.9352 -4.9632 0
M  V30 3 O 4.4776 -6.8432 -4.0479 0
M  V30 4 C 3.5484 -4.698 -4.3562 0
M  V30 5 C 3.457 -4.5279 -2.9691 0
M  V30 6 C 3.1143 -3.6791 -5.2088 0
M  V30 7 C 2.9332 -3.3426 -2.4261 0
M  V30 8 C 2.5924 -2.4967 -4.6793 0
M  V30 9 C 2.4966 -2.3141 -3.2908 0
M  V30 10 C 2.8335 -3.1572 -1.0404 0
M  V30 11 C 1.9738 -1.1292 -2.7431 0
M  V30 12 C 2.3097 -1.9727 -0.5139 0
M  V30 13 C 1.8722 -0.9399 -1.3543 0
M  V30 14 C 1.3226 0.3067 -0.7982 0
M  V30 15 C 0.2243 0.2863 0.0813 0
M  V30 16 C 1.875 1.5445 -1.1262 0
M  V30 17 C -0.3377 1.4575 0.6439 0
M  V30 18 C 1.3503 2.7218 -0.5925 0
M  V30 19 C 0.2565 2.693 0.2841 0
M  V30 20 C -1.5508 1.3655 1.6072 0
M  V30 21 O -0.2854 3.8277 0.8287 0
M  V30 22 C -2.04 -0.1033 1.8589 0
M  V30 23 C -1.1904 1.945 3.0094 0
M  V30 24 C -2.7782 2.1348 1.0298 0
M  V30 25 C 0.286 5.0837 0.4907 0
M  V30 26 C -3.2418 -0.1595 2.8177 0 CFG=1
M  V30 27 C -2.3997 1.9073 3.9609 0 CFG=2
M  V30 28 C -3.9731 2.0951 1.9993 0 CFG=1
M  V30 29 C -2.8416 0.4529 4.1656 0
M  V30 30 C -4.4047 0.6396 2.2168 0
M  V30 31 C -3.5566 2.7109 3.3451 0
M  V30 32 H 4.8104 -7.5915 -4.5863 0
M  V30 33 H 3.7939 -5.3206 -2.3046 0
M  V30 34 H 3.1797 -3.8005 -6.2884 0
M  V30 35 H 2.2598 -1.7173 -5.3619 0
M  V30 36 H 3.1651 -3.9335 -0.3541 0
M  V30 37 H 1.6268 -0.3408 -3.4096 0
M  V30 38 H 2.2554 -1.8566 0.567 0
M  V30 39 H -0.1949 -0.6902 0.3092 0
M  V30 40 H 2.7316 1.6038 -1.7942 0
M  V30 41 H 1.8266 3.6522 -0.8828 0
M  V30 42 H -1.2283 -0.7077 2.2854 0
M  V30 43 H -2.3316 -0.5757 0.9113 0
M  V30 44 H -0.3577 1.3768 3.4452 0
M  V30 45 H -0.8462 2.9819 2.948 0
M  V30 46 H -3.0699 1.7009 0.0638 0
M  V30 47 H -2.5461 3.185 0.8288 0
M  V30 48 H 1.3268 5.1469 0.8242 0
M  V30 49 H -0.2781 5.8588 1.0183 0
M  V30 50 H 0.1976 5.2823 -0.5821 0
M  V30 51 H -3.5483 -1.2014 2.9638 0
M  V30 52 H -2.1202 2.3447 4.9261 0
M  V30 53 H -4.8075 2.6656 1.5759 0
M  V30 54 H -2.0275 -0.1276 4.6163 0
M  V30 55 H -3.6865 0.411 4.8638 0
M  V30 56 H -5.2734 0.6006 2.8855 0
M  V30 57 H -4.7161 0.1933 1.2646 0
M  V30 58 H -3.254 3.7556 3.2024 0
M  V30 59 H -4.4119 2.7188 4.032 0
M  V30 END ATOM
M  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 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 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 8 9
M  V30 32 2 12 13
M  V30 33 1 18 19
M  V30 34 1 27 29
M  V30 35 1 28 30
M  V30 36 1 28 31
M  V30 37 1 3 32
M  V30 38 1 5 33
M  V30 39 1 6 34
M  V30 40 1 8 35
M  V30 41 1 10 36
M  V30 42 1 11 37
M  V30 43 1 12 38
M  V30 44 1 15 39
M  V30 45 1 16 40
M  V30 46 1 18 41
M  V30 47 1 22 42
M  V30 48 1 22 43
M  V30 49 1 23 44
M  V30 50 1 23 45
M  V30 51 1 24 46
M  V30 52 1 24 47
M  V30 53 1 25 48
M  V30 54 1 25 49
M  V30 55 1 25 50
M  V30 56 1 26 51
M  V30 57 1 27 52
M  V30 58 1 28 53
M  V30 59 1 29 54
M  V30 60 1 29 55
M  V30 61 1 30 56
M  V30 62 1 30 57
M  V30 63 1 31 58
M  V30 64 1 31 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 26 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60164

>  <SMILES>
COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2

>  <DRUGBANK_ID>
DB00210

$$$$
DB00714
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2065 2.4141 2.8169 0
M  V30 2 C 0.0525 1.7034 2.605 0
M  V30 3 C -0.1955 1.0181 1.4041 0
M  V30 4 C -0.876 1.6935 3.6545 0
M  V30 5 C 0.7109 0.9876 0.2175 0
M  V30 6 C -1.4299 0.3119 1.3241 0
M  V30 7 O -0.5668 2.2928 4.8452 0
M  V30 8 C -2.0986 1.0576 3.5338 0
M  V30 9 C 0.5561 -0.0459 -0.7445 0
M  V30 10 C 1.6678 1.9789 -0.0549 0
M  V30 11 C -2.3775 0.3618 2.3639 0
M  V30 12 C -1.7387 -0.5099 0.0843 0
M  V30 13 C 1.2934 -0.0363 -1.9442 0
M  V30 14 C -0.4435 -1.1584 -0.44 0 CFG=1
M  V30 15 C 2.4469 1.9493 -1.2157 0
M  V30 16 C 2.2586 0.9478 -2.16 0
M  V30 17 C 1.0084 -1.0695 -2.9971 0
M  V30 18 N -0.7584 -2.1057 -1.5389 0
M  V30 19 C -0.4363 -1.5635 -2.8649 0
M  V30 20 C -0.1127 -3.4005 -1.3172 0
M  V30 21 H 0.9316 3.2223 3.2891 0
M  V30 22 H 0.372 2.0814 5.0067 0
M  V30 23 H -2.8126 1.0751 4.3512 0
M  V30 24 H 1.8162 2.8145 0.6216 0
M  V30 25 H -3.3254 -0.1634 2.2696 0
M  V30 26 H -2.1987 0.143 -0.6685 0
M  V30 27 H -2.4627 -1.2957 0.3356 0
M  V30 28 H -0.0057 -1.729 0.394 0
M  V30 29 H 3.1828 2.7298 -1.3903 0
M  V30 30 H 2.8479 0.9546 -3.0734 0
M  V30 31 H 1.7247 -1.893 -2.9046 0
M  V30 32 H 1.1345 -0.6308 -3.9942 0
M  V30 33 H -0.6405 -2.3135 -3.6391 0
M  V30 34 H -1.127 -0.7352 -3.075 0
M  V30 35 H -0.3582 -4.1 -2.124 0
M  V30 36 H -0.486 -3.8556 -0.3926 0
M  V30 37 H 0.9773 -3.3257 -1.2433 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 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 17 19
M  V30 19 1 18 20
M  V30 20 1 8 11
M  V30 21 1 12 14
M  V30 22 1 15 16
M  V30 23 1 18 19
M  V30 24 1 1 21
M  V30 25 1 7 22
M  V30 26 1 8 23
M  V30 27 1 10 24
M  V30 28 1 11 25
M  V30 29 1 12 26
M  V30 30 1 12 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 17 32
M  V30 36 1 19 33
M  V30 37 1 19 34
M  V30 38 1 20 35
M  V30 39 1 20 36
M  V30 40 1 20 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6005

>  <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

>  <DRUGBANK_ID>
DB00714

$$$$
DB00323
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3179 4.3194 -2.3179 0
M  V30 2 N -2.911 3.9054 -1.3116 0 CHG=1
M  V30 3 O -4.0574 4.2194 -0.9656 0 CHG=-1
M  V30 4 C -2.2211 2.9175 -0.5149 0
M  V30 5 C -1.8334 3.2144 0.7861 0
M  V30 6 C -1.9499 1.6715 -1.0888 0
M  V30 7 O -2.0553 4.4362 1.3525 0
M  V30 8 C -1.1816 2.236 1.5366 0
M  V30 9 C -1.2727 0.709 -0.3294 0
M  V30 10 O -0.8299 2.5595 2.819 0
M  V30 11 C -0.9019 0.9824 0.9968 0
M  V30 12 C -1.0154 -0.6157 -0.9443 0
M  V30 13 O -1.861 -1.0882 -1.6976 0
M  V30 14 C 0.2263 -1.3764 -0.6595 0
M  V30 15 C 0.1574 -2.7721 -0.6152 0
M  V30 16 C 1.456 -0.7338 -0.4792 0
M  V30 17 C 1.3062 -3.5212 -0.353 0
M  V30 18 C 2.6035 -1.4873 -0.2179 0
M  V30 19 C 2.534 -2.8838 -0.1358 0
M  V30 20 C 3.775 -3.6929 0.1049 0
M  V30 21 H -2.2603 1.4488 -2.1087 0
M  V30 22 H -1.7186 4.3719 2.2698 0
M  V30 23 H -0.4284 1.7829 3.2479 0
M  V30 24 H -0.4156 0.2208 1.5994 0
M  V30 25 H -0.7891 -3.2802 -0.7898 0
M  V30 26 H 1.5463 0.3457 -0.5644 0
M  V30 27 H 1.2373 -4.607 -0.3273 0
M  V30 28 H 3.5576 -0.979 -0.091 0
M  V30 29 H 4.4861 -3.1402 0.7279 0
M  V30 30 H 3.5381 -4.6237 0.6308 0
M  V30 31 H 4.2537 -3.9363 -0.8484 0
M  V30 END ATOM
M  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 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 9 11
M  V30 21 1 18 19
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 30 1 20 29
M  V30 31 1 20 30
M  V30 32 1 20 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4659569

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

>  <DRUGBANK_ID>
DB00323

$$$$
DB00153
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2619 -5.4511 -7.1148 0
M  V30 2 C -0.8277 -4.8385 -5.901 0 CFG=2
M  V30 3 C -0.4746 -3.3648 -6.1511 0
M  V30 4 C 0.3654 -5.6159 -5.3383 0
M  V30 5 C 0.1225 -2.7165 -4.9188 0
M  V30 6 C 0.9379 -4.933 -4.0966 0
M  V30 7 C 1.2414 -3.4786 -4.3676 0
M  V30 8 C -0.3986 -1.5812 -4.4098 0
M  V30 9 C 2.462 -2.9503 -4.1891 0
M  V30 10 C 0.0118 -0.9097 -3.1915 0
M  V30 11 C -0.4513 0.2623 -2.7139 0
M  V30 12 C 0.0393 0.881 -1.4189 0 CFG=1
M  V30 13 C -1.4891 1.1513 -3.3777 0
M  V30 14 C -1.1146 1.116 -0.4023 0 CFG=1
M  V30 15 C 1.1263 0.2213 -0.5735 0
M  V30 16 C -2.6281 1.5326 -2.4232 0
M  V30 17 C -0.3081 1.7385 0.7791 0 CFG=2
M  V30 18 C -2.1328 2.0676 -1.0694 0
M  V30 19 C -1.816 -0.1972 0.0224 0
M  V30 20 C 1.0113 0.9115 0.791 0
M  V30 21 C -0.9589 1.8066 2.1856 0 CFG=1
M  V30 22 C 0.004 2.4323 3.1776 0
M  V30 23 C -2.2555 2.6173 2.22 0
M  V30 24 C 0.4727 1.8018 4.2672 0
M  V30 25 C 1.4426 2.4246 5.249 0 CFG=1
M  V30 26 C 0.7723 2.6687 6.6298 0
M  V30 27 C 2.7107 1.5669 5.3116 0
M  V30 28 C 0.3958 1.3881 7.3832 0
M  V30 29 C 1.6469 3.5496 7.5298 0
M  V30 30 H -0.5206 -5.4252 -7.7441 0
M  V30 31 H -1.6643 -4.8973 -5.1941 0
M  V30 32 H -1.3743 -2.838 -6.4942 0
M  V30 33 H 0.2388 -3.2887 -6.9831 0
M  V30 34 H 1.1437 -5.7092 -6.1075 0
M  V30 35 H 0.0602 -6.6417 -5.099 0
M  V30 36 H 0.2171 -5.0006 -3.2713 0
M  V30 37 H 1.8361 -5.4724 -3.7729 0
M  V30 38 H -1.2341 -1.1373 -4.9441 0
M  V30 39 H 2.6725 -1.9114 -4.4272 0
M  V30 40 H 3.2857 -3.5428 -3.8042 0
M  V30 41 H 0.7662 -1.4376 -2.6137 0
M  V30 42 H 0.4515 1.8629 -1.7085 0
M  V30 43 H -0.9871 2.0677 -3.7149 0
M  V30 44 H -1.9281 0.7017 -4.2716 0
M  V30 45 H 0.9623 -0.8551 -0.452 0
M  V30 46 H 2.122 0.3552 -1.0092 0
M  V30 47 H -3.2745 0.6615 -2.2617 0
M  V30 48 H -3.2563 2.2946 -2.9001 0
M  V30 49 H -0.0359 2.7658 0.4892 0
M  V30 50 H -1.6723 3.0511 -1.2302 0
M  V30 51 H -3.0027 2.2345 -0.4282 0
M  V30 52 H -2.6812 0.009 0.661 0
M  V30 53 H -2.1826 -0.77 -0.8346 0
M  V30 54 H -1.1515 -0.8601 0.5858 0
M  V30 55 H 1.017 0.1533 1.5825 0
M  V30 56 H 1.8693 1.5715 0.9634 0
M  V30 57 H -1.1956 0.7883 2.52 0
M  V30 58 H 0.3192 3.4542 2.9715 0
M  V30 59 H -3.0715 2.0792 1.7317 0
M  V30 60 H -2.5808 2.8026 3.2508 0
M  V30 61 H -2.1365 3.5889 1.7278 0
M  V30 62 H 0.1574 0.7791 4.4659 0
M  V30 63 H 1.7442 3.4064 4.857 0
M  V30 64 H -0.1585 3.2258 6.4522 0
M  V30 65 H 3.1669 1.4812 4.3182 0
M  V30 66 H 3.4606 2.0104 5.9735 0
M  V30 67 H 2.5031 0.5506 5.663 0
M  V30 68 H -0.1301 1.634 8.3127 0
M  V30 69 H -0.2716 0.7538 6.7927 0
M  V30 70 H 1.2794 0.8012 7.6527 0
M  V30 71 H 1.9249 4.477 7.0182 0
M  V30 72 H 1.1044 3.8249 8.441 0
M  V30 73 H 2.5647 3.037 7.8342 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 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 6 7
M  V30 30 1 16 18
M  V30 31 1 17 20
M  V30 32 1 1 30
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 4 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 13 44
M  V30 47 1 15 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 16 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 18 51
M  V30 54 1 19 52
M  V30 55 1 19 53
M  V30 56 1 19 54
M  V30 57 1 20 55
M  V30 58 1 20 56
M  V30 59 1 21 57
M  V30 60 1 22 58
M  V30 61 1 23 59
M  V30 62 1 23 60
M  V30 63 1 23 61
M  V30 64 1 24 62
M  V30 65 1 25 63
M  V30 66 1 26 64
M  V30 67 1 27 65
M  V30 68 1 27 66
M  V30 69 1 27 67
M  V30 70 1 28 68
M  V30 71 1 28 69
M  V30 72 1 28 70
M  V30 73 1 29 71
M  V30 74 1 29 72
M  V30 75 1 29 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 12 14 17 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5280793

>  <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

>  <DRUGBANK_ID>
DB00153

$$$$
DB00194
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 0.5586 -0.9577 -1.6765 0
M  V30 2 C 0.2096 -1.1078 -0.2724 0 CFG=1
M  V30 3 C -0.6354 -1.1989 -2.4552 0 CFG=1
M  V30 4 N 0.563 0.1089 0.4287 0
M  V30 5 C -1.2769 -1.4874 -0.222 0 CFG=2
M  V30 6 C -1.807 -0.9204 -1.5279 0 CFG=2
M  V30 7 C -0.6169 -0.3039 -3.6899 0
M  V30 8 C 1.0249 0.1653 1.7164 0
M  V30 9 C 0.5139 1.3925 -0.0458 0
M  V30 10 O -2.0108 -1.003 0.893 0
M  V30 11 O -3.0097 -1.5773 -1.9026 0
M  V30 12 O 0.4932 -0.6447 -4.5157 0
M  V30 13 N 1.2495 -0.8588 2.5565 0
M  V30 14 C 1.2119 1.5148 1.9694 0
M  V30 15 N 0.8888 2.272 0.8597 0
M  V30 16 C 1.6906 -0.4094 3.7493 0
M  V30 17 C 1.6813 1.8572 3.2489 0
M  V30 18 N 1.9173 0.8647 4.1376 0
M  V30 19 N 1.9153 3.1553 3.6414 0
M  V30 20 H 0.8309 -1.915 0.131 0
M  V30 21 H -0.6127 -2.2505 -2.7684 0
M  V30 22 H -1.3744 -2.5809 -0.2255 0
M  V30 23 H -2.0179 0.1503 -1.4212 0
M  V30 24 H -1.5297 -0.4239 -4.2805 0
M  V30 25 H -0.5091 0.7504 -3.4156 0
M  V30 26 H 0.2035 1.6341 -1.0533 0
M  V30 27 H -2.9405 -1.2633 0.7475 0
M  V30 28 H -3.3597 -1.1475 -2.7039 0
M  V30 29 H 1.2782 -0.6548 -3.9344 0
M  V30 30 H 1.8922 -1.171 4.4973 0
M  V30 31 H 1.741 3.9043 2.9873 0
M  V30 32 H 2.249 3.318 4.5772 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 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 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>
21704

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

>  <DRUGBANK_ID>
DB00194

$$$$
DB00881
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 1.1135 4.6195 -3.4232 0
M  V30 2 C 0.7754 3.4776 -3.0185 0
M  V30 3 O -0.1255 2.694 -3.4643 0 CHG=-1
M  V30 4 C 1.5428 2.9167 -1.7668 0 CFG=1
M  V30 5 N 1.4212 1.436 -1.669 0
M  V30 6 C 2.9933 3.3818 -1.6246 0
M  V30 7 C 0.2316 0.9802 -1.1455 0
M  V30 8 C 2.2419 0.696 -2.622 0
M  V30 9 C 4.01 2.4774 -2.281 0
M  V30 10 O -0.3898 1.5715 -0.248 0
M  V30 11 C -0.3733 -0.3532 -1.6305 0 CFG=1
M  V30 12 C 3.6623 1.1862 -2.707 0
M  V30 13 C 5.3354 2.9172 -2.4142 0
M  V30 14 N -1.5399 -0.6963 -0.6906 0 CHG=1
M  V30 15 C -0.968 -0.2797 -3.0293 0
M  V30 16 C 4.6437 0.3678 -3.2901 0
M  V30 17 C 6.3036 2.0914 -2.9833 0
M  V30 18 C -1.1213 -1.2802 0.65 0 CFG=2
M  V30 19 C 5.9578 0.817 -3.4226 0
M  V30 20 C -0.7336 -2.7532 0.4833 0
M  V30 21 C -2.292 -1.1613 1.6301 0
M  V30 22 O -0.9668 -3.3843 -0.5419 0
M  V30 23 O -0.1034 -3.2279 1.5863 0
M  V30 24 C -2.491 0.265 2.1537 0
M  V30 25 C 0.2951 -4.6042 1.5014 0
M  V30 26 C -3.6215 0.3166 3.1499 0
M  V30 27 C 0.968 -4.9827 2.806 0
M  V30 28 C -4.9251 0.617 2.7318 0
M  V30 29 C -3.3884 0.0363 4.5034 0
M  V30 30 C -5.9743 0.6401 3.6522 0
M  V30 31 C -4.4397 0.0597 5.4212 0
M  V30 32 C -5.7318 0.3608 4.9956 0
M  V30 33 H 0.9901 3.3646 -0.9286 0
M  V30 34 H 3.1193 4.4058 -1.9938 0
M  V30 35 H 3.241 3.3966 -0.5542 0
M  V30 36 H 1.7876 0.7779 -3.6144 0
M  V30 37 H 2.2393 -0.3593 -2.3314 0
M  V30 38 H 0.3503 -1.1677 -1.5494 0
M  V30 39 H 5.6122 3.9155 -2.0812 0
M  V30 40 H -2.0011 0.2176 -0.5469 0
M  V30 41 H -2.195 -1.3314 -1.1624 0
M  V30 42 H -0.2066 -0.0854 -3.7872 0
M  V30 43 H -1.7196 0.5141 -3.1015 0
M  V30 44 H -1.4527 -1.225 -3.2979 0
M  V30 45 H 4.387 -0.6227 -3.657 0
M  V30 46 H 7.3238 2.4491 -3.0917 0
M  V30 47 H -0.2439 -0.7223 0.9934 0
M  V30 48 H 6.7092 0.1788 -3.8793 0
M  V30 49 H -2.1199 -1.8267 2.4868 0
M  V30 50 H -3.2154 -1.524 1.1579 0
M  V30 51 H -1.5705 0.6274 2.6285 0
M  V30 52 H -2.7045 0.9597 1.3335 0
M  V30 53 H 0.9967 -4.7328 0.6697 0
M  V30 54 H -0.5873 -5.2338 1.3418 0
M  V30 55 H 1.2908 -6.0273 2.7899 0
M  V30 56 H 1.8396 -4.3455 2.9892 0
M  V30 57 H 0.2842 -4.8365 3.6489 0
M  V30 58 H -5.1358 0.8464 1.6899 0
M  V30 59 H -2.386 -0.1948 4.8565 0
M  V30 60 H -6.9817 0.8829 3.3229 0
M  V30 61 H -4.2505 -0.1511 6.4709 0
M  V30 62 H -6.5491 0.3846 5.7122 0
M  V30 END ATOM
M  V30 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 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 2 9 12
M  V30 33 1 17 19
M  V30 34 1 31 32
M  V30 35 1 4 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 8 37
M  V30 40 1 11 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 15 43
M  V30 46 1 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 21 49
M  V30 52 1 21 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 27 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 30 60
M  V30 63 1 31 61
M  V30 64 1 32 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 11 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
40466957

>  <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O

>  <DRUGBANK_ID>
DB00881

$$$$
DB00843
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 1.5938 -0.5576 2.4713 0
M  V30 2 C 0.8009 0.3477 2.2806 0
M  V30 3 C 0.4375 1.3325 3.2898 0
M  V30 4 C 0.0118 0.6155 1.0099 0 CFG=1
M  V30 5 C -0.4157 2.2588 2.7102 0
M  V30 6 C 0.8308 1.3881 4.6142 0
M  V30 7 C -0.6386 1.9969 1.2533 0
M  V30 8 C 0.9146 0.5557 -0.2257 0
M  V30 9 C -0.9149 3.3061 3.4694 0
M  V30 10 C 0.3319 2.4348 5.3947 0
M  V30 11 C 0.2037 0.8518 -1.5655 0
M  V30 12 C -0.546 3.3973 4.8215 0
M  V30 13 O 0.6322 2.6159 6.7235 0
M  V30 14 C 1.2112 0.8717 -2.7269 0
M  V30 15 C -0.9133 -0.144 -1.9071 0
M  V30 16 O -0.9782 4.3873 5.6716 0
M  V30 17 C 1.5133 1.6815 7.3316 0
M  V30 18 C 1.6867 -0.5294 -3.1212 0
M  V30 19 C -0.3738 -1.5195 -2.3091 0
M  V30 20 C -1.8737 5.3603 5.1538 0
M  V30 21 N 0.5545 -1.4091 -3.4453 0
M  V30 22 C 1.0525 -2.7343 -3.8616 0
M  V30 23 C -0.0122 -3.6135 -4.4843 0
M  V30 24 C -0.2758 -4.8904 -3.9681 0
M  V30 25 C -0.735 -3.1732 -5.6034 0
M  V30 26 C -1.2467 -5.7047 -4.5546 0
M  V30 27 C -1.7054 -3.9881 -6.1881 0
M  V30 28 C -1.9608 -5.2535 -5.6634 0
M  V30 29 H -0.7664 -0.1556 0.9648 0
M  V30 30 H 1.5 0.6269 4.9959 0
M  V30 31 H -0.1583 2.7871 0.6665 0
M  V30 32 H -1.7063 1.9692 1.0124 0
M  V30 33 H 1.7366 1.2733 -0.0962 0
M  V30 34 H 1.3939 -0.4297 -0.26 0
M  V30 35 H -1.571 4.03 3.0003 0
M  V30 36 H -0.2411 1.8522 -1.4987 0
M  V30 37 H 2.0755 1.4967 -2.4725 0
M  V30 38 H 0.7361 1.3418 -3.5986 0
M  V30 39 H -1.6183 -0.2503 -1.0766 0
M  V30 40 H -1.4984 0.2606 -2.7446 0
M  V30 41 H 1.0869 0.6731 7.3223 0
M  V30 42 H 1.644 1.977 8.3771 0
M  V30 43 H 2.499 1.7002 6.8554 0
M  V30 44 H 2.3342 -0.4254 -4.0007 0
M  V30 45 H 2.3023 -0.9591 -2.3211 0
M  V30 46 H -1.2367 -2.1387 -2.5805 0
M  V30 47 H 0.1087 -2.0019 -1.45 0
M  V30 48 H -1.4052 5.9407 4.3523 0
M  V30 49 H -2.1204 6.053 5.9643 0
M  V30 50 H -2.8073 4.8987 4.8159 0
M  V30 51 H 1.8337 -2.6151 -4.6246 0
M  V30 52 H 1.5266 -3.2482 -3.0147 0
M  V30 53 H 0.272 -5.2584 -3.1039 0
M  V30 54 H -0.5449 -2.1837 -6.0145 0
M  V30 55 H -1.4458 -6.6919 -4.1461 0
M  V30 56 H -2.2618 -3.6333 -7.0513 0
M  V30 57 H -2.7166 -5.8878 -6.1186 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 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 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 5 7
M  V30 29 1 10 12
M  V30 30 1 19 21
M  V30 31 1 27 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 11 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 18 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 20 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 22 51
M  V30 55 1 22 52
M  V30 56 1 24 53
M  V30 57 1 25 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 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>
3152

>  <SMILES>
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

>  <DRUGBANK_ID>
DB00843

$$$$
DB00294
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5773 -4.8365 3.4644 0
M  V30 2 C 1.9454 -3.8704 3.0453 0
M  V30 3 C 2.6701 -2.7268 2.4453 0
M  V30 4 C 0.452 -3.753 3.1944 0
M  V30 5 C 2.0135 -1.6607 1.9538 0
M  V30 6 C -0.1318 -2.9792 2.0232 0
M  V30 7 C 0.4908 -1.5671 1.8769 0 CFG=2
M  V30 8 C 2.7894 -0.4585 1.4877 0
M  V30 9 C -0.0182 -0.9004 0.552 0 CFG=1
M  V30 10 C 2.3328 -0.0046 0.1104 0
M  V30 11 C -1.5121 -0.5172 0.487 0
M  V30 12 C 0.8406 0.3407 0.1264 0 CFG=1
M  V30 13 C -2.389 -0.5649 1.5049 0
M  V30 14 C -1.9634 0.0281 -0.8702 0
M  V30 15 C 0.358 0.8075 -1.2575 0 CFG=1
M  V30 16 C -1.1184 1.2791 -1.2543 0 CFG=1
M  V30 17 C 1.1211 1.8858 -2.0134 0
M  V30 18 C -1.2595 1.7741 -2.7296 0 CFG=2
M  V30 19 C -1.5012 2.4026 -0.2115 0
M  V30 20 C 0.1151 2.4225 -3.0466 0
M  V30 21 O -2.2874 2.7438 -2.8748 0
M  V30 22 C -1.5292 0.6923 -3.7044 0
M  V30 23 C -0.8127 3.7585 -0.2445 0
M  V30 24 C -1.7536 -0.1717 -4.5085 0
M  V30 25 H 3.7519 -2.7865 2.4916 0
M  V30 26 H 0.0225 -4.7603 3.2148 0
M  V30 27 H 0.2309 -3.2602 4.1471 0
M  V30 28 H 0.042 -3.5524 1.1019 0
M  V30 29 H -1.2163 -2.9263 2.1518 0
M  V30 30 H 0.1795 -0.9464 2.7281 0
M  V30 31 H 3.8657 -0.6663 1.454 0
M  V30 32 H 2.6494 0.3543 2.2115 0
M  V30 33 H 0.1215 -1.6607 -0.2333 0
M  V30 34 H 2.9211 0.8735 -0.1797 0
M  V30 35 H 2.5362 -0.7868 -0.6319 0
M  V30 36 H 0.6972 1.1462 0.8579 0
M  V30 37 H -2.1227 -0.8877 2.5044 0
M  V30 38 H -3.4215 -0.2514 1.3732 0
M  V30 39 H -1.8443 -0.7852 -1.5954 0
M  V30 40 H -3.0305 0.2838 -0.8692 0
M  V30 41 H 0.4293 -0.0812 -1.9075 0
M  V30 42 H 2.0031 1.4708 -2.514 0
M  V30 43 H 1.4803 2.6838 -1.3603 0
M  V30 44 H -2.5803 2.5897 -0.3045 0
M  V30 45 H -1.3698 2.0323 0.8107 0
M  V30 46 H 0.4588 2.1771 -4.0594 0
M  V30 47 H 0.0773 3.5162 -3.0046 0
M  V30 48 H -3.135 2.2735 -2.8022 0
M  V30 49 H -1.2665 4.4101 0.5114 0
M  V30 50 H -0.9281 4.2674 -1.2022 0
M  V30 51 H 0.2455 3.6826 0.0108 0
M  V30 52 H -1.9505 -0.9338 -5.2271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 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 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 3 22 24
M  V30 24 1 6 7
M  V30 25 1 10 12
M  V30 26 1 15 16
M  V30 27 1 18 20
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 23 51
M  V30 55 1 24 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6917715

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

>  <DRUGBANK_ID>
DB00294

$$$$
DB00317
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 Cl 2.6563 -7.6616 -1.4482 0
M  V30 2 C 2.1843 -6.4297 -2.5555 0
M  V30 3 C 2.5297 -6.5133 -3.8997 0
M  V30 4 C 1.4498 -5.3351 -2.0899 0
M  V30 5 F 3.2357 -7.5538 -4.3655 0
M  V30 6 C 2.1521 -5.5103 -4.7825 0
M  V30 7 C 1.0425 -4.3163 -2.9671 0
M  V30 8 C 1.4173 -4.4163 -4.3145 0
M  V30 9 N 0.3274 -3.2196 -2.4526 0
M  V30 10 C -0.4389 -2.2326 -3.1139 0
M  V30 11 N -0.9729 -2.528 -4.3128 0
M  V30 12 C -0.6252 -0.974 -2.5037 0
M  V30 13 C -1.7232 -1.5864 -4.8887 0
M  V30 14 C -1.4342 -0.0764 -3.2117 0
M  V30 15 C -0.0539 -0.5665 -1.2692 0
M  V30 16 N -1.9864 -0.3751 -4.3899 0
M  V30 17 C -1.6762 1.1822 -2.6764 0
M  V30 18 C -0.3065 0.7009 -0.7423 0
M  V30 19 C -1.1286 1.5867 -1.4546 0
M  V30 20 O 0.2115 1.1727 0.4345 0
M  V30 21 O -1.3377 2.8136 -0.8752 0
M  V30 22 C 0.89 0.257 1.2902 0
M  V30 23 C -2.128 3.7549 -1.5889 0
M  V30 24 C 1.2445 0.9774 2.5906 0
M  V30 25 C -0.0113 1.4719 3.3228 0
M  V30 26 N 0.2958 2.0088 4.6602 0
M  V30 27 C 1.0074 3.308 4.6201 0
M  V30 28 C -0.9408 2.1995 5.4555 0
M  V30 29 C 0.1281 4.4985 4.1977 0
M  V30 30 C -1.7916 3.4037 5.0157 0
M  V30 31 O -1.0286 4.6161 5.0358 0
M  V30 32 H 1.1907 -5.2844 -1.0356 0
M  V30 33 H 2.4321 -5.5794 -5.8289 0
M  V30 34 H 1.1472 -3.6366 -5.0226 0
M  V30 35 H 0.0975 -3.2886 -1.4701 0
M  V30 36 H -2.1619 -1.8279 -5.8507 0
M  V30 37 H 0.6094 -1.2491 -0.75 0
M  V30 38 H -2.3128 1.8462 -3.2531 0
M  V30 39 H 1.8167 -0.0805 0.8119 0
M  V30 40 H 0.2526 -0.6075 1.5118 0
M  V30 41 H -1.6728 4.003 -2.5533 0
M  V30 42 H -2.1708 4.6733 -0.9955 0
M  V30 43 H -3.1537 3.3929 -1.7151 0
M  V30 44 H 1.8114 0.2942 3.2339 0
M  V30 45 H 1.8926 1.827 2.3488 0
M  V30 46 H -0.5486 2.2 2.7052 0
M  V30 47 H -0.6787 0.6079 3.4396 0
M  V30 48 H 1.3771 3.5015 5.636 0
M  V30 49 H 1.8997 3.2571 3.9888 0
M  V30 50 H -0.6361 2.354 6.4989 0
M  V30 51 H -1.5474 1.2862 5.4502 0
M  V30 52 H -0.1894 4.4207 3.152 0
M  V30 53 H 0.6985 5.4277 4.2973 0
M  V30 54 H -2.6294 3.5329 5.7087 0
M  V30 55 H -2.2138 3.2591 4.0149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 7 8
M  V30 32 1 14 16
M  V30 33 2 18 19
M  V30 34 1 30 31
M  V30 35 1 4 32
M  V30 36 1 6 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 13 36
M  V30 40 1 15 37
M  V30 41 1 17 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 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 25 46
M  V30 50 1 25 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 29 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 58 1 30 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
123631

>  <SMILES>
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

>  <DRUGBANK_ID>
DB00317

$$$$
DB00826
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 94 97 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1133 7.6533 -3.3427 0
M  V30 2 C 1.5887 6.5539 -3.5822 0
M  V30 3 O 2.8483 6.1472 -3.3064 0
M  V30 4 C 0.7682 5.4498 -4.1189 0
M  V30 5 C 3.5986 6.99 -2.4089 0 CFG=1
M  V30 6 C 1.2064 4.2003 -4.3455 0
M  V30 7 C 4.6063 6.0991 -1.6562 0
M  V30 8 C 4.3293 8.0557 -3.221 0
M  V30 9 C 0.3497 3.0669 -4.7149 0 CFG=1
M  V30 10 C 4.0596 4.9571 -0.8274 0
M  V30 11 O 0.8356 1.737 -4.9675 0
M  V30 12 C 0.2485 1.9585 -3.6854 0 CFG=2
M  V30 13 C 2.7736 4.6866 -0.551 0
M  V30 14 C -1.0671 1.3101 -3.4221 0
M  V30 15 C 2.3648 3.4923 0.1549 0
M  V30 16 C -1.0263 -0.2185 -3.3095 0 CFG=2
M  V30 17 C 1.0805 3.1352 0.313 0
M  V30 18 O -2.3348 -0.6246 -2.8948 0
M  V30 19 C 0.075 -0.7406 -2.3679 0
M  V30 20 C 0.6998 1.8854 0.9337 0
M  V30 21 C -0.1527 -2.1306 -1.7465 0 CFG=2
M  V30 22 C -0.5622 1.4311 0.982 0
M  V30 23 O -1.299 -2.0009 -0.9063 0
M  V30 24 O 1.0004 -2.391 -0.9498 0
M  V30 25 C -0.3814 -3.2232 -2.791 0
M  V30 26 C -0.8786 0.1262 1.5189 0
M  V30 27 C -1.6773 -3.1794 -0.1897 0 CFG=2
M  V30 28 C -0.8614 -4.524 -2.1445 0 CFG=1
M  V30 29 C -2.0927 -0.4442 1.4401 0
M  V30 30 C -2.0492 -4.2739 -1.1999 0 CFG=1
M  V30 31 C -2.8438 -2.7715 0.7376 0
M  V30 32 O -1.2273 -5.4179 -3.1983 0
M  V30 33 C -2.44 -1.8425 1.9107 0 CFG=1
M  V30 34 C -2.381 -5.563 -0.4951 0
M  V30 35 O -1.3357 -2.3771 2.6449 0
M  V30 36 O -1.5943 -6.4374 -0.1725 0
M  V30 37 O -3.6951 -5.7018 -0.2382 0
M  V30 38 C -1.6635 -3.4496 3.5321 0 CFG=2
M  V30 39 O -2.5133 -3.0568 4.6041 0
M  V30 40 C -0.3554 -4.1367 3.9879 0 CFG=1
M  V30 41 C -1.8929 -2.2983 5.6491 0 CFG=1
M  V30 42 O 0.5358 -4.2919 2.8636 0
M  V30 43 C 0.3748 -3.3953 5.1273 0 CFG=2
M  V30 44 C -0.6377 -2.9924 6.2136 0 CFG=2
M  V30 45 C -1.6784 -0.8402 5.2569 0
M  V30 46 N 1.2067 -2.2702 4.648 0
M  V30 47 O -1.0258 -4.1998 6.897 0
M  V30 48 H -0.2774 5.7066 -4.252 0
M  V30 49 H 2.933 7.471 -1.6804 0
M  V30 50 H 2.2584 3.9628 -4.1947 0
M  V30 51 H 5.224 6.7243 -1.0 0
M  V30 52 H 5.2814 5.6449 -2.394 0
M  V30 53 H 3.6184 8.6929 -3.757 0
M  V30 54 H 4.944 8.692 -2.577 0
M  V30 55 H 4.9723 7.5969 -3.9801 0
M  V30 56 H -0.5439 3.3422 -5.2676 0
M  V30 57 H 4.8276 4.2729 -0.4671 0
M  V30 58 H 0.9054 1.9662 -2.8245 0
M  V30 59 H 1.9804 5.3446 -0.8944 0
M  V30 60 H -1.7975 1.5805 -4.1962 0
M  V30 61 H -1.4764 1.7298 -2.4932 0
M  V30 62 H 3.1565 2.8424 0.5233 0
M  V30 63 H -0.8632 -0.6436 -4.3065 0
M  V30 64 H 0.2822 3.7663 -0.071 0
M  V30 65 H -2.2956 -0.7925 -1.9305 0
M  V30 66 H 0.1776 -0.0313 -1.5363 0
M  V30 67 H 1.041 -0.7157 -2.889 0
M  V30 68 H 1.5054 1.2706 1.3328 0
M  V30 69 H -1.378 2.016 0.5652 0
M  V30 70 H 1.225 -3.3318 -0.9979 0
M  V30 71 H -1.1408 -2.9182 -3.5208 0
M  V30 72 H 0.535 -3.4166 -3.362 0
M  V30 73 H -0.0562 -0.4339 1.9621 0
M  V30 74 H -0.8356 -3.5171 0.4264 0
M  V30 75 H -0.0232 -4.9855 -1.6078 0
M  V30 76 H -2.9102 0.102 0.9757 0
M  V30 77 H -2.9127 -3.9746 -1.8086 0
M  V30 78 H -3.6273 -2.2785 0.1469 0
M  V30 79 H -3.2949 -3.6679 1.1713 0
M  V30 80 H -1.1945 -6.3255 -2.8417 0
M  V30 81 H -3.3008 -1.7335 2.5828 0
M  V30 82 H -3.7785 -6.5824 0.1863 0
M  V30 83 H -2.2126 -4.1996 2.9538 0
M  V30 84 H -0.603 -5.1424 4.3494 0
M  V30 85 H -2.6448 -2.2852 6.4485 0
M  V30 86 H 0.5425 -3.3986 2.4577 0
M  V30 87 H 1.085 -4.1129 5.5608 0
M  V30 88 H -0.1571 -2.3574 6.9672 0
M  V30 89 H -0.9241 -0.7164 4.4794 0
M  V30 90 H -1.3639 -0.2491 6.123 0
M  V30 91 H -2.6079 -0.4124 4.8662 0
M  V30 92 H 1.7741 -1.9227 5.4214 0
M  V30 93 H 1.8757 -2.6499 3.9738 0
M  V30 94 H -1.732 -3.972 7.5269 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 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 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 41 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 11 12
M  V30 48 1 28 30
M  V30 49 1 31 33
M  V30 50 1 43 44
M  V30 51 1 4 48
M  V30 52 1 5 49
M  V30 53 1 6 50
M  V30 54 1 7 51
M  V30 55 1 7 52
M  V30 56 1 8 53
M  V30 57 1 8 54
M  V30 58 1 8 55
M  V30 59 1 9 56
M  V30 60 1 10 57
M  V30 61 1 12 58
M  V30 62 1 13 59
M  V30 63 1 14 60
M  V30 64 1 14 61
M  V30 65 1 15 62
M  V30 66 1 16 63
M  V30 67 1 17 64
M  V30 68 1 18 65
M  V30 69 1 19 66
M  V30 70 1 19 67
M  V30 71 1 20 68
M  V30 72 1 22 69
M  V30 73 1 24 70
M  V30 74 1 25 71
M  V30 75 1 25 72
M  V30 76 1 26 73
M  V30 77 1 27 74
M  V30 78 1 28 75
M  V30 79 1 29 76
M  V30 80 1 30 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 37 82
M  V30 86 1 38 83
M  V30 87 1 40 84
M  V30 88 1 41 85
M  V30 89 1 42 86
M  V30 90 1 43 87
M  V30 91 1 44 88
M  V30 92 1 45 89
M  V30 93 1 45 90
M  V30 94 1 45 91
M  V30 95 1 46 92
M  V30 96 1 46 93
M  V30 97 1 47 94
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 5 9 12 16 21 27 28 30 33 38 40 41 43 44)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284447

>  <SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3

>  <DRUGBANK_ID>
DB00826

$$$$
DB00827
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8309 0.5657 1.7787 0
M  V30 2 C 1.9961 0.5357 0.8865 0
M  V30 3 C 2.3618 0.9799 -0.4893 0
M  V30 4 C 0.6241 0.0767 1.0982 0
M  V30 5 N 1.4957 1.0095 -1.461 0
M  V30 6 C 3.7734 1.4104 -0.8092 0
M  V30 7 C -0.2546 0.1358 -0.0068 0
M  V30 8 C 0.24 -0.3935 2.3637 0
M  V30 9 N 0.1997 0.6274 -1.2406 0
M  V30 10 O 4.6504 0.6598 -1.1853 0
M  V30 11 O 3.9451 2.7282 -0.652 0
M  V30 12 C -1.5729 -0.3081 0.2035 0
M  V30 13 C -1.0588 -0.8125 2.5053 0
M  V30 14 C -0.6646 0.6929 -2.4275 0
M  V30 15 C -1.9399 -0.7713 1.4546 0
M  V30 16 O -1.6235 -1.2999 3.64 0
M  V30 17 C -0.6917 -0.6427 -3.1548 0
M  V30 18 O -3.1744 -1.2296 1.7963 0
M  V30 19 C -2.967 -1.5644 3.1852 0
M  V30 20 H 0.9349 -0.4273 3.196 0
M  V30 21 H 4.8824 2.8806 -0.8914 0
M  V30 22 H -2.3207 -0.3068 -0.58 0
M  V30 23 H -0.276 1.4545 -3.1162 0
M  V30 24 H -1.6771 1.025 -2.1736 0
M  V30 25 H -1.1015 -1.4381 -2.525 0
M  V30 26 H 0.3165 -0.9442 -3.4576 0
M  V30 27 H -1.31 -0.5706 -4.055 0
M  V30 28 H -3.182 -2.6299 3.3252 0
M  V30 29 H -3.6658 -0.9803 3.795 0
M  V30 END ATOM
M  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 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 7 9
M  V30 20 1 13 15
M  V30 21 1 18 19
M  V30 22 1 8 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 17 25
M  V30 28 1 17 26
M  V30 29 1 17 27
M  V30 30 1 19 28
M  V30 31 1 19 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2762

>  <SMILES>
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12

>  <DRUGBANK_ID>
DB00827

$$$$
DB00421
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 S -1.143 0.4081 -2.5322 0
M  V30 2 C -1.9534 1.5348 -3.6165 0
M  V30 3 C -0.4785 1.5835 -1.2698 0 CFG=1
M  V30 4 O -2.1085 2.7171 -3.3401 0
M  V30 5 C -2.4386 0.9128 -4.894 0
M  V30 6 C -0.0791 0.8705 0.0613 0 CFG=2
M  V30 7 C 0.7226 2.3684 -1.8414 0
M  V30 8 C 1.2341 0.0074 -0.0691 0 CFG=1
M  V30 9 C -1.1996 0.0122 0.6789 0 CFG=1
M  V30 10 C 1.9305 1.4651 -1.9655 0
M  V30 11 C 2.4313 0.8484 -0.6546 0 CFG=2
M  V30 12 C 1.5782 -0.7232 1.2565 0
M  V30 13 C -0.8375 -0.5672 2.065 0 CFG=2
M  V30 14 C -2.556 0.6721 0.9119 0
M  V30 15 C 2.4056 1.1473 -3.1834 0
M  V30 16 C 3.7105 -3.0E-4 -0.919 0
M  V30 17 C 2.8806 1.9679 0.3209 0
M  V30 18 C 0.389 -1.4739 1.8801 0
M  V30 19 C -2.1947 -1.2472 2.4442 0 CFG=2
M  V30 20 C -0.4963 0.5168 3.1292 0
M  V30 21 C -3.2466 -0.2139 1.9622 0
M  V30 22 C 3.3672 0.0348 -3.3626 0
M  V30 23 C 3.6329 -0.8523 -2.1739 0
M  V30 24 O -2.3168 -1.4403 3.8582 0
M  V30 25 C -2.4683 -2.6343 1.8695 0
M  V30 26 O 3.8393 -0.1871 -4.4741 0
M  V30 27 C -2.1037 -2.7485 4.178 0
M  V30 28 C -1.9514 -3.5702 2.9373 0
M  V30 29 O -2.0287 -3.1724 5.3194 0
M  V30 30 H -1.2782 2.2951 -1.0338 0
M  V30 31 H -1.5978 0.4956 -5.4549 0
M  V30 32 H -3.1752 0.1337 -4.6795 0
M  V30 33 H -2.9168 1.6803 -5.5102 0
M  V30 34 H 0.1236 1.6846 0.7662 0
M  V30 35 H 0.9605 3.2103 -1.1808 0
M  V30 36 H 0.4698 2.8279 -2.8045 0
M  V30 37 H 1.0138 -0.7924 -0.7915 0
M  V30 38 H -1.3723 -0.8343 -4.0E-4 0
M  V30 39 H 1.9841 -0.0196 1.9893 0
M  V30 40 H 2.3658 -1.463 1.0769 0
M  V30 41 H -3.1492 0.7281 -0.0061 0
M  V30 42 H -2.445 1.6938 1.2928 0
M  V30 43 H 2.0312 1.5892 -4.1002 0
M  V30 44 H 4.5702 0.6762 -1.0387 0
M  V30 45 H 3.9598 -0.6302 -0.0597 0
M  V30 46 H 2.0547 2.5803 0.6912 0
M  V30 47 H 3.5872 2.6511 -0.1668 0
M  V30 48 H 3.391 1.5521 1.1966 0
M  V30 49 H 0.1541 -2.3167 1.2203 0
M  V30 50 H 0.6969 -1.9039 2.8406 0
M  V30 51 H -1.3413 1.1803 3.3389 0
M  V30 52 H -0.2135 0.0463 4.0783 0
M  V30 53 H 0.3387 1.158 2.8369 0
M  V30 54 H -3.6121 0.403 2.7919 0
M  V30 55 H -4.1291 -0.6949 1.5259 0
M  V30 56 H 4.5904 -1.3618 -2.3267 0
M  V30 57 H 2.8456 -1.6096 -2.1084 0
M  V30 58 H -2.0322 -2.8239 0.8858 0
M  V30 59 H -3.5489 -2.8041 1.7733 0
M  V30 60 H -0.8988 -3.8249 2.7969 0
M  V30 61 H -2.5562 -4.4784 2.9961 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 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 2 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 10 11
M  V30 30 1 13 18
M  V30 31 1 19 21
M  V30 32 1 22 23
M  V30 33 1 27 28
M  V30 34 1 3 30
M  V30 35 1 5 31
M  V30 36 1 5 32
M  V30 37 1 5 33
M  V30 38 1 6 34
M  V30 39 1 7 35
M  V30 40 1 7 36
M  V30 41 1 8 37
M  V30 42 1 9 38
M  V30 43 1 12 39
M  V30 44 1 12 40
M  V30 45 1 14 41
M  V30 46 1 14 42
M  V30 47 1 15 43
M  V30 48 1 16 44
M  V30 49 1 16 45
M  V30 50 1 17 46
M  V30 51 1 17 47
M  V30 52 1 17 48
M  V30 53 1 18 49
M  V30 54 1 18 50
M  V30 55 1 20 51
M  V30 56 1 20 52
M  V30 57 1 20 53
M  V30 58 1 21 54
M  V30 59 1 21 55
M  V30 60 1 23 56
M  V30 61 1 23 57
M  V30 62 1 25 58
M  V30 63 1 25 59
M  V30 64 1 28 60
M  V30 65 1 28 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 6 8 9 11 13 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5833

>  <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O

>  <DRUGBANK_ID>
DB00421

$$$$
DB00307
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 5.486 -5.486 -1.8261 0
M  V30 2 C 5.034 -4.3812 -2.0644 0
M  V30 3 O 5.7331 -3.4807 -2.7778 0
M  V30 4 C 3.71 -3.8725 -1.6322 0
M  V30 5 C 2.8856 -4.7187 -0.8831 0
M  V30 6 C 3.2704 -2.5822 -1.9445 0
M  V30 7 C 1.6289 -4.2787 -0.4538 0
M  V30 8 C 2.0127 -2.1459 -1.5128 0
M  V30 9 C 1.172 -2.9903 -0.7719 0
M  V30 10 C -0.1471 -2.492 -0.3045 0
M  V30 11 C -0.3728 -1.1262 0.2354 0
M  V30 12 C -1.2275 -3.2918 -0.3882 0
M  V30 13 C 0.125 -0.7252 1.4805 0
M  V30 14 C -1.0955 -0.2036 -0.5396 0
M  V30 15 C -0.0848 0.5998 1.8958 0
M  V30 16 C 0.9067 -1.6546 2.3681 0
M  V30 17 C -1.3398 1.1217 -0.1161 0
M  V30 18 C -0.792 1.543 1.1151 0
M  V30 19 C -2.1462 2.0596 -1.0241 0
M  V30 20 C -0.9712 2.9714 1.6492 0
M  V30 21 C -2.5913 3.3343 -0.2735 0
M  V30 22 C -3.4382 1.386 -1.5452 0
M  V30 23 C -1.2739 2.4431 -2.2401 0
M  V30 24 C -1.4617 3.9351 0.5457 0
M  V30 25 C 0.3575 3.559 2.1819 0
M  V30 26 C -1.9892 2.9415 2.8108 0
M  V30 27 H 6.5682 -3.9478 -2.9898 0
M  V30 28 H 3.2186 -5.7222 -0.6249 0
M  V30 29 H 3.8961 -1.9047 -2.5203 0
M  V30 30 H 1.0165 -4.9493 0.1449 0
M  V30 31 H 1.694 -1.1361 -1.7651 0
M  V30 32 H -1.1772 -4.2954 -0.7978 0
M  V30 33 H -2.2078 -2.96 -0.0559 0
M  V30 34 H -1.4622 -0.5344 -1.5098 0
M  V30 35 H 0.3118 0.8976 2.8647 0
M  V30 36 H 0.4084 -2.6256 2.4544 0
M  V30 37 H 1.9176 -1.7943 1.9733 0
M  V30 38 H 0.9942 -1.2546 3.3842 0
M  V30 39 H -3.4385 3.1114 0.3874 0
M  V30 40 H -2.9589 4.0841 -0.986 0
M  V30 41 H -3.2328 0.551 -2.2231 0
M  V30 42 H -4.0542 2.1006 -2.1043 0
M  V30 43 H -4.0441 0.9981 -0.7176 0
M  V30 44 H -1.7876 3.1678 -2.8821 0
M  V30 45 H -0.3173 2.8822 -1.9366 0
M  V30 46 H -1.0401 1.5693 -2.8597 0
M  V30 47 H -0.6334 4.2028 -0.1223 0
M  V30 48 H -1.8016 4.879 0.9915 0
M  V30 49 H 0.2361 4.6131 2.4591 0
M  V30 50 H 0.7185 3.0395 3.0757 0
M  V30 51 H 1.1478 3.5014 1.4241 0
M  V30 52 H -2.9411 2.4899 2.5106 0
M  V30 53 H -1.6144 2.3579 3.66 0
M  V30 54 H -2.1984 3.9523 3.1793 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 10 12
M  V30 12 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 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 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 8 9
M  V30 27 1 17 18
M  V30 28 1 21 24
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 16 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 23 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 25 51
M  V30 54 1 26 52
M  V30 55 1 26 53
M  V30 56 1 26 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
82146

>  <SMILES>
CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C

>  <DRUGBANK_ID>
DB00307

$$$$
DB00834
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5653 5.6987 -2.1642 0
M  V30 2 C -2.1857 4.6252 -1.7048 0
M  V30 3 C -3.1452 3.5145 -1.5425 0
M  V30 4 C -0.7974 4.4098 -1.1764 0
M  V30 5 C -2.728 2.2788 -1.219 0
M  V30 6 C -0.3253 3.0054 -1.5149 0
M  V30 7 C -1.3092 1.8996 -1.1535 0
M  V30 8 C -3.7588 1.2409 -0.8601 0
M  V30 9 C -0.9193 0.6381 -0.8161 0
M  V30 10 C -3.3071 -0.1524 -1.2459 0
M  V30 11 C 0.5724 0.2586 -0.6379 0 CFG=1
M  V30 12 C -1.9519 -0.4844 -0.5982 0 CFG=1
M  V30 13 C 1.1763 0.6724 0.7082 0
M  V30 14 C 0.9415 -1.2009 -1.0366 0
M  V30 15 C -1.4497 -1.8185 -1.1672 0 CFG=1
M  V30 16 C 2.5687 0.7203 0.8499 0
M  V30 17 C 0.4132 1.0469 1.817 0
M  V30 18 C -0.0873 -2.258 -0.6049 0 CFG=1
M  V30 19 C -2.3314 -3.0537 -0.9719 0
M  V30 20 C 3.167 1.1085 2.0591 0
M  V30 21 C 1.0224 1.4336 3.0224 0
M  V30 22 C 0.0507 -3.6712 -1.2563 0 CFG=2
M  V30 23 C -0.0637 -2.4095 0.9401 0
M  V30 24 C -1.379 -4.2542 -1.1323 0
M  V30 25 C 2.4156 1.4754 3.1854 0
M  V30 26 O 0.9643 -4.4964 -0.5474 0
M  V30 27 C 0.4666 -3.652 -2.6756 0
M  V30 28 N 3.0111 1.8583 4.3817 0
M  V30 29 C 0.8079 -3.6496 -3.8279 0
M  V30 30 C 4.4605 1.8854 4.5272 0
M  V30 31 C 2.2065 2.2355 5.5365 0
M  V30 32 C 1.2196 -3.6508 -5.2316 0
M  V30 33 H -4.1919 3.7856 -1.6174 0
M  V30 34 H -0.8077 4.5768 -0.0933 0
M  V30 35 H -0.1243 5.1442 -1.6317 0
M  V30 36 H 0.6431 2.8745 -1.0248 0
M  V30 37 H -0.1462 2.9449 -2.5971 0
M  V30 38 H -3.9356 1.279 0.2229 0
M  V30 39 H -4.7187 1.4519 -1.3477 0
M  V30 40 H -4.0668 -0.8755 -0.926 0
M  V30 41 H -3.2397 -0.2254 -2.3399 0
M  V30 42 H 1.1272 0.8577 -1.3752 0
M  V30 43 H -2.1161 -0.581 0.4819 0
M  V30 44 H 1.0194 -1.1991 -2.1319 0
M  V30 45 H 1.9385 -1.4829 -0.6772 0
M  V30 46 H -1.3505 -1.6772 -2.2561 0
M  V30 47 H 3.2156 0.4614 0.0144 0
M  V30 48 H -0.6728 1.0464 1.7772 0
M  V30 49 H -3.1421 -3.0936 -1.7069 0
M  V30 50 H -2.7878 -3.0656 0.0244 0
M  V30 51 H 4.2524 1.1173 2.0888 0
M  V30 52 H 0.3599 1.7054 3.8391 0
M  V30 53 H -0.4169 -1.5208 1.4622 0
M  V30 54 H 0.9541 -2.6115 1.2932 0
M  V30 55 H -0.6932 -3.2346 1.2891 0
M  V30 56 H -1.6625 -4.8514 -2.0074 0
M  V30 57 H -1.4698 -4.9173 -0.2633 0
M  V30 58 H 1.8537 -4.1465 -0.7246 0
M  V30 59 H 4.8872 0.8889 4.3687 0
M  V30 60 H 4.7662 2.2047 5.5296 0
M  V30 61 H 4.9105 2.5908 3.8199 0
M  V30 62 H 1.5783 3.1036 5.3079 0
M  V30 63 H 2.8269 2.5124 6.3958 0
M  V30 64 H 1.5724 1.4023 5.8591 0
M  V30 65 H 2.0758 -4.3143 -5.3852 0
M  V30 66 H 1.5069 -2.6451 -5.553 0
M  V30 67 H 0.4042 -3.9933 -5.8758 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 3 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 6 7
M  V30 33 1 10 12
M  V30 34 1 15 18
M  V30 35 1 21 25
M  V30 36 1 22 24
M  V30 37 1 3 33
M  V30 38 1 4 34
M  V30 39 1 4 35
M  V30 40 1 6 36
M  V30 41 1 6 37
M  V30 42 1 8 38
M  V30 43 1 8 39
M  V30 44 1 10 40
M  V30 45 1 10 41
M  V30 46 1 11 42
M  V30 47 1 12 43
M  V30 48 1 14 44
M  V30 49 1 14 45
M  V30 50 1 15 46
M  V30 51 1 16 47
M  V30 52 1 17 48
M  V30 53 1 19 49
M  V30 54 1 19 50
M  V30 55 1 20 51
M  V30 56 1 21 52
M  V30 57 1 23 53
M  V30 58 1 23 54
M  V30 59 1 23 55
M  V30 60 1 24 56
M  V30 61 1 24 57
M  V30 62 1 26 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 30 61
M  V30 66 1 31 62
M  V30 67 1 31 63
M  V30 68 1 31 64
M  V30 69 1 32 65
M  V30 70 1 32 66
M  V30 71 1 32 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
55245

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

>  <DRUGBANK_ID>
DB00834

$$$$
DB00622
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 2.1469 -3.6599 3.2615 0
M  V30 2 N 2.6431 -2.8487 2.4662 0 CHG=1
M  V30 3 O 3.7644 -2.3368 2.594 0 CHG=-1
M  V30 4 C 1.8484 -2.4731 1.2902 0
M  V30 5 C 2.3171 -1.4748 0.4246 0
M  V30 6 C 0.631 -3.1193 1.0426 0
M  V30 7 C 1.5598 -1.1113 -0.7038 0
M  V30 8 C -0.1161 -2.7677 -0.0809 0
M  V30 9 C 0.3454 -1.775 -0.9482 0
M  V30 10 C 2.0431 -0.0206 -1.6699 0 CFG=1
M  V30 11 C 2.2503 1.3048 -0.9409 0
M  V30 12 C 3.2798 -0.4834 -2.4308 0
M  V30 13 C 3.4539 1.9214 -0.9279 0
M  V30 14 C 1.0939 1.8515 -0.1965 0
M  V30 15 C 4.4425 0.2041 -2.3799 0
M  V30 16 C 3.0816 -1.6993 -3.2468 0
M  V30 17 N 4.5181 1.3568 -1.614 0
M  V30 18 C 3.7392 3.2313 -0.2372 0
M  V30 19 O 1.1516 2.3014 0.9369 0
M  V30 20 O -0.0238 1.7503 -0.9576 0
M  V30 21 C 5.6872 -0.1539 -3.1505 0
M  V30 22 O 2.1297 -1.8555 -3.9962 0
M  V30 23 O 4.0446 -2.6131 -2.9701 0
M  V30 24 C -1.2367 2.2103 -0.3312 0
M  V30 25 C 3.8829 -3.8502 -3.6635 0
M  V30 26 C -1.7967 1.1315 0.6115 0
M  V30 27 N -3.1438 1.4246 1.1389 0
M  V30 28 C -3.6703 0.2266 1.8273 0
M  V30 29 C -3.111 2.5697 2.0578 0
M  V30 30 C -5.1446 0.3175 2.1638 0
M  V30 31 C -5.5892 0.1268 3.4801 0
M  V30 32 C -6.0919 0.5657 1.1588 0
M  V30 33 C -6.9504 0.1921 3.7845 0
M  V30 34 C -7.4519 0.6311 1.465 0
M  V30 35 C -7.8806 0.4443 2.7776 0
M  V30 36 H 3.2659 -0.9755 0.6206 0
M  V30 37 H 0.2574 -3.8966 1.706 0
M  V30 38 H -1.0591 -3.2701 -0.2865 0
M  V30 39 H -0.2512 -1.5233 -1.8251 0
M  V30 40 H 1.2636 0.1547 -2.4256 0
M  V30 41 H 5.4107 1.844 -1.5809 0
M  V30 42 H 2.8442 3.8427 -0.0936 0
M  V30 43 H 4.2043 3.0496 0.7368 0
M  V30 44 H 4.4287 3.8373 -0.8362 0
M  V30 45 H 5.4879 -0.8043 -4.0066 0
M  V30 46 H 6.1587 0.7492 -3.5544 0
M  V30 47 H 6.4077 -0.6496 -2.4922 0
M  V30 48 H -1.9502 2.405 -1.1396 0
M  V30 49 H -1.0564 3.1641 0.177 0
M  V30 50 H 4.7082 -4.5085 -3.3787 0
M  V30 51 H 2.9419 -4.3299 -3.3761 0
M  V30 52 H 3.9235 -3.6918 -4.7457 0
M  V30 53 H -1.8354 0.2017 0.0291 0
M  V30 54 H -1.09 0.9364 1.4284 0
M  V30 55 H -3.5644 -0.6536 1.1787 0
M  V30 56 H -3.0823 0.0145 2.7305 0
M  V30 57 H -4.1081 2.7959 2.4506 0
M  V30 58 H -2.439 2.398 2.9064 0
M  V30 59 H -2.7894 3.4793 1.5412 0
M  V30 60 H -4.8778 -0.0712 4.2783 0
M  V30 61 H -5.7648 0.7181 0.1324 0
M  V30 62 H -7.2852 0.0462 4.8081 0
M  V30 63 H -8.1752 0.8299 0.6788 0
M  V30 64 H -8.9396 0.4961 3.0159 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 8 9
M  V30 36 1 15 17
M  V30 37 1 34 35
M  V30 38 1 5 36
M  V30 39 1 6 37
M  V30 40 1 8 38
M  V30 41 1 9 39
M  V30 42 1 10 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 18 43
M  V30 46 1 18 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 24 48
M  V30 51 1 24 49
M  V30 52 1 25 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 28 55
M  V30 58 1 28 56
M  V30 59 1 29 57
M  V30 60 1 29 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=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4474

>  <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

>  <DRUGBANK_ID>
DB00622

$$$$
DB00280
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8326 -3.2265 0.1572 0
M  V30 2 C 2.0467 -2.5357 0.8025 0
M  V30 3 N 2.2551 -2.4233 2.1547 0
M  V30 4 C 0.8072 -1.763 0.2169 0 CFG=1
M  V30 5 C 0.74 -1.8704 -1.3332 0
M  V30 6 C -0.4398 -2.39 0.9129 0
M  V30 7 C 1.0419 -0.2475 0.547 0
M  V30 8 N -0.4961 -1.9395 -1.9019 0
M  V30 9 C 1.8809 -1.7506 -2.1338 0
M  V30 10 C -1.2278 -1.709 1.8582 0
M  V30 11 C -0.7695 -3.7353 0.6406 0
M  V30 12 C 0.0493 0.7303 -0.1188 0
M  V30 13 C -0.5892 -1.959 -3.2493 0
M  V30 14 C 1.7571 -1.7664 -3.5225 0
M  V30 15 C -2.3065 -2.3393 2.4874 0
M  V30 16 C -1.8462 -4.3631 1.2705 0
M  V30 17 N 0.0512 2.0597 0.5242 0
M  V30 18 C 0.4991 -1.8782 -4.0946 0
M  V30 19 C -2.6154 -3.6639 2.1941 0
M  V30 20 C 1.312 2.8127 0.3541 0
M  V30 21 C -1.1861 2.8376 0.2854 0
M  V30 22 C 1.5005 3.4878 -1.0071 0
M  V30 23 C 1.4874 3.8371 1.4856 0
M  V30 24 C -1.8017 2.728 -1.1176 0
M  V30 25 C -2.2273 2.4287 1.3374 0
M  V30 26 H 3.0347 -2.9286 2.5537 0
M  V30 27 H 1.5887 -1.9872 2.778 0
M  V30 28 H 1.0363 -0.0887 1.6333 0
M  V30 29 H 2.0584 0.0189 0.2259 0
M  V30 30 H 2.87 -1.6447 -1.6982 0
M  V30 31 H -1.0329 -0.6747 2.1279 0
M  V30 32 H -0.1869 -4.3058 -0.0822 0
M  V30 33 H 0.2712 0.8275 -1.1874 0
M  V30 34 H -0.952 0.2968 -0.044 0
M  V30 35 H -1.5992 -2.0406 -3.6403 0
M  V30 36 H 2.6414 -1.691 -4.1487 0
M  V30 37 H -2.909 -1.7895 3.2064 0
M  V30 38 H -2.0834 -5.3965 1.0329 0
M  V30 39 H 0.3703 -1.8972 -5.1703 0
M  V30 40 H -3.4567 -4.1492 2.6812 0
M  V30 41 H 2.1532 2.1231 0.4811 0
M  V30 42 H -0.9961 3.9016 0.4636 0
M  V30 43 H 1.4117 2.7686 -1.8271 0
M  V30 44 H 2.5005 3.9313 -1.0737 0
M  V30 45 H 0.7784 4.2941 -1.1701 0
M  V30 46 H 2.4983 4.2596 1.4604 0
M  V30 47 H 0.7844 4.6723 1.4119 0
M  V30 48 H 1.3562 3.3636 2.465 0
M  V30 49 H -1.0804 2.9763 -1.9005 0
M  V30 50 H -2.6391 3.4286 -1.2149 0
M  V30 51 H -2.1958 1.7273 -1.3224 0
M  V30 52 H -3.1167 3.0646 1.2634 0
M  V30 53 H -2.552 1.3902 1.2158 0
M  V30 54 H -1.8259 2.5435 2.3507 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 14 18
M  V30 26 1 16 19
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 21 42
M  V30 44 1 22 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 23 48
M  V30 50 1 24 49
M  V30 51 1 24 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 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>
3114

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

>  <DRUGBANK_ID>
DB00280

$$$$
DB00321
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 N -1.6639 -2.457 -2.7744 0
M  V30 2 C -0.6076 -1.6776 -2.098 0
M  V30 3 C -1.6206 -2.2032 -4.2173 0
M  V30 4 C -2.9954 -2.1273 -2.2588 0
M  V30 5 C -0.4123 -2.0603 -0.6203 0
M  V30 6 C 0.7805 -1.3485 -0.0284 0
M  V30 7 C 0.7919 -0.2961 0.8219 0
M  V30 8 C -0.478 0.333 1.24 0
M  V30 9 C 2.1119 0.2958 1.1702 0
M  V30 10 C -0.8139 1.5944 0.722 0
M  V30 11 C -1.3309 -0.2945 2.1567 0
M  V30 12 C 2.3982 1.6685 1.0089 0
M  V30 13 C 3.0986 -0.5496 1.7185 0
M  V30 14 C -2.0197 2.1973 1.1054 0
M  V30 15 C 0.1413 2.2934 -0.2129 0
M  V30 16 C -2.5278 0.3144 2.5335 0
M  V30 17 C 3.6736 2.1397 1.3912 0
M  V30 18 C 1.4303 2.7232 0.4966 0
M  V30 19 C 4.3538 -0.0625 2.0814 0
M  V30 20 C -2.8735 1.5565 2.0045 0
M  V30 21 C 4.6424 1.2843 1.9145 0
M  V30 22 H -0.8089 -0.6008 -2.1823 0
M  V30 23 H 0.3445 -1.8599 -2.6148 0
M  V30 24 H -0.6492 -2.4954 -4.6315 0
M  V30 25 H -1.796 -1.1481 -4.4574 0
M  V30 26 H -2.3734 -2.8059 -4.7376 0
M  V30 27 H -3.2194 -1.0578 -2.3443 0
M  V30 28 H -3.1009 -2.4232 -1.2107 0
M  V30 29 H -3.7666 -2.6824 -2.8054 0
M  V30 30 H -1.3216 -1.856 -0.0512 0
M  V30 31 H -0.2365 -3.1402 -0.5369 0
M  V30 32 H 1.7316 -1.7443 -0.3858 0
M  V30 33 H -1.0647 -1.2614 2.5763 0
M  V30 34 H 2.8855 -1.6049 1.8783 0
M  V30 35 H -2.2971 3.1733 0.7147 0
M  V30 36 H -0.3435 3.1888 -0.6227 0
M  V30 37 H 0.3592 1.6534 -1.0769 0
M  V30 38 H -3.1882 -0.1792 3.2413 0
M  V30 39 H 3.9154 3.1962 1.2858 0
M  V30 40 H 1.1674 3.3653 1.3486 0
M  V30 41 H 1.9822 3.3517 -0.2157 0
M  V30 42 H 5.0977 -0.7341 2.5005 0
M  V30 43 H -3.8053 2.0317 2.3003 0
M  V30 44 H 5.6155 1.674 2.2007 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 2 17 21
M  V30 21 1 15 18
M  V30 22 1 16 20
M  V30 23 1 19 21
M  V30 24 1 2 22
M  V30 25 1 2 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 11 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2160

>  <SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00321

$$$$
DB00304
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 -0.8018 0.481 -4.4968 0
M  V30 2 C 0.1222 0.073 -3.4978 0 CFG=2
M  V30 3 C 0.5396 -1.3112 -3.8201 0
M  V30 4 C -0.4664 0.2409 -2.0613 0 CFG=2
M  V30 5 C 1.3677 1.002 -3.509 0
M  V30 6 C 0.8798 -2.4289 -4.1008 0
M  V30 7 C 0.8405 0.3524 -1.2354 0 CFG=1
M  V30 8 C -1.2312 -0.9898 -1.4894 0
M  V30 9 C -1.469 1.459 -1.9677 0
M  V30 10 C 1.7468 1.2717 -2.0421 0
M  V30 11 C 0.5861 0.6251 0.2574 0 CFG=1
M  V30 12 C -1.4856 -0.8012 0.0091 0
M  V30 13 C -1.0377 2.8547 -2.3917 0
M  V30 14 C -0.2068 -0.5947 0.8481 0 CFG=2
M  V30 15 C 1.8987 0.8568 1.0137 0
M  V30 16 C -2.7497 -0.7585 0.4648 0
M  V30 17 C -0.3711 -0.5137 2.4047 0 CFG=2
M  V30 18 C 1.6316 1.1034 2.4906 0
M  V30 19 C 0.9113 -0.0651 3.1045 0
M  V30 20 C -0.8526 -1.879 2.9661 0
M  V30 21 C 1.3813 -0.6498 4.2225 0
M  V30 22 C -0.7574 -1.9383 4.4868 0
M  V30 23 C 0.686 -1.7633 4.9432 0
M  V30 24 H -0.3793 0.3194 -5.3575 0
M  V30 25 H 1.1759 1.9459 -4.0301 0
M  V30 26 H 2.2156 0.542 -4.0322 0
M  V30 27 H 1.1762 -3.4227 -4.3467 0
M  V30 28 H 1.3483 -0.6265 -1.2703 0
M  V30 29 H -0.6571 -1.9172 -1.6003 0
M  V30 30 H -2.1664 -1.1404 -2.0432 0
M  V30 31 H -1.8411 1.5663 -0.9432 0
M  V30 32 H -2.3575 1.2051 -2.563 0
M  V30 33 H 1.6133 2.3249 -1.7865 0
M  V30 34 H 2.8036 1.0394 -1.8683 0
M  V30 35 H -0.0191 1.534 0.3688 0
M  V30 36 H -1.8939 3.535 -2.3109 0
M  V30 37 H -0.2632 3.2572 -1.7367 0
M  V30 38 H -0.7056 2.8966 -3.4297 0
M  V30 39 H 0.4106 -1.4889 0.665 0
M  V30 40 H 2.4216 1.7285 0.6033 0
M  V30 41 H 2.5668 -0.0052 0.8901 0
M  V30 42 H -3.5935 -0.8886 -0.2077 0
M  V30 43 H -2.9998 -0.5659 1.5012 0
M  V30 44 H -1.1272 0.2479 2.6406 0
M  V30 45 H 2.5844 1.298 2.9974 0
M  V30 46 H 1.0194 2.0054 2.6154 0
M  V30 47 H -1.8886 -2.0795 2.6801 0
M  V30 48 H -0.2511 -2.6939 2.5416 0
M  V30 49 H 2.3086 -0.3009 4.672 0
M  V30 50 H -1.1446 -2.8965 4.8516 0
M  V30 51 H -1.3866 -1.1527 4.9243 0
M  V30 52 H 1.2478 -2.6902 4.7784 0
M  V30 53 H 0.699 -1.5656 6.021 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 3 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 7 10
M  V30 24 1 12 14
M  V30 25 1 18 19
M  V30 26 1 22 23
M  V30 27 1 1 24
M  V30 28 1 5 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 18 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 22 51
M  V30 55 1 23 52
M  V30 56 1 23 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 4 7 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
40973

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

>  <DRUGBANK_ID>
DB00304

$$$$
DB00283
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.56 -6.9717 -0.0799 0
M  V30 2 C 2.0287 -5.3626 -0.3771 0
M  V30 3 C 1.6453 -4.9861 -1.6604 0
M  V30 4 C 1.9878 -4.4429 0.6659 0
M  V30 5 C 1.2146 -3.6782 -1.9018 0
M  V30 6 C 1.5563 -3.1351 0.4241 0
M  V30 7 C 1.1525 -2.7284 -0.8618 0
M  V30 8 C 0.6949 -1.2727 -1.1409 0 CFG=2
M  V30 9 O 0.3908 -0.669 0.1399 0
M  V30 10 C -0.597 -1.2588 -1.9797 0
M  V30 11 C 1.9062 -0.5617 -1.7855 0
M  V30 12 C 0.192 0.7456 0.1463 0
M  V30 13 C -1.7888 -1.7579 -1.415 0
M  V30 14 C -0.6495 -0.775 -3.298 0
M  V30 15 C -0.4284 1.1181 1.4898 0
M  V30 16 C -2.983 -1.7706 -2.1372 0
M  V30 17 C -1.8467 -0.788 -4.0201 0
M  V30 18 C -0.7255 2.6155 1.6016 0 CFG=2
M  V30 19 C -3.0113 -1.2848 -3.4405 0
M  V30 20 N 0.4151 3.5561 1.541 0
M  V30 21 C -1.4573 2.9792 2.8942 0
M  V30 22 C -0.1638 4.8275 2.0109 0
M  V30 23 C 1.5529 3.1733 2.3818 0
M  V30 24 C -1.1699 4.462 3.0955 0
M  V30 25 H 1.6772 -5.7015 -2.4773 0
M  V30 26 H 2.2892 -4.732 1.6688 0
M  V30 27 H 0.9207 -3.4077 -2.9142 0
M  V30 28 H 1.5368 -2.4321 1.2549 0
M  V30 29 H 1.6763 0.4734 -2.0617 0
M  V30 30 H 2.7493 -0.5174 -1.0851 0
M  V30 31 H 2.2529 -1.0696 -2.6929 0
M  V30 32 H -0.4744 1.052 -0.6663 0
M  V30 33 H 1.1575 1.2445 0.0246 0
M  V30 34 H -1.7834 -2.1415 -0.3954 0
M  V30 35 H 0.2351 -0.3811 -3.7906 0
M  V30 36 H 0.2168 0.7723 2.3068 0
M  V30 37 H -1.3629 0.554 1.6111 0
M  V30 38 H -3.8884 -2.1608 -1.6802 0
M  V30 39 H -1.8689 -0.409 -5.0387 0
M  V30 40 H -1.3894 2.8732 0.7632 0
M  V30 41 H -3.9399 -1.294 -4.0046 0
M  V30 42 H -2.5326 2.7872 2.8167 0
M  V30 43 H -1.0776 2.4077 3.7495 0
M  V30 44 H 0.5838 5.5488 2.3592 0
M  V30 45 H -0.688 5.3016 1.1716 0
M  V30 46 H 2.0247 2.2581 2.0117 0
M  V30 47 H 2.3281 3.9471 2.3386 0
M  V30 48 H 1.2853 3.0227 3.4331 0
M  V30 49 H -2.081 5.0626 3.0064 0
M  V30 50 H -0.7516 4.6297 4.0942 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 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 6 7
M  V30 25 1 17 19
M  V30 26 1 22 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 11 29
M  V30 32 1 11 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 15 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 41
M  V30 44 1 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 23 48
M  V30 51 1 24 49
M  V30 52 1 24 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
26987

>  <SMILES>
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00283

$$$$
DB00810
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4375 -1.5973 0.3991 0
M  V30 2 C -0.9858 -0.446 -0.3235 0 CFG=2
M  V30 3 C -1.413 0.8358 0.4189 0
M  V30 4 C -1.6347 -0.429 -1.7411 0 CFG=1
M  V30 5 C 0.562 -0.579 -0.4517 0
M  V30 6 C -2.4859 0.8266 1.3301 0
M  V30 7 C -0.7796 2.0688 0.1741 0
M  V30 8 C -1.209 -1.535 -2.7546 0 CFG=1
M  V30 9 C -3.199 -0.5635 -1.7752 0
M  V30 10 C 1.3151 -0.5755 0.8933 0
M  V30 11 C -2.8816 1.9892 1.9965 0
M  V30 12 C -1.1743 3.2312 0.8421 0
M  V30 13 C -1.636 -2.9019 -2.277 0
M  V30 14 C -2.2795 -1.3315 -3.8384 0
M  V30 15 C -3.4382 -1.6152 -2.8823 0 CFG=1
M  V30 16 N 2.774 -0.7103 0.7201 0
M  V30 17 C -2.2217 3.19 1.7569 0
M  V30 18 C -2.9746 -2.9499 -2.3513 0
M  V30 19 C 3.432 -1.1357 1.9677 0
M  V30 20 C 3.4262 0.4994 0.1931 0
M  V30 21 C 3.4949 -0.0446 3.0397 0
M  V30 22 C 3.5046 1.6585 1.1911 0
M  V30 23 C 4.1525 1.2208 2.5002 0
M  V30 24 H -1.2419 -1.4565 1.3397 0
M  V30 25 H -1.3826 0.5345 -2.2113 0
M  V30 26 H 0.7979 -1.535 -0.9376 0
M  V30 27 H 0.9426 0.2059 -1.1127 0
M  V30 28 H -3.0438 -0.0889 1.5195 0
M  V30 29 H 0.0302 2.1469 -0.5469 0
M  V30 30 H -0.1874 -1.4729 -3.1318 0
M  V30 31 H -3.6436 0.399 -2.0536 0
M  V30 32 H -3.6332 -0.8788 -0.8212 0
M  V30 33 H 1.0677 0.311 1.4839 0
M  V30 34 H 0.9546 -1.4385 1.4667 0
M  V30 35 H -3.7131 1.956 2.6961 0
M  V30 36 H -0.6666 4.1712 0.6412 0
M  V30 37 H -0.986 -3.6609 -1.8691 0
M  V30 38 H -2.2964 -0.3164 -4.2514 0
M  V30 39 H -2.2064 -2.0499 -4.6651 0
M  V30 40 H -4.4307 -1.6198 -3.3335 0
M  V30 41 H -2.5316 4.0949 2.2729 0
M  V30 42 H -3.6092 -3.7572 -2.0201 0
M  V30 43 H 4.4539 -1.4567 1.7263 0
M  V30 44 H 2.9389 -2.0272 2.3743 0
M  V30 45 H 2.9439 0.8422 -0.7276 0
M  V30 46 H 4.4468 0.2289 -0.1092 0
M  V30 47 H 4.0615 -0.4112 3.9034 0
M  V30 48 H 2.4862 0.1887 3.4011 0
M  V30 49 H 2.503 2.0571 1.3899 0
M  V30 50 H 4.0855 2.4789 0.7539 0
M  V30 51 H 4.0857 2.0254 3.2408 0
M  V30 52 H 5.2193 1.0301 2.33 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 12 17
M  V30 24 1 14 15
M  V30 25 1 15 18
M  V30 26 1 22 23
M  V30 27 1 1 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 18 42
M  V30 46 1 19 43
M  V30 47 1 19 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 21 47
M  V30 51 1 21 48
M  V30 52 1 22 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 55 1 23 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 8 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2381

>  <SMILES>
OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00810

$$$$
DB00378
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6579 -5.5636 -1.9325 0
M  V30 2 C -2.0869 -4.5285 -1.6016 0
M  V30 3 C -2.1718 -4.0554 -0.2024 0
M  V30 4 C -1.3837 -3.6333 -2.588 0
M  V30 5 C -1.4444 -3.0006 0.2016 0
M  V30 6 C -0.108 -3.1137 -1.9504 0
M  V30 7 C -1.805 -2.3501 1.4441 0
M  V30 8 C -0.3366 -2.3193 -0.6237 0 CFG=1
M  V30 9 C -1.693 -1.0226 1.5827 0
M  V30 10 C -0.802 -0.8256 -0.8416 0 CFG=1
M  V30 11 C 1.0087 -2.4144 0.1378 0
M  V30 12 C -1.1803 -0.089 0.5055 0 CFG=2
M  V30 13 C 0.085 0.0381 -1.7832 0
M  V30 14 C -0.0324 0.7785 1.0456 0 CFG=1
M  V30 15 C 1.1416 0.9297 -1.1209 0
M  V30 16 C 0.5461 1.7668 0.013 0 CFG=2
M  V30 17 C -0.3046 1.6661 2.2619 0
M  V30 18 C 1.5914 2.4818 0.908 0 CFG=2
M  V30 19 C -0.5051 2.7644 -0.5398 0
M  V30 20 C 0.8305 2.7036 2.2337 0
M  V30 21 C 2.2384 3.7458 0.3456 0
M  V30 22 O 2.248 4.0019 -0.8582 0
M  V30 23 C 2.9662 4.6419 1.3169 0
M  V30 24 H -2.9485 -4.5156 0.3975 0
M  V30 25 H -1.1349 -4.2216 -3.4777 0
M  V30 26 H -2.0563 -2.8234 -2.8869 0
M  V30 27 H 0.4585 -2.5391 -2.6859 0
M  V30 28 H 0.5203 -3.9922 -1.7391 0
M  V30 29 H -2.2571 -2.9412 2.2375 0
M  V30 30 H -2.0361 -0.5712 2.5113 0
M  V30 31 H -1.7565 -0.9182 -1.3866 0
M  V30 32 H 1.8188 -1.9459 -0.4289 0
M  V30 33 H 0.9803 -1.9617 1.1306 0
M  V30 34 H 1.2939 -3.4617 0.3001 0
M  V30 35 H -2.024 0.5747 0.2744 0
M  V30 36 H -0.5887 0.6895 -2.356 0
M  V30 37 H 0.5822 -0.5643 -2.5449 0
M  V30 38 H 0.7755 0.1015 1.355 0
M  V30 39 H 1.9588 0.3047 -0.7434 0
M  V30 40 H 1.588 1.5796 -1.8828 0
M  V30 41 H -0.2932 1.0968 3.197 0
M  V30 42 H -1.2783 2.1635 2.1882 0
M  V30 43 H 2.4263 1.7935 1.1056 0
M  V30 44 H -1.3918 2.2646 -0.9387 0
M  V30 45 H -0.8553 3.469 0.221 0
M  V30 46 H -0.0926 3.3581 -1.3618 0
M  V30 47 H 0.4131 3.7135 2.3126 0
M  V30 48 H 1.5043 2.5646 3.0867 0
M  V30 49 H 2.25 5.1713 1.9488 0
M  V30 50 H 3.6472 4.0458 1.9295 0
M  V30 51 H 3.5554 5.3787 0.7632 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 6 8
M  V30 24 1 10 12
M  V30 25 1 15 16
M  V30 26 1 18 20
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 11 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 23 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9051

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

>  <DRUGBANK_ID>
DB00378

$$$$
DB00447
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.3496 5.5159 -2.3496 0
M  V30 2 C 1.6558 3.9491 -2.1175 0
M  V30 3 C 2.2093 2.8088 -2.574 0
M  V30 4 C 0.3656 3.9486 -1.321 0
M  V30 5 N 1.5519 1.6338 -2.385 0
M  V30 6 C 3.5301 2.7869 -3.2462 0
M  V30 7 C 0.0136 2.552 -0.7726 0
M  V30 8 C 1.8458 0.3215 -2.3664 0
M  V30 9 C 0.1814 1.5506 -1.9038 0 CFG=2
M  V30 10 O 4.565 3.2871 -2.846 0
M  V30 11 O 3.4641 2.1288 -4.419 0
M  V30 12 O 2.8473 -0.302 -2.6259 0
M  V30 13 C 0.44 0.0108 -1.7406 0 CFG=2
M  V30 14 N 0.463 -0.5076 -0.3596 0
M  V30 15 C -0.6681 -0.5958 0.4262 0
M  V30 16 O -1.7613 -0.1933 0.0371 0
M  V30 17 C -0.4002 -1.1947 1.8335 0 CFG=2
M  V30 18 N 0.9315 -1.8584 1.8624 0
M  V30 19 C -1.4698 -2.1558 2.3126 0
M  V30 20 C -2.0006 -3.1479 1.472 0
M  V30 21 C -1.9066 -2.1027 3.6466 0
M  V30 22 C -2.9559 -4.048 1.9484 0
M  V30 23 C -2.8612 -3.0046 4.1206 0
M  V30 24 C -3.386 -3.9757 3.2713 0
M  V30 25 H -0.4441 4.3014 -1.9722 0
M  V30 26 H 0.4331 4.6431 -0.4752 0
M  V30 27 H 0.6744 2.3119 0.07 0
M  V30 28 H -1.014 2.5459 -0.3945 0
M  V30 29 H -0.5409 1.7468 -2.71 0
M  V30 30 H 4.3914 2.1143 -4.7327 0
M  V30 31 H -0.178 -0.6166 -2.3933 0
M  V30 32 H 1.3166 -0.8638 0.0732 0
M  V30 33 H -0.3523 -0.3275 2.5048 0
M  V30 34 H 1.1136 -2.1263 2.8319 0
M  V30 35 H 0.8413 -2.7502 1.3701 0
M  V30 36 H -1.6843 -3.2241 0.4337 0
M  V30 37 H -1.5078 -1.3543 4.3286 0
M  V30 38 H -3.3676 -4.8041 1.2846 0
M  V30 39 H -3.1969 -2.9485 5.1531 0
M  V30 40 H -4.1319 -4.6754 3.6396 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 7 9
M  V30 25 1 9 13
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 7 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 11 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284585

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

>  <DRUGBANK_ID>
DB00447

$$$$
DB00351
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8807 -2.6551 1.9304 0
M  V30 2 C 4.7701 -2.4242 1.4566 0
M  V30 3 C 3.7012 -1.9051 2.3404 0
M  V30 4 C 4.4465 -2.7076 0.0162 0
M  V30 5 C 2.4457 -1.6707 1.9112 0
M  V30 6 C 3.2997 -1.8342 -0.4695 0
M  V30 7 C 1.4054 -1.171 2.8296 0
M  V30 8 C 2.0387 -1.8986 0.4376 0 CFG=2
M  V30 9 C 0.2056 -0.7578 2.3787 0
M  V30 10 C 1.6715 -1.1595 4.3167 0
M  V30 11 C 1.0473 -0.7612 0.0103 0 CFG=2
M  V30 12 C 1.3986 -3.3013 0.3077 0
M  V30 13 C -0.2038 -0.7263 0.9317 0 CFG=2
M  V30 14 C 0.6381 -0.7527 -1.4818 0
M  V30 15 C -1.0324 0.5114 0.5552 0 CFG=1
M  V30 16 C -0.2977 0.4224 -1.829 0
M  V30 17 C -1.5376 0.4747 -0.9138 0 CFG=2
M  V30 18 C -2.2958 0.8211 1.3483 0
M  V30 19 C -2.3793 1.8037 -0.9476 0 CFG=1
M  V30 20 C -2.4401 -0.7555 -1.2174 0
M  V30 21 C -3.1014 1.769 0.4381 0
M  V30 22 O -1.4455 2.9114 -0.9518 0
M  V30 23 C -3.3716 1.8298 -2.1428 0
M  V30 24 C -1.9367 4.1782 -1.0063 0
M  V30 25 O -4.5562 1.5057 -2.0245 0
M  V30 26 C -2.8185 2.1386 -3.5129 0
M  V30 27 O -3.1145 4.4755 -1.1227 0
M  V30 28 C -0.8143 5.1659 -0.9253 0
M  V30 29 H 4.0265 -1.7461 3.3617 0
M  V30 30 H 4.2159 -3.7723 -0.0869 0
M  V30 31 H 5.3365 -2.4943 -0.5862 0
M  V30 32 H 3.0555 -2.1365 -1.4947 0
M  V30 33 H 3.6558 -0.7957 -0.5244 0
M  V30 34 H -0.5493 -0.4518 3.1003 0
M  V30 35 H 1.954 -2.1575 4.6689 0
M  V30 36 H 0.789 -0.857 4.8919 0
M  V30 37 H 2.4711 -0.4527 4.5625 0
M  V30 38 H 1.5877 0.1882 0.1659 0
M  V30 39 H 1.1442 -3.5284 -0.7326 0
M  V30 40 H 0.4855 -3.4035 0.9021 0
M  V30 41 H 2.0761 -4.0894 0.6548 0
M  V30 42 H -0.8184 -1.6187 0.7751 0
M  V30 43 H 0.162 -1.6999 -1.7538 0
M  V30 44 H 1.5251 -0.6587 -2.1173 0
M  V30 45 H -0.3694 1.3825 0.6844 0
M  V30 46 H -0.5961 0.3403 -2.8797 0
M  V30 47 H 0.2823 1.3496 -1.7455 0
M  V30 48 H -2.8719 -0.0864 1.5608 0
M  V30 49 H -2.0702 1.2987 2.3074 0
M  V30 50 H -1.9416 -1.7085 -1.025 0
M  V30 51 H -3.3621 -0.7574 -0.6281 0
M  V30 52 H -2.7312 -0.7713 -2.2738 0
M  V30 53 H -4.1307 1.4012 0.372 0
M  V30 54 H -3.1456 2.7597 0.9027 0
M  V30 55 H -3.5887 2.6411 -4.1049 0
M  V30 56 H -1.9537 2.8014 -3.4555 0
M  V30 57 H -2.5303 1.2076 -4.0055 0
M  V30 58 H -0.2544 5.0156 0.0011 0
M  V30 59 H -0.1601 5.054 -1.7932 0
M  V30 60 H -1.2235 6.1802 -0.9217 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 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 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 6 8
M  V30 29 1 11 13
M  V30 30 1 16 17
M  V30 31 1 19 21
M  V30 32 1 3 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 6 32
M  V30 36 1 6 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 14 44
M  V30 48 1 15 45
M  V30 49 1 16 46
M  V30 50 1 16 47
M  V30 51 1 18 48
M  V30 52 1 18 49
M  V30 53 1 20 50
M  V30 54 1 20 51
M  V30 55 1 20 52
M  V30 56 1 21 53
M  V30 57 1 21 54
M  V30 58 1 26 55
M  V30 59 1 26 56
M  V30 60 1 26 57
M  V30 61 1 28 58
M  V30 62 1 28 59
M  V30 63 1 28 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 11 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
11683

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

>  <DRUGBANK_ID>
DB00351

$$$$
DB00377
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6968 2.0203 1.2118 0
M  V30 2 C 1.3425 0.9519 0.7213 0
M  V30 3 N 0.0055 0.6336 0.4475 0
M  V30 4 C 2.3719 -0.0806 0.3954 0
M  V30 5 C -1.0317 1.6343 0.7563 0 CFG=1
M  V30 6 C -0.2914 -0.5472 -0.3627 0
M  V30 7 C 1.9918 -1.3943 0.0678 0
M  V30 8 C 3.7256 0.2703 0.429 0
M  V30 9 C -1.4053 2.5445 -0.4424 0 CFG=2
M  V30 10 C -2.3379 1.0853 1.3921 0
M  V30 11 C 0.5251 -1.7539 0.1033 0 CFG=2
M  V30 12 C 2.9753 -2.3544 -0.2344 0
M  V30 13 C 4.7001 -0.6783 0.1255 0
M  V30 14 C -2.2069 3.7263 0.142 0
M  V30 15 C -2.3664 1.8227 -1.4023 0
M  V30 16 N -3.5485 1.7102 0.7969 0 CFG=1
M  V30 17 C 0.2123 -2.9975 -0.7346 0
M  V30 18 C 4.3267 -1.9797 -0.2107 0
M  V30 19 C 2.6081 -3.7562 -0.6571 0
M  V30 20 C -3.4295 3.1835 0.9062 0
M  V30 21 C -3.6081 1.3439 -0.6337 0
M  V30 22 C 1.1585 -4.1304 -0.3496 0
M  V30 23 H -0.5939 2.2964 1.5163 0
M  V30 24 H -1.3561 -0.7861 -0.3156 0
M  V30 25 H -0.0449 -0.2947 -1.4018 0
M  V30 26 H 4.0222 1.2841 0.6902 0
M  V30 27 H -0.5166 2.9032 -0.9721 0
M  V30 28 H -2.326 1.2922 2.4707 0
M  V30 29 H -2.4183 -0.0043 1.3237 0
M  V30 30 H 0.2742 -1.9688 1.1521 0
M  V30 31 H 5.7512 -0.4014 0.1474 0
M  V30 32 H -2.5347 4.395 -0.663 0
M  V30 33 H -1.5768 4.319 0.8157 0
M  V30 34 H -2.6743 2.51 -2.2005 0
M  V30 35 H -1.8772 0.9807 -1.8978 0
M  V30 36 H 0.3145 -2.7814 -1.806 0
M  V30 37 H -0.8256 -3.3078 -0.5661 0
M  V30 38 H 5.0999 -2.705 -0.4569 0
M  V30 39 H 2.7749 -3.8349 -1.7389 0
M  V30 40 H 3.2712 -4.4789 -0.1669 0
M  V30 41 H -4.3442 3.6561 0.527 0
M  V30 42 H -3.3675 3.4703 1.9635 0
M  V30 43 H -3.7137 0.2564 -0.7332 0
M  V30 44 H -4.5137 1.7675 -1.086 0
M  V30 45 H 1.051 -4.3482 0.7206 0
M  V30 46 H 0.8927 -5.046 -0.8896 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 9 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 14 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 7 11
M  V30 23 1 13 18
M  V30 24 1 16 20
M  V30 25 1 16 21
M  V30 26 1 19 22
M  V30 27 1 5 23
M  V30 28 1 6 24
M  V30 29 1 6 25
M  V30 30 1 8 26
M  V30 31 1 9 27
M  V30 32 1 10 28
M  V30 33 1 10 29
M  V30 34 1 11 30
M  V30 35 1 13 31
M  V30 36 1 14 32
M  V30 37 1 14 33
M  V30 38 1 15 34
M  V30 39 1 15 35
M  V30 40 1 17 36
M  V30 41 1 17 37
M  V30 42 1 18 38
M  V30 43 1 19 39
M  V30 44 1 19 40
M  V30 45 1 20 41
M  V30 46 1 20 42
M  V30 47 1 21 43
M  V30 48 1 21 44
M  V30 49 1 22 45
M  V30 50 1 22 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 9 11 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6337614

>  <SMILES>
[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2

>  <DRUGBANK_ID>
DB00377

$$$$
DB00621
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9014 0.2406 -4.0966 0
M  V30 2 C 3.977 0.0898 -3.3022 0
M  V30 3 O 3.1616 -0.9839 -3.3847 0
M  V30 4 C 3.7959 1.025 -2.1346 0
M  V30 5 C 1.8668 -1.0295 -2.7547 0
M  V30 6 C 2.3832 1.0516 -1.566 0 CFG=1
M  V30 7 C 1.825 -0.3775 -1.3619 0 CFG=1
M  V30 8 C 2.3119 1.9039 -0.2939 0
M  V30 9 C 0.3489 -0.2586 -0.8421 0 CFG=2
M  V30 10 C 2.7012 -1.2183 -0.4011 0
M  V30 11 C 0.884 1.9884 0.2393 0
M  V30 12 C 0.2621 0.6009 0.4585 0 CFG=1
M  V30 13 C -0.3923 -1.6134 -0.7017 0
M  V30 14 C -1.2085 0.7086 0.8847 0 CFG=1
M  V30 15 C -1.827 -1.4647 -0.162 0
M  V30 16 C -1.8646 -0.6636 1.1508 0 CFG=2
M  V30 17 C -1.5462 1.5138 2.1354 0
M  V30 18 C -3.2679 -0.2167 1.6669 0 CFG=2
M  V30 19 C -1.1459 -1.4884 2.2591 0
M  V30 20 C -2.943 1.0165 2.5524 0
M  V30 21 O -3.8691 -1.2385 2.4588 0
M  V30 22 C -4.2832 0.1503 0.5773 0
M  V30 23 H 4.0557 2.0342 -2.4774 0
M  V30 24 H 4.5265 0.7429 -1.3682 0
M  V30 25 H 1.5942 -2.0886 -2.6965 0
M  V30 26 H 1.1561 -0.5554 -3.4423 0
M  V30 27 H 1.7515 1.5507 -2.3178 0
M  V30 28 H 2.671 2.9184 -0.5067 0
M  V30 29 H 2.9721 1.4988 0.4819 0
M  V30 30 H -0.2082 0.2958 -1.6144 0
M  V30 31 H 3.7354 -1.303 -0.7493 0
M  V30 32 H 2.7367 -0.7986 0.6076 0
M  V30 33 H 2.3287 -2.2442 -0.3171 0
M  V30 34 H 0.2713 2.5629 -0.4672 0
M  V30 35 H 0.8915 2.5517 1.1797 0
M  V30 36 H 0.8307 0.1159 1.2588 0
M  V30 37 H -0.4535 -2.1047 -1.6794 0
M  V30 38 H 0.1649 -2.2949 -0.0529 0
M  V30 39 H -1.7342 1.1984 0.0508 0
M  V30 40 H -2.2729 -2.4564 -0.0203 0
M  V30 41 H -2.4194 -0.9648 -0.9376 0
M  V30 42 H -1.5528 2.5908 1.938 0
M  V30 43 H -0.8226 1.3307 2.9378 0
M  V30 44 H -1.6195 -2.4705 2.3752 0
M  V30 45 H -1.1819 -0.9959 3.2362 0
M  V30 46 H -0.0914 -1.6736 2.0405 0
M  V30 47 H -3.6835 1.8137 2.4186 0
M  V30 48 H -2.9468 0.7623 3.6191 0
M  V30 49 H -4.6692 -0.8684 2.8701 0
M  V30 50 H -4.5576 -0.7301 -0.014 0
M  V30 51 H -3.9208 0.9294 -0.0984 0
M  V30 52 H -5.2169 0.5076 1.0286 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 6 7
M  V30 23 1 11 12
M  V30 24 1 15 16
M  V30 25 1 18 20
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 15 41
M  V30 45 1 17 42
M  V30 46 1 17 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 53 1 22 50
M  V30 54 1 22 51
M  V30 55 1 22 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5878

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

>  <DRUGBANK_ID>
DB00621

$$$$
DB00662
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 4.5557 0.0784 -0.5489 0
M  V30 2 C 3.4503 0.6059 -0.507 0
M  V30 3 N 2.2741 -0.0938 -0.6441 0
M  V30 4 C 3.3307 2.0803 -0.3378 0
M  V30 5 C 2.2826 -1.5275 -0.8152 0
M  V30 6 C 4.3842 2.8809 -0.8033 0
M  V30 7 C 2.2192 2.6619 0.2898 0
M  V30 8 C 0.8838 -2.0762 -0.7367 0
M  V30 9 C 4.3231 4.2683 -0.6746 0
M  V30 10 C 2.1412 4.0492 0.425 0
M  V30 11 C 0.096 -2.1885 -1.888 0
M  V30 12 C 0.3288 -2.4341 0.499 0
M  V30 13 O 5.2932 5.1365 -1.1033 0
M  V30 14 C 3.1848 4.8437 -0.0831 0
M  V30 15 O 1.0984 4.7196 1.0109 0
M  V30 16 C -1.2136 -2.6667 -1.8015 0
M  V30 17 C -0.9833 -2.9139 0.582 0
M  V30 18 C 6.5401 4.5764 -1.4946 0
M  V30 19 O 3.1289 6.2104 0.0853 0
M  V30 20 C 0.1529 3.9524 1.7434 0
M  V30 21 C -1.7602 -3.0335 -0.5697 0
M  V30 22 C 2.5266 6.8145 -1.0578 0
M  V30 23 O -3.0499 -3.484 -0.6291 0
M  V30 24 C -3.6523 -3.8991 0.6018 0
M  V30 25 C -5.07 -4.4062 0.2897 0
M  V30 26 N -5.7865 -4.9531 1.4583 0
M  V30 27 C -6.9978 -5.6509 1.0163 0
M  V30 28 C -6.1454 -3.9054 2.4166 0
M  V30 29 H 1.39 0.3865 -0.7338 0
M  V30 30 H 2.7379 -1.7566 -1.7858 0
M  V30 31 H 2.9221 -1.9793 -0.0476 0
M  V30 32 H 5.2353 2.392 -1.2683 0
M  V30 33 H 1.4385 2.0234 0.6856 0
M  V30 34 H 0.4957 -1.9073 -2.86 0
M  V30 35 H 0.919 -2.3432 1.4092 0
M  V30 36 H -1.8141 -2.756 -2.7038 0
M  V30 37 H -1.3651 -3.1848 1.5609 0
M  V30 38 H 6.9748 3.9705 -0.6925 0
M  V30 39 H 7.2282 5.4027 -1.6974 0
M  V30 40 H 6.4358 3.9969 -2.4174 0
M  V30 41 H -0.4358 3.3161 1.0749 0
M  V30 42 H -0.536 4.6481 2.2321 0
M  V30 43 H 0.6399 3.3607 2.5258 0
M  V30 44 H 3.1196 6.6399 -1.9621 0
M  V30 45 H 2.4874 7.8941 -0.884 0
M  V30 46 H 1.5006 6.4589 -1.2035 0
M  V30 47 H -3.6985 -3.0451 1.2864 0
M  V30 48 H -3.0685 -4.7125 1.0498 0
M  V30 49 H -5.6491 -3.6068 -0.1925 0
M  V30 50 H -4.9649 -5.1915 -0.4714 0
M  V30 51 H -6.7432 -6.477 0.3431 0
M  V30 52 H -7.6938 -4.9823 0.4964 0
M  V30 53 H -7.5196 -6.0965 1.8708 0
M  V30 54 H -6.7628 -3.1222 1.9618 0
M  V30 55 H -5.2533 -3.4396 2.8465 0
M  V30 56 H -6.7 -4.3309 3.261 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 10 14
M  V30 29 1 17 21
M  V30 30 1 3 29
M  V30 31 1 5 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 7 33
M  V30 35 1 11 34
M  V30 36 1 12 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 20 43
M  V30 45 1 22 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 24 47
M  V30 49 1 24 48
M  V30 50 1 25 49
M  V30 51 1 25 50
M  V30 52 1 27 51
M  V30 53 1 27 52
M  V30 54 1 27 53
M  V30 55 1 28 54
M  V30 56 1 28 55
M  V30 57 1 28 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5577

>  <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

>  <DRUGBANK_ID>
DB00662

$$$$
DB00722
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.576 -2.8382 -5.0501 0
M  V30 2 C -1.2185 -2.7177 -3.8865 0
M  V30 3 O -2.0738 -3.0267 -2.8888 0
M  V30 4 C 0.1862 -2.3047 -3.4291 0 CFG=1
M  V30 5 N 0.3211 -2.1647 -1.9775 0
M  V30 6 C 1.1937 -3.4008 -3.7763 0
M  V30 7 C -0.1646 -1.0431 -1.3359 0
M  V30 8 C 1.0356 -3.2878 -1.3948 0
M  V30 9 C 1.1823 -4.2866 -2.5331 0
M  V30 10 O -0.7012 -0.1356 -1.9764 0
M  V30 11 C -0.0078 -0.9923 0.2079 0 CFG=1
M  V30 12 N 0.1914 0.3975 0.6835 0
M  V30 13 C -1.2827 -1.6001 0.8249 0
M  V30 14 C 1.4664 0.9969 0.2158 0 CFG=2
M  V30 15 C -1.1707 -1.8487 2.333 0
M  V30 16 C 2.6443 0.4457 1.0285 0
M  V30 17 C 1.41 2.5208 0.3939 0
M  V30 18 C -2.4107 -2.5699 2.8682 0
M  V30 19 O 2.5765 -0.1898 2.0706 0
M  V30 20 O 3.8426 0.7194 0.4752 0
M  V30 21 C 0.3436 3.1759 -0.4901 0
M  V30 22 C -2.3047 -2.8081 4.3737 0
M  V30 23 C 0.3669 4.6794 -0.3506 0
M  V30 24 N -3.4833 -3.5174 4.857 0
M  V30 25 C -0.3809 5.3099 0.6525 0
M  V30 26 C 1.1584 5.4611 -1.2024 0
M  V30 27 C -0.3444 6.6978 0.7953 0
M  V30 28 C 1.1938 6.8491 -1.0581 0
M  V30 29 C 0.4424 7.467 -0.06 0
M  V30 30 H -2.9166 -3.2166 -3.3499 0
M  V30 31 H 0.4223 -1.3517 -3.9153 0
M  V30 32 H 0.949 -3.9605 -4.6838 0
M  V30 33 H 2.1916 -2.9627 -3.901 0
M  V30 34 H 0.4917 -3.7009 -0.5413 0
M  V30 35 H 2.0122 -2.9257 -1.0559 0
M  V30 36 H 2.0818 -4.9011 -2.4391 0
M  V30 37 H 0.3139 -4.9558 -2.5605 0
M  V30 38 H 0.8523 -1.5952 0.5127 0
M  V30 39 H 0.2033 0.4027 1.7046 0
M  V30 40 H -1.5081 -2.5517 0.3263 0
M  V30 41 H -2.1428 -0.9474 0.6229 0
M  V30 42 H 1.6432 0.7611 -0.8394 0
M  V30 43 H -1.0515 -0.8992 2.8664 0
M  V30 44 H -0.2793 -2.4532 2.5397 0
M  V30 45 H 2.392 2.9505 0.1537 0
M  V30 46 H 1.2304 2.7706 1.449 0
M  V30 47 H -3.3042 -1.972 2.648 0
M  V30 48 H -2.5279 -3.5292 2.3484 0
M  V30 49 H 4.4921 0.3363 1.1013 0
M  V30 50 H 0.5058 2.9055 -1.5411 0
M  V30 51 H -0.6578 2.8094 -0.2337 0
M  V30 52 H -2.2124 -1.8533 4.903 0
M  V30 53 H -1.4132 -3.4028 4.5996 0
M  V30 54 H -3.4259 -3.6164 5.8699 0
M  V30 55 H -4.3176 -2.9609 4.673 0
M  V30 56 H -0.9986 4.7202 1.3263 0
M  V30 57 H 1.75 4.9918 -1.9848 0
M  V30 58 H -0.9312 7.1784 1.5735 0
M  V30 59 H 1.8071 7.448 -1.7258 0
M  V30 60 H 0.4691 8.5476 0.0504 0
M  V30 END ATOM
M  V30 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 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 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 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 8 9
M  V30 30 1 28 29
M  V30 31 1 3 30
M  V30 32 1 4 31
M  V30 33 1 6 32
M  V30 34 1 6 33
M  V30 35 1 8 34
M  V30 36 1 8 35
M  V30 37 1 9 36
M  V30 38 1 9 37
M  V30 39 1 11 38
M  V30 40 1 12 39
M  V30 41 1 13 40
M  V30 42 1 13 41
M  V30 43 1 14 42
M  V30 44 1 15 43
M  V30 45 1 15 44
M  V30 46 1 17 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 18 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 22 53
M  V30 55 1 24 54
M  V30 56 1 24 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5362119

>  <SMILES>
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

>  <DRUGBANK_ID>
DB00722

$$$$
DB00640
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 0.639 -0.5591 -1.9982 0
M  V30 2 C 0.382 -0.8999 -0.6161 0 CFG=1
M  V30 3 C -0.5033 -0.9837 -2.7916 0 CFG=1
M  V30 4 N 0.8423 0.1813 0.2374 0
M  V30 5 C -1.1247 -1.1676 -0.5065 0 CFG=1
M  V30 6 C -1.4197 -1.7723 -1.866 0 CFG=2
M  V30 7 C -1.1685 0.2782 -3.3465 0
M  V30 8 C 0.6419 0.2636 1.5908 0
M  V30 9 C 1.5876 1.2698 -0.1314 0
M  V30 10 O -1.496 -2.0879 0.5206 0
M  V30 11 O -1.0289 -3.1524 -1.8537 0
M  V30 12 O -0.2667 0.9624 -4.2139 0
M  V30 13 N -0.033 -0.5963 2.3756 0
M  V30 14 C 1.2767 1.433 1.9772 0
M  V30 15 N 1.8558 2.0553 0.891 0
M  V30 16 C -0.0117 -0.1801 3.6626 0
M  V30 17 C 1.2192 1.7623 3.3417 0
M  V30 18 N 0.5606 0.9278 4.1782 0
M  V30 19 N 1.8013 2.8917 3.8678 0
M  V30 20 H 0.9802 -1.7817 -0.3566 0
M  V30 21 H -0.109 -1.5953 -3.6104 0
M  V30 22 H -1.6905 -0.2375 -0.3733 0
M  V30 23 H -2.4773 -1.7367 -2.142 0
M  V30 24 H -2.0679 0.0323 -3.9184 0
M  V30 25 H -1.4369 0.9758 -2.5468 0
M  V30 26 H 1.9097 1.4421 -1.1512 0
M  V30 27 H -1.1519 -1.7195 1.3648 0
M  V30 28 H -1.379 -3.5119 -1.011 0
M  V30 29 H 0.6072 0.9454 -3.7801 0
M  V30 30 H -0.5242 -0.8183 4.3779 0
M  V30 31 H 2.3032 3.5181 3.2548 0
M  V30 32 H 1.724 3.055 4.8586 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 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 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>
60961

>  <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

>  <DRUGBANK_ID>
DB00640

$$$$
DB00858
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.08 -4.7332 3.1268 0
M  V30 2 C 0.1666 -3.9826 2.1552 0
M  V30 3 C 1.5005 -3.6141 1.5185 0 CFG=1
M  V30 4 C -1.0765 -3.4716 1.4615 0
M  V30 5 C 1.5506 -2.1087 1.2109 0
M  V30 6 C 2.6732 -4.0111 2.4135 0
M  V30 7 C -0.9572 -1.967 1.2101 0 CFG=1
M  V30 8 C 0.3261 -1.5795 0.407 0 CFG=1
M  V30 9 C -2.2379 -1.4153 0.5738 0
M  V30 10 C 0.3696 -0.0067 0.3145 0 CFG=2
M  V30 11 C 0.3451 -2.2144 -1.0056 0
M  V30 12 C -2.1808 0.1042 0.4468 0
M  V30 13 C -0.9364 0.5785 -0.3152 0 CFG=1
M  V30 14 C 1.6469 0.5615 -0.3606 0
M  V30 15 C -0.8334 2.1074 -0.3216 0 CFG=1
M  V30 16 C 1.651 2.0974 -0.4709 0
M  V30 17 C 0.3708 2.6184 -1.1359 0 CFG=2
M  V30 18 C -2.0016 2.9299 -0.8593 0
M  V30 19 C 0.1429 4.1358 -0.9946 0 CFG=2
M  V30 20 C 0.3616 2.2092 -2.6309 0
M  V30 21 C -1.3789 4.303 -1.1709 0
M  V30 22 O 0.8677 4.8934 -1.9438 0
M  V30 23 H 1.5796 -4.1902 0.5895 0
M  V30 24 H -1.2263 -4.0413 0.5397 0
M  V30 25 H -1.9362 -3.6708 2.1125 0
M  V30 26 H 2.4783 -1.903 0.6634 0
M  V30 27 H 1.6181 -1.5539 2.1572 0
M  V30 28 H 2.6206 -3.5091 3.386 0
M  V30 29 H 2.6747 -5.0906 2.5991 0
M  V30 30 H 3.6278 -3.7506 1.9447 0
M  V30 31 H -0.8704 -1.4959 2.2022 0
M  V30 32 H -3.1047 -1.6829 1.1908 0
M  V30 33 H -2.4078 -1.8664 -0.4104 0
M  V30 34 H 0.4031 0.3626 1.3522 0
M  V30 35 H 0.2222 -3.3005 -0.9774 0
M  V30 36 H 1.2973 -2.0258 -1.5121 0
M  V30 37 H -0.4489 -1.83 -1.6504 0
M  V30 38 H -3.0886 0.4502 -0.061 0
M  V30 39 H -2.1934 0.5483 1.4505 0
M  V30 40 H -1.0368 0.2281 -1.3475 0
M  V30 41 H 1.7743 0.1328 -1.3591 0
M  V30 42 H 2.5329 0.2709 0.2143 0
M  V30 43 H -0.7011 2.4199 0.728 0
M  V30 44 H 2.5373 2.4247 -1.0274 0
M  V30 45 H 1.7484 2.518 0.5384 0
M  V30 46 H -2.4209 2.4857 -1.7689 0
M  V30 47 H -2.8124 3.0175 -0.129 0
M  V30 48 H 0.4357 4.4784 0.0059 0
M  V30 49 H 1.2509 2.5964 -3.1417 0
M  V30 50 H -0.5103 2.5989 -3.1656 0
M  V30 51 H 0.3619 1.1255 -2.7734 0
M  V30 52 H -1.6439 4.6302 -2.1825 0
M  V30 53 H -1.7546 5.0669 -0.4808 0
M  V30 54 H 0.6017 5.8231 -1.8404 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 7 8
M  V30 23 1 12 13
M  V30 24 1 16 17
M  V30 25 1 19 21
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 9 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 14 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 20 51
M  V30 55 1 21 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 3 7 8 10 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6011

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

>  <DRUGBANK_ID>
DB00858

$$$$
DB00169
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7615 -1.7351 7.4302 0
M  V30 2 C 3.8515 -2.3151 6.7093 0 CFG=2
M  V30 3 C 4.2187 -1.4447 5.4962 0
M  V30 4 C 3.5045 -3.7517 6.3079 0
M  V30 5 C 3.1803 -1.5429 4.3911 0
M  V30 6 C 2.4671 -3.8035 5.1832 0
M  V30 7 C 2.8704 -2.9227 4.026 0
M  V30 8 C 2.609 -0.4356 3.874 0
M  V30 9 C 3.004 -3.389 2.7749 0
M  V30 10 C 1.5429 -0.3914 2.892 0
M  V30 11 C 1.0368 0.7044 2.2928 0
M  V30 12 C -0.1067 0.6512 1.2975 0 CFG=1
M  V30 13 C 1.4989 2.1342 2.5132 0
M  V30 14 C 0.2766 1.2524 -0.0862 0 CFG=1
M  V30 15 C -0.7873 -0.6644 0.9335 0
M  V30 16 C 1.7994 2.8614 1.1966 0
M  V30 17 C -1.0693 1.0483 -0.8536 0 CFG=2
M  V30 18 C 0.6773 2.7258 0.1548 0
M  V30 19 C 1.4362 0.4857 -0.7674 0
M  V30 20 C -1.56 -0.3408 -0.3491 0
M  V30 21 C -1.095 1.1429 -2.4098 0 CFG=1
M  V30 22 C -2.538 0.9091 -2.9366 0
M  V30 23 C -0.5578 2.484 -2.9193 0
M  V30 24 C -2.6339 0.7686 -4.4622 0
M  V30 25 C -4.0505 0.3675 -4.8916 0
M  V30 26 C -4.181 0.0969 -6.4021 0
M  V30 27 C -3.9097 1.3432 -7.2459 0
M  V30 28 C -5.5798 -0.4415 -6.7131 0
M  V30 29 H 2.0538 -1.5366 6.7913 0
M  V30 30 H 4.6991 -2.3354 7.4032 0
M  V30 31 H 5.1873 -1.7689 5.0944 0
M  V30 32 H 4.3355 -0.4045 5.8246 0
M  V30 33 H 4.4175 -4.2627 5.9773 0
M  V30 34 H 3.1146 -4.2999 7.1736 0
M  V30 35 H 1.49 -3.4749 5.56 0
M  V30 36 H 2.3409 -4.8449 4.8631 0
M  V30 37 H 2.9513 0.5236 4.2532 0
M  V30 38 H 3.3321 -2.7485 1.9611 0
M  V30 39 H 2.7942 -4.4253 2.5305 0
M  V30 40 H 1.1096 -1.358 2.6475 0
M  V30 41 H -0.9002 1.278 1.7394 0
M  V30 42 H 2.3879 2.2008 3.1453 0
M  V30 43 H 0.7033 2.6728 3.0443 0
M  V30 44 H -1.4549 -1.015 1.7276 0
M  V30 45 H -0.066 -1.4643 0.7331 0
M  V30 46 H 2.7389 2.4814 0.7777 0
M  V30 47 H 1.9669 3.9251 1.4048 0
M  V30 48 H -1.7831 1.7955 -0.4738 0
M  V30 49 H 1.012 3.2083 -0.7665 0
M  V30 50 H -0.1939 3.2952 0.5037 0
M  V30 51 H 1.7567 0.9885 -1.6851 0
M  V30 52 H 1.1532 -0.535 -1.0437 0
M  V30 53 H 2.3179 0.4069 -0.1243 0
M  V30 54 H -2.6369 -0.3088 -0.1475 0
M  V30 55 H -1.3859 -1.1324 -1.0868 0
M  V30 56 H -0.4594 0.348 -2.8201 0
M  V30 57 H -3.1872 1.73 -2.6056 0
M  V30 58 H -2.9462 -0.0069 -2.4963 0
M  V30 59 H 0.5095 2.5875 -2.7177 0
M  V30 60 H -0.6568 2.5806 -4.0035 0
M  V30 61 H -1.0853 3.3244 -2.4562 0
M  V30 62 H -1.9189 0.0125 -4.8067 0
M  V30 63 H -2.3705 1.7169 -4.9382 0
M  V30 64 H -4.7569 1.1523 -4.5919 0
M  V30 65 H -4.3399 -0.54 -4.3462 0
M  V30 66 H -3.4539 -0.6745 -6.6853 0
M  V30 67 H -2.872 1.6749 -7.1454 0
M  V30 68 H -4.5637 2.1714 -6.9528 0
M  V30 69 H -4.081 1.1375 -8.3081 0
M  V30 70 H -5.7778 -1.3599 -6.1502 0
M  V30 71 H -6.3539 0.2889 -6.4538 0
M  V30 72 H -5.6788 -0.6769 -7.778 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 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 6 7
M  V30 29 1 16 18
M  V30 30 1 17 20
M  V30 31 1 1 29
M  V30 32 1 2 30
M  V30 33 1 3 31
M  V30 34 1 3 32
M  V30 35 1 4 33
M  V30 36 1 4 34
M  V30 37 1 6 35
M  V30 38 1 6 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 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 15 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 18 50
M  V30 53 1 19 51
M  V30 54 1 19 52
M  V30 55 1 19 53
M  V30 56 1 20 54
M  V30 57 1 20 55
M  V30 58 1 21 56
M  V30 59 1 22 57
M  V30 60 1 22 58
M  V30 61 1 23 59
M  V30 62 1 23 60
M  V30 63 1 23 61
M  V30 64 1 24 62
M  V30 65 1 24 63
M  V30 66 1 25 64
M  V30 67 1 25 65
M  V30 68 1 26 66
M  V30 69 1 27 67
M  V30 70 1 27 68
M  V30 71 1 27 69
M  V30 72 1 28 70
M  V30 73 1 28 71
M  V30 74 1 28 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 12 14 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5280795

>  <SMILES>
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

>  <DRUGBANK_ID>
DB00169

$$$$
DB00285
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0679 -2.5167 3.1467 0
M  V30 2 C -2.192 -1.8477 2.3364 0
M  V30 3 C -2.7263 -3.8521 3.494 0
M  V30 4 C -2.5439 -0.5264 2.0591 0
M  V30 5 C -1.0198 -2.3658 1.7891 0
M  V30 6 C -1.7378 0.272 1.2433 0
M  V30 7 C -0.2118 -1.568 0.9699 0
M  V30 8 C -0.5624 -0.2405 0.6786 0
M  V30 9 C 0.3416 0.6077 -0.2254 0 CFG=1
M  V30 10 C -0.3811 1.1387 -1.5285 0
M  V30 11 C 0.9925 1.7606 0.6031 0
M  V30 12 O -1.2544 2.2228 -1.1696 0
M  V30 13 C 0.6214 1.7143 -2.5627 0
M  V30 14 C -1.2186 0.0541 -2.2514 0
M  V30 15 N 1.8781 1.3063 1.7039 0
M  V30 16 C 1.496 0.6512 -3.2245 0
M  V30 17 C -0.3601 -1.038 -2.8859 0
M  V30 18 C 2.1369 2.4126 2.6281 0
M  V30 19 C 3.1439 0.7711 1.2031 0
M  V30 20 C 0.6564 -0.452 -3.8607 0
M  V30 21 H -2.6932 -4.4941 2.6076 0
M  V30 22 H -3.5102 -4.2368 4.1537 0
M  V30 23 H -1.7807 -3.8883 4.0451 0
M  V30 24 H -3.4526 -0.1098 2.4858 0
M  V30 25 H -0.6995 -3.3836 1.9812 0
M  V30 26 H -2.039 1.2998 1.0551 0
M  V30 27 H 0.7042 -1.993 0.5665 0
M  V30 28 H 1.1448 -0.0524 -0.5682 0
M  V30 29 H 1.5626 2.4328 -0.0465 0
M  V30 30 H 0.1852 2.3694 1.0315 0
M  V30 31 H -1.7871 2.4556 -1.9495 0
M  V30 32 H 1.2523 2.4906 -2.1188 0
M  V30 33 H 0.0584 2.2399 -3.3475 0
M  V30 34 H -1.8191 0.5299 -3.0398 0
M  V30 35 H -1.9606 -0.3917 -1.5807 0
M  V30 36 H 2.1186 1.1212 -3.9947 0
M  V30 37 H 2.1861 0.2172 -2.4928 0
M  V30 38 H -1.0062 -1.7456 -3.4182 0
M  V30 39 H 0.1605 -1.6116 -2.1117 0
M  V30 40 H 1.2009 2.7774 3.0658 0
M  V30 41 H 2.64 3.2529 2.1359 0
M  V30 42 H 2.7604 2.0787 3.4651 0
M  V30 43 H 3.6981 1.5068 0.6093 0
M  V30 44 H 2.9866 -0.1206 0.5894 0
M  V30 45 H 3.7823 0.4544 2.036 0
M  V30 46 H 0.1262 -0.0436 -4.7302 0
M  V30 47 H 1.3117 -1.2466 -4.2349 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 7 8
M  V30 21 1 17 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 7 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 13 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 46 1 19 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5656

>  <SMILES>
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

>  <DRUGBANK_ID>
DB00285

$$$$
DB00472
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.9935 6.0699 1.435 0
M  V30 2 C -2.8986 5.0816 1.6835 0
M  V30 3 F -3.9764 5.3566 0.8985 0
M  V30 4 F -3.3122 5.2735 2.9677 0
M  V30 5 C -2.3462 3.6994 1.4375 0
M  V30 6 C -1.3822 3.4814 0.442 0
M  V30 7 C -2.8154 2.6008 2.1693 0
M  V30 8 C -0.8819 2.1968 0.1962 0
M  V30 9 C -2.3144 1.3207 1.9201 0
M  V30 10 C -1.3391 1.1116 0.942 0
M  V30 11 O -0.9499 -0.1899 0.8012 0
M  V30 12 C 0.258 -0.4829 0.0812 0 CFG=1
M  V30 13 C 0.8981 -1.6829 0.767 0
M  V30 14 C -0.0823 -0.7769 -1.3917 0
M  V30 15 C 2.2436 -1.6343 1.1652 0
M  V30 16 C 0.1689 -2.8594 1.0054 0
M  V30 17 C 1.1661 -1.0072 -2.2456 0
M  V30 18 C 2.8439 -2.7358 1.7786 0
M  V30 19 C 0.7709 -3.959 1.6191 0
M  V30 20 N 0.7836 -1.1341 -3.654 0
M  V30 21 C 2.1083 -3.8974 2.0038 0
M  V30 22 C 1.9511 -1.3719 -4.4932 0
M  V30 23 H -1.016 4.3161 -0.1548 0
M  V30 24 H -3.5741 2.7346 2.9391 0
M  V30 25 H -0.151 2.0822 -0.5973 0
M  V30 26 H -2.6851 0.4761 2.4974 0
M  V30 27 H 0.9622 0.3553 0.1536 0
M  V30 28 H -0.6558 0.0635 -1.8029 0
M  V30 29 H -0.7548 -1.6423 -1.4633 0
M  V30 30 H 2.8361 -0.7366 1.0029 0
M  V30 31 H -0.8797 -2.9192 0.7202 0
M  V30 32 H 1.6844 -1.9157 -1.9185 0
M  V30 33 H 1.8506 -0.1591 -2.1248 0
M  V30 34 H 3.8859 -2.6861 2.0845 0
M  V30 35 H 0.1934 -4.8617 1.801 0
M  V30 36 H 0.1328 -1.913 -3.7603 0
M  V30 37 H 2.5755 -4.7529 2.4843 0
M  V30 38 H 2.4594 -2.3022 -4.2199 0
M  V30 39 H 2.6619 -0.5418 -4.4267 0
M  V30 40 H 1.6375 -1.4538 -5.5385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 9 10
M  V30 23 1 19 21
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 12 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 18 34
M  V30 36 1 19 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3386

>  <SMILES>
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00472

$$$$
DB00607
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3006 -1.3819 1.5446 0
M  V30 2 C -2.6507 -2.3179 0.6684 0
M  V30 3 C 0.0649 -2.4353 0.8922 0 CFG=1
M  V30 4 C -2.0105 -3.6073 0.1073 0 CFG=1
M  V30 5 C -3.7996 -2.548 1.6566 0
M  V30 6 C -3.1552 -1.4197 -0.4742 0
M  V30 7 N -0.602 -3.3161 -0.0657 0
M  V30 8 C 0.9066 -1.8912 -0.2976 0 CFG=1
M  V30 9 C -2.1346 -4.8179 1.0267 0
M  V30 10 C -0.0386 -2.7609 -1.1671 0
M  V30 11 N 0.8661 -0.4323 -0.5587 0
M  V30 12 O -1.4009 -5.1283 1.9518 0
M  V30 13 O -3.2224 -5.5692 0.7489 0
M  V30 14 O -0.3248 -2.8591 -2.3371 0
M  V30 15 C 1.533 0.4557 0.2552 0
M  V30 16 O 2.2272 0.0922 1.1977 0
M  V30 17 C 1.3611 1.896 -0.076 0
M  V30 18 C 1.5625 2.3215 -1.4001 0
M  V30 19 C 1.0113 2.8343 0.9361 0
M  V30 20 O 1.8623 1.4351 -2.4034 0
M  V30 21 C 1.3941 3.6569 -1.7501 0
M  V30 22 C 0.8674 4.1969 0.5639 0
M  V30 23 C 0.7716 2.5033 2.2932 0
M  V30 24 C 3.2839 1.3305 -2.5674 0
M  V30 25 C 1.0595 4.5878 -0.7704 0
M  V30 26 C 0.5202 5.1583 1.5277 0
M  V30 27 C 0.4252 3.4712 3.2387 0
M  V30 28 C 3.5577 0.1949 -3.5356 0
M  V30 29 C 0.3023 4.7992 2.8564 0
M  V30 30 H 0.6304 -2.9774 1.6555 0
M  V30 31 H -2.4289 -3.8758 -0.8704 0
M  V30 32 H -4.6068 -3.1203 1.1851 0
M  V30 33 H -4.2345 -1.6 1.996 0
M  V30 34 H -3.4794 -3.0957 2.5499 0
M  V30 35 H -3.5772 -0.4808 -0.0958 0
M  V30 36 H -2.3649 -1.1631 -1.1874 0
M  V30 37 H -3.9481 -1.9262 -1.0372 0
M  V30 38 H 1.9377 -2.2659 -0.3224 0
M  V30 39 H 0.3656 -0.0677 -1.3643 0
M  V30 40 H -3.1756 -6.3042 1.3978 0
M  V30 41 H 1.5225 3.9745 -2.7812 0
M  V30 42 H 0.8524 1.4731 2.6371 0
M  V30 43 H 3.7759 1.1173 -1.6105 0
M  V30 44 H 3.6813 2.2666 -2.9772 0
M  V30 45 H 0.9394 5.6301 -1.0609 0
M  V30 46 H 0.4117 6.2047 1.2487 0
M  V30 47 H 0.2531 3.1799 4.2719 0
M  V30 48 H 4.6317 0.0751 -3.7026 0
M  V30 49 H 3.1524 -0.7461 -3.149 0
M  V30 50 H 3.0685 0.3817 -4.4974 0
M  V30 51 H 0.0338 5.5554 3.5893 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 4 7
M  V30 30 1 8 10
M  V30 31 1 22 25
M  V30 32 2 27 29
M  V30 33 1 3 30
M  V30 34 1 4 31
M  V30 35 1 5 32
M  V30 36 1 5 33
M  V30 37 1 5 34
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 6 37
M  V30 41 1 8 38
M  V30 42 1 11 39
M  V30 43 1 13 40
M  V30 44 1 21 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 24 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 27 47
M  V30 51 1 28 48
M  V30 52 1 28 49
M  V30 53 1 28 50
M  V30 54 1 29 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8982

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O

>  <DRUGBANK_ID>
DB00607

$$$$
DB00571
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1781 -0.3925 0.0785 0
M  V30 2 C -1.524 -0.6358 1.3871 0
M  V30 3 C 0.2194 -0.3417 -0.2426 0
M  V30 4 C -2.9111 -0.7909 1.6465 0
M  V30 5 C -0.6019 -0.7233 2.4358 0
M  V30 6 C 0.325 -0.121 -1.7574 0 CFG=1
M  V30 7 C -3.3411 -1.0376 2.9738 0
M  V30 8 C -3.8957 -0.7129 0.6363 0
M  V30 9 C -1.0365 -0.9668 3.7375 0
M  V30 10 O -0.2188 1.1669 -2.0999 0
M  V30 11 C 1.7736 -0.2077 -2.2714 0
M  V30 12 C -2.3946 -1.1232 4.0041 0
M  V30 13 C -4.7103 -1.1943 3.2484 0
M  V30 14 C -5.2531 -0.8706 0.9241 0
M  V30 15 N 2.6296 0.7988 -1.629 0
M  V30 16 C -5.66 -1.1111 2.2305 0
M  V30 17 C 4.0004 0.811 -2.148 0
M  V30 18 C 4.8669 1.5775 -1.1466 0
M  V30 19 C 4.1001 1.4683 -3.5259 0
M  V30 20 H 0.7014 -1.2875 0.0297 0
M  V30 21 H 0.6743 0.5009 0.2906 0
M  V30 22 H 0.4642 -0.6009 2.2762 0
M  V30 23 H -0.2881 -0.8637 -2.2812 0
M  V30 24 H -3.6034 -0.5272 -0.395 0
M  V30 25 H -0.3144 -1.0324 4.5476 0
M  V30 26 H -1.0585 1.2367 -1.6066 0
M  V30 27 H 2.1686 -1.2115 -2.0783 0
M  V30 28 H 1.7558 -0.046 -3.3545 0
M  V30 29 H -2.7103 -1.3115 5.0282 0
M  V30 30 H -5.0491 -1.3834 4.2648 0
M  V30 31 H -5.9879 -0.8053 0.1262 0
M  V30 32 H 2.1902 1.7137 -1.7704 0
M  V30 33 H -6.7151 -1.2344 2.4594 0
M  V30 34 H 4.3875 -0.2136 -2.2056 0
M  V30 35 H 4.8294 1.1099 -0.1561 0
M  V30 36 H 4.5399 2.6185 -1.0424 0
M  V30 37 H 5.9141 1.5851 -1.468 0
M  V30 38 H 3.6986 2.4879 -3.5143 0
M  V30 39 H 3.5569 0.8987 -4.2861 0
M  V30 40 H 5.1453 1.5258 -3.8493 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 9 12
M  V30 20 2 14 16
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 9 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 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4946

>  <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2

>  <DRUGBANK_ID>
DB00571

$$$$
DB00126
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 1.027 3.2419 -0.0789 0
M  V30 2 C 0.4139 2.2253 0.1855 0
M  V30 3 O 0.997 1.0328 0.5262 0
M  V30 4 C -1.0474 2.0444 0.1875 0
M  V30 5 C -0.0171 0.0322 0.7321 0 CFG=1
M  V30 6 O -1.9781 3.0072 -0.0756 0
M  V30 7 C -1.2815 0.7747 0.4984 0
M  V30 8 C 0.2331 -1.1436 -0.2265 0 CFG=1
M  V30 9 O -2.5358 0.2329 0.6281 0
M  V30 10 O 0.2889 -0.7106 -1.5978 0
M  V30 11 C 1.5518 -1.8586 0.0885 0
M  V30 12 O 1.6747 -3.0079 -0.7485 0
M  V30 13 H 0.0375 -0.3021 1.7745 0
M  V30 14 H -2.8453 2.5658 -9.0E-4 0
M  V30 15 H -0.5896 -1.8653 -0.1658 0
M  V30 16 H -2.4695 -0.7275 0.7779 0
M  V30 17 H 0.9714 -0.014 -1.6603 0
M  V30 18 H 1.5864 -2.1925 1.1297 0
M  V30 19 H 2.4159 -1.2167 -0.1099 0
M  V30 20 H 1.4331 -2.717 -1.6501 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 5 7
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 10 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54670067

>  <SMILES>
[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO

>  <DRUGBANK_ID>
DB00126

$$$$
DB00874
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1561 -0.5466 -1.0153 0
M  V30 2 C 0.0058 0.8161 -0.9894 0
M  V30 3 C 0.1319 -1.158 0.2521 0
M  V30 4 C -0.7337 1.6765 -0.1606 0
M  V30 5 C 0.9262 1.3269 -1.9085 0
M  V30 6 C 0.6836 -2.5634 -0.0043 0 CFG=1
M  V30 7 O -1.6557 1.0976 0.6714 0
M  V30 8 C -0.4924 3.0531 -0.2409 0
M  V30 9 C 1.1525 2.6987 -1.9823 0
M  V30 10 O 2.0349 -2.4827 -0.4882 0
M  V30 11 C 0.6833 -3.4027 1.2747 0
M  V30 12 C -2.5186 1.9654 1.3943 0
M  V30 13 C 0.4475 3.5599 -1.1454 0
M  V30 14 O 1.2139 -4.6996 0.9853 0
M  V30 15 H -0.8033 -1.2328 0.8167 0
M  V30 16 H 0.8658 -0.5715 0.8208 0
M  V30 17 H 1.4731 0.6466 -2.5561 0
M  V30 18 H 0.1091 -3.068 -0.7893 0
M  V30 19 H -1.0217 3.764 0.3844 0
M  V30 20 H 1.8769 3.0925 -2.69 0
M  V30 21 H 2.424 -3.3667 -0.3401 0
M  V30 22 H -0.3227 -3.5187 1.6894 0
M  V30 23 H 1.3319 -2.9551 2.0345 0
M  V30 24 H -1.9583 2.5551 2.1271 0
M  V30 25 H -3.2317 1.3441 1.9449 0
M  V30 26 H -3.0917 2.6101 0.7197 0
M  V30 27 H 0.624 4.6314 -1.1996 0
M  V30 28 H 0.5641 -5.1611 0.4256 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 11 14
M  V30 14 1 9 13
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 5 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 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3516

>  <SMILES>
COC1=CC=CC=C1OCC(O)CO

>  <DRUGBANK_ID>
DB00874

$$$$
DB00540
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 N 3.968 -1.7444 0.7926 0
M  V30 2 C 2.9355 -1.2129 -0.1035 0
M  V30 3 C 5.2778 -1.2033 0.4558 0
M  V30 4 C 1.5562 -1.7766 0.2726 0
M  V30 5 C 0.4878 -1.2606 -0.6583 0
M  V30 6 C -0.6304 -0.5592 -0.3629 0
M  V30 7 C -1.0032 -0.1843 1.0232 0
M  V30 8 C -1.3874 -0.0517 -1.5294 0
M  V30 9 C -1.2425 1.1496 1.4146 0
M  V30 10 C -1.1989 -1.2176 1.9614 0
M  V30 11 C -1.3648 1.3271 -1.7995 0
M  V30 12 C -2.1168 -0.9159 -2.3553 0
M  V30 13 C -1.6206 1.4014 2.752 0
M  V30 14 C -1.195 2.3646 0.5027 0
M  V30 15 C -1.569 -0.9451 3.2778 0
M  V30 16 C -2.0721 1.8224 -2.9029 0
M  V30 17 C -0.583 2.2502 -0.8971 0
M  V30 18 C -2.8182 -0.4117 -3.4504 0
M  V30 19 C -1.7729 0.3681 3.6756 0
M  V30 20 C -2.7945 0.9549 -3.7238 0
M  V30 21 H 3.7387 -1.4922 1.7543 0
M  V30 22 H 2.9105 -0.1174 -0.0413 0
M  V30 23 H 3.1713 -1.4859 -1.1394 0
M  V30 24 H 5.3002 -0.1133 0.5559 0
M  V30 25 H 5.5685 -1.4759 -0.5637 0
M  V30 26 H 6.029 -1.619 1.1344 0
M  V30 27 H 1.5711 -2.8712 0.204 0
M  V30 28 H 1.3508 -1.5244 1.3167 0
M  V30 29 H 0.7015 -1.4679 -1.7085 0
M  V30 30 H -1.0655 -2.2557 1.6628 0
M  V30 31 H -2.1445 -1.9817 -2.1437 0
M  V30 32 H -1.8148 2.4223 3.0775 0
M  V30 33 H -0.6284 3.1446 1.0296 0
M  V30 34 H -2.2251 2.7337 0.4022 0
M  V30 35 H -1.705 -1.7591 3.9843 0
M  V30 36 H -2.0676 2.8859 -3.1289 0
M  V30 37 H 0.4626 1.9218 -0.8431 0
M  V30 38 H -0.5535 3.2525 -1.3434 0
M  V30 39 H -3.3847 -1.0847 -4.0882 0
M  V30 40 H -2.0679 0.59 4.6976 0
M  V30 41 H -3.3425 1.3465 -4.5769 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 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 14 17
M  V30 21 1 15 19
M  V30 22 1 18 20
M  V30 23 1 1 21
M  V30 24 1 2 22
M  V30 25 1 2 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 10 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4543

>  <SMILES>
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00540

$$$$
DB00396
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5271 2.1707 5.7966 0
M  V30 2 C 1.1128 2.031 4.6486 0
M  V30 3 C 2.0705 1.7366 3.5585 0
M  V30 4 C -0.3331 2.2344 4.2831 0
M  V30 5 C 1.6639 1.5348 2.2922 0
M  V30 6 C -0.7199 1.3292 3.1224 0
M  V30 7 C 0.1895 1.4911 1.8679 0 CFG=2
M  V30 8 C 2.6916 1.3641 1.1984 0
M  V30 9 C -0.0478 0.2528 0.9202 0 CFG=2
M  V30 10 C -0.1516 2.8278 1.1716 0
M  V30 11 C 2.418 0.134 0.3428 0
M  V30 12 C 0.9966 0.1636 -0.2346 0 CFG=1
M  V30 13 C -1.5015 0.136 0.3897 0
M  V30 14 C 0.7048 -1.0887 -1.069 0 CFG=1
M  V30 15 C -1.7212 -1.0639 -0.5492 0
M  V30 16 C -0.7057 -1.0834 -1.7014 0 CFG=2
M  V30 17 C 1.621 -1.4166 -2.2402 0
M  V30 18 C -0.6339 -2.408 -2.5005 0 CFG=2
M  V30 19 C -0.9645 0.113 -2.6519 0
M  V30 20 C 0.8095 -2.4269 -3.0667 0
M  V30 21 C -1.7031 -2.5892 -3.576 0
M  V30 22 O -1.4738 -2.4194 -4.7736 0
M  V30 23 C -3.0909 -2.9513 -3.1127 0
M  V30 24 H 3.1162 1.7529 3.8462 0
M  V30 25 H -0.4908 3.291 4.0447 0
M  V30 26 H -0.95 1.9852 5.1536 0
M  V30 27 H -1.7688 1.5225 2.8676 0
M  V30 28 H -0.6728 0.2893 3.4753 0
M  V30 29 H 3.7039 1.2851 1.6137 0
M  V30 30 H 2.6886 2.2598 0.565 0
M  V30 31 H 0.1117 -0.6457 1.5387 0
M  V30 32 H 0.1437 3.6876 1.7845 0
M  V30 33 H -1.2268 2.9237 0.9872 0
M  V30 34 H 0.3574 2.9359 0.2088 0
M  V30 35 H 2.5634 -0.7735 0.943 0
M  V30 36 H 3.1551 0.1005 -0.4677 0
M  V30 37 H 0.9185 1.0492 -0.8745 0
M  V30 38 H -1.7896 1.053 -0.1338 0
M  V30 39 H -2.1981 0.0299 1.2287 0
M  V30 40 H 0.7715 -1.9486 -0.381 0
M  V30 41 H -1.6411 -1.9876 0.0384 0
M  V30 42 H -2.7466 -1.0299 -0.9326 0
M  V30 43 H 2.5732 -1.8467 -1.9135 0
M  V30 44 H 1.8468 -0.525 -2.8357 0
M  V30 45 H -0.7244 -3.265 -1.8182 0
M  V30 46 H -0.8359 1.0809 -2.1604 0
M  V30 47 H -1.992 0.0894 -3.0326 0
M  V30 48 H -0.2992 0.1072 -3.5212 0
M  V30 49 H 0.8671 -2.1674 -4.1287 0
M  V30 50 H 1.2323 -3.4331 -2.9627 0
M  V30 51 H -3.0388 -3.6343 -2.2611 0
M  V30 52 H -3.6356 -2.0464 -2.8367 0
M  V30 53 H -3.6221 -3.4596 -3.9225 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 6 7
M  V30 24 1 11 12
M  V30 25 1 15 16
M  V30 26 1 18 20
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 23 51
M  V30 55 1 23 52
M  V30 56 1 23 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5994

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

>  <DRUGBANK_ID>
DB00396

$$$$
DB00420
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.1607 1.1257 -3.2996 0
M  V30 2 C -1.6366 1.121 -2.3018 0
M  V30 3 C 1.0573 1.7388 -2.154 0
M  V30 4 C -1.6157 1.2609 -0.9002 0
M  V30 5 C -2.8538 0.9451 -2.9839 0
M  V30 6 C 0.8305 1.8253 -0.7666 0
M  V30 7 C 2.2931 2.1277 -2.7012 0
M  V30 8 N -0.3982 1.4146 -0.1833 0
M  V30 9 C -2.8587 1.2763 -0.2344 0
M  V30 10 C -4.0638 0.9356 -2.2955 0
M  V30 11 C 1.8614 2.376 0.0223 0
M  V30 12 C 3.3048 2.6366 -1.8917 0
M  V30 13 C -0.2855 0.6259 1.0685 0
M  V30 14 C -4.0665 1.1105 -0.9193 0
M  V30 15 C 3.0845 2.7707 -0.5286 0
M  V30 16 C -0.0035 -0.8543 0.7682 0
M  V30 17 C 0.202 -1.6383 2.0704 0
M  V30 18 N 0.3147 -3.0924 1.8672 0
M  V30 19 C 0.3141 -3.7826 3.1599 0
M  V30 20 C 1.5161 -3.4575 1.1135 0
M  V30 21 H -2.8633 0.8205 -4.0646 0
M  V30 22 H 2.4689 2.0433 -3.7716 0
M  V30 23 H -2.9145 1.4527 0.8353 0
M  V30 24 H -4.9979 0.8047 -2.8348 0
M  V30 25 H 1.7167 2.5456 1.0852 0
M  V30 26 H 4.2519 2.9413 -2.3282 0
M  V30 27 H -1.1888 0.7073 1.6819 0
M  V30 28 H 0.5014 1.0116 1.7244 0
M  V30 29 H -5.0064 1.1273 -0.3735 0
M  V30 30 H 3.8564 3.1927 0.1096 0
M  V30 31 H 0.8868 -0.9309 0.1343 0
M  V30 32 H -0.8391 -1.2864 0.204 0
M  V30 33 H 1.0833 -1.2526 2.5999 0
M  V30 34 H -0.6658 -1.4434 2.7142 0
M  V30 35 H -0.6074 -3.5671 3.7124 0
M  V30 36 H 1.1673 -3.4919 3.7836 0
M  V30 37 H 0.3436 -4.8687 3.0177 0
M  V30 38 H 2.4311 -3.0916 1.593 0
M  V30 39 H 1.4773 -3.0691 0.0911 0
M  V30 40 H 1.5931 -4.5467 1.0165 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 6 8
M  V30 21 1 10 14
M  V30 22 1 12 15
M  V30 23 1 5 21
M  V30 24 1 7 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 11 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4926

>  <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00420

$$$$
DB00833
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.2473 0.9896 5.5345 0
M  V30 2 C 0.2836 1.2184 3.8112 0
M  V30 3 C 1.3952 1.6041 3.1538 0
M  V30 4 C -1.0415 0.9233 3.1476 0
M  V30 5 N 1.3613 1.846 1.8165 0
M  V30 6 C 2.6965 1.7463 3.8514 0
M  V30 7 S -0.8906 0.5521 1.364 0
M  V30 8 C 2.2522 1.9129 0.8097 0
M  V30 9 C 0.1587 1.9963 1.0275 0 CFG=2
M  V30 10 O 3.2498 0.9176 4.5494 0
M  V30 11 O 3.2268 2.9638 3.6279 0
M  V30 12 O 3.4569 1.8349 0.7729 0
M  V30 13 C 1.085 1.9838 -0.2289 0 CFG=2
M  V30 14 N 0.9877 0.8331 -1.1651 0
M  V30 15 C -0.0221 0.7705 -2.1042 0
M  V30 16 O -0.8715 1.6587 -2.2 0
M  V30 17 C -0.0062 -0.498 -2.9975 0 CFG=2
M  V30 18 N -0.4506 -0.1493 -4.3586 0
M  V30 19 C -0.8502 -1.6168 -2.4155 0
M  V30 20 C -2.1656 -1.3963 -1.9752 0
M  V30 21 C -0.3281 -2.9187 -2.3427 0
M  V30 22 C -2.9274 -2.4439 -1.4546 0
M  V30 23 C -1.0928 -3.965 -1.8232 0
M  V30 24 C -2.3907 -3.7267 -1.377 0
M  V30 25 H -1.7198 1.7737 3.2778 0
M  V30 26 H -1.5124 0.0462 3.6043 0
M  V30 27 H -0.3389 2.9604 1.187 0
M  V30 28 H 4.1033 2.9219 4.0639 0
M  V30 29 H 1.0912 2.9342 -0.778 0
M  V30 30 H 1.6483 0.066 -1.1016 0
M  V30 31 H 1.0359 -0.8316 -3.0747 0
M  V30 32 H -0.7107 -1.0046 -4.8468 0
M  V30 33 H -1.3106 0.3968 -4.2685 0
M  V30 34 H -2.6088 -0.4028 -2.0278 0
M  V30 35 H 0.6798 -3.1305 -2.6935 0
M  V30 36 H -3.9411 -2.2566 -1.1092 0
M  V30 37 H -0.6764 -4.9678 -1.7684 0
M  V30 38 H -2.9853 -4.5411 -0.9715 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 7 9
M  V30 25 1 9 13
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 9 27
M  V30 30 1 11 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 39 1 23 37
M  V30 40 1 24 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
51039

>  <SMILES>
[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00833

$$$$
DB00683
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 Cl -1.9611 -4.4167 -0.1633 0
M  V30 2 C -0.8021 -3.1474 -0.2376 0
M  V30 3 C -1.2291 -1.8327 -0.4175 0
M  V30 4 C 0.5543 -3.4453 -0.133 0
M  V30 5 C -0.2908 -0.7897 -0.4737 0
M  V30 6 C 1.4993 -2.4205 -0.2082 0
M  V30 7 C -0.8036 0.6048 -0.6746 0
M  V30 8 C 1.0785 -1.0914 -0.3646 0
M  V30 9 N -0.3262 1.4454 -1.5341 0
M  V30 10 C -1.955 1.0688 0.1571 0
M  V30 11 N 2.0499 -0.0738 -0.5017 0
M  V30 12 C 0.8337 1.0915 -2.3431 0
M  V30 13 C -2.0748 0.719 1.5043 0
M  V30 14 C -2.9185 1.9062 -0.4202 0
M  V30 15 C 1.9982 0.9217 -1.4509 0
M  V30 16 C 3.2144 0.1295 0.2234 0
M  V30 17 F -1.1492 -0.0416 2.1073 0
M  V30 18 C -3.1538 1.1677 2.2631 0
M  V30 19 C -4.0013 2.3576 0.339 0
M  V30 20 C 3.1718 1.6233 -1.3153 0
M  V30 21 N 3.9244 1.1166 -0.2923 0
M  V30 22 C 3.5909 -0.6224 1.4484 0
M  V30 23 C -4.1211 1.9852 1.6787 0
M  V30 24 H -2.2919 -1.629 -0.5231 0
M  V30 25 H 0.8833 -4.4747 -0.0112 0
M  V30 26 H 2.5541 -2.6832 -0.1765 0
M  V30 27 H 1.0219 1.9079 -3.0495 0
M  V30 28 H 0.6446 0.1981 -2.9502 0
M  V30 29 H -2.8268 2.2108 -1.4607 0
M  V30 30 H -3.2282 0.8849 3.3088 0
M  V30 31 H -4.7472 3.0067 -0.1145 0
M  V30 32 H 3.5048 2.4791 -1.8884 0
M  V30 33 H 4.2683 -0.0208 2.0637 0
M  V30 34 H 4.1122 -1.5479 1.1886 0
M  V30 35 H 2.7172 -0.8612 2.0622 0
M  V30 36 H -4.9618 2.3419 2.2693 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 6 8
M  V30 24 1 12 15
M  V30 25 1 19 23
M  V30 26 1 20 21
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 12 27
M  V30 31 1 12 28
M  V30 32 1 14 29
M  V30 33 1 18 30
M  V30 34 1 19 31
M  V30 35 1 20 32
M  V30 36 1 22 33
M  V30 37 1 22 34
M  V30 38 1 22 35
M  V30 39 1 23 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4192

>  <SMILES>
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

>  <DRUGBANK_ID>
DB00683

$$$$
DB00192
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 -2.2973 -3.1697 -0.8709 0
M  V30 2 C -1.5737 -2.2746 -1.3041 0
M  V30 3 N -1.7505 -1.89 -2.6069 0
M  V30 4 C -0.4729 -1.5373 -0.483 0
M  V30 5 C -0.5182 -1.9807 0.9906 0
M  V30 6 C 0.9254 -2.0319 -0.8988 0
M  V30 7 C -0.6259 0.0017 -0.6231 0
M  V30 8 C 0.6709 -2.6573 1.3352 0
M  V30 9 C -1.5318 -1.7906 1.9217 0
M  V30 10 C 1.5484 -2.6914 0.1853 0
M  V30 11 C 1.5809 -1.89 -2.1158 0
M  V30 12 C 0.3344 0.8472 0.2345 0
M  V30 13 C 0.8543 -3.1481 2.6185 0
M  V30 14 C -1.3452 -2.2859 3.2133 0
M  V30 15 C 2.8203 -3.2263 0.0512 0
M  V30 16 C 2.8623 -2.4298 -2.2481 0
M  V30 17 C 0.2722 2.3499 -0.0796 0
M  V30 18 C -0.1627 -2.9586 3.5592 0
M  V30 19 C 3.4756 -3.0945 -1.1755 0
M  V30 20 N -1.0303 2.9187 0.262 0
M  V30 21 C -1.1623 4.3677 0.0539 0
M  V30 22 C -1.0824 4.7633 -1.4216 0
M  V30 23 C -0.1865 5.1879 0.8989 0
M  V30 24 H -2.4604 -2.3827 -3.1336 0
M  V30 25 H -1.1957 -1.1915 -3.0754 0
M  V30 26 H -1.6602 0.2712 -0.3718 0
M  V30 27 H -0.4842 0.2951 -1.6709 0
M  V30 28 H -2.4535 -1.2831 1.6553 0
M  V30 29 H 1.126 -1.3756 -2.9541 0
M  V30 30 H 0.1258 0.6969 1.3004 0
M  V30 31 H 1.3668 0.5199 0.0654 0
M  V30 32 H 1.7634 -3.6693 2.8982 0
M  V30 33 H -2.1268 -2.1552 3.9581 0
M  V30 34 H 3.3062 -3.7351 0.8771 0
M  V30 35 H 3.3936 -2.3361 -3.1926 0
M  V30 36 H 0.4993 2.499 -1.1408 0
M  V30 37 H 1.0629 2.8344 0.5028 0
M  V30 38 H -0.0391 -3.3392 4.5703 0
M  V30 39 H 4.4735 -3.5088 -1.2993 0
M  V30 40 H -1.7635 2.446 -0.2637 0
M  V30 41 H -2.1711 4.6268 0.4005 0
M  V30 42 H -1.7853 4.1779 -2.0243 0
M  V30 43 H -0.0774 4.6204 -1.8315 0
M  V30 44 H -1.3424 5.8204 -1.5472 0
M  V30 45 H 0.8467 5.087 0.5513 0
M  V30 46 H -0.2279 4.8856 1.9511 0
M  V30 47 H -0.445 6.2518 0.8521 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 8 10
M  V30 24 1 14 18
M  V30 25 1 16 19
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
52195

>  <SMILES>
CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12

>  <DRUGBANK_ID>
DB00192

$$$$
DB00624
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.446 -1.848 -5.552 0
M  V30 2 C -1.4408 -1.3756 -4.4179 0
M  V30 3 C -0.9841 -2.2096 -3.2829 0
M  V30 4 C -1.967 0.0019 -4.1159 0
M  V30 5 C -0.9222 -1.7281 -2.0282 0
M  V30 6 C -1.2112 0.6147 -2.9457 0
M  V30 7 C -1.217 -0.267 -1.6614 0 CFG=2
M  V30 8 C -0.5716 -2.6581 -0.8904 0
M  V30 9 C -0.0967 0.2673 -0.6878 0 CFG=2
M  V30 10 C -2.6208 -0.2054 -1.0182 0
M  V30 11 C 0.5368 -2.0943 -0.011 0
M  V30 12 C 0.1757 -0.6972 0.5093 0 CFG=1
M  V30 13 C -0.3192 1.7308 -0.2149 0
M  V30 14 C 1.3018 -0.1123 1.3675 0 CFG=1
M  V30 15 C 0.7639 2.2371 0.7548 0
M  V30 16 C 0.9558 1.2774 1.9357 0 CFG=2
M  V30 17 C 1.7829 -0.8876 2.5912 0
M  V30 18 C 2.2254 1.5295 2.7726 0 CFG=2
M  V30 19 C -0.3015 1.3114 2.8412 0
M  V30 20 C 2.5072 0.171 3.4424 0
M  V30 21 O 2.0755 2.5482 3.7423 0
M  V30 22 H -0.7613 -3.2421 -3.5293 0
M  V30 23 H -3.0406 -0.0675 -3.9144 0
M  V30 24 H -1.8261 0.6298 -5.0026 0
M  V30 25 H -1.6375 1.6036 -2.7382 0
M  V30 26 H -0.1737 0.7852 -3.2662 0
M  V30 27 H -0.2586 -3.6411 -1.2632 0
M  V30 28 H -1.469 -2.8313 -0.2836 0
M  V30 29 H 0.8374 0.2883 -1.2727 0
M  V30 30 H -3.3719 -0.7025 -1.6433 0
M  V30 31 H -2.6506 -0.6939 -0.0393 0
M  V30 32 H -2.9564 0.8277 -0.8799 0
M  V30 33 H 0.7018 -2.7795 0.8285 0
M  V30 34 H 1.4754 -2.0554 -0.5789 0
M  V30 35 H -0.7286 -0.7942 1.12 0
M  V30 36 H -1.2984 1.83 0.2638 0
M  V30 37 H -0.3303 2.4048 -1.0785 0
M  V30 38 H 2.1812 -0.0096 0.7093 0
M  V30 39 H 0.5 3.2406 1.1099 0
M  V30 40 H 1.7051 2.3441 0.2 0
M  V30 41 H 0.944 -1.318 3.1495 0
M  V30 42 H 2.4558 -1.7072 2.3196 0
M  V30 43 H 3.0742 1.7958 2.1301 0
M  V30 44 H -0.1949 0.6792 3.7284 0
M  V30 45 H -1.2054 0.9801 2.3235 0
M  V30 46 H -0.494 2.3311 3.1949 0
M  V30 47 H 3.5861 -0.0195 3.4651 0
M  V30 48 H 2.1577 0.1413 4.4807 0
M  V30 49 H 1.8697 3.3731 3.2705 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 11 12
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 15 40
M  V30 44 1 17 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 20 48
M  V30 52 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6013

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

>  <DRUGBANK_ID>
DB00624

$$$$
DB00303
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.5371 -1.699 -0.6469 0
M  V30 2 C -0.0846 -1.8071 -0.084 0
M  V30 3 C 1.355 -2.0361 -2.4439 0 CFG=2
M  V30 4 C -0.8953 -2.8782 -0.0565 0
M  V30 5 C -0.7779 -0.5878 0.5067 0 CFG=1
M  V30 6 C 2.6725 -1.7486 -3.1649 0
M  V30 7 C 0.4104 -1.0804 -3.1669 0
M  V30 8 N -2.1247 -2.5433 0.4464 0
M  V30 9 C -0.582 -4.2747 -0.4404 0
M  V30 10 C -2.2088 -1.1052 0.7562 0 CFG=1
M  V30 11 C -0.1388 -0.0573 1.7836 0
M  V30 12 N 2.6892 -0.2906 -3.3696 0
M  V30 13 C 1.2706 0.1181 -3.5687 0 CFG=2
M  V30 14 C -2.6498 -2.9903 1.6172 0
M  V30 15 O 0.5205 -4.7767 -0.5645 0
M  V30 16 O -1.695 -4.9844 -0.7039 0
M  V30 17 C -2.8458 -1.547 2.1232 0 CFG=2
M  V30 18 C 0.9152 1.3433 -2.7004 0
M  V30 19 O -2.7414 -4.0912 2.1103 0
M  V30 20 C -4.2803 -1.1511 2.4387 0 CFG=2
M  V30 21 O -0.1436 1.9439 -2.8636 0
M  V30 22 N 1.8646 1.5991 -1.7316 0
M  V30 23 O -5.0972 -1.2911 1.2813 0
M  V30 24 C -4.3343 0.2993 2.897 0
M  V30 25 C 1.8426 2.5617 -0.7117 0
M  V30 26 C 2.8693 2.5099 0.2375 0
M  V30 27 C 0.8613 3.5481 -0.5979 0
M  V30 28 C 2.9107 3.4299 1.2942 0
M  V30 29 C 0.8986 4.4684 0.4537 0
M  V30 30 C 4.0204 3.3246 2.2708 0
M  V30 31 C 1.9199 4.411 1.4007 0
M  V30 32 O 4.9298 2.5172 2.2322 0
M  V30 33 O 3.939 4.2363 3.2559 0
M  V30 34 H 1.0522 -3.0776 -2.5818 0
M  V30 35 H -0.8127 0.2138 -0.2413 0
M  V30 36 H 2.6743 -2.2454 -4.1433 0
M  V30 37 H 3.5593 -2.0863 -2.6193 0
M  V30 38 H -0.4834 -0.8162 -2.5952 0
M  V30 39 H 0.0627 -1.5757 -4.0837 0
M  V30 40 H -2.9177 -0.6063 0.0806 0
M  V30 41 H -0.7694 0.7132 2.2401 0
M  V30 42 H 0.8381 0.391 1.5783 0
M  V30 43 H 0.0132 -0.8499 2.5242 0
M  V30 44 H 3.2383 -0.0581 -4.1982 0
M  V30 45 H 1.1004 0.3899 -4.6166 0
M  V30 46 H -1.3723 -5.8923 -0.8702 0
M  V30 47 H -2.2041 -1.3648 2.9958 0
M  V30 48 H -4.6826 -1.801 3.224 0
M  V30 49 H 2.6516 0.9499 -1.7693 0
M  V30 50 H -6.0247 -1.1832 1.5587 0
M  V30 51 H -3.723 0.4578 3.7908 0
M  V30 52 H -3.9743 0.9735 2.1117 0
M  V30 53 H -5.3651 0.5944 3.1198 0
M  V30 54 H 3.6418 1.7462 0.1669 0
M  V30 55 H 0.0538 3.6309 -1.3193 0
M  V30 56 H 0.1289 5.233 0.5283 0
M  V30 57 H 1.9362 5.135 2.2116 0
M  V30 58 H 4.7237 4.0488 3.8127 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 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 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 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 1 28 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 8 10
M  V30 34 1 12 13
M  V30 35 1 14 17
M  V30 36 1 29 31
M  V30 37 1 3 34
M  V30 38 1 5 35
M  V30 39 1 6 36
M  V30 40 1 6 37
M  V30 41 1 7 38
M  V30 42 1 7 39
M  V30 43 1 10 40
M  V30 44 1 11 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 13 45
M  V30 49 1 16 46
M  V30 50 1 17 47
M  V30 51 1 20 48
M  V30 52 1 22 49
M  V30 53 1 23 50
M  V30 54 1 24 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 57 1 26 54
M  V30 58 1 27 55
M  V30 59 1 29 56
M  V30 60 1 31 57
M  V30 61 1 33 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 10 13 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
150610

>  <SMILES>
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

>  <DRUGBANK_ID>
DB00303

$$$$
DB00866
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 0.1555 -1.3226 -0.8557 0
M  V30 2 C 1.0702 -2.0173 -0.1091 0
M  V30 3 C -1.2112 -1.7517 -0.8021 0
M  V30 4 C 2.3754 -1.4888 -0.0879 0
M  V30 5 C 0.7896 -3.188 0.6033 0
M  V30 6 C -2.0533 -0.7841 -1.648 0 CFG=2
M  V30 7 C 3.3673 -2.1351 0.6703 0
M  V30 8 C 2.7314 -0.2167 -0.8272 0
M  V30 9 C 1.7891 -3.8253 1.3429 0
M  V30 10 O -1.5442 -0.7663 -2.9905 0
M  V30 11 C -2.0597 0.6585 -1.0983 0
M  V30 12 C 3.0758 -3.2984 1.3792 0
M  V30 13 C 2.5164 1.0108 0.0135 0
M  V30 14 N -2.7577 0.7476 0.1893 0
M  V30 15 C 3.4724 1.8942 0.329 0
M  V30 16 C -2.6963 2.0621 0.8453 0
M  V30 17 C -3.3579 3.1735 0.0291 0
M  V30 18 C -1.2764 2.4504 1.2592 0
M  V30 19 H -1.2817 -2.752 -1.2457 0
M  V30 20 H -1.5743 -1.7696 0.2315 0
M  V30 21 H -0.1991 -3.6339 0.6054 0
M  V30 22 H -3.0825 -1.1565 -1.7059 0
M  V30 23 H 4.3744 -1.7258 0.7128 0
M  V30 24 H 2.1373 -0.132 -1.7451 0
M  V30 25 H 3.7735 -0.2792 -1.1669 0
M  V30 26 H 1.5591 -4.733 1.8947 0
M  V30 27 H -0.5739 -0.6902 -2.9051 0
M  V30 28 H -2.5478 1.3031 -1.839 0
M  V30 29 H -1.025 1.0091 -1.0214 0
M  V30 30 H 3.8509 -3.7901 1.9607 0
M  V30 31 H 1.5043 1.1738 0.3784 0
M  V30 32 H -3.739 0.5051 0.044 0
M  V30 33 H 4.496 1.7745 -0.0108 0
M  V30 34 H 3.2444 2.76 0.9431 0
M  V30 35 H -3.2742 1.958 1.7724 0
M  V30 36 H -4.3753 2.8932 -0.2643 0
M  V30 37 H -2.7916 3.4097 -0.8775 0
M  V30 38 H -3.4276 4.0919 0.6225 0
M  V30 39 H -0.648 2.6984 0.3981 0
M  V30 40 H -0.7942 1.6401 1.8167 0
M  V30 41 H -1.2985 3.3304 1.9116 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 12
M  V30 19 1 3 19
M  V30 20 1 3 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 8 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 11 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 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>
2119

>  <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1CC=C

>  <DRUGBANK_ID>
DB00866

$$$$
DB00533
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 2.046 3.2751 -2.2917 0
M  V30 2 O 2.5141 2.8518 -3.5976 0
M  V30 3 O 0.9394 4.2033 -2.162 0
M  V30 4 C 1.6244 1.8123 -1.3745 0
M  V30 5 C 3.4297 3.9315 -1.3974 0
M  V30 6 C 0.7558 1.9087 -0.2873 0
M  V30 7 C 2.1308 0.5745 -1.7725 0
M  V30 8 C 0.4111 0.7546 0.4209 0
M  V30 9 C 1.7788 -0.5754 -1.0597 0
M  V30 10 C 0.911 -0.5008 0.0404 0
M  V30 11 C 0.552 -1.7105 0.7911 0
M  V30 12 C -0.6587 -2.1248 1.1921 0
M  V30 13 C 1.6018 -2.6648 1.2167 0
M  V30 14 C -1.979 -1.5267 0.9721 0
M  V30 15 C -0.4218 -3.3669 1.9615 0
M  V30 16 O 0.9082 -3.6562 1.9637 0
M  V30 17 C -2.8759 -1.3743 2.0385 0
M  V30 18 C -2.3803 -1.1087 -0.3055 0
M  V30 19 O -1.2704 -4.0386 2.5212 0
M  V30 20 C -4.1341 -0.801 1.8368 0
M  V30 21 C -3.6373 -0.533 -0.5064 0
M  V30 22 C -4.5126 -0.3774 0.5653 0
M  V30 23 H 4.2357 3.1955 -1.3974 0
M  V30 24 H 3.1177 4.1661 -0.378 0
M  V30 25 H 3.7586 4.8419 -1.9031 0
M  V30 26 H 0.3348 2.8669 0.0109 0
M  V30 27 H 2.785 0.4906 -2.6381 0
M  V30 28 H -0.2616 0.8493 1.2722 0
M  V30 29 H 2.172 -1.5321 -1.3973 0
M  V30 30 H 2.349 -2.1946 1.8639 0
M  V30 31 H 2.1018 -3.1517 0.3743 0
M  V30 32 H -2.6083 -1.7055 3.0404 0
M  V30 33 H -1.7208 -1.2293 -1.162 0
M  V30 34 H -4.8199 -0.6921 2.6732 0
M  V30 35 H -3.9335 -0.2107 -1.5015 0
M  V30 36 H -5.4925 0.0661 0.4084 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 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 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 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 9 10
M  V30 23 1 15 16
M  V30 24 1 21 22
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 17 32
M  V30 35 1 18 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5090

>  <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00533

$$$$
DB00498
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 1.2142 1.9432 -1.2142 0
M  V30 2 C 1.0114 1.1348 -0.326 0
M  V30 3 C 0.7371 1.5152 1.0595 0
M  V30 4 C 1.0106 -0.3833 -0.4198 0
M  V30 5 C 0.5575 0.3786 1.8345 0
M  V30 6 C 0.6482 2.785 1.6005 0
M  V30 7 C 0.0387 -0.9264 -1.4416 0
M  V30 8 C 0.7029 -0.8174 1.0051 0
M  V30 9 C 0.2805 0.4578 3.1873 0
M  V30 10 C 0.3694 2.8867 2.9668 0
M  V30 11 C 0.512 -1.721 -2.4971 0
M  V30 12 C -1.3379 -0.6583 -1.3674 0
M  V30 13 O 0.599 -1.9501 1.4406 0
M  V30 14 C 0.1871 1.7326 3.7538 0
M  V30 15 C -0.367 -2.2337 -3.4527 0
M  V30 16 C -2.2147 -1.1727 -2.3249 0
M  V30 17 C -1.7296 -1.9596 -3.3665 0
M  V30 18 H 2.0409 -0.6932 -0.6356 0
M  V30 19 H 0.7891 3.6683 0.9845 0
M  V30 20 H 0.1405 -0.4383 3.7846 0
M  V30 21 H 0.2915 3.8693 3.4297 0
M  V30 22 H 1.5722 -1.949 -2.5857 0
M  V30 23 H -1.7486 -0.0475 -0.5669 0
M  V30 24 H -0.0296 1.8364 4.8159 0
M  V30 25 H 0.0128 -2.8477 -4.2651 0
M  V30 26 H -3.2784 -0.9588 -2.2578 0
M  V30 27 H -2.4131 -2.3592 -4.1109 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 5 8
M  V30 18 1 10 14
M  V30 19 1 16 17
M  V30 20 1 4 18
M  V30 21 1 6 19
M  V30 22 1 9 20
M  V30 23 1 10 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 16 26
M  V30 29 1 17 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4760

>  <SMILES>
O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00498

$$$$
DB00141
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 -1.1684 -2.7281 -2.8061 0
M  V30 2 C -0.3802 -1.8309 -3.0826 0
M  V30 3 N 0.2223 -1.0484 -2.1308 0
M  V30 4 C 0.0543 -1.5364 -4.4916 0
M  V30 5 C -0.1782 -1.0781 -0.7194 0 CFG=1
M  V30 6 C 0.2511 -2.3951 -0.0816 0
M  V30 7 C 0.457 0.101 0.0566 0 CFG=1
M  V30 8 O 0.3781 -2.5527 1.132 0
M  V30 9 O 0.6828 1.2056 -0.8564 0
M  V30 10 C -0.4524 0.589 1.2077 0 CFG=2
M  V30 11 O -1.6875 1.0754 0.653 0
M  V30 12 C 0.1733 1.7343 2.0358 0 CFG=2
M  V30 13 O 1.5643 1.4875 2.2784 0
M  V30 14 C -0.5417 1.9156 3.384 0
M  V30 15 O -0.288 0.8127 4.2524 0
M  V30 16 H 0.7488 -0.2282 -2.4166 0
M  V30 17 H 0.3238 -0.4829 -4.6087 0
M  V30 18 H -0.7659 -1.762 -5.1786 0
M  V30 19 H 0.9188 -2.1585 -4.7375 0
M  V30 20 H -1.2733 -1.0475 -0.7072 0
M  V30 21 H 0.3501 -3.2593 -0.7596 0
M  V30 22 H 1.441 -0.2004 0.4358 0
M  V30 23 H 1.3568 1.767 -0.4249 0
M  V30 24 H -0.6915 -0.2563 1.8611 0
M  V30 25 H -1.4549 1.556 -0.1661 0
M  V30 26 H 0.0934 2.6743 1.4764 0
M  V30 27 H 1.8867 2.1881 2.8761 0
M  V30 28 H -0.1572 2.8074 3.89 0
M  V30 29 H -1.6229 2.0283 3.2617 0
M  V30 30 H 0.5818 0.4413 4.0122 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 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 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 7 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
1738118

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

>  <DRUGBANK_ID>
DB00141

$$$$
DB00383
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 0.7941 2.1452 2.3837 0
M  V30 2 C 0.6464 1.1805 1.6357 0
M  V30 3 O -0.2998 1.1046 0.6686 0
M  V30 4 C 1.515 -0.1031 1.7332 0 CFG=1
M  V30 5 C -1.1972 2.2171 0.6257 0
M  V30 6 O 2.6767 0.3099 2.5112 0
M  V30 7 C 0.856 -1.2279 2.5419 0
M  V30 8 C 2.0878 -0.608 0.3692 0
M  V30 9 C -2.3092 1.8525 -0.37 0
M  V30 10 C 1.6597 -2.1963 3.1767 0
M  V30 11 C -0.5387 -1.3665 2.6515 0
M  V30 12 C 2.8075 0.5141 -0.4129 0
M  V30 13 C 1.0743 -1.3332 -0.5404 0
M  V30 14 N -3.4345 1.5037 0.1648 0
M  V30 15 N -2.0516 1.8801 -1.7373 0
M  V30 16 C 1.0951 -3.2463 3.9041 0
M  V30 17 C -1.1029 -2.4186 3.38 0
M  V30 18 C 3.443 -0.0033 -1.7022 0
M  V30 19 C 1.7286 -1.8425 -1.8249 0
M  V30 20 C -4.5362 1.1455 -0.7259 0
M  V30 21 C -3.0844 1.4788 -2.6815 0
M  V30 22 C -0.8121 2.3827 -2.3046 0
M  V30 23 C -0.2874 -3.3559 4.0071 0
M  V30 24 C 2.4287 -0.7218 -2.5837 0
M  V30 25 C -4.0394 0.5124 -2.0098 0
M  V30 26 H -1.6401 2.3905 1.6138 0
M  V30 27 H -0.6722 3.1173 0.2929 0
M  V30 28 H 2.3338 0.9205 3.1947 0
M  V30 29 H 2.8696 -1.3456 0.6098 0
M  V30 30 H 2.7452 -2.1327 3.1084 0
M  V30 31 H -1.2229 -0.672 2.1691 0
M  V30 32 H 2.1019 1.3136 -0.6662 0
M  V30 33 H 3.5911 0.9675 0.205 0
M  V30 34 H 0.6342 -2.19 -0.019 0
M  V30 35 H 0.2494 -0.6706 -0.8178 0
M  V30 36 H 1.7376 -3.9765 4.389 0
M  V30 37 H -2.1845 -2.5049 3.4533 0
M  V30 38 H 4.2627 -0.6888 -1.4542 0
M  V30 39 H 3.8841 0.8333 -2.2556 0
M  V30 40 H 2.4538 -2.6278 -1.5785 0
M  V30 41 H 0.9679 -2.3016 -2.4666 0
M  V30 42 H -5.1392 2.0372 -0.9345 0
M  V30 43 H -5.1865 0.4342 -0.2051 0
M  V30 44 H -2.6439 0.9912 -3.5589 0
M  V30 45 H -3.6207 2.3691 -3.0309 0
M  V30 46 H -0.8089 2.3224 -3.3984 0
M  V30 47 H -0.6671 3.4341 -2.0368 0
M  V30 48 H 0.041 1.8015 -1.9446 0
M  V30 49 H -0.7295 -4.1717 4.5726 0
M  V30 50 H 2.9324 -1.1324 -3.466 0
M  V30 51 H 1.6836 -0.0033 -2.9465 0
M  V30 52 H -4.8785 0.2797 -2.6739 0
M  V30 53 H -3.5231 -0.4293 -1.7852 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 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 1 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 17 23
M  V30 26 1 19 24
M  V30 27 1 21 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 8 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 16 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 19 41
M  V30 44 1 20 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 25 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>
4642

>  <SMILES>
CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00383

$$$$
DB00680
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1795 3.7155 1.4526 0
M  V30 2 C -1.1994 2.8637 0.2308 0
M  V30 3 C -3.6516 2.7041 1.3665 0
M  V30 4 C -1.4221 1.5117 -0.0705 0
M  V30 5 C -0.2343 3.5786 -0.4826 0
M  V30 6 C -3.5934 1.3585 0.9571 0
M  V30 7 C -4.8846 3.2824 1.6923 0
M  V30 8 N -2.333 0.7343 0.7019 0
M  V30 9 C -0.7433 0.9255 -1.1511 0
M  V30 10 C 0.4727 2.9704 -1.5255 0
M  V30 11 C -4.7831 0.6253 0.8459 0
M  V30 12 C -6.0603 2.5382 1.5872 0
M  V30 13 C -1.9848 -0.4385 1.3914 0
M  V30 14 C 0.2126 1.6462 -1.8781 0
M  V30 15 C -6.0102 1.2139 1.1585 0
M  V30 16 O -2.8036 -1.1439 1.9889 0
M  V30 17 C -0.5096 -0.8291 1.3988 0
M  V30 18 N 0.8547 0.98 -2.9349 0
M  V30 19 C -0.2051 -1.8116 2.5353 0
M  V30 20 C 1.86 1.4352 -3.7403 0
M  V30 21 N 1.2383 -2.0911 2.6707 0
M  V30 22 O 2.4178 2.5205 -3.7091 0
M  V30 23 O 2.1651 0.4468 -4.6242 0
M  V30 24 C 1.4917 -2.8217 3.9354 0
M  V30 25 C 1.7603 -2.9045 1.5505 0
M  V30 26 C 3.2137 0.7804 -5.5431 0
M  V30 27 C 2.9763 -3.1858 4.0904 0
M  V30 28 C 3.2397 -3.2696 1.7611 0
M  V30 29 C 3.4376 -0.409 -6.4564 0
M  V30 30 O 3.4303 -3.9829 2.9889 0
M  V30 31 H -0.0395 4.6246 -0.254 0
M  V30 32 H -4.9396 4.3187 2.0178 0
M  V30 33 H -0.9698 -0.1012 -1.4265 0
M  V30 34 H 1.204 3.5717 -2.0585 0
M  V30 35 H -4.7626 -0.4154 0.5316 0
M  V30 36 H -7.0155 2.9931 1.8381 0
M  V30 37 H -6.9252 0.6317 1.079 0
M  V30 38 H 0.1091 0.0653 1.5286 0
M  V30 39 H -0.2811 -1.2927 0.4351 0
M  V30 40 H 0.5665 0.0375 -3.1574 0
M  V30 41 H -0.5656 -1.36 3.4695 0
M  V30 42 H -0.7708 -2.7428 2.3991 0
M  V30 43 H 1.1932 -2.2031 4.7897 0
M  V30 44 H 0.8957 -3.7437 3.9583 0
M  V30 45 H 1.1764 -3.8293 1.4567 0
M  V30 46 H 1.6801 -2.3542 0.6075 0
M  V30 47 H 4.134 1.0002 -4.9903 0
M  V30 48 H 2.9209 1.653 -6.1377 0
M  V30 49 H 3.1203 -3.772 5.0037 0
M  V30 50 H 3.6006 -2.2875 4.1697 0
M  V30 51 H 3.5792 -3.9177 0.9468 0
M  V30 52 H 3.8737 -2.3746 1.7595 0
M  V30 53 H 4.2321 -0.202 -7.1788 0
M  V30 54 H 3.7103 -1.2957 -5.8747 0
M  V30 55 H 2.5198 -0.6551 -7.0007 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 6 8
M  V30 31 1 10 14
M  V30 32 1 12 15
M  V30 33 1 28 30
M  V30 34 1 5 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 15 37
M  V30 41 1 17 38
M  V30 42 1 17 39
M  V30 43 1 18 40
M  V30 44 1 19 41
M  V30 45 1 19 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 26 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 29 54
M  V30 58 1 29 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
34633

>  <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

>  <DRUGBANK_ID>
DB00680

$$$$
DB00535
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 -0.6614 -1.9852 1.7369 0
M  V30 2 C -1.9869 -1.0689 0.9193 0 CFG=1
M  V30 3 C -1.1706 -1.4373 3.4047 0
M  V30 4 N -1.7952 0.3294 1.2102 0
M  V30 5 C -1.7984 -0.6982 -0.5823 0 CFG=1
M  V30 6 C -1.4192 0.0636 3.5368 0
M  V30 7 C -1.6624 0.8498 2.4571 0
M  V30 8 C -1.8822 0.7856 -0.0555 0
M  V30 9 N -0.5075 -1.0621 -1.2164 0
M  V30 10 C -1.3358 0.6143 4.8963 0
M  V30 11 C -1.7519 2.3277 2.5701 0
M  V30 12 O -1.9296 1.8981 -0.5209 0
M  V30 13 C -0.2865 -0.9022 -2.5661 0
M  V30 14 C -1.2314 -0.0753 6.0406 0
M  V30 15 O -2.6677 2.9585 3.0655 0
M  V30 16 O -0.6545 2.9153 2.0625 0
M  V30 17 O -1.1218 -0.5133 -3.3688 0
M  V30 18 C 1.1426 -1.2034 -3.0148 0
M  V30 19 N 1.7063 -2.365 -2.8163 0
M  V30 20 C 1.9413 -0.157 -3.6581 0
M  V30 21 O 0.852 -3.2911 -2.2053 0
M  V30 22 N 3.2748 -0.3758 -4.0148 0
M  V30 23 C 1.4904 1.1175 -3.9577 0
M  V30 24 C 3.7906 0.6911 -4.568 0
M  V30 25 S 2.7352 2.0349 -4.6953 0
M  V30 26 N 5.0508 0.7491 -5.0068 0
M  V30 27 H -2.9984 -1.4208 1.1563 0
M  V30 28 H -2.0701 -1.9894 3.699 0
M  V30 29 H -0.3498 -1.7502 4.0579 0
M  V30 30 H -2.6538 -0.9874 -1.2034 0
M  V30 31 H 0.2418 -1.4806 -0.6686 0
M  V30 32 H -1.3843 1.6988 5.0019 0
M  V30 33 H -1.1963 -1.157 6.0967 0
M  V30 34 H -1.1889 0.4552 6.989 0
M  V30 35 H -0.8561 3.8729 2.0894 0
M  V30 36 H 1.3874 -4.1089 -2.2257 0
M  V30 37 H 0.5135 1.5524 -3.7938 0
M  V30 38 H 5.4367 1.5772 -5.4373 0
M  V30 39 H 5.6452 -0.0647 -4.9211 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 5 8
M  V30 27 2 6 7
M  V30 28 1 24 25
M  V30 29 1 2 27
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 5 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 16 35
M  V30 38 1 21 36
M  V30 39 1 23 37
M  V30 40 1 26 38
M  V30 41 1 26 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>
6915944

>  <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O

>  <DRUGBANK_ID>
DB00535

$$$$
DB00648
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.0181 -2.2068 -2.4617 0
M  V30 2 C -0.4375 -1.4194 -1.9616 0
M  V30 3 C -0.6317 -0.9418 -0.651 0
M  V30 4 C -1.4365 -1.2733 -2.9314 0
M  V30 5 C -1.8579 -0.3074 -0.3585 0
M  V30 6 C 0.4328 -1.0838 0.4474 0 CFG=1
M  V30 7 C -2.6408 -0.6482 -2.6168 0
M  V30 8 C -2.8502 -0.164 -1.3308 0
M  V30 9 C 1.014 0.2965 0.7932 0
M  V30 10 C -0.0768 -1.9178 1.6582 0
M  V30 11 C 0.5067 1.1039 1.8252 0
M  V30 12 C 2.0794 0.7942 0.0191 0
M  V30 13 Cl 1.2026 -2.1537 2.8968 0
M  V30 14 Cl -0.6374 -3.551 1.159 0
M  V30 15 C 1.0602 2.3618 2.0845 0
M  V30 16 C 2.6307 2.0513 0.2786 0
M  V30 17 C 2.1194 2.8295 1.3118 0
M  V30 18 Cl 2.7944 4.3787 1.6332 0
M  V30 19 H -1.2802 -1.6473 -3.9407 0
M  V30 20 H -2.058 0.0941 0.6323 0
M  V30 21 H 1.2805 -1.6612 0.0588 0
M  V30 22 H -3.4118 -0.5375 -3.3751 0
M  V30 23 H -3.7873 0.3299 -1.0832 0
M  V30 24 H -0.922 -1.4427 2.1636 0
M  V30 25 H -0.3235 0.7787 2.4464 0
M  V30 26 H 2.4907 0.2032 -0.7979 0
M  V30 27 H 0.6593 2.9718 2.8901 0
M  V30 28 H 3.4547 2.4145 -0.3297 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 7 8
M  V30 19 1 16 17
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4211

>  <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

>  <DRUGBANK_ID>
DB00648

$$$$
DB00674
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7221 0.4814 -2.1677 0
M  V30 2 C -0.6398 1.1932 -0.9981 0
M  V30 3 C -0.053 -0.7772 -1.9049 0 CFG=2
M  V30 4 C -1.1165 2.4918 -0.8615 0
M  V30 5 C -0.1208 0.4683 0.0673 0
M  V30 6 C 0.2873 -0.8996 -0.3757 0 CFG=2
M  V30 7 C 1.1474 -0.802 -2.8584 0
M  V30 8 O -1.5806 3.0979 -1.994 0
M  V30 9 C -1.0908 3.0513 0.4155 0
M  V30 10 C -0.1801 0.9799 1.3598 0
M  V30 11 C 1.7495 -1.2394 -0.1342 0
M  V30 12 C -0.6323 -1.936 0.3106 0
M  V30 13 C 2.153 -1.8812 -2.4998 0 CFG=2
M  V30 14 C -2.0917 4.416 -1.8582 0
M  V30 15 C -0.6458 2.2967 1.5154 0
M  V30 16 C 0.1473 0.133 2.5642 0
M  V30 17 C 2.5696 -1.7285 -1.0772 0
M  V30 18 C -0.4147 -2.15 1.8222 0
M  V30 19 O 3.3168 -1.7381 -3.3023 0
M  V30 20 N -0.7623 -1.0196 2.7026 0
M  V30 21 C -0.7652 -1.4749 4.0977 0
M  V30 22 H -0.7438 -1.5763 -2.2044 0
M  V30 23 H 0.7973 -0.9367 -3.8904 0
M  V30 24 H 1.641 0.1811 -2.8749 0
M  V30 25 H -1.4468 4.0584 0.6042 0
M  V30 26 H 2.1529 -1.128 0.867 0
M  V30 27 H -0.4858 -2.9097 -0.1781 0
M  V30 28 H -1.6881 -1.677 0.145 0
M  V30 29 H 1.7475 -2.8847 -2.6665 0
M  V30 30 H -2.9601 4.4369 -1.1914 0
M  V30 31 H -2.4235 4.7498 -2.8461 0
M  V30 32 H -1.3146 5.108 -1.5173 0
M  V30 33 H -0.7017 2.742 2.5072 0
M  V30 34 H 1.2008 -0.1665 2.5601 0
M  V30 35 H 0.043 0.7784 3.4474 0
M  V30 36 H 3.5904 -2.0005 -0.8209 0
M  V30 37 H 0.6076 -2.4957 2.0192 0
M  V30 38 H -1.0653 -2.9948 2.0881 0
M  V30 39 H 3.0282 -1.6846 -4.2287 0
M  V30 40 H -1.0985 -0.6732 4.7665 0
M  V30 41 H 0.2263 -1.8093 4.4234 0
M  V30 42 H -1.4724 -2.3007 4.2357 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 5 6
M  V30 22 1 10 15
M  V30 23 1 13 17
M  V30 24 1 18 20
M  V30 25 1 3 22
M  V30 26 1 7 23
M  V30 27 1 7 24
M  V30 28 1 9 25
M  V30 29 1 11 26
M  V30 30 1 12 27
M  V30 31 1 12 28
M  V30 32 1 13 29
M  V30 33 1 14 30
M  V30 34 1 14 31
M  V30 35 1 14 32
M  V30 36 1 15 33
M  V30 37 1 16 34
M  V30 38 1 16 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 21 40
M  V30 44 1 21 41
M  V30 45 1 21 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9651

>  <SMILES>
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

>  <DRUGBANK_ID>
DB00674

$$$$
DB00780
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 N -2.8675 -0.2322 -0.9293 0
M  V30 2 N -3.9649 -0.6301 -0.075 0
M  V30 3 C -1.622 -0.2387 -0.1401 0
M  V30 4 C -0.4343 0.1622 -1.024 0
M  V30 5 C 0.8612 0.178 -0.2493 0
M  V30 6 C 1.2956 1.3505 0.3835 0
M  V30 7 C 1.6318 -0.986 -0.1286 0
M  V30 8 C 2.4841 1.3601 1.115 0
M  V30 9 C 2.82 -0.9742 0.6035 0
M  V30 10 C 3.2462 0.1985 1.2242 0
M  V30 11 H -2.7547 -0.8927 -1.7066 0
M  V30 12 H -4.1047 0.0523 0.6772 0
M  V30 13 H -4.8482 -0.6192 -0.5947 0
M  V30 14 H -1.7087 0.4657 0.6972 0
M  V30 15 H -1.4493 -1.2371 0.2825 0
M  V30 16 H -0.3384 -0.5296 -1.8711 0
M  V30 17 H -0.6061 1.1536 -1.4636 0
M  V30 18 H 0.7095 2.264 0.3101 0
M  V30 19 H 1.3106 -1.91 -0.6042 0
M  V30 20 H 2.8148 2.2744 1.6008 0
M  V30 21 H 3.4128 -1.8809 0.6905 0
M  V30 22 H 4.1713 0.2068 1.7943 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 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 1 11
M  V30 12 1 2 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3675

>  <SMILES>
NNCCC1=CC=CC=C1

>  <DRUGBANK_ID>
DB00780

$$$$
DB00679
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8741 -3.5877 0.4072 0
M  V30 2 C -0.2187 -3.1963 0.9322 0
M  V30 3 C -2.7816 -2.1514 0.9436 0
M  V30 4 C 0.1709 -1.9078 1.3439 0
M  V30 5 C 0.7142 -4.2458 0.902 0
M  V30 6 C -2.1555 -0.9548 1.3445 0
M  V30 7 C -4.1839 -2.2519 0.9265 0
M  V30 8 N -0.7408 -0.818 1.3471 0
M  V30 9 C 1.4976 -1.7432 1.7945 0
M  V30 10 C 2.0294 -4.0447 1.316 0
M  V30 11 C -2.9884 0.0987 1.7735 0
M  V30 12 C -4.9815 -1.1849 1.3309 0
M  V30 13 C -0.2199 0.4618 0.7993 0
M  V30 14 C 2.4211 -2.7962 1.7863 0
M  V30 15 C -4.3823 -0.0106 1.7629 0
M  V30 16 C -0.3758 0.5137 -0.7312 0
M  V30 17 S 4.0969 -2.5569 2.346 0
M  V30 18 C 0.4169 1.6649 -1.4022 0 CFG=1
M  V30 19 C 3.7781 -2.2413 4.1023 0
M  V30 20 N 0.1991 1.7096 -2.8728 0
M  V30 21 C 0.025 3.0245 -0.7794 0
M  V30 22 C 0.9625 2.8018 -3.5009 0
M  V30 23 C 0.5399 0.4483 -3.5401 0
M  V30 24 C 0.7512 4.1948 -1.4318 0
M  V30 25 C 0.5641 4.1617 -2.938 0
M  V30 26 H 0.4171 -5.2351 0.56 0
M  V30 27 H -4.6637 -3.172 0.6001 0
M  V30 28 H 1.8197 -0.7842 2.1888 0
M  V30 29 H 2.732 -4.8736 1.2849 0
M  V30 30 H -2.5651 1.022 2.1568 0
M  V30 31 H -6.0641 -1.2767 1.318 0
M  V30 32 H 0.8342 0.6146 1.0497 0
M  V30 33 H -0.7256 1.3149 1.2603 0
M  V30 34 H -4.9944 0.8219 2.0999 0
M  V30 35 H -1.4392 0.5979 -0.9897 0
M  V30 36 H -0.0301 -0.4453 -1.1328 0
M  V30 37 H 1.4854 1.4951 -1.2069 0
M  V30 38 H 3.2145 -1.314 4.2353 0
M  V30 39 H 4.7325 -2.1427 4.6264 0
M  V30 40 H 3.2221 -3.0717 4.5462 0
M  V30 41 H 0.2645 3.0432 0.289 0
M  V30 42 H -1.0588 3.1748 -0.8682 0
M  V30 43 H 0.7671 2.8202 -4.5803 0
M  V30 44 H 2.0415 2.6463 -3.3693 0
M  V30 45 H 1.5615 0.1252 -3.3113 0
M  V30 46 H 0.4493 0.5471 -4.6283 0
M  V30 47 H -0.1567 -0.3492 -3.2654 0
M  V30 48 H 1.8202 4.1422 -1.1915 0
M  V30 49 H 0.377 5.1415 -1.0268 0
M  V30 50 H 1.1679 4.9483 -3.4042 0
M  V30 51 H -0.4838 4.3732 -3.1854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 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 6 8
M  V30 26 1 10 14
M  V30 27 1 12 15
M  V30 28 1 24 25
M  V30 29 1 5 26
M  V30 30 1 7 27
M  V30 31 1 9 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 15 34
M  V30 38 1 16 35
M  V30 39 1 16 36
M  V30 40 1 18 37
M  V30 41 1 19 38
M  V30 42 1 19 39
M  V30 43 1 19 40
M  V30 44 1 21 41
M  V30 45 1 21 42
M  V30 46 1 22 43
M  V30 47 1 22 44
M  V30 48 1 23 45
M  V30 49 1 23 46
M  V30 50 1 23 47
M  V30 51 1 24 48
M  V30 52 1 24 49
M  V30 53 1 25 50
M  V30 54 1 25 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5452

>  <SMILES>
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1

>  <DRUGBANK_ID>
DB00679

$$$$
DB00216
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.7417 2.1767 2.9839 0
M  V30 2 O -3.7553 1.359 2.3449 0
M  V30 3 O -2.5853 2.1741 4.4264 0
M  V30 4 C -3.0235 3.8591 2.4828 0
M  V30 5 C -1.167 1.8003 2.2486 0
M  V30 6 C -2.5995 4.905 3.3071 0
M  V30 7 C -3.6948 4.1174 1.2846 0
M  V30 8 C -0.7604 0.3682 2.5604 0
M  V30 9 C -2.8284 6.2228 2.9121 0
M  V30 10 C -3.9193 5.4383 0.8975 0
M  V30 11 C 0.5894 0.0487 1.9671 0
M  V30 12 C -3.4838 6.4882 1.7083 0
M  V30 13 C 0.6864 -0.3747 0.6298 0
M  V30 14 C 1.7511 0.204 2.7305 0
M  V30 15 C 1.9499 -0.6488 0.0651 0
M  V30 16 C 3.0153 -0.0605 2.1944 0
M  V30 17 C 3.0813 -0.4837 0.8627 0
M  V30 18 C 2.3924 -1.0901 -1.224 0
M  V30 19 N 4.1715 -0.8078 0.0908 0
M  V30 20 C 3.7709 -1.1702 -1.1661 0
M  V30 21 C 1.5375 -1.4026 -2.4176 0
M  V30 22 C 1.3043 -2.912 -2.6115 0 CFG=2
M  V30 23 N 0.5088 -3.2505 -3.8097 0
M  V30 24 C 0.4496 -3.5233 -1.4972 0
M  V30 25 C 0.102 -4.6455 -3.6123 0
M  V30 26 C 1.246 -3.088 -5.0575 0
M  V30 27 C -0.2294 -4.7306 -2.1311 0
M  V30 28 H -0.4379 2.5137 2.6473 0
M  V30 29 H -1.2601 1.9577 1.1688 0
M  V30 30 H -2.1014 4.7059 4.2533 0
M  V30 31 H -4.0501 3.3045 0.6552 0
M  V30 32 H -1.5049 -0.3384 2.1725 0
M  V30 33 H -0.7344 0.2016 3.6447 0
M  V30 34 H -2.5039 7.0449 3.5458 0
M  V30 35 H -4.4413 5.6513 -0.0323 0
M  V30 36 H -3.6653 7.5171 1.4059 0
M  V30 37 H -0.2087 -0.4962 0.0258 0
M  V30 38 H 1.6836 0.5346 3.7657 0
M  V30 39 H 3.9096 0.0601 2.7969 0
M  V30 40 H 5.1289 -0.778 0.4119 0
M  V30 41 H 4.4983 -1.456 -1.9141 0
M  V30 42 H 2.037 -0.9855 -3.3009 0
M  V30 43 H 0.5775 -0.877 -2.3388 0
M  V30 44 H 2.2696 -3.4383 -2.642 0
M  V30 45 H 1.0545 -3.8146 -0.6321 0
M  V30 46 H -0.3193 -2.8234 -1.1483 0
M  V30 47 H -0.7602 -4.9094 -4.2329 0
M  V30 48 H 0.9187 -5.3418 -3.8427 0
M  V30 49 H 0.6337 -3.4148 -5.9054 0
M  V30 50 H 1.4856 -2.0354 -5.2371 0
M  V30 51 H 2.1798 -3.6613 -5.0691 0
M  V30 52 H -1.3113 -4.6838 -1.9631 0
M  V30 53 H 0.1374 -5.6676 -1.6992 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 10 12
M  V30 28 1 16 17
M  V30 29 1 19 20
M  V30 30 1 25 27
M  V30 31 1 5 28
M  V30 32 1 5 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 16 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 26 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 27 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
77993

>  <SMILES>
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

>  <DRUGBANK_ID>
DB00216

$$$$
DB00448
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 -0.6564 0.9026 1.3132 0 CFG=2
M  V30 2 O -1.4603 1.3905 0.139 0
M  V30 3 C 0.4808 2.253 1.6775 0
M  V30 4 C 0.5998 -0.2788 0.7408 0
M  V30 5 N 1.6063 2.1425 2.3478 0
M  V30 6 N 0.259 3.5389 1.2658 0
M  V30 7 C -0.0179 -1.5975 0.3496 0
M  V30 8 C 2.1309 3.4131 2.3722 0
M  V30 9 C 1.306 4.3089 1.6978 0
M  V30 10 N -0.0082 -2.536 1.3352 0
M  V30 11 C -0.5764 -1.8489 -0.9134 0
M  V30 12 C 3.3182 3.8812 2.9531 0
M  V30 13 C 1.5967 5.6676 1.5617 0
M  V30 14 C -0.5603 -3.7361 1.0786 0
M  V30 15 C -1.1603 -3.113 -1.1347 0
M  V30 16 C -0.6302 -0.8149 -2.0071 0
M  V30 17 C 3.6342 5.2408 2.8328 0
M  V30 18 C 2.7863 6.1156 2.1482 0
M  V30 19 C -1.1444 -4.0704 -0.126 0
M  V30 20 O -1.7162 -3.3022 -2.3746 0
M  V30 21 C -2.3873 -4.5411 -2.6281 0
M  V30 22 C -2.972 -4.5525 -4.0326 0
M  V30 23 F -3.881 -3.5692 -4.2089 0
M  V30 24 F -2.0152 -4.4162 -4.9766 0
M  V30 25 F -3.6019 -5.7297 -4.2655 0
M  V30 26 H 1.2931 -0.4507 1.5728 0
M  V30 27 H 1.187 0.1545 -0.0733 0
M  V30 28 H -0.5389 3.8373 0.7221 0
M  V30 29 H 3.9726 3.198 3.483 0
M  V30 30 H 0.9392 6.3478 1.031 0
M  V30 31 H -0.522 -4.447 1.8994 0
M  V30 32 H 0.0638 0.013 -1.8509 0
M  V30 33 H -1.6426 -0.4049 -2.0815 0
M  V30 34 H -0.3545 -1.2583 -2.9703 0
M  V30 35 H 4.5519 5.6175 3.2789 0
M  V30 36 H 3.0559 7.1673 2.0695 0
M  V30 37 H -1.567 -5.0597 -0.2374 0
M  V30 38 H -3.2043 -4.6757 -1.9095 0
M  V30 39 H -1.6768 -5.371 -2.5412 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 8 9
M  V30 26 1 15 19
M  V30 27 1 17 18
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3883

>  <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1

>  <DRUGBANK_ID>
DB00448

$$$$
DB00467
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 F 0.2401 -0.4804 3.527 0
M  V30 2 C 0.4244 -0.5825 2.2022 0
M  V30 3 C -0.4735 -0.0295 1.2766 0
M  V30 4 C 1.5681 -1.2424 1.774 0
M  V30 5 N -0.205 -0.1469 -0.0522 0
M  V30 6 N -1.6479 0.6349 1.6273 0
M  V30 7 C 1.8115 -1.3488 0.4096 0
M  V30 8 C 0.9059 -0.7923 -0.4907 0
M  V30 9 C -2.2484 1.4798 0.5801 0
M  V30 10 C -1.9511 0.9521 3.0298 0
M  V30 11 C 3.0238 -2.0415 -0.0811 0
M  V30 12 N 1.1587 -0.9062 -1.8752 0
M  V30 13 C -3.6785 1.9398 0.9278 0
M  V30 14 C -3.3944 1.4631 3.2346 0
M  V30 15 O 3.7945 -2.5387 0.7321 0
M  V30 16 C 3.2514 -2.1031 -1.5489 0
M  V30 17 C 2.3088 -1.5347 -2.3191 0
M  V30 18 C 0.1756 -0.2926 -2.7757 0
M  V30 19 N -3.8055 2.507 2.2812 0
M  V30 20 C 4.4448 -2.7422 -2.1371 0
M  V30 21 C 0.4643 1.189 -2.9735 0
M  V30 22 O 5.3941 -3.2216 -1.5462 0
M  V30 23 O 4.4272 -2.7668 -3.4863 0
M  V30 24 H 2.254 -1.6598 2.5049 0
M  V30 25 H -2.314 0.948 -0.3769 0
M  V30 26 H -1.6147 2.3638 0.4315 0
M  V30 27 H -1.857 0.0609 3.659 0
M  V30 28 H -1.2459 1.7122 3.388 0
M  V30 29 H -4.3734 1.0967 0.8235 0
M  V30 30 H -3.998 2.6942 0.2001 0
M  V30 31 H -4.0944 0.6205 3.1647 0
M  V30 32 H -3.4917 1.8579 4.2523 0
M  V30 33 H 2.3973 -1.5311 -3.4035 0
M  V30 34 H -0.8518 -0.4412 -2.4211 0
M  V30 35 H 0.2164 -0.7879 -3.7544 0
M  V30 36 H -3.1515 3.2861 2.3618 0
M  V30 37 H 1.4707 1.3426 -3.3769 0
M  V30 38 H 0.3935 1.7431 -2.0322 0
M  V30 39 H -0.2538 1.6233 -3.6761 0
M  V30 40 H 5.2702 -3.2184 -3.707 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 7 8
M  V30 24 1 14 19
M  V30 25 2 16 17
M  V30 26 1 4 24
M  V30 27 1 9 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 14 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 23 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3229

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

>  <DRUGBANK_ID>
DB00467

$$$$
DB00367
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1399 1.6092 -4.9952 0
M  V30 2 C 2.2437 1.4122 -4.1784 0
M  V30 3 C 1.6017 0.0768 -4.107 0
M  V30 4 C 1.828 2.4531 -3.1658 0
M  V30 5 C 0.5876 -0.1526 -3.2567 0
M  V30 6 C 0.3442 2.3269 -2.8625 0
M  V30 7 C -0.0496 0.9191 -2.3878 0 CFG=2
M  V30 8 C 0.0576 -1.5397 -3.0098 0
M  V30 9 C 0.2832 0.5711 -0.9127 0 CFG=2
M  V30 10 C 0.279 -1.9141 -1.5407 0
M  V30 11 C -0.292 -0.848 -0.5829 0 CFG=1
M  V30 12 C -0.2005 1.6328 0.1 0
M  V30 13 C -0.0012 -1.1753 0.8856 0 CFG=1
M  V30 14 C 0.0469 1.2175 1.5622 0
M  V30 15 C -0.6013 -0.144 1.8869 0 CFG=2
M  V30 16 C -0.4579 -2.5223 1.4347 0
M  V30 17 C -0.1853 -0.8302 3.2337 0 CFG=2
M  V30 18 C -2.1731 -0.0435 1.7844 0
M  V30 19 C -0.4536 -2.3364 2.9634 0
M  V30 20 O -0.9738 -0.4016 4.3313 0
M  V30 21 C 1.2351 -0.6271 3.599 0
M  V30 22 C -2.8288 1.1426 2.4917 0
M  V30 23 C 2.3838 -0.4684 3.9132 0
M  V30 24 H 2.0541 -0.698 -4.7148 0
M  V30 25 H 2.0286 3.445 -3.585 0
M  V30 26 H 2.4351 2.329 -2.2633 0
M  V30 27 H -0.2121 2.5409 -3.7865 0
M  V30 28 H 0.0349 3.0977 -2.1508 0
M  V30 29 H -1.1406 0.8551 -2.5105 0
M  V30 30 H -1.0116 -1.5699 -3.2509 0
M  V30 31 H 0.5496 -2.2803 -3.6508 0
M  V30 32 H 1.378 0.5187 -0.8099 0
M  V30 33 H -0.1935 -2.8844 -1.3496 0
M  V30 34 H 1.3534 -2.0412 -1.354 0
M  V30 35 H -1.375 -0.8358 -0.7508 0
M  V30 36 H -1.2625 1.8463 -0.0631 0
M  V30 37 H 0.336 2.5738 -0.0652 0
M  V30 38 H 1.0963 -1.1624 0.9824 0
M  V30 39 H -0.3067 1.9992 2.2428 0
M  V30 40 H 1.1335 1.1734 1.7041 0
M  V30 41 H -1.4648 -2.7772 1.0855 0
M  V30 42 H 0.2119 -3.334 1.1333 0
M  V30 43 H -2.6372 -0.9574 2.1731 0
M  V30 44 H -2.4906 0.0144 0.7398 0
M  V30 45 H 0.306 -2.98 3.4233 0
M  V30 46 H -1.4185 -2.6537 3.3773 0
M  V30 47 H -0.6198 -0.8384 5.1246 0
M  V30 48 H -3.9184 1.0369 2.4492 0
M  V30 49 H -2.5479 1.2188 3.5433 0
M  V30 50 H -2.582 2.0886 2.0013 0
M  V30 51 H 3.4022 -0.3213 4.1909 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 3 21 23
M  V30 23 1 6 7
M  V30 24 1 10 11
M  V30 25 1 14 15
M  V30 26 1 17 19
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 16 41
M  V30 45 1 16 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 20 47
M  V30 51 1 22 48
M  V30 52 1 22 49
M  V30 53 1 22 50
M  V30 54 1 23 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
13109

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

>  <DRUGBANK_ID>
DB00367

$$$$
DB00647
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 0.0 -0.6299 -2.995 0
M  V30 2 C -0.8722 -0.3952 -2.1733 0
M  V30 3 O -0.6862 -0.1846 -0.8422 0
M  V30 4 C -2.3477 -0.2934 -2.4794 0
M  V30 5 C 0.6548 -0.2016 -0.241 0 CFG=2
M  V30 6 C -2.6313 -0.416 -3.9658 0
M  V30 7 C 1.2773 -1.6146 -0.37 0
M  V30 8 C 0.403 0.1404 1.2888 0 CFG=1
M  V30 9 C 1.5395 0.9101 -0.9329 0
M  V30 10 C 0.463 -2.7631 -0.4412 0
M  V30 11 C 2.67 -1.8124 -0.396 0
M  V30 12 C -0.6379 -0.8 1.9654 0
M  V30 13 C 1.6804 0.199 2.1437 0
M  V30 14 C 0.9449 2.3023 -1.0657 0
M  V30 15 C 1.0131 -4.0435 -0.5441 0
M  V30 16 C 3.2207 -3.0937 -0.4986 0
M  V30 17 N -1.0345 -0.3909 3.332 0
M  V30 18 C 0.3391 2.7042 -2.2655 0
M  V30 19 C 1.0236 3.2285 -0.0161 0
M  V30 20 C 2.3928 -4.2083 -0.574 0
M  V30 21 C -1.7619 -1.4818 3.9881 0
M  V30 22 C -1.8664 0.8149 3.3222 0
M  V30 23 C -0.2075 3.9819 -2.3983 0
M  V30 24 C 0.476 4.5064 -0.1485 0
M  V30 25 C -0.1441 4.8812 -1.3375 0
M  V30 26 H -2.7101 0.6768 -2.1234 0
M  V30 27 H -2.8687 -1.0911 -1.9399 0
M  V30 28 H -3.7052 -0.3304 -4.1575 0
M  V30 29 H -2.2903 -1.3818 -4.3529 0
M  V30 30 H -2.1186 0.3705 -4.5295 0
M  V30 31 H -0.0473 1.1375 1.3009 0
M  V30 32 H 1.8227 0.5789 -1.9407 0
M  V30 33 H 2.5021 1.0205 -0.421 0
M  V30 34 H -0.6206 -2.6766 -0.4145 0
M  V30 35 H 3.361 -0.9767 -0.33 0
M  V30 36 H -0.1862 -1.7964 2.0375 0
M  V30 37 H -1.5346 -0.9008 1.342 0
M  V30 38 H 2.113 -0.7954 2.2902 0
M  V30 39 H 2.4466 0.8421 1.7061 0
M  V30 40 H 1.4642 0.6088 3.1363 0
M  V30 41 H 0.3611 -4.9109 -0.6022 0
M  V30 42 H 4.3003 -3.2182 -0.5198 0
M  V30 43 H 0.3022 2.0284 -3.1175 0
M  V30 44 H 1.517 2.9687 0.9168 0
M  V30 45 H 2.8225 -5.2027 -0.6563 0
M  V30 46 H -1.1329 -2.3758 4.0616 0
M  V30 47 H -2.6802 -1.7473 3.4519 0
M  V30 48 H -2.0281 -1.2055 5.0145 0
M  V30 49 H -2.7665 0.6918 2.7092 0
M  V30 50 H -1.3098 1.6816 2.954 0
M  V30 51 H -2.18 1.0726 4.3405 0
M  V30 52 H -0.6738 4.277 -3.3345 0
M  V30 53 H 0.5402 5.2116 0.676 0
M  V30 54 H -0.5659 5.8772 -1.4415 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 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 23 25
M  V30 25 1 16 20
M  V30 26 1 24 25
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 6 28
M  V30 30 1 6 29
M  V30 31 1 6 30
M  V30 32 1 8 31
M  V30 33 1 9 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 12 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 13 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 22 51
M  V30 53 1 23 52
M  V30 54 1 24 53
M  V30 55 1 25 54
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>
10100

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

>  <DRUGBANK_ID>
DB00647

$$$$
DB00514
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3201 -2.0023 -3.9275 0
M  V30 2 C 0.3149 -1.5239 -2.8134 0
M  V30 3 C 0.4911 -2.6461 -4.9014 0
M  V30 4 C -0.5287 -0.9174 -1.8756 0
M  V30 5 C 1.6789 -1.5959 -2.5554 0
M  V30 6 C -0.0371 -0.3632 -0.6772 0
M  V30 7 C 2.1888 -1.0767 -1.3646 0
M  V30 8 C 1.3455 -0.4741 -0.4165 0
M  V30 9 C -0.9884 0.2755 0.3597 0 CFG=2
M  V30 10 C 1.9752 0.072 0.8474 0
M  V30 11 C -0.2101 1.2724 1.2597 0 CFG=1
M  V30 12 C -1.5376 -0.8811 1.2526 0
M  V30 13 C -2.1805 1.0476 -0.2738 0
M  V30 14 C 0.9562 0.5086 1.9186 0 CFG=1
M  V30 15 C 0.2279 2.5496 0.5133 0
M  V30 16 C -0.9322 -0.9059 2.6638 0
M  V30 17 C -1.7531 2.3079 -1.0278 0
M  V30 18 N 0.5153 -0.7065 2.6488 0
M  V30 19 C -0.9644 3.2529 -0.1281 0
M  V30 20 C 1.0756 -0.7689 3.9957 0
M  V30 21 H 1.2262 -1.9528 -5.3234 0
M  V30 22 H -0.1616 -2.9745 -5.7159 0
M  V30 23 H 0.9774 -3.535 -4.4859 0
M  V30 24 H -1.5915 -0.9001 -2.1001 0
M  V30 25 H 2.3726 -2.0542 -3.251 0
M  V30 26 H 3.2571 -1.1496 -1.1715 0
M  V30 27 H 2.5931 0.936 0.5698 0
M  V30 28 H 2.6636 -0.674 1.2664 0
M  V30 29 H -0.8808 1.6246 2.0585 0
M  V30 30 H -1.3707 -1.8585 0.7802 0
M  V30 31 H -2.6263 -0.7965 1.3664 0
M  V30 32 H -2.868 1.3572 0.5265 0
M  V30 33 H -2.7769 0.4094 -0.9342 0
M  V30 34 H 1.4623 1.1945 2.6116 0
M  V30 35 H 0.7166 3.2354 1.2159 0
M  V30 36 H 0.9612 2.3325 -0.2702 0
M  V30 37 H -1.1697 -1.878 3.1142 0
M  V30 38 H -1.4244 -0.1501 3.2901 0
M  V30 39 H -1.1502 2.0412 -1.9033 0
M  V30 40 H -2.6431 2.8254 -1.4045 0
M  V30 41 H -0.6169 4.1142 -0.7099 0
M  V30 42 H -1.6228 3.6446 0.6571 0
M  V30 43 H 0.7068 0.0448 4.6304 0
M  V30 44 H 2.1694 -0.7143 3.9621 0
M  V30 45 H 0.8248 -1.7213 4.4757 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 7 8
M  V30 21 1 11 14
M  V30 22 1 16 18
M  V30 23 1 17 19
M  V30 24 1 3 21
M  V30 25 1 3 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 5 25
M  V30 29 1 7 26
M  V30 30 1 10 27
M  V30 31 1 10 28
M  V30 32 1 11 29
M  V30 33 1 12 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 15 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 16 38
M  V30 42 1 17 39
M  V30 43 1 17 40
M  V30 44 1 19 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5360696

>  <SMILES>
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2

>  <DRUGBANK_ID>
DB00514

$$$$
DB00726
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 N -0.2368 0.7105 -0.1578 0
M  V30 2 C -0.0456 2.0945 0.089 0
M  V30 3 C -0.9069 0.1588 -1.2787 0
M  V30 4 C 0.0843 -0.1563 1.0095 0
M  V30 5 C 0.6307 2.9127 -0.8273 0
M  V30 6 C -0.5406 2.6915 1.2648 0
M  V30 7 C -0.8357 0.6992 -2.5838 0
M  V30 8 C -1.7482 -0.9678 -1.1069 0
M  V30 9 C 1.025 -1.3376 0.6677 0 CFG=2
M  V30 10 C 0.8287 4.2773 -0.5501 0
M  V30 11 C 1.1363 2.3297 -2.1145 0
M  V30 12 C -0.3463 4.0479 1.5351 0
M  V30 13 C -1.5858 0.1069 -3.6319 0
M  V30 14 C -0.0261 1.9104 -3.0013 0
M  V30 15 C -2.4691 -1.5491 -2.1541 0
M  V30 16 C 1.2246 -2.2425 1.9073 0
M  V30 17 C 2.3972 -0.8376 0.1995 0
M  V30 18 C 0.345 4.8405 0.6282 0
M  V30 19 C -2.3872 -1.0092 -3.4234 0
M  V30 20 N -0.0195 -2.8478 2.4174 0
M  V30 21 C 0.1973 -3.3815 3.7662 0
M  V30 22 C -0.4946 -3.9236 1.5415 0
M  V30 23 H 0.5974 0.4219 1.7915 0
M  V30 24 H -0.8467 -0.497 1.4774 0
M  V30 25 H -1.1093 2.0986 1.977 0
M  V30 26 H -1.8882 -1.4087 -0.1242 0
M  V30 27 H 0.6126 -1.9387 -0.148 0
M  V30 28 H 1.3569 4.9101 -1.2594 0
M  V30 29 H 1.8162 1.4957 -1.9165 0
M  V30 30 H 1.7318 3.08 -2.6501 0
M  V30 31 H -0.7425 4.4811 2.4493 0
M  V30 32 H -1.5414 0.5306 -4.6342 0
M  V30 33 H 0.4015 1.7007 -3.9915 0
M  V30 34 H -0.7214 2.7514 -3.1288 0
M  V30 35 H -3.1028 -2.4104 -1.9636 0
M  V30 36 H 1.9613 -3.0265 1.6849 0
M  V30 37 H 1.6694 -1.6205 2.6967 0
M  V30 38 H 2.3174 -0.305 -0.75 0
M  V30 39 H 2.8511 -0.1646 0.9346 0
M  V30 40 H 3.0832 -1.6766 0.0403 0
M  V30 41 H 0.4983 5.8968 0.831 0
M  V30 42 H -2.9495 -1.4427 -4.2449 0
M  V30 43 H 0.4927 -2.5811 4.4539 0
M  V30 44 H 0.9712 -4.1575 3.7847 0
M  V30 45 H -0.7298 -3.8073 4.1662 0
M  V30 46 H 0.243 -4.7275 1.4366 0
M  V30 47 H -0.7398 -3.5493 0.5438 0
M  V30 48 H -1.4197 -4.3579 1.9379 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 1 9 17
M  V30 17 2 10 18
M  V30 18 2 13 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 11 14
M  V30 23 1 12 18
M  V30 24 1 15 19
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 19 42
M  V30 45 1 21 43
M  V30 46 1 21 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5584

>  <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00726

$$$$
DB00250
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4842 0.242 -1.9378 0
M  V30 2 O -1.4373 1.2673 -2.3231 0
M  V30 3 O 0.1059 -0.6291 -2.9381 0
M  V30 4 C 0.8356 1.072 -1.0847 0
M  V30 5 C -1.2677 -0.8153 -0.7433 0
M  V30 6 C 0.5246 2.0233 -0.1114 0
M  V30 7 C 2.164 0.7777 -1.3925 0
M  V30 8 C -0.5757 -1.928 -0.2619 0
M  V30 9 C -2.561 -0.5361 -0.3009 0
M  V30 10 C 1.5589 2.6739 0.566 0
M  V30 11 C 3.1877 1.4368 -0.7065 0
M  V30 12 C -1.1855 -2.7585 0.6816 0
M  V30 13 C -3.1578 -1.3761 0.643 0
M  V30 14 C 2.8965 2.3981 0.2664 0
M  V30 15 C -2.4839 -2.4996 1.1316 0
M  V30 16 N 3.9144 3.0163 0.9683 0
M  V30 17 N -3.0657 -3.3027 2.0947 0
M  V30 18 H -0.5087 2.2666 0.1237 0
M  V30 19 H 2.4151 0.0446 -2.1553 0
M  V30 20 H 0.4272 -2.1582 -0.6126 0
M  V30 21 H -3.1107 0.3235 -0.6771 0
M  V30 22 H 1.3112 3.4066 1.3301 0
M  V30 23 H 4.2211 1.1959 -0.943 0
M  V30 24 H -0.6383 -3.6179 1.0607 0
M  V30 25 H -4.1618 -1.1477 0.9921 0
M  V30 26 H 4.8784 2.8767 0.698 0
M  V30 27 H 3.7072 3.766 1.6141 0
M  V30 28 H -4.031 -3.1626 2.3607 0
M  V30 29 H -2.6122 -4.1566 2.3894 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 11 14
M  V30 18 1 13 15
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 16 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2955

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

>  <DRUGBANK_ID>
DB00250

$$$$
DB00567
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4868 -0.4056 1.2174 0
M  V30 2 C -0.066 -1.958 0.4588 0 CFG=1
M  V30 3 C 0.0636 -0.9486 2.9016 0
M  V30 4 N -1.4763 -2.0921 0.7421 0
M  V30 5 C -0.4556 -1.9591 -1.0519 0 CFG=1
M  V30 6 C -1.3359 -1.5225 3.0258 0
M  V30 7 C -2.0384 -2.0066 1.9754 0
M  V30 8 C -1.913 -2.1693 -0.5295 0
M  V30 9 N -0.2276 -0.7185 -1.8395 0
M  V30 10 C -1.8671 -1.4681 4.4374 0
M  V30 11 C -3.4635 -2.4153 2.1154 0
M  V30 12 O -3.0138 -2.2563 -1.0207 0
M  V30 13 C 1.0227 -0.4187 -2.3409 0
M  V30 14 O -4.3519 -1.7891 2.6643 0
M  V30 15 O -3.6719 -3.6334 1.5822 0
M  V30 16 O 1.9881 -1.1637 -2.162 0
M  V30 17 C 1.1098 0.9202 -3.1204 0 CFG=2
M  V30 18 N 2.0553 0.7775 -4.2422 0
M  V30 19 C 1.4975 2.0814 -2.2235 0
M  V30 20 C 2.5844 1.9997 -1.338 0
M  V30 21 C 0.7831 3.2886 -2.2984 0
M  V30 22 C 2.9306 3.0867 -0.5331 0
M  V30 23 C 1.1325 4.3748 -1.4936 0
M  V30 24 C 2.204 4.2725 -0.6097 0
M  V30 25 H 0.5163 -2.8386 0.7547 0
M  V30 26 H 0.7974 -1.688 3.2402 0
M  V30 27 H 0.1604 -0.0654 3.5422 0
M  V30 28 H -0.0933 -2.84 -1.5973 0
M  V30 29 H -0.9849 -0.0581 -1.9777 0
M  V30 30 H -2.1181 -0.4371 4.707 0
M  V30 31 H -1.106 -1.8312 5.1372 0
M  V30 32 H -2.7502 -2.0923 4.5955 0
M  V30 33 H -4.6396 -3.7624 1.6562 0
M  V30 34 H 0.1208 1.1117 -3.555 0
M  V30 35 H 2.3272 1.7062 -4.5602 0
M  V30 36 H 2.9048 0.3462 -3.8707 0
M  V30 37 H 3.1696 1.0845 -1.2615 0
M  V30 38 H -0.0521 3.3946 -2.9877 0
M  V30 39 H 3.7685 3.0054 0.1546 0
M  V30 40 H 0.5692 5.3025 -1.5576 0
M  V30 41 H 2.475 5.1175 0.0178 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 5 8
M  V30 25 2 6 7
M  V30 26 1 23 24
M  V30 27 1 2 25
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 10 31
M  V30 34 1 10 32
M  V30 35 1 15 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 42 1 23 40
M  V30 43 1 24 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
27447

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

>  <DRUGBANK_ID>
DB00567

$$$$
DB00339
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 -1.4122 0.8628 -2.1975 0
M  V30 2 C -0.3889 0.3972 -1.7138 0
M  V30 3 N 0.6898 0.0596 -2.4861 0
M  V30 4 C -0.2299 0.1593 -0.2532 0
M  V30 5 N 0.9578 -0.3647 0.1719 0
M  V30 6 C -1.2658 0.4684 0.6154 0
M  V30 7 C 1.0435 -0.5586 1.5089 0
M  V30 8 N -1.1682 0.2694 1.9556 0
M  V30 9 C 0.0077 -0.2498 2.3791 0
M  V30 10 H 1.5214 -0.3237 -2.0505 0
M  V30 11 H 0.6512 0.1945 -3.4859 0
M  V30 12 H -2.2037 0.8844 0.2627 0
M  V30 13 H 1.9775 -0.9741 1.8715 0
M  V30 14 H 0.0971 -0.4131 3.4477 0
M  V30 END ATOM
M  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 8 9
M  V30 10 1 3 10
M  V30 11 1 3 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1046

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

>  <DRUGBANK_ID>
DB00339

$$$$
DB00264
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.389 1.1674 -1.0116 0
M  V30 2 C 1.3415 0.3572 -0.4578 0
M  V30 3 C -0.9097 0.5927 -1.22 0
M  V30 4 C 2.6044 0.9391 -0.3361 0
M  V30 5 C 1.1508 -0.9519 -0.0174 0
M  V30 6 C -1.7819 1.6727 -1.8733 0 CFG=2
M  V30 7 C 3.6692 0.2226 0.2144 0
M  V30 8 C 2.2163 -1.6716 0.5359 0
M  V30 9 O -1.9606 2.7703 -0.9591 0
M  V30 10 C -3.1645 1.143 -2.2963 0
M  V30 11 C 3.4859 -1.0924 0.6547 0
M  V30 12 N -3.9265 0.6545 -1.1354 0
M  V30 13 C 4.6346 -1.8671 1.2598 0
M  V30 14 C -5.3326 0.3716 -1.4498 0
M  V30 15 C 4.9497 -1.4355 2.6936 0
M  V30 16 C -6.0826 0.1471 -0.1343 0
M  V30 17 C -5.4809 -0.8606 -2.3431 0
M  V30 18 O 5.7055 -0.2213 2.6797 0
M  V30 19 C 5.9646 0.249 3.9955 0
M  V30 20 H -0.8328 -0.2752 -1.8848 0
M  V30 21 H -1.3307 0.307 -0.249 0
M  V30 22 H 2.7645 1.9605 -0.6716 0
M  V30 23 H 0.1864 -1.4444 -0.0845 0
M  V30 24 H -1.268 2.0815 -2.7511 0
M  V30 25 H 4.6435 0.6991 0.3049 0
M  V30 26 H 2.0431 -2.6907 0.8742 0
M  V30 27 H -1.0705 2.9627 -0.6064 0
M  V30 28 H -3.0313 0.3439 -3.0326 0
M  V30 29 H -3.7144 1.9659 -2.7691 0
M  V30 30 H -3.8831 1.3984 -0.4301 0
M  V30 31 H 5.5166 -1.7474 0.6186 0
M  V30 32 H 4.3833 -2.9347 1.2564 0
M  V30 33 H -5.7871 1.2368 -1.9483 0
M  V30 34 H 4.0303 -1.301 3.2761 0
M  V30 35 H 5.56 -2.2102 3.172 0
M  V30 36 H -6.0209 1.0309 0.5106 0
M  V30 37 H -5.6766 -0.7064 0.4202 0
M  V30 38 H -7.1439 -0.0485 -0.3227 0
M  V30 39 H -4.9965 -1.7375 -1.8991 0
M  V30 40 H -5.045 -0.6959 -3.3334 0
M  V30 41 H -6.5388 -1.1035 -2.4924 0
M  V30 42 H 6.5524 1.1679 3.923 0
M  V30 43 H 6.5394 -0.4904 4.561 0
M  V30 44 H 5.0271 0.4744 4.5128 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 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 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 8 11
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 6 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 10 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 13 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 17 40
M  V30 41 1 17 41
M  V30 42 1 19 42
M  V30 43 1 19 43
M  V30 44 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4171

>  <SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

>  <DRUGBANK_ID>
DB00264

$$$$
DB00601
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.9954 -3.274 0.6382 0
M  V30 2 C -1.5924 -2.0686 0.2032 0
M  V30 3 C -2.3243 -1.3821 -0.783 0
M  V30 4 C -0.4475 -1.5316 0.8012 0
M  V30 5 N -3.4623 -1.8876 -1.4116 0
M  V30 6 C -1.8246 -0.1233 -1.1498 0
M  V30 7 C 0.0245 -0.2737 0.4295 0
M  V30 8 C -3.7469 -3.3348 -1.3641 0
M  V30 9 C -4.6735 -1.0442 -1.4443 0
M  V30 10 C -0.6766 0.4249 -0.5562 0
M  V30 11 N 1.1708 0.2888 1.0314 0
M  V30 12 C -4.759 -3.7163 -2.4558 0
M  V30 13 C -5.6428 -1.5399 -2.529 0
M  V30 14 C 2.2242 -0.4078 1.6 0
M  V30 15 C 1.2959 1.6827 1.3339 0
M  V30 16 O -5.9581 -2.9305 -2.3674 0
M  V30 17 O 2.4162 -1.6124 1.6157 0
M  V30 18 O 3.0967 0.476 2.1831 0
M  V30 19 C 2.7433 1.8044 1.761 0 CFG=1
M  V30 20 C 3.6614 2.2203 0.6028 0
M  V30 21 N 5.017 2.4794 1.0557 0
M  V30 22 C 5.356 3.6737 1.646 0
M  V30 23 O 4.5496 4.5785 1.8366 0
M  V30 24 C 6.7933 3.7607 2.0791 0
M  V30 25 H 0.0427 -2.1244 1.5676 0
M  V30 26 H -2.3076 0.4422 -1.9431 0
M  V30 27 H -2.8359 -3.9221 -1.5264 0
M  V30 28 H -4.1674 -3.5861 -0.3827 0
M  V30 29 H -5.1626 -1.104 -0.4639 0
M  V30 30 H -4.4491 0.0085 -1.6426 0
M  V30 31 H -0.3389 1.3934 -0.9125 0
M  V30 32 H -4.3243 -3.5903 -3.4548 0
M  V30 33 H -5.0425 -4.7679 -2.347 0
M  V30 34 H -6.5808 -0.9786 -2.4713 0
M  V30 35 H -5.2228 -1.3837 -3.53 0
M  V30 36 H 1.0458 2.336 0.4943 0
M  V30 37 H 0.6259 1.9023 2.1736 0
M  V30 38 H 2.8427 2.489 2.6101 0
M  V30 39 H 3.2827 3.1291 0.1217 0
M  V30 40 H 3.7338 1.4294 -0.1513 0
M  V30 41 H 5.6991 1.7323 0.9995 0
M  V30 42 H 7.1263 4.8008 2.0241 0
M  V30 43 H 7.4357 3.1565 1.4323 0
M  V30 44 H 6.8798 3.403 3.1085 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 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 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 7 10
M  V30 25 1 13 16
M  V30 26 1 18 19
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 8 27
M  V30 30 1 8 28
M  V30 31 1 9 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 15 36
M  V30 39 1 15 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 24 42
M  V30 45 1 24 43
M  V30 46 1 24 44
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>
441401

>  <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1

>  <DRUGBANK_ID>
DB00601

$$$$
DB00619
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3029 -1.2734 0.1591 0
M  V30 2 C 3.2588 -0.6985 0.443 0
M  V30 3 N 2.0304 -1.2841 0.6886 0
M  V30 4 C 3.2602 0.7908 0.4955 0
M  V30 5 C 1.7428 -2.6637 0.753 0
M  V30 6 C 4.0816 1.4906 -0.394 0
M  V30 7 C 2.4854 1.4948 1.4263 0
M  V30 8 C 0.3906 -3.0394 0.7608 0
M  V30 9 C 2.7171 -3.65 0.8395 0
M  V30 10 C 4.106 2.8865 -0.3735 0
M  V30 11 C 2.5136 2.8925 1.4454 0
M  V30 12 C -0.0154 -4.3819 0.839 0
M  V30 13 C 2.3455 -4.9919 0.9194 0
M  V30 14 C 3.3179 3.6015 0.5414 0
M  V30 15 N -1.367 -4.7595 0.8504 0
M  V30 16 C 0.9922 -5.3702 0.9206 0
M  V30 17 C 3.3611 5.1163 0.5688 0
M  V30 18 C -2.5779 -4.0735 0.8233 0
M  V30 19 C 0.6631 -6.8373 1.0114 0
M  V30 20 N 2.9815 5.7295 -0.7129 0
M  V30 21 N -3.6661 -4.8615 0.8344 0
M  V30 22 N -2.6468 -2.7367 0.7936 0
M  V30 23 C 3.2837 7.1758 -0.6945 0
M  V30 24 C 1.5434 5.5438 -1.0031 0
M  V30 25 C -4.8883 -4.2832 0.7994 0
M  V30 26 C -3.87 -2.1835 0.7691 0
M  V30 27 C 2.8518 7.8848 -1.9981 0
M  V30 28 C 1.1116 6.2556 -2.3062 0
M  V30 29 C -6.0317 -5.2123 0.8056 0
M  V30 30 C -5.0325 -2.9119 0.7693 0
M  V30 31 N 1.4153 7.6993 -2.2784 0
M  V30 32 C -5.9444 -6.4649 1.4186 0
M  V30 33 C -7.2647 -4.9183 0.2029 0
M  V30 34 C 1.0506 8.3285 -3.5453 0
M  V30 35 N -6.947 -7.3789 1.4813 0
M  V30 36 C -8.3145 -5.8372 0.2439 0
M  V30 37 C -8.1094 -7.0421 0.8906 0
M  V30 38 H 1.2299 -0.6694 0.7582 0
M  V30 39 H 4.7008 0.9505 -1.1072 0
M  V30 40 H 1.8799 0.9714 2.1613 0
M  V30 41 H -0.3595 -2.2591 0.6948 0
M  V30 42 H 3.775 -3.4073 0.8545 0
M  V30 43 H 4.74 3.422 -1.0778 0
M  V30 44 H 1.9098 3.4257 2.1768 0
M  V30 45 H 3.1292 -5.7439 0.9838 0
M  V30 46 H -1.5677 -5.7476 0.8671 0
M  V30 47 H 4.3945 5.3907 0.8206 0
M  V30 48 H 2.7352 5.502 1.3846 0
M  V30 49 H 0.111 -7.1578 0.1222 0
M  V30 50 H 0.067 -7.038 1.9075 0
M  V30 51 H 1.5674 -7.4519 1.0754 0
M  V30 52 H 2.7895 7.6618 0.1578 0
M  V30 53 H 4.3639 7.3208 -0.5718 0
M  V30 54 H 0.9314 5.9199 -0.1718 0
M  V30 55 H 1.3168 4.4778 -1.1191 0
M  V30 56 H -3.8875 -1.0977 0.7512 0
M  V30 57 H 3.4612 7.5068 -2.8303 0
M  V30 58 H 3.0681 8.9549 -1.8941 0
M  V30 59 H 1.6073 5.7719 -3.1589 0
M  V30 60 H 0.0315 6.1131 -2.4322 0
M  V30 61 H -5.9943 -2.4185 0.7642 0
M  V30 62 H -5.0257 -6.7836 1.9072 0
M  V30 63 H -7.4211 -3.9806 -0.3238 0
M  V30 64 H 1.5979 7.9044 -4.3947 0
M  V30 65 H 1.2506 9.4051 -3.5099 0
M  V30 66 H -0.0222 8.2136 -3.7352 0
M  V30 67 H -9.2679 -5.6182 -0.224 0
M  V30 68 H -8.8946 -7.7902 0.9491 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 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 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 2 35 37
M  V30 37 1 11 14
M  V30 38 1 13 16
M  V30 39 1 26 30
M  V30 40 1 28 31
M  V30 41 1 36 37
M  V30 42 1 3 38
M  V30 43 1 6 39
M  V30 44 1 7 40
M  V30 45 1 8 41
M  V30 46 1 9 42
M  V30 47 1 10 43
M  V30 48 1 11 44
M  V30 49 1 13 45
M  V30 50 1 15 46
M  V30 51 1 17 47
M  V30 52 1 17 48
M  V30 53 1 19 49
M  V30 54 1 19 50
M  V30 55 1 19 51
M  V30 56 1 23 52
M  V30 57 1 23 53
M  V30 58 1 24 54
M  V30 59 1 24 55
M  V30 60 1 26 56
M  V30 61 1 27 57
M  V30 62 1 27 58
M  V30 63 1 28 59
M  V30 64 1 28 60
M  V30 65 1 30 61
M  V30 66 1 32 62
M  V30 67 1 33 63
M  V30 68 1 34 64
M  V30 69 1 34 65
M  V30 70 1 34 66
M  V30 71 1 36 67
M  V30 72 1 37 68
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5291

>  <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1

>  <DRUGBANK_ID>
DB00619

$$$$
DB00477
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.5462 5.0523 0.1626 0
M  V30 2 C -0.685 3.929 1.143 0
M  V30 3 C -0.3021 2.6933 0.6107 0
M  V30 4 C -0.3784 4.2568 2.4517 0
M  V30 5 C 0.4095 1.7333 1.3666 0
M  V30 6 C 0.3099 3.3333 3.2292 0
M  V30 7 N 0.8058 0.4765 0.821 0
M  V30 8 C 0.6965 2.0833 2.7033 0
M  V30 9 C 1.3285 -0.6216 1.5664 0
M  V30 10 C 0.748 0.3266 -0.6521 0
M  V30 11 S 1.5684 1.028 3.8342 0
M  V30 12 C 1.7001 -0.4886 2.9198 0
M  V30 13 C 1.4924 -1.9084 1.0024 0
M  V30 14 C -0.6013 -0.2395 -1.118 0
M  V30 15 C 2.2261 -1.5801 3.6409 0
M  V30 16 C 2.0105 -2.9912 1.7242 0
M  V30 17 C -0.6001 -0.4386 -2.6388 0
M  V30 18 C 2.3824 -2.8262 3.0467 0
M  V30 19 N -1.9151 -0.8293 -3.1723 0
M  V30 20 C -2.32 -2.1669 -2.7344 0
M  V30 21 C -1.9005 -0.7745 -4.6371 0
M  V30 22 H -0.5956 2.501 -0.4153 0
M  V30 23 H -0.6712 5.2141 2.8728 0
M  V30 24 H 0.5455 3.5914 4.2604 0
M  V30 25 H 1.5715 -0.3018 -1.015 0
M  V30 26 H 0.9548 1.2813 -1.1531 0
M  V30 27 H 1.2062 -2.1222 -0.0216 0
M  V30 28 H -1.4176 0.4347 -0.8353 0
M  V30 29 H -0.8012 -1.188 -0.6095 0
M  V30 30 H 2.5158 -1.4595 4.6832 0
M  V30 31 H 2.1159 -3.9614 1.2454 0
M  V30 32 H -0.3076 0.5161 -3.0953 0
M  V30 33 H 0.1663 -1.1732 -2.9185 0
M  V30 34 H 2.7857 -3.6588 3.6158 0
M  V30 35 H -2.4695 -2.2026 -1.651 0
M  V30 36 H -1.5855 -2.9316 -3.0115 0
M  V30 37 H -3.2838 -2.4417 -3.1785 0
M  V30 38 H -1.1718 -1.4701 -5.0687 0
M  V30 39 H -1.6604 0.237 -4.9833 0
M  V30 40 H -2.8901 -1.0141 -5.0424 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 8
M  V30 22 1 11 12
M  V30 23 1 16 18
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2726

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

>  <DRUGBANK_ID>
DB00477

$$$$
DB00213
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.0815 -1.6324 -2.3676 0 CFG=1
M  V30 2 O 0.8025 -2.5105 -3.2124 0
M  V30 3 C 0.713 -1.5953 -0.7509 0
M  V30 4 C 0.246 0.0919 -2.8472 0
M  V30 5 N 0.2106 -1.0472 0.3334 0
M  V30 6 N 1.9162 -2.1977 -0.5021 0
M  V30 7 C -0.5201 1.1148 -2.0526 0
M  V30 8 C 1.1462 -1.2726 1.3113 0
M  V30 9 C 2.2253 -1.996 0.8164 0
M  V30 10 N 0.2315 1.9635 -1.3014 0
M  V30 11 C -1.9169 1.2017 -2.1224 0
M  V30 12 C 1.1462 -0.8878 2.6586 0
M  V30 13 C 3.3188 -2.37 1.6 0
M  V30 14 C -0.422 2.8675 -0.5485 0
M  V30 15 O -2.5484 0.3132 -2.955 0
M  V30 16 C -2.5689 2.1365 -1.3025 0
M  V30 17 C 2.2338 -1.2507 3.4696 0
M  V30 18 C 3.3001 -1.9938 2.9517 0
M  V30 19 C -1.8 2.9888 -0.5107 0
M  V30 20 C -3.5839 0.8739 -3.7584 0
M  V30 21 O -3.9392 2.1491 -1.3238 0
M  V30 22 O 4.4035 -2.3949 3.6571 0
M  V30 23 C -4.607 2.8963 -0.3147 0
M  V30 24 C 4.2759 -2.4103 5.0687 0
M  V30 25 F 5.3556 -3.0663 5.5649 0
M  V30 26 F 4.3473 -1.1399 5.5369 0
M  V30 27 H 1.3245 0.2669 -2.7599 0
M  V30 28 H -0.0058 0.1926 -3.9087 0
M  V30 29 H 2.4577 -2.6989 -1.1925 0
M  V30 30 H 0.3184 -0.3103 3.0557 0
M  V30 31 H 4.1498 -2.9325 1.1869 0
M  V30 32 H 0.2126 3.5132 0.0521 0
M  V30 33 H 2.2184 -0.9103 4.5012 0
M  V30 34 H -2.2329 3.7428 0.1334 0
M  V30 35 H -4.5528 0.7554 -3.2652 0
M  V30 36 H -3.6204 0.305 -4.6926 0
M  V30 37 H -3.3984 1.9224 -4.0177 0
M  V30 38 H -4.2965 2.5813 0.6869 0
M  V30 39 H -5.6793 2.6989 -0.408 0
M  V30 40 H -4.4537 3.9706 -0.4583 0
M  V30 41 H 3.3666 -2.9086 5.4229 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 2 8 9
M  V30 27 1 16 19
M  V30 28 1 17 18
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 17 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 24 41
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>
4679

>  <SMILES>
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1

>  <DRUGBANK_ID>
DB00213

$$$$
DB00867
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1452 4.6419 2.4368 0
M  V30 2 C -2.978 3.5343 1.6592 0
M  V30 3 C -3.052 3.6049 0.2725 0
M  V30 4 C -2.7292 2.3262 2.2982 0
M  V30 5 C -2.8743 2.4441 -0.4835 0
M  V30 6 C -2.551 1.1663 1.5422 0
M  V30 7 C -2.6233 1.2106 0.1416 0
M  V30 8 C -2.436 -0.0564 -0.6757 0 CFG=1
M  V30 9 O -3.5725 -0.2072 -1.5373 0
M  V30 10 C -1.1132 -0.0791 -1.5086 0 CFG=1
M  V30 11 N 0.0662 -0.0326 -0.6193 0
M  V30 12 C -1.0645 -1.3346 -2.3927 0
M  V30 13 C 1.261 0.4978 -1.2833 0
M  V30 14 C 2.46 0.5647 -0.3223 0
M  V30 15 C 2.9498 -0.7918 0.1308 0
M  V30 16 C 2.6508 -1.2598 1.419 0
M  V30 17 C 3.6924 -1.607 -0.7347 0
M  V30 18 C 3.0876 -2.5189 1.8365 0
M  V30 19 C 4.1282 -2.8655 -0.318 0
M  V30 20 C 3.8237 -3.3113 0.9622 0
M  V30 21 O 4.2698 -4.5469 1.3276 0
M  V30 22 H -3.287 5.4071 1.856 0
M  V30 23 H -3.244 4.5446 -0.2352 0
M  V30 24 H -2.669 2.2875 3.382 0
M  V30 25 H -2.9321 2.5012 -1.5689 0
M  V30 26 H -2.3457 0.2291 2.0542 0
M  V30 27 H -2.4508 -0.9262 -0.0063 0
M  V30 28 H -4.3433 0.1228 -1.0431 0
M  V30 29 H -1.1176 0.7952 -2.1728 0
M  V30 30 H 0.2674 -0.9676 -0.2612 0
M  V30 31 H -1.1005 -2.2481 -1.7886 0
M  V30 32 H -1.9095 -1.3584 -3.0888 0
M  V30 33 H -0.1538 -1.3668 -2.999 0
M  V30 34 H 1.5243 -0.1089 -2.1563 0
M  V30 35 H 1.0555 1.5158 -1.6357 0
M  V30 36 H 3.2898 1.0833 -0.8198 0
M  V30 37 H 2.2056 1.1827 0.5488 0
M  V30 38 H 2.0705 -0.6429 2.1027 0
M  V30 39 H 3.937 -1.2671 -1.7382 0
M  V30 40 H 2.8446 -2.8593 2.8378 0
M  V30 41 H 4.7043 -3.4953 -0.9895 0
M  V30 42 H 4.0005 -4.7121 2.2459 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 6 7
M  V30 22 1 19 20
M  V30 23 1 1 22
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 21 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
33572

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

>  <DRUGBANK_ID>
DB00867

$$$$
DB00177
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6662 -4.6072 2.6988 0
M  V30 2 C -1.7681 -3.4158 2.4465 0
M  V30 3 O -2.9233 -2.7858 2.7679 0
M  V30 4 C -0.7597 -2.5424 1.6613 0 CFG=1
M  V30 5 N -1.1168 -1.1022 1.7926 0
M  V30 6 C 0.7223 -2.8917 1.9923 0
M  V30 7 C -0.9373 -0.4909 3.0316 0
M  V30 8 C -1.8482 -0.4962 0.6757 0
M  V30 9 C 1.7167 -1.8523 1.4584 0
M  V30 10 C 1.122 -4.2554 1.4034 0
M  V30 11 O -0.4711 -1.1028 3.9938 0
M  V30 12 C -1.3537 0.9672 3.1656 0
M  V30 13 C -0.9967 -0.3014 -0.5565 0
M  V30 14 C -0.9509 1.5674 4.5136 0
M  V30 15 C 0.0442 0.6358 -0.5682 0
M  V30 16 C -1.239 -1.0515 -1.7152 0
M  V30 17 C -1.361 3.0363 4.6128 0
M  V30 18 C 0.8314 0.8118 -1.7099 0
M  V30 19 C -0.4499 -0.875 -2.8556 0
M  V30 20 C -0.963 3.6366 5.9519 0
M  V30 21 C 0.5945 0.0599 -2.8695 0
M  V30 22 C 1.4408 0.2279 -4.062 0
M  V30 23 C 1.3639 1.3467 -4.9228 0
M  V30 24 C 2.4086 -0.7617 -4.3335 0
M  V30 25 C 0.385 2.4119 -4.7507 0
M  V30 26 C 2.2632 1.4538 -6.002 0
M  V30 27 C 3.2837 -0.6474 -5.4149 0
M  V30 28 N 0.7076 3.7414 -4.918 0
M  V30 29 N -0.921 2.2343 -4.485 0
M  V30 30 C 3.214 0.463 -6.2471 0
M  V30 31 N -0.405 4.4341 -4.7201 0
M  V30 32 N -1.3339 3.5077 -4.4622 0
M  V30 33 H -3.4143 -3.4661 3.2741 0
M  V30 34 H -0.931 -2.81 0.6108 0
M  V30 35 H 0.8513 -2.9605 3.079 0
M  V30 36 H -2.7034 -1.1471 0.4543 0
M  V30 37 H -2.282 0.47 0.9442 0
M  V30 38 H 1.5538 -0.8639 1.8964 0
M  V30 39 H 2.7448 -2.1412 1.7046 0
M  V30 40 H 1.6501 -1.7659 0.3693 0
M  V30 41 H 0.9822 -4.2739 0.317 0
M  V30 42 H 2.1765 -4.4715 1.6088 0
M  V30 43 H 0.5425 -5.0751 1.834 0
M  V30 44 H -2.4428 1.0244 3.0584 0
M  V30 45 H -0.8861 1.5459 2.3631 0
M  V30 46 H 0.1342 1.4767 4.648 0
M  V30 47 H -1.4191 0.9986 5.3268 0
M  V30 48 H 0.263 1.2301 0.3152 0
M  V30 49 H -2.0441 -1.7826 -1.7437 0
M  V30 50 H -0.8887 3.6103 3.8071 0
M  V30 51 H -2.4458 3.1297 4.4851 0
M  V30 52 H 1.6405 1.5396 -1.6884 0
M  V30 53 H -0.6604 -1.4659 -3.7449 0
M  V30 54 H -1.2656 4.6873 6.0012 0
M  V30 55 H -1.4448 3.1052 6.7789 0
M  V30 56 H 0.1209 3.588 6.0969 0
M  V30 57 H 2.4914 -1.6301 -3.6811 0
M  V30 58 H 2.2181 2.3147 -6.6678 0
M  V30 59 H 4.0234 -1.4224 -5.5991 0
M  V30 60 H 3.8968 0.56 -7.0874 0
M  V30 61 H -2.2985 3.7597 -4.2669 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 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 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 29 32
M  V30 32 1 19 21
M  V30 33 1 27 30
M  V30 34 1 31 32
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 6 35
M  V30 38 1 8 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 12 44
M  V30 47 1 12 45
M  V30 48 1 14 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 17 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 20 54
M  V30 57 1 20 55
M  V30 58 1 20 56
M  V30 59 1 24 57
M  V30 60 1 26 58
M  V30 61 1 27 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 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60846

>  <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O

>  <DRUGBANK_ID>
DB00177

$$$$
DB00700
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3835 4.7263 4.0734 0
M  V30 2 C 0.8331 3.8861 3.366 0
M  V30 3 C 1.1748 3.8124 1.9275 0
M  V30 4 C -0.2411 2.9731 3.8925 0
M  V30 5 C 0.5822 2.9388 1.0923 0
M  V30 6 C -0.2948 1.6789 3.0915 0
M  V30 7 C -0.443 1.8891 1.5528 0 CFG=2
M  V30 8 C 0.955 2.9584 -0.3784 0
M  V30 9 C -0.274 0.5522 0.7834 0 CFG=2
M  V30 10 C -1.8624 2.4325 1.2599 0
M  V30 11 C 1.1716 1.5741 -1.011 0 CFG=2
M  V30 12 O 0.5525 -0.418 1.4374 0
M  V30 13 C -0.0358 0.6665 -0.718 0 CFG=1
M  V30 14 C -0.8405 -0.7637 1.334 0 CFG=2
M  V30 15 C 2.511 0.9365 -0.6648 0
M  V30 16 C 0.0202 -0.7172 -1.3915 0 CFG=1
M  V30 17 C -1.0655 -1.9843 0.48 0
M  V30 18 O 3.0691 0.13 -1.4016 0
M  V30 19 O 2.9954 1.3408 0.5354 0
M  V30 20 C -1.1745 -1.6298 -1.0142 0 CFG=2
M  V30 21 C 0.0222 -0.7125 -2.921 0
M  V30 22 C 4.2141 0.7083 0.926 0
M  V30 23 C -0.974 -2.7964 -2.0357 0 CFG=2
M  V30 24 C -2.5573 -0.9547 -1.2417 0
M  V30 25 C -0.601 -2.0509 -3.3378 0
M  V30 26 O -2.1798 -3.5417 -2.236 0
M  V30 27 C 0.0623 -3.8636 -1.6925 0
M  V30 28 C -2.1052 -4.7481 -1.6062 0
M  V30 29 C -0.7459 -4.9463 -1.0153 0
M  V30 30 O -3.0345 -5.5335 -1.5191 0
M  V30 31 H 1.9134 4.5341 1.595 0
M  V30 32 H -0.0107 2.7362 4.9373 0
M  V30 33 H -1.1968 3.5053 3.8691 0
M  V30 34 H 0.6298 1.1246 3.3027 0
M  V30 35 H -1.1173 1.0666 3.4796 0
M  V30 36 H 0.139 3.4606 -0.9156 0
M  V30 37 H 1.8495 3.5732 -0.5443 0
M  V30 38 H -2.0304 2.5878 0.1887 0
M  V30 39 H -2.0468 3.3943 1.7502 0
M  V30 40 H -2.6283 1.7284 1.6052 0
M  V30 41 H 1.2236 1.7491 -2.0953 0
M  V30 42 H -0.9079 1.1822 -1.1406 0
M  V30 43 H -1.4174 -0.7823 2.2477 0
M  V30 44 H 0.9392 -1.2234 -1.0663 0
M  V30 45 H -0.2338 -2.6689 0.6723 0
M  V30 46 H -1.9727 -2.5024 0.8135 0
M  V30 47 H -0.5705 0.1162 -3.3246 0
M  V30 48 H 1.0379 -0.6091 -3.3166 0
M  V30 49 H 4.4922 1.0899 1.9123 0
M  V30 50 H 4.0776 -0.375 0.9999 0
M  V30 51 H 5.0146 0.9525 0.2209 0
M  V30 52 H -2.6859 -0.5999 -2.2688 0
M  V30 53 H -2.7157 -0.0958 -0.5822 0
M  V30 54 H -3.3722 -1.6573 -1.0328 0
M  V30 55 H -1.4896 -1.8718 -3.956 0
M  V30 56 H 0.0915 -2.6198 -3.9673 0
M  V30 57 H 0.4913 -4.2931 -2.6072 0
M  V30 58 H 0.9036 -3.5149 -1.0883 0
M  V30 59 H -0.3593 -5.9397 -1.2555 0
M  V30 60 H -0.8004 -4.8139 0.0674 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 6 7
M  V30 31 1 11 13
M  V30 32 1 12 14
M  V30 33 1 17 20
M  V30 34 1 23 25
M  V30 35 1 28 29
M  V30 36 1 3 31
M  V30 37 1 4 32
M  V30 38 1 4 33
M  V30 39 1 6 34
M  V30 40 1 6 35
M  V30 41 1 8 36
M  V30 42 1 8 37
M  V30 43 1 10 38
M  V30 44 1 10 39
M  V30 45 1 10 40
M  V30 46 1 11 41
M  V30 47 1 13 42
M  V30 48 1 14 43
M  V30 49 1 16 44
M  V30 50 1 17 45
M  V30 51 1 17 46
M  V30 52 1 21 47
M  V30 53 1 21 48
M  V30 54 1 22 49
M  V30 55 1 22 50
M  V30 56 1 22 51
M  V30 57 1 24 52
M  V30 58 1 24 53
M  V30 59 1 24 54
M  V30 60 1 25 55
M  V30 61 1 25 56
M  V30 62 1 27 57
M  V30 63 1 27 58
M  V30 64 1 29 59
M  V30 65 1 29 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 9 11 13 14 16 20 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
443872

>  <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC

>  <DRUGBANK_ID>
DB00700

$$$$
DB00458
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 N 0.7897 -0.3948 -0.5528 0
M  V30 2 C 0.8865 -0.4456 -1.9639 0
M  V30 3 C 1.6216 0.3601 0.3019 0
M  V30 4 C -0.1833 -1.2899 0.1137 0
M  V30 5 C 1.1842 0.6751 -2.7705 0
M  V30 6 C 0.7414 -1.6912 -2.6209 0
M  V30 7 C 1.6966 1.7559 0.1796 0
M  V30 8 C 2.3811 -0.2626 1.3064 0
M  V30 9 C -1.0734 -0.5431 1.1209 0
M  V30 10 C 1.3116 0.5118 -4.1717 0
M  V30 11 C 1.4067 2.0887 -2.2701 0
M  V30 12 C 0.8571 -1.8322 -4.0059 0
M  V30 13 C 2.5087 2.5006 1.0502 0
M  V30 14 C 0.8873 2.4442 -0.8832 0
M  V30 15 C 3.1895 0.4805 2.1691 0
M  V30 16 C -2.1804 -1.4665 1.6467 0
M  V30 17 C 1.1414 -0.7249 -4.7849 0
M  V30 18 C 3.2513 1.8635 2.0417 0
M  V30 19 N -2.9742 -0.8692 2.7345 0
M  V30 20 C -3.8712 -1.874 3.3118 0
M  V30 21 C -3.7527 0.2861 2.2836 0
M  V30 22 H 0.3355 -2.1258 0.5985 0
M  V30 23 H -0.8663 -1.7341 -0.6212 0
M  V30 24 H 0.575 -2.5979 -2.0447 0
M  V30 25 H 2.3637 -1.3434 1.4113 0
M  V30 26 H -1.5091 0.3328 0.6267 0
M  V30 27 H -0.4771 -0.1778 1.9649 0
M  V30 28 H 1.5504 1.3712 -4.7964 0
M  V30 29 H 2.4831 2.2999 -2.3288 0
M  V30 30 H 0.9099 2.7721 -2.9725 0
M  V30 31 H 0.7432 -2.8101 -4.4645 0
M  V30 32 H 2.5651 3.5824 0.9587 0
M  V30 33 H -0.1743 2.1905 -0.773 0
M  V30 34 H 0.9538 3.5314 -0.7503 0
M  V30 35 H 3.7716 -0.0233 2.9355 0
M  V30 36 H -2.8321 -1.7749 0.8185 0
M  V30 37 H -1.6974 -2.3762 2.0269 0
M  V30 38 H 1.2446 -0.821 -5.8617 0
M  V30 39 H 3.8787 2.4456 2.711 0
M  V30 40 H -3.299 -2.7202 3.7081 0
M  V30 41 H -4.5905 -2.2558 2.5782 0
M  V30 42 H -4.4288 -1.4539 4.1565 0
M  V30 43 H -4.4201 0.035 1.4514 0
M  V30 44 H -3.1005 1.1081 1.9732 0
M  V30 45 H -4.3631 0.6823 3.1035 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 11 14
M  V30 22 1 12 17
M  V30 23 1 15 18
M  V30 24 1 4 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 14 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 20 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 21 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3696

>  <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00458

$$$$
DB00305
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8139 1.2856 0.8033 0
M  V30 2 C -1.8905 0.6238 1.2674 0
M  V30 3 C -2.0717 -0.2499 2.4723 0
M  V30 4 C -0.5404 0.6392 0.6658 0
M  V30 5 C -1.0613 -1.0014 2.9575 0
M  V30 6 C -3.4564 -0.1935 3.052 0
M  V30 7 N -0.1475 1.3656 -0.4417 0
M  V30 8 C 0.4543 -0.1204 1.1203 0
M  V30 9 N -1.1306 -1.8307 4.0515 0
M  V30 10 C 0.2989 -0.9803 2.2831 0
M  V30 11 C 1.2859 1.1575 -0.7136 0 CFG=2
M  V30 12 C -0.9338 1.5895 -1.6505 0
M  V30 13 C 1.6822 -0.0227 0.2398 0 CFG=2
M  V30 14 O 1.232 -1.6574 2.7064 0
M  V30 15 O 2.0718 2.2883 -0.2957 0
M  V30 16 C 1.3857 0.9859 -2.2096 0 CFG=2
M  V30 17 C 0.0472 1.3608 -2.7781 0 CFG=1
M  V30 18 C 2.0413 -1.3542 -0.4237 0
M  V30 19 C 1.5567 3.5702 -0.6169 0
M  V30 20 N 0.6079 0.0411 -3.0286 0
M  V30 21 O 0.8822 -2.0171 -0.9448 0
M  V30 22 C 1.1536 -3.0776 -1.7349 0
M  V30 23 O 2.2586 -3.5162 -2.0102 0
M  V30 24 N 0.0017 -3.61 -2.1974 0
M  V30 25 H -3.5824 -0.8247 3.9352 0
M  V30 26 H -4.1927 -0.5244 2.3115 0
M  V30 27 H -3.702 0.8312 3.3515 0
M  V30 28 H -0.2816 -2.3399 4.2964 0
M  V30 29 H -1.9688 -1.9477 4.6006 0
M  V30 30 H -1.7767 0.8951 -1.7342 0
M  V30 31 H -1.3094 2.6173 -1.6677 0
M  V30 32 H 2.5377 0.2865 0.8555 0
M  V30 33 H 2.2977 1.3692 -2.6436 0
M  V30 34 H -0.0312 2.0535 -3.6019 0
M  V30 35 H 2.782 -1.1851 -1.2149 0
M  V30 36 H 2.4955 -2.0183 0.322 0
M  V30 37 H 2.2976 4.315 -0.3123 0
M  V30 38 H 0.6353 3.7753 -0.0645 0
M  V30 39 H 1.3939 3.6797 -1.6923 0
M  V30 40 H 1.0021 -0.0237 -3.9687 0
M  V30 41 H 0.0391 -4.4101 -2.8084 0
M  V30 42 H -0.8747 -3.1722 -1.962 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 8 10
M  V30 25 1 11 13
M  V30 26 1 16 17
M  V30 27 1 17 20
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 6 27
M  V30 31 1 9 28
M  V30 32 1 9 29
M  V30 33 1 12 30
M  V30 34 1 12 31
M  V30 35 1 13 32
M  V30 36 1 16 33
M  V30 37 1 17 34
M  V30 38 1 18 35
M  V30 39 1 18 36
M  V30 40 1 19 37
M  V30 41 1 19 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 24 41
M  V30 45 1 24 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 11 13 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5746

>  <SMILES>
[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O

>  <DRUGBANK_ID>
DB00305

$$$$
DB00717
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7732 4.4374 -3.5488 0
M  V30 2 C -1.1269 3.7601 -2.7536 0
M  V30 3 C -1.5448 3.7063 -1.3312 0
M  V30 4 C 0.0314 2.8921 -3.1848 0
M  V30 5 C -0.8293 3.0116 -0.4314 0
M  V30 6 C 1.0706 2.816 -2.0786 0
M  V30 7 C 0.4871 2.3212 -0.7451 0 CFG=2
M  V30 8 C -1.3342 2.7655 0.9649 0
M  V30 9 C 0.2469 0.7925 -0.6241 0 CFG=2
M  V30 10 C -1.52 1.2603 1.1778 0
M  V30 11 C -0.245 0.4665 0.828 0 CFG=1
M  V30 12 C 1.477 -0.0563 -1.0188 0
M  V30 13 C -0.4581 -1.0447 0.9492 0 CFG=1
M  V30 14 C 1.284 -1.5635 -0.7663 0
M  V30 15 C 0.8284 -1.8555 0.6755 0 CFG=2
M  V30 16 C -0.9617 -1.6085 2.2755 0
M  V30 17 C 0.3234 -3.2977 0.9869 0 CFG=2
M  V30 18 C 2.0034 -1.5039 1.6361 0
M  V30 19 C -0.5493 -3.0948 2.2526 0
M  V30 20 O 1.3932 -4.1842 1.2821 0
M  V30 21 C -0.4824 -3.903 -0.0956 0
M  V30 22 C -1.1344 -4.4091 -0.9687 0
M  V30 23 H -2.4876 4.1871 -1.0968 0
M  V30 24 H -0.3502 1.9001 -3.4473 0
M  V30 25 H 0.4847 3.3365 -4.0774 0
M  V30 26 H 1.923 2.2106 -2.3994 0
M  V30 27 H 1.4727 3.827 -1.9181 0
M  V30 28 H 1.2158 2.6086 0.0267 0
M  V30 29 H -2.2862 3.2779 1.1469 0
M  V30 30 H -0.6142 3.1646 1.6894 0
M  V30 31 H -0.5601 0.514 -1.3189 0
M  V30 32 H -1.7988 1.0838 2.2232 0
M  V30 33 H -2.3567 0.9053 0.5617 0
M  V30 34 H 0.5266 0.7849 1.54 0
M  V30 35 H 1.6855 0.0696 -2.0873 0
M  V30 36 H 2.3651 0.3046 -0.4881 0
M  V30 37 H -1.2138 -1.3114 0.1932 0
M  V30 38 H 0.5411 -1.9219 -1.4883 0
M  V30 39 H 2.2155 -2.0967 -0.9912 0
M  V30 40 H -2.0468 -1.5006 2.3755 0
M  V30 41 H -0.4999 -1.1005 3.1296 0
M  V30 42 H 1.7656 -1.7113 2.6841 0
M  V30 43 H 2.894 -2.0918 1.3852 0
M  V30 44 H 2.298 -0.4528 1.5845 0
M  V30 45 H -1.4385 -3.7368 2.2509 0
M  V30 46 H 0.006 -3.3377 3.1667 0
M  V30 47 H 1.8431 -4.3713 0.4409 0
M  V30 48 H -1.7154 -4.8627 -1.7386 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 3 21 22
M  V30 22 1 6 7
M  V30 23 1 10 11
M  V30 24 1 14 15
M  V30 25 1 17 19
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 19 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 22 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6230

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

>  <DRUGBANK_ID>
DB00717

$$$$
DB00330
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 1.2283 -3.0731 3.9965 0
M  V30 2 C 0.5503 -2.0391 3.2843 0
M  V30 3 C 1.5657 -1.0721 2.6304 0 CFG=1
M  V30 4 N 0.8937 -0.057 1.7927 0
M  V30 5 C 2.402 -0.3809 3.7359 0
M  V30 6 C 0.4106 -0.6114 0.5187 0
M  V30 7 C 3.5735 0.4396 3.2079 0
M  V30 8 C -0.2264 0.4942 -0.3506 0
M  V30 9 N -0.6572 -0.047 -1.644 0
M  V30 10 C -1.3006 0.9698 -2.5073 0 CFG=2
M  V30 11 C -2.7698 1.2333 -2.0932 0
M  V30 12 C -1.1798 0.4915 -3.9716 0
M  V30 13 O -3.6202 0.1378 -2.4202 0
M  V30 14 C -1.7394 1.484 -4.9823 0
M  V30 15 H 0.5398 -3.636 4.3905 0
M  V30 16 H -0.101 -1.5053 3.9854 0
M  V30 17 H -0.0762 -2.5282 2.5335 0
M  V30 18 H 2.2673 -1.6575 2.0211 0
M  V30 19 H 1.5505 0.692 1.5807 0
M  V30 20 H 1.7588 0.2635 4.3486 0
M  V30 21 H 2.8133 -1.1411 4.4111 0
M  V30 22 H 1.247 -1.0638 -0.0282 0
M  V30 23 H -0.3405 -1.3883 0.6948 0
M  V30 24 H 3.2388 1.3232 2.6574 0
M  V30 25 H 4.189 0.7899 4.043 0
M  V30 26 H 4.2086 -0.1613 2.5498 0
M  V30 27 H 0.5057 1.295 -0.5124 0
M  V30 28 H -1.0758 0.92 0.1944 0
M  V30 29 H 0.1485 -0.4447 -2.1247 0
M  V30 30 H -0.7423 1.911 -2.4189 0
M  V30 31 H -2.8522 1.4288 -1.0194 0
M  V30 32 H -3.1539 2.1193 -2.6095 0
M  V30 33 H -0.1207 0.3315 -4.2124 0
M  V30 34 H -1.6791 -0.4761 -4.1058 0
M  V30 35 H -4.4476 0.2632 -1.9272 0
M  V30 36 H -1.2846 2.4715 -4.8562 0
M  V30 37 H -1.5275 1.1413 -6.0002 0
M  V30 38 H -2.8244 1.5859 -4.8885 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 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 1 15
M  V30 15 1 2 16
M  V30 16 1 2 17
M  V30 17 1 3 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 7 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 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 14 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
14052

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

>  <DRUGBANK_ID>
DB00330

$$$$
DB00870
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.9753 3.4983 -3.5798 0
M  V30 2 C 0.7243 2.6656 -2.0993 0
M  V30 3 C -0.3233 4.5679 -3.2823 0
M  V30 4 C 1.6018 1.5519 -1.7592 0
M  V30 5 C -0.3229 3.2256 -1.3873 0
M  V30 6 C -0.9314 4.3176 -2.0738 0
M  V30 7 O 2.7339 1.3984 -2.217 0
M  V30 8 C 1.1323 0.5305 -0.7826 0
M  V30 9 C 2.0342 0.0488 0.1716 0
M  V30 10 C -0.1659 0.0114 -0.8332 0
M  V30 11 C 1.6285 -0.9174 1.0956 0
M  V30 12 C -0.5685 -0.9554 0.0924 0
M  V30 13 C 0.3194 -1.4234 1.0744 0
M  V30 14 C -0.0977 -2.4817 2.0825 0 CFG=2
M  V30 15 C -0.2645 -3.8425 1.4309 0
M  V30 16 C -1.3298 -2.0718 2.894 0
M  V30 17 O 0.6158 -4.6774 1.2881 0
M  V30 18 O -1.4986 -4.0799 0.9426 0
M  V30 19 H -0.5713 5.3341 -4.0042 0
M  V30 20 H -0.6405 2.8825 -0.4095 0
M  V30 21 H -1.7665 4.8953 -1.6958 0
M  V30 22 H 3.0568 0.4213 0.1953 0
M  V30 23 H -0.8678 0.3332 -1.599 0
M  V30 24 H 2.3502 -1.2784 1.8267 0
M  V30 25 H -1.5808 -1.3521 0.0289 0
M  V30 26 H 0.7101 -2.6092 2.8169 0
M  V30 27 H -2.2168 -1.9295 2.2673 0
M  V30 28 H -1.5759 -2.8415 3.6342 0
M  V30 29 H -1.1484 -1.1328 3.4289 0
M  V30 30 H -1.416 -4.9643 0.5266 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 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 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 1 5 6
M  V30 19 1 12 13
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 16 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 31 1 18 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5359

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

>  <DRUGBANK_ID>
DB00870

$$$$
DB00140
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 -4.7135 0.319 0.7977 0
M  V30 2 C -3.9233 -0.4046 0.2016 0
M  V30 3 N -2.5868 -0.3646 0.4821 0
M  V30 4 N -4.4002 -1.253 -0.7544 0
M  V30 5 C -1.7102 -1.0191 -0.2215 0
M  V30 6 C -3.6523 -2.0288 -1.5876 0
M  V30 7 N -0.3491 -0.976 0.0532 0
M  V30 8 C -2.1718 -1.8536 -1.3908 0
M  V30 9 O -4.1283 -2.7831 -2.4188 0
M  V30 10 C 0.5549 -1.4883 -0.8984 0
M  V30 11 C 0.1197 -0.3542 1.3053 0
M  V30 12 N -1.3363 -2.4029 -2.2184 0
M  V30 13 C 0.0422 -2.1981 -2.0102 0
M  V30 14 C 1.9463 -1.3131 -0.8257 0
M  V30 15 C 0.111 1.1855 1.191 0 CFG=2
M  V30 16 C 0.9097 -2.7312 -2.9704 0
M  V30 17 C 2.8215 -1.8438 -1.794 0
M  V30 18 O 1.445 1.6306 0.9043 0
M  V30 19 C -0.4341 1.859 2.4762 0 CFG=2
M  V30 20 C 2.2973 -2.5705 -2.8748 0
M  V30 21 C 4.3023 -1.6127 -1.6511 0
M  V30 22 O -1.6837 1.3026 2.8939 0
M  V30 23 C -0.6052 3.3806 2.2961 0 CFG=2
M  V30 24 C 3.1835 -3.1583 -3.9374 0
M  V30 25 O 0.6012 3.9767 1.792 0
M  V30 26 C -0.9812 4.0734 3.6111 0
M  V30 27 O -1.0761 5.4813 3.3652 0
M  V30 28 H -5.4015 -1.2779 -0.8725 0
M  V30 29 H -0.5521 -0.6932 2.103 0
M  V30 30 H 1.1025 -0.7267 1.6136 0
M  V30 31 H 2.3869 -0.7296 -0.0213 0
M  V30 32 H -0.5143 1.4964 0.3454 0
M  V30 33 H 0.4788 -3.2776 -3.8074 0
M  V30 34 H 1.44 2.6089 1.0127 0
M  V30 35 H 0.2921 1.6866 3.2805 0
M  V30 36 H 4.6884 -1.073 -2.5216 0
M  V30 37 H 4.5342 -1.0138 -0.7639 0
M  V30 38 H 4.8273 -2.5677 -1.5498 0
M  V30 39 H -2.2263 1.0916 2.1054 0
M  V30 40 H -1.3896 3.5855 1.5573 0
M  V30 41 H 2.606 -3.7294 -4.6721 0
M  V30 42 H 3.71 -2.3632 -4.4746 0
M  V30 43 H 3.9118 -3.8429 -3.4914 0
M  V30 44 H 0.5328 4.9263 2.034 0
M  V30 45 H -1.9302 3.7154 4.0215 0
M  V30 46 H -0.1941 3.9355 4.3591 0
M  V30 47 H -1.981 5.6542 3.0473 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 1 12 13
M  V30 29 1 17 20
M  V30 30 1 4 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 22 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 26 45
M  V30 48 1 26 46
M  V30 49 1 27 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
493570

>  <SMILES>
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1

>  <DRUGBANK_ID>
DB00140

$$$$
DB00238
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 -1.1248 1.4464 2.9749 0
M  V30 2 C -0.89 0.8538 1.9194 0
M  V30 3 N -0.1915 -0.3145 1.9857 0
M  V30 4 C -1.4323 1.3911 0.6642 0
M  V30 5 C 0.1822 -1.2171 0.9796 0
M  V30 6 C -0.8087 1.2777 -0.5734 0
M  V30 7 C -2.5984 2.1737 0.774 0
M  V30 8 C 0.5176 -0.8258 -0.3275 0
M  V30 9 C 0.3477 -2.5706 1.3556 0
M  V30 10 N -1.3214 1.9392 -1.6579 0
M  V30 11 N 0.3636 0.5103 -0.7836 0
M  V30 12 C -3.1218 2.8169 -0.3374 0
M  V30 13 N 1.032 -1.73 -1.2107 0
M  V30 14 C 0.858 -3.4757 0.4237 0
M  V30 15 C 0.0148 -3.0722 2.7356 0
M  V30 16 C -2.4458 2.674 -1.5265 0
M  V30 17 C 1.1911 0.8957 -1.9578 0
M  V30 18 C 1.1856 -3.0113 -0.8304 0
M  V30 19 C 1.8952 2.2297 -2.021 0
M  V30 20 C 2.696 0.9738 -1.8681 0
M  V30 21 H 0.0385 -0.5562 2.9416 0
M  V30 22 H -3.0888 2.2936 1.7387 0
M  V30 23 H -4.0173 3.4237 -0.2695 0
M  V30 24 H 1.0081 -4.5223 0.6679 0
M  V30 25 H -0.9843 -2.7401 3.0362 0
M  V30 26 H 0.0123 -4.167 2.7743 0
M  V30 27 H 0.7543 -2.7113 3.4574 0
M  V30 28 H -2.791 3.1592 -2.4349 0
M  V30 29 H 0.7741 0.5164 -2.8886 0
M  V30 30 H 1.5929 -3.674 -1.5884 0
M  V30 31 H 1.9094 2.7374 -2.9777 0
M  V30 32 H 1.8149 2.8907 -1.1667 0
M  V30 33 H 3.1603 0.7781 -0.9093 0
M  V30 34 H 3.262 0.6159 -2.7192 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 13 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 8 11
M  V30 21 1 12 16
M  V30 22 1 14 18
M  V30 23 1 19 20
M  V30 24 1 3 21
M  V30 25 1 7 22
M  V30 26 1 12 23
M  V30 27 1 14 24
M  V30 28 1 15 25
M  V30 29 1 15 26
M  V30 30 1 15 27
M  V30 31 1 16 28
M  V30 32 1 17 29
M  V30 33 1 18 30
M  V30 34 1 19 31
M  V30 35 1 19 32
M  V30 36 1 20 33
M  V30 37 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4463

>  <SMILES>
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

>  <DRUGBANK_ID>
DB00238

$$$$
DB00239
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.9175 -1.001 4.2594 0
M  V30 2 C -2.3009 -0.8598 3.2371 0
M  V30 3 C -2.1951 -0.5659 1.8732 0
M  V30 4 C -3.56 -1.0744 3.8031 0
M  V30 5 C -0.8912 -0.3242 1.2163 0
M  V30 6 C -3.3413 -0.5097 1.0698 0
M  V30 7 C -4.7003 -1.0025 3.0025 0
M  V30 8 N -0.4843 -1.2012 0.3456 0
M  V30 9 C -0.1654 0.9613 1.5761 0
M  V30 10 C -4.597 -0.7238 1.6397 0
M  V30 11 Cl -6.2494 -1.2667 3.7021 0
M  V30 12 O 0.7475 -0.8253 -0.2042 0
M  V30 13 N -0.4548 2.0132 0.6173 0
M  V30 14 C 1.1372 -1.7883 -1.1826 0
M  V30 15 C -1.5492 2.8309 0.6393 0
M  V30 16 C 0.3249 2.3952 -0.4378 0
M  V30 17 C 2.3655 -1.2667 -1.8836 0
M  V30 18 N -1.5291 3.6856 -0.358 0
M  V30 19 C -0.364 3.4256 -1.0331 0
M  V30 20 C 3.6492 -1.3583 -1.3209 0
M  V30 21 C 2.2202 -0.6197 -3.124 0
M  V30 22 Cl 3.918 -2.1012 0.2158 0
M  V30 23 C 4.761 -0.8388 -1.9901 0
M  V30 24 C 3.3304 -0.0997 -3.7922 0
M  V30 25 C 4.5954 -0.2142 -3.2228 0
M  V30 26 Cl 5.9628 0.4278 -4.046 0
M  V30 27 H -3.6539 -1.3054 4.8616 0
M  V30 28 H -3.2596 -0.2994 0.0044 0
M  V30 29 H 0.9173 0.8065 1.6123 0
M  V30 30 H -0.4774 1.3365 2.556 0
M  V30 31 H -5.4879 -0.6762 1.017 0
M  V30 32 H 0.3214 -1.9323 -1.9023 0
M  V30 33 H 1.3279 -2.7569 -0.7072 0
M  V30 34 H -2.3247 2.7653 1.3915 0
M  V30 35 H 1.2646 1.9164 -0.6766 0
M  V30 36 H -0.0822 3.9953 -1.9091 0
M  V30 37 H 1.2346 -0.511 -3.5748 0
M  V30 38 H 5.7511 -0.9171 -1.5489 0
M  V30 39 H 3.2 0.3957 -4.7512 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 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 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 7 10
M  V30 27 1 18 19
M  V30 28 1 24 25
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 9 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 40 1 23 38
M  V30 41 1 24 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5353853

>  <SMILES>
ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

>  <DRUGBANK_ID>
DB00239

$$$$
DB00482
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.1061 -1.2305 -2.8729 0
M  V30 2 O 5.079 -0.2735 -3.3447 0
M  V30 3 O 4.4785 -2.5297 -2.3644 0
M  V30 4 N 3.08 -1.5215 -4.1702 0
M  V30 5 C 3.0193 -0.4416 -1.721 0
M  V30 6 C 2.8961 0.9513 -1.7311 0
M  V30 7 C 2.3342 -1.2148 -0.7778 0
M  V30 8 C 2.0564 1.575 -0.8067 0
M  V30 9 C 1.4949 -0.5919 0.1483 0
M  V30 10 C 1.3438 0.8012 0.1207 0
M  V30 11 N 0.501 1.4527 1.0577 0
M  V30 12 N 0.9493 2.5824 1.6633 0
M  V30 13 C -0.7537 1.0689 1.5223 0
M  V30 14 C 0.0296 2.8755 2.5981 0
M  V30 15 C -1.6063 0.0084 0.9711 0
M  V30 16 C -1.0425 1.9544 2.5467 0
M  V30 17 C 0.1601 4.0512 3.5286 0
M  V30 18 C -1.7863 -0.1389 -0.4105 0
M  V30 19 C -2.3873 -0.7781 1.8285 0
M  V30 20 F 1.2672 3.9743 4.3131 0
M  V30 21 F 0.2203 5.2362 2.8654 0
M  V30 22 F -0.9031 4.1413 4.3765 0
M  V30 23 C -2.6656 -1.0993 -0.9212 0
M  V30 24 C -3.2668 -1.7393 1.3203 0
M  V30 25 C -3.4171 -1.9032 -0.0594 0
M  V30 26 C -4.3355 -2.9553 -0.6062 0
M  V30 27 H 3.0017 -2.5267 -4.3268 0
M  V30 28 H 3.4046 -1.0028 -4.9869 0
M  V30 29 H 3.4514 1.5545 -2.4461 0
M  V30 30 H 2.4534 -2.2959 -0.7533 0
M  V30 31 H 1.9661 2.6601 -0.8117 0
M  V30 32 H 0.9826 -1.2029 0.8882 0
M  V30 33 H -1.9412 1.9709 3.1502 0
M  V30 34 H -1.2527 0.4955 -1.1145 0
M  V30 35 H -2.3037 -0.6689 2.9076 0
M  V30 36 H -2.7679 -1.2043 -1.9991 0
M  V30 37 H -3.8386 -2.3543 2.012 0
M  V30 38 H -4.7451 -2.6513 -1.5752 0
M  V30 39 H -3.7926 -3.8971 -0.7312 0
M  V30 40 H -5.1834 -3.1219 0.0663 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 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 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 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 23 25
M  V30 25 1 25 26
M  V30 26 1 9 10
M  V30 27 1 14 16
M  V30 28 1 24 25
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 16 33
M  V30 36 1 18 34
M  V30 37 1 19 35
M  V30 38 1 23 36
M  V30 39 1 24 37
M  V30 40 1 26 38
M  V30 41 1 26 39
M  V30 42 1 26 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2662

>  <SMILES>
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F

>  <DRUGBANK_ID>
DB00482

$$$$
DB00671
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8239 -1.1536 1.4834 0
M  V30 2 C -1.9837 0.1123 0.9123 0 CFG=1
M  V30 3 C -1.2413 -0.9015 3.2404 0
M  V30 4 N -1.5699 1.3655 1.4933 0
M  V30 5 C -1.7414 0.772 -0.4797 0 CFG=1
M  V30 6 C -1.259 0.5554 3.6977 0
M  V30 7 C -1.3671 1.5854 2.8194 0
M  V30 8 C -1.4717 2.0729 0.3504 0
M  V30 9 N -0.6007 0.2818 -1.2882 0
M  V30 10 C -1.1291 0.7691 5.1458 0
M  V30 11 C -1.2683 3.01 3.244 0
M  V30 12 O -1.2037 3.228 0.1187 0
M  V30 13 C -0.7192 -0.8067 -2.1242 0
M  V30 14 C -1.1967 -0.1636 6.1061 0
M  V30 15 O -0.3624 3.5303 3.8688 0
M  V30 16 O -2.3662 3.6963 2.8722 0
M  V30 17 O -1.7474 -1.4509 -2.2798 0
M  V30 18 C 0.5723 -1.2181 -2.8297 0
M  V30 19 N 1.2071 -0.4185 -3.6438 0
M  V30 20 C 1.1636 -2.5305 -2.5611 0
M  V30 21 O 0.5259 0.7956 -3.8348 0
M  V30 22 N 2.3831 -2.9098 -3.1288 0
M  V30 23 C 0.6124 -3.4971 -1.7371 0
M  V30 24 C 1.4787 1.8387 -4.0372 0
M  V30 25 C 2.7203 -4.1143 -2.7471 0
M  V30 26 S 1.62 -4.8812 -1.6802 0
M  V30 27 C 1.9582 2.352 -2.6953 0
M  V30 28 N 3.8408 -4.7201 -3.1487 0
M  V30 29 O 1.6375 1.9303 -1.5914 0
M  V30 30 O 2.8122 3.3907 -2.808 0
M  V30 31 H -3.0386 -0.1201 1.1018 0
M  V30 32 H -2.2151 -1.3632 3.4391 0
M  V30 33 H -0.4795 -1.4648 3.7894 0
M  V30 34 H -2.65 0.8594 -1.0884 0
M  V30 35 H 0.2984 0.7731 -1.2636 0
M  V30 36 H -0.9729 1.7908 5.4923 0
M  V30 37 H -1.3648 -1.2175 5.917 0
M  V30 38 H -1.0865 0.1255 7.1486 0
M  V30 39 H -2.1594 4.622 3.1153 0
M  V30 40 H -0.3127 -3.4694 -1.1783 0
M  V30 41 H 0.97 2.6528 -4.5611 0
M  V30 42 H 2.3259 1.4862 -4.6346 0
M  V30 43 H 4.0897 -5.6525 -2.8511 0
M  V30 44 H 4.465 -4.2397 -3.7836 0
M  V30 45 H 3.0249 3.6329 -1.8814 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 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 1 27 30
M  V30 30 1 5 8
M  V30 31 2 6 7
M  V30 32 1 25 26
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 5 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 14 37
M  V30 40 1 14 38
M  V30 41 1 16 39
M  V30 42 1 23 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 28 43
M  V30 46 1 28 44
M  V30 47 1 30 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5362065

>  <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O

>  <DRUGBANK_ID>
DB00671

$$$$
DB00402
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.2176 0.4057 -6.6699 0
M  V30 2 C 0.9704 -0.4097 -5.1823 0
M  V30 3 C 1.6599 -0.0428 -4.0415 0
M  V30 4 C 0.0679 -1.457 -5.0861 0
M  V30 5 N 1.5048 -0.6491 -2.8375 0
M  V30 6 C -0.1085 -2.0971 -3.8558 0
M  V30 7 C 0.6258 -1.6752 -2.7494 0
M  V30 8 N 0.4834 -2.2764 -1.4904 0
M  V30 9 C -0.0784 -3.5139 -1.2056 0
M  V30 10 C 1.0325 -1.6327 -0.3034 0 CFG=1
M  V30 11 O -0.6037 -4.3144 -1.9586 0
M  V30 12 C 0.0947 -3.7315 0.2374 0
M  V30 13 O 0.2864 -0.4481 -0.0413 0
M  V30 14 C 0.7487 -2.6455 0.7799 0
M  V30 15 N -0.3084 -4.812 0.9344 0
M  V30 16 C 1.0036 0.541 0.5456 0
M  V30 17 N 1.047 -2.5596 2.0968 0
M  V30 18 C -0.0072 -4.7334 2.2543 0
M  V30 19 O 2.1885 0.4446 0.84 0
M  V30 20 N 0.2468 1.6701 0.7749 0
M  V30 21 C 0.6513 -3.6391 2.8205 0
M  V30 22 C 0.8634 2.8641 1.3454 0
M  V30 23 C -1.1515 1.8261 0.3734 0
M  V30 24 C -0.0149 3.4847 2.4477 0
M  V30 25 C -1.9925 2.4695 1.4931 0
M  V30 26 N -1.3985 3.7307 1.9853 0
M  V30 27 C -2.208 4.2957 3.0635 0
M  V30 28 H 2.379 0.7715 -4.0539 0
M  V30 29 H -0.5019 -1.7836 -5.9514 0
M  V30 30 H -0.8268 -2.9078 -3.7924 0
M  V30 31 H 2.113 -1.4933 -0.4345 0
M  V30 32 H -0.31 -5.5814 2.8599 0
M  V30 33 H 0.8783 -3.6065 3.8813 0
M  V30 34 H 0.9994 3.5791 0.5248 0
M  V30 35 H 1.8551 2.6371 1.75 0
M  V30 36 H -1.5964 0.8673 0.0919 0
M  V30 37 H -1.1587 2.4651 -0.5179 0
M  V30 38 H 0.4428 4.4301 2.7626 0
M  V30 39 H -0.021 2.8142 3.3177 0
M  V30 40 H -2.998 2.6632 1.1009 0
M  V30 41 H -2.0924 1.7518 2.3186 0
M  V30 42 H -3.2224 4.51 2.7094 0
M  V30 43 H -1.7851 5.2481 3.402 0
M  V30 44 H -2.2789 3.6239 3.9266 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 2 12 14
M  V30 29 1 18 21
M  V30 30 1 25 26
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 10 31
M  V30 35 1 18 32
M  V30 36 1 21 33
M  V30 37 1 22 34
M  V30 38 1 22 35
M  V30 39 1 23 36
M  V30 40 1 23 37
M  V30 41 1 24 38
M  V30 42 1 24 39
M  V30 43 1 25 40
M  V30 44 1 25 41
M  V30 45 1 27 42
M  V30 46 1 27 43
M  V30 47 1 27 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
969472

>  <SMILES>
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00402

$$$$
DB00409
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 Br -4.9439 1.6724 -1.274 0
M  V30 2 C -3.8271 0.1393 -1.2307 0
M  V30 3 C -2.4358 0.2349 -1.3184 0
M  V30 4 C -4.4344 -1.1094 -1.0883 0
M  V30 5 O -1.8353 1.4668 -1.388 0
M  V30 6 C -1.6574 -0.9311 -1.2206 0
M  V30 7 C -3.6568 -2.2697 -1.0127 0
M  V30 8 C -1.5954 1.8462 -2.7466 0
M  V30 9 C -2.2618 -2.1939 -1.0755 0
M  V30 10 C -0.1843 -0.8174 -1.2815 0
M  V30 11 O -1.4276 -3.2769 -0.9923 0
M  V30 12 O 0.3682 -0.4548 -2.3132 0
M  V30 13 N 0.4689 -1.1057 -0.1063 0
M  V30 14 C -2.0152 -4.5711 -1.0296 0
M  V30 15 C 1.9009 -0.9441 0.0312 0
M  V30 16 C 2.3275 0.5173 0.2953 0 CFG=1
M  V30 17 N 1.8637 1.0049 1.6234 0
M  V30 18 C 3.8602 0.6238 0.3372 0
M  V30 19 C 2.9618 1.8007 2.1841 0
M  V30 20 C 0.6154 1.7741 1.5237 0
M  V30 21 C 4.1874 1.0196 1.7635 0
M  V30 22 C 0.0548 2.1489 2.8914 0
M  V30 23 H -5.5174 -1.1914 -1.0237 0
M  V30 24 H -4.1745 -3.2165 -0.8929 0
M  V30 25 H -1.628 1.0085 -3.4532 0
M  V30 26 H -0.6051 2.3081 -2.7992 0
M  V30 27 H -2.337 2.5939 -3.0435 0
M  V30 28 H -0.0617 -1.3628 0.715 0
M  V30 29 H -2.6142 -4.7547 -0.1319 0
M  V30 30 H -1.2044 -5.3057 -1.0442 0
M  V30 31 H -2.6093 -4.7121 -1.9386 0
M  V30 32 H 2.2216 -1.5967 0.8514 0
M  V30 33 H 2.3752 -1.3079 -0.8879 0
M  V30 34 H 1.9604 1.162 -0.5146 0
M  V30 35 H 4.3797 -0.2959 0.0505 0
M  V30 36 H 4.1883 1.4195 -0.3432 0
M  V30 37 H 2.9003 1.879 3.2737 0
M  V30 38 H 2.9961 2.8104 1.7553 0
M  V30 39 H 0.755 2.6822 0.9238 0
M  V30 40 H -0.1501 1.1766 1.0203 0
M  V30 41 H 4.3076 0.1246 2.3862 0
M  V30 42 H 5.1058 1.61 1.8301 0
M  V30 43 H -0.9219 2.63 2.7748 0
M  V30 44 H 0.7069 2.8509 3.4202 0
M  V30 45 H -0.0814 1.2615 3.5185 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 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 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 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 7 9
M  V30 23 1 19 21
M  V30 24 1 4 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 8 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 22 43
M  V30 45 1 22 44
M  V30 46 1 22 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54477

>  <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC

>  <DRUGBANK_ID>
DB00409

$$$$
DB00592
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 -0.8503 1.005 -0.6183 0
M  V30 2 C -1.3288 0.0953 0.4353 0
M  V30 3 C 0.6003 1.2048 -0.4693 0
M  V30 4 C -0.5445 -1.2331 0.4787 0
M  V30 5 C 1.3846 -0.1235 -0.4258 0
M  V30 6 N 0.9061 -1.0332 0.6278 0
M  V30 7 H -1.3215 1.9031 -0.5216 0
M  V30 8 H -1.2608 0.5956 1.4097 0
M  V30 9 H -2.3882 -0.1199 0.2579 0
M  V30 10 H 0.9596 1.8055 -1.3119 0
M  V30 11 H 0.7988 1.7802 0.4439 0
M  V30 12 H -0.7431 -1.8083 -0.4344 0
M  V30 13 H -0.9039 -1.8337 1.3214 0
M  V30 14 H 2.4439 0.0918 -0.2484 0
M  V30 15 H 1.3165 -0.6237 -1.4002 0
M  V30 16 H 1.3772 -1.9312 0.5311 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 1 7
M  V30 8 1 2 8
M  V30 9 1 2 9
M  V30 10 1 3 10
M  V30 11 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4837

>  <SMILES>
C1CNCCN1

>  <DRUGBANK_ID>
DB00592

$$$$
DB00344
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 N 3.2555 -2.3813 -2.1429 0
M  V30 2 C 2.535 -1.1091 -2.1084 0
M  V30 3 C 4.3751 -2.3256 -3.0724 0
M  V30 4 C 1.3866 -1.1933 -1.0994 0
M  V30 5 C 0.5912 0.121 -1.0595 0
M  V30 6 C -0.5927 0.0825 -0.0557 0
M  V30 7 C -0.227 -0.0058 1.4281 0
M  V30 8 C -1.6281 1.1942 -0.2585 0
M  V30 9 C -1.2029 -0.4536 2.3499 0
M  V30 10 C 1.0329 0.3771 1.9213 0
M  V30 11 C -2.9272 1.0305 0.2776 0
M  V30 12 C -1.3271 2.3871 -0.9401 0
M  V30 13 C -2.5744 -0.814 1.947 0
M  V30 14 C -0.8738 -0.5777 3.7087 0
M  V30 15 C 1.3405 0.2638 3.2787 0
M  V30 16 C -3.3283 -0.1636 1.0437 0
M  V30 17 C -3.897 2.0227 0.0661 0
M  V30 18 C -2.2986 3.3722 -1.128 0
M  V30 19 C 0.3919 -0.2223 4.1706 0
M  V30 20 C -3.5844 3.1874 -0.6329 0
M  V30 21 H 3.6008 -2.6055 -1.2099 0
M  V30 22 H 3.2127 -0.2958 -1.8221 0
M  V30 23 H 2.1311 -0.8821 -3.1021 0
M  V30 24 H 5.1038 -1.5633 -2.778 0
M  V30 25 H 4.0335 -2.1202 -4.092 0
M  V30 26 H 4.8864 -3.2929 -3.0853 0
M  V30 27 H 1.7893 -1.4282 -0.1081 0
M  V30 28 H 0.7137 -2.0153 -1.3749 0
M  V30 29 H 1.2653 0.9599 -0.8506 0
M  V30 30 H 0.1942 0.2917 -2.0698 0
M  V30 31 H -1.1014 -0.8587 -0.3159 0
M  V30 32 H 1.8 0.7697 1.2609 0
M  V30 33 H -0.3326 2.5724 -1.3356 0
M  V30 34 H -3.0056 -1.6666 2.4669 0
M  V30 35 H -1.613 -0.9321 4.4236 0
M  V30 36 H 2.3229 0.5585 3.6384 0
M  V30 37 H -4.3424 -0.514 0.8647 0
M  V30 38 H -4.9022 1.9032 0.4641 0
M  V30 39 H -2.0484 4.2856 -1.6616 0
M  V30 40 H 0.6303 -0.3112 5.2269 0
M  V30 41 H -4.3411 3.9533 -0.7796 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 2 17 20
M  V30 20 2 13 16
M  V30 21 1 15 19
M  V30 22 1 18 20
M  V30 23 1 1 21
M  V30 24 1 2 22
M  V30 25 1 2 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 6 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 15 36
M  V30 39 1 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4976

>  <SMILES>
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00344

$$$$
DB00559
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.8162 -0.1607 -1.6085 0
M  V30 2 O -3.8052 0.5822 -2.3623 0
M  V30 3 O -2.9726 -1.5819 -1.3827 0
M  V30 4 N -1.3269 0.1326 -2.3469 0
M  V30 5 C -2.6689 0.6239 -0.0184 0
M  V30 6 C -0.1818 -0.2032 -1.5825 0
M  V30 7 C -2.7622 2.0106 0.0746 0
M  V30 8 C -2.4552 -0.1488 1.1225 0
M  V30 9 N 0.3093 0.8863 -0.9756 0
M  V30 10 C 0.2788 -1.4864 -1.3895 0
M  V30 11 C -2.5984 2.6261 1.3183 0
M  V30 12 C -2.2956 0.477 2.3628 0
M  V30 13 C 1.2965 0.6834 -0.0769 0
M  V30 14 O -0.1972 -2.6051 -2.0116 0
M  V30 15 C 1.283 -1.5863 -0.4514 0
M  V30 16 C -2.3561 1.8764 2.489 0
M  V30 17 N 1.7951 -0.5359 0.2202 0
M  V30 18 C 1.8391 1.8705 0.6488 0
M  V30 19 C -0.1921 -2.5985 -3.3897 0
M  V30 20 O 1.7664 -2.8513 -0.1715 0
M  V30 21 C -2.158 2.5958 3.8357 0
M  V30 22 N 1.3683 3.0971 0.3125 0
M  V30 23 N 2.7744 1.6662 1.6086 0
M  V30 24 C 0.9279 -2.2862 -4.1703 0
M  V30 25 C -1.3763 -2.9964 -4.0149 0
M  V30 26 C 2.9708 -2.8437 0.6042 0
M  V30 27 C -0.909 3.4993 3.7538 0
M  V30 28 C -3.3947 3.4633 4.1557 0
M  V30 29 C -1.9528 1.6387 5.0318 0
M  V30 30 C 1.8751 4.1483 0.9815 0
M  V30 31 C 3.2432 2.7562 2.2428 0
M  V30 32 O 2.1239 -1.9264 -3.6064 0
M  V30 33 C 0.8371 -2.2896 -5.5635 0
M  V30 34 C -1.4612 -3.0199 -5.4081 0
M  V30 35 C 3.472 -4.2807 0.7262 0
M  V30 36 C 2.8247 4.0349 1.9671 0
M  V30 37 C 2.9191 -3.0921 -3.3723 0
M  V30 38 C -0.3579 -2.6585 -6.1817 0
M  V30 39 O 4.0164 -4.7255 -0.5167 0
M  V30 40 H -1.2801 1.094 -2.6773 0
M  V30 41 H -2.941 2.6191 -0.8082 0
M  V30 42 H -2.396 -1.2334 1.0595 0
M  V30 43 H -2.6522 3.7122 1.3593 0
M  V30 44 H -2.1166 -0.1627 3.223 0
M  V30 45 H -2.2413 -3.2681 -3.414 0
M  V30 46 H 2.7566 -2.4572 1.6076 0
M  V30 47 H 3.7346 -2.2319 0.1084 0
M  V30 48 H -1.0089 4.276 2.9876 0
M  V30 49 H -0.7264 4.0093 4.707 0
M  V30 50 H -0.0149 2.9124 3.5135 0
M  V30 51 H -4.3068 2.8552 4.1817 0
M  V30 52 H -3.2924 3.9528 5.1315 0
M  V30 53 H -3.5489 4.2568 3.4164 0
M  V30 54 H -1.0578 1.0187 4.9046 0
M  V30 55 H -2.8134 0.9734 5.1677 0
M  V30 56 H -1.8253 2.197 5.9671 0
M  V30 57 H 1.4797 5.1171 0.69 0
M  V30 58 H 3.992 2.5618 3.0054 0
M  V30 59 H 1.6979 -2.0113 -6.1647 0
M  V30 60 H -2.3921 -3.3123 -5.8876 0
M  V30 61 H 4.2642 -4.3427 1.4781 0
M  V30 62 H 2.6539 -4.9552 0.9988 0
M  V30 63 H 3.2173 4.8952 2.4906 0
M  V30 64 H 2.3799 -3.844 -2.7859 0
M  V30 65 H 3.8028 -2.7849 -2.8054 0
M  V30 66 H 3.2562 -3.5241 -4.3207 0
M  V30 67 H -0.4288 -2.6669 -7.2663 0
M  V30 68 H 4.2109 -5.6728 -0.4143 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 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 1 20 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 1 21 29
M  V30 29 1 22 30
M  V30 30 2 23 31
M  V30 31 1 24 32
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 1 26 35
M  V30 35 2 30 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 35 39
M  V30 39 1 12 16
M  V30 40 1 15 17
M  V30 41 1 31 36
M  V30 42 1 34 38
M  V30 43 1 4 40
M  V30 44 1 7 41
M  V30 45 1 8 42
M  V30 46 1 11 43
M  V30 47 1 12 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 28 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 29 56
M  V30 60 1 30 57
M  V30 61 1 31 58
M  V30 62 1 33 59
M  V30 63 1 34 60
M  V30 64 1 35 61
M  V30 65 1 35 62
M  V30 66 1 36 63
M  V30 67 1 37 64
M  V30 68 1 37 65
M  V30 69 1 37 66
M  V30 70 1 38 67
M  V30 71 1 39 68
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
104865

>  <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1

>  <DRUGBANK_ID>
DB00559

$$$$
DB00202
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2325 -2.0169 1.4735 0
M  V30 2 C 0.4849 -1.8185 0.5053 0
M  V30 3 O 1.2859 -2.7646 -0.0696 0
M  V30 4 C 0.6003 -0.5117 -0.2337 0
M  V30 5 C 1.2646 -4.0298 0.6149 0
M  V30 6 C -0.1022 0.613 0.5242 0
M  V30 7 C 2.2978 -4.9901 0.0048 0
M  V30 8 C 0.0372 1.9253 -0.2007 0
M  V30 9 N 1.9011 -5.613 -1.3586 0 CHG=1
M  V30 10 O 0.4739 2.0591 -1.3334 0
M  V30 11 O -0.4109 2.9527 0.5811 0
M  V30 12 C 0.6815 -6.5192 -1.2259 0
M  V30 13 C 3.0804 -6.4724 -1.8351 0
M  V30 14 C 1.6351 -4.5481 -2.414 0
M  V30 15 C -0.2628 4.2473 -0.029 0
M  V30 16 C -0.6446 5.3576 0.9628 0
M  V30 17 N -2.1658 5.5391 1.2029 0 CHG=1
M  V30 18 C -2.8809 6.0 -0.0629 0
M  V30 19 C -2.3391 6.6302 2.2688 0
M  V30 20 C -2.8154 4.2635 1.7221 0
M  V30 21 H 0.1573 -0.6389 -1.2276 0
M  V30 22 H 1.6629 -0.2698 -0.3512 0
M  V30 23 H 0.2547 -4.4496 0.5897 0
M  V30 24 H 1.5466 -3.8594 1.6614 0
M  V30 25 H -1.17 0.3928 0.6335 0
M  V30 26 H 0.3386 0.7171 1.5224 0
M  V30 27 H 2.468 -5.8324 0.6849 0
M  V30 28 H 3.2455 -4.4648 -0.1619 0
M  V30 29 H 0.5195 -7.0225 -2.1838 0
M  V30 30 H 0.8781 -7.251 -0.4373 0
M  V30 31 H -0.1897 -5.9082 -0.979 0
M  V30 32 H 3.2722 -7.2417 -1.0813 0
M  V30 33 H 2.8123 -6.9323 -2.7909 0
M  V30 34 H 3.9529 -5.8235 -1.9552 0
M  V30 35 H 1.5184 -5.0436 -3.3828 0
M  V30 36 H 0.7105 -4.0229 -2.1623 0
M  V30 37 H 2.4862 -3.8618 -2.4374 0
M  V30 38 H -0.8592 4.2975 -0.9447 0
M  V30 39 H 0.7934 4.385 -0.2913 0
M  V30 40 H -0.2016 5.1525 1.9443 0
M  V30 41 H -0.2781 6.3236 0.5972 0
M  V30 42 H -3.9209 6.2268 0.191 0
M  V30 43 H -2.3755 6.8935 -0.4402 0
M  V30 44 H -2.8491 5.1958 -0.8014 0
M  V30 45 H -1.8774 7.5501 1.8979 0
M  V30 46 H -3.4089 6.7823 2.441 0
M  V30 47 H -1.8486 6.2953 3.1875 0
M  V30 48 H -3.8423 4.496 2.0212 0
M  V30 49 H -2.831 3.522 0.9199 0
M  V30 50 H -2.2407 3.9056 2.581 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 4 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 5 24
M  V30 24 1 6 25
M  V30 25 1 6 26
M  V30 26 1 7 27
M  V30 27 1 7 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 30 1 12 31
M  V30 31 1 13 32
M  V30 32 1 13 33
M  V30 33 1 13 34
M  V30 34 1 14 35
M  V30 35 1 14 36
M  V30 36 1 14 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 18 42
M  V30 42 1 18 43
M  V30 43 1 18 44
M  V30 44 1 19 45
M  V30 45 1 19 46
M  V30 46 1 19 47
M  V30 47 1 20 48
M  V30 48 1 20 49
M  V30 49 1 20 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5314

>  <SMILES>
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

>  <DRUGBANK_ID>
DB00202

$$$$
DB00319
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 S -2.1866 2.8352 -0.4856 0
M  V30 2 C -2.0611 4.6615 -0.8303 0
M  V30 3 C -1.6338 2.321 -2.1607 0 CFG=1
M  V30 4 C -1.9095 4.8132 -2.3658 0 CFG=1
M  V30 5 C -3.2883 5.3421 -0.2147 0
M  V30 6 C -0.8044 5.1738 -0.1034 0
M  V30 7 N -1.2895 3.5796 -2.8141 0
M  V30 8 C -0.1523 1.8895 -2.3566 0 CFG=1
M  V30 9 C -3.2236 5.0743 -3.1069 0
M  V30 10 C 0.0417 3.3383 -2.8778 0
M  V30 11 N 0.6463 1.5365 -1.1542 0
M  V30 12 O -3.8961 6.0918 -3.0211 0
M  V30 13 O -3.6498 4.0659 -3.8953 0
M  V30 14 O 0.9721 4.0743 -3.1066 0
M  V30 15 C 0.4203 0.3664 -0.4576 0
M  V30 16 O -0.4702 -0.4216 -0.7831 0
M  V30 17 C 1.3344 0.1631 0.7798 0 CFG=2
M  V30 18 N 1.4014 -1.2531 1.0915 0
M  V30 19 C 0.8549 0.942 1.9908 0
M  V30 20 C 2.2399 -2.0862 0.3966 0
M  V30 21 C -0.4986 0.9719 2.3629 0
M  V30 22 C 1.7876 1.6175 2.7944 0
M  V30 23 O 3.0342 -1.6425 -0.4273 0
M  V30 24 N 2.0207 -3.4284 0.6089 0
M  V30 25 C -0.9111 1.687 3.4885 0
M  V30 26 C 1.3728 2.3284 3.9219 0
M  V30 27 C 3.1091 -4.2983 0.6348 0
M  V30 28 C 0.6746 -3.9535 0.7757 0
M  V30 29 C 0.0236 2.3663 4.2659 0
M  V30 30 O 4.2846 -3.9559 0.6948 0
M  V30 31 C 2.7823 -5.8191 0.6521 0
M  V30 32 C 0.4982 -5.2042 -0.0694 0
M  V30 33 O 3.6558 -6.6228 0.9564 0
M  V30 34 N 1.4802 -6.2018 0.3147 0
M  V30 35 C 1.1587 -7.6147 0.1508 0
M  V30 36 C 1.284 -8.0596 -1.297 0
M  V30 37 H -2.3647 1.7309 -2.721 0
M  V30 38 H -1.2397 5.6438 -2.6202 0
M  V30 39 H -3.2725 6.4203 -0.4103 0
M  V30 40 H -3.3142 5.2166 0.8746 0
M  V30 41 H -4.2294 4.9409 -0.6071 0
M  V30 42 H -0.8777 5.0321 0.9816 0
M  V30 43 H 0.1105 4.6751 -0.4383 0
M  V30 44 H -0.6721 6.2476 -0.2808 0
M  V30 45 H -0.0072 1.148 -3.1521 0
M  V30 46 H 1.383 2.1606 -0.8404 0
M  V30 47 H -4.4811 4.4022 -4.2918 0
M  V30 48 H 2.3371 0.5098 0.4978 0
M  V30 49 H 0.8475 -1.6015 1.8576 0
M  V30 50 H -1.2503 0.4483 1.7737 0
M  V30 51 H 2.8486 1.5914 2.5508 0
M  V30 52 H -1.9644 1.715 3.7568 0
M  V30 53 H 2.104 2.8504 4.5344 0
M  V30 54 H -0.0746 -3.2096 0.4859 0
M  V30 55 H 0.5422 -4.1857 1.8393 0
M  V30 56 H -0.2988 2.922 5.1428 0
M  V30 57 H -0.5078 -5.6104 0.0772 0
M  V30 58 H 0.6407 -4.9855 -1.1337 0
M  V30 59 H 0.1413 -7.7846 0.5195 0
M  V30 60 H 1.8329 -8.2176 0.7686 0
M  V30 61 H 2.2992 -7.894 -1.672 0
M  V30 62 H 0.5948 -7.5049 -1.9418 0
M  V30 63 H 1.0533 -9.1253 -1.3888 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 4 7
M  V30 37 1 8 10
M  V30 38 1 26 29
M  V30 39 1 32 34
M  V30 40 1 3 37
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 6 43
M  V30 47 1 6 44
M  V30 48 1 8 45
M  V30 49 1 11 46
M  V30 50 1 13 47
M  V30 51 1 17 48
M  V30 52 1 18 49
M  V30 53 1 21 50
M  V30 54 1 22 51
M  V30 55 1 25 52
M  V30 56 1 26 53
M  V30 57 1 28 54
M  V30 58 1 28 55
M  V30 59 1 29 56
M  V30 60 1 32 57
M  V30 61 1 32 58
M  V30 62 1 35 59
M  V30 63 1 35 60
M  V30 64 1 36 61
M  V30 65 1 36 62
M  V30 66 1 36 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
43672

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00319

$$$$
DB00865
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 N 0.0785 -0.9424 0.3925 0
M  V30 2 C 1.3978 -1.1236 -0.2641 0 CFG=2
M  V30 3 C -1.0587 -1.4681 -0.3817 0
M  V30 4 C 0.0845 -1.4754 1.7574 0
M  V30 5 C 1.6369 -0.0555 -1.3697 0
M  V30 6 C 1.6253 -2.5331 -0.8355 0
M  V30 7 C -2.3904 -0.8883 0.0504 0
M  V30 8 C 2.1776 1.2588 -0.8454 0
M  V30 9 C -3.3721 -1.7025 0.634 0
M  V30 10 C -2.6647 0.4746 -0.1364 0
M  V30 11 C 1.3957 2.084 -0.0263 0
M  V30 12 C 3.4738 1.6758 -1.1807 0
M  V30 13 C -4.5998 -1.1631 1.0233 0
M  V30 14 C -3.8922 1.0121 0.2534 0
M  V30 15 C 1.8985 3.296 0.4503 0
M  V30 16 C 3.9756 2.8889 -0.7044 0
M  V30 17 C -4.8593 0.193 0.8328 0
M  V30 18 C 3.188 3.6987 0.111 0
M  V30 19 H 2.1823 -0.9694 0.4905 0
M  V30 20 H -0.9543 -1.2217 -1.4457 0
M  V30 21 H -1.0938 -2.5644 -0.331 0
M  V30 22 H 0.1924 -2.565 1.7789 0
M  V30 23 H -0.8341 -1.2116 2.2919 0
M  V30 24 H 0.9028 -1.0372 2.3401 0
M  V30 25 H 0.7254 0.1475 -1.9448 0
M  V30 26 H 2.3516 -0.452 -2.1033 0
M  V30 27 H 2.6614 -2.6398 -1.1764 0
M  V30 28 H 1.4547 -3.3058 -0.0792 0
M  V30 29 H 0.9764 -2.7387 -1.6932 0
M  V30 30 H -3.1846 -2.7616 0.7924 0
M  V30 31 H -1.9146 1.1219 -0.585 0
M  V30 32 H 0.389 1.7826 0.2537 0
M  V30 33 H 4.1044 1.0588 -1.8164 0
M  V30 34 H -5.3537 -1.8011 1.4768 0
M  V30 35 H -4.0915 2.0702 0.1063 0
M  V30 36 H 1.2817 3.9231 1.0885 0
M  V30 37 H 4.9818 3.2016 -0.9704 0
M  V30 38 H -5.8145 0.6122 1.1375 0
M  V30 39 H 3.5786 4.642 0.4825 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 1 14 17
M  V30 19 1 16 18
M  V30 20 1 2 19
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 6 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311017

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

>  <DRUGBANK_ID>
DB00865

$$$$
DB00639
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 Cl -2.4969 -0.7486 -4.2476 0
M  V30 2 C -2.1061 0.8758 -3.7823 0
M  V30 3 C -1.0161 1.1865 -2.9426 0
M  V30 4 C -2.9421 1.8833 -4.2814 0
M  V30 5 S 0.0607 -0.1155 -2.3099 0
M  V30 6 C -0.7781 2.5465 -2.6538 0
M  V30 7 C -2.7021 3.2172 -3.966 0
M  V30 8 C -0.5012 -0.1935 -0.5496 0 CFG=1
M  V30 9 Cl 0.5562 3.0811 -1.6848 0
M  V30 10 C -1.6194 3.5478 -3.1568 0
M  V30 11 C -1.7756 -1.0541 -0.4711 0
M  V30 12 C 0.6285 -0.7781 0.3235 0
M  V30 13 N -2.4253 -0.9884 0.8263 0
M  V30 14 C 1.8556 0.1365 0.4381 0
M  V30 15 C -3.1624 0.0616 1.2949 0
M  V30 16 C -2.4447 -1.9676 1.7784 0
M  V30 17 C 2.888 -0.4491 1.3719 0
M  V30 18 N -3.6219 -0.1783 2.5018 0
M  V30 19 C -3.1848 -1.4405 2.8114 0
M  V30 20 C 2.8391 -0.1761 2.7464 0
M  V30 21 C 3.8889 -1.2974 0.8782 0
M  V30 22 C 3.7825 -0.7347 3.6115 0
M  V30 23 C 4.8323 -1.8554 1.7436 0
M  V30 24 C 4.7754 -1.571 3.1063 0
M  V30 25 Cl 5.937 -2.2602 4.1726 0
M  V30 26 H -3.7835 1.6309 -4.9241 0
M  V30 27 H -3.351 3.9975 -4.3577 0
M  V30 28 H -0.7197 0.8209 -0.1985 0
M  V30 29 H -1.4278 4.594 -2.9252 0
M  V30 30 H -1.5607 -2.1088 -0.6825 0
M  V30 31 H -2.5338 -0.7202 -1.1879 0
M  V30 32 H 0.2449 -0.9484 1.3373 0
M  V30 33 H 0.927 -1.7666 -0.0514 0
M  V30 34 H 2.3208 0.3062 -0.5393 0
M  V30 35 H 1.5548 1.1248 0.8083 0
M  V30 36 H -3.33 0.9683 0.7279 0
M  V30 37 H -1.9477 -2.9199 1.6566 0
M  V30 38 H -3.4281 -1.9032 3.7593 0
M  V30 39 H 2.0651 0.4724 3.1518 0
M  V30 40 H 3.9395 -1.5276 -0.184 0
M  V30 41 H 3.736 -0.5145 4.6746 0
M  V30 42 H 5.6054 -2.5091 1.3493 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 7 10
M  V30 26 1 18 19
M  V30 27 1 23 24
M  V30 28 1 4 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 12 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 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 23 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
47472

>  <SMILES>
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

>  <DRUGBANK_ID>
DB00639

$$$$
DB00525
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 -2.3262 -4.1741 -0.2404 0
M  V30 2 C -1.4544 -2.7794 0.0796 0
M  V30 3 O -1.9024 -1.6515 -0.6112 0
M  V30 4 N -0.3957 -2.6388 0.9844 0
M  V30 5 C -0.9802 -0.8855 -1.3563 0
M  V30 6 C -0.0323 -1.3718 1.5107 0
M  V30 7 C 0.2179 -3.7892 1.6469 0
M  V30 8 C -1.0936 0.5012 -1.2692 0
M  V30 9 C -0.0319 -1.4828 -2.1819 0
M  V30 10 C -0.9597 -0.6291 2.2507 0
M  V30 11 C 1.2531 -0.8695 1.2949 0
M  V30 12 C -0.209 1.3218 -1.983 0
M  V30 13 C 0.8469 -0.6734 -2.9025 0
M  V30 14 C -0.6084 0.6221 2.774 0
M  V30 15 C 1.6024 0.3827 1.7985 0
M  V30 16 C 0.7755 0.7277 -2.8092 0
M  V30 17 C -0.2785 2.721 -1.8926 0
M  V30 18 C 0.6747 1.127 2.5296 0
M  V30 19 C -1.6157 1.4383 3.5283 0
M  V30 20 C 1.6592 1.5533 -3.5224 0
M  V30 21 C 0.6093 3.5261 -2.6076 0
M  V30 22 C 1.5763 2.9433 -3.4215 0
M  V30 23 H 1.2024 -3.5377 2.0533 0
M  V30 24 H 0.3421 -4.6106 0.9352 0
M  V30 25 H -0.4375 -4.1174 2.4602 0
M  V30 26 H -1.856 0.9328 -0.6266 0
M  V30 27 H 0.0299 -2.562 -2.2774 0
M  V30 28 H -1.9593 -1.0237 2.4172 0
M  V30 29 H 1.9745 -1.4321 0.7095 0
M  V30 30 H 1.5893 -1.1437 -3.5433 0
M  V30 31 H 2.5939 0.7858 1.6096 0
M  V30 32 H -1.0272 3.1939 -1.2609 0
M  V30 33 H 0.9597 2.1077 2.905 0
M  V30 34 H -2.1878 2.0609 2.8335 0
M  V30 35 H -2.3082 0.7925 4.0786 0
M  V30 36 H -1.124 2.0861 4.2617 0
M  V30 37 H 2.421 1.1178 -4.165 0
M  V30 38 H 0.5438 4.6082 -2.529 0
M  V30 39 H 2.2667 3.57 -3.9799 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 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 13 16
M  V30 23 1 15 18
M  V30 24 2 21 22
M  V30 25 1 7 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 13 30
M  V30 33 1 15 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 19 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5510

>  <SMILES>
CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1

>  <DRUGBANK_ID>
DB00525

$$$$
DB00530
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6333 3.4078 -0.0791 0
M  V30 2 C -0.4927 2.1249 -0.5411 0
M  V30 3 C -1.6493 4.2199 -0.6705 0
M  V30 4 C 0.2879 1.2695 0.2455 0
M  V30 5 C -1.0585 1.6392 -1.7229 0
M  V30 6 C -1.7869 5.508 0.1482 0
M  V30 7 O 0.8605 1.8094 1.3671 0
M  V30 8 C 0.4867 -0.0497 -0.1609 0
M  V30 9 C -0.8808 0.3249 -2.1374 0
M  V30 10 O -2.2628 5.2865 1.4807 0
M  V30 11 C 1.0144 0.929 2.4853 0
M  V30 12 C -0.1117 -0.5421 -1.3492 0
M  V30 13 N -1.4514 -0.0539 -3.2831 0
M  V30 14 C -3.6517 4.9983 1.5499 0
M  V30 15 C 1.1966 1.7685 3.7534 0
M  V30 16 C 0.0132 -1.8589 -1.8393 0
M  V30 17 C -1.247 -1.3178 -3.6666 0
M  V30 18 O -0.044 2.1836 4.337 0
M  V30 19 N -0.5407 -2.2368 -3.0057 0
M  V30 20 N 0.7359 -2.8126 -1.0878 0
M  V30 21 C -0.7247 3.172 3.5694 0
M  V30 22 C 1.3984 -3.9871 -1.4892 0
M  V30 23 C 1.782 -4.9194 -0.5112 0
M  V30 24 C 1.7487 -4.25 -2.8185 0
M  V30 25 C 2.4693 -6.0888 -0.8563 0
M  V30 26 C 2.4352 -5.4167 -3.1694 0
M  V30 27 C 2.8408 -7.0262 0.1591 0
M  V30 28 C 2.7935 -6.3381 -2.1884 0
M  V30 29 C 3.1526 -7.8131 1.011 0
M  V30 30 H -2.6018 3.6803 -0.6892 0
M  V30 31 H -1.3506 4.4844 -1.6913 0
M  V30 32 H -1.6497 2.2834 -2.3664 0
M  V30 33 H -0.8005 5.9731 0.2512 0
M  V30 34 H -2.4417 6.2237 -0.3615 0
M  V30 35 H 1.137 -0.6979 0.4168 0
M  V30 36 H 1.9177 0.3299 2.3269 0
M  V30 37 H 0.1389 0.2774 2.5952 0
M  V30 38 H -3.9381 4.9556 2.6045 0
M  V30 39 H -3.8727 4.0276 1.0992 0
M  V30 40 H -4.2365 5.785 1.0639 0
M  V30 41 H 1.6865 1.1492 4.512 0
M  V30 42 H 1.83 2.645 3.5747 0
M  V30 43 H -1.6997 -1.627 -4.6024 0
M  V30 44 H 0.5145 -2.7768 -0.1022 0
M  V30 45 H -1.5183 3.5955 4.1915 0
M  V30 46 H -1.1937 2.7157 2.6947 0
M  V30 47 H -0.0489 3.9792 3.2714 0
M  V30 48 H 1.5412 -4.7412 0.5338 0
M  V30 49 H 1.4975 -3.5438 -3.6054 0
M  V30 50 H 2.6907 -5.6002 -4.2097 0
M  V30 51 H 3.327 -7.2429 -2.4682 0
M  V30 52 H 3.4295 -8.5128 1.7648 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 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 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 3 27 29
M  V30 29 1 9 12
M  V30 30 2 17 19
M  V30 31 1 26 28
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 11 36
M  V30 39 1 11 37
M  V30 40 1 14 38
M  V30 41 1 14 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 20 44
M  V30 47 1 21 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 26 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
176870

>  <SMILES>
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2

>  <DRUGBANK_ID>
DB00530

$$$$
DB00417
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.058 1.7909 1.058 0
M  V30 2 C 1.5925 0.6896 2.4623 0
M  V30 3 C 2.4468 1.3056 -0.0539 0 CFG=1
M  V30 4 C 3.0055 0.1705 2.1127 0 CFG=1
M  V30 5 C 1.5063 1.4915 3.7658 0
M  V30 6 C 0.588 -0.4737 2.5311 0
M  V30 7 N 3.1067 0.2194 0.6681 0
M  V30 8 C 2.1483 0.2808 -1.1864 0 CFG=1
M  V30 9 C 4.1402 1.0065 2.6956 0
M  V30 10 C 2.72 -0.7595 -0.1864 0
M  V30 11 N 0.7337 0.0864 -1.5794 0
M  V30 12 O 4.6399 2.0149 2.2221 0
M  V30 13 O 4.5679 0.5386 3.8882 0
M  V30 14 O 2.7245 -1.9619 -0.0668 0
M  V30 15 C 0.0603 1.0039 -2.3514 0
M  V30 16 O 0.5998 2.0124 -2.8005 0
M  V30 17 C -1.4134 0.6825 -2.5911 0
M  V30 18 O -1.7477 -0.5883 -2.0383 0
M  V30 19 C -3.0451 -0.9989 -2.1724 0
M  V30 20 C -4.0728 -0.2864 -2.7923 0
M  V30 21 C -3.3191 -2.254 -1.6217 0
M  V30 22 C -5.3608 -0.8276 -2.8583 0
M  V30 23 C -4.6045 -2.7945 -1.6877 0
M  V30 24 C -5.6265 -2.0798 -2.3069 0
M  V30 25 H 3.125 2.1196 -0.3251 0
M  V30 26 H 3.1468 -0.8691 2.4324 0
M  V30 27 H 1.8375 0.8847 4.6163 0
M  V30 28 H 0.477 1.8058 3.9776 0
M  V30 29 H 2.1229 2.397 3.7411 0
M  V30 30 H -0.4288 -0.1196 2.7391 0
M  V30 31 H 0.5526 -1.0538 1.603 0
M  V30 32 H 0.8596 -1.1665 3.3364 0
M  V30 33 H 2.7916 0.3914 -2.0684 0
M  V30 34 H 0.2044 -0.7231 -1.2637 0
M  V30 35 H 5.2905 1.1532 4.1405 0
M  V30 36 H -1.9961 1.475 -2.1076 0
M  V30 37 H -1.572 0.6798 -3.6755 0
M  V30 38 H -3.9115 0.691 -3.2346 0
M  V30 39 H -2.5259 -2.8184 -1.1376 0
M  V30 40 H -6.1587 -0.2693 -3.3421 0
M  V30 41 H -4.8056 -3.7717 -1.2566 0
M  V30 42 H -6.6286 -2.4974 -2.3603 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 4 7
M  V30 25 1 8 10
M  V30 26 1 23 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 8 33
M  V30 36 1 11 34
M  V30 37 1 13 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 24 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6869

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00417

$$$$
DB00598
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 1.5713 3.4593 3.7743 0
M  V30 2 C 1.6036 4.1901 2.7942 0
M  V30 3 N 1.0423 5.4371 2.8185 0
M  V30 4 C 2.2184 3.7612 1.514 0
M  V30 5 C 2.8303 4.6547 0.6281 0
M  V30 6 C 2.1631 2.3975 1.1901 0
M  V30 7 O 3.0013 5.9853 0.9008 0
M  V30 8 C 3.331 4.2041 -0.5894 0
M  V30 9 C 2.6836 1.9248 -0.0264 0
M  V30 10 C 3.2547 2.8483 -0.9157 0
M  V30 11 C 2.5842 0.4521 -0.3657 0 CFG=2
M  V30 12 O 3.6673 0.0672 -1.2199 0
M  V30 13 C 1.2381 0.116 -1.0514 0
M  V30 14 N 1.2375 -1.2702 -1.5706 0
M  V30 15 C -0.1081 -1.6991 -2.0006 0 CFG=2
M  V30 16 C -0.9349 -2.1614 -0.7833 0
M  V30 17 C 0.0641 -2.8296 -3.0228 0
M  V30 18 C -2.3729 -2.5504 -1.1463 0
M  V30 19 C -3.1975 -2.8442 0.0834 0
M  V30 20 C -3.1661 -4.1157 0.6717 0
M  V30 21 C -3.9828 -1.8426 0.6697 0
M  V30 22 C -3.9151 -4.3828 1.8187 0
M  V30 23 C -4.7311 -2.1119 1.8169 0
M  V30 24 C -4.6979 -3.3816 2.3904 0
M  V30 25 H 0.9165 5.9993 1.9843 0
M  V30 26 H 0.5836 5.7279 3.6732 0
M  V30 27 H 1.7022 1.7024 1.8916 0
M  V30 28 H 3.0195 6.0892 1.8712 0
M  V30 29 H 3.8007 4.9016 -1.2779 0
M  V30 30 H 3.6635 2.508 -1.866 0
M  V30 31 H 2.6922 -0.1344 0.5555 0
M  V30 32 H 3.6066 -0.9045 -1.26 0
M  V30 33 H 1.0709 0.7959 -1.8969 0
M  V30 34 H 0.4281 0.2811 -0.3329 0
M  V30 35 H 1.8541 -1.2728 -2.3867 0
M  V30 36 H -0.6184 -0.8701 -2.5076 0
M  V30 37 H -0.437 -3.0105 -0.2956 0
M  V30 38 H -0.9727 -1.3616 -0.0334 0
M  V30 39 H 0.7007 -2.5129 -3.8571 0
M  V30 40 H 0.5191 -3.7166 -2.5681 0
M  V30 41 H -0.8969 -3.1234 -3.4559 0
M  V30 42 H -2.8482 -1.7444 -1.7194 0
M  V30 43 H -2.3868 -3.4347 -1.7939 0
M  V30 44 H -2.5552 -4.9051 0.2401 0
M  V30 45 H -4.015 -0.8453 0.2376 0
M  V30 46 H -3.8853 -5.3719 2.268 0
M  V30 47 H -5.3381 -1.3296 2.265 0
M  V30 48 H -5.2794 -3.5898 3.2845 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 10
M  V30 25 1 23 24
M  V30 26 1 3 25
M  V30 27 1 3 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 8 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 18 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 23 47
M  V30 49 1 24 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3869

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

>  <DRUGBANK_ID>
DB00598

$$$$
DB00275
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5573 -3.9061 -0.4776 0
M  V30 2 C 0.9633 -3.8721 0.6743 0
M  V30 3 O 1.3963 -4.9986 1.2732 0
M  V30 4 C 1.1506 -2.7172 1.5015 0
M  V30 5 N 1.543 -1.4635 1.0596 0
M  V30 6 C 0.9496 -2.5574 2.8678 0
M  V30 7 C 1.6343 -0.6333 2.1581 0
M  V30 8 C 1.911 -1.1145 -0.3101 0
M  V30 9 N 1.2967 -1.2791 3.2528 0
M  V30 10 C 0.4133 -3.531 3.8954 0
M  V30 11 C 2.0424 0.8052 2.1253 0
M  V30 12 C 0.9079 -0.2029 -0.9736 0
M  V30 13 O -0.5116 -4.455 3.2943 0
M  V30 14 C -0.3729 -2.7985 4.9957 0
M  V30 15 C 1.5558 -4.3297 4.5343 0
M  V30 16 C 0.8263 1.7273 2.2224 0
M  V30 17 C 1.322 1.0187 -1.5236 0
M  V30 18 C -0.4415 -0.5642 -1.0852 0
M  V30 19 C 1.2282 3.1904 2.1286 0
M  V30 20 C 0.4017 1.8721 -2.1392 0
M  V30 21 C -1.3602 0.2913 -1.7006 0
M  V30 22 C -0.9524 1.5213 -2.2341 0
M  V30 23 C -1.9242 2.4338 -2.8584 0
M  V30 24 C -2.0056 2.6515 -4.2528 0
M  V30 25 C -2.7893 3.1615 -2.015 0
M  V30 26 C -1.1821 1.9297 -5.2125 0
M  V30 27 C -2.9186 3.5989 -4.7551 0
M  V30 28 C -3.6989 4.0871 -2.5291 0
M  V30 29 N -0.5836 2.5522 -6.2864 0
M  V30 30 N -0.9668 0.6031 -5.2074 0
M  V30 31 C -3.7603 4.3098 -3.8993 0
M  V30 32 N 0.0604 1.6122 -6.9636 0
M  V30 33 N -0.1876 0.4843 -6.2888 0
M  V30 34 H 1.1733 -5.6954 0.6257 0
M  V30 35 H 2.9022 -0.6487 -0.2563 0
M  V30 36 H 2.0389 -2.0229 -0.904 0
M  V30 37 H 2.6274 1.0368 1.2307 0
M  V30 38 H 2.7075 0.9933 2.9777 0
M  V30 39 H -0.7891 -5.0726 3.9902 0
M  V30 40 H -0.8116 -3.5093 5.7058 0
M  V30 41 H 0.2573 -2.1008 5.558 0
M  V30 42 H -1.2087 -2.2333 4.5657 0
M  V30 43 H 1.1719 -5.0431 5.2728 0
M  V30 44 H 2.2784 -3.673 5.0314 0
M  V30 45 H 2.0971 -4.9208 3.7883 0
M  V30 46 H 0.1078 1.502 1.4263 0
M  V30 47 H 0.3035 1.5577 3.1719 0
M  V30 48 H 2.3643 1.3259 -1.4725 0
M  V30 49 H -0.7961 -1.5162 -0.694 0
M  V30 50 H 0.3449 3.8318 2.2082 0
M  V30 51 H 1.9182 3.4603 2.9343 0
M  V30 52 H 1.7158 3.4022 1.1717 0
M  V30 53 H 0.7473 2.8206 -2.5462 0
M  V30 54 H -2.4021 -0.0147 -1.7728 0
M  V30 55 H -2.7436 3.0133 -0.9366 0
M  V30 56 H -2.9847 3.7791 -5.8272 0
M  V30 57 H -4.3523 4.6371 -1.8564 0
M  V30 58 H -4.4635 5.033 -4.3044 0
M  V30 59 H 0.1902 -0.4104 -6.586 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 2 7 9
M  V30 34 1 21 22
M  V30 35 1 28 31
M  V30 36 1 32 33
M  V30 37 1 3 34
M  V30 38 1 8 35
M  V30 39 1 8 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 13 39
M  V30 43 1 14 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 15 45
M  V30 49 1 16 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 21 54
M  V30 58 1 25 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 61 1 31 58
M  V30 62 1 33 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
158781

>  <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

>  <DRUGBANK_ID>
DB00275

$$$$
DB00374
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 -4.5182 1.5043 7.0617 0
M  V30 2 C -4.5196 0.3169 7.3411 0
M  V30 3 O -5.2136 -0.1183 8.4177 0
M  V30 4 C -3.8196 -0.82 6.6209 0
M  V30 5 O -3.0981 -0.318 5.5043 0
M  V30 6 C -2.4033 -1.216 4.7404 0
M  V30 7 C -1.6941 -0.6799 3.6528 0
M  V30 8 C -2.3571 -2.5943 4.9719 0
M  V30 9 C -0.9305 -1.5262 2.8209 0
M  V30 10 C -1.6588 0.802 3.3535 0
M  V30 11 C -1.602 -3.4292 4.143 0
M  V30 12 C -0.8841 -2.8979 3.0751 0
M  V30 13 C -0.1317 -0.9106 1.6998 0
M  V30 14 C -1.8125 1.0549 1.8505 0 CFG=2
M  V30 15 C -0.9683 0.1258 0.9412 0 CFG=1
M  V30 16 C -1.4387 2.4811 1.4476 0
M  V30 17 C -0.1146 1.0628 0.059 0 CFG=2
M  V30 18 C -0.9474 2.3474 0.0122 0 CFG=2
M  V30 19 C 0.1877 0.4439 -1.3144 0
M  V30 20 O -0.1604 3.4674 -0.3488 0
M  V30 21 C 1.0896 1.3188 -2.1933 0
M  V30 22 C 1.5231 0.5934 -3.4752 0 CFG=1
M  V30 23 O 0.3718 0.2598 -4.2475 0
M  V30 24 C 2.4698 1.4674 -4.3089 0
M  V30 25 C 2.9099 0.84 -5.6376 0
M  V30 26 C 3.7369 -0.4353 -5.4625 0
M  V30 27 C 4.2546 -0.9478 -6.8071 0
M  V30 28 C 5.0738 -2.2178 -6.6411 0
M  V30 29 H -5.6081 0.7026 8.7826 0
M  V30 30 H -3.1317 -1.287 7.3346 0
M  V30 31 H -4.5928 -1.5205 6.2857 0
M  V30 32 H -2.8922 -3.0572 5.7941 0
M  V30 33 H -0.7043 1.1975 3.7237 0
M  V30 34 H -2.4523 1.3445 3.8793 0
M  V30 35 H -1.5689 -4.4983 4.3373 0
M  V30 36 H -0.2903 -3.5571 2.4469 0
M  V30 37 H 0.7647 -0.4512 2.1347 0
M  V30 38 H 0.2114 -1.6824 1.0009 0
M  V30 39 H -2.8679 0.8901 1.5872 0
M  V30 40 H -1.6789 -0.4212 0.3036 0
M  V30 41 H -2.2886 3.1679 1.5228 0
M  V30 42 H -0.6447 2.8901 2.0853 0
M  V30 43 H 0.8427 1.2779 0.5543 0
M  V30 44 H -1.7869 2.2554 -0.687 0
M  V30 45 H -0.7523 0.2411 -1.8423 0
M  V30 46 H 0.6777 -0.5256 -1.1622 0
M  V30 47 H -0.7117 4.2602 -0.23 0
M  V30 48 H 0.5437 2.2286 -2.4679 0
M  V30 49 H 1.9779 1.6186 -1.6248 0
M  V30 50 H 2.0202 -0.3434 -3.2039 0
M  V30 51 H -0.076 1.0915 -4.4799 0
M  V30 52 H 1.9646 2.4123 -4.5483 0
M  V30 53 H 3.3564 1.7212 -3.7152 0
M  V30 54 H 3.5081 1.5825 -6.1807 0
M  V30 55 H 2.033 0.6306 -6.2617 0
M  V30 56 H 3.1284 -1.2162 -4.9931 0
M  V30 57 H 4.5837 -0.2362 -4.7948 0
M  V30 58 H 3.4116 -1.1484 -7.4785 0
M  V30 59 H 4.8748 -0.1804 -7.2849 0
M  V30 60 H 5.4342 -2.5661 -7.614 0
M  V30 61 H 5.9431 -2.0427 -5.9994 0
M  V30 62 H 4.4727 -3.0169 -6.1956 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 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 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 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 11 12
M  V30 29 1 14 15
M  V30 30 1 17 18
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 8 32
M  V30 35 1 10 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 13 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 16 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 21 48
M  V30 51 1 21 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 24 53
M  V30 56 1 25 54
M  V30 57 1 25 55
M  V30 58 1 26 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 27 59
M  V30 62 1 28 60
M  V30 63 1 28 61
M  V30 64 1 28 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 14 15 17 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6918140

>  <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1

>  <DRUGBANK_ID>
DB00374

$$$$
DB00211
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 1.9503 1.638 -3.0438 0
M  V30 2 C 1.5495 2.5641 -2.3444 0
M  V30 3 N 1.1227 2.3953 -1.0508 0
M  V30 4 C 1.5074 4.0176 -2.8287 0
M  V30 5 C 1.1464 1.1265 -0.3359 0
M  V30 6 N 0.5324 4.81 -2.0482 0
M  V30 7 C 0.1883 0.0651 -0.9264 0 CFG=1
M  V30 8 O 0.7875 -0.5875 -2.0535 0
M  V30 9 C -0.1851 -0.9669 0.125 0
M  V30 10 C -1.2042 -0.6988 1.059 0
M  V30 11 C 0.5051 -2.1913 0.2074 0
M  V30 12 O -1.813 0.5249 0.9471 0
M  V30 13 C -1.5165 -1.6533 2.0324 0
M  V30 14 C 0.1908 -3.1435 1.1792 0
M  V30 15 C -2.9312 0.7778 1.7889 0
M  V30 16 C -0.8243 -2.8692 2.0909 0
M  V30 17 O 0.9461 -4.2821 1.134 0
M  V30 18 C 0.6269 -5.3055 2.0673 0
M  V30 19 H 0.8049 3.2414 -0.5818 0
M  V30 20 H 2.5072 4.4454 -2.709 0
M  V30 21 H 1.2301 4.0309 -3.887 0
M  V30 22 H 0.8878 1.3693 0.7002 0
M  V30 23 H 2.1796 0.7602 -0.3574 0
M  V30 24 H -0.4035 4.4654 -2.2723 0
M  V30 25 H 0.5562 5.77 -2.3946 0
M  V30 26 H -0.7238 0.5398 -1.307 0
M  V30 27 H 1.2341 0.1112 -2.5786 0
M  V30 28 H 1.2994 -2.4121 -0.5043 0
M  V30 29 H -2.2922 -1.4828 2.7717 0
M  V30 30 H -3.7249 0.0407 1.6278 0
M  V30 31 H -3.3322 1.761 1.5241 0
M  V30 32 H -2.6301 0.8148 2.841 0
M  V30 33 H -1.1016 -3.5761 2.8655 0
M  V30 34 H 0.7941 -4.9673 3.0954 0
M  V30 35 H 1.2987 -6.1491 1.8815 0
M  V30 36 H -0.3997 -5.6609 1.9297 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 14 16
M  V30 19 1 3 19
M  V30 20 1 4 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 7 26
M  V30 27 1 8 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 18 34
M  V30 35 1 18 35
M  V30 36 1 18 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4195

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

>  <DRUGBANK_ID>
DB00211

$$$$
DB00405
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 Br 6.4867 1.0389 -0.5593 0
M  V30 2 C 4.6377 0.7934 -0.2515 0
M  V30 3 C 4.1854 0.4834 1.0291 0
M  V30 4 C 3.7378 0.9236 -1.3058 0
M  V30 5 C 2.8192 0.3025 1.2583 0
M  V30 6 C 2.3724 0.7421 -1.0763 0
M  V30 7 C 1.8957 0.4314 0.2083 0
M  V30 8 C 0.4033 0.228 0.4673 0 CFG=1
M  V30 9 C -0.4011 1.4853 0.1474 0
M  V30 10 C -0.0973 -1.0513 -0.2488 0
M  V30 11 N -0.9932 1.5806 -1.0698 0
M  V30 12 C -0.4731 2.5172 1.0848 0
M  V30 13 C -1.5069 -1.4626 0.2083 0
M  V30 14 C -1.6807 2.7098 -1.3476 0
M  V30 15 C -1.1882 3.6697 0.7704 0
M  V30 16 N -1.9875 -2.6982 -0.4401 0
M  V30 17 C -1.8071 3.7703 -0.4684 0
M  V30 18 C -3.4252 -2.8586 -0.2051 0
M  V30 19 C -1.276 -3.8866 0.0328 0
M  V30 20 H 4.8859 0.3795 1.8533 0
M  V30 21 H 4.0835 1.1658 -2.3069 0
M  V30 22 H 2.4834 0.0575 2.2634 0
M  V30 23 H 1.6758 0.8498 -1.9071 0
M  V30 24 H 0.2735 0.0432 1.5439 0
M  V30 25 H -0.0891 -0.9209 -1.3388 0
M  V30 26 H 0.6098 -1.8601 -0.0285 0
M  V30 27 H 0.0263 2.433 2.0446 0
M  V30 28 H -1.5321 -1.5699 1.3008 0
M  V30 29 H -2.1961 -0.6478 -0.0431 0
M  V30 30 H -2.1415 2.7393 -2.3308 0
M  V30 31 H -1.2558 4.4847 1.4853 0
M  V30 32 H -2.3693 4.6548 -0.7449 0
M  V30 33 H -3.9813 -2.0076 -0.6141 0
M  V30 34 H -3.6619 -2.9465 0.8614 0
M  V30 35 H -3.8032 -3.7503 -0.7178 0
M  V30 36 H -1.352 -4.0087 1.1193 0
M  V30 37 H -0.2174 -3.8544 -0.2407 0
M  V30 38 H -1.6794 -4.7893 -0.4405 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 6 7
M  V30 20 1 15 17
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
16960

>  <SMILES>
CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1

>  <DRUGBANK_ID>
DB00405

$$$$
DB00500
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.821 -0.1582 1.6625 0
M  V30 2 C 0.7722 -0.2643 1.0286 0
M  V30 3 C -0.4983 -0.2115 1.8032 0
M  V30 4 C 0.7309 -0.4454 -0.4182 0
M  V30 5 C -0.5485 -0.835 3.0549 0
M  V30 6 C -1.617 0.4828 1.3289 0
M  V30 7 N 1.7418 -0.0644 -1.2906 0
M  V30 8 C -0.2503 -1.0449 -1.1938 0
M  V30 9 C -1.7201 -0.7903 3.8139 0
M  V30 10 C -2.7875 0.5258 2.0909 0
M  V30 11 C 1.3954 -0.3896 -2.5882 0
M  V30 12 C 2.9598 0.6038 -0.8705 0
M  V30 13 C 0.159 -1.0026 -2.5419 0
M  V30 14 C -2.8449 -0.1025 3.3415 0
M  V30 15 C 2.2519 -0.1215 -3.7912 0
M  V30 16 C -4.1129 -0.0813 4.1437 0
M  V30 17 C 2.1835 1.3266 -4.2254 0
M  V30 18 O 1.8296 2.2972 -3.5764 0
M  V30 19 O 2.6372 1.4947 -5.4873 0
M  V30 20 H 0.3238 -1.3588 3.4399 0
M  V30 21 H -1.5863 1.0046 0.3754 0
M  V30 22 H -1.1693 -1.4836 -0.8251 0
M  V30 23 H -1.7465 -1.2906 4.7796 0
M  V30 24 H -3.6528 1.0616 1.7059 0
M  V30 25 H 3.5648 -0.1117 -0.3083 0
M  V30 26 H 3.5255 0.9527 -1.7348 0
M  V30 27 H 2.6911 1.4663 -0.2552 0
M  V30 28 H -0.3876 -1.3884 -3.3934 0
M  V30 29 H 1.8977 -0.7434 -4.6222 0
M  V30 30 H 3.2958 -0.3856 -3.5947 0
M  V30 31 H -4.7387 -0.9381 3.8762 0
M  V30 32 H -3.8973 -0.1212 5.2165 0
M  V30 33 H -4.676 0.8397 3.9602 0
M  V30 34 H 2.5517 2.4599 -5.6374 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 10 14
M  V30 20 2 11 13
M  V30 21 1 5 20
M  V30 22 1 6 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 12 26
M  V30 28 1 12 27
M  V30 29 1 13 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 16 33
M  V30 35 1 19 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5509

>  <SMILES>
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

>  <DRUGBANK_ID>
DB00500

$$$$
DB00678
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 Cl -2.1677 5.1441 2.4088 0
M  V30 2 C -1.1291 3.8208 2.1527 0
M  V30 3 N -0.4224 3.6702 0.9922 0
M  V30 4 C -0.862 2.7895 3.0283 0
M  V30 5 C 0.2817 2.5641 1.1261 0
M  V30 6 N 0.0242 1.9732 2.3507 0
M  V30 7 C -1.3722 2.5304 4.3898 0
M  V30 8 C 1.2105 1.9929 0.0979 0
M  V30 9 C 0.617 0.734 2.8529 0
M  V30 10 O -0.2641 2.6429 5.2689 0
M  V30 11 C 1.5594 2.9978 -1.0029 0
M  V30 12 C 0.2127 -0.4668 2.0318 0
M  V30 13 C 2.5085 2.3819 -2.0313 0
M  V30 14 C 1.191 -1.2619 1.4188 0
M  V30 15 C -1.1375 -0.7982 1.851 0
M  V30 16 C 2.8482 3.3683 -3.137 0
M  V30 17 C 0.8233 -2.3203 0.5851 0
M  V30 18 C -1.502 -1.862 1.0224 0
M  V30 19 C -0.5275 -2.6176 0.3578 0
M  V30 20 C -0.9085 -3.679 -0.5843 0
M  V30 21 C -1.0018 -3.4639 -1.9794 0
M  V30 22 C -1.1479 -4.9733 -0.084 0
M  V30 23 C -0.7912 -2.1558 -2.5846 0
M  V30 24 C -1.3022 -4.5439 -2.8293 0
M  V30 25 C -1.4596 -6.032 -0.9386 0
M  V30 26 N 0.0168 -1.9711 -3.6841 0
M  V30 27 N -1.3867 -1.0167 -2.1908 0
M  V30 28 C -1.5322 -5.8187 -2.3111 0
M  V30 29 N -0.0264 -0.6785 -3.9776 0
M  V30 30 N -0.8585 -0.1552 -3.0695 0
M  V30 31 H -1.792 1.5238 4.476 0
M  V30 32 H -2.1417 3.2432 4.7 0
M  V30 33 H 0.7347 1.1188 -0.3606 0
M  V30 34 H 2.136 1.6604 0.5815 0
M  V30 35 H 1.7025 0.886 2.8482 0
M  V30 36 H 0.3165 0.5718 3.8911 0
M  V30 37 H 0.0113 3.5768 5.2468 0
M  V30 38 H 2.0226 3.8889 -0.5604 0
M  V30 39 H 0.6434 3.3319 -1.507 0
M  V30 40 H 3.4336 2.0607 -1.5387 0
M  V30 41 H 2.0502 1.4899 -2.474 0
M  V30 42 H 2.2486 -1.0452 1.5539 0
M  V30 43 H -1.9225 -0.2099 2.3214 0
M  V30 44 H 3.5284 2.9075 -3.86 0
M  V30 45 H 1.9466 3.6835 -3.672 0
M  V30 46 H 3.3366 4.2599 -2.731 0
M  V30 47 H 1.5988 -2.901 0.0889 0
M  V30 48 H -2.5572 -2.0727 0.8591 0
M  V30 49 H -1.0804 -5.1612 0.9865 0
M  V30 50 H -1.3673 -4.3907 -3.9055 0
M  V30 51 H -1.6385 -7.0239 -0.531 0
M  V30 52 H -1.7692 -6.6425 -2.9797 0
M  V30 53 H -1.0774 0.8374 -3.0524 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 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 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 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 2 26 29
M  V30 29 1 27 30
M  V30 30 1 5 6
M  V30 31 1 18 19
M  V30 32 1 25 28
M  V30 33 1 29 30
M  V30 34 1 7 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 14 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 17 47
M  V30 51 1 18 48
M  V30 52 1 22 49
M  V30 53 1 24 50
M  V30 54 1 25 51
M  V30 55 1 28 52
M  V30 56 1 30 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3961

>  <SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

>  <DRUGBANK_ID>
DB00678

$$$$
DB00260
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 -0.5483 1.7243 1.2538 0
M  V30 2 C -0.4277 0.5811 0.8412 0
M  V30 3 N -1.2482 -0.4763 1.1399 0
M  V30 4 C 0.6544 0.0685 -0.0798 0 CFG=2
M  V30 5 O -0.8882 -1.6435 0.4289 0
M  V30 6 N 1.0393 1.0621 -1.0948 0
M  V30 7 C -0.0352 -1.1743 -0.6275 0
M  V30 8 H -2.0844 -0.4492 1.7077 0
M  V30 9 H 1.5182 -0.2042 0.5364 0
M  V30 10 H 0.2036 1.3677 -1.5967 0
M  V30 11 H 1.3504 1.9015 -0.5968 0
M  V30 12 H -0.6652 -0.9577 -1.4986 0
M  V30 13 H 0.6805 -1.9561 -0.8985 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7
M  V30 8 1 3 8
M  V30 9 1 4 9
M  V30 10 1 6 10
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 13 1 7 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>
6234

>  <SMILES>
N[C@@H]1CONC1=O

>  <DRUGBANK_ID>
DB00260

$$$$
DB00465
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 0.6419 1.2039 2.0072 0
M  V30 2 C 0.0212 1.188 0.9453 0
M  V30 3 C -1.0668 2.1879 0.7781 0
M  V30 4 C 0.317 0.2511 -0.1247 0
M  V30 5 C -0.8506 3.4959 1.2296 0
M  V30 6 C -2.3082 1.8351 0.2338 0
M  V30 7 N 1.0702 -0.8698 0.0298 0
M  V30 8 C -0.02 0.2639 -1.4803 0
M  V30 9 C -1.8579 4.4538 1.1039 0
M  V30 10 C -3.313 2.7968 0.1104 0
M  V30 11 C 1.1774 -1.5812 -1.1286 0
M  V30 12 C 1.7627 -1.49 1.1478 0
M  V30 13 C 0.5165 -0.899 -2.1113 0
M  V30 14 C -3.0856 4.1046 0.5408 0
M  V30 15 C 1.9759 -2.8162 -0.9223 0 CFG=1
M  V30 16 C 2.6643 -2.5182 0.4387 0
M  V30 17 C 1.0666 -4.0248 -0.8341 0
M  V30 18 O 0.6528 -4.5619 0.1817 0
M  V30 19 O 0.7143 -4.505 -2.0458 0
M  V30 20 H 0.1017 3.7684 1.6798 0
M  V30 21 H -2.5088 0.8138 -0.0802 0
M  V30 22 H -0.5922 1.036 -1.9801 0
M  V30 23 H -1.6871 5.4701 1.4509 0
M  V30 24 H -4.277 2.5247 -0.3129 0
M  V30 25 H 1.009 -1.9614 1.785 0
M  V30 26 H 2.3401 -0.74 1.6922 0
M  V30 27 H 0.4242 -1.1823 -3.1519 0
M  V30 28 H -3.871 4.8512 0.4471 0
M  V30 29 H 2.7312 -2.9821 -1.6965 0
M  V30 30 H 3.6414 -2.0545 0.2464 0
M  V30 31 H 2.8407 -3.4051 1.0554 0
M  V30 32 H 0.1066 -5.2451 -1.839 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 10 14
M  V30 20 2 11 13
M  V30 21 1 15 16
M  V30 22 1 5 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 12 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 19 32
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>
3826

>  <SMILES>
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00465

$$$$
DB00582
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 F -2.4287 3.1582 0.6472 0
M  V30 2 C -2.9375 2.119 -0.0252 0
M  V30 3 C -2.1327 1.1489 -0.5945 0
M  V30 4 C -4.2956 1.9643 -0.1755 0
M  V30 5 N -2.6537 0.0965 -1.2765 0
M  V30 6 C -0.6155 1.2515 -0.5009 0 CFG=1
M  V30 7 N -4.8556 0.9319 -0.8398 0
M  V30 8 C -3.9976 0.0432 -1.3647 0
M  V30 9 C 0.0958 -0.1349 -0.2258 0 CFG=1
M  V30 10 C -0.1159 1.9253 -1.7914 0
M  V30 11 O -0.1103 -0.9607 -1.3769 0
M  V30 12 C 1.607 0.0948 -7.0E-4 0
M  V30 13 C -0.5213 -0.8417 1.0189 0
M  V30 14 C 2.598 -0.5053 -0.8007 0
M  V30 15 C 2.0486 0.9309 1.051 0
M  V30 16 N -0.0303 -2.1842 1.2687 0
M  V30 17 F 2.2791 -1.3154 -1.818 0
M  V30 18 C 3.956 -0.2905 -0.5744 0
M  V30 19 C 3.4103 1.1488 1.2787 0
M  V30 20 N -0.804 -3.2548 0.9975 0
M  V30 21 C 1.096 -2.5605 1.9336 0
M  V30 22 C 4.3504 0.5358 0.4631 0
M  V30 23 C -0.0444 -4.2518 1.4578 0
M  V30 24 N 1.1209 -3.8676 2.0561 0
M  V30 25 F 5.6536 0.7475 0.685 0
M  V30 26 H -4.9879 2.6859 0.2455 0
M  V30 27 H -0.3892 1.9255 0.3348 0
M  V30 28 H -4.4245 -0.7946 -1.9071 0
M  V30 29 H -0.3294 1.3174 -2.6777 0
M  V30 30 H -0.6037 2.8963 -1.9383 0
M  V30 31 H 0.962 2.1094 -1.7578 0
M  V30 32 H -1.0756 -1.0141 -1.5374 0
M  V30 33 H -1.6061 -0.9516 0.9111 0
M  V30 34 H -0.3554 -0.2663 1.9376 0
M  V30 35 H 1.3417 1.4281 1.7126 0
M  V30 36 H 4.6944 -0.7695 -1.2075 0
M  V30 37 H 3.7442 1.7937 2.0869 0
M  V30 38 H 1.8427 -1.8716 2.301 0
M  V30 39 H -0.3535 -5.2851 1.3673 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 7 8
M  V30 26 1 19 22
M  V30 27 1 23 24
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 8 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 15 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 21 38
M  V30 41 1 23 39
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>
71616

>  <SMILES>
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

>  <DRUGBANK_ID>
DB00582

$$$$
DB00783
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.4149 -4.4953 0.8817 0
M  V30 2 C 3.3427 -3.6943 0.6229 0
M  V30 3 C 3.5869 -2.4215 0.1279 0
M  V30 4 C 2.0442 -4.1284 0.8389 0
M  V30 5 C 2.5209 -1.5521 -0.1616 0
M  V30 6 C 0.977 -3.2692 0.5621 0
M  V30 7 C 1.1919 -1.9645 0.0806 0
M  V30 8 C 2.8593 -0.1739 -0.6764 0
M  V30 9 C 0.0215 -1.0458 -0.2644 0 CFG=2
M  V30 10 C 1.6641 0.5891 -1.2396 0
M  V30 11 C 0.4667 0.4478 -0.2978 0 CFG=1
M  V30 12 C -1.2454 -1.2357 0.6121 0
M  V30 13 C -0.7235 1.3039 -0.7299 0 CFG=1
M  V30 14 C -2.3858 -0.2587 0.2672 0
M  V30 15 C -1.9052 1.1974 0.2546 0 CFG=2
M  V30 16 C -0.5388 2.8091 -0.9017 0
M  V30 17 C -2.8739 2.1942 -0.4101 0 CFG=2
M  V30 18 C -1.5853 1.6431 1.7046 0
M  V30 19 C -1.97 3.3718 -0.824 0
M  V30 20 O -3.9169 2.6089 0.4502 0
M  V30 21 H 4.0889 -5.3422 1.227 0
M  V30 22 H 4.6144 -2.1049 -0.0343 0
M  V30 23 H 1.8377 -5.1249 1.2153 0
M  V30 24 H -0.0283 -3.6468 0.7257 0
M  V30 25 H 3.6272 -0.2468 -1.456 0
M  V30 26 H 3.2886 0.399 0.1555 0
M  V30 27 H -0.2677 -1.3288 -1.2885 0
M  V30 28 H 1.9456 1.6399 -1.3698 0
M  V30 29 H 1.4083 0.2015 -2.2341 0
M  V30 30 H 0.7963 0.7563 0.7026 0
M  V30 31 H -0.9803 -1.1422 1.6721 0
M  V30 32 H -1.644 -2.249 0.4865 0
M  V30 33 H -1.0501 0.924 -1.7125 0
M  V30 34 H -2.7851 -0.5289 -0.719 0
M  V30 35 H -3.2104 -0.3889 0.9784 0
M  V30 36 H -0.0658 3.0579 -1.857 0
M  V30 37 H 0.0818 3.2319 -0.104 0
M  V30 38 H -3.33 1.7506 -1.3041 0
M  V30 39 H -1.2662 2.6886 1.7604 0
M  V30 40 H -2.4711 1.5431 2.3428 0
M  V30 41 H -0.7958 1.0449 2.1668 0
M  V30 42 H -2.0235 4.203 -0.112 0
M  V30 43 H -2.2878 3.765 -1.7962 0
M  V30 44 H -4.4203 3.3004 -0.0123 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 24 1 1 21
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 6 24
M  V30 28 1 8 25
M  V30 29 1 8 26
M  V30 30 1 9 27
M  V30 31 1 10 28
M  V30 32 1 10 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 16 36
M  V30 40 1 16 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 18 40
M  V30 44 1 18 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5757

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

>  <DRUGBANK_ID>
DB00783

$$$$
DB00185
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 S -2.5381 1.8007 -0.2454 0
M  V30 2 C -2.2158 0.9687 1.3197 0 CFG=1
M  V30 3 C -1.6108 0.5623 -1.1552 0
M  V30 4 O -1.2146 -0.0425 1.1471 0
M  V30 5 C -1.7871 1.9526 2.3955 0
M  V30 6 C -0.5703 0.0589 -0.1455 0 CFG=1
M  V30 7 C -0.0582 -1.3621 -0.5157 0 CFG=2
M  V30 8 C 0.6809 0.9931 -0.0625 0
M  V30 9 C 0.9411 -1.8264 0.5631 0
M  V30 10 C 0.722 -1.2988 -1.8394 0
M  V30 11 N 1.9536 0.2712 -0.3365 0 CFG=1
M  V30 12 C 2.0945 -0.8169 0.6558 0
M  V30 13 C 1.8921 -0.3134 -1.6921 0
M  V30 14 H -3.1305 0.4617 1.6432 0
M  V30 15 H -1.1738 0.9776 -2.0674 0
M  V30 16 H -2.3095 -0.2336 -1.4332 0
M  V30 17 H -2.575 2.6819 2.611 0
M  V30 18 H -0.8775 2.4956 2.1193 0
M  V30 19 H -1.5557 1.4167 3.3229 0
M  V30 20 H -0.8858 -2.078 -0.5767 0
M  V30 21 H 0.7588 1.4564 0.9273 0
M  V30 22 H 0.6036 1.8235 -0.7754 0
M  V30 23 H 1.3343 -2.8171 0.3043 0
M  V30 24 H 0.4474 -1.9262 1.5364 0
M  V30 25 H 0.0699 -0.9939 -2.665 0
M  V30 26 H 1.107 -2.2942 -2.0923 0
M  V30 27 H 3.0528 -1.3299 0.5073 0
M  V30 28 H 2.1423 -0.393 1.6669 0
M  V30 29 H 1.8009 0.4878 -2.4361 0
M  V30 30 H 2.8383 -0.8196 -1.9204 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 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 9 12
M  V30 12 1 10 13
M  V30 13 1 4 6
M  V30 14 1 11 12
M  V30 15 1 11 13
M  V30 16 1 2 14
M  V30 17 1 3 15
M  V30 18 1 3 16
M  V30 19 1 5 17
M  V30 20 1 5 18
M  V30 21 1 5 19
M  V30 22 1 7 20
M  V30 23 1 8 21
M  V30 24 1 8 22
M  V30 25 1 9 23
M  V30 26 1 9 24
M  V30 27 1 10 25
M  V30 28 1 10 26
M  V30 29 1 12 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
25137844

>  <SMILES>
CC1O[C@@]2(CS1)CN1CCC2CC1

>  <DRUGBANK_ID>
DB00185

$$$$
DB00605
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 -0.3255 -5.9541 1.2212 0 CFG=1
M  V30 2 O -1.582 -6.5156 0.622 0
M  V30 3 C -0.0442 -4.3699 0.3963 0
M  V30 4 C -0.7607 -5.2856 2.8477 0
M  V30 5 C -0.979 -3.8552 -0.5082 0
M  V30 6 C 1.132 -3.6559 0.6519 0
M  V30 7 C -0.7486 -2.6308 -1.1409 0
M  V30 8 C 1.3626 -2.4308 0.0202 0
M  V30 9 C 0.4206 -1.9126 -0.8744 0
M  V30 10 C 0.6657 -0.6319 -1.5366 0
M  V30 11 C 0.3273 0.5901 -1.0873 0
M  V30 12 C -0.3732 0.9622 0.1541 0
M  V30 13 C 0.6225 1.8414 -1.8029 0
M  V30 14 C -0.46 2.3683 0.1346 0
M  V30 15 C -0.9027 0.2348 1.2117 0
M  V30 16 C 0.1657 2.894 -1.0905 0
M  V30 17 C 1.3419 1.8749 -3.1106 0
M  V30 18 C -1.0696 3.0589 1.1733 0
M  V30 19 C -1.5186 0.9268 2.2584 0
M  V30 20 C 0.2118 4.3522 -1.4087 0
M  V30 21 C -1.5943 2.3215 2.2301 0
M  V30 22 C 1.3119 5.0597 -0.6458 0
M  V30 23 F -2.189 2.9638 3.2446 0
M  V30 24 O 2.3248 4.5819 -0.1638 0
M  V30 25 O 1.0937 6.3907 -0.5701 0
M  V30 26 H 0.1081 -4.792 3.2893 0
M  V30 27 H -1.5887 -4.5784 2.7538 0
M  V30 28 H -1.0662 -6.1146 3.4909 0
M  V30 29 H -1.8923 -4.4053 -0.7275 0
M  V30 30 H 1.8803 -4.045 1.3379 0
M  V30 31 H -1.4874 -2.2429 -1.8389 0
M  V30 32 H 2.2789 -1.8824 0.2295 0
M  V30 33 H 1.1855 -0.7427 -2.4853 0
M  V30 34 H -0.8541 -0.846 1.2469 0
M  V30 35 H 1.5112 2.8944 -3.4679 0
M  V30 36 H 0.7668 1.3492 -3.8799 0
M  V30 37 H 2.3249 1.4001 -3.0224 0
M  V30 38 H -1.1473 4.1389 1.1861 0
M  V30 39 H -1.9431 0.3879 3.1001 0
M  V30 40 H 0.3856 4.5255 -2.4753 0
M  V30 41 H -0.7512 4.8148 -1.1631 0
M  V30 42 H 1.8747 6.7268 -0.081 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 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 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 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 8 9
M  V30 26 1 14 16
M  V30 27 1 19 21
M  V30 28 1 4 26
M  V30 29 1 4 27
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 10 33
M  V30 36 1 15 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 20 41
M  V30 44 1 25 42
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>
1548887

>  <SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O

>  <DRUGBANK_ID>
DB00605

$$$$
DB00281
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3984 1.2429 -0.5436 0
M  V30 2 C 0.8963 0.3731 0.1651 0
M  V30 3 N -0.2898 0.5113 0.8709 0
M  V30 4 C 1.569 -0.9936 0.373 0
M  V30 5 C -1.0687 1.685 0.8755 0
M  V30 6 N 1.3691 -1.8744 -0.8032 0
M  V30 7 C -1.3154 2.312 2.1156 0
M  V30 8 C -1.6509 2.1866 -0.3055 0
M  V30 9 C 0.0157 -2.4553 -0.8074 0
M  V30 10 C 2.403 -2.9235 -0.8497 0
M  V30 11 C -2.1145 3.4641 2.1538 0
M  V30 12 C -0.7256 1.7919 3.3982 0
M  V30 13 C -2.4277 3.3546 -0.2343 0
M  V30 14 C -1.4616 1.546 -1.6535 0
M  V30 15 C -0.4016 -2.9351 -2.1946 0
M  V30 16 C 3.7435 -2.3893 -1.3466 0
M  V30 17 C -2.6607 3.9863 0.9848 0
M  V30 18 H -0.5518 -0.2081 1.5299 0
M  V30 19 H 2.6282 -0.7635 0.5332 0
M  V30 20 H 1.2138 -1.4729 1.2936 0
M  V30 21 H -0.0658 -3.2737 -0.0811 0
M  V30 22 H -0.7256 -1.7055 -0.5132 0
M  V30 23 H 2.5247 -3.4016 0.1305 0
M  V30 24 H 2.116 -3.718 -1.5466 0
M  V30 25 H -2.3081 3.9711 3.0966 0
M  V30 26 H 0.3649 1.734 3.3211 0
M  V30 27 H -0.9588 2.4472 4.2443 0
M  V30 28 H -1.1294 0.8002 3.6263 0
M  V30 29 H -2.8629 3.7765 -1.1381 0
M  V30 30 H -1.4 0.4568 -1.5765 0
M  V30 31 H -0.5593 1.9324 -2.1359 0
M  V30 32 H -2.315 1.7591 -2.3073 0
M  V30 33 H -1.4486 -3.2563 -2.1765 0
M  V30 34 H 0.1943 -3.7844 -2.5393 0
M  V30 35 H -0.3132 -2.1292 -2.9311 0
M  V30 36 H 4.4499 -3.2171 -1.4698 0
M  V30 37 H 4.1937 -1.6775 -0.6492 0
M  V30 38 H 3.6335 -1.8971 -2.3189 0
M  V30 39 H -3.2679 4.8871 1.0221 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 17
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 4 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 14 30
M  V30 31 1 14 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3676

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

>  <DRUGBANK_ID>
DB00281

$$$$
DB00393
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 -5.0777 0.792 -1.1883 0
M  V30 2 N -4.2192 0.2062 -0.5111 0 CHG=1
M  V30 3 O -4.4518 -0.736 0.2585 0 CHG=-1
M  V30 4 C -2.8356 0.6715 -0.626 0
M  V30 5 C -1.7858 -0.179 -0.2583 0
M  V30 6 C -2.5829 1.9635 -1.1023 0
M  V30 7 C -0.4574 0.2651 -0.3667 0
M  V30 8 C -1.2662 2.4092 -1.2031 0
M  V30 9 C -0.2127 1.5695 -0.8352 0
M  V30 10 C 0.6944 -0.6607 0.0445 0 CFG=2
M  V30 11 C 1.3655 -0.1458 1.312 0
M  V30 12 C 1.6767 -0.8707 -1.1065 0
M  V30 13 C 2.683 0.1503 1.3523 0
M  V30 14 C 0.4743 -0.037 2.4838 0
M  V30 15 C 2.9834 -0.5387 -0.9852 0
M  V30 16 C 1.1335 -1.4124 -2.3743 0
M  V30 17 N 3.4509 -0.016 0.2113 0
M  V30 18 C 3.4215 0.6098 2.5828 0
M  V30 19 O -0.2329 -0.9513 2.8754 0
M  V30 20 O 0.5126 1.2262 2.9752 0
M  V30 21 C 4.0197 -0.734 -2.0638 0
M  V30 22 O 1.4737 -1.0447 -3.4885 0
M  V30 23 O 0.2188 -2.3758 -2.1055 0
M  V30 24 C -0.3857 1.5044 4.0642 0
M  V30 25 C -0.3516 -3.0214 -3.2585 0
M  V30 26 C -0.6723 3.0005 4.0365 0
M  V30 27 C 0.27 1.1022 5.3798 0
M  V30 28 C -1.4315 -2.1659 -3.9217 0
M  V30 29 O -2.5867 -2.1172 -3.0764 0
M  V30 30 C -3.6703 -1.454 -3.7173 0
M  V30 31 H -1.9946 -1.1858 0.1028 0
M  V30 32 H -3.3947 2.628 -1.3901 0
M  V30 33 H -1.0568 3.4125 -1.5677 0
M  V30 34 H 0.8086 1.9406 -0.9175 0
M  V30 35 H 0.284 -1.6501 0.294 0
M  V30 36 H 4.4394 0.2162 0.2703 0
M  V30 37 H 4.3883 0.0994 2.6593 0
M  V30 38 H 2.885 0.3938 3.5108 0
M  V30 39 H 3.6072 1.6873 2.5294 0
M  V30 40 H 4.998 -0.9583 -1.6232 0
M  V30 41 H 3.7878 -1.5736 -2.725 0
M  V30 42 H 4.1186 0.1773 -2.6617 0
M  V30 43 H -1.3328 0.9678 3.9293 0
M  V30 44 H -0.7864 -3.961 -2.9014 0
M  V30 45 H 0.4415 -3.2745 -3.9717 0
M  V30 46 H -1.3536 3.2906 4.8421 0
M  V30 47 H -1.1235 3.2832 3.079 0
M  V30 48 H 0.2524 3.5806 4.1312 0
M  V30 49 H -0.3715 1.3443 6.2326 0
M  V30 50 H 0.4777 0.0274 5.3988 0
M  V30 51 H 1.2326 1.6095 5.5085 0
M  V30 52 H -1.083 -1.143 -4.0954 0
M  V30 53 H -1.7079 -2.6232 -4.8784 0
M  V30 54 H -4.5346 -1.4813 -3.0491 0
M  V30 55 H -3.9378 -1.9635 -4.648 0
M  V30 56 H -3.4118 -0.4101 -3.9188 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 8 9
M  V30 31 1 15 17
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 8 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 21 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 24 43
M  V30 45 1 25 44
M  V30 46 1 25 45
M  V30 47 1 26 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 27 51
M  V30 53 1 28 52
M  V30 54 1 28 53
M  V30 55 1 30 54
M  V30 56 1 30 55
M  V30 57 1 30 56
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>
4497

>  <SMILES>
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C

>  <DRUGBANK_ID>
DB00393

$$$$
DB00852
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 2.0994 1.0104 0.8549 0
M  V30 2 C 1.1054 0.5412 -0.0657 0 CFG=1
M  V30 3 C 0.5503 -0.7824 0.4287 0
M  V30 4 C 0.036 1.6599 -0.3179 0 CFG=1
M  V30 5 C 0.1732 -1.7773 -0.4877 0
M  V30 6 C 0.3921 -1.0458 1.7985 0
M  V30 7 N -0.9896 1.3681 -1.3366 0
M  V30 8 C -0.7017 2.0626 0.9669 0
M  V30 9 C -0.3555 -2.9927 -0.0475 0
M  V30 10 C -0.1363 -2.2609 2.2385 0
M  V30 11 C -0.4605 1.3232 -2.6896 0
M  V30 12 C -0.512 -3.2331 1.3152 0
M  V30 13 H 2.5204 1.7854 0.4475 0
M  V30 14 H 1.6502 0.3497 -0.9982 0
M  V30 15 H 0.5815 2.5616 -0.63 0
M  V30 16 H 0.2931 -1.6156 -1.556 0
M  V30 17 H 0.6875 -0.2994 2.5337 0
M  V30 18 H -1.4513 0.4859 -1.1077 0
M  V30 19 H -1.3515 1.2622 1.3362 0
M  V30 20 H 0.0028 2.3267 1.7623 0
M  V30 21 H -1.3332 2.9413 0.7894 0
M  V30 22 H -0.6421 -3.7537 -0.7686 0
M  V30 23 H -0.2502 -2.4471 3.3031 0
M  V30 24 H -1.2834 1.1655 -3.3938 0
M  V30 25 H 0.0206 2.2692 -2.958 0
M  V30 26 H 0.2539 0.5079 -2.83 0
M  V30 27 H -0.9212 -4.1793 1.6584 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 10 12
M  V30 13 1 1 13
M  V30 14 1 2 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
7028

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

>  <DRUGBANK_ID>
DB00852

$$$$
DB00835
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 Br 6.3269 0.8791 -1.1989 0
M  V30 2 C 4.4882 0.6229 -0.8412 0
M  V30 3 C 4.0756 0.277 0.4434 0
M  V30 4 C 3.5563 0.7805 -1.8636 0
M  V30 5 C 2.7169 0.088 0.7084 0
M  V30 6 C 2.1984 0.5906 -1.5979 0
M  V30 7 C 1.7606 0.2454 -0.3083 0
M  V30 8 C 0.2781 0.0256 -0.0031 0 CFG=1
M  V30 9 C -0.5605 1.2637 -0.3149 0
M  V30 10 C -0.2303 -1.2534 -0.7079 0
M  V30 11 N -1.0999 1.3843 -1.5576 0
M  V30 12 C -0.7157 2.2535 0.6566 0
M  V30 13 C -1.635 -1.6891 -0.2593 0
M  V30 14 C -1.815 2.4997 -1.8227 0
M  V30 15 C -1.4585 3.3911 0.3526 0
M  V30 16 N -1.7531 -1.9436 1.1896 0
M  V30 17 C -2.0213 3.5192 -0.9102 0
M  V30 18 C -1.0215 -3.1466 1.5936 0
M  V30 19 C -3.1662 -2.0807 1.5553 0
M  V30 20 H 4.8001 0.1514 1.2434 0
M  V30 21 H 3.8713 1.0515 -2.8675 0
M  V30 22 H 2.4098 -0.1858 1.7157 0
M  V30 23 H 1.4774 0.7203 -2.404 0
M  V30 24 H 0.192 -0.148 1.0783 0
M  V30 25 H -0.2492 -1.1103 -1.7966 0
M  V30 26 H 0.4773 -2.0748 -0.538 0
M  V30 27 H -0.2641 2.1437 1.6375 0
M  V30 28 H -2.3426 -0.9016 -0.5471 0
M  V30 29 H -1.9285 -2.5817 -0.8277 0
M  V30 30 H -2.231 2.5543 -2.8244 0
M  V30 31 H -1.5925 4.1715 1.096 0
M  V30 32 H -2.6035 4.3933 -1.1783 0
M  V30 33 H 0.0544 -3.0286 1.4332 0
M  V30 34 H -1.3595 -4.0381 1.0533 0
M  V30 35 H -1.1474 -3.3292 2.6671 0
M  V30 36 H -3.6476 -2.9194 1.0393 0
M  V30 37 H -3.7172 -1.1641 1.3159 0
M  V30 38 H -3.2718 -2.2324 2.6355 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 6 7
M  V30 20 1 15 17
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6834

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

>  <DRUGBANK_ID>
DB00835

$$$$
DB00631
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 Cl -1.3024 5.2991 0.2441 0
M  V30 2 C -0.1878 4.0359 0.5491 0
M  V30 3 N 1.021 4.4271 0.9985 0
M  V30 4 N -0.652 2.7915 0.3107 0
M  V30 5 C 1.9363 3.4679 1.2567 0
M  V30 6 C 0.298 1.8834 0.5831 0
M  V30 7 N 3.1754 3.8516 1.7153 0
M  V30 8 C 1.5817 2.1232 1.0461 0
M  V30 9 N 0.2144 0.5238 0.4599 0
M  V30 10 N 2.2695 0.9382 1.2101 0
M  V30 11 C 1.4173 2.0E-4 0.8497 0
M  V30 12 C -0.9478 -0.192 -0.0187 0 CFG=2
M  V30 13 O -0.9549 -1.5198 0.5627 0
M  V30 14 C -1.0154 -0.3429 -1.5383 0 CFG=1
M  V30 15 C -1.3502 -2.4269 -0.4844 0 CFG=1
M  V30 16 F -0.0315 0.3478 -2.1702 0
M  V30 17 C -0.8031 -1.8283 -1.7674 0 CFG=1
M  V30 18 C -0.7939 -3.8143 -0.1826 0
M  V30 19 O -1.5059 -2.2881 -2.9137 0
M  V30 20 O -1.3638 -4.31 1.0261 0
M  V30 21 H 3.8712 3.145 1.908 0
M  V30 22 H 3.3609 4.8344 1.8381 0
M  V30 23 H 1.6201 -1.0632 0.8558 0
M  V30 24 H -1.8387 0.3221 0.3601 0
M  V30 25 H -1.976 0.0033 -1.9342 0
M  V30 26 H -2.4473 -2.467 -0.4917 0
M  V30 27 H 0.2666 -2.0293 -1.8998 0
M  V30 28 H -1.0297 -4.5195 -0.9846 0
M  V30 29 H 0.2916 -3.7848 -0.0438 0
M  V30 30 H -1.0896 -3.1132 -3.2212 0
M  V30 31 H -1.2444 -3.6115 1.6978 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 6 8
M  V30 21 2 10 11
M  V30 22 1 15 17
M  V30 23 1 7 21
M  V30 24 1 7 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 29 1 17 27
M  V30 30 1 18 28
M  V30 31 1 18 29
M  V30 32 1 19 30
M  V30 33 1 20 31
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>
119182

>  <SMILES>
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12

>  <DRUGBANK_ID>
DB00631

$$$$
DB00723
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 -1.1676 1.3234 -1.4792 0
M  V30 2 C -0.8006 0.0745 -1.0481 0
M  V30 3 C -1.553 1.4601 -2.8414 0
M  V30 4 C -0.4089 -0.0182 0.301 0
M  V30 5 C -0.7931 -1.0714 -1.8493 0
M  V30 6 C -0.0116 -1.2706 0.8066 0
M  V30 7 C -0.3888 1.2214 1.1816 0 CFG=1
M  V30 8 C -0.3959 -2.308 -1.3261 0
M  V30 9 C -0.0027 -2.4132 0.0044 0
M  V30 10 O -0.4415 0.8486 2.5698 0
M  V30 11 C 0.8723 2.1063 0.9246 0 CFG=2
M  V30 12 O 0.4104 -3.5537 0.6346 0
M  V30 13 N 2.1033 1.5018 1.4779 0
M  V30 14 C 0.7142 3.4869 1.5656 0
M  V30 15 C 0.4135 -4.7499 -0.1333 0
M  V30 16 H -0.7281 1.2011 -3.513 0
M  V30 17 H -1.8033 2.5115 -3.013 0
M  V30 18 H -2.4462 0.866 -3.0602 0
M  V30 19 H -1.0902 -1.0413 -2.8923 0
M  V30 20 H 0.2955 -1.3616 1.8472 0
M  V30 21 H -1.3034 1.7963 0.9897 0
M  V30 22 H -0.4054 -3.1672 -1.9881 0
M  V30 23 H -0.6467 1.6572 3.0674 0
M  V30 24 H 1.018 2.2545 -0.1514 0
M  V30 25 H 2.2905 0.6448 0.9527 0
M  V30 26 H 1.8743 1.1586 2.4156 0
M  V30 27 H -0.1825 3.9875 1.1851 0
M  V30 28 H 0.6326 3.4298 2.6563 0
M  V30 29 H 1.5729 4.1259 1.3295 0
M  V30 30 H -0.5949 -5.0005 -0.4787 0
M  V30 31 H 0.7545 -5.5627 0.515 0
M  V30 32 H 1.1128 -4.6778 -0.9726 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 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 8 9
M  V30 16 1 3 16
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6082

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

>  <DRUGBANK_ID>
DB00723

$$$$
DB00657
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 N -1.4206 0.9469 -0.7101 0
M  V30 2 C -0.6901 -0.0902 0.0431 0 CFG=2
M  V30 3 C -2.4385 0.4794 -1.6397 0
M  V30 4 C 0.5424 0.5266 0.8673 0
M  V30 5 C 0.0557 -1.1188 -0.8798 0 CFG=2
M  V30 6 C -1.7102 -0.8425 0.9348 0
M  V30 7 C 1.7572 -0.2959 0.3036 0 CFG=1
M  V30 8 C 0.7461 2.047 0.6765 0
M  V30 9 C 0.4611 0.31 2.397 0
M  V30 10 C 1.1427 -1.6749 0.0457 0
M  V30 11 C 0.9252 -0.4119 -1.9441 0
M  V30 12 C 2.1178 0.1077 -1.136 0
M  V30 13 H -1.844 1.6066 -0.0577 0
M  V30 14 H -2.048 -0.2459 -2.3584 0
M  V30 15 H -3.3016 0.048 -1.1251 0
M  V30 16 H -2.8053 1.3335 -2.2185 0
M  V30 17 H -0.5994 -1.8807 -1.3107 0
M  V30 18 H -2.2562 -0.1496 1.5854 0
M  V30 19 H -2.449 -1.3839 0.3336 0
M  V30 20 H -1.246 -1.599 1.5728 0
M  V30 21 H 2.6266 -0.3058 0.9664 0
M  V30 22 H 1.7027 2.3674 1.1056 0
M  V30 23 H -0.0456 2.6137 1.1805 0
M  V30 24 H 0.7413 2.3545 -0.373 0
M  V30 25 H -0.4248 0.796 2.8199 0
M  V30 26 H 1.3375 0.7425 2.895 0
M  V30 27 H 0.4398 -0.7463 2.6782 0
M  V30 28 H 0.7655 -2.1717 0.9416 0
M  V30 29 H 1.8278 -2.3614 -0.4651 0
M  V30 30 H 0.4094 0.3908 -2.4769 0
M  V30 31 H 1.2715 -1.1329 -2.694 0
M  V30 32 H 2.2933 1.176 -1.2766 0
M  V30 33 H 3.0319 -0.4081 -1.4552 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 4 7
M  V30 7 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 7 12
M  V30 12 1 7 10
M  V30 13 1 11 12
M  V30 14 1 1 13
M  V30 15 1 3 14
M  V30 16 1 3 15
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 12 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4032

>  <SMILES>
CNC1(C)C2CCC(C2)C1(C)C

>  <DRUGBANK_ID>
DB00657

$$$$
DB00340
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.5932 0.4858 -2.7554 0
M  V30 2 C -1.7182 -1.0514 -2.9702 0
M  V30 3 C -1.2961 1.5528 -2.16 0
M  V30 4 C -0.5362 -1.3466 -2.2739 0
M  V30 5 C -2.2385 -1.9817 -3.8802 0
M  V30 6 C -0.1407 1.0572 -1.5364 0
M  V30 7 C -1.4393 2.9322 -2.3658 0
M  V30 8 C 0.1126 -2.5719 -2.5181 0
M  V30 9 C 0.0119 -0.4172 -1.1979 0
M  V30 10 C -1.5842 -3.1913 -4.1146 0
M  V30 11 C 0.8751 1.9621 -1.1738 0
M  V30 12 C -0.4318 3.8179 -1.9845 0
M  V30 13 C -0.406 -3.4843 -3.4363 0
M  V30 14 C -0.6511 -0.7814 0.1591 0
M  V30 15 C 0.7298 3.3313 -1.3964 0
M  V30 16 C -0.0419 -0.1195 1.4152 0 CFG=2
M  V30 17 C 1.4136 -0.5637 1.662 0
M  V30 18 C -0.9016 -0.4609 2.6449 0
M  V30 19 N 2.0094 -0.0326 2.8956 0
M  V30 20 C -0.2814 0.0975 3.9216 0
M  V30 21 C 1.1771 -0.3378 4.0654 0
M  V30 22 C 2.3223 1.3911 2.7958 0
M  V30 23 H -3.1556 -1.7648 -4.4234 0
M  V30 24 H -2.3339 3.3262 -2.8434 0
M  V30 25 H 1.0242 -2.8271 -1.9816 0
M  V30 26 H 1.0883 -0.6235 -1.1409 0
M  V30 27 H -1.9948 -3.9013 -4.8276 0
M  V30 28 H 1.7876 1.605 -0.7018 0
M  V30 29 H -0.5516 4.8842 -2.1576 0
M  V30 30 H 0.1051 -4.4266 -3.6154 0
M  V30 31 H -0.6112 -1.8712 0.2969 0
M  V30 32 H -1.7197 -0.5287 0.121 0
M  V30 33 H 1.5215 4.0172 -1.1058 0
M  V30 34 H -0.0746 0.9682 1.2873 0
M  V30 35 H 2.0538 -0.2931 0.8159 0
M  V30 36 H 1.4514 -1.6602 1.7114 0
M  V30 37 H -1.9135 -0.0566 2.5238 0
M  V30 38 H -1.0025 -1.5497 2.74 0
M  V30 39 H -0.8545 -0.2506 4.7886 0
M  V30 40 H -0.352 1.1916 3.9177 0
M  V30 41 H 1.6106 0.11 4.9681 0
M  V30 42 H 1.2075 -1.422 4.2346 0
M  V30 43 H 1.4394 2.0227 2.657 0
M  V30 44 H 2.8432 1.7306 3.6981 0
M  V30 45 H 3.0047 1.5739 1.9582 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 6 9
M  V30 23 1 10 13
M  V30 24 1 12 15
M  V30 25 1 20 21
M  V30 26 1 5 23
M  V30 27 1 7 24
M  V30 28 1 8 25
M  V30 29 1 9 26
M  V30 30 1 10 27
M  V30 31 1 11 28
M  V30 32 1 12 29
M  V30 33 1 13 30
M  V30 34 1 14 31
M  V30 35 1 14 32
M  V30 36 1 15 33
M  V30 37 1 16 34
M  V30 38 1 17 35
M  V30 39 1 17 36
M  V30 40 1 18 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 21 42
M  V30 46 1 22 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4167

>  <SMILES>
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

>  <DRUGBANK_ID>
DB00340

$$$$
DB00476
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0448 -2.2514 -1.6882 0
M  V30 2 C 0.9355 -0.5413 -1.5899 0
M  V30 3 C 2.4854 -2.1733 -2.6037 0
M  V30 4 C 1.9935 0.0658 -2.2427 0
M  V30 5 C -0.2125 0.0993 -0.8449 0 CFG=1
M  V30 6 C 2.8858 -0.8761 -2.8293 0
M  V30 7 O 0.3878 0.9841 0.1261 0
M  V30 8 C -1.0963 0.9516 -1.7726 0
M  V30 9 C 0.0523 0.6313 1.4128 0
M  V30 10 C -1.8866 0.1017 -2.7711 0
M  V30 11 C 1.0063 0.0033 2.2439 0
M  V30 12 C -1.2192 0.9629 1.8889 0
M  V30 13 N -2.7458 0.8932 -3.6553 0
M  V30 14 C 0.6275 -0.3348 3.5651 0
M  V30 15 C 2.3164 -0.3057 1.8219 0
M  V30 16 C -1.5792 0.6285 3.1899 0
M  V30 17 C -3.9359 1.4033 -2.9915 0
M  V30 18 C -0.6648 -0.0217 4.019 0
M  V30 19 C 1.55 -0.9752 4.4093 0
M  V30 20 C 3.2215 -0.9417 2.6729 0
M  V30 21 C 2.8374 -1.2781 3.9656 0
M  V30 22 H 2.9713 -3.0826 -2.9296 0
M  V30 23 H 2.1224 1.141 -2.2886 0
M  V30 24 H -0.8339 -0.6694 -0.3628 0
M  V30 25 H 3.7779 -0.6154 -3.3853 0
M  V30 26 H -1.7844 1.536 -1.1509 0
M  V30 27 H -0.4863 1.6928 -2.306 0
M  V30 28 H -2.4795 -0.6585 -2.2482 0
M  V30 29 H -1.1889 -0.4437 -3.4156 0
M  V30 30 H -1.9267 1.4866 1.254 0
M  V30 31 H -2.2161 1.6661 -4.0575 0
M  V30 32 H 2.6419 -0.0467 0.8171 0
M  V30 33 H -2.5686 0.8787 3.5638 0
M  V30 34 H -3.6933 2.1332 -2.2138 0
M  V30 35 H -4.5249 0.5922 -2.5515 0
M  V30 36 H -4.5718 1.9055 -3.7274 0
M  V30 37 H -0.9654 -0.2743 5.0338 0
M  V30 38 H 1.2711 -1.2423 5.4264 0
M  V30 39 H 4.224 -1.1717 2.3223 0
M  V30 40 H 3.5395 -1.7734 4.6309 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 1 4 6
M  V30 22 2 16 18
M  V30 23 2 20 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 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>
60835

>  <SMILES>
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

>  <DRUGBANK_ID>
DB00476

$$$$
DB00505
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1767 0.9413 -1.4122 0
M  V30 2 C 1.0681 -0.1254 -0.4615 0 CFG=1
M  V30 3 C 0.7502 -1.4475 -1.1736 0
M  V30 4 C 2.4053 -0.2054 0.3709 0
M  V30 5 C -0.1428 0.2632 0.4385 0
M  V30 6 C 0.5125 -1.5014 -2.5591 0
M  V30 7 C 0.6524 -2.6477 -0.4432 0
M  V30 8 C 2.7697 1.1312 1.0596 0
M  V30 9 C 3.6135 -0.6707 -0.4812 0
M  V30 10 C -1.4481 0.3858 -0.3621 0
M  V30 11 C 0.1969 -2.7079 -3.1886 0
M  V30 12 C 0.3373 -3.8525 -1.0752 0
M  V30 13 C 4.0618 1.0348 1.8708 0
M  V30 14 C 4.8945 -0.7763 0.3443 0
M  V30 15 N -2.676 0.8912 0.4749 0 CHG=1
M  V30 16 C 0.1096 -3.8819 -2.4471 0
M  V30 17 C 5.2285 0.543 1.0262 0
M  V30 18 C -2.412 2.3038 1.0662 0
M  V30 19 C -2.957 -0.0428 1.6809 0
M  V30 20 C -3.8756 0.9137 -0.516 0
M  V30 21 C -2.0767 3.3677 0.0344 0
M  V30 22 C -3.2419 -1.4877 1.3058 0
M  V30 23 C -5.1864 1.3809 0.0948 0
M  V30 24 H 1.9751 0.7806 -1.9478 0
M  V30 25 H 2.2668 -0.9481 1.1689 0
M  V30 26 H 0.0614 1.2342 0.8946 0
M  V30 27 H -0.2516 -0.4667 1.2471 0
M  V30 28 H 0.5671 -0.6065 -3.1758 0
M  V30 29 H 0.832 -2.6674 0.6297 0
M  V30 30 H 2.876 1.9248 0.31 0
M  V30 31 H 1.9757 1.4412 1.7459 0
M  V30 32 H 3.4184 -1.6511 -0.928 0
M  V30 33 H 3.7893 0.0266 -1.3085 0
M  V30 34 H -1.3395 1.0799 -1.2014 0
M  V30 35 H -1.7489 -0.5781 -0.7823 0
M  V30 36 H 0.027 -2.7334 -4.263 0
M  V30 37 H 0.2808 -4.7734 -0.4985 0
M  V30 38 H 3.9093 0.3525 2.7163 0
M  V30 39 H 4.3029 2.0164 2.2945 0
M  V30 40 H 4.7794 -1.5635 1.0996 0
M  V30 41 H 5.7257 -1.0751 -0.3041 0
M  V30 42 H -0.1252 -4.822 -2.9411 0
M  V30 43 H 6.1163 0.4201 1.6565 0
M  V30 44 H 5.4755 1.2961 0.268 0
M  V30 45 H -1.5976 2.2095 1.7916 0
M  V30 46 H -3.304 2.5921 1.6319 0
M  V30 47 H -3.8038 0.3798 2.2317 0
M  V30 48 H -2.0879 0.0108 2.3448 0
M  V30 49 H -3.5965 1.5611 -1.3536 0
M  V30 50 H -3.9863 -0.0983 -0.9186 0
M  V30 51 H -1.9236 4.3263 0.5424 0
M  V30 52 H -2.883 3.5161 -0.688 0
M  V30 53 H -1.1533 3.1453 -0.506 0
M  V30 54 H -2.3997 -1.9586 0.7933 0
M  V30 55 H -3.4239 -2.0673 2.2175 0
M  V30 56 H -4.1345 -1.587 0.6831 0
M  V30 57 H -5.9701 1.3544 -0.6703 0
M  V30 58 H -5.1322 2.4105 0.4572 0
M  V30 59 H -5.5182 0.7354 0.9117 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 12 16
M  V30 24 1 14 17
M  V30 25 1 1 24
M  V30 26 1 4 25
M  V30 27 1 5 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 8 31
M  V30 33 1 9 32
M  V30 34 1 9 33
M  V30 35 1 10 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 12 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 14 41
M  V30 43 1 16 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 21 51
M  V30 53 1 21 52
M  V30 54 1 21 53
M  V30 55 1 22 54
M  V30 56 1 22 55
M  V30 57 1 22 56
M  V30 58 1 23 57
M  V30 59 1 23 58
M  V30 60 1 23 59
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>
20299

>  <SMILES>
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00505

$$$$
DB00708
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 -1.0395 5.2861 4.163 0
M  V30 2 C -1.6009 3.672 4.2898 0
M  V30 3 C -2.3132 5.872 5.1415 0
M  V30 4 C -2.7377 3.5901 5.0697 0
M  V30 5 C -0.8672 2.5559 3.5987 0
M  V30 6 C -3.1499 4.8623 5.5606 0
M  V30 7 C -1.3569 2.373 2.1508 0
M  V30 8 N -0.789 1.1857 1.4756 0
M  V30 9 C 0.6487 1.3305 1.2244 0
M  V30 10 C -1.5201 0.9271 0.2272 0
M  V30 11 C 1.2378 0.1005 0.5278 0
M  V30 12 C -1.0051 -0.3365 -0.4604 0
M  V30 13 C 0.5181 -0.2812 -0.7936 0
M  V30 14 N 1.069 -1.6114 -1.2932 0
M  V30 15 C 0.7641 0.8179 -1.8825 0
M  V30 16 C 0.1692 -2.6922 -1.4663 0
M  V30 17 C 2.4255 -1.76 -1.6202 0
M  V30 18 O -0.0027 0.5395 -3.0637 0
M  V30 19 C -0.5306 -2.8333 -2.6674 0
M  V30 20 C -0.0048 -3.6216 -0.4364 0
M  V30 21 O 3.2473 -0.8504 -1.4841 0
M  V30 22 C 2.8675 -3.1201 -2.1604 0
M  V30 23 C 0.2791 1.4698 -4.1009 0
M  V30 24 C -1.4064 -3.9055 -2.8373 0
M  V30 25 C -0.8815 -4.6925 -0.6106 0
M  V30 26 C 4.3479 -3.1545 -2.5071 0
M  V30 27 C -1.5807 -4.8341 -1.8101 0
M  V30 28 H -2.386 6.9278 5.3637 0
M  V30 29 H -3.2514 2.659 5.2787 0
M  V30 30 H -1.0259 1.6258 4.1599 0
M  V30 31 H 0.2097 2.7578 3.6263 0
M  V30 32 H -4.0153 5.028 6.1905 0
M  V30 33 H -2.4499 2.265 2.1862 0
M  V30 34 H -1.1559 3.2799 1.5646 0
M  V30 35 H 0.8568 2.2342 0.6389 0
M  V30 36 H 1.1857 1.4415 2.1728 0
M  V30 37 H -1.4717 1.7882 -0.4497 0
M  V30 38 H -2.5818 0.7671 0.4547 0
M  V30 39 H 2.3021 0.295 0.3609 0
M  V30 40 H 1.1916 -0.7522 1.2198 0
M  V30 41 H -1.6023 -0.5085 -1.3636 0
M  V30 42 H -1.2129 -1.1778 0.2136 0
M  V30 43 H 1.8212 0.8869 -2.1544 0
M  V30 44 H 0.4703 1.8084 -1.5214 0
M  V30 45 H -0.4001 -2.1077 -3.4664 0
M  V30 46 H 0.5347 -3.5109 0.5001 0
M  V30 47 H 2.2938 -3.3521 -3.0633 0
M  V30 48 H 2.6693 -3.8871 -1.4051 0
M  V30 49 H -0.3415 1.219 -4.9652 0
M  V30 50 H 1.3306 1.4066 -4.3965 0
M  V30 51 H 0.0369 2.4875 -3.7797 0
M  V30 52 H -1.9546 -4.0147 -3.7694 0
M  V30 53 H -1.0217 -5.4151 0.189 0
M  V30 54 H 4.6254 -4.1406 -2.8921 0
M  V30 55 H 4.9635 -2.9462 -1.6257 0
M  V30 56 H 4.5902 -2.4085 -3.2713 0
M  V30 57 H -2.2652 -5.6681 -1.9438 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 4 6
M  V30 28 1 12 13
M  V30 29 1 25 27
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 7 33
M  V30 36 1 7 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 11 40
M  V30 43 1 12 41
M  V30 44 1 12 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 19 45
M  V30 48 1 20 46
M  V30 49 1 22 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 23 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
41693

>  <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1

>  <DRUGBANK_ID>
DB00708

$$$$
DB00735
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 N 1.0289 0.7122 0.5539 0
M  V30 2 C 1.0579 -0.2193 -0.5925 0
M  V30 3 C 1.1733 9.0E-4 1.8326 0
M  V30 4 C 2.0898 1.7176 0.4263 0
M  V30 5 C 0.6417 0.43 -1.9048 0
M  V30 6 C -0.0914 -0.7046 2.2376 0
M  V30 7 C 1.519 0.6012 -3.0161 0
M  V30 8 C -0.6945 0.8705 -1.9973 0
M  V30 9 C -0.8156 -0.3823 3.3227 0
M  V30 10 C 1.0053 1.2024 -4.1962 0
M  V30 11 C 2.8823 0.2178 -3.0296 0
M  V30 12 C -1.1776 1.4592 -3.1587 0
M  V30 13 C -2.0412 -1.0826 3.7292 0
M  V30 14 C -0.3325 1.6196 -4.2509 0
M  V30 15 C 1.834 1.3864 -5.3156 0
M  V30 16 C 3.6941 0.409 -4.1515 0
M  V30 17 C -2.9982 -1.5104 2.7998 0
M  V30 18 C -2.2899 -1.2804 5.0934 0
M  V30 19 C 3.1692 0.9917 -5.2953 0
M  V30 20 C -4.1669 -2.1476 3.2248 0
M  V30 21 C -3.4581 -1.9182 5.5185 0
M  V30 22 C -4.3948 -2.3539 4.5838 0
M  V30 23 H 2.031 -0.7144 -0.6597 0
M  V30 24 H 0.3425 -1.0372 -0.437 0
M  V30 25 H 1.4322 0.7161 2.625 0
M  V30 26 H 1.9988 -0.7215 1.7941 0
M  V30 27 H 2.054 2.4232 1.2645 0
M  V30 28 H 3.0869 1.2632 0.4034 0
M  V30 29 H 1.9626 2.3237 -0.4766 0
M  V30 30 H -0.3973 -1.5429 1.6187 0
M  V30 31 H -1.3593 0.7574 -1.142 0
M  V30 32 H -0.5017 0.4352 3.9674 0
M  V30 33 H 3.3473 -0.2339 -2.1591 0
M  V30 34 H -2.2093 1.7952 -3.2108 0
M  V30 35 H -0.7288 2.083 -5.1518 0
M  V30 36 H 1.4406 1.8455 -6.2203 0
M  V30 37 H 4.7363 0.1022 -4.1255 0
M  V30 38 H -2.8493 -1.3403 1.7363 0
M  V30 39 H -1.5709 -0.9462 5.8377 0
M  V30 40 H 3.7956 1.1427 -6.17 0
M  V30 41 H -4.9008 -2.4763 2.4939 0
M  V30 42 H -3.6363 -2.0725 6.5794 0
M  V30 43 H -5.3045 -2.8483 4.9142 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 2 12 14
M  V30 23 2 16 19
M  V30 24 1 21 22
M  V30 25 1 2 23
M  V30 26 1 2 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 4 28
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 8 31
M  V30 34 1 9 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 16 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
73342

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

>  <DRUGBANK_ID>
DB00735

$$$$
DB00502
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 Cl 0.5637 4.2743 6.7809 0
M  V30 2 C -0.0948 3.3178 5.5126 0
M  V30 3 C -0.2699 3.8692 4.2474 0
M  V30 4 C -0.4527 1.9969 5.7543 0
M  V30 5 C -0.8064 3.0943 3.2122 0
M  V30 6 C -0.9879 1.2249 4.7197 0
M  V30 7 C -1.1748 1.7558 3.4259 0
M  V30 8 C -1.7683 0.8616 2.33 0
M  V30 9 O -2.9871 0.3073 2.8578 0
M  V30 10 C -2.1361 1.5893 1.0254 0
M  V30 11 C -0.8127 -0.2974 2.0021 0
M  V30 12 C -2.6395 0.62 -0.045 0
M  V30 13 C -1.3458 -1.1868 0.8764 0
M  V30 14 N -1.6249 -0.4057 -0.341 0
M  V30 15 C -2.1001 -1.2686 -1.4389 0
M  V30 16 C -1.0336 -2.215 -2.0053 0
M  V30 17 C 0.2276 -1.4788 -2.4624 0
M  V30 18 C 1.2274 -2.4138 -3.1201 0
M  V30 19 O 0.9987 -3.6102 -3.2875 0
M  V30 20 C 2.5343 -1.8517 -3.5842 0
M  V30 21 C 3.46 -2.7221 -4.1826 0
M  V30 22 C 2.8603 -0.4949 -3.4425 0
M  V30 23 C 4.6928 -2.2441 -4.6321 0
M  V30 24 C 4.0958 -0.0204 -3.8939 0
M  V30 25 C 4.9989 -0.8975 -4.4834 0
M  V30 26 F 6.18 -0.4367 -4.9136 0
M  V30 27 H 0.0092 4.9022 4.0561 0
M  V30 28 H -0.32 1.56 6.7403 0
M  V30 29 H -0.9234 3.5683 2.2413 0
M  V30 30 H -1.2669 0.1928 4.9302 0
M  V30 31 H -3.4086 0.9987 3.3983 0
M  V30 32 H -2.9207 2.3337 1.2124 0
M  V30 33 H -1.2662 2.1215 0.6193 0
M  V30 34 H 0.1717 0.0971 1.7165 0
M  V30 35 H -0.6581 -0.9354 2.8813 0
M  V30 36 H -3.588 0.1633 0.2663 0
M  V30 37 H -2.8469 1.2045 -0.9501 0
M  V30 38 H -0.5779 -1.9416 0.6754 0
M  V30 39 H -2.2425 -1.723 1.2135 0
M  V30 40 H -2.4353 -0.6341 -2.2701 0
M  V30 41 H -2.973 -1.855 -1.1234 0
M  V30 42 H -1.472 -2.75 -2.8577 0
M  V30 43 H -0.772 -2.9868 -1.2721 0
M  V30 44 H 0.7133 -1.0145 -1.5975 0
M  V30 45 H -0.0485 -0.704 -3.1864 0
M  V30 46 H 3.2237 -3.7785 -4.3008 0
M  V30 47 H 2.1746 0.213 -2.986 0
M  V30 48 H 5.4111 -2.9133 -5.0949 0
M  V30 49 H 4.3594 1.0277 -3.7891 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 6 7
M  V30 27 1 13 14
M  V30 28 1 24 25
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 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 13 38
M  V30 41 1 13 39
M  V30 42 1 15 40
M  V30 43 1 15 41
M  V30 44 1 16 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 17 45
M  V30 48 1 21 46
M  V30 49 1 22 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3559

>  <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00502

$$$$
DB00279
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 I 2.3663 -2.6201 0.6756 0
M  V30 2 C 1.1864 -1.3096 -0.4606 0
M  V30 3 C 1.5265 0.0374 -0.6501 0
M  V30 4 C 0.0338 -1.839 -1.057 0
M  V30 5 O 2.6806 0.5499 -0.1091 0
M  V30 6 C 0.7319 0.8316 -1.4888 0
M  V30 7 C -0.7855 -1.0351 -1.8616 0
M  V30 8 C 2.6397 1.0607 1.1732 0
M  V30 9 I 1.2106 2.8263 -1.9234 0
M  V30 10 C -0.421 0.3007 -2.0816 0
M  V30 11 C -2.0235 -1.6104 -2.5184 0
M  V30 12 C 3.8902 1.3641 1.7205 0
M  V30 13 C 1.4817 1.2971 1.9195 0
M  V30 14 C -3.327 -1.0168 -1.981 0 CFG=2
M  V30 15 C 3.9855 1.891 3.011 0
M  V30 16 C 1.5755 1.8268 3.2104 0
M  V30 17 N -3.4799 -1.3133 -0.4937 0 CHG=1
M  V30 18 C -4.4904 -1.7086 -2.7401 0
M  V30 19 I 5.8875 2.3127 3.7681 0
M  V30 20 C 2.8258 2.1217 3.7547 0
M  V30 21 O -5.163 -2.4145 -1.9165 0
M  V30 22 O -4.6035 -1.4805 -3.9607 0 CHG=-1
M  V30 23 O 2.906 2.6382 5.0172 0
M  V30 24 H -0.2104 -2.892 -0.9211 0
M  V30 25 H -1.0246 0.9201 -2.7449 0
M  V30 26 H -2.0316 -2.7025 -2.4006 0
M  V30 27 H -1.9402 -1.4345 -3.5991 0
M  V30 28 H 4.7843 1.1813 1.1293 0
M  V30 29 H 0.4955 1.0864 1.5198 0
M  V30 30 H -3.3809 0.071 -2.0869 0
M  V30 31 H 0.6648 2.0052 3.7747 0
M  V30 32 H -3.919 -0.5397 0.0067 0
M  V30 33 H -2.657 -1.6903 -0.0272 0
M  V30 34 H -4.2219 -2.0617 -0.5307 0
M  V30 35 H 2.014 2.7552 5.3811 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 15 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 7 10
M  V30 24 1 16 20
M  V30 25 1 4 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 23 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
7048703

>  <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O

>  <DRUGBANK_ID>
DB00279

$$$$
DB00289
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7061 0.0 0.4707 0
M  V30 2 C -0.5428 0.7627 1.5977 0
M  V30 3 C 0.4151 -0.1471 -0.4146 0 CFG=1
M  V30 4 C -1.7111 1.3396 2.1271 0
M  V30 5 C 0.6777 0.9498 2.2529 0
M  V30 6 C 1.207 -1.4098 -0.1049 0
M  V30 7 C -0.1323 -0.2319 -1.8532 0
M  V30 8 C -1.6254 2.1352 3.2799 0
M  V30 9 C -3.0425 1.1429 1.4568 0
M  V30 10 C 0.7485 1.7365 3.4047 0
M  V30 11 C 0.5851 -2.5585 0.4075 0
M  V30 12 C 2.5873 -1.4481 -0.3607 0
M  V30 13 C -0.8287 1.0701 -2.2658 0
M  V30 14 C -0.4003 2.3338 3.9143 0
M  V30 15 C 1.327 -3.7112 0.6703 0
M  V30 16 C 3.3271 -2.6023 -0.098 0
M  V30 17 N -1.3868 1.0296 -3.6206 0
M  V30 18 C 2.697 -3.7326 0.4183 0
M  V30 19 C -0.371 1.1068 -4.6593 0
M  V30 20 H 1.0703 0.7328 -0.3544 0
M  V30 21 H 1.5895 0.477 1.9044 0
M  V30 22 H -0.8523 -1.0577 -1.9296 0
M  V30 23 H 0.6905 -0.4523 -2.5433 0
M  V30 24 H -2.5168 2.602 3.6928 0
M  V30 25 H -3.0635 1.6719 0.4991 0
M  V30 26 H -3.8619 1.5277 2.0734 0
M  V30 27 H -3.2354 0.0783 1.2894 0
M  V30 28 H 1.7018 1.8752 3.9081 0
M  V30 29 H -0.4841 -2.5585 0.6109 0
M  V30 30 H 3.0961 -0.5767 -0.7674 0
M  V30 31 H -0.1462 1.9225 -2.1633 0
M  V30 32 H -1.6638 1.2646 -1.5841 0
M  V30 33 H -0.3449 2.9463 4.8104 0
M  V30 34 H 0.8337 -4.5921 1.073 0
M  V30 35 H 4.3955 -2.6205 -0.297 0
M  V30 36 H -1.9388 0.1807 -3.7411 0
M  V30 37 H 3.2729 -4.6309 0.6238 0
M  V30 38 H 0.2794 0.2275 -4.6658 0
M  V30 39 H 0.2425 2.0068 -4.5501 0
M  V30 40 H -0.8594 1.1621 -5.6373 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 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 10 14
M  V30 20 1 16 18
M  V30 21 1 3 20
M  V30 22 1 5 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54841

>  <SMILES>
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00289

$$$$
DB00397
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 1.9456 0.9335 -0.1555 0
M  V30 2 C 0.6463 0.6423 -0.7013 0 CFG=2
M  V30 3 C -0.377 0.5158 0.418 0
M  V30 4 C 0.802 -0.5603 -1.6893 0 CFG=1
M  V30 5 C -0.2874 1.3707 1.5333 0
M  V30 6 C -1.4667 -0.3661 0.3579 0
M  V30 7 N 1.7573 -0.2286 -2.7706 0
M  V30 8 C 1.3296 -1.8303 -1.0138 0
M  V30 9 C -1.2222 1.3121 2.5692 0
M  V30 10 C -2.4025 -0.4256 1.3955 0
M  V30 11 C -2.2775 0.4088 2.5023 0
M  V30 12 H 2.0546 0.3576 0.6216 0
M  V30 13 H 0.3539 1.5233 -1.2878 0
M  V30 14 H -0.16 -0.7817 -2.1634 0
M  V30 15 H 0.5169 2.1026 1.5978 0
M  V30 16 H -1.6172 -1.0234 -0.4941 0
M  V30 17 H 2.6192 0.0941 -2.3188 0
M  V30 18 H 1.4173 0.5934 -3.2701 0
M  V30 19 H 1.4016 -2.6508 -1.7372 0
M  V30 20 H 0.6662 -2.1659 -0.2116 0
M  V30 21 H 2.3258 -1.6823 -0.5824 0
M  V30 22 H -1.1288 1.9783 3.423 0
M  V30 23 H -3.2355 -1.1218 1.3342 0
M  V30 24 H -3.008 0.3629 3.3056 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10297

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

>  <DRUGBANK_ID>
DB00397

$$$$
DB00574
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.6913 -3.1668 2.8498 0
M  V30 2 C 1.4315 -3.6454 2.6473 0
M  V30 3 F 0.7514 -3.4067 3.8028 0
M  V30 4 F 1.5602 -4.9996 2.5634 0
M  V30 5 C 0.7518 -3.0372 1.4458 0
M  V30 6 C 1.0147 -1.7074 1.0768 0
M  V30 7 C -0.1797 -3.7763 0.7024 0
M  V30 8 C 0.3708 -1.1234 -0.0236 0
M  V30 9 C -0.8215 -3.2044 -0.3956 0
M  V30 10 C -0.5464 -1.8861 -0.7577 0
M  V30 11 C 0.6603 0.3104 -0.4125 0
M  V30 12 C -0.4992 1.2883 -0.104 0 CFG=2
M  V30 13 N -0.2168 2.6448 -0.6154 0
M  V30 14 C -0.7274 1.406 1.4102 0
M  V30 15 C -0.3725 2.7485 -2.0672 0
M  V30 16 C -0.1697 4.1932 -2.5014 0
M  V30 17 H 1.7288 -1.1224 1.6568 0
M  V30 18 H -0.4066 -4.8058 0.9758 0
M  V30 19 H -1.5374 -3.7867 -0.9707 0
M  V30 20 H -1.0524 -1.4561 -1.6197 0
M  V30 21 H 0.8917 0.3069 -1.4845 0
M  V30 22 H 1.5779 0.6526 0.0845 0
M  V30 23 H -1.4347 0.9219 -0.5458 0
M  V30 24 H -0.8519 3.3103 -0.173 0
M  V30 25 H -1.5314 2.1171 1.6332 0
M  V30 26 H 0.1769 1.746 1.9273 0
M  V30 27 H -1.0255 0.4457 1.843 0
M  V30 28 H -1.3741 2.424 -2.3716 0
M  V30 29 H 0.3619 2.1259 -2.5867 0
M  V30 30 H -0.909 4.8555 -2.0381 0
M  V30 31 H 0.8295 4.5512 -2.2313 0
M  V30 32 H -0.2763 4.2785 -3.5876 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 9 10
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3337

>  <SMILES>
CCNC(C)CC1=CC=CC(=C1)C(F)(F)F

>  <DRUGBANK_ID>
DB00574

$$$$
DB00120
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.5225 -0.8601 -1.6426 0
M  V30 2 C -2.9852 0.0556 -1.0374 0
M  V30 3 O -3.4229 1.3225 -1.1915 0
M  V30 4 C -1.7716 -0.0466 -0.1134 0 CFG=1
M  V30 5 N -1.8177 -1.3333 0.6208 0
M  V30 6 C -0.5095 0.1094 -0.9795 0
M  V30 7 C 0.7746 0.1547 -0.1841 0
M  V30 8 C 1.0849 1.2728 0.6023 0
M  V30 9 C 1.6699 -0.9232 -0.2163 0
M  V30 10 C 2.2657 1.3089 1.3455 0
M  V30 11 C 2.8501 -0.8846 0.5277 0
M  V30 12 C 3.1472 0.2305 1.3088 0
M  V30 13 H -4.1995 1.2291 -1.7827 0
M  V30 14 H -1.8412 0.7531 0.6327 0
M  V30 15 H -1.9055 -2.0923 -0.0575 0
M  V30 16 H -0.9267 -1.4736 1.0978 0
M  V30 17 H -0.4608 -0.7018 -1.7189 0
M  V30 18 H -0.5743 1.0316 -1.5735 0
M  V30 19 H 0.4094 2.1248 0.6415 0
M  V30 20 H 1.4557 -1.8016 -0.8212 0
M  V30 21 H 2.4981 2.1797 1.9533 0
M  V30 22 H 3.5393 -1.7246 0.497 0
M  V30 23 H 4.0668 0.2599 1.8875 0
M  V30 END ATOM
M  V30 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 5 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 12 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>
6140

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

>  <DRUGBANK_ID>
DB00120

$$$$
DB00807
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -0.6999 -2.2566 0
M  V30 2 C -0.3241 -0.4943 -1.0979 0
M  V30 3 O -1.2184 0.4345 -0.6776 0
M  V30 4 C 0.2348 -1.2432 0.0599 0
M  V30 5 C -1.8378 1.2121 -1.7203 0
M  V30 6 C 1.1825 -2.2419 -0.1963 0
M  V30 7 C -0.1527 -0.9859 1.3802 0
M  V30 8 C -0.9101 2.3552 -2.1685 0
M  V30 9 C 1.7523 -2.9719 0.8509 0
M  V30 10 C 0.3974 -1.7231 2.4342 0
M  V30 11 N -1.5563 3.29 -3.1178 0
M  V30 12 N 2.6574 -3.9895 0.5714 0
M  V30 13 C 1.3422 -2.7203 2.1772 0
M  V30 14 C -1.5981 2.6905 -4.4681 0
M  V30 15 C -0.8368 4.5792 -3.1452 0
M  V30 16 O 1.9428 -3.5034 3.1343 0
M  V30 17 C -2.6462 3.3521 -5.3585 0
M  V30 18 C -1.1662 5.4465 -1.9332 0
M  V30 19 C 1.5164 -3.3326 4.4852 0
M  V30 20 C 2.2822 -4.3338 5.3451 0
M  V30 21 C 1.8982 -4.231 6.8103 0
M  V30 22 H -2.7564 1.6288 -1.2917 0
M  V30 23 H -2.1402 0.557 -2.5444 0
M  V30 24 H 1.4783 -2.4533 -1.2215 0
M  V30 25 H -0.8871 -0.2166 1.6073 0
M  V30 26 H -0.611 2.8775 -1.2521 0
M  V30 27 H 0.0245 1.9581 -2.5849 0
M  V30 28 H 0.0658 -1.4937 3.4412 0
M  V30 29 H 3.0842 -4.4546 1.3654 0
M  V30 30 H 3.0546 -4.1074 -0.3482 0
M  V30 31 H -0.6124 2.7281 -4.949 0
M  V30 32 H -1.874 1.6321 -4.4103 0
M  V30 33 H 0.2473 4.427 -3.2198 0
M  V30 34 H -1.1282 5.1644 -4.0239 0
M  V30 35 H -2.7218 2.8108 -6.3075 0
M  V30 36 H -2.3982 4.3906 -5.5941 0
M  V30 37 H -3.6331 3.3323 -4.8838 0
M  V30 38 H -0.7008 6.4317 -2.0445 0
M  V30 39 H -0.7975 5.0154 -0.9985 0
M  V30 40 H -2.2471 5.5971 -1.8408 0
M  V30 41 H 0.4405 -3.5278 4.5695 0
M  V30 42 H 1.7418 -2.3143 4.824 0
M  V30 43 H 2.0931 -5.3508 4.9812 0
M  V30 44 H 3.3601 -4.168 5.2302 0
M  V30 45 H 2.4617 -4.959 7.4022 0
M  V30 46 H 2.1152 -3.2327 7.2036 0
M  V30 47 H 0.8313 -4.4315 6.9513 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 10 13
M  V30 22 1 5 22
M  V30 23 1 5 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 8 27
M  V30 28 1 10 28
M  V30 29 1 12 29
M  V30 30 1 12 30
M  V30 31 1 14 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 15 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 21 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4935

>  <SMILES>
CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC

>  <DRUGBANK_ID>
DB00807

$$$$
DB00450
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 -4.09 -8.8375 -2.2439 0
M  V30 2 C -3.5142 -7.7038 -1.8241 0
M  V30 3 C -3.0775 -7.6022 -0.5096 0
M  V30 4 C -3.3623 -6.644 -2.7113 0
M  V30 5 C -2.4775 -6.4185 -0.0744 0
M  V30 6 C -2.7621 -5.4568 -2.2797 0
M  V30 7 C -2.3145 -5.3368 -0.9559 0
M  V30 8 C -1.6661 -4.0912 -0.4389 0
M  V30 9 O -1.3261 -4.0399 0.7413 0
M  V30 10 C -1.4556 -2.9283 -1.3944 0
M  V30 11 C -0.7347 -1.7554 -0.7225 0
M  V30 12 C -0.553 -0.5917 -1.7061 0
M  V30 13 N 0.1443 0.5952 -1.2063 0
M  V30 14 C -0.6062 1.3298 -0.1882 0
M  V30 15 C 1.5124 0.3332 -0.7571 0
M  V30 16 C 0.154 2.4907 0.3946 0
M  V30 17 C 2.2646 1.6589 -0.5554 0
M  V30 18 C 1.4807 2.678 0.2543 0
M  V30 19 N 2.178 3.7593 0.7903 0
M  V30 20 C 3.4455 4.2244 0.2773 0
M  V30 21 C 1.8318 4.6374 1.8579 0
M  V30 22 O 4.1402 3.7732 -0.6209 0
M  V30 23 N 3.7803 5.3804 0.9957 0
M  V30 24 C 2.8101 5.6284 1.9476 0
M  V30 25 C 0.8174 4.5972 2.7969 0
M  V30 26 C 2.793 6.6347 2.8908 0
M  V30 27 C 0.7688 5.6097 3.7669 0
M  V30 28 C 1.7416 6.625 3.8068 0
M  V30 29 H -3.2051 -8.4406 0.1681 0
M  V30 30 H -3.7129 -6.7493 -3.7337 0
M  V30 31 H -2.1366 -6.3433 0.9571 0
M  V30 32 H -2.6587 -4.6463 -2.995 0
M  V30 33 H -0.8569 -3.2774 -2.2431 0
M  V30 34 H -2.4355 -2.593 -1.7527 0
M  V30 35 H -1.313 -1.4325 0.1505 0
M  V30 36 H 0.238 -2.1003 -0.3531 0
M  V30 37 H -0.0105 -0.9568 -2.5881 0
M  V30 38 H -1.5367 -0.2846 -2.0852 0
M  V30 39 H -1.5238 1.7219 -0.6433 0
M  V30 40 H -0.904 0.6847 0.6462 0
M  V30 41 H 1.521 -0.2407 0.1786 0
M  V30 42 H 2.0566 -0.2557 -1.5054 0
M  V30 43 H -0.471 3.2125 0.9023 0
M  V30 44 H 2.4938 2.0867 -1.5396 0
M  V30 45 H 3.2118 1.4255 -0.0543 0
M  V30 46 H 4.6205 5.9078 0.8263 0
M  V30 47 H 0.0859 3.8013 2.8328 0
M  V30 48 H 3.5667 7.3918 2.9336 0
M  V30 49 H -0.0252 5.6011 4.5113 0
M  V30 50 H 1.6841 7.3945 4.5738 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 17 18
M  V30 30 1 23 24
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 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 12 38
M  V30 42 1 14 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 23 46
M  V30 50 1 25 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 28 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3168

>  <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00450

$$$$
DB00553
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7596 3.3284 1.7849 0
M  V30 2 C 1.8049 2.5786 1.6173 0
M  V30 3 O 1.758 1.6386 0.601 0
M  V30 4 C 0.6357 2.6434 2.5094 0
M  V30 5 C 0.6448 0.7756 0.4183 0
M  V30 6 C -0.4246 1.8444 2.3611 0
M  V30 7 C 0.7091 -0.1394 -0.6482 0
M  V30 8 C -0.448 0.8652 1.2845 0
M  V30 9 O 1.8552 -0.113 -1.4225 0
M  V30 10 C -0.413 -0.9696 -0.7881 0
M  V30 11 C -1.5478 0.0159 1.1076 0
M  V30 12 C 1.9164 -1.0385 -2.4984 0
M  V30 13 O -0.6099 -1.9392 -1.7322 0
M  V30 14 C -1.5269 -0.9164 0.0521 0
M  V30 15 C -1.8243 -2.4972 -1.5037 0
M  V30 16 C -2.4293 -1.9072 -0.4209 0
M  V30 17 H 0.6881 3.3835 3.2987 0
M  V30 18 H -1.273 1.9139 3.0335 0
M  V30 19 H -2.409 0.0665 1.768 0
M  V30 20 H 1.8933 -2.0707 -2.1349 0
M  V30 21 H 2.8744 -0.8922 -3.007 0
M  V30 22 H 1.1252 -0.8479 -3.2304 0
M  V30 23 H -2.1111 -3.287 -2.1842 0
M  V30 24 H -3.4011 -2.1585 -0.0202 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 6 8
M  V30 17 1 11 14
M  V30 18 2 15 16
M  V30 19 1 4 17
M  V30 20 1 6 18
M  V30 21 1 11 19
M  V30 22 1 12 20
M  V30 23 1 12 21
M  V30 24 1 12 22
M  V30 25 1 15 23
M  V30 26 1 16 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4114

>  <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

>  <DRUGBANK_ID>
DB00553

$$$$
DB00762
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 87 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8042 -7.3364 -2.4141 0
M  V30 2 C 1.3422 -6.8822 -1.4101 0
M  V30 3 N 1.216 -5.5833 -0.9913 0
M  V30 4 C 2.1954 -7.7457 -0.5312 0
M  V30 5 C 1.8079 -5.0761 0.1476 0
M  V30 6 C 0.4378 -4.556 -1.6881 0
M  V30 7 C 2.7675 -7.2426 0.579 0
M  V30 8 C 2.3462 -9.1655 -0.9484 0
M  V30 9 C 1.4414 -3.6695 0.2624 0
M  V30 10 C 2.5651 -5.8437 0.9358 0
M  V30 11 C 0.6305 -3.3467 -0.8193 0
M  V30 12 C 3.5781 -8.1395 1.4817 0 CFG=2
M  V30 13 O 3.4266 -9.8698 -0.3001 0
M  V30 14 N 1.8113 -2.8426 1.2443 0
M  V30 15 C 0.1407 -2.0533 -0.9361 0
M  V30 16 O 4.659 -7.3776 2.037 0
M  V30 17 C 4.1747 -9.3166 0.6776 0
M  V30 18 C 2.7017 -8.6789 2.6328 0
M  V30 19 C 1.3389 -1.59 1.1553 0
M  V30 20 C 0.4982 -1.132 0.0906 0
M  V30 21 C -0.7584 -1.694 -2.0946 0
M  V30 22 O 5.2826 -9.7746 0.9618 0
M  V30 23 C 3.4603 -9.4919 3.6777 0
M  V30 24 C 1.699 -0.7052 2.1629 0
M  V30 25 C 0.0637 0.2122 0.1145 0
M  V30 26 C -2.232 -1.8092 -1.7321 0
M  V30 27 C 1.2596 0.6183 2.1762 0
M  V30 28 C 0.4287 1.0599 1.1595 0
M  V30 29 O 0.0467 2.4085 1.1768 0
M  V30 30 C -1.3201 2.6833 1.1732 0
M  V30 31 O -2.1945 1.8227 1.1797 0
M  V30 32 N -1.5875 4.0457 1.1615 0
M  V30 33 C -2.9678 4.5111 1.2067 0
M  V30 34 C -0.5581 5.0788 1.2064 0
M  V30 35 C -3.2357 5.5465 0.1173 0
M  V30 36 C -0.7817 6.1268 0.1172 0
M  V30 37 C -2.2114 6.6968 0.1945 0
M  V30 38 N -2.5329 7.7572 -0.7851 0
M  V30 39 C -2.2679 7.4052 -2.1872 0
M  V30 40 C -1.8995 9.0391 -0.4375 0
M  V30 41 C -2.8035 8.4831 -3.1333 0
M  V30 42 C -2.4164 10.1706 -1.328 0
M  V30 43 C -2.2183 9.8508 -2.8041 0
M  V30 44 H 0.8492 -4.4203 -2.6928 0
M  V30 45 H -0.6082 -4.8732 -1.7383 0
M  V30 46 H 1.4247 -9.7224 -0.749 0
M  V30 47 H 2.5519 -9.2295 -2.0221 0
M  V30 48 H 3.0321 -5.4392 1.8298 0
M  V30 49 H 5.3961 -8.0074 2.1718 0
M  V30 50 H 1.8888 -9.2987 2.2334 0
M  V30 51 H 2.2329 -7.8381 3.1609 0
M  V30 52 H -0.5482 -2.3488 -2.9487 0
M  V30 53 H -0.5317 -0.685 -2.4562 0
M  V30 54 H 2.7758 -9.8066 4.4723 0
M  V30 55 H 3.8986 -10.3947 3.2432 0
M  V30 56 H 4.2588 -8.9045 4.1407 0
M  V30 57 H 2.3431 -1.0587 2.9653 0
M  V30 58 H -0.5736 0.6076 -0.6701 0
M  V30 59 H -2.8539 -1.5539 -2.5959 0
M  V30 60 H -2.5 -1.1349 -0.9123 0
M  V30 61 H -2.4849 -2.8288 -1.4225 0
M  V30 62 H 1.5627 1.2866 2.9761 0
M  V30 63 H -3.1317 4.9487 2.1987 0
M  V30 64 H -3.6695 3.6777 1.1008 0
M  V30 65 H 0.4441 4.6555 1.1001 0
M  V30 66 H -0.6089 5.5435 2.1984 0
M  V30 67 H -3.1831 5.0453 -0.8561 0
M  V30 68 H -4.2549 5.9353 0.23 0
M  V30 69 H -0.612 5.6542 -0.8576 0
M  V30 70 H -0.0373 6.922 0.2309 0
M  V30 71 H -2.3378 7.1357 1.1951 0
M  V30 72 H -2.7587 6.4639 -2.4533 0
M  V30 73 H -1.1934 7.2765 -2.3661 0
M  V30 74 H -2.1287 9.3031 0.6019 0
M  V30 75 H -0.8079 8.9759 -0.5247 0
M  V30 76 H -2.5623 8.2187 -4.169 0
M  V30 77 H -3.8978 8.5253 -3.0606 0
M  V30 78 H -3.4832 10.3353 -1.1296 0
M  V30 79 H -1.8981 11.1035 -1.0792 0
M  V30 80 H -2.6899 10.6215 -3.4233 0
M  V30 81 H -1.1472 9.8575 -3.0399 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 7 10
M  V30 44 1 9 11
M  V30 45 1 13 17
M  V30 46 1 19 20
M  V30 47 2 27 28
M  V30 48 1 36 37
M  V30 49 1 42 43
M  V30 50 1 6 44
M  V30 51 1 6 45
M  V30 52 1 8 46
M  V30 53 1 8 47
M  V30 54 1 10 48
M  V30 55 1 16 49
M  V30 56 1 18 50
M  V30 57 1 18 51
M  V30 58 1 21 52
M  V30 59 1 21 53
M  V30 60 1 23 54
M  V30 61 1 23 55
M  V30 62 1 23 56
M  V30 63 1 24 57
M  V30 64 1 25 58
M  V30 65 1 26 59
M  V30 66 1 26 60
M  V30 67 1 26 61
M  V30 68 1 27 62
M  V30 69 1 33 63
M  V30 70 1 33 64
M  V30 71 1 34 65
M  V30 72 1 34 66
M  V30 73 1 35 67
M  V30 74 1 35 68
M  V30 75 1 36 69
M  V30 76 1 36 70
M  V30 77 1 37 71
M  V30 78 1 39 72
M  V30 79 1 39 73
M  V30 80 1 40 74
M  V30 81 1 40 75
M  V30 82 1 41 76
M  V30 83 1 41 77
M  V30 84 1 42 78
M  V30 85 1 42 79
M  V30 86 1 43 80
M  V30 87 1 43 81
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>
60838

>  <SMILES>
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12

>  <DRUGBANK_ID>
DB00762

$$$$
DB00739
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 S 1.2194 1.2194 1.0567 0
M  V30 2 C 2.239 2.1246 -0.2181 0
M  V30 3 C -0.2237 2.3001 0.77 0 CFG=1
M  V30 4 C 1.2176 2.583 -1.2772 0 CFG=1
M  V30 5 C 3.2601 1.1474 -0.8039 0
M  V30 6 C 2.9579 3.2712 0.5061 0
M  V30 7 N -0.0411 2.7988 -0.5873 0
M  V30 8 C -1.5715 1.6899 0.3066 0 CFG=1
M  V30 9 C 1.6274 3.836 -2.0369 0
M  V30 10 C -1.2373 2.3592 -1.0575 0
M  V30 11 N -1.7281 0.2119 0.332 0
M  V30 12 O 1.3711 4.9944 -1.7456 0
M  V30 13 O 2.4115 3.569 -3.1027 0
M  V30 14 O -1.735 2.4301 -2.1561 0
M  V30 15 C -1.1247 -0.6624 -0.5695 0
M  V30 16 C -2.6192 -0.4708 1.2313 0
M  V30 17 O -0.3866 -0.362 -1.4943 0
M  V30 18 C -1.5962 -2.0573 -0.1907 0 CFG=2
M  V30 19 N -2.2296 -1.8758 1.1291 0
M  V30 20 C -2.4312 -0.0396 2.6888 0
M  V30 21 C -4.0838 -0.2952 0.8048 0
M  V30 22 C -0.4959 -3.0908 -0.1475 0
M  V30 23 C 0.5608 -2.9933 0.7729 0
M  V30 24 C -0.5056 -4.1701 -1.0445 0
M  V30 25 C 1.5766 -3.95 0.7974 0
M  V30 26 C 0.5114 -5.1269 -1.0183 0
M  V30 27 C 1.5511 -5.0168 -0.0975 0
M  V30 28 H -0.3211 3.1134 1.4968 0
M  V30 29 H 1.04 1.7989 -2.0251 0
M  V30 30 H 3.873 1.6387 -1.5679 0
M  V30 31 H 3.9427 0.7662 -0.0354 0
M  V30 32 H 2.7748 0.2867 -1.2786 0
M  V30 33 H 3.5852 2.8993 1.3251 0
M  V30 34 H 3.6221 3.8123 -0.1773 0
M  V30 35 H 2.2552 3.9998 0.9265 0
M  V30 36 H -2.4353 2.1825 0.772 0
M  V30 37 H 2.568 4.4478 -3.5092 0
M  V30 38 H -2.3675 -2.338 -0.9194 0
M  V30 39 H -3.0188 -2.5073 1.2255 0
M  V30 40 H -3.0509 -0.6389 3.3663 0
M  V30 41 H -2.7077 1.0102 2.8355 0
M  V30 42 H -1.3872 -0.1463 3.0069 0
M  V30 43 H -4.2449 -0.6128 -0.232 0
M  V30 44 H -4.759 -0.8765 1.4433 0
M  V30 45 H -4.3903 0.7548 0.8694 0
M  V30 46 H 0.5966 -2.1647 1.4781 0
M  V30 47 H -1.3023 -4.2713 -1.7778 0
M  V30 48 H 2.3883 -3.8585 1.5141 0
M  V30 49 H 0.4947 -5.9559 -1.7207 0
M  V30 50 H 2.3438 -5.7596 -0.0801 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 4 7
M  V30 28 1 8 10
M  V30 29 1 18 19
M  V30 30 1 26 27
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 5 32
M  V30 36 1 6 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 8 36
M  V30 40 1 13 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 21 44
M  V30 48 1 21 45
M  V30 49 1 23 46
M  V30 50 1 24 47
M  V30 51 1 25 48
M  V30 52 1 26 49
M  V30 53 1 27 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
443387

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00739

$$$$
DB00637
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 F -2.7892 -2.1511 6.5442 0
M  V30 2 C -1.7562 -1.4475 6.0631 0
M  V30 3 C -1.9729 -0.1701 5.5623 0
M  V30 4 C -0.4831 -2.0017 6.0777 0
M  V30 5 C -0.8976 0.5659 5.0612 0
M  V30 6 C 0.5946 -1.2678 5.5786 0
M  V30 7 C 0.3982 0.02 5.05 0
M  V30 8 C 1.552 0.8459 4.5254 0
M  V30 9 N 2.4342 0.1055 3.6372 0
M  V30 10 C 2.157 -0.2737 2.3399 0
M  V30 11 C 3.7301 -0.2685 3.9266 0
M  V30 12 N 3.2034 -0.8416 1.7869 0
M  V30 13 N 0.951 -0.0666 1.7725 0
M  V30 14 C 4.1789 -0.8559 2.7479 0
M  V30 15 C 4.5371 -0.157 5.0671 0
M  V30 16 C 0.7087 -0.4854 0.3953 0
M  V30 17 C 5.4865 -1.3594 2.68 0
M  V30 18 C 5.8384 -0.6664 4.9809 0
M  V30 19 C 1.1679 0.6038 -0.5758 0
M  V30 20 C -0.7839 -0.772 0.2063 0
M  V30 21 C 6.3089 -1.2581 3.808 0
M  V30 22 C 0.7775 0.2493 -2.0107 0
M  V30 23 C -1.0882 -1.0892 -1.257 0
M  V30 24 N -0.6528 -0.0412 -2.1916 0
M  V30 25 C -1.5209 1.15 -2.1344 0
M  V30 26 C -1.4041 2.0953 -3.3473 0
M  V30 27 C -1.9997 1.5349 -4.6178 0
M  V30 28 C -1.2683 0.6523 -5.4191 0
M  V30 29 C -3.2997 1.88 -5.0098 0
M  V30 30 C -1.8249 0.1336 -6.5907 0
M  V30 31 C -3.8552 1.3596 -6.1849 0
M  V30 32 C -3.1185 0.4837 -6.9817 0
M  V30 33 O -3.5406 -0.0935 -8.1478 0
M  V30 34 C -4.8564 0.2245 -8.5816 0
M  V30 35 H -2.9763 0.2442 5.5693 0
M  V30 36 H -0.3358 -3.0007 6.4761 0
M  V30 37 H -1.0807 1.5692 4.6811 0
M  V30 38 H 1.5864 -1.7171 5.5986 0
M  V30 39 H 2.1319 1.2338 5.369 0
M  V30 40 H 1.1944 1.7129 3.9565 0
M  V30 41 H 0.1637 0.3234 2.2746 0
M  V30 42 H 4.1824 0.2976 5.9856 0
M  V30 43 H 1.2532 -1.4157 0.1812 0
M  V30 44 H 5.8427 -1.818 1.7643 0
M  V30 45 H 6.4959 -0.5999 5.8458 0
M  V30 46 H 0.7412 1.5743 -0.2926 0
M  V30 47 H 2.2569 0.7233 -0.5189 0
M  V30 48 H -1.3867 0.0823 0.5404 0
M  V30 49 H -1.0809 -1.6209 0.8348 0
M  V30 50 H 7.3238 -1.6461 3.7663 0
M  V30 51 H 1.3456 -0.6379 -2.3206 0
M  V30 52 H 1.1081 1.0439 -2.6874 0
M  V30 53 H -0.5882 -2.0274 -1.5314 0
M  V30 54 H -2.16 -1.2887 -1.379 0
M  V30 55 H -1.3253 1.7276 -1.2234 0
M  V30 56 H -2.57 0.8303 -2.0718 0
M  V30 57 H -1.9264 3.0297 -3.101 0
M  V30 58 H -0.3664 2.3955 -3.5309 0
M  V30 59 H -0.2632 0.3537 -5.1301 0
M  V30 60 H -3.8936 2.5594 -4.4025 0
M  V30 61 H -1.2446 -0.5538 -7.2008 0
M  V30 62 H -4.8645 1.6586 -6.4462 0
M  V30 63 H -5.604 -0.1083 -7.8538 0
M  V30 64 H -5.0397 -0.3142 -9.5163 0
M  V30 65 H -4.9558 1.2951 -8.7899 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 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 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 6 7
M  V30 35 1 12 14
M  V30 36 1 18 21
M  V30 37 1 23 24
M  V30 38 1 31 32
M  V30 39 1 3 35
M  V30 40 1 4 36
M  V30 41 1 5 37
M  V30 42 1 6 38
M  V30 43 1 8 39
M  V30 44 1 8 40
M  V30 45 1 13 41
M  V30 46 1 15 42
M  V30 47 1 16 43
M  V30 48 1 17 44
M  V30 49 1 18 45
M  V30 50 1 19 46
M  V30 51 1 19 47
M  V30 52 1 20 48
M  V30 53 1 20 49
M  V30 54 1 21 50
M  V30 55 1 22 51
M  V30 56 1 22 52
M  V30 57 1 23 53
M  V30 58 1 23 54
M  V30 59 1 25 55
M  V30 60 1 25 56
M  V30 61 1 26 57
M  V30 62 1 26 58
M  V30 63 1 28 59
M  V30 64 1 29 60
M  V30 65 1 30 61
M  V30 66 1 31 62
M  V30 67 1 34 63
M  V30 68 1 34 64
M  V30 69 1 34 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2247

>  <SMILES>
COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

>  <DRUGBANK_ID>
DB00637

$$$$
DB00586
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.9614 -0.3267 2.8613 0
M  V30 2 C 1.9538 -1.4152 1.5131 0
M  V30 3 C 1.2221 -1.1137 0.343 0
M  V30 4 C 2.6905 -2.5984 1.6373 0
M  V30 5 N 0.4463 0.0693 0.2975 0
M  V30 6 C 1.2788 -2.0522 -0.708 0
M  V30 7 C 2.7172 -3.5141 0.5912 0
M  V30 8 C -0.884 0.2708 -0.1268 0
M  V30 9 Cl 0.54 -1.7737 -2.251 0
M  V30 10 C 2.0169 -3.2384 -0.5802 0
M  V30 11 C -1.279 1.5153 -0.662 0
M  V30 12 C -1.8424 -0.746 0.007 0
M  V30 13 C -2.6222 1.7091 -1.0357 0
M  V30 14 C -0.2874 2.6346 -0.9035 0
M  V30 15 C -3.1696 -0.5408 -0.3715 0
M  V30 16 C -3.56 0.6881 -0.8896 0
M  V30 17 C 0.28 3.2456 0.3524 0
M  V30 18 O 0.5471 2.6786 1.4006 0
M  V30 19 O 0.5592 4.5584 0.208 0
M  V30 20 H 3.2416 -2.8087 2.5508 0
M  V30 21 H 0.7387 0.7783 0.979 0
M  V30 22 H 3.2889 -4.4343 0.683 0
M  V30 23 H 2.0572 -3.9474 -1.4043 0
M  V30 24 H -1.5636 -1.7077 0.4291 0
M  V30 25 H -2.9464 2.6588 -1.4565 0
M  V30 26 H 0.5435 2.2667 -1.5165 0
M  V30 27 H -0.7732 3.4312 -1.4808 0
M  V30 28 H -3.8957 -1.3407 -0.256 0
M  V30 29 H -4.593 0.8507 -1.1857 0
M  V30 30 H 0.9382 4.8171 1.0746 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 7 10
M  V30 20 1 15 16
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 7 22
M  V30 24 1 10 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3033

>  <SMILES>
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

>  <DRUGBANK_ID>
DB00586

$$$$
DB00655
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7064 3.1417 -0.4023 0
M  V30 2 C 2.9405 2.4756 0.281 0
M  V30 3 C 1.6244 1.8987 -0.2079 0 CFG=2
M  V30 4 C 3.1769 2.1489 1.746 0
M  V30 5 C 1.5153 0.723 0.7855 0 CFG=1
M  V30 6 C 1.6113 1.3204 -1.6185 0
M  V30 7 C 0.5733 3.0138 -0.0554 0
M  V30 8 C 1.9366 1.324 2.1216 0
M  V30 9 C 0.1696 0.0113 0.6553 0 CFG=1
M  V30 10 C 0.342 0.4826 -1.868 0
M  V30 11 C 0.0732 -0.5933 -0.7799 0 CFG=2
M  V30 12 C -0.0109 -1.1102 1.6791 0
M  V30 13 C -1.219 -1.3863 -0.9581 0
M  V30 14 C -1.4216 -1.6831 1.5773 0
M  V30 15 C -1.8874 -1.9299 0.1621 0
M  V30 16 C -1.7265 -1.6699 -2.2389 0
M  V30 17 C -3.0586 -2.6888 -0.0184 0
M  V30 18 C -2.8849 -2.4312 -2.4065 0
M  V30 19 C -3.5446 -2.9314 -1.2969 0
M  V30 20 O -4.6734 -3.6667 -1.5035 0
M  V30 21 H 4.0882 1.5504 1.8317 0
M  V30 22 H 3.2507 3.0595 2.3444 0
M  V30 23 H 2.2932 -0.0206 0.5399 0
M  V30 24 H 2.4955 0.6887 -1.7753 0
M  V30 25 H 1.6778 2.1196 -2.3668 0
M  V30 26 H -0.4465 2.664 -0.2351 0
M  V30 27 H 0.5927 3.4743 0.9381 0
M  V30 28 H 0.7709 3.8202 -0.7722 0
M  V30 29 H 1.1524 1.961 2.5448 0
M  V30 30 H 2.1849 0.5621 2.8669 0
M  V30 31 H -0.6437 0.7324 0.8079 0
M  V30 32 H 0.4578 0.0075 -2.849 0
M  V30 33 H -0.5271 1.1467 -1.9505 0
M  V30 34 H 0.8782 -1.3377 -0.8806 0
M  V30 35 H 0.1481 -0.7459 2.7 0
M  V30 36 H 0.7278 -1.9026 1.5037 0
M  V30 37 H -2.1254 -0.9818 2.044 0
M  V30 38 H -1.4616 -2.618 2.1494 0
M  V30 39 H -1.2285 -1.3113 -3.135 0
M  V30 40 H -3.5777 -3.0844 0.8499 0
M  V30 41 H -3.2657 -2.6347 -3.4032 0
M  V30 42 H -5.0205 -3.9482 -0.6416 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 5 8
M  V30 21 1 10 11
M  V30 22 1 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 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 16 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 20 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5870

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

>  <DRUGBANK_ID>
DB00655

$$$$
DB00812
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 -2.5446 1.4307 0.1588 0
M  V30 2 C -1.4036 0.9973 0.238 0
M  V30 3 N -0.972 -0.2323 0.7384 0
M  V30 4 C -0.1685 1.7715 -0.1589 0
M  V30 5 N 0.4262 -0.3364 0.6584 0
M  V30 6 C -1.8 -1.0732 1.5175 0
M  V30 7 C 0.9811 0.8426 0.1555 0
M  V30 8 C -0.2216 2.1503 -1.6401 0
M  V30 9 C 1.1489 -1.55 0.7269 0
M  V30 10 C -3.0717 -1.4289 1.0519 0
M  V30 11 C -1.3701 -1.5573 2.7598 0
M  V30 12 O 2.1587 1.1017 -0.0471 0
M  V30 13 C 0.7204 3.3104 -1.9775 0
M  V30 14 C 2.3995 -1.5849 1.3555 0
M  V30 15 C 0.6349 -2.7269 0.1675 0
M  V30 16 C -3.8949 -2.2648 1.8099 0
M  V30 17 C -2.1937 -2.3947 3.5158 0
M  V30 18 C 0.6293 3.6857 -3.457 0
M  V30 19 C 3.1186 -2.7795 1.4346 0
M  V30 20 C 1.3544 -3.9213 0.2492 0
M  V30 21 C -3.4545 -2.7492 3.0399 0
M  V30 22 C 1.5609 4.8379 -3.7978 0
M  V30 23 C 2.5946 -3.9472 0.8839 0
M  V30 24 H -0.1002 2.6497 0.4929 0
M  V30 25 H 0.0327 1.2813 -2.2609 0
M  V30 26 H -1.2432 2.4408 -1.9162 0
M  V30 27 H -3.4353 -1.0586 0.0959 0
M  V30 28 H -0.3966 -1.2842 3.1579 0
M  V30 29 H 1.7542 3.0398 -1.7365 0
M  V30 30 H 0.4629 4.1816 -1.3628 0
M  V30 31 H 2.8271 -0.6832 1.7884 0
M  V30 32 H -0.324 -2.7287 -0.3436 0
M  V30 33 H -4.8814 -2.5333 1.4405 0
M  V30 34 H -1.8514 -2.7673 4.4781 0
M  V30 35 H 0.8869 2.8194 -4.0773 0
M  V30 36 H -0.3995 3.9698 -3.707 0
M  V30 37 H 4.0899 -2.7957 1.9227 0
M  V30 38 H 0.9473 -4.8305 -0.1859 0
M  V30 39 H -4.0964 -3.3983 3.6302 0
M  V30 40 H 1.4794 5.0898 -4.8598 0
M  V30 41 H 1.3094 5.7309 -3.2166 0
M  V30 42 H 2.6029 4.5745 -3.5901 0
M  V30 43 H 3.1558 -4.8763 0.9443 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 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 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 5 7
M  V30 24 1 17 21
M  V30 25 1 20 23
M  V30 26 1 4 24
M  V30 27 1 8 25
M  V30 28 1 8 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 13 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 15 32
M  V30 35 1 16 33
M  V30 36 1 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 21 39
M  V30 42 1 22 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 23 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4781

>  <SMILES>
CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00812

$$$$
DB00799
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.6964 6.3122 1.2115 0
M  V30 2 C 1.034 4.7014 0.8168 0
M  V30 3 C 3.3749 5.875 1.71 0
M  V30 4 C 1.615 3.4729 1.1878 0
M  V30 5 C -0.1658 4.7172 0.0815 0
M  V30 6 C 3.3384 4.6965 2.6623 0
M  V30 7 C 0.9722 2.2876 0.7552 0
M  V30 8 C 2.9161 3.3631 1.9954 0
M  V30 9 C -0.7892 3.5347 -0.3144 0
M  V30 10 C -0.2154 2.3156 0.018 0
M  V30 11 C 4.0407 2.872 1.0555 0
M  V30 12 C 2.772 2.3404 3.1516 0
M  V30 13 C -0.8322 1.0924 -0.3916 0
M  V30 14 C -1.3415 0.0584 -0.7307 0
M  V30 15 C -1.9423 -1.1723 -1.1305 0
M  V30 16 N -1.1921 -2.2727 -0.9016 0
M  V30 17 C -3.2032 -1.2039 -1.7077 0
M  V30 18 C -1.7296 -3.4641 -1.2686 0
M  V30 19 C -3.7297 -2.4424 -2.0745 0
M  V30 20 C -2.9825 -3.603 -1.8533 0
M  V30 21 C -3.5432 -4.9153 -2.2433 0
M  V30 22 O -4.6422 -5.0474 -2.7578 0
M  V30 23 O -2.6755 -5.9139 -1.9499 0
M  V30 24 C -3.1455 -7.2228 -2.2982 0
M  V30 25 C -2.076 -8.2262 -1.9133 0
M  V30 26 H 3.8108 6.7442 2.2133 0
M  V30 27 H 3.9854 5.6758 0.8249 0
M  V30 28 H -0.6254 5.6644 -0.197 0
M  V30 29 H 2.671 4.928 3.5054 0
M  V30 30 H 4.3381 4.5801 3.1029 0
M  V30 31 H 1.4035 1.3152 0.9865 0
M  V30 32 H -1.7129 3.579 -0.8852 0
M  V30 33 H 5.0056 2.8428 1.5745 0
M  V30 34 H 3.843 1.8597 0.6835 0
M  V30 35 H 4.1506 3.5167 0.1767 0
M  V30 36 H 3.6695 2.3311 3.7818 0
M  V30 37 H 1.9166 2.5861 3.7922 0
M  V30 38 H 2.6328 1.3152 2.7932 0
M  V30 39 H -3.7681 -0.292 -1.871 0
M  V30 40 H -1.091 -4.3197 -1.0656 0
M  V30 41 H -4.7166 -2.4987 -2.5294 0
M  V30 42 H -3.3306 -7.2739 -3.377 0
M  V30 43 H -4.071 -7.4402 -1.7532 0
M  V30 44 H -2.3892 -9.2444 -2.1603 0
M  V30 45 H -1.1377 -8.0083 -2.4341 0
M  V30 46 H -1.8645 -8.1715 -0.8402 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 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 3 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 6 8
M  V30 26 1 9 10
M  V30 27 1 19 20
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 11 33
M  V30 36 1 11 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 17 39
M  V30 42 1 18 40
M  V30 43 1 19 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5381

>  <SMILES>
CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1

>  <DRUGBANK_ID>
DB00799

$$$$
DB00636
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.8203 2.309 1.1938 0
M  V30 2 C 4.3813 1.5298 0.6631 0
M  V30 3 C 3.4808 2.2177 -0.1492 0
M  V30 4 C 4.1314 0.2095 1.0354 0
M  V30 5 C 2.3138 1.5837 -0.5798 0
M  V30 6 C 2.9637 -0.4225 0.6035 0
M  V30 7 C 2.0406 0.2791 -0.1702 0
M  V30 8 O 0.9318 -0.3559 -0.6471 0
M  V30 9 C -0.267 -0.294 0.164 0
M  V30 10 C -1.3442 -1.0289 -0.6691 0
M  V30 11 C -0.7462 1.1474 0.3881 0
M  V30 12 C -0.095 -1.0448 1.4915 0
M  V30 13 O -1.1745 -1.5174 -1.7797 0
M  V30 14 O -2.5386 -1.0592 -8.0E-4 0
M  V30 15 C -3.6226 -1.7119 -0.6787 0
M  V30 16 C -4.3308 -0.7321 -1.595 0
M  V30 17 H 3.6866 3.2382 -0.4599 0
M  V30 18 H 4.8449 -0.335 1.6477 0
M  V30 19 H 1.6263 2.1055 -1.2395 0
M  V30 20 H 2.7843 -1.4617 0.8634 0
M  V30 21 H -0.845 1.677 -0.5661 0
M  V30 22 H -1.718 1.1826 0.8923 0
M  V30 23 H -0.0427 1.7151 1.0059 0
M  V30 24 H 0.6222 -0.5422 2.1482 0
M  V30 25 H 0.2775 -2.0606 1.3175 0
M  V30 26 H -1.0369 -1.1227 2.045 0
M  V30 27 H -4.3168 -2.0613 0.0925 0
M  V30 28 H -3.2774 -2.5972 -1.2245 0
M  V30 29 H -5.1955 -1.2022 -2.0716 0
M  V30 30 H -4.6701 0.1437 -1.0323 0
M  V30 31 H -3.657 -0.3666 -2.3762 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 6 7
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 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 END CTAB
M  END
>  <Molecule Name>
2796

>  <SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00636

$$$$
DB00682
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8831 1.9275 -2.0883 0
M  V30 2 C -0.4867 2.0202 -0.931 0
M  V30 3 O -0.0656 3.2455 -0.4353 0
M  V30 4 C -0.4785 0.8572 0.0046 0
M  V30 5 C 0.4684 3.3807 0.8541 0
M  V30 6 C -0.0251 1.0166 1.2617 0
M  V30 7 C -1.0571 -0.4274 -0.5945 0 CFG=1
M  V30 8 C 0.5313 2.2948 1.7204 0
M  V30 9 C 0.952 4.6431 1.2004 0
M  V30 10 O -0.0568 -0.0213 2.172 0
M  V30 11 C 0.0161 -1.1921 -1.3707 0
M  V30 12 C -1.7996 -1.3539 0.3898 0
M  V30 13 C 1.1491 2.4921 2.9641 0
M  V30 14 C 1.5368 4.8287 2.4486 0
M  V30 15 C -0.0685 -1.287 -2.7686 0
M  V30 16 C 1.1017 -1.8015 -0.7204 0
M  V30 17 C -2.7298 -2.2963 -0.3469 0
M  V30 18 C 1.6425 3.7521 3.3271 0
M  V30 19 C 0.897 -1.9861 -3.4945 0
M  V30 20 C 2.0659 -2.5005 -1.4488 0
M  V30 21 O -3.8023 -1.9009 -0.806 0
M  V30 22 C -2.2895 -3.7276 -0.5087 0
M  V30 23 C 1.9619 -2.5949 -2.8346 0
M  V30 24 H -1.8293 -0.1202 -1.3147 0
M  V30 25 H 0.8821 5.4685 0.4973 0
M  V30 26 H -0.1898 0.3508 3.0607 0
M  V30 27 H -1.1261 -1.9527 1.012 0
M  V30 28 H -2.4314 -0.7711 1.0725 0
M  V30 29 H 1.2851 1.6765 3.6686 0
M  V30 30 H 1.9231 5.8052 2.7304 0
M  V30 31 H -0.886 -0.8064 -3.305 0
M  V30 32 H 1.2102 -1.7325 0.3599 0
M  V30 33 H 2.1192 3.8899 4.2953 0
M  V30 34 H 0.8194 -2.0481 -4.577 0
M  V30 35 H 2.9023 -2.9666 -0.9346 0
M  V30 36 H -3.0924 -4.3061 -0.9747 0
M  V30 37 H -1.4042 -3.7805 -1.1444 0
M  V30 38 H -2.0763 -4.1591 0.4724 0
M  V30 39 H 2.7149 -3.1351 -3.4021 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 6 8
M  V30 24 1 14 18
M  V30 25 1 20 23
M  V30 26 1 7 24
M  V30 27 1 9 25
M  V30 28 1 10 26
M  V30 29 1 12 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 18 33
M  V30 36 1 19 34
M  V30 37 1 20 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 22 38
M  V30 41 1 23 39
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>
54678486

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

>  <DRUGBANK_ID>
DB00682

$$$$
DB00163
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0943 4.6183 -2.7376 0
M  V30 2 C -1.9892 5.6361 -2.9509 0
M  V30 3 C -0.7638 4.2539 -1.3839 0 CFG=1
M  V30 4 C -2.7833 6.1863 -1.9296 0
M  V30 5 C -2.0811 6.0997 -4.2795 0
M  V30 6 C -2.0182 4.2715 -0.5062 0
M  V30 7 C -0.2038 2.811 -1.5005 0
M  V30 8 C 0.3324 5.2066 -0.8782 0
M  V30 9 C -3.6452 7.2682 -2.2224 0
M  V30 10 C -2.6823 5.6376 -0.5308 0
M  V30 11 C -2.9422 7.1771 -4.5786 0
M  V30 12 C -1.2235 5.4791 -5.3559 0
M  V30 13 C 0.2598 2.1612 -0.1916 0
M  V30 14 C -3.738 7.7135 -3.5534 0
M  V30 15 C -4.4696 7.9148 -1.1379 0
M  V30 16 C -3.0563 7.7126 -5.9836 0
M  V30 17 C 0.8111 0.7523 -0.4454 0
M  V30 18 O -4.6263 8.698 -3.9046 0
M  V30 19 C 1.1593 -0.0229 0.8449 0 CFG=1
M  V30 20 C 1.5181 -1.479 0.4733 0
M  V30 21 C 2.2898 0.6563 1.6236 0
M  V30 22 C 1.7006 -2.4002 1.6855 0
M  V30 23 C 1.9123 -3.8541 1.2466 0
M  V30 24 C 1.9622 -4.8586 2.4195 0 CFG=1
M  V30 25 C 1.9819 -6.2944 1.8495 0
M  V30 26 C 3.1623 -4.599 3.3351 0
M  V30 27 C 1.8475 -7.386 2.9176 0
M  V30 28 C 1.7186 -8.7718 2.2754 0
M  V30 29 C 1.7121 -9.9236 3.2975 0
M  V30 30 C 1.7283 -11.2673 2.5647 0
M  V30 31 C 0.5077 -9.8637 4.2381 0
M  V30 32 H -2.7366 3.5329 -0.8876 0
M  V30 33 H -1.7944 4.0005 0.5311 0
M  V30 34 H -0.9686 2.1745 -1.9674 0
M  V30 35 H 0.6309 2.8135 -2.2155 0
M  V30 36 H 0.044 6.2577 -0.984 0
M  V30 37 H 0.5741 5.0284 0.1738 0
M  V30 38 H 1.2477 5.0892 -1.4698 0
M  V30 39 H -2.114 6.3423 0.0876 0
M  V30 40 H -3.6804 5.5335 -0.0892 0
M  V30 41 H -0.3236 6.083 -5.508 0
M  V30 42 H -1.7712 5.4019 -6.3006 0
M  V30 43 H -0.9193 4.4576 -5.1078 0
M  V30 44 H -0.5754 2.0947 0.513 0
M  V30 45 H 1.0348 2.7807 0.2681 0
M  V30 46 H -5.4468 7.4272 -1.0705 0
M  V30 47 H -3.9774 7.8631 -0.1623 0
M  V30 48 H -4.6142 8.9829 -1.3315 0
M  V30 49 H -3.459 8.7301 -6.0083 0
M  V30 50 H -2.0734 7.7705 -6.4622 0
M  V30 51 H -3.7108 7.0667 -6.5769 0
M  V30 52 H 1.6983 0.8186 -1.0879 0
M  V30 53 H 0.0589 0.1828 -1.0063 0
M  V30 54 H -5.3643 8.6907 -3.276 0
M  V30 55 H 0.267 -0.0425 1.484 0
M  V30 56 H 2.4318 -1.4918 -0.1345 0
M  V30 57 H 0.7171 -1.8887 -0.1554 0
M  V30 58 H 2.0208 1.6765 1.9123 0
M  V30 59 H 3.2076 0.7019 1.0281 0
M  V30 60 H 2.5132 0.1235 2.5524 0
M  V30 61 H 0.8169 -2.3366 2.3312 0
M  V30 62 H 2.563 -2.0669 2.2694 0
M  V30 63 H 2.8356 -3.9257 0.6578 0
M  V30 64 H 1.0901 -4.1368 0.5766 0
M  V30 65 H 1.0464 -4.7381 3.0128 0
M  V30 66 H 2.9065 -6.4532 1.2801 0
M  V30 67 H 1.1527 -6.4033 1.1385 0
M  V30 68 H 3.1285 -3.5935 3.7645 0
M  V30 69 H 4.1056 -4.7046 2.7893 0
M  V30 70 H 3.1788 -5.2933 4.1802 0
M  V30 71 H 0.9676 -7.175 3.5349 0
M  V30 72 H 2.7231 -7.38 3.5752 0
M  V30 73 H 0.8042 -8.8089 1.6696 0
M  V30 74 H 2.5591 -8.9176 1.5846 0
M  V30 75 H 2.6245 -9.8612 3.9039 0
M  V30 76 H 2.6078 -11.3471 1.9171 0
M  V30 77 H 0.8358 -11.3914 1.942 0
M  V30 78 H 1.7634 -12.0988 3.2765 0
M  V30 79 H 0.5391 -8.9711 4.8699 0
M  V30 80 H -0.4333 -9.8534 3.678 0
M  V30 81 H 0.4934 -10.7317 4.9062 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 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 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 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 6 10
M  V30 32 1 11 14
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 8 38
M  V30 40 1 10 39
M  V30 41 1 10 40
M  V30 42 1 12 41
M  V30 43 1 12 42
M  V30 44 1 12 43
M  V30 45 1 13 44
M  V30 46 1 13 45
M  V30 47 1 15 46
M  V30 48 1 15 47
M  V30 49 1 15 48
M  V30 50 1 16 49
M  V30 51 1 16 50
M  V30 52 1 16 51
M  V30 53 1 17 52
M  V30 54 1 17 53
M  V30 55 1 18 54
M  V30 56 1 19 55
M  V30 57 1 20 56
M  V30 58 1 20 57
M  V30 59 1 21 58
M  V30 60 1 21 59
M  V30 61 1 21 60
M  V30 62 1 22 61
M  V30 63 1 22 62
M  V30 64 1 23 63
M  V30 65 1 23 64
M  V30 66 1 24 65
M  V30 67 1 25 66
M  V30 68 1 25 67
M  V30 69 1 26 68
M  V30 70 1 26 69
M  V30 71 1 26 70
M  V30 72 1 27 71
M  V30 73 1 27 72
M  V30 74 1 28 73
M  V30 75 1 28 74
M  V30 76 1 29 75
M  V30 77 1 30 76
M  V30 78 1 30 77
M  V30 79 1 30 78
M  V30 80 1 31 79
M  V30 81 1 31 80
M  V30 82 1 31 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 19 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
14985

>  <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

>  <DRUGBANK_ID>
DB00163

$$$$
DB00296
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3923 2.5129 0.3138 0
M  V30 2 C -0.4748 1.2909 0.3862 0
M  V30 3 N -0.8644 0.4451 -0.6422 0
M  V30 4 C -0.207 0.4985 1.6944 0 CFG=1
M  V30 5 C -1.188 0.855 -1.9469 0
M  V30 6 N 0.517 -0.7711 1.3704 0
M  V30 7 C 0.4752 1.3516 2.7741 0
M  V30 8 C -2.246 1.7527 -2.1948 0
M  V30 9 C -0.4696 0.2887 -3.022 0
M  V30 10 C 1.9397 -0.5011 1.0872 0
M  V30 11 C 0.3099 -1.7782 2.426 0
M  V30 12 C 1.9532 1.5911 2.4833 0
M  V30 13 C -2.5219 2.1287 -3.52 0
M  V30 14 C -3.0941 2.3489 -1.1047 0
M  V30 15 C -0.7838 0.6719 -4.3346 0
M  V30 16 C 0.6501 -0.6915 -2.8018 0
M  V30 17 C 2.6678 0.2812 2.1798 0
M  V30 18 C 0.7696 -3.1946 2.0505 0
M  V30 19 C -1.7981 1.5922 -4.5813 0
M  V30 20 C 0.1185 -3.7199 0.7787 0
M  V30 21 H -0.6531 -0.5348 -0.4758 0
M  V30 22 H -1.217 0.2497 2.0513 0
M  V30 23 H -0.032 2.3179 2.88 0
M  V30 24 H 0.3834 0.8478 3.7446 0
M  V30 25 H 2.0053 0.0691 0.1522 0
M  V30 26 H 2.4795 -1.4304 0.8779 0
M  V30 27 H -0.7642 -1.8464 2.6435 0
M  V30 28 H 0.7935 -1.4853 3.3649 0
M  V30 29 H 2.4266 2.0855 3.3389 0
M  V30 30 H 2.0576 2.2699 1.6284 0
M  V30 31 H -3.3159 2.8422 -3.7308 0
M  V30 32 H -2.6513 3.2821 -0.7451 0
M  V30 33 H -4.1014 2.5702 -1.4757 0
M  V30 34 H -3.2223 1.6558 -0.2677 0
M  V30 35 H -0.2314 0.2604 -5.1763 0
M  V30 36 H 0.2839 -1.5808 -2.2794 0
M  V30 37 H 1.4517 -0.2263 -2.2203 0
M  V30 38 H 1.0841 -1.027 -3.7498 0
M  V30 39 H 2.7465 -0.3204 3.0926 0
M  V30 40 H 3.6933 0.4933 1.856 0
M  V30 41 H 1.8593 -3.2385 1.9511 0
M  V30 42 H 0.5118 -3.8687 2.8767 0
M  V30 43 H -2.0273 1.8904 -5.6009 0
M  V30 44 H 0.418 -4.7582 0.6046 0
M  V30 45 H -0.973 -3.6907 0.8557 0
M  V30 46 H 0.4189 -3.1352 -0.0959 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 18 20
M  V30 20 1 12 17
M  V30 21 1 15 19
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 7 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 14 32
M  V30 34 1 14 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 16 38
M  V30 40 1 17 39
M  V30 41 1 17 40
M  V30 42 1 18 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 20 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>
175805

>  <SMILES>
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

>  <DRUGBANK_ID>
DB00296

$$$$
DB00297
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.098 2.6683 0.0784 0
M  V30 2 C -0.9245 1.4583 0.1839 0
M  V30 3 N -0.8558 0.5568 -0.8684 0
M  V30 4 C -0.8151 0.7329 1.5525 0 CFG=1
M  V30 5 C -0.933 0.8958 -2.2301 0
M  V30 6 N 0.2296 -0.3356 1.4687 0
M  V30 7 C -0.624 1.7061 2.7252 0
M  V30 8 C -2.0674 1.5385 -2.7653 0
M  V30 9 C 0.1309 0.5117 -3.0746 0
M  V30 10 C 1.5818 0.2523 1.5238 0
M  V30 11 C 2.0E-4 -1.3767 2.4856 0
M  V30 12 C 0.7891 2.2768 2.7881 0
M  V30 13 C -2.0867 1.8551 -4.1338 0
M  V30 14 C -3.2645 1.9223 -1.9391 0
M  V30 15 C 0.0706 0.8264 -4.4405 0
M  V30 16 C 1.3478 -0.199 -2.5479 0
M  V30 17 C 1.8285 1.1659 2.7239 0
M  V30 18 C 0.8421 -2.6483 2.2945 0
M  V30 19 C -1.0274 1.5013 -4.965 0
M  V30 20 C 0.6515 -3.293 0.9195 0
M  V30 21 C 1.4348 -4.5911 0.8023 0
M  V30 22 H -0.4806 -0.352 -0.6115 0
M  V30 23 H -1.8003 0.258 1.6673 0
M  V30 24 H -1.3431 2.5314 2.6628 0
M  V30 25 H -0.8359 1.1837 3.6666 0
M  V30 26 H 1.745 0.8339 0.6078 0
M  V30 27 H 2.3489 -0.5281 1.4911 0
M  V30 28 H -1.0513 -1.6896 2.4405 0
M  V30 29 H 0.1616 -0.9936 3.4996 0
M  V30 30 H 0.9171 2.8555 3.7097 0
M  V30 31 H 0.9458 2.9714 1.9542 0
M  V30 32 H -2.9406 2.3766 -4.5613 0
M  V30 33 H -3.1371 2.9279 -1.5282 0
M  V30 34 H -4.1742 1.9165 -2.5503 0
M  V30 35 H -3.4388 1.2117 -1.1254 0
M  V30 36 H 0.887 0.5542 -5.1056 0
M  V30 37 H 1.0668 -1.1546 -2.0943 0
M  V30 38 H 1.8601 0.4236 -1.8085 0
M  V30 39 H 2.0647 -0.4164 -3.3469 0
M  V30 40 H 1.8131 0.587 3.6544 0
M  V30 41 H 2.8286 1.6081 2.6474 0
M  V30 42 H 0.5481 -3.3675 3.0698 0
M  V30 43 H 1.9036 -2.4368 2.4653 0
M  V30 44 H -1.0604 1.7496 -6.0224 0
M  V30 45 H -0.4116 -3.4979 0.7487 0
M  V30 46 H 0.9825 -2.6101 0.1295 0
M  V30 47 H 1.2862 -5.0351 -0.1868 0
M  V30 48 H 2.5067 -4.4157 0.9385 0
M  V30 49 H 1.1067 -5.317 1.5531 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 12 17
M  V30 22 1 15 19
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 7 24
M  V30 26 1 7 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 17 40
M  V30 42 1 17 41
M  V30 43 1 18 42
M  V30 44 1 18 43
M  V30 45 1 19 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2474

>  <SMILES>
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

>  <DRUGBANK_ID>
DB00297

$$$$
DB00745
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.5663 -1.6998 0.5663 0 CFG=2
M  V30 2 O -1.6151 -2.472 -0.188 0
M  V30 3 C -0.1321 -0.1936 -0.423 0
M  V30 4 C 1.0105 -2.5738 0.3189 0
M  V30 5 C 1.0414 0.573 0.1738 0
M  V30 6 C -1.3291 0.7123 -0.7027 0
M  V30 7 C 0.9876 -3.9488 0.9455 0
M  V30 8 C 2.1831 0.8154 -0.6101 0
M  V30 9 C 1.0184 1.0629 1.4906 0
M  V30 10 C -1.4475 1.3139 -1.9694 0
M  V30 11 C -2.2987 1.0176 0.2674 0
M  V30 12 O 1.8674 -4.3473 1.7037 0
M  V30 13 N -0.0287 -4.7745 0.5649 0
M  V30 14 C 3.2748 1.5097 -0.0856 0
M  V30 15 C 2.112 1.7569 2.012 0
M  V30 16 C -2.5084 2.1743 -2.2605 0
M  V30 17 C -3.3599 1.8778 -0.0262 0
M  V30 18 C 3.2397 1.9775 1.2253 0
M  V30 19 C -3.4652 2.4545 -1.2892 0
M  V30 20 H 0.1772 -0.6179 -1.388 0
M  V30 21 H 1.2055 -2.6774 -0.7525 0
M  V30 22 H 1.8139 -1.9985 0.786 0
M  V30 23 H 2.2332 0.4673 -1.64 0
M  V30 24 H 0.1482 0.9148 2.1265 0
M  V30 25 H -0.7094 1.1171 -2.7441 0
M  V30 26 H -2.2486 0.5877 1.2648 0
M  V30 27 H -0.0723 -5.7076 0.9505 0
M  V30 28 H -0.8233 -4.4274 0.0302 0
M  V30 29 H 4.1525 1.6896 -0.7015 0
M  V30 30 H 2.0817 2.13 3.0329 0
M  V30 31 H -2.5868 2.6265 -3.2457 0
M  V30 32 H -4.1063 2.0963 0.7333 0
M  V30 33 H 4.0891 2.5199 1.6329 0
M  V30 34 H -4.2921 3.1224 -1.5153 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 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 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 15 18
M  V30 20 1 17 19
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 4 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 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 19 34
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>
4236

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

>  <DRUGBANK_ID>
DB00745

$$$$
DB00654
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8866 4.643 -4.9584 0
M  V30 2 C 1.1398 4.9891 -4.0551 0
M  V30 3 O 0.5482 6.2128 -3.9457 0
M  V30 4 C 0.7214 4.1301 -2.8851 0
M  V30 5 C 0.8458 7.1565 -4.9921 0
M  V30 6 C 1.3599 2.7433 -2.9378 0
M  V30 7 C 0.6358 8.5504 -4.413 0
M  V30 8 C -0.0859 6.9177 -6.1748 0
M  V30 9 C 0.9215 1.888 -1.7495 0
M  V30 10 C 1.5681 0.533 -1.7855 0
M  V30 11 C 0.9732 -0.6416 -2.0483 0
M  V30 12 C -0.4639 -0.8631 -2.4254 0
M  V30 13 C -1.3536 -1.2743 -1.2429 0 CFG=1
M  V30 14 C -2.8399 -1.3542 -1.6212 0 CFG=1
M  V30 15 C -1.0283 -2.6798 -0.6556 0 CFG=2
M  V30 16 O -3.0382 -2.0613 -2.844 0
M  V30 17 C -3.4288 -2.1813 -0.4874 0
M  V30 18 C -2.404 -3.3013 -0.3169 0 CFG=1
M  V30 19 C -0.1264 -2.5753 0.5906 0
M  V30 20 O -2.6836 -4.3465 -1.2478 0
M  V30 21 C 0.4079 -3.9453 1.0349 0
M  V30 22 C 1.3596 -3.9058 2.2409 0 CFG=1
M  V30 23 O 2.5416 -3.1822 1.9058 0
M  V30 24 C 0.7216 -3.3152 3.5027 0
M  V30 25 C 1.6252 -3.4929 4.7284 0
M  V30 26 C 0.9887 -2.9155 5.9692 0
M  V30 27 C 1.2568 -1.596 6.3571 0
M  V30 28 C 0.0988 -3.6819 6.7338 0
M  V30 29 C 0.6529 -1.0566 7.4941 0
M  V30 30 C -0.5043 -3.1406 7.8703 0
M  V30 31 C -0.2268 -1.8288 8.2504 0
M  V30 32 H -0.3701 4.0362 -2.9043 0
M  V30 33 H 1.0206 4.6399 -1.9624 0
M  V30 34 H 1.8931 7.0651 -5.3049 0
M  V30 35 H 2.4532 2.8417 -2.9466 0
M  V30 36 H 1.0832 2.2462 -3.8768 0
M  V30 37 H 0.8448 9.326 -5.1561 0
M  V30 38 H 1.2932 8.707 -3.5508 0
M  V30 39 H -0.391 8.6765 -4.0518 0
M  V30 40 H 0.0841 7.6526 -6.9676 0
M  V30 41 H 0.0641 5.9179 -6.5947 0
M  V30 42 H -1.1351 6.9724 -5.8637 0
M  V30 43 H 1.2102 2.379 -0.8119 0
M  V30 44 H -0.1707 1.81 -1.7276 0
M  V30 45 H 2.6336 0.5193 -1.5549 0
M  V30 46 H 1.5906 -1.5399 -2.0182 0
M  V30 47 H -0.4866 -1.6328 -3.2073 0
M  V30 48 H -0.8759 0.0391 -2.8928 0
M  V30 49 H -1.2559 -0.5232 -0.4454 0
M  V30 50 H -3.3136 -0.3704 -1.698 0
M  V30 51 H -0.5183 -3.2887 -1.4135 0
M  V30 52 H -2.8878 -1.4331 -3.5734 0
M  V30 53 H -4.4211 -2.5706 -0.7365 0
M  V30 54 H -3.4871 -1.58 0.4268 0
M  V30 55 H -2.4611 -3.7352 0.6848 0
M  V30 56 H -0.689 -2.1061 1.4063 0
M  V30 57 H 0.7209 -1.9185 0.3741 0
M  V30 58 H -2.8435 -3.911 -2.1122 0
M  V30 59 H -0.4271 -4.6149 1.2694 0
M  V30 60 H 0.9476 -4.3892 0.1885 0
M  V30 61 H 1.6729 -4.9359 2.4481 0
M  V30 62 H 2.3088 -2.2434 1.8104 0
M  V30 63 H 0.534 -2.2432 3.3632 0
M  V30 64 H -0.2475 -3.796 3.6844 0
M  V30 65 H 1.8365 -4.5571 4.8929 0
M  V30 66 H 2.5978 -3.0133 4.5627 0
M  V30 67 H 1.9407 -0.9814 5.7764 0
M  V30 68 H -0.1284 -4.7065 6.4483 0
M  V30 69 H 0.8699 -0.0338 7.7904 0
M  V30 70 H -1.1906 -3.7434 8.4593 0
M  V30 71 H -0.6958 -1.4088 9.1363 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 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 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 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 17 18
M  V30 32 1 30 31
M  V30 33 1 4 32
M  V30 34 1 4 33
M  V30 35 1 5 34
M  V30 36 1 6 35
M  V30 37 1 6 36
M  V30 38 1 7 37
M  V30 39 1 7 38
M  V30 40 1 7 39
M  V30 41 1 8 40
M  V30 42 1 8 41
M  V30 43 1 8 42
M  V30 44 1 9 43
M  V30 45 1 9 44
M  V30 46 1 10 45
M  V30 47 1 11 46
M  V30 48 1 12 47
M  V30 49 1 12 48
M  V30 50 1 13 49
M  V30 51 1 14 50
M  V30 52 1 15 51
M  V30 53 1 16 52
M  V30 54 1 17 53
M  V30 55 1 17 54
M  V30 56 1 18 55
M  V30 57 1 19 56
M  V30 58 1 19 57
M  V30 59 1 20 58
M  V30 60 1 21 59
M  V30 61 1 21 60
M  V30 62 1 22 61
M  V30 63 1 23 62
M  V30 64 1 24 63
M  V30 65 1 24 64
M  V30 66 1 25 65
M  V30 67 1 25 66
M  V30 68 1 27 67
M  V30 69 1 28 68
M  V30 70 1 29 69
M  V30 71 1 30 70
M  V30 72 1 31 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 14 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311221

>  <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1

>  <DRUGBANK_ID>
DB00654

$$$$
DB00425
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1855 1.7391 -1.5018 0
M  V30 2 C -0.0281 1.5277 -1.4611 0
M  V30 3 N -0.8295 1.6652 -2.5926 0
M  V30 4 C -0.7264 1.1263 -0.1617 0
M  V30 5 C -2.2795 1.5441 -2.6026 0
M  V30 6 C -0.1979 1.8963 -3.882 0
M  V30 7 C 0.2113 0.4702 0.7999 0
M  V30 8 N 1.0594 1.1636 1.6456 0
M  V30 9 C 0.4346 -0.8653 1.096 0
M  V30 10 C 1.6812 0.2153 2.4536 0
M  V30 11 C 1.3006 2.5349 1.7633 0
M  V30 12 N 1.3033 -1.0062 2.1496 0
M  V30 13 C -0.1932 -2.0036 0.4535 0
M  V30 14 C 2.5867 0.6904 3.4425 0
M  V30 15 C 2.1624 2.987 2.6949 0
M  V30 16 C -0.1929 -2.1429 -0.939 0
M  V30 17 C -0.7852 -2.9989 1.2376 0
M  V30 18 C 2.818 2.0115 3.5626 0
M  V30 19 C 2.4964 4.4326 2.8861 0
M  V30 20 C -0.807 -3.2458 -1.5395 0
M  V30 21 C -1.4 -4.1013 0.6376 0
M  V30 22 C -1.4301 -4.2246 -0.7563 0
M  V30 23 C -2.0533 -5.4284 -1.3981 0
M  V30 24 H -1.1732 2.024 0.2797 0
M  V30 25 H -1.5436 0.4301 -0.3745 0
M  V30 26 H -2.7117 1.7687 -1.6255 0
M  V30 27 H -2.6988 2.2466 -3.3293 0
M  V30 28 H -2.5385 0.5216 -2.8911 0
M  V30 29 H 0.8926 1.9092 -3.8172 0
M  V30 30 H -0.5401 2.8593 -4.2725 0
M  V30 31 H -0.4988 1.098 -4.5671 0
M  V30 32 H 0.7862 3.1917 1.0744 0
M  V30 33 H 3.0776 -0.034 4.0815 0
M  V30 34 H 0.3092 -1.4102 -1.5661 0
M  V30 35 H -0.7624 -2.9192 2.3226 0
M  V30 36 H 3.5124 2.3751 4.3147 0
M  V30 37 H 1.9535 5.0708 2.1807 0
M  V30 38 H 2.2333 4.7577 3.8983 0
M  V30 39 H 3.5671 4.6041 2.7333 0
M  V30 40 H -0.7831 -3.3415 -2.6225 0
M  V30 41 H -1.8477 -4.8655 1.2687 0
M  V30 42 H -2.4526 -5.1805 -2.3871 0
M  V30 43 H -1.3086 -6.2229 -1.5056 0
M  V30 44 H -2.8876 -5.8037 -0.7962 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 2 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 10 14
M  V30 14 2 11 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 2 20 22
M  V30 22 1 22 23
M  V30 23 2 10 12
M  V30 24 1 15 18
M  V30 25 1 21 22
M  V30 26 1 4 24
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 11 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 23 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5732

>  <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1

>  <DRUGBANK_ID>
DB00425

$$$$
DB00585
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4519 -0.2405 2.809 0
M  V30 2 C 3.6925 1.0377 1.6801 0
M  V30 3 C 1.7889 -0.2713 2.4076 0
M  V30 4 N 2.6093 1.4196 1.0305 0
M  V30 5 C 5.0726 1.6195 1.4698 0
M  V30 6 C 1.5119 0.6691 1.4323 0
M  V30 7 N 5.3306 2.9482 2.0658 0
M  V30 8 C 0.1808 0.9541 0.8155 0
M  V30 9 C 5.2436 2.9385 3.5224 0
M  V30 10 C 4.4763 3.9868 1.4942 0
M  V30 11 S -0.3463 -0.404 -0.2799 0
M  V30 12 C -1.8586 0.3715 -0.9534 0
M  V30 13 C -2.5639 -0.5255 -1.9812 0
M  V30 14 N -2.9192 -1.8084 -1.4025 0
M  V30 15 C -3.9065 -2.7083 -1.7747 0
M  V30 16 N -4.5494 -2.6154 -2.9919 0
M  V30 17 C -4.1902 -3.6717 -0.8677 0
M  V30 18 C -4.1501 -1.9447 -4.2017 0
M  V30 19 N -5.1871 -4.6965 -1.0578 0 CHG=1
M  V30 20 O -5.2876 -5.5165 -0.1344 0
M  V30 21 O -5.8771 -4.7109 -2.0876 0 CHG=-1
M  V30 22 H 1.1106 -0.9674 2.8801 0
M  V30 23 H 5.2479 1.6828 0.3875 0
M  V30 24 H 5.8366 0.9203 1.8342 0
M  V30 25 H 0.2362 1.8797 0.2329 0
M  V30 26 H -0.5686 1.0905 1.6023 0
M  V30 27 H 5.9034 2.1733 3.946 0
M  V30 28 H 4.2255 2.7603 3.8854 0
M  V30 29 H 5.5809 3.8991 3.9284 0
M  V30 30 H 3.4233 3.8744 1.7738 0
M  V30 31 H 4.5488 3.9943 0.401 0
M  V30 32 H 4.8075 4.9748 1.8341 0
M  V30 33 H -2.5364 0.5781 -0.1179 0
M  V30 34 H -1.5911 1.3216 -1.427 0
M  V30 35 H -3.4661 0.0044 -2.3043 0
M  V30 36 H -1.9199 -0.6739 -2.8547 0
M  V30 37 H -2.3302 -2.077 -0.6154 0
M  V30 38 H -5.3151 -3.2852 -3.121 0
M  V30 39 H -3.7167 -3.788 0.0942 0
M  V30 40 H -3.0897 -2.1068 -4.4166 0
M  V30 41 H -4.3587 -0.8732 -4.1487 0
M  V30 42 H -4.7208 -2.3441 -5.0465 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 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 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 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 4 6
M  V30 22 1 3 22
M  V30 23 1 5 23
M  V30 24 1 5 24
M  V30 25 1 8 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 9 28
M  V30 29 1 9 29
M  V30 30 1 10 30
M  V30 31 1 10 31
M  V30 32 1 10 32
M  V30 33 1 12 33
M  V30 34 1 12 34
M  V30 35 1 13 35
M  V30 36 1 13 36
M  V30 37 1 14 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 42 1 18 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4513

>  <SMILES>
CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

>  <DRUGBANK_ID>
DB00585

$$$$
DB00150
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 -0.5521 -4.5025 -0.2365 0
M  V30 2 C 0.2305 -3.5677 -0.1515 0
M  V30 3 O 1.4351 -3.7411 0.4311 0
M  V30 4 C -0.0135 -2.1274 -0.5978 0 CFG=1
M  V30 5 N -0.8454 -2.1248 -1.8268 0
M  V30 6 C -0.6657 -1.3812 0.5779 0
M  V30 7 C -0.8263 0.0903 0.3413 0
M  V30 8 C 0.2046 1.0835 0.3912 0
M  V30 9 C -2.0033 0.7496 0.0425 0
M  V30 10 C -0.3871 2.315 0.1104 0
M  V30 11 C 1.5906 1.0479 0.6493 0
M  V30 12 N -1.7265 2.0831 -0.0956 0
M  V30 13 C 0.3363 3.513 0.0718 0
M  V30 14 C 2.3293 2.2363 0.6144 0
M  V30 15 C 1.7086 3.4497 0.329 0
M  V30 16 H 1.4547 -4.6985 0.6413 0
M  V30 17 H 0.9519 -1.6817 -0.8626 0
M  V30 18 H -1.6995 -2.6528 -1.6389 0
M  V30 19 H -1.1377 -1.1652 -2.0145 0
M  V30 20 H -1.6456 -1.8243 0.8035 0
M  V30 21 H -0.0647 -1.5235 1.4863 0
M  V30 22 H -3.0142 0.3837 -0.0803 0
M  V30 23 H 2.0875 0.1088 0.8738 0
M  V30 24 H -2.404 2.8007 -0.3129 0
M  V30 25 H -0.1441 4.4605 -0.1488 0
M  V30 26 H 3.3979 2.2092 0.812 0
M  V30 27 H 2.2995 4.3626 0.3063 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 10 12
M  V30 16 1 14 15
M  V30 17 1 3 16
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 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 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>
6305

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

>  <DRUGBANK_ID>
DB00150

$$$$
DB00809
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0253 -2.6045 0.2365 0
M  V30 2 C -0.4782 -1.4983 0.1485 0
M  V30 3 N 0.3621 -1.2045 -0.9242 0
M  V30 4 C -0.6996 -0.4418 1.245 0 CFG=1
M  V30 5 C 0.9969 0.0932 -1.1623 0
M  V30 6 C 0.5622 -2.2308 -1.9481 0
M  V30 7 C -1.6192 0.6918 0.8136 0
M  V30 8 C -1.283 -1.1063 2.5051 0
M  V30 9 C 2.2408 0.3475 -0.3443 0
M  V30 10 C -0.4673 -2.1214 -3.0622 0
M  V30 11 C -1.3274 2.0073 1.2102 0
M  V30 12 C -2.7772 0.456 0.0566 0
M  V30 13 O -0.3814 -2.0725 3.0457 0
M  V30 14 C 2.642 1.6681 -0.1069 0
M  V30 15 C 3.0473 -0.6809 0.1522 0
M  V30 16 C -2.1602 3.0628 0.837 0
M  V30 17 C -3.6075 1.5144 -0.3154 0
M  V30 18 C 3.7991 1.898 0.6212 0
M  V30 19 C 4.1851 -0.3504 0.873 0
M  V30 20 C -3.2979 2.8164 0.0718 0
M  V30 21 N 4.5788 0.9168 1.1175 0
M  V30 22 H 0.2866 -0.0464 1.5108 0
M  V30 23 H 1.2603 0.1714 -2.2241 0
M  V30 24 H 0.2635 0.8781 -0.9678 0
M  V30 25 H 0.4931 -3.2249 -1.4926 0
M  V30 26 H 1.5762 -2.1364 -2.3525 0
M  V30 27 H -1.453 -0.3577 3.2872 0
M  V30 28 H -2.2441 -1.5985 2.314 0
M  V30 29 H -0.4091 -1.1484 -3.5604 0
M  V30 30 H -1.4839 -2.2346 -2.6714 0
M  V30 31 H -0.2999 -2.9001 -3.8123 0
M  V30 32 H -0.4486 2.2175 1.8173 0
M  V30 33 H -3.0481 -0.5536 -0.2482 0
M  V30 34 H -0.4292 -2.8444 2.447 0
M  V30 35 H 2.0661 2.5096 -0.4793 0
M  V30 36 H 2.8024 -1.726 -0.0032 0
M  V30 37 H -1.9258 4.0771 1.1498 0
M  V30 38 H -4.5014 1.321 -0.9032 0
M  V30 39 H 4.1395 2.9086 0.8283 0
M  V30 40 H 4.8297 -1.1225 1.2837 0
M  V30 41 H -3.9492 3.6381 -0.215 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 17 20
M  V30 22 1 19 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 8 28
M  V30 30 1 10 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5593

>  <SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00809

$$$$
DB14596
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 Cl -4.1391 -3.7327 -2.5144 0
M  V30 2 C -2.4395 -4.2418 -2.4157 0
M  V30 3 O -1.6823 -3.1362 -1.9433 0
M  V30 4 C -0.3526 -3.3859 -1.8804 0
M  V30 5 O 0.1671 -4.4321 -2.255 0
M  V30 6 C 0.434 -2.2312 -1.2157 0 CFG=2
M  V30 7 O 0.9828 -2.6313 0.0685 0
M  V30 8 C -0.2168 -0.7992 -1.1518 0 CFG=2
M  V30 9 C 1.7016 -1.9545 -2.0918 0
M  V30 10 C 0.2206 -3.3459 0.9277 0
M  V30 11 C 1.0529 0.0526 -0.8977 0 CFG=1
M  V30 12 C -1.1792 -0.5303 0.0233 0
M  V30 13 C -0.8981 -0.4422 -2.5075 0
M  V30 14 C 2.0329 -0.4563 -1.9489 0
M  V30 15 O -0.9444 -3.6662 0.7599 0
M  V30 16 O 0.9713 -3.6247 2.02 0
M  V30 17 C 0.7942 1.5664 -0.8115 0 CFG=1
M  V30 18 C -1.5002 0.9668 0.2242 0 CFG=1
M  V30 19 C 0.2881 -4.3815 3.0237 0
M  V30 20 C -0.2211 1.846 0.3506 0 CFG=2
M  V30 21 C 2.1151 2.3265 -0.5885 0
M  V30 22 O -2.3351 1.4236 -0.8288 0
M  V30 23 C 1.2474 -4.6191 4.1735 0
M  V30 24 C -0.4668 3.3889 0.5679 0 CFG=2
M  V30 25 C 1.8953 3.8193 -0.3734 0
M  V30 26 C 0.9119 4.0441 0.7459 0
M  V30 27 C -1.3395 3.6166 1.7984 0
M  V30 28 C -1.1873 4.0887 -0.6058 0
M  V30 29 C 1.2735 4.7393 1.839 0
M  V30 30 C -0.9769 4.3082 2.8867 0
M  V30 31 C 0.3583 4.9257 2.9826 0
M  V30 32 O 0.6967 5.5602 3.9737 0
M  V30 33 H -2.3787 -5.0823 -1.7178 0
M  V30 34 H -2.1235 -4.538 -3.4205 0
M  V30 35 H 1.5337 -2.1873 -3.15 0
M  V30 36 H 2.5547 -2.5582 -1.7596 0
M  V30 37 H 1.4754 -0.232 0.0794 0
M  V30 38 H -0.7395 -0.8872 0.9609 0
M  V30 39 H -2.1089 -1.0913 -0.1282 0
M  V30 40 H -1.93 -0.8067 -2.5418 0
M  V30 41 H -0.3787 -0.8744 -3.3682 0
M  V30 42 H -0.9482 0.6318 -2.6951 0
M  V30 43 H 1.8968 0.0563 -2.9077 0
M  V30 44 H 3.0733 -0.3107 -1.6405 0
M  V30 45 H 0.375 1.9232 -1.7569 0
M  V30 46 H -2.0855 1.0493 1.1467 0
M  V30 47 H -0.0351 -5.3422 2.6076 0
M  V30 48 H -0.5838 -3.8217 3.3801 0
M  V30 49 H 0.2735 1.4861 1.2691 0
M  V30 50 H 2.7765 2.1906 -1.4521 0
M  V30 51 H 2.6414 1.9093 0.2802 0
M  V30 52 H -3.1291 0.8596 -0.8471 0
M  V30 53 H 0.7678 -5.1962 4.969 0
M  V30 54 H 2.1349 -5.1603 3.8295 0
M  V30 55 H 1.5957 -3.6672 4.5879 0
M  V30 56 H 2.861 4.2925 -0.1575 0
M  V30 57 H 1.5265 4.2849 -1.2943 0
M  V30 58 H -2.3502 3.2148 1.7705 0
M  V30 59 H -2.2551 3.847 -0.6427 0
M  V30 60 H -0.7604 3.8281 -1.5786 0
M  V30 61 H -1.1259 5.181 -0.5112 0
M  V30 62 H 2.2546 5.1852 1.9547 0
M  V30 63 H -1.6397 4.4588 3.7299 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 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 2 31 32
M  V30 32 1 11 14
M  V30 33 1 18 20
M  V30 34 1 25 26
M  V30 35 1 30 31
M  V30 36 1 2 33
M  V30 37 1 2 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 13 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 14 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 20 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 22 52
M  V30 56 1 23 53
M  V30 57 1 23 54
M  V30 58 1 23 55
M  V30 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 28 60
M  V30 64 1 28 61
M  V30 65 1 29 62
M  V30 66 1 30 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 8 11 17 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444025

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

>  <DRUGBANK_ID>
DB14596

$$$$
DB00486
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.7098 -1.3459 -1.5835 0
M  V30 2 C -4.5975 -1.0033 -1.9841 0
M  V30 3 C -3.4425 -0.7785 -1.0322 0
M  V30 4 C -4.2952 -0.9142 -3.4599 0
M  V30 5 C -2.6996 0.5232 -1.386 0 CFG=1
M  V30 6 C -3.482 0.3346 -3.7754 0
M  V30 7 C -1.5208 0.8505 -0.4895 0
M  V30 8 C -2.2451 0.4305 -2.867 0 CFG=1
M  V30 9 C -0.3059 1.2637 -1.0437 0
M  V30 10 C -1.6002 0.8355 0.9075 0
M  V30 11 C -1.2653 1.5732 -3.2147 0
M  V30 12 O -0.0952 1.4605 -2.3819 0
M  V30 13 C 0.8152 1.5248 -0.241 0
M  V30 14 O -2.8023 0.5859 1.5083 0
M  V30 15 C -0.4882 1.1078 1.715 0
M  V30 16 C -1.8516 2.9891 -3.0841 0
M  V30 17 C -0.7259 1.4157 -4.6483 0
M  V30 18 C 0.7569 1.4379 1.1558 0
M  V30 19 C 1.9731 1.7124 2.0589 0
M  V30 20 C 2.2417 0.5156 3.026 0
M  V30 21 C 3.2734 2.0223 1.2789 0
M  V30 22 C 1.6689 2.9653 2.9178 0
M  V30 23 C 2.5676 -0.8184 2.3357 0
M  V30 24 C 2.7442 -1.9392 3.3652 0
M  V30 25 C 3.1744 -3.2719 2.7454 0
M  V30 26 C 2.1132 -3.8887 1.8331 0
M  V30 27 C 2.5387 -5.2627 1.3381 0
M  V30 28 H -3.8687 -0.7529 -0.0269 0
M  V30 29 H -2.7759 -1.6472 -1.0843 0
M  V30 30 H -5.2368 -0.8941 -4.0188 0
M  V30 31 H -3.7477 -1.8183 -3.7478 0
M  V30 32 H -3.4094 1.3576 -1.2897 0
M  V30 33 H -4.1136 1.2218 -3.6449 0
M  V30 34 H -3.1957 0.2948 -4.8308 0
M  V30 35 H -1.6781 -0.5085 -2.9765 0
M  V30 36 H 1.7304 1.815 -0.7504 0
M  V30 37 H -2.6988 0.6406 2.4725 0
M  V30 38 H -0.5958 1.0685 2.7956 0
M  V30 39 H -2.1936 3.2067 -2.0677 0
M  V30 40 H -2.6916 3.1451 -3.7681 0
M  V30 41 H -1.0863 3.7421 -3.3076 0
M  V30 42 H 0.0997 2.1144 -4.8306 0
M  V30 43 H -1.4931 1.5998 -5.4062 0
M  V30 44 H -0.3151 0.4112 -4.8026 0
M  V30 45 H 3.0791 0.7748 3.6888 0
M  V30 46 H 1.38 0.3656 3.6891 0
M  V30 47 H 3.178 2.9428 0.6904 0
M  V30 48 H 3.5455 1.2168 0.5887 0
M  V30 49 H 4.118 2.1659 1.9633 0
M  V30 50 H 2.5258 3.229 3.5489 0
M  V30 51 H 1.4407 3.8328 2.2867 0
M  V30 52 H 0.8133 2.8116 3.5849 0
M  V30 53 H 3.4888 -0.7245 1.751 0
M  V30 54 H 1.7634 -1.0826 1.6422 0
M  V30 55 H 1.8112 -2.0791 3.9248 0
M  V30 56 H 3.5077 -1.6387 4.0937 0
M  V30 57 H 3.3955 -3.9717 3.5611 0
M  V30 58 H 4.1083 -3.1336 2.1871 0
M  V30 59 H 1.1637 -3.9796 2.3734 0
M  V30 60 H 1.9351 -3.2448 0.9653 0
M  V30 61 H 1.7689 -5.6851 0.6847 0
M  V30 62 H 3.4721 -5.2026 0.7693 0
M  V30 63 H 2.6892 -5.9523 2.1749 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 13 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 1 11 12
M  V30 29 1 15 18
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 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 16 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 17 43
M  V30 46 1 17 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 22 50
M  V30 53 1 22 51
M  V30 54 1 22 52
M  V30 55 1 23 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 24 56
M  V30 59 1 25 57
M  V30 60 1 25 58
M  V30 61 1 26 59
M  V30 62 1 26 60
M  V30 63 1 27 61
M  V30 64 1 27 62
M  V30 65 1 27 63
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>
5284592

>  <SMILES>
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC

>  <DRUGBANK_ID>
DB00486

$$$$
DB00693
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.996 0.9775 0.8145 0
M  V30 2 C 2.8665 0.5571 0.6658 0
M  V30 3 O 1.8412 1.1891 0.0239 0
M  V30 4 C 2.3516 -0.7184 1.1402 0
M  V30 5 C 0.6176 0.4029 0.0283 0
M  V30 6 C 1.0253 -0.8297 0.7744 0
M  V30 7 C 3.0197 -1.7042 1.8457 0
M  V30 8 C 0.2308 0.1057 -1.408 0
M  V30 9 C -0.457 1.1881 0.7562 0
M  V30 10 C 0.302 -1.9653 1.1125 0
M  V30 11 C 2.3016 -2.8496 2.1903 0
M  V30 12 C -1.1159 0.1801 -1.7815 0
M  V30 13 C 1.1734 -0.2911 -2.3752 0
M  V30 14 C -1.7607 1.1946 0.2469 0
M  V30 15 C -0.2038 1.8761 1.9581 0
M  V30 16 C 0.9507 -2.9788 1.8256 0
M  V30 17 O -2.1166 0.5624 -0.9202 0
M  V30 18 C -1.523 -0.1461 -3.0788 0
M  V30 19 C 0.7705 -0.6083 -3.6736 0
M  V30 20 C -2.7941 1.8538 0.92 0
M  V30 21 C -1.2321 2.5427 2.6269 0
M  V30 22 C -0.5733 -0.5361 -4.0147 0
M  V30 23 C -2.5185 2.5245 2.1052 0
M  V30 24 O -0.9221 -0.8591 -5.2922 0
M  V30 25 O -3.4923 3.1848 2.7938 0
M  V30 26 H 4.0637 -1.5869 2.1189 0
M  V30 27 H -0.7428 -2.0714 0.8335 0
M  V30 28 H 2.7891 -3.6487 2.745 0
M  V30 29 H 2.231 -0.3581 -2.1279 0
M  V30 30 H 0.796 1.8997 2.3866 0
M  V30 31 H 0.4041 -3.8786 2.102 0
M  V30 32 H -2.5748 -0.084 -3.3387 0
M  V30 33 H 1.5044 -0.9121 -4.4154 0
M  V30 34 H -3.7963 1.8378 0.5042 0
M  V30 35 H -1.0284 3.0733 3.5534 0
M  V30 36 H -1.8801 -0.7368 -5.397 0
M  V30 37 H -4.3276 3.1141 2.303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 5 6
M  V30 26 1 11 16
M  V30 27 1 14 17
M  V30 28 1 19 22
M  V30 29 1 21 23
M  V30 30 1 7 26
M  V30 31 1 10 27
M  V30 32 1 11 28
M  V30 33 1 13 29
M  V30 34 1 15 30
M  V30 35 1 16 31
M  V30 36 1 18 32
M  V30 37 1 19 33
M  V30 38 1 20 34
M  V30 39 1 21 35
M  V30 40 1 24 36
M  V30 41 1 25 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16850

>  <SMILES>
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1

>  <DRUGBANK_ID>
DB00693

$$$$
DB00193
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 -3.5426 -1.4945 0.5504 0
M  V30 2 C -3.0748 -0.2759 0.1391 0
M  V30 3 C -4.9298 -1.7465 0.3638 0
M  V30 4 C -1.7083 -0.0701 0.3705 0
M  V30 5 C -3.8271 0.7287 -0.4639 0
M  V30 6 C -1.0644 1.1217 -0.0062 0
M  V30 7 C -3.2191 1.9319 -0.8207 0
M  V30 8 C -1.857 2.1284 -0.5878 0
M  V30 9 C 0.4286 1.3716 0.2572 0 CFG=2
M  V30 10 O 0.942 2.2344 -0.7733 0
M  V30 11 C 1.3325 0.0922 0.2925 0 CFG=2
M  V30 12 C 0.5449 2.1427 1.593 0
M  V30 13 C 2.7835 0.4465 0.6941 0
M  V30 14 C 1.3376 -0.6585 -1.0678 0
M  V30 15 C 1.9885 2.4621 1.9757 0
M  V30 16 C 2.8435 1.2051 2.0151 0
M  V30 17 N 2.0735 -1.94 -1.0523 0
M  V30 18 C 2.2854 -2.4131 -2.4235 0
M  V30 19 C 1.3647 -2.9671 -0.2848 0
M  V30 20 H -5.5405 -1.035 0.9297 0
M  V30 21 H -5.1423 -2.7481 0.7502 0
M  V30 22 H -5.1929 -1.7371 -0.699 0
M  V30 23 H -1.1607 -0.8701 0.8619 0
M  V30 24 H -4.8875 0.6136 -0.6603 0
M  V30 25 H -3.8093 2.7243 -1.2748 0
M  V30 26 H -1.4167 3.0888 -0.8537 0
M  V30 27 H 0.5551 1.9443 -1.6168 0
M  V30 28 H 0.9471 -0.5722 1.0741 0
M  V30 29 H 0.0814 1.563 2.4027 0
M  V30 30 H -1.0E-4 3.0941 1.5322 0
M  V30 31 H 3.2569 1.0483 -0.0919 0
M  V30 32 H 3.3823 -0.4662 0.7941 0
M  V30 33 H 1.8122 0.0015 -1.8062 0
M  V30 34 H 0.3155 -0.8296 -1.4252 0
M  V30 35 H 2.4145 3.1765 1.2609 0
M  V30 36 H 2.007 2.9495 2.9574 0
M  V30 37 H 3.8823 1.4734 2.2385 0
M  V30 38 H 2.5009 0.5526 2.8277 0
M  V30 39 H 2.8687 -1.6843 -2.9973 0
M  V30 40 H 1.3405 -2.5919 -2.9497 0
M  V30 41 H 2.8641 -3.3437 -2.4255 0
M  V30 42 H 0.3537 -3.1463 -0.6685 0
M  V30 43 H 1.2918 -2.6958 0.7725 0
M  V30 44 H 1.9142 -3.9151 -0.3138 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 1 15 16
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 16 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 45 1 19 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
33741

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

>  <DRUGBANK_ID>
DB00193

$$$$
DB00854
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4871 3.2101 2.728 0
M  V30 2 C -2.1824 2.0594 2.0614 0
M  V30 3 C -1.0068 1.939 1.322 0
M  V30 4 C -3.0857 1.0126 2.1398 0
M  V30 5 C -0.7014 0.7408 0.6489 0
M  V30 6 C -2.8183 -0.1713 1.4599 0
M  V30 7 C -1.6417 -0.3149 0.7041 0
M  V30 8 C 0.5803 0.5919 -0.1949 0 CFG=1
M  V30 9 C -1.4244 -1.6262 -0.0222 0
M  V30 10 C 0.9832 -0.9002 -0.3321 0 CFG=2
M  V30 11 C 0.2735 1.1238 -1.621 0
M  V30 12 C 1.8067 1.3548 0.3791 0
M  V30 13 C -0.1939 -1.6676 -0.9578 0 CFG=2
M  V30 14 C 1.4786 -1.5088 0.9951 0
M  V30 15 C -0.7767 0.28 -2.3585 0
M  V30 16 C 2.3091 0.7705 1.7013 0
M  V30 17 N -0.535 -1.1696 -2.3159 0
M  V30 18 C 2.6478 -0.7101 1.5656 0
M  V30 19 C 0.4402 -1.5814 -3.3247 0
M  V30 20 H -1.7676 3.847 2.5907 0
M  V30 21 H -0.3344 2.7875 1.266 0
M  V30 22 H -3.9981 1.1199 2.7187 0
M  V30 23 H -3.5372 -0.9861 1.513 0
M  V30 24 H -1.3059 -2.4077 0.7404 0
M  V30 25 H -2.3287 -1.8845 -0.5893 0
M  V30 26 H 1.84 -0.9655 -1.0181 0
M  V30 27 H 1.1956 1.1307 -2.2172 0
M  V30 28 H -0.0712 2.1652 -1.579 0
M  V30 29 H 2.6322 1.3019 -0.3447 0
M  V30 30 H 1.6032 2.4237 0.5025 0
M  V30 31 H 0.0752 -2.7279 -1.058 0
M  V30 32 H 1.7982 -2.5442 0.8272 0
M  V30 33 H 0.6828 -1.5473 1.7466 0
M  V30 34 H -1.7705 0.4823 -1.9419 0
M  V30 35 H -0.849 0.6239 -3.3985 0
M  V30 36 H 1.5566 0.9058 2.4866 0
M  V30 37 H 3.2019 1.3182 2.0246 0
M  V30 38 H 2.9311 -1.1161 2.5432 0
M  V30 39 H 3.5198 -0.8247 0.9099 0
M  V30 40 H 0.0776 -1.3285 -4.3274 0
M  V30 41 H 1.4206 -1.113 -3.1943 0
M  V30 42 H 0.5739 -2.6687 -3.3131 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 6 7
M  V30 20 1 10 13
M  V30 21 1 15 17
M  V30 22 1 16 18
M  V30 23 1 1 20
M  V30 24 1 3 21
M  V30 25 1 4 22
M  V30 26 1 6 23
M  V30 27 1 9 24
M  V30 28 1 9 25
M  V30 29 1 10 26
M  V30 30 1 11 27
M  V30 31 1 11 28
M  V30 32 1 12 29
M  V30 33 1 12 30
M  V30 34 1 13 31
M  V30 35 1 14 32
M  V30 36 1 14 33
M  V30 37 1 15 34
M  V30 38 1 15 35
M  V30 39 1 16 36
M  V30 40 1 16 37
M  V30 41 1 18 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 19 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5359272

>  <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2

>  <DRUGBANK_ID>
DB00854

$$$$
DB00856
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.5909 -0.4782 0.7972 0
M  V30 2 C 3.9301 -0.1832 0.461 0
M  V30 3 C 2.9741 -1.1397 0.7962 0
M  V30 4 C 3.5465 1.0099 -0.1439 0
M  V30 5 C 1.6215 -0.9037 0.524 0
M  V30 6 C 2.196 1.2431 -0.4142 0
M  V30 7 C 1.2275 0.2897 -0.0841 0
M  V30 8 O -0.0538 0.6456 -0.4022 0
M  V30 9 C -1.0822 -0.3196 -0.1375 0
M  V30 10 C -2.4094 0.2957 -0.5972 0 CFG=2
M  V30 11 O -2.7064 1.442 0.2205 0
M  V30 12 C -3.5703 -0.6887 -0.4663 0
M  V30 13 O -3.7498 -1.0564 0.9005 0
M  V30 14 H 3.2724 -2.071 1.2708 0
M  V30 15 H 4.2871 1.76 -0.4069 0
M  V30 16 H 0.906 -1.6705 0.8033 0
M  V30 17 H 1.8972 2.1756 -0.8872 0
M  V30 18 H -0.8853 -1.2399 -0.6993 0
M  V30 19 H -1.1163 -0.5192 0.94 0
M  V30 20 H -2.3277 0.6477 -1.6314 0
M  V30 21 H -1.8968 1.9889 0.2122 0
M  V30 22 H -4.5047 -0.2292 -0.8049 0
M  V30 23 H -3.3937 -1.5962 -1.051 0
M  V30 24 H -3.8158 -0.2066 1.3816 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 6 7
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 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 23 1 12 23
M  V30 24 1 13 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>
7697

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

>  <DRUGBANK_ID>
DB00856

$$$$
DB00438
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4752 0.4915 1.5572 0
M  V30 2 C -1.8593 1.9805 0.6316 0 CFG=1
M  V30 3 C -0.02 1.1581 2.3868 0
M  V30 4 N -0.7088 2.5371 -0.0495 0
M  V30 5 C -2.4754 1.8099 -0.8004 0 CFG=1
M  V30 6 C 0.9712 1.8084 1.4528 0
M  V30 7 C 0.5928 2.459 0.3268 0
M  V30 8 C -1.3779 2.8959 -1.1697 0
M  V30 9 N -2.2418 0.506 -1.4888 0
M  V30 10 C 2.4221 1.4923 1.778 0
M  V30 11 C 1.6327 2.9961 -0.5949 0
M  V30 12 O -1.1377 3.6504 -2.0794 0
M  V30 13 C -3.0885 -0.5692 -1.3476 0
M  V30 14 N 2.8222 2.1305 3.0583 0 CHG=1
M  V30 15 O 2.5634 3.7037 -0.2373 0
M  V30 16 O 1.4625 2.5925 -1.8591 0
M  V30 17 O -4.166 -0.521 -0.7694 0
M  V30 18 C -2.6115 -1.8576 -2.0313 0
M  V30 19 C 3.1172 3.4489 3.0878 0
M  V30 20 C 2.9345 1.3656 4.1695 0
M  V30 21 N -1.4044 -2.3343 -1.8908 0
M  V30 22 C -3.5197 -2.5939 -2.9206 0
M  V30 23 C 3.5113 4.0555 4.2754 0
M  V30 24 C 3.3247 1.9326 5.3775 0
M  V30 25 O -0.5995 -1.5769 -1.0173 0
M  V30 26 N -3.0919 -3.7268 -3.6209 0
M  V30 27 C -4.8404 -2.2618 -3.173 0
M  V30 28 C 3.6122 3.2908 5.4312 0
M  V30 29 C 0.6542 -2.2549 -0.7538 0
M  V30 30 C -4.0563 -4.2203 -4.352 0
M  V30 31 S -5.5422 -3.3718 -4.274 0
M  V30 32 C 1.5095 -1.3115 0.1519 0
M  V30 33 C 0.3958 -3.5794 -0.0327 0
M  V30 34 C 1.4342 -2.472 -2.0537 0
M  V30 35 N -3.9095 -5.3074 -5.1143 0
M  V30 36 O 2.07 -0.3148 -0.4063 0
M  V30 37 O 1.5683 -1.5617 1.3962 0 CHG=-1
M  V30 38 H -2.3757 2.7394 1.2344 0
M  V30 39 H -0.3321 1.8852 3.1451 0
M  V30 40 H 0.4333 0.3195 2.9223 0
M  V30 41 H -3.5054 2.1644 -0.9041 0
M  V30 42 H -1.3196 0.287 -1.8715 0
M  V30 43 H 2.5961 0.4281 1.9154 0
M  V30 44 H 3.156 1.8125 1.0349 0
M  V30 45 H 2.2197 2.9302 -2.3738 0
M  V30 46 H 3.0369 4.0048 2.1589 0
M  V30 47 H 2.7081 0.3048 4.0776 0
M  V30 48 H 3.7439 5.1176 4.2943 0
M  V30 49 H 3.4082 1.3141 6.268 0
M  V30 50 H -5.4276 -1.4474 -2.7727 0
M  V30 51 H 3.9225 3.7496 6.3684 0
M  V30 52 H 1.3285 -4.047 0.3007 0
M  V30 53 H -0.2506 -3.4318 0.8403 0
M  V30 54 H -0.1219 -4.2939 -0.6824 0
M  V30 55 H 1.4764 -1.5534 -2.6506 0
M  V30 56 H 0.9526 -3.2268 -2.6856 0
M  V30 57 H 2.459 -2.8062 -1.8576 0
M  V30 58 H -4.6604 -5.6865 -5.6721 0
M  V30 59 H -3.0158 -5.782 -5.127 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 2 18 21
M  V30 21 1 18 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 22 27
M  V30 27 2 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 1 5 8
M  V30 38 2 6 7
M  V30 39 1 24 28
M  V30 40 1 30 31
M  V30 41 1 2 38
M  V30 42 1 3 39
M  V30 43 1 3 40
M  V30 44 1 5 41
M  V30 45 1 9 42
M  V30 46 1 10 43
M  V30 47 1 10 44
M  V30 48 1 16 45
M  V30 49 1 19 46
M  V30 50 1 20 47
M  V30 51 1 23 48
M  V30 52 1 24 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 33 52
M  V30 56 1 33 53
M  V30 57 1 33 54
M  V30 58 1 34 55
M  V30 59 1 34 56
M  V30 60 1 34 57
M  V30 61 1 35 58
M  V30 62 1 35 59
M  V30 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>
57514439

>  <SMILES>
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1

>  <DRUGBANK_ID>
DB00438

$$$$
DB00427
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 N 3.0111 0.7917 -1.8216 0
M  V30 2 C 2.6559 0.2272 -0.6418 0
M  V30 3 C 4.2856 0.6195 -2.2332 0
M  V30 4 C 1.2432 0.4174 -0.2271 0
M  V30 5 C 3.5488 -0.5154 0.1295 0
M  V30 6 C 5.2361 -0.0956 -1.5248 0
M  V30 7 C 0.1117 0.1477 -1.1395 0
M  V30 8 C 0.9965 0.8917 1.0156 0
M  V30 9 C 4.8571 -0.6743 -0.3203 0
M  V30 10 C -0.477 -1.1212 -1.1765 0
M  V30 11 C -0.3871 1.1587 -1.9679 0
M  V30 12 C -0.3379 1.1833 1.6459 0
M  V30 13 C -1.5619 -1.3708 -2.0208 0
M  V30 14 C -1.4709 0.9079 -2.8129 0
M  V30 15 N -0.4509 0.5253 2.96 0
M  V30 16 C -2.0762 -0.3543 -2.8348 0
M  V30 17 C -0.68 -0.924 2.839 0
M  V30 18 C -1.6402 1.0017 3.6851 0
M  V30 19 C -3.2162 -0.6328 -3.7689 0
M  V30 20 C -2.177 -1.1035 2.6305 0
M  V30 21 C -2.8078 0.17 3.175 0
M  V30 22 H 4.5301 1.088 -3.1821 0
M  V30 23 H 3.2334 -0.9711 1.0623 0
M  V30 24 H 6.2457 -0.2012 -1.9049 0
M  V30 25 H 1.8367 1.133 1.6659 0
M  V30 26 H 5.5711 -1.2477 0.2635 0
M  V30 27 H -0.0923 -1.9215 -0.55 0
M  V30 28 H 0.0783 2.1418 -1.9661 0
M  V30 29 H -0.3697 2.2712 1.7926 0
M  V30 30 H -1.1818 0.9365 0.9939 0
M  V30 31 H -2.0007 -2.3655 -2.041 0
M  V30 32 H -1.8347 1.7046 -3.4574 0
M  V30 33 H -0.0882 -1.4106 2.0576 0
M  V30 34 H -0.3875 -1.3969 3.7854 0
M  V30 35 H -1.494 0.808 4.7555 0
M  V30 36 H -1.8158 2.0783 3.5835 0
M  V30 37 H -3.8833 -1.3958 -3.3541 0
M  V30 38 H -2.8335 -0.9829 -4.7324 0
M  V30 39 H -3.8164 0.2684 -3.9322 0
M  V30 40 H -2.5491 -1.9925 3.1496 0
M  V30 41 H -2.4145 -1.2118 1.5662 0
M  V30 42 H -3.5281 -0.0424 3.9715 0
M  V30 43 H -3.339 0.695 2.3728 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 2 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 9
M  V30 22 1 14 16
M  V30 23 1 20 21
M  V30 24 1 3 22
M  V30 25 1 5 23
M  V30 26 1 6 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 12 30
M  V30 33 1 13 31
M  V30 34 1 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5282443

>  <SMILES>
CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1

>  <DRUGBANK_ID>
DB00427

$$$$
DB00387
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.187 -1.4246 -0.8704 0
M  V30 2 C -0.7785 -0.2022 -0.2376 0 CFG=1
M  V30 3 C -1.2017 1.0128 -1.082 0
M  V30 4 C -1.4443 -0.1752 1.1979 0
M  V30 5 C 0.7744 -0.2523 -0.1329 0
M  V30 6 C -1.6818 0.8666 -2.3966 0
M  V30 7 C -1.0742 2.3202 -0.5757 0
M  V30 8 C -1.0509 -1.3899 2.0732 0
M  V30 9 C -2.9913 -0.0937 1.1338 0
M  V30 10 C 1.5009 -0.2814 -1.4942 0
M  V30 11 C -2.0515 1.9781 -3.1587 0
M  V30 12 C -1.4453 3.4308 -1.338 0
M  V30 13 C -1.6986 -1.3448 3.4574 0
M  V30 14 C -3.6239 -0.0324 2.5228 0
M  V30 15 N 2.958 -0.4374 -1.4696 0
M  V30 16 C -1.9385 3.259 -2.6274 0
M  V30 17 C -3.2137 -1.2256 3.3742 0
M  V30 18 C 3.4411 -1.7255 -0.9875 0
M  V30 19 C 3.6926 0.5734 -0.721 0
M  V30 20 C 4.9418 -1.495 -0.862 0
M  V30 21 C 5.1088 0.0169 -0.7326 0
M  V30 22 H -2.1394 -1.3544 -1.0491 0
M  V30 23 H -1.0906 0.7203 1.7264 0
M  V30 24 H 1.0591 -1.1623 0.4025 0
M  V30 25 H 1.1256 0.602 0.4572 0
M  V30 26 H -1.752 -0.1156 -2.859 0
M  V30 27 H -0.6759 2.494 0.4211 0
M  V30 28 H -1.3368 -2.3234 1.5737 0
M  V30 29 H 0.0325 -1.4227 2.2226 0
M  V30 30 H -3.3115 0.793 0.5771 0
M  V30 31 H -3.3964 -0.9646 0.6051 0
M  V30 32 H 1.0848 -1.084 -2.1153 0
M  V30 33 H 1.293 0.6481 -2.0363 0
M  V30 34 H -2.4174 1.8414 -4.1731 0
M  V30 35 H -1.3421 4.4312 -0.9255 0
M  V30 36 H -1.2955 -0.4927 4.0188 0
M  V30 37 H -1.4314 -2.2485 4.0168 0
M  V30 38 H -3.3244 0.8976 3.0212 0
M  V30 39 H -4.7155 -0.0069 2.4285 0
M  V30 40 H -2.2225 4.1228 -3.2225 0
M  V30 41 H -3.6334 -1.1242 4.3813 0
M  V30 42 H -3.6308 -2.1443 2.9443 0
M  V30 43 H 3.2185 -2.5394 -1.6845 0
M  V30 44 H 3.0336 -1.9864 -0.0047 0
M  V30 45 H 3.6446 1.5598 -1.1925 0
M  V30 46 H 3.3479 0.6606 0.3155 0
M  V30 47 H 5.4692 -1.8523 -1.7539 0
M  V30 48 H 5.3541 -2.0211 0.0051 0
M  V30 49 H 5.6689 0.4018 -1.5932 0
M  V30 50 H 5.6582 0.2894 0.174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 12 16
M  V30 22 1 14 17
M  V30 23 1 20 21
M  V30 24 1 1 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 8 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 12 35
M  V30 38 1 13 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 18 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 20 47
M  V30 50 1 20 48
M  V30 51 1 21 49
M  V30 52 1 21 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4919

>  <SMILES>
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00387

$$$$
DB00578
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0604 1.8767 -0.163 0
M  V30 2 C 1.0544 1.642 1.6892 0
M  V30 3 C 2.4728 0.7235 -0.4465 0 CFG=1
M  V30 4 C 2.358 0.893 2.0504 0 CFG=1
M  V30 5 C 0.8992 3.0161 2.3503 0
M  V30 6 C -0.1773 0.787 2.0331 0
M  V30 7 N 2.7338 0.1481 0.8657 0
M  V30 8 C 2.1153 -0.7061 -0.9426 0 CFG=1
M  V30 9 C 3.5201 1.8096 2.4183 0
M  V30 10 C 2.3161 -1.1057 0.5542 0
M  V30 11 N 0.7364 -0.8883 -1.4703 0
M  V30 12 O 4.295 2.3669 1.6566 0
M  V30 13 O 3.6187 2.013 3.7496 0
M  V30 14 O 2.0781 -2.0456 1.275 0
M  V30 15 C 0.3319 -2.0599 -2.0681 0
M  V30 16 O 1.125 -2.9729 -2.2995 0
M  V30 17 C -1.1354 -2.1622 -2.47 0 CFG=1
M  V30 18 C -2.0837 -1.4614 -1.499 0
M  V30 19 C -1.3176 -1.754 -3.9112 0
M  V30 20 C -2.4152 -2.1017 -0.2922 0
M  V30 21 C -2.5926 -0.1733 -1.7356 0
M  V30 22 O -0.727 -0.8619 -4.5012 0
M  V30 23 O -2.2933 -2.4444 -4.5412 0
M  V30 24 C -3.2441 -1.479 0.6421 0
M  V30 25 C -3.4206 0.4468 -0.7973 0
M  V30 26 C -3.7479 -0.206 0.3886 0
M  V30 27 H 3.355 1.1767 -0.907 0
M  V30 28 H 2.2049 0.1831 2.8725 0
M  V30 29 H 0.9199 2.9245 3.4424 0
M  V30 30 H -0.0566 3.4843 2.0855 0
M  V30 31 H 1.6929 3.7128 2.0584 0
M  V30 32 H -1.1097 1.2876 1.7463 0
M  V30 33 H -0.1607 -0.1908 1.5413 0
M  V30 34 H -0.2278 0.6053 3.1132 0
M  V30 35 H 2.8735 -1.1358 -1.6074 0
M  V30 36 H 0.0577 -0.1462 -1.3201 0
M  V30 37 H 4.4007 2.5983 3.8462 0
M  V30 38 H -1.368 -3.2373 -2.4302 0
M  V30 39 H -2.0242 -3.0934 -0.0673 0
M  V30 40 H -2.3504 0.3731 -2.6456 0
M  V30 41 H -2.3132 -2.0723 -5.448 0
M  V30 42 H -3.4942 -1.9885 1.5695 0
M  V30 43 H -3.8106 1.4431 -0.9926 0
M  V30 44 H -4.3942 0.2782 1.1163 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 1 4 7
M  V30 27 1 8 10
M  V30 28 1 25 26
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 6 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 17 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 23 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 26 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
20824

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

>  <DRUGBANK_ID>
DB00578

$$$$
DB00698
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 -2.7376 -2.7376 4.1892 0
M  V30 2 N -2.3242 -2.5438 3.0375 0 CHG=1
M  V30 3 O -2.5266 -3.2776 2.0625 0 CHG=-1
M  V30 4 C -1.5465 -1.3614 2.8399 0
M  V30 5 O -1.087 -1.1368 1.5817 0
M  V30 6 C -1.1572 -0.3685 3.7066 0
M  V30 7 C -0.3781 0.0361 1.6308 0
M  V30 8 C -0.3989 0.5383 2.9216 0
M  V30 9 C 0.2389 0.541 0.4302 0
M  V30 10 N 0.1277 -0.1029 -0.6854 0
M  V30 11 N 0.7139 0.3779 -1.8224 0
M  V30 12 C 1.4759 1.5389 -2.0107 0
M  V30 13 C 0.5689 -0.3682 -3.0515 0
M  V30 14 O 1.7911 2.3903 -1.1945 0
M  V30 15 N 1.8381 1.5835 -3.3215 0
M  V30 16 C 1.3529 0.5127 -4.0002 0
M  V30 17 O 1.5286 0.3039 -5.191 0
M  V30 18 H -1.389 -0.3072 4.7615 0
M  V30 19 H 0.0776 1.4514 3.2542 0
M  V30 20 H 0.7884 1.4851 0.5521 0
M  V30 21 H 1.0329 -1.3516 -2.9535 0
M  V30 22 H -0.4828 -0.4193 -3.3406 0
M  V30 23 H 2.3928 2.3167 -3.728 0
M  V30 END ATOM
M  V30 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 2 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 13 16
M  V30 16 2 16 17
M  V30 17 2 7 8
M  V30 18 1 15 16
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 24 1 15 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6604200

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

>  <DRUGBANK_ID>
DB00698

$$$$
DB00335
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 4.9895 -3.7403 4.4428 0
M  V30 2 C 5.0642 -2.9158 3.5371 0
M  V30 3 N 5.3802 -1.6152 3.8031 0
M  V30 4 C 4.8796 -3.2713 2.0741 0
M  V30 5 C 3.8601 -2.4122 1.364 0
M  V30 6 C 4.2395 -1.5829 0.3028 0
M  V30 7 C 2.5155 -2.4331 1.7583 0
M  V30 8 C 3.2905 -0.7845 -0.3397 0
M  V30 9 C 1.5681 -1.6312 1.1121 0
M  V30 10 C 1.9526 -0.8016 0.06 0
M  V30 11 O 1.1343 0.028 -0.6544 0
M  V30 12 C -0.2496 0.058 -0.2865 0
M  V30 13 C -0.9779 1.0557 -1.196 0 CFG=2
M  V30 14 O -0.6537 2.4 -0.8057 0
M  V30 15 C -2.5066 0.8827 -1.1023 0
M  V30 16 N -3.1649 1.9305 -1.9071 0
M  V30 17 C -4.6321 1.8222 -1.8872 0
M  V30 18 C -5.1964 2.7101 -3.0 0
M  V30 19 C -5.2181 2.2547 -0.5421 0
M  V30 20 H 5.5193 -1.3466 4.7678 0
M  V30 21 H 5.3855 -0.8987 3.0895 0
M  V30 22 H 4.5699 -4.3207 2.0025 0
M  V30 23 H 5.8592 -3.1939 1.5874 0
M  V30 24 H 5.2724 -1.5487 -0.0359 0
M  V30 25 H 2.1949 -3.0737 2.5788 0
M  V30 26 H 3.5952 -0.1405 -1.1615 0
M  V30 27 H 0.5415 -1.6786 1.459 0
M  V30 28 H -0.6773 -0.9419 -0.4248 0
M  V30 29 H -0.3449 0.3774 0.7584 0
M  V30 30 H -0.6413 0.9348 -2.2326 0
M  V30 31 H -1.3939 2.9437 -1.1457 0
M  V30 32 H -2.8049 0.9842 -0.0534 0
M  V30 33 H -2.7922 -0.114 -1.4567 0
M  V30 34 H -2.8422 1.8452 -2.8736 0
M  V30 35 H -4.9342 0.7894 -2.1006 0
M  V30 36 H -4.8213 2.3989 -3.9813 0
M  V30 37 H -4.9265 3.762 -2.8516 0
M  V30 38 H -6.2896 2.6446 -3.0303 0
M  V30 39 H -4.8929 3.2654 -0.2706 0
M  V30 40 H -4.9266 1.5756 0.2647 0
M  V30 41 H -6.3131 2.2562 -0.5813 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 9 10
M  V30 20 1 3 20
M  V30 21 1 3 21
M  V30 22 1 4 22
M  V30 23 1 4 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 9 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 18 36
M  V30 37 1 18 37
M  V30 38 1 18 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 19 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2249

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

>  <DRUGBANK_ID>
DB00335

$$$$
DB00676
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 -0.8735 -2.6224 -0.8735 0
M  V30 2 C -0.9786 -1.4497 -0.5503 0
M  V30 3 O 0.0429 -0.6268 -0.2169 0
M  V30 4 C -2.2777 -0.728 -0.4715 0
M  V30 5 C 1.3274 -1.2505 -0.2693 0
M  V30 6 C -3.4472 -1.434 -0.7859 0
M  V30 7 C -2.3677 0.62 -0.0969 0
M  V30 8 C 2.3535 -0.2197 0.1235 0
M  V30 9 C -4.6901 -0.8003 -0.7266 0
M  V30 10 C -3.6133 1.2502 -0.0389 0
M  V30 11 C 2.935 0.6104 -0.845 0
M  V30 12 C 2.7099 -0.0473 1.4684 0
M  V30 13 C -4.7718 0.5404 -0.3533 0
M  V30 14 C 3.8708 1.5786 -0.4775 0
M  V30 15 C 3.646 0.9215 1.8338 0
M  V30 16 C 4.2276 1.7322 0.8608 0
M  V30 17 H 1.5318 -1.6157 -1.2833 0
M  V30 18 H 1.3658 -2.1008 0.4228 0
M  V30 19 H -3.3943 -2.481 -1.0784 0
M  V30 20 H -1.4774 1.1927 0.1524 0
M  V30 21 H -5.5935 -1.3534 -0.9717 0
M  V30 22 H -3.679 2.296 0.252 0
M  V30 23 H 2.6587 0.508 -1.8921 0
M  V30 24 H 2.2568 -0.6665 2.2395 0
M  V30 25 H -5.74 1.0333 -0.3073 0
M  V30 26 H 4.3189 2.2156 -1.2356 0
M  V30 27 H 3.9188 1.0459 2.8785 0
M  V30 28 H 4.9554 2.4871 1.1463 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 10 13
M  V30 17 1 15 16
M  V30 18 1 5 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 7 20
M  V30 22 1 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 29 1 16 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2345

>  <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00676

$$$$
DB00522
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 -4.0616 -5.0989 5.0191 0
M  V30 2 C -3.3817 -4.1383 5.33 0
M  V30 3 O -3.3189 -3.7109 6.6034 0
M  V30 4 C -2.5545 -3.3248 4.4069 0
M  V30 5 C -2.533 -3.6718 3.0525 0
M  V30 6 C -1.8006 -2.2324 4.8481 0
M  V30 7 C -1.7651 -2.9292 2.15 0
M  V30 8 C -1.033 -1.4912 3.9406 0
M  V30 9 C -1.0148 -1.8304 2.5865 0
M  V30 10 N -0.2629 -1.1441 1.6172 0
M  V30 11 C 0.3684 0.0834 1.7399 0
M  V30 12 O 0.3599 0.7983 2.7392 0
M  V30 13 C 1.1225 0.4931 0.4498 0 CFG=1
M  V30 14 N 0.1593 0.7894 -0.6192 0
M  V30 15 C 2.0421 1.6951 0.7346 0
M  V30 16 C -0.4349 -0.2038 -1.3628 0
M  V30 17 C 2.8656 2.1202 -0.4616 0
M  V30 18 O -0.2484 -1.3951 -1.1294 0
M  V30 19 C -1.3236 0.2241 -2.4753 0
M  V30 20 C 3.8666 1.2823 -0.9755 0
M  V30 21 C 2.6373 3.3614 -1.0738 0
M  V30 22 C -1.4637 -0.6302 -3.5761 0
M  V30 23 C -2.0363 1.4296 -2.4382 0
M  V30 24 C 4.6162 1.6709 -2.0884 0
M  V30 25 C 3.3864 3.7489 -2.1855 0
M  V30 26 C -2.2889 -0.2709 -4.6428 0
M  V30 27 C -2.862 1.7843 -3.5079 0
M  V30 28 C 4.3671 2.9018 -2.6852 0
M  V30 29 C -2.9842 0.9372 -4.6093 0
M  V30 30 O 5.0737 3.3206 -3.7732 0
M  V30 31 H -3.9037 -4.3303 7.0879 0
M  V30 32 H -3.1127 -4.5196 2.6928 0
M  V30 33 H -1.7983 -1.9448 5.8968 0
M  V30 34 H -1.766 -3.2172 1.1006 0
M  V30 35 H -0.454 -0.657 4.3254 0
M  V30 36 H -0.2416 -1.5586 0.6818 0
M  V30 37 H 1.7257 -0.3682 0.1349 0
M  V30 38 H 0.0374 1.7579 -0.8831 0
M  V30 39 H 2.7292 1.4574 1.5575 0
M  V30 40 H 1.4425 2.5469 1.0834 0
M  V30 41 H 4.0719 0.3197 -0.512 0
M  V30 42 H 1.8793 4.0398 -0.6891 0
M  V30 43 H -0.9266 -1.576 -3.6073 0
M  V30 44 H -1.9864 2.0903 -1.5779 0
M  V30 45 H 5.3835 1.005 -2.47 0
M  V30 46 H 3.2085 4.7107 -2.6583 0
M  V30 47 H -2.3912 -0.9346 -5.4978 0
M  V30 48 H -3.4188 2.7181 -3.4793 0
M  V30 49 H -3.6293 1.215 -5.4396 0
M  V30 50 H 5.7251 2.6372 -4.0004 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 8 9
M  V30 31 1 25 28
M  V30 32 1 27 29
M  V30 33 1 3 31
M  V30 34 1 5 32
M  V30 35 1 6 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 10 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 15 39
M  V30 42 1 15 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 26 47
M  V30 50 1 27 48
M  V30 51 1 29 49
M  V30 52 1 30 50
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>
6957673

>  <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1

>  <DRUGBANK_ID>
DB00522

$$$$
DB00221
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2444 1.1666 -3.8928 0
M  V30 2 C 1.5054 0.2673 -2.8954 0
M  V30 3 C 2.8268 -0.1186 -2.7009 0
M  V30 4 C 0.4956 -0.2482 -2.0895 0
M  V30 5 O 3.8113 0.3928 -3.4967 0
M  V30 6 C 3.1605 -1.0175 -1.7017 0
M  V30 7 C 0.8069 -1.1637 -1.0663 0
M  V30 8 C 2.1527 -1.5368 -0.8835 0
M  V30 9 C -0.3099 -1.6862 -0.1711 0 CFG=1
M  V30 10 O -0.0067 -3.0226 0.2438 0
M  V30 11 C -0.5889 -0.7529 1.0598 0 CFG=1
M  V30 12 N -1.1685 0.5394 0.6254 0
M  V30 13 C -1.4837 -1.4315 2.1292 0
M  V30 14 C -0.7779 1.6774 1.4672 0
M  V30 15 C -2.849 -1.9046 1.644 0
M  V30 16 C -1.7781 2.8161 1.2481 0
M  V30 17 C 0.6296 2.1596 1.11 0
M  V30 18 H 0.2901 1.3547 -3.8783 0
M  V30 19 H -0.5357 0.0623 -2.231 0
M  V30 20 H 3.3379 0.9865 -4.1129 0
M  V30 21 H 4.1952 -1.3129 -1.5591 0
M  V30 22 H 2.4361 -2.2413 -0.1067 0
M  V30 23 H -1.22 -1.7729 -0.7778 0
M  V30 24 H 0.6433 -2.9636 0.9622 0
M  V30 25 H 0.3805 -0.5814 1.5457 0
M  V30 26 H -2.1838 0.4644 0.5908 0
M  V30 27 H -0.9494 -2.2925 2.5494 0
M  V30 28 H -1.6347 -0.7436 2.9704 0
M  V30 29 H -0.8134 1.4062 2.5287 0
M  V30 30 H -2.759 -2.6479 0.847 0
M  V30 31 H -3.3919 -2.3745 2.471 0
M  V30 32 H -3.4625 -1.0767 1.2787 0
M  V30 33 H -2.7919 2.5082 1.5278 0
M  V30 34 H -1.7983 3.1393 0.2011 0
M  V30 35 H -1.5162 3.6842 1.8629 0
M  V30 36 H 0.6998 2.4409 0.0531 0
M  V30 37 H 1.386 1.3932 1.3047 0
M  V30 38 H 0.8971 3.0389 1.7065 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 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 7 8
M  V30 18 1 1 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 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 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3762

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

>  <DRUGBANK_ID>
DB00221

$$$$
DB00765
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 -1.4862 -2.1126 3.131 0
M  V30 2 C -1.041 -2.2804 2.0063 0
M  V30 3 O -1.3958 -3.3811 1.3 0
M  V30 4 C -0.1354 -1.3143 1.2122 0 CFG=1
M  V30 5 N 0.7955 -2.1058 0.365 0
M  V30 6 C -1.0934 -0.4159 0.3856 0
M  V30 7 C 0.7184 -0.5151 2.2028 0
M  V30 8 C -0.4423 0.5895 -0.5389 0
M  V30 9 C -0.1031 1.8702 -0.0777 0
M  V30 10 C -0.173 0.2559 -1.8745 0
M  V30 11 C 0.5043 2.7954 -0.93 0
M  V30 12 C 0.4337 1.1801 -2.7259 0
M  V30 13 C 0.7689 2.4404 -2.248 0
M  V30 14 O 1.3607 3.3114 -3.1138 0
M  V30 15 H -1.9337 -3.8983 1.9352 0
M  V30 16 H 1.2695 -1.481 -0.2867 0
M  V30 17 H 0.2377 -2.7512 -0.1977 0
M  V30 18 H -1.7642 -1.0468 -0.2156 0
M  V30 19 H -1.7678 0.1245 1.0656 0
M  V30 20 H 0.0947 0.1337 2.8288 0
M  V30 21 H 1.4549 0.1169 1.695 0
M  V30 22 H 1.2678 -1.1807 2.8801 0
M  V30 23 H -0.3101 2.157 0.9512 0
M  V30 24 H -0.4362 -0.7249 -2.2638 0
M  V30 25 H 0.7598 3.7792 -0.5494 0
M  V30 26 H 0.6419 0.9188 -3.7595 0
M  V30 27 H 1.534 4.1439 -2.6449 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 12 13
M  V30 15 1 3 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 7 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 14 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>
441350

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

>  <DRUGBANK_ID>
DB00765

$$$$
DB00187
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 -3.047 -0.078 -4.769 0
M  V30 2 C -3.9131 0.4312 -4.0691 0
M  V30 3 O -4.3832 1.7014 -4.2084 0
M  V30 4 C -4.6594 -0.3123 -2.9892 0
M  V30 5 C -3.7199 2.4553 -5.224 0
M  V30 6 C -4.7615 0.4565 -1.6744 0
M  V30 7 C -3.4233 0.7109 -1.0243 0
M  V30 8 C -2.8614 1.9921 -1.0349 0
M  V30 9 C -2.7155 -0.331 -0.4122 0
M  V30 10 C -1.6177 2.2217 -0.4423 0
M  V30 11 C -1.4681 -0.0978 0.1789 0
M  V30 12 C -0.9136 1.1813 0.1662 0
M  V30 13 O 0.2869 1.5466 0.7085 0
M  V30 14 C 1.0855 0.5097 1.2896 0
M  V30 15 C 2.3906 1.1278 1.8148 0 CFG=2
M  V30 16 O 3.2569 1.4544 0.715 0
M  V30 17 C 3.1559 0.1783 2.7604 0
M  V30 18 N 3.6804 -0.9855 2.0238 0
M  V30 19 C 4.6588 -1.7597 2.8015 0
M  V30 20 C 5.3309 -2.7509 1.8494 0
M  V30 21 C 4.0161 -2.5134 3.9673 0
M  V30 22 H -4.153 -1.2717 -2.8299 0
M  V30 23 H -5.6615 -0.5351 -3.3731 0
M  V30 24 H -4.1472 3.4619 -5.2315 0
M  V30 25 H -2.6501 2.5356 -5.0065 0
M  V30 26 H -3.8846 2.0015 -6.2062 0
M  V30 27 H -5.2892 1.4068 -1.8249 0
M  V30 28 H -5.3816 -0.1148 -0.9716 0
M  V30 29 H -3.3824 2.8225 -1.5064 0
M  V30 30 H -3.1292 -1.337 -0.3914 0
M  V30 31 H -1.1893 3.2212 -0.4591 0
M  V30 32 H -0.9588 -0.9379 0.6378 0
M  V30 33 H 0.5357 0.06 2.1248 0
M  V30 34 H 1.3103 -0.243 0.5245 0
M  V30 35 H 2.1714 2.0671 2.3347 0
M  V30 36 H 3.7691 0.6375 0.545 0
M  V30 37 H 2.5066 -0.1319 3.5858 0
M  V30 38 H 4.0003 0.7394 3.1793 0
M  V30 39 H 2.9138 -1.5994 1.746 0
M  V30 40 H 5.4383 -1.0915 3.1877 0
M  V30 41 H 5.8171 -2.2282 1.0178 0
M  V30 42 H 4.6091 -3.4602 1.4284 0
M  V30 43 H 6.1018 -3.3271 2.3726 0
M  V30 44 H 3.2077 -3.1689 3.6245 0
M  V30 45 H 3.6035 -1.8256 4.7122 0
M  V30 46 H 4.758 -3.1375 4.4777 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 11 12
M  V30 22 1 4 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 5 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 11 32
M  V30 33 1 14 33
M  V30 34 1 14 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 39 1 18 39
M  V30 40 1 19 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 21 44
M  V30 45 1 21 45
M  V30 46 1 21 46
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>
59768

>  <SMILES>
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1

>  <DRUGBANK_ID>
DB00187

$$$$
DB00338
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.1611 -1.2901 2.9853 0 CFG=2
M  V30 2 O 0.8749 -1.7326 3.9833 0
M  V30 3 C 0.648 -1.4735 1.3839 0
M  V30 4 C -0.2472 0.5293 3.0107 0
M  V30 5 N 0.2776 -0.903 0.2591 0
M  V30 6 N 1.7589 -2.2541 1.2109 0
M  V30 7 C -1.4211 1.0592 2.2257 0
M  V30 8 C 1.1868 -1.3324 -0.6759 0
M  V30 9 C 2.1314 -2.1789 -0.1051 0
M  V30 10 N -2.6373 0.5965 2.627 0
M  V30 11 C -1.2798 1.9862 1.184 0
M  V30 12 C 1.273 -1.0355 -2.0412 0
M  V30 13 C 3.1823 -2.7611 -0.8235 0
M  V30 14 C -3.7346 1.0283 1.9701 0
M  V30 15 C -2.4463 2.3506 0.492 0
M  V30 16 C 0.0566 2.558 0.8051 0
M  V30 17 C 2.3163 -1.6064 -2.7829 0
M  V30 18 C 3.2582 -2.4558 -2.189 0
M  V30 19 C -3.7058 1.9109 0.9056 0
M  V30 20 O -2.3704 3.2098 -0.5785 0
M  V30 21 O 4.2109 -2.9264 -3.0546 0
M  V30 22 C -4.9704 2.3232 0.2212 0
M  V30 23 C -2.1359 2.4705 -1.7804 0
M  V30 24 C 5.193 -3.8037 -2.5185 0
M  V30 25 H 0.7183 0.9192 2.6805 0
M  V30 26 H -0.3731 0.8285 4.0574 0
M  V30 27 H 2.2131 -2.7708 1.9513 0
M  V30 28 H 0.5471 -0.3799 -2.508 0
M  V30 29 H 3.8887 -3.4125 -0.3257 0
M  V30 30 H -4.6718 0.6232 2.3429 0
M  V30 31 H 0.6744 1.8009 0.3153 0
M  V30 32 H -0.0322 3.41 0.1242 0
M  V30 33 H 0.5763 2.9356 1.6919 0
M  V30 34 H 2.3939 -1.3839 -3.845 0
M  V30 35 H -5.1158 1.7366 -0.6907 0
M  V30 36 H -4.9482 3.3874 -0.035 0
M  V30 37 H -5.8392 2.1698 0.8706 0
M  V30 38 H -1.1759 1.9445 -1.7473 0
M  V30 39 H -2.1011 3.1845 -2.6085 0
M  V30 40 H -2.9474 1.7622 -1.9782 0
M  V30 41 H 5.7913 -3.3037 -1.7498 0
M  V30 42 H 5.8671 -4.0877 -3.3322 0
M  V30 43 H 4.7349 -4.7195 -2.1307 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 8 9
M  V30 25 1 15 19
M  V30 26 1 17 18
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 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=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4594

>  <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C

>  <DRUGBANK_ID>
DB00338

$$$$
DB00736
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.7255 -1.2901 -0.6449 0 CFG=2
M  V30 2 O -0.8138 -1.9584 0.7 0
M  V30 3 C 1.0241 -1.3666 -1.0717 0
M  V30 4 C -0.8104 0.5132 -0.4342 0
M  V30 5 N 1.6411 -0.5726 -1.9183 0
M  V30 6 N 1.8786 -2.2822 -0.5207 0
M  V30 7 C -2.2088 0.9578 -0.0871 0
M  V30 8 C 2.9478 -0.998 -1.9166 0
M  V30 9 C 3.1259 -2.0686 -1.046 0
M  V30 10 N -3.0401 1.1083 -1.1541 0
M  V30 11 C -2.6271 1.1956 1.2293 0
M  V30 12 C 4.0475 -0.5133 -2.635 0
M  V30 13 C 4.358 -2.7005 -0.8388 0
M  V30 14 C -4.316 1.4834 -0.9218 0
M  V30 15 C -3.945 1.6486 1.4086 0
M  V30 16 C -1.7033 1.0217 2.4014 0
M  V30 17 C 5.2922 -1.1299 -2.4458 0
M  V30 18 C 5.4507 -2.206 -1.5635 0
M  V30 19 C -4.8317 1.7503 0.334 0
M  V30 20 O -4.4056 1.9309 2.6728 0
M  V30 21 O 6.731 -2.6907 -1.4965 0
M  V30 22 C -6.2587 2.1691 0.4978 0
M  V30 23 C -4.1603 3.3016 2.9954 0
M  V30 24 C 6.96 -3.7912 -0.6256 0
M  V30 25 H -0.5247 0.9792 -1.3844 0
M  V30 26 H -0.0794 0.8321 0.3147 0
M  V30 27 H 1.6107 -2.9722 0.1674 0
M  V30 28 H 3.9329 0.3191 -3.32 0
M  V30 29 H 4.437 -3.5292 -0.1473 0
M  V30 30 H -4.9316 1.5637 -1.8141 0
M  V30 31 H -1.0222 1.8758 2.4697 0
M  V30 32 H -2.2487 0.9409 3.3471 0
M  V30 33 H -1.118 0.1027 2.3139 0
M  V30 34 H 6.1539 -0.7619 -2.9991 0
M  V30 35 H -6.3285 3.2593 0.5608 0
M  V30 36 H -6.697 1.7282 1.3991 0
M  V30 37 H -6.8674 1.8334 -0.3488 0
M  V30 38 H -3.0881 3.5238 3.0072 0
M  V30 39 H -4.554 3.4832 4.0 0
M  V30 40 H -4.677 3.9746 2.303 0
M  V30 41 H 6.7489 -3.5218 0.4146 0
M  V30 42 H 8.0198 -4.0553 -0.6923 0
M  V30 43 H 6.3786 -4.6664 -0.934 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 8 9
M  V30 25 1 15 19
M  V30 26 1 17 18
M  V30 27 1 4 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 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=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9568614

>  <SMILES>
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

>  <DRUGBANK_ID>
DB00736

$$$$
DB00422
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 -2.7696 0.079 0.4743 0
M  V30 2 C -1.7406 0.7416 0.5287 0
M  V30 3 O -1.6665 2.0241 0.9926 0
M  V30 4 C -0.3625 0.2616 0.0823 0 CFG=2
M  V30 5 C -2.9218 2.5652 1.406 0
M  V30 6 C -0.2171 0.4318 -1.4272 0
M  V30 7 C -0.1199 -1.2016 0.5765 0 CFG=1
M  V30 8 C 0.7212 1.3405 -1.9413 0
M  V30 9 C -1.0082 -0.3002 -2.3268 0
M  V30 10 N 1.1467 -1.8061 0.0975 0
M  V30 11 C -0.1853 -1.3426 2.1137 0
M  V30 12 C 0.8705 1.5047 -3.3195 0
M  V30 13 C -0.8568 -0.1336 -3.7043 0
M  V30 14 C 2.3399 -1.2186 0.704 0
M  V30 15 C 1.0395 -0.76 2.814 0
M  V30 16 C 0.0828 0.7671 -4.2001 0
M  V30 17 C 2.3171 -1.3447 2.2241 0
M  V30 18 H 0.3753 0.9082 0.5751 0
M  V30 19 H -2.7529 3.5902 1.7476 0
M  V30 20 H -3.6237 2.5913 0.5665 0
M  V30 21 H -3.3328 1.9859 2.2388 0
M  V30 22 H -0.9243 -1.8324 0.1754 0
M  V30 23 H 1.346 1.9289 -1.2724 0
M  V30 24 H -1.7551 -1.0047 -1.9636 0
M  V30 25 H 1.2033 -1.7108 -0.9187 0
M  V30 26 H -0.2552 -2.4099 2.3656 0
M  V30 27 H -1.0922 -0.8791 2.517 0
M  V30 28 H 1.6012 2.2105 -3.7064 0
M  V30 29 H -1.4762 -0.7061 -4.3902 0
M  V30 30 H 2.4484 -0.1684 0.4111 0
M  V30 31 H 3.2219 -1.7421 0.3184 0
M  V30 32 H 0.9929 -0.9777 3.887 0
M  V30 33 H 1.0484 0.3313 2.7128 0
M  V30 34 H 0.1983 0.8963 -5.2731 0
M  V30 35 H 2.3944 -2.4031 2.5044 0
M  V30 36 H 3.1892 -0.838 2.6527 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 13 16
M  V30 18 1 15 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4158

>  <SMILES>
COC(=O)C(C1CCCCN1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00422

$$$$
DB00276
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 S -1.7795 5.2648 -1.2131 0
M  V30 2 O -1.0811 6.5121 -0.9848 0
M  V30 3 O -1.4173 4.3816 -2.2984 0
M  V30 4 N -1.725 4.4411 0.2687 0
M  V30 5 C -3.5158 5.6341 -1.3263 0
M  V30 6 C -1.5145 3.0312 0.2115 0
M  V30 7 C -0.2265 2.519 0.325 0
M  V30 8 C -2.5863 2.1781 -0.0316 0
M  V30 9 C -0.0142 1.1404 0.2044 0
M  V30 10 C -2.3712 0.799 -0.1254 0
M  V30 11 O 1.277 0.6943 0.3371 0
M  V30 12 C -1.0832 0.2488 -0.0066 0
M  V30 13 C 1.96 0.7832 -0.914 0
M  V30 14 N -0.9632 -1.1531 -0.06 0
M  V30 15 C 0.1306 -1.9977 0.2655 0
M  V30 16 C 0.7485 -2.7512 -0.7661 0
M  V30 17 C 0.5722 -2.1432 1.6075 0
M  V30 18 C 1.8084 -3.5995 -0.3999 0
M  V30 19 C 0.3722 -2.6791 -2.1309 0
M  V30 20 C 1.6468 -3.022 1.837 0
M  V30 21 C -0.009 -1.4808 2.7184 0
M  V30 22 N 2.2415 -3.724 0.8615 0
M  V30 23 C 2.4414 -4.3462 -1.3854 0
M  V30 24 C 1.0229 -3.4374 -3.1024 0
M  V30 25 C 2.1136 -3.1912 3.1346 0
M  V30 26 C 0.4748 -1.6673 4.0123 0
M  V30 27 C 2.061 -4.2767 -2.7273 0
M  V30 28 C 1.5437 -2.5246 4.2211 0
M  V30 29 H -1.0851 4.9419 0.8902 0
M  V30 30 H -4.0761 4.7015 -1.4076 0
M  V30 31 H -3.8178 6.1994 -0.4426 0
M  V30 32 H -3.6724 6.238 -2.223 0
M  V30 33 H 0.6213 3.1751 0.4951 0
M  V30 34 H -3.5943 2.5689 -0.1292 0
M  V30 35 H -3.2293 0.1503 -0.2855 0
M  V30 36 H 1.3809 0.34 -1.7318 0
M  V30 37 H 2.8988 0.2289 -0.8231 0
M  V30 38 H 2.2016 1.8259 -1.146 0
M  V30 39 H -1.754 -1.6549 -0.4453 0
M  V30 40 H -0.4263 -2.0114 -2.446 0
M  V30 41 H -0.8478 -0.8048 2.5739 0
M  V30 42 H 3.26 -5.0026 -1.0979 0
M  V30 43 H 0.7229 -3.3664 -4.1445 0
M  V30 44 H 2.9475 -3.8684 3.3053 0
M  V30 45 H 0.0187 -1.1419 4.8469 0
M  V30 46 H 2.5814 -4.8744 -3.4707 0
M  V30 47 H 1.9363 -2.6811 5.2219 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 1 14 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 10 12
M  V30 29 2 20 22
M  V30 30 2 24 27
M  V30 31 1 26 28
M  V30 32 1 4 29
M  V30 33 1 5 30
M  V30 34 1 5 31
M  V30 35 1 5 32
M  V30 36 1 7 33
M  V30 37 1 8 34
M  V30 38 1 10 35
M  V30 39 1 13 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 19 40
M  V30 44 1 21 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 28 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2179

>  <SMILES>
COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1

>  <DRUGBANK_ID>
DB00276

$$$$
DB00556
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 F 0.7805 1.4747 -1.1275 0
M  V30 2 C -0.2809 0.6365 -1.0779 0
M  V30 3 F -0.0429 -0.359 -1.9632 0
M  V30 4 F -1.3455 1.3314 -1.5539 0
M  V30 5 C -0.5439 0.1206 0.313 0
M  V30 6 F -0.821 1.1488 1.1674 0
M  V30 7 F -1.645 -0.6862 0.331 0
M  V30 8 C 0.6801 -0.6339 0.7629 0
M  V30 9 F 0.9622 -1.6878 -0.0379 0
M  V30 10 F 1.7856 0.1459 0.7978 0
M  V30 11 F 0.518 -1.1319 2.0152 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6432

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

>  <DRUGBANK_ID>
DB00556

$$$$
DB00712
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.1594 2.4739 -1.0368 0
M  V30 2 C 0.3031 1.2651 -0.4704 0
M  V30 3 C -0.8077 0.4267 -0.2984 0
M  V30 4 C 1.5832 0.8895 -0.0575 0
M  V30 5 C -2.1601 0.8214 -0.7329 0
M  V30 6 C -0.581 -0.821 0.307 0
M  V30 7 C 1.7982 -0.3539 0.5486 0
M  V30 8 C -2.395 1.3119 -2.0287 0
M  V30 9 C -3.2616 0.7119 0.1344 0
M  V30 10 C 0.6993 -1.2066 0.7241 0
M  V30 11 C 3.1932 -0.7524 0.9943 0 CFG=2
M  V30 12 C -3.6793 1.6769 -2.443 0
M  V30 13 C -4.5468 1.0767 -0.2776 0
M  V30 14 C 3.6783 -2.0003 0.2794 0
M  V30 15 C 3.2739 -0.9428 2.5106 0
M  V30 16 C -4.7549 1.5582 -1.5671 0
M  V30 17 O 3.5756 -3.1547 0.6633 0
M  V30 18 O 4.255 -1.7287 -0.9101 0
M  V30 19 H 2.4017 1.5859 -0.2191 0
M  V30 20 H -1.4064 -1.5172 0.4476 0
M  V30 21 H -1.5709 1.4119 -2.7328 0
M  V30 22 H -3.1237 0.351 1.1517 0
M  V30 23 H 0.8265 -2.1871 1.1822 0
M  V30 24 H 3.9016 0.0496 0.7453 0
M  V30 25 H -3.8358 2.0549 -3.4499 0
M  V30 26 H -5.3828 0.9879 0.4112 0
M  V30 27 H 2.63 -1.7582 2.8589 0
M  V30 28 H 4.2982 -1.1865 2.8143 0
M  V30 29 H 2.972 -0.0303 3.0368 0
M  V30 30 H -5.7531 1.8439 -1.8882 0
M  V30 31 H 4.4821 -2.6107 -1.2725 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 7 10
M  V30 19 1 13 16
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 18 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3394

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

>  <DRUGBANK_ID>
DB00712

$$$$
DB00122
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 -0.9106 -1.518 2.5818 0
M  V30 2 C -1.0239 -0.6511 1.4609 0
M  V30 3 C 0.3188 -0.6415 0.7166 0
M  V30 4 N 0.3662 0.2565 -0.5343 0 CHG=1
M  V30 5 C -0.6417 -0.1985 -1.5805 0
M  V30 6 C 1.7706 0.1363 -1.135 0
M  V30 7 C 0.1226 1.7162 -0.1769 0
M  V30 8 H -1.7648 -1.5229 3.0537 0
M  V30 9 H -1.2849 0.344 1.83 0
M  V30 10 H -1.8315 -1.025 0.8264 0
M  V30 11 H 1.1165 -0.3037 1.3901 0
M  V30 12 H 0.5755 -1.6591 0.3966 0
M  V30 13 H -0.4878 0.3924 -2.4884 0
M  V30 14 H -0.4767 -1.2606 -1.7823 0
M  V30 15 H -1.6508 -0.0288 -1.1966 0
M  V30 16 H 1.9448 -0.9105 -1.4002 0
M  V30 17 H 1.8223 0.769 -2.0262 0
M  V30 18 H 2.4962 0.4707 -0.3876 0
M  V30 19 H 0.2827 2.3228 -1.0734 0
M  V30 20 H -0.9091 1.8291 0.1652 0
M  V30 21 H 0.826 2.0029 0.6099 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>
305

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

>  <DRUGBANK_ID>
DB00122

$$$$
DB00797
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 N -2.5269 1.0259 -0.3156 0
M  V30 2 C -1.4894 0.2456 -0.4838 0
M  V30 3 C -3.4343 0.2545 0.5878 0
M  V30 4 N -1.5303 -0.9502 0.1713 0
M  V30 5 C -0.3316 0.6497 -1.3661 0
M  V30 6 C -2.6834 -1.0138 1.0174 0
M  V30 7 C 1.0141 0.3834 -0.7351 0
M  V30 8 C 1.4403 1.1423 0.364 0
M  V30 9 C 1.8477 -0.6303 -1.2265 0
M  V30 10 C 2.6763 0.8908 0.9604 0
M  V30 11 C 3.0839 -0.8797 -0.6284 0
M  V30 12 C 3.4975 -0.1199 0.4645 0
M  V30 13 H -3.7063 0.865 1.4549 0
M  V30 14 H -4.3501 0.0017 0.0424 0
M  V30 15 H -0.7365 -1.5705 0.2554 0
M  V30 16 H -0.4125 1.7153 -1.612 0
M  V30 17 H -0.429 0.0996 -2.3095 0
M  V30 18 H -2.3964 -0.9656 2.0722 0
M  V30 19 H -3.2744 -1.9168 0.842 0
M  V30 20 H 0.8066 1.9337 0.7606 0
M  V30 21 H 1.5412 -1.2304 -2.0803 0
M  V30 22 H 2.9986 1.4857 1.8111 0
M  V30 23 H 3.7268 -1.6649 -1.0176 0
M  V30 24 H 4.4613 -0.313 0.9278 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 4 6
M  V30 13 1 11 12
M  V30 14 1 3 13
M  V30 15 1 3 14
M  V30 16 1 4 15
M  V30 17 1 5 16
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 6 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 END CTAB
M  END
>  <Molecule Name>
5504

>  <SMILES>
C(C1=NCCN1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00797

$$$$
DB00382
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.4772 -0.5567 -1.5118 0
M  V30 2 C 0.9549 -1.4677 -0.6562 0
M  V30 3 C -0.1886 0.514 -1.0235 0
M  V30 4 C 0.7809 -1.3777 0.7402 0
M  V30 5 C 1.6542 -2.5438 -1.1874 0
M  V30 6 C -0.4036 0.7239 0.3412 0
M  V30 7 C -0.6408 1.5069 -2.0633 0
M  V30 8 C 0.0444 -0.2659 1.2395 0
M  V30 9 C 1.3459 -2.3981 1.5493 0
M  V30 10 C 2.2 -3.5432 -0.3815 0
M  V30 11 C -1.159 1.9422 0.8213 0
M  V30 12 C -1.7322 2.446 -1.5651 0
M  V30 13 N -0.1621 -0.0997 2.6139 0
M  V30 14 C 2.0471 -3.4688 0.9935 0
M  V30 15 C -1.3214 3.0412 -0.228 0
M  V30 16 H 1.7799 -2.6026 -2.2662 0
M  V30 17 H 0.234 2.0928 -2.3713 0
M  V30 18 H -1.0031 0.9719 -2.949 0
M  V30 19 H 1.2527 -2.3659 2.6301 0
M  V30 20 H 2.7428 -4.3692 -0.8322 0
M  V30 21 H -2.154 1.6149 1.1487 0
M  V30 22 H -0.6496 2.3847 1.6854 0
M  V30 23 H -2.6786 1.9019 -1.4547 0
M  V30 24 H -1.8996 3.2417 -2.2993 0
M  V30 25 H 0.0233 -0.8603 3.25 0
M  V30 26 H -0.7809 0.6238 2.9501 0
M  V30 27 H 2.4714 -4.2366 1.6349 0
M  V30 28 H -2.0685 3.7675 0.1114 0
M  V30 29 H -0.3757 3.5859 -0.3441 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 2 6 8
M  V30 16 2 10 14
M  V30 17 1 12 15
M  V30 18 1 5 16
M  V30 19 1 7 17
M  V30 20 1 7 18
M  V30 21 1 9 19
M  V30 22 1 10 20
M  V30 23 1 11 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 15 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1935

>  <SMILES>
NC1=C2CCCCC2=NC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00382

$$$$
DB00379
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 -0.7753 -0.155 -0.31 0
M  V30 2 C 0.2791 -1.0295 -0.2172 0
M  V30 3 C -0.4608 1.0785 0.3596 0
M  V30 4 C 1.2463 -1.0498 -1.2361 0
M  V30 5 C 0.3289 -1.9383 0.8525 0
M  V30 6 C -1.6501 2.0443 0.1854 0 CFG=2
M  V30 7 C 2.3274 -1.933 -1.1191 0
M  V30 8 C 1.1675 -0.1266 -2.4176 0
M  V30 9 C 1.4221 -2.8099 0.9435 0
M  V30 10 C -0.7323 -1.9698 1.9145 0
M  V30 11 N -1.9196 2.326 -1.2346 0
M  V30 12 C -1.3977 3.3573 0.9184 0
M  V30 13 C 2.4171 -2.8035 -0.0334 0
M  V30 14 H 0.4496 1.524 -0.0612 0
M  V30 15 H -0.298 0.8938 1.4284 0
M  V30 16 H -2.5501 1.5715 0.596 0
M  V30 17 H 3.105 -1.9536 -1.8794 0
M  V30 18 H 1.7435 -0.5189 -3.2626 0
M  V30 19 H 1.567 0.8575 -2.1552 0
M  V30 20 H 0.1341 -0.0163 -2.7617 0
M  V30 21 H 1.5008 -3.507 1.7749 0
M  V30 22 H -0.7787 -2.9539 2.3932 0
M  V30 23 H -1.7226 -1.7772 1.4893 0
M  V30 24 H -0.5189 -1.2208 2.683 0
M  V30 25 H -1.091 2.7352 -1.6643 0
M  V30 26 H -2.0461 1.4256 -1.7048 0
M  V30 27 H -0.5107 3.8709 0.5309 0
M  V30 28 H -1.2426 3.1787 1.9879 0
M  V30 29 H -2.2527 4.0349 0.8165 0
M  V30 30 H 3.2585 -3.4873 0.0453 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 9 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 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 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 12 29
M  V30 30 1 13 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4178

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

>  <DRUGBANK_ID>
DB00379

$$$$
DB00504
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 -4.1674 2.0019 2.563 0
M  V30 2 C -3.0164 1.2971 2.3632 0
M  V30 3 C -2.4762 1.2918 1.0802 0
M  V30 4 C -2.4059 0.6052 3.3982 0
M  V30 5 C -1.2873 0.5952 0.8002 0
M  V30 6 C -1.2419 -0.1135 3.1378 0
M  V30 7 C -0.6828 -0.1372 1.8478 0
M  V30 8 C -0.6903 0.5552 -0.6194 0 CFG=1
M  V30 9 C 0.5745 -0.9545 1.6348 0
M  V30 10 C 0.8325 0.2669 -0.5708 0 CFG=2
M  V30 11 C -1.3604 -0.6192 -1.3811 0
M  V30 12 C -0.8918 1.8678 -1.4264 0
M  V30 13 C 1.0546 -1.0646 0.1675 0 CFG=2
M  V30 14 C 1.6426 1.4398 0.0173 0
M  V30 15 C -1.0261 -1.9891 -0.7725 0
M  V30 16 C -0.1008 3.0473 -0.8561 0
M  V30 17 N 0.4081 -2.2164 -0.524 0
M  V30 18 C 1.3876 2.7292 -0.7592 0
M  V30 19 C 1.0966 -2.6291 -1.7554 0
M  V30 20 C 2.4561 -3.2047 -1.4776 0
M  V30 21 C 3.5945 -2.7754 -2.0389 0
M  V30 22 H -4.4231 1.9139 3.4956 0
M  V30 23 H -3.0092 1.8359 0.307 0
M  V30 24 H -2.8196 0.6041 4.401 0
M  V30 25 H -0.7685 -0.6684 3.9453 0
M  V30 26 H 1.373 -0.4852 2.2254 0
M  V30 27 H 0.4332 -1.9597 2.0536 0
M  V30 28 H 1.1966 0.1551 -1.6019 0
M  V30 29 H -1.0327 -0.6141 -2.4293 0
M  V30 30 H -2.4509 -0.4945 -1.4007 0
M  V30 31 H -1.9496 2.1392 -1.5087 0
M  V30 32 H -0.555 1.7079 -2.4604 0
M  V30 33 H 2.1313 -1.2646 0.2283 0
M  V30 34 H 2.7125 1.2025 -0.0213 0
M  V30 35 H 1.4005 1.6129 1.0712 0
M  V30 36 H -1.57 -2.1178 0.1707 0
M  V30 37 H -1.4346 -2.7775 -1.418 0
M  V30 38 H -0.4843 3.3184 0.1341 0
M  V30 39 H -0.2427 3.9243 -1.4981 0
M  V30 40 H 1.9133 3.5613 -0.2774 0
M  V30 41 H 1.8047 2.633 -1.7693 0
M  V30 42 H 1.1501 -1.8196 -2.4917 0
M  V30 43 H 0.5268 -3.4375 -2.2323 0
M  V30 44 H 2.4908 -4.0329 -0.7733 0
M  V30 45 H 3.6067 -1.9535 -2.7476 0
M  V30 46 H 4.543 -3.2422 -1.7923 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 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 2 20 21
M  V30 21 1 6 7
M  V30 22 1 10 13
M  V30 23 1 15 17
M  V30 24 1 16 18
M  V30 25 1 1 22
M  V30 26 1 3 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 9 26
M  V30 30 1 9 27
M  V30 31 1 10 28
M  V30 32 1 11 29
M  V30 33 1 11 30
M  V30 34 1 12 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 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 19 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 49 1 21 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5359371

>  <SMILES>
[H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2

>  <DRUGBANK_ID>
DB00504

$$$$
DB00756
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.4055 2.1088 0.1756 0
M  V30 2 C -0.4971 1.3061 1.4189 0
M  V30 3 C -0.0219 2.0582 2.5139 0
M  V30 4 C -0.2607 -0.0861 1.3535 0
M  V30 5 Cl -0.2601 3.7697 2.6436 0
M  V30 6 C 0.6671 1.4418 3.559 0
M  V30 7 C 0.4051 -0.6856 2.4418 0
M  V30 8 C -0.7308 -0.9587 0.1962 0
M  V30 9 C 0.8715 0.0702 3.5242 0
M  V30 10 O 0.5945 -2.0453 2.4305 0
M  V30 11 C -0.2371 -0.5958 -1.1988 0
M  V30 12 Cl 1.7013 -0.6916 4.8306 0
M  V30 13 C 1.1325 -0.5351 -1.5439 0
M  V30 14 C -1.1776 -0.3481 -2.2193 0
M  V30 15 Cl 2.357 -0.9325 -0.3786 0
M  V30 16 C 1.5218 -0.1786 -2.8521 0
M  V30 17 O -2.5141 -0.4588 -1.9249 0
M  V30 18 C -0.7801 0.0038 -3.5148 0
M  V30 19 Cl 3.1827 -0.0658 -3.3327 0
M  V30 20 C 0.567 0.0975 -3.8317 0
M  V30 21 Cl -1.957 0.3208 -4.7355 0
M  V30 22 H 1.0304 2.0284 4.399 0
M  V30 23 H -1.8265 -0.9619 0.2485 0
M  V30 24 H -0.4579 -2.0104 0.3469 0
M  V30 25 H 1.1128 -2.2839 3.2229 0
M  V30 26 H -3.02 -0.2041 -2.7203 0
M  V30 27 H 0.8752 0.3719 -4.8372 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 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 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 7 9
M  V30 22 1 18 20
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 17 26
M  V30 28 1 20 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3598

>  <SMILES>
OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl

>  <DRUGBANK_ID>
DB00756

$$$$
DB00208
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 Cl -1.8964 -1.7314 2.3916 0
M  V30 2 C -0.9649 -2.4955 1.152 0
M  V30 3 C -0.8401 -1.9457 -0.1348 0
M  V30 4 C -0.3405 -3.7064 1.4706 0
M  V30 5 C -0.0772 -2.6451 -1.0895 0
M  V30 6 C -1.4842 -0.6318 -0.5268 0
M  V30 7 C 0.4132 -4.3837 0.5128 0
M  V30 8 C 0.5437 -3.8534 -0.7672 0
M  V30 9 N -0.8111 0.5484 0.0393 0
M  V30 10 C 0.541 0.7282 -0.5375 0
M  V30 11 C -1.6468 1.7554 -0.1572 0
M  V30 12 C 1.1399 2.0357 -0.0944 0
M  V30 13 C -1.0986 2.9762 0.6128 0
M  V30 14 C 0.3759 3.0702 0.4068 0
M  V30 15 C 2.5205 2.4035 -0.1483 0
M  V30 16 S 1.2839 4.4468 0.8058 0
M  V30 17 C 2.7367 3.6856 0.3122 0
M  V30 18 H -0.4394 -4.1272 2.4683 0
M  V30 19 H 0.0411 -2.2466 -2.0953 0
M  V30 20 H -2.5302 -0.6713 -0.1938 0
M  V30 21 H -1.5405 -0.5524 -1.6215 0
M  V30 22 H 0.8968 -5.3236 0.7668 0
M  V30 23 H 1.131 -4.3797 -1.5159 0
M  V30 24 H 1.2019 -0.0808 -0.2062 0
M  V30 25 H 0.5053 0.718 -1.6346 0
M  V30 26 H -1.7195 1.9924 -1.2278 0
M  V30 27 H -2.668 1.5739 0.201 0
M  V30 28 H -1.6065 3.8842 0.2691 0
M  V30 29 H -1.3047 2.8568 1.6838 0
M  V30 30 H 3.3159 1.7609 -0.5051 0
M  V30 31 H 3.6769 4.2143 0.3852 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 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 7 8
M  V30 18 1 13 14
M  V30 19 1 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 10 24
M  V30 27 1 10 25
M  V30 28 1 11 26
M  V30 29 1 11 27
M  V30 30 1 13 28
M  V30 31 1 13 29
M  V30 32 1 15 30
M  V30 33 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5472

>  <SMILES>
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

>  <DRUGBANK_ID>
DB00208

$$$$
DB00786
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8541 1.1648 -2.4862 0
M  V30 2 C -0.9417 -0.057 -2.3618 0
M  V30 3 N -0.9087 -0.923 -3.4332 0
M  V30 4 C -1.0999 -0.734 -0.9805 0 CFG=1
M  V30 5 C -0.7673 -0.4343 -4.7804 0
M  V30 6 N -0.2762 0.0636 -0.073 0
M  V30 7 C -2.5832 -0.8511 -0.5105 0
M  V30 8 C 0.6087 -0.4787 0.8171 0
M  V30 9 C -2.6444 -1.5842 0.8467 0
M  V30 10 C -3.252 0.5273 -0.3461 0
M  V30 11 C -3.4066 -1.677 -1.5195 0
M  V30 12 O 0.7561 -1.6896 0.9748 0
M  V30 13 C 1.4397 0.5352 1.5923 0 CFG=1
M  V30 14 C 1.6457 -5.0E-4 3.0253 0 CFG=2
M  V30 15 C 2.795 0.7528 0.8876 0
M  V30 16 O 2.4147 -1.2057 3.0568 0
M  V30 17 C 0.3073 -0.1488 3.7676 0
M  V30 18 C 2.7337 1.4786 -0.4733 0
M  V30 19 O -0.7033 0.5018 3.5085 0
M  V30 20 N 0.358 -1.046 4.8025 0
M  V30 21 C 4.1321 1.5155 -1.0986 0
M  V30 22 C 2.1911 2.9036 -0.3545 0
M  V30 23 O -0.815 -1.2418 5.5584 0
M  V30 24 H -0.9374 -1.9225 -3.2755 0
M  V30 25 H -0.6621 -1.7384 -1.0466 0
M  V30 26 H 0.2273 0.004 -4.8974 0
M  V30 27 H -1.5267 0.3276 -4.9765 0
M  V30 28 H -0.8902 -1.2709 -5.4719 0
M  V30 29 H -0.321 1.0702 -0.2028 0
M  V30 30 H -3.6815 -1.7477 1.1623 0
M  V30 31 H -2.1549 -1.0103 1.6396 0
M  V30 32 H -2.1583 -2.5645 0.7885 0
M  V30 33 H -4.2855 0.4215 0.0045 0
M  V30 34 H -3.2871 1.0751 -1.2934 0
M  V30 35 H -2.7235 1.1488 0.3847 0
M  V30 36 H -2.9446 -2.6539 -1.7009 0
M  V30 37 H -4.4226 -1.856 -1.148 0
M  V30 38 H -3.5055 -1.1626 -2.4809 0
M  V30 39 H 0.8889 1.4803 1.6555 0
M  V30 40 H 2.2186 0.7399 3.5975 0
M  V30 41 H 3.4533 1.3227 1.5571 0
M  V30 42 H 3.279 -0.2212 0.7341 0
M  V30 43 H 1.9932 -1.8195 2.4137 0
M  V30 44 H 2.088 0.9168 -1.1575 0
M  V30 45 H 1.1677 -1.6312 4.9916 0
M  V30 46 H 4.5252 0.5021 -1.233 0
M  V30 47 H 4.8351 2.0721 -0.4693 0
M  V30 48 H 4.1057 1.9946 -2.0832 0
M  V30 49 H 1.1469 2.9123 -0.03 0
M  V30 50 H 2.7752 3.492 0.3612 0
M  V30 51 H 2.2308 3.415 -1.3225 0
M  V30 52 H -1.4559 -0.6503 5.1077 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 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 15 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 3 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 5 28
M  V30 28 1 6 29
M  V30 29 1 9 30
M  V30 30 1 9 31
M  V30 31 1 9 32
M  V30 32 1 10 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 11 38
M  V30 38 1 13 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 18 44
M  V30 44 1 20 45
M  V30 45 1 21 46
M  V30 46 1 21 47
M  V30 47 1 21 48
M  V30 48 1 22 49
M  V30 49 1 22 50
M  V30 50 1 22 51
M  V30 51 1 23 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
119031

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

>  <DRUGBANK_ID>
DB00786

$$$$
DB00573
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8225 3.5682 -1.2675 0
M  V30 2 C -2.0084 3.7186 -0.0718 0
M  V30 3 O -2.568 4.8656 0.3749 0
M  V30 4 C -1.6691 2.7665 1.0635 0 CFG=1
M  V30 5 C -1.4787 1.3269 0.6088 0
M  V30 6 C -0.447 3.2846 1.8235 0
M  V30 7 C -0.4199 0.9534 -0.2345 0
M  V30 8 C -2.3748 0.3337 1.0376 0
M  V30 9 C -0.2528 -0.3786 -0.6191 0
M  V30 10 C -2.2194 -0.9939 0.632 0
M  V30 11 O 0.7906 -0.6553 -1.4733 0
M  V30 12 C -1.1621 -1.3511 -0.2021 0
M  V30 13 C 1.5731 -1.7494 -1.1817 0
M  V30 14 C 2.0899 -1.9905 0.0938 0
M  V30 15 C 1.9037 -2.5915 -2.2437 0
M  V30 16 C 2.9078 -3.1002 0.3114 0
M  V30 17 C 2.7217 -3.7 -2.0237 0
M  V30 18 C 3.22 -3.9558 -0.7456 0
M  V30 19 H -2.7294 5.3771 -0.4462 0
M  V30 20 H -2.5278 2.7882 1.7486 0
M  V30 21 H 0.4283 3.3795 1.1714 0
M  V30 22 H -0.6422 4.2771 2.2445 0
M  V30 23 H -0.1829 2.6154 2.6497 0
M  V30 24 H 0.2801 1.6977 -0.6077 0
M  V30 25 H -3.2095 0.5858 1.6888 0
M  V30 26 H -2.9278 -1.7494 0.9617 0
M  V30 27 H -1.0587 -2.3819 -0.5286 0
M  V30 28 H 1.8662 -1.3185 0.9174 0
M  V30 29 H 1.5206 -2.3854 -3.2392 0
M  V30 30 H 3.3067 -3.2935 1.3037 0
M  V30 31 H 2.9737 -4.3608 -2.8487 0
M  V30 32 H 3.8593 -4.8182 -0.5751 0
M  V30 END ATOM
M  V30 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 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 10 12
M  V30 19 1 17 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 10 26
M  V30 28 1 12 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 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>
3342

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

>  <DRUGBANK_ID>
DB00573

$$$$
DB00784
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6844 0.1577 -1.8153 0
M  V30 2 C 2.8309 1.3338 -1.5284 0
M  V30 3 O 3.7109 2.1015 -2.1979 0
M  V30 4 C 2.1041 2.0693 -0.4583 0
M  V30 5 C 0.989 1.4728 0.1772 0
M  V30 6 C 2.545 3.3478 -0.0699 0
M  V30 7 N 0.5063 0.2086 -0.2266 0
M  V30 8 C 0.3628 2.1917 1.2095 0
M  V30 9 C 1.8948 4.0409 0.9495 0
M  V30 10 C -0.7502 -0.4206 -0.1044 0
M  V30 11 C 0.8077 3.4603 1.5922 0
M  V30 12 C -0.8304 -1.8302 0.0317 0
M  V30 13 C -1.9346 0.3299 -0.09 0
M  V30 14 C -2.0985 -2.456 0.1222 0
M  V30 15 C 0.4341 -2.657 0.0356 0
M  V30 16 C -3.1782 -0.2846 0.0321 0
M  V30 17 C -3.2591 -1.6683 0.1358 0
M  V30 18 C -2.2458 -3.9504 0.2294 0
M  V30 19 H 4.0947 1.4956 -2.8659 0
M  V30 20 H 3.4017 3.8106 -0.5543 0
M  V30 21 H 1.1731 -0.3218 -0.7931 0
M  V30 22 H -0.4718 1.7536 1.752 0
M  V30 23 H 2.2422 5.0273 1.2467 0
M  V30 24 H 0.3038 3.9887 2.3981 0
M  V30 25 H -1.9007 1.4089 -0.2145 0
M  V30 26 H 0.2977 -3.6214 0.5327 0
M  V30 27 H 1.2347 -2.1534 0.5878 0
M  V30 28 H 0.7633 -2.8364 -0.9924 0
M  V30 29 H -4.0833 0.3163 0.0313 0
M  V30 30 H -4.2394 -2.1327 0.2202 0
M  V30 31 H -1.6873 -4.4499 -0.5686 0
M  V30 32 H -3.292 -4.2594 0.1287 0
M  V30 33 H -1.8877 -4.2965 1.2041 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 9 11
M  V30 19 1 16 17
M  V30 20 1 3 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 11 24
M  V30 26 1 13 25
M  V30 27 1 15 26
M  V30 28 1 15 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4044

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

>  <DRUGBANK_ID>
DB00784

$$$$
DB00473
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3938 2.7596 1.8917 0
M  V30 2 C -0.5548 1.9937 1.9491 0
M  V30 3 O -1.3639 1.653 0.9166 0
M  V30 4 C -0.9708 1.2887 3.1918 0
M  V30 5 C -1.053 2.2588 -0.3582 0 CFG=1
M  V30 6 C -0.2177 1.4992 4.3552 0
M  V30 7 C -2.0775 0.4292 3.235 0
M  V30 8 C 0.1242 1.5167 -1.0334 0
M  V30 9 C -2.3253 2.2176 -1.1996 0
M  V30 10 C -0.566 0.858 5.5456 0
M  V30 11 C -2.4226 -0.2103 4.4282 0
M  V30 12 N -0.1708 0.0893 -1.2432 0
M  V30 13 C -1.6674 0.004 5.5807 0
M  V30 14 C 1.0059 -0.6881 -1.6559 0
M  V30 15 C 1.4638 -0.3334 -3.08 0
M  V30 16 C 0.6496 -2.1828 -1.5681 0
M  V30 17 C 2.6149 -1.2257 -3.5429 0
M  V30 18 C 1.8049 -3.0689 -2.0285 0
M  V30 19 C 2.2627 -2.705 -3.4362 0
M  V30 20 H -0.7823 3.3122 -0.2101 0
M  V30 21 H 0.6437 2.1643 4.3386 0
M  V30 22 H -2.682 0.249 2.3495 0
M  V30 23 H 0.338 2.0032 -1.9908 0
M  V30 24 H 1.0121 1.6105 -0.3981 0
M  V30 25 H -3.1175 2.7955 -0.7106 0
M  V30 26 H -2.7085 1.1968 -1.3023 0
M  V30 27 H -2.1565 2.6357 -2.1964 0
M  V30 28 H 0.022 1.0257 6.4446 0
M  V30 29 H -3.2821 -0.8757 4.4584 0
M  V30 30 H -0.5338 -0.2862 -0.365 0
M  V30 31 H -1.9384 -0.4945 6.5084 0
M  V30 32 H 1.8301 -0.5006 -0.9545 0
M  V30 33 H 0.6247 -0.4367 -3.7804 0
M  V30 34 H 1.7957 0.7095 -3.1321 0
M  V30 35 H -0.2332 -2.3969 -2.1853 0
M  V30 36 H 0.3873 -2.4487 -0.5363 0
M  V30 37 H 2.8737 -0.9831 -4.5797 0
M  V30 38 H 3.5038 -1.017 -2.9349 0
M  V30 39 H 1.496 -4.1199 -2.0017 0
M  V30 40 H 2.6452 -2.9648 -1.3312 0
M  V30 41 H 3.1324 -3.3125 -3.7103 0
M  V30 42 H 1.467 -2.9437 -4.1525 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 11 13
M  V30 20 1 18 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 19 42
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>
10770

>  <SMILES>
CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00473

$$$$
DB00813
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 0.4741 1.4229 -1.1856 0
M  V30 2 C 0.8721 0.6645 -2.0717 0
M  V30 3 N 0.7574 -0.7243 -1.9782 0
M  V30 4 C 1.5231 1.2165 -3.3375 0
M  V30 5 C 1.2161 -1.5912 -2.9958 0
M  V30 6 C 0.1413 -1.3814 -0.8045 0
M  V30 7 C 1.5987 2.7349 -3.3368 0
M  V30 8 C 0.3506 -1.975 -4.0227 0
M  V30 9 C 2.5217 -2.0851 -2.9494 0
M  V30 10 C -1.3458 -1.0369 -0.6477 0
M  V30 11 C 0.9202 -1.1258 0.4931 0
M  V30 12 C 0.8003 -2.8448 -5.016 0
M  V30 13 C 2.967 -2.9547 -3.9448 0
M  V30 14 C -1.9297 -1.7105 0.5957 0
M  V30 15 C 0.2274 -1.8013 1.6765 0
M  V30 16 C 2.1073 -3.3327 -4.9772 0
M  V30 17 N -1.1857 -1.4311 1.8351 0
M  V30 18 C -1.3962 -0.0372 2.2808 0
M  V30 19 C -0.8485 0.2514 3.6896 0
M  V30 20 C -1.2431 1.6279 4.1735 0
M  V30 21 C -0.5877 2.7666 3.6845 0
M  V30 22 C -2.2811 1.7864 5.101 0
M  V30 23 C -0.9604 4.0388 4.1204 0
M  V30 24 C -2.6517 3.0599 5.5364 0
M  V30 25 C -1.9913 4.1853 5.0467 0
M  V30 26 H 0.9419 0.8946 -4.2076 0
M  V30 27 H 2.538 0.8148 -3.4215 0
M  V30 28 H 0.1882 -2.4668 -0.9818 0
M  V30 29 H 2.0699 3.0929 -4.2573 0
M  V30 30 H 2.1866 3.0992 -2.4879 0
M  V30 31 H 0.5997 3.1785 -3.2694 0
M  V30 32 H -0.6684 -1.5995 -4.0542 0
M  V30 33 H 3.1925 -1.7954 -2.1453 0
M  V30 34 H -1.8972 -1.3725 -1.5347 0
M  V30 35 H -1.5021 0.045 -0.5878 0
M  V30 36 H 1.0304 -0.0556 0.6947 0
M  V30 37 H 1.9385 -1.5213 0.3939 0
M  V30 38 H 0.1322 -3.1441 -5.8196 0
M  V30 39 H 3.9832 -3.3394 -3.9157 0
M  V30 40 H -1.9432 -2.7972 0.4391 0
M  V30 41 H -2.9825 -1.4246 0.7114 0
M  V30 42 H 0.7918 -1.6109 2.5952 0
M  V30 43 H 0.281 -2.89 1.5409 0
M  V30 44 H 2.456 -4.0111 -5.7521 0
M  V30 45 H -2.4776 0.1553 2.3042 0
M  V30 46 H -0.9746 0.6813 1.5681 0
M  V30 47 H -1.2145 -0.5055 4.3951 0
M  V30 48 H 0.2455 0.1867 3.7091 0
M  V30 49 H 0.2153 2.6683 2.9569 0
M  V30 50 H -2.8088 0.9181 5.4889 0
M  V30 51 H -0.4473 4.9156 3.7343 0
M  V30 52 H -3.4574 3.1735 6.2567 0
M  V30 53 H -2.2814 5.1763 5.385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 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 13 16
M  V30 26 1 15 17
M  V30 27 1 24 25
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 7 29
M  V30 32 1 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 10 35
M  V30 38 1 11 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 15 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 19 48
M  V30 51 1 21 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3345

>  <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00813

$$$$
DB00401
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2991 -2.8547 1.268 0
M  V30 2 N -2.7413 -1.9254 0.5796 0 CHG=1
M  V30 3 O -3.5966 -2.0349 -0.309 0 CHG=-1
M  V30 4 C -2.2643 -0.5803 0.883 0
M  V30 5 C -0.8902 -0.2772 0.9809 0
M  V30 6 C -3.2519 0.3965 1.0986 0
M  V30 7 C -0.5501 1.0498 1.3261 0
M  V30 8 C 0.237 -1.2808 0.688 0 CFG=1
M  V30 9 C -2.8796 1.6972 1.4283 0
M  V30 10 C -1.5312 2.0212 1.5461 0
M  V30 11 C 1.0512 -0.797 -0.5163 0
M  V30 12 C 1.1117 -1.5435 1.9109 0
M  V30 13 C 2.3692 -0.512 -0.4196 0
M  V30 14 C 0.2712 -0.6734 -1.7649 0
M  V30 15 C 2.4259 -1.2239 1.9274 0
M  V30 16 C 0.5222 -2.3027 3.0327 0
M  V30 17 N 3.0106 -0.6696 0.7989 0
M  V30 18 C 3.2395 -0.0755 -1.5697 0
M  V30 19 O -0.504 -1.5313 -2.1553 0
M  V30 20 O 0.4544 0.553 -2.3102 0
M  V30 21 C 3.3457 -1.4455 3.1016 0
M  V30 22 O 0.9552 -3.3733 3.4304 0
M  V30 23 O -0.5179 -1.6138 3.5587 0
M  V30 24 C -0.3785 0.8267 -3.4447 0
M  V30 25 C -1.1726 -2.2897 4.6321 0
M  V30 26 C -0.2335 2.307 -3.8174 0
M  V30 27 C -1.0072 2.6131 -5.0976 0
M  V30 28 C -0.707 3.2138 -2.6784 0
M  V30 29 H -4.3087 0.1486 1.0154 0
M  V30 30 H 0.4959 1.3425 1.4183 0
M  V30 31 H -0.169 -2.2535 0.3915 0
M  V30 32 H -3.6394 2.4567 1.5974 0
M  V30 33 H -1.2374 3.0359 1.8066 0
M  V30 34 H 4.0076 -0.4707 0.8374 0
M  V30 35 H 4.216 -0.5705 -1.5186 0
M  V30 36 H 2.8172 -0.3308 -2.5455 0
M  V30 37 H 3.4026 1.006 -1.5289 0
M  V30 38 H 3.9688 -0.5588 3.2648 0
M  V30 39 H 4.0061 -2.2966 2.9071 0
M  V30 40 H 2.813 -1.6266 4.0393 0
M  V30 41 H -0.051 0.1945 -4.2783 0
M  V30 42 H -1.4252 0.5977 -3.2079 0
M  V30 43 H -2.0232 -1.6792 4.9474 0
M  V30 44 H -1.5495 -3.2634 4.3036 0
M  V30 45 H -0.4927 -2.4031 5.4821 0
M  V30 46 H 0.8291 2.5219 -3.9878 0
M  V30 47 H -2.078 2.4206 -4.971 0
M  V30 48 H -0.6472 1.9947 -5.9264 0
M  V30 49 H -0.8834 3.6623 -5.3857 0
M  V30 50 H -1.7587 3.0283 -2.4347 0
M  V30 51 H -0.1159 3.0516 -1.7711 0
M  V30 52 H -0.6047 4.2686 -2.9548 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 10
M  V30 29 1 15 17
M  V30 30 1 6 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 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 21 38
M  V30 40 1 21 39
M  V30 41 1 21 40
M  V30 42 1 24 41
M  V30 43 1 24 42
M  V30 44 1 25 43
M  V30 45 1 25 44
M  V30 46 1 25 45
M  V30 47 1 26 46
M  V30 48 1 27 47
M  V30 49 1 27 48
M  V30 50 1 27 49
M  V30 51 1 28 50
M  V30 52 1 28 51
M  V30 53 1 28 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4499

>  <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C

>  <DRUGBANK_ID>
DB00401

$$$$
DB00652
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 -0.5544 -5.4752 0.9505 0
M  V30 2 C -0.6842 -4.2519 0.3609 0
M  V30 3 C 0.4212 -3.4334 0.1371 0
M  V30 4 C -1.9567 -3.8464 -0.0058 0
M  V30 5 C 0.2699 -2.1762 -0.4784 0
M  V30 6 C -2.1318 -2.6001 -0.5996 0
M  V30 7 C -1.033 -1.7541 -0.83 0
M  V30 8 C 1.4728 -1.2425 -0.7049 0 CFG=1
M  V30 9 C -1.2945 -0.4156 -1.4861 0
M  V30 10 C 1.2024 -0.2541 -1.8777 0 CFG=2
M  V30 11 C 1.6679 -0.3914 0.5776 0
M  V30 12 C 2.7841 -2.0139 -0.9752 0
M  V30 13 C -0.0792 0.5395 -1.5487 0 CFG=2
M  V30 14 C 1.1388 -0.9135 -3.2649 0
M  V30 15 C 0.5061 0.5724 0.8455 0
M  V30 16 N 0.1728 1.3689 -0.343 0
M  V30 17 C -0.9185 2.3142 -0.07 0
M  V30 18 C -0.4374 3.4705 0.763 0
M  V30 19 C -0.8895 3.8912 1.9616 0
M  V30 20 C -1.9975 3.2493 2.7489 0
M  V30 21 C -0.2717 5.091 2.6316 0
M  V30 22 H 0.3851 -5.6283 1.1409 0
M  V30 23 H 1.4013 -3.774 0.453 0
M  V30 24 H -2.8091 -4.4948 0.173 0
M  V30 25 H -3.1343 -2.286 -0.8819 0
M  V30 26 H -2.1435 0.0715 -0.994 0
M  V30 27 H -1.6202 -0.6193 -2.5153 0
M  V30 28 H 2.0366 0.4624 -1.9309 0
M  V30 29 H 1.8038 -1.0357 1.4561 0
M  V30 30 H 2.5905 0.1984 0.4834 0
M  V30 31 H 2.6591 -2.7657 -1.7623 0
M  V30 32 H 3.5844 -1.3317 -1.2849 0
M  V30 33 H 3.1457 -2.5324 -0.0801 0
M  V30 34 H -0.2547 1.2408 -2.3761 0
M  V30 35 H 0.843 -0.1808 -4.0236 0
M  V30 36 H 2.121 -1.298 -3.5578 0
M  V30 37 H 0.4315 -1.7463 -3.3092 0
M  V30 38 H -0.3677 0.0225 1.2148 0
M  V30 39 H 0.8183 1.2309 1.6651 0
M  V30 40 H -1.7814 1.8081 0.3704 0
M  V30 41 H -1.2702 2.7527 -1.0131 0
M  V30 42 H 0.3807 4.0204 0.2979 0
M  V30 43 H -2.4071 2.3533 2.2791 0
M  V30 44 H -1.6323 2.9554 3.7388 0
M  V30 45 H -2.8218 3.9576 2.8829 0
M  V30 46 H -1.0292 5.8642 2.7969 0
M  V30 47 H 0.5308 5.5352 2.0337 0
M  V30 48 H 0.1536 4.8074 3.5998 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 1 10 13
M  V30 23 1 15 16
M  V30 24 1 1 22
M  V30 25 1 3 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 15 39
M  V30 42 1 17 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 20 43
M  V30 46 1 20 44
M  V30 47 1 20 45
M  V30 48 1 21 46
M  V30 49 1 21 47
M  V30 50 1 21 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441278

>  <SMILES>
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C

>  <DRUGBANK_ID>
DB00652

$$$$
DB00689
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 0.324 1.1345 0.081 0
M  V30 2 C 2.0032 0.7241 0.6309 0 CFG=1
M  V30 3 C -0.1883 1.7419 1.7202 0
M  V30 4 N 1.8796 -0.2735 1.6684 0
M  V30 5 C 2.8239 -0.3338 -0.1708 0 CFG=1
M  V30 6 C 0.1386 0.7884 2.8532 0
M  V30 7 C 1.0864 -0.1727 2.7637 0
M  V30 8 C 2.6286 -1.2327 1.093 0
M  V30 9 N 2.2455 -0.8654 -1.4333 0
M  V30 10 C -0.7043 1.0121 4.0874 0
M  V30 11 C 1.3035 -1.169 3.8433 0
M  V30 12 O 2.9088 -2.3615 1.4186 0
M  V30 13 C 2.3299 -0.1457 -2.6079 0
M  V30 14 O -2.0393 0.5942 3.7918 0
M  V30 15 O 2.3361 -1.3219 4.4694 0
M  V30 16 O 0.21 -1.918 4.0671 0
M  V30 17 O 2.8846 0.9539 -2.655 0
M  V30 18 C 1.6642 -0.8201 -3.8365 0 CFG=2
M  V30 19 C -2.8912 0.6884 4.8475 0
M  V30 20 N 2.4491 -0.523 -5.0481 0
M  V30 21 C 0.216 -0.3996 -4.0072 0
M  V30 22 O -2.6009 1.1215 5.9533 0
M  V30 23 C -4.2494 0.1917 4.4584 0
M  V30 24 C -0.1716 0.9492 -3.9609 0
M  V30 25 C -0.7667 -1.3713 -4.2579 0
M  V30 26 C -1.5082 1.3126 -4.1359 0
M  V30 27 C -2.1025 -1.0052 -4.4345 0
M  V30 28 C -2.4729 0.3359 -4.3707 0
M  V30 29 H 2.6013 1.5899 0.939 0
M  V30 30 H -1.2692 1.9046 1.6591 0
M  V30 31 H 0.2822 2.7129 1.909 0
M  V30 32 H 3.8771 -0.058 -0.31 0
M  V30 33 H 1.7494 -1.75 -1.4322 0
M  V30 34 H -0.324 0.4703 4.9599 0
M  V30 35 H -0.7009 2.0815 4.3347 0
M  V30 36 H 0.5095 -2.567 4.7378 0
M  V30 37 H 1.7109 -1.9049 -3.6802 0
M  V30 38 H 1.8709 -0.7079 -5.8659 0
M  V30 39 H 2.6319 0.4831 -5.0532 0
M  V30 40 H -4.6544 0.8116 3.6547 0
M  V30 41 H -4.186 -0.8531 4.1446 0
M  V30 42 H -4.9194 0.2555 5.3207 0
M  V30 43 H 0.5641 1.7319 -3.782 0
M  V30 44 H -0.4992 -2.4241 -4.3213 0
M  V30 45 H -1.7947 2.3602 -4.0883 0
M  V30 46 H -2.8545 -1.7668 -4.6245 0
M  V30 47 H -3.5128 0.621 -4.5072 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 5 8
M  V30 29 2 6 7
M  V30 30 1 27 28
M  V30 31 1 2 29
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 5 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 16 36
M  V30 39 1 18 37
M  V30 40 1 20 38
M  V30 41 1 20 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 25 44
M  V30 47 1 26 45
M  V30 48 1 27 46
M  V30 49 1 28 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
19150

>  <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00689

$$$$
DB00750
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 0.2329 2.5646 -0.1552 0
M  V30 2 C -0.0587 1.3897 -0.3597 0
M  V30 3 N -0.4852 0.4875 0.5987 0
M  V30 4 C -0.0688 0.7746 -1.7852 0 CFG=2
M  V30 5 C -0.6932 0.7629 1.9568 0
M  V30 6 N 0.0047 -0.7089 -1.6852 0
M  V30 7 C 1.0754 1.3605 -2.6101 0
M  V30 8 C 0.2853 1.3213 2.796 0
M  V30 9 C -1.9355 0.3864 2.4846 0
M  V30 10 C -0.4167 -1.3714 -2.9204 0
M  V30 11 C -0.0407 1.5587 4.1438 0
M  V30 12 C 1.665 1.6908 2.3287 0
M  V30 13 C -2.2355 0.6119 3.8279 0
M  V30 14 C -0.448 -2.8936 -2.7512 0
M  V30 15 C -1.2901 1.2065 4.656 0
M  V30 16 C 0.9233 -3.5112 -2.5169 0
M  V30 17 H -0.7923 -0.4083 0.227 0
M  V30 18 H -1.0327 1.066 -2.2217 0
M  V30 19 H 0.97 -0.9673 -1.4704 0
M  V30 20 H 1.0072 2.4533 -2.651 0
M  V30 21 H 2.0483 1.1118 -2.1713 0
M  V30 22 H 1.0607 0.9966 -3.6417 0
M  V30 23 H -2.6901 -0.0646 1.8454 0
M  V30 24 H -1.4272 -1.0407 -3.1885 0
M  V30 25 H 0.2495 -1.1162 -3.7514 0
M  V30 26 H 0.6901 2.0158 4.8082 0
M  V30 27 H 1.6857 2.7294 1.9864 0
M  V30 28 H 2.0101 1.0313 1.5267 0
M  V30 29 H 2.3894 1.5858 3.1444 0
M  V30 30 H -3.208 0.332 4.2233 0
M  V30 31 H -1.1156 -3.1661 -1.9245 0
M  V30 32 H -0.8773 -3.3339 -3.6594 0
M  V30 33 H -1.5208 1.394 5.7014 0
M  V30 34 H 0.8443 -4.6029 -2.4973 0
M  V30 35 H 1.6189 -3.2364 -3.3161 0
M  V30 36 H 1.3505 -3.1933 -1.5612 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 13 15
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 14 32
M  V30 33 1 15 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 36 1 16 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>
4906

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

>  <DRUGBANK_ID>
DB00750

$$$$
DB00135
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 -1.0944 -3.9132 -1.1727 0
M  V30 2 C -1.372 -3.0993 -0.3042 0
M  V30 3 O -2.5749 -3.138 0.3055 0
M  V30 4 C -0.5005 -1.9372 0.1724 0 CFG=1
M  V30 5 N 0.9251 -2.3376 0.125 0
M  V30 6 C -0.8161 -0.7202 -0.7143 0
M  V30 7 C -0.1249 0.5503 -0.2752 0
M  V30 8 C -0.5233 1.2085 0.8979 0
M  V30 9 C 0.9277 1.0845 -1.0316 0
M  V30 10 C 0.1217 2.3767 1.3107 0
M  V30 11 C 1.5719 2.2517 -0.6188 0
M  V30 12 C 1.1657 2.8877 0.5475 0
M  V30 13 O 1.8238 4.0244 0.9132 0
M  V30 14 H -3.005 -3.9297 -0.0812 0
M  V30 15 H -0.744 -1.7357 1.2219 0
M  V30 16 H 1.1356 -2.6846 -0.8127 0
M  V30 17 H 1.5079 -1.512 0.2648 0
M  V30 18 H -0.5585 -0.942 -1.7592 0
M  V30 19 H -1.8986 -0.5324 -0.7223 0
M  V30 20 H -1.3409 0.8153 1.4987 0
M  V30 21 H 1.2553 0.5979 -1.9476 0
M  V30 22 H -0.2026 2.8685 2.2223 0
M  V30 23 H 2.3875 2.6642 -1.2059 0
M  V30 24 H 1.4351 4.3546 1.7396 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 8 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 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>
6057

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

>  <DRUGBANK_ID>
DB00135

$$$$
DB00376
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1076 -1.8994 -0.3163 0
M  V30 2 C -0.8012 -0.6139 0.2474 0 CFG=1
M  V30 3 C -1.3668 0.4907 -0.662 0
M  V30 4 C -1.4711 -0.5382 1.6734 0
M  V30 5 C 0.7495 -0.4945 0.3224 0
M  V30 6 C -2.0892 0.1817 -1.8276 0
M  V30 7 C -1.1684 1.8505 -0.3544 0
M  V30 8 C -0.8754 -1.5408 2.6892 0
M  V30 9 C -3.0046 -0.7484 1.6011 0
M  V30 10 C 1.4432 -0.5416 -1.0544 0
M  V30 11 C -2.5916 1.1899 -2.654 0
M  V30 12 C -1.6707 2.8582 -1.1815 0
M  V30 13 C -1.5497 -1.4513 4.0582 0
M  V30 14 C -3.6691 -0.6561 2.9732 0
M  V30 15 N 2.9143 -0.6052 -0.9351 0
M  V30 16 C -2.3818 2.5274 -2.3311 0
M  V30 17 C -3.0569 -1.6399 3.9601 0
M  V30 18 C 3.5272 0.6431 -0.4528 0
M  V30 19 C 3.5373 -1.0137 -2.2068 0
M  V30 20 C 3.4994 1.7911 -1.4657 0
M  V30 21 C 3.502 0.0643 -3.2932 0
M  V30 22 C 4.1134 1.3699 -2.7964 0
M  V30 23 H -0.5912 -2.567 0.1643 0
M  V30 24 H -1.2951 0.4655 2.0848 0
M  V30 25 H 1.1509 -1.3349 0.9021 0
M  V30 26 H 1.0199 0.4232 0.8558 0
M  V30 27 H -2.2701 -0.8555 -2.1031 0
M  V30 28 H -0.6167 2.1416 0.5363 0
M  V30 29 H -0.9721 -2.566 2.3132 0
M  V30 30 H 0.1921 -1.3483 2.8356 0
M  V30 31 H -3.4667 0.0029 0.9518 0
M  V30 32 H -3.2291 -1.729 1.1633 0
M  V30 33 H 1.0979 -1.4488 -1.5658 0
M  V30 34 H 1.1336 0.3049 -1.6747 0
M  V30 35 H -3.1483 0.9262 -3.5494 0
M  V30 36 H -1.5068 3.9019 -0.9263 0
M  V30 37 H -1.3311 -0.4749 4.5084 0
M  V30 38 H -1.1269 -2.2109 4.7256 0
M  V30 39 H -3.5668 0.3651 3.3604 0
M  V30 40 H -4.7426 -0.8538 2.8754 0
M  V30 41 H -2.7739 3.3104 -2.9744 0
M  V30 42 H -3.5122 -1.5057 4.9478 0
M  V30 43 H -3.2786 -2.6659 3.6417 0
M  V30 44 H 4.5735 0.4287 -0.1962 0
M  V30 45 H 3.0722 0.9708 0.4873 0
M  V30 46 H 3.0706 -1.933 -2.5815 0
M  V30 47 H 4.583 -1.2825 -2.0066 0
M  V30 48 H 4.054 2.647 -1.0637 0
M  V30 49 H 2.47 2.1331 -1.6245 0
M  V30 50 H 2.4696 0.2406 -3.6178 0
M  V30 51 H 4.0527 -0.2849 -4.1742 0
M  V30 52 H 3.9732 2.1597 -3.5425 0
M  V30 53 H 5.1951 1.2376 -2.6699 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 12 16
M  V30 23 1 14 17
M  V30 24 1 21 22
M  V30 25 1 1 23
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 14 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 18 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 20 48
M  V30 51 1 20 49
M  V30 52 1 21 50
M  V30 53 1 21 51
M  V30 54 1 22 52
M  V30 55 1 22 53
M  V30 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>
5572

>  <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00376

$$$$
DB00823
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.26 5.0653 0.1605 0
M  V30 2 C 3.1002 5.3106 -0.1355 0
M  V30 3 O 2.0807 4.4161 -0.2186 0
M  V30 4 C 2.5884 6.6837 -0.45 0
M  V30 5 C 2.3617 3.0187 -0.0031 0 CFG=2
M  V30 6 C 3.1848 2.5047 -1.127 0
M  V30 7 C 1.0027 2.2439 0.1437 0 CFG=2
M  V30 8 C 3.0441 2.7251 1.3656 0
M  V30 9 C 3.8641 2.1022 -2.0328 0
M  V30 10 C 1.4843 0.9408 0.818 0 CFG=1
M  V30 11 C 0.2612 1.8699 -1.1536 0
M  V30 12 C 0.0273 3.0777 1.0309 0
M  V30 13 C 2.4104 1.4345 1.9249 0
M  V30 14 C 0.3339 0.0013 1.1919 0 CFG=1
M  V30 15 C -0.8908 0.8799 -0.8989 0
M  V30 16 C -0.4585 -0.376 -0.1063 0 CFG=2
M  V30 17 C 0.8361 -1.2589 1.9227 0
M  V30 18 C -1.6451 -1.3086 0.2704 0 CFG=2
M  V30 19 C -0.3049 -2.2315 2.2272 0
M  V30 20 C -1.062 -2.5311 0.9622 0
M  V30 21 C -2.5779 -1.7076 -0.8901 0
M  V30 22 C -1.1513 -3.7737 0.4537 0
M  V30 23 C -2.0046 -2.8473 -1.7298 0
M  V30 24 C -1.7783 -4.1021 -0.8735 0 CFG=2
M  V30 25 O -3.0278 -4.7458 -0.5742 0
M  V30 26 C -3.5141 -5.5675 -1.5412 0
M  V30 27 O -2.9846 -5.7949 -2.6194 0
M  V30 28 C -4.8141 -6.164 -1.0959 0
M  V30 29 H 2.1654 6.7002 -1.4576 0
M  V30 30 H 1.8375 6.9771 0.2879 0
M  V30 31 H 3.4162 7.3974 -0.4098 0
M  V30 32 H 2.8878 3.5443 2.0779 0
M  V30 33 H 4.1286 2.5963 1.2658 0
M  V30 34 H 4.4743 1.7519 -2.833 0
M  V30 35 H 2.117 0.3849 0.1084 0
M  V30 36 H 0.9429 1.3959 -1.8691 0
M  V30 37 H -0.1278 2.7686 -1.6472 0
M  V30 38 H 0.4916 3.4177 1.9618 0
M  V30 39 H -0.3128 3.9719 0.4954 0
M  V30 40 H -0.8714 2.5245 1.3142 0
M  V30 41 H 1.8569 1.6532 2.8452 0
M  V30 42 H 3.1771 0.6925 2.171 0
M  V30 43 H -0.3471 0.5141 1.8826 0
M  V30 44 H -1.714 1.3835 -0.3796 0
M  V30 45 H -1.2813 0.5837 -1.8789 0
M  V30 46 H 0.2255 -0.9374 -0.7606 0
M  V30 47 H 1.5946 -1.7645 1.3108 0
M  V30 48 H 1.3223 -0.9805 2.865 0
M  V30 49 H -2.2743 -0.7729 0.9959 0
M  V30 50 H 0.1057 -3.1425 2.6776 0
M  V30 51 H -0.9885 -1.7927 2.9642 0
M  V30 52 H -2.8199 -0.8544 -1.5294 0
M  V30 53 H -3.5387 -2.0353 -0.4688 0
M  V30 54 H -0.7195 -4.614 0.9917 0
M  V30 55 H -2.6966 -3.0621 -2.5517 0
M  V30 56 H -1.0559 -2.5275 -2.1778 0
M  V30 57 H -1.112 -4.7941 -1.4039 0
M  V30 58 H -4.661 -6.75 -0.1862 0
M  V30 59 H -5.5463 -5.3709 -0.9248 0
M  V30 60 H -5.195 -6.8276 -1.8775 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 3 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 10 13
M  V30 29 1 15 16
M  V30 30 1 19 20
M  V30 31 1 23 24
M  V30 32 1 4 29
M  V30 33 1 4 30
M  V30 34 1 4 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 15 44
M  V30 48 1 15 45
M  V30 49 1 16 46
M  V30 50 1 17 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 21 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 59 1 23 56
M  V30 60 1 24 57
M  V30 61 1 28 58
M  V30 62 1 28 59
M  V30 63 1 28 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 7 10 14 16 18 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9270

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

>  <DRUGBANK_ID>
DB00823

$$$$
DB00266
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.325 2.6839 -0.1625 0
M  V30 2 C -0.7248 2.117 -0.4632 0
M  V30 3 O -1.9525 2.6336 -0.0912 0
M  V30 4 C -0.6975 0.8465 -1.2298 0
M  V30 5 C -3.1473 1.9733 -0.4192 0
M  V30 6 C -1.8443 0.2111 -1.5266 0
M  V30 7 C 0.6764 0.4191 -1.6852 0
M  V30 8 C -3.1334 0.7754 -1.1262 0
M  V30 9 C -4.3356 2.5734 -0.002 0
M  V30 10 O -1.917 -0.9786 -2.2201 0
M  V30 11 C 1.4222 -0.3892 -0.6517 0
M  V30 12 C -4.3608 0.1687 -1.4189 0
M  V30 13 C -5.5491 1.9587 -0.3 0
M  V30 14 C 1.1421 -1.8462 -0.6895 0
M  V30 15 C 2.3318 0.1023 0.2073 0
M  V30 16 C -5.5622 0.757 -1.0081 0
M  V30 17 O 0.2871 -2.2949 -1.4521 0
M  V30 18 O 1.8555 -2.6745 0.1572 0
M  V30 19 O 2.6476 1.4396 0.3244 0
M  V30 20 C 3.078 -0.791 1.0934 0
M  V30 21 C 2.8162 -2.1562 1.0401 0
M  V30 22 C 4.0473 -0.3406 1.9979 0
M  V30 23 C 3.4853 -3.071 1.8533 0
M  V30 24 C 4.7281 -1.2445 2.8209 0
M  V30 25 C 4.4469 -2.609 2.7484 0
M  V30 26 H 1.2659 1.298 -1.979 0
M  V30 27 H 0.6075 -0.1438 -2.6257 0
M  V30 28 H -4.3152 3.5092 0.5491 0
M  V30 29 H -1.0951 -1.5018 -2.0942 0
M  V30 30 H -4.3931 -0.7683 -1.9713 0
M  V30 31 H -6.484 2.4136 0.0179 0
M  V30 32 H -6.5078 0.274 -1.2432 0
M  V30 33 H 1.8846 1.9988 0.0587 0
M  V30 34 H 4.2825 0.7195 2.0693 0
M  V30 35 H 3.2591 -4.1314 1.7897 0
M  V30 36 H 5.4786 -0.8798 3.5183 0
M  V30 37 H 4.9772 -3.309 3.389 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 2 12 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 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 6 8
M  V30 26 1 13 16
M  V30 27 2 20 21
M  V30 28 1 24 25
M  V30 29 1 7 26
M  V30 30 1 7 27
M  V30 31 1 9 28
M  V30 32 1 10 29
M  V30 33 1 12 30
M  V30 34 1 13 31
M  V30 35 1 16 32
M  V30 36 1 19 33
M  V30 37 1 22 34
M  V30 38 1 23 35
M  V30 39 1 24 36
M  V30 40 1 25 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54676038

>  <SMILES>
OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2

>  <DRUGBANK_ID>
DB00266

$$$$
DB00610
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 -3.2699 -0.6999 -2.4127 0
M  V30 2 C -2.3011 -0.9796 -1.4952 0
M  V30 3 C -1.2275 -0.0988 -1.3986 0
M  V30 4 C -2.3742 -2.1045 -0.6854 0
M  V30 5 C -0.1968 -0.3141 -0.4646 0
M  V30 6 C -1.349 -2.3522 0.2241 0
M  V30 7 C -0.2662 -1.4714 0.3272 0
M  V30 8 C 0.977 0.653 -0.414 0 CFG=1
M  V30 9 O 0.5308 1.9996 -0.6534 0
M  V30 10 C 1.8529 0.6679 0.8821 0 CFG=1
M  V30 11 N 3.0054 1.5839 0.725 0
M  V30 12 C 1.0842 1.1395 2.121 0
M  V30 13 H -3.9391 -1.403 -2.382 0
M  V30 14 H -1.1949 0.7594 -2.0678 0
M  V30 15 H -3.2061 -2.7976 -0.7536 0
M  V30 16 H -1.3861 -3.2379 0.8541 0
M  V30 17 H 0.5179 -1.7179 1.0385 0
M  V30 18 H 1.6292 0.3903 -1.2571 0
M  V30 19 H -0.3185 2.1015 -0.1889 0
M  V30 20 H 2.2574 -0.3317 1.0723 0
M  V30 21 H 2.6261 2.4912 0.4339 0
M  V30 22 H 3.5601 1.2812 -0.0758 0
M  V30 23 H 1.7292 1.118 3.0073 0
M  V30 24 H 0.2258 0.4955 2.3322 0
M  V30 25 H 0.7124 2.1641 2.0078 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 6 7
M  V30 13 1 1 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5906

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

>  <DRUGBANK_ID>
DB00610

$$$$
DB00577
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1212 3.3798 -6.3741 0
M  V30 2 C -2.037 2.5408 -5.484 0
M  V30 3 N -2.0216 1.1651 -5.7481 0
M  V30 4 C -1.9419 2.9074 -4.0644 0
M  V30 5 C -1.9279 0.3108 -4.77 0
M  V30 6 N -1.9166 4.1417 -3.4487 0
M  V30 7 C -1.8501 1.9202 -3.1211 0
M  V30 8 N -1.8376 0.6189 -3.4366 0
M  V30 9 N -1.9119 -1.0128 -5.029 0
M  V30 10 C -1.8162 3.8776 -2.1589 0
M  V30 11 N -1.7654 2.5263 -1.9107 0
M  V30 12 C -1.6831 1.9173 -0.5985 0
M  V30 13 O -0.8907 0.7274 -0.65 0
M  V30 14 C 0.5217 0.9717 -0.5802 0
M  V30 15 C 1.0007 1.1057 0.8654 0
M  V30 16 O 0.801 -0.1503 1.533 0
M  V30 17 C 1.0956 -0.1284 2.8669 0
M  V30 18 O 1.4941 0.8574 3.4736 0
M  V30 19 C 0.8803 -1.5157 3.5018 0 CFG=1
M  V30 20 N -0.3912 -2.1026 3.0082 0
M  V30 21 C 2.0774 -2.4493 3.2063 0
M  V30 22 C 1.8664 -3.8516 3.7921 0
M  V30 23 C 3.3868 -1.8746 3.7624 0
M  V30 24 H -1.71 -0.1125 -2.7474 0
M  V30 25 H -1.9813 -1.2969 -5.9988 0
M  V30 26 H -1.9145 -1.7273 -4.32 0
M  V30 27 H -1.7792 4.6213 -1.3725 0
M  V30 28 H -1.2919 2.6434 0.1205 0
M  V30 29 H -2.7033 1.6398 -0.3157 0
M  V30 30 H 0.7919 1.8563 -1.1671 0
M  V30 31 H 1.0037 0.1021 -1.0396 0
M  V30 32 H 2.0691 1.3479 0.8759 0
M  V30 33 H 0.4363 1.8859 1.3868 0
M  V30 34 H 0.7728 -1.3691 4.5833 0
M  V30 35 H -1.1592 -1.4756 3.2486 0
M  V30 36 H -0.3574 -2.116 1.9863 0
M  V30 37 H 2.1975 -2.5517 2.1193 0
M  V30 38 H 1.7047 -3.8077 4.8747 0
M  V30 39 H 1.0046 -4.3508 3.3379 0
M  V30 40 H 2.7405 -4.4854 3.607 0
M  V30 41 H 4.2202 -2.5628 3.5838 0
M  V30 42 H 3.644 -0.9262 3.2804 0
M  V30 43 H 3.3169 -1.7018 4.8418 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 7 8
M  V30 24 1 10 11
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 22 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 43 1 23 42
M  V30 44 1 23 43
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>
60773

>  <SMILES>
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O

>  <DRUGBANK_ID>
DB00577

$$$$
DB00857
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 N 1.6485 -0.3923 -0.9417 0
M  V30 2 C 2.0256 -1.2031 -2.1169 0
M  V30 3 C 1.8454 -1.1778 0.2856 0
M  V30 4 C 2.4079 0.862 -0.9041 0
M  V30 5 C 1.6796 -0.5716 -3.4577 0
M  V30 6 C 1.0943 -0.6089 1.4558 0
M  V30 7 C 0.336 -0.3827 -3.8931 0
M  V30 8 C 2.7432 -0.182 -4.2945 0
M  V30 9 C 0.0957 -1.2442 2.087 0
M  V30 10 C 0.1058 0.1901 -5.1706 0
M  V30 11 C -0.7971 -0.7342 -3.1237 0
M  V30 12 C 2.5006 0.3826 -5.5417 0
M  V30 13 C -0.5645 -0.6607 3.2003 0
M  V30 14 C 1.1911 0.5649 -5.9759 0
M  V30 15 C -1.2081 0.3829 -5.6299 0
M  V30 16 C -2.0979 -0.5349 -3.593 0
M  V30 17 C -1.1251 -0.1676 4.1413 0
M  V30 18 C -2.3034 0.0221 -4.8474 0
M  V30 19 C -1.8155 0.4454 5.298 0
M  V30 20 C -0.7843 0.795 6.3802 0
M  V30 21 C -2.5357 1.7226 4.8432 0
M  V30 22 C -2.8394 -0.5474 5.8656 0
M  V30 23 H 3.0971 -1.4442 -2.0783 0
M  V30 24 H 1.5102 -2.1731 -2.0903 0
M  V30 25 H 2.9107 -1.2555 0.5388 0
M  V30 26 H 1.4948 -2.2064 0.1263 0
M  V30 27 H 2.1198 1.4787 -0.0466 0
M  V30 28 H 3.4887 0.6872 -0.8512 0
M  V30 29 H 2.2013 1.4786 -1.7854 0
M  V30 30 H 1.4065 0.3693 1.8118 0
M  V30 31 H 3.7734 -0.3176 -3.9724 0
M  V30 32 H -0.24 -2.2228 1.758 0
M  V30 33 H -0.6787 -1.1593 -2.1295 0
M  V30 34 H 3.3304 0.6801 -6.177 0
M  V30 35 H 1.0219 1.007 -6.9554 0
M  V30 36 H -1.389 0.8219 -6.6088 0
M  V30 37 H -2.9453 -0.8112 -2.9712 0
M  V30 38 H -3.313 0.181 -5.216 0
M  V30 39 H -1.2644 1.2523 7.2529 0
M  V30 40 H -0.2478 -0.0977 6.7234 0
M  V30 41 H -0.034 1.5004 6.0034 0
M  V30 42 H -1.8303 2.4518 4.427 0
M  V30 43 H -3.2774 1.5067 4.0648 0
M  V30 44 H -3.0582 2.2024 5.6786 0
M  V30 45 H -2.3556 -1.4746 6.1955 0
M  V30 46 H -3.3694 -0.1227 6.7258 0
M  V30 47 H -3.5888 -0.8214 5.1133 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 3 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 12 14
M  V30 23 2 16 18
M  V30 24 1 2 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 4 28
M  V30 30 1 4 29
M  V30 31 1 6 30
M  V30 32 1 8 31
M  V30 33 1 9 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 14 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 18 38
M  V30 40 1 20 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 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1549008

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

>  <DRUGBANK_ID>
DB00857

$$$$
DB00133
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 0.1523 1.7534 -1.5246 0
M  V30 2 C 0.0758 0.5628 -1.255 0
M  V30 3 O -0.5301 -0.2834 -2.1128 0
M  V30 4 C 0.6969 -0.1332 -0.0421 0 CFG=1
M  V30 5 N 1.2924 0.8735 0.8778 0
M  V30 6 C -0.351 -0.9722 0.7009 0
M  V30 7 O -1.3097 -0.1241 1.3428 0
M  V30 8 H -0.8495 0.3064 -2.8284 0
M  V30 9 H 1.5027 -0.7736 -0.4168 0
M  V30 10 H 0.5031 1.3005 1.3763 0
M  V30 11 H 1.6683 1.634 0.3048 0
M  V30 12 H 0.1337 -1.5745 1.4774 0
M  V30 13 H -0.8888 -1.6459 0.0268 0
M  V30 14 H -1.8768 -0.7016 1.8834 0
M  V30 END ATOM
M  V30 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 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 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>
5951

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

>  <DRUGBANK_ID>
DB00133

$$$$
DB00349
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 Cl -2.9204 0.162 -3.6515 0
M  V30 2 C -2.3854 0.3514 -2.0282 0
M  V30 3 C -1.0235 0.3185 -1.7384 0
M  V30 4 C -3.3144 0.5438 -1.0138 0
M  V30 5 C -0.5655 0.4693 -0.4145 0
M  V30 6 C -2.8772 0.7059 0.3018 0
M  V30 7 N 0.8421 0.4263 -0.1683 0
M  V30 8 C -1.5076 0.6711 0.6188 0
M  V30 9 C 1.5185 1.3744 0.6038 0
M  V30 10 C 1.5556 -0.6505 -0.7723 0
M  V30 11 N -1.125 0.8528 1.9772 0
M  V30 12 O 2.7417 1.4066 0.7543 0
M  V30 13 C 0.6547 2.4028 1.2795 0
M  V30 14 C 2.6544 -0.3989 -1.603 0
M  V30 15 C 1.155 -1.9759 -0.5488 0
M  V30 16 C -0.1378 1.7488 2.3755 0
M  V30 17 C -1.8644 0.1396 3.0093 0
M  V30 18 C 3.3366 -1.456 -2.2086 0
M  V30 19 C 1.8386 -3.0308 -1.1566 0
M  V30 20 O 0.0799 2.0148 3.5584 0
M  V30 21 C 2.927 -2.77 -1.9873 0
M  V30 22 H -0.3153 0.1795 -2.5528 0
M  V30 23 H -4.3779 0.5773 -1.238 0
M  V30 24 H -3.6234 0.8791 1.0743 0
M  V30 25 H 1.3023 3.1675 1.7242 0
M  V30 26 H 0.0062 2.9188 0.5652 0
M  V30 27 H 2.9914 0.6195 -1.7802 0
M  V30 28 H 0.3177 -2.1984 0.1073 0
M  V30 29 H -2.2039 -0.8317 2.6363 0
M  V30 30 H -1.2303 -0.0321 3.8848 0
M  V30 31 H -2.7202 0.7477 3.3187 0
M  V30 32 H 4.1925 -1.2525 -2.8471 0
M  V30 33 H 1.5265 -4.0562 -0.9765 0
M  V30 34 H 3.4629 -3.5916 -2.4559 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 6 8
M  V30 22 1 13 16
M  V30 23 1 19 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 13 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2789

>  <SMILES>
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O

>  <DRUGBANK_ID>
DB00349

$$$$
DB00817
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8011 -3.9302 -1.1217 0
M  V30 2 C 0.4246 -3.1009 -0.3004 0
M  V30 3 C -0.0657 -3.4794 1.0466 0
M  V30 4 C 0.4616 -1.6555 -0.6462 0
M  V30 5 C -0.1989 -4.8868 1.4697 0
M  V30 6 C -0.3964 -2.4696 1.8671 0
M  V30 7 C 0.0793 -0.6909 0.3071 0
M  V30 8 C 0.8843 -1.2869 -1.9315 0
M  V30 9 O -0.0766 -5.883 0.7818 0
M  V30 10 O -0.495 -5.0265 2.7797 0
M  V30 11 N -0.3321 -1.109 1.5925 0
M  V30 12 C 0.1352 0.6571 -0.0947 0
M  V30 13 C 0.9305 0.0567 -2.2942 0
M  V30 14 C -0.7264 -0.1176 2.6094 0
M  V30 15 C 0.5545 1.0505 -1.3837 0
M  V30 16 C -2.1868 0.2806 2.4493 0
M  V30 17 C 0.5951 2.4718 -1.7604 0
M  V30 18 C -0.547 3.2762 -1.6733 0
M  V30 19 C 1.7771 3.0651 -2.2179 0
M  V30 20 C -0.459 4.6106 -2.0384 0
M  V30 21 C 1.7673 4.4093 -2.5566 0
M  V30 22 N 0.6745 5.1956 -2.4755 0
M  V30 23 H -0.7668 -2.6755 2.8693 0
M  V30 24 H 1.1748 -2.0478 -2.6537 0
M  V30 25 H -0.5375 -6.0009 2.8871 0
M  V30 26 H -0.1431 1.4486 0.5952 0
M  V30 27 H 1.2501 0.3205 -3.3006 0
M  V30 28 H -0.072 0.7608 2.5985 0
M  V30 29 H -0.5958 -0.5468 3.6118 0
M  V30 30 H -2.8425 -0.5924 2.5337 0
M  V30 31 H -2.3771 0.7461 1.4777 0
M  V30 32 H -2.471 0.9948 3.2284 0
M  V30 33 H -1.4974 2.8723 -1.3398 0
M  V30 34 H 2.6979 2.4968 -2.3011 0
M  V30 35 H -1.3267 5.2623 -1.9888 0
M  V30 36 H 2.6676 4.9027 -2.9114 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 7 11
M  V30 23 1 13 15
M  V30 24 1 21 22
M  V30 25 1 6 23
M  V30 26 1 8 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 14 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 19 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
287180

>  <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1

>  <DRUGBANK_ID>
DB00817

$$$$
DB00470
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1863 1.1863 -0.949 0
M  V30 2 C 0.0084 0.5516 -0.656 0
M  V30 3 C 2.0186 1.5725 0.1635 0
M  V30 4 C -0.5693 0.4934 0.6206 0
M  V30 5 C -0.5869 -0.0807 -1.7541 0
M  V30 6 C 1.1415 2.2277 1.2466 0 CFG=1
M  V30 7 C 2.8314 0.3565 0.6364 0
M  V30 8 C 3.0023 2.5945 -0.4352 0
M  V30 9 C -1.6866 -0.344 0.7731 0
M  V30 10 C 0.0909 1.2213 1.7779 0 CFG=1
M  V30 11 C -1.7434 -0.8479 -1.5995 0
M  V30 12 C 1.8903 2.8392 2.4403 0
M  V30 13 O -2.1929 -0.58 2.0228 0
M  V30 14 C -2.2804 -0.9895 -0.3179 0
M  V30 15 C -0.8259 1.9617 2.7371 0
M  V30 16 C -2.3708 -1.5404 -2.7827 0
M  V30 17 C 0.9283 3.6487 3.3199 0
M  V30 18 C -0.4518 3.0505 3.4376 0
M  V30 19 C -2.1348 -3.0546 -2.811 0
M  V30 20 C -1.3896 3.7509 4.3785 0
M  V30 21 C -0.669 -3.4295 -3.0505 0
M  V30 22 C -0.4963 -4.9446 -3.1621 0
M  V30 23 C 0.9573 -5.3233 -3.3961 0
M  V30 24 H -0.1179 0.0128 -2.7313 0
M  V30 25 H 0.5968 3.0459 0.7446 0
M  V30 26 H 3.4187 -0.0568 -0.1921 0
M  V30 27 H 3.5212 0.6197 1.4442 0
M  V30 28 H 2.1934 -0.4624 0.9821 0
M  V30 29 H 3.4963 2.1826 -1.3236 0
M  V30 30 H 2.4744 3.4949 -0.7701 0
M  V30 31 H 3.781 2.8896 0.2742 0
M  V30 32 H 0.5933 0.4433 2.3703 0
M  V30 33 H 2.353 2.0465 3.0413 0
M  V30 34 H 2.698 3.5027 2.1164 0
M  V30 35 H -2.9341 -1.203 1.9531 0
M  V30 36 H -3.1577 -1.615 -0.1773 0
M  V30 37 H -1.8308 1.5759 2.8787 0
M  V30 38 H -2.0119 -1.0912 -3.7173 0
M  V30 39 H -3.4512 -1.3474 -2.7576 0
M  V30 40 H 1.373 3.7651 4.3154 0
M  V30 41 H 0.8271 4.6553 2.8942 0
M  V30 42 H -2.7457 -3.4793 -3.6173 0
M  V30 43 H -2.4837 -3.5119 -1.877 0
M  V30 44 H -1.5319 4.791 4.0676 0
M  V30 45 H -2.3752 3.2747 4.4103 0
M  V30 46 H -0.9828 3.7436 5.3949 0
M  V30 47 H -0.0466 -3.0571 -2.2287 0
M  V30 48 H -0.3128 -2.9509 -3.9708 0
M  V30 49 H -0.8508 -5.4283 -2.2444 0
M  V30 50 H -1.1054 -5.3295 -3.9882 0
M  V30 51 H 1.058 -6.4103 -3.4732 0
M  V30 52 H 1.3334 -4.8805 -4.3238 0
M  V30 53 H 1.5896 -4.9811 -2.5706 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 4 10
M  V30 10 2 5 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 6 10
M  V30 24 1 11 14
M  V30 25 1 17 18
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 8 31
M  V30 34 1 10 32
M  V30 35 1 12 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 16 38
M  V30 41 1 16 39
M  V30 42 1 17 40
M  V30 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 20 45
M  V30 48 1 20 46
M  V30 49 1 21 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 23 52
M  V30 55 1 23 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
16078

>  <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1

>  <DRUGBANK_ID>
DB00470

$$$$
DB00439
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -5.9256 1.0251 2.288 0
M  V30 2 C -4.6528 1.1416 1.8881 0
M  V30 3 C -4.3658 1.2144 0.531 0
M  V30 4 C -3.6394 1.1879 2.8378 0
M  V30 5 C -3.0389 1.3356 0.1151 0
M  V30 6 C -2.3118 1.3089 2.4227 0
M  V30 7 C -1.9935 1.3826 1.055 0
M  V30 8 C -0.5874 1.5003 0.6094 0
M  V30 9 C 0.2538 0.358 0.5993 0
M  V30 10 C -0.0672 2.7497 0.181 0
M  V30 11 C 1.5805 0.5092 0.1799 0
M  V30 12 C -0.2655 -0.9596 1.0027 0
M  V30 13 C 1.255 2.7876 -0.2862 0
M  V30 14 C -0.9214 3.9954 0.1993 0
M  V30 15 N 2.0625 1.6982 -0.2569 0
M  V30 16 C 2.5618 -0.6518 0.1242 0
M  V30 17 C -0.9856 -1.722 0.1647 0
M  V30 18 C 1.9067 4.054 -0.8223 0
M  V30 19 O -1.4771 4.185 -1.0998 0
M  V30 20 C 3.9222 -0.2661 0.7157 0
M  V30 21 C 2.7225 -1.1356 -1.3181 0
M  V30 22 C -1.5734 -3.047 0.5452 0 CFG=1
M  V30 23 C 2.762 3.7724 -2.0641 0
M  V30 24 C 2.7531 4.7117 0.2686 0
M  V30 25 C -2.3576 5.2994 -1.134 0
M  V30 26 O -2.9816 -2.9457 0.3338 0
M  V30 27 C -1.0532 -4.2098 -0.3072 0
M  V30 28 C 0.4448 -4.4792 -0.1241 0 CFG=1
M  V30 29 O 0.7378 -4.7763 1.2412 0
M  V30 30 C 0.9815 -5.5795 -1.044 0
M  V30 31 C 0.3478 -6.9149 -0.7779 0
M  V30 32 O -0.1329 -7.2896 0.2799 0
M  V30 33 O 0.3911 -7.7306 -1.8469 0
M  V30 34 H -5.1722 1.177 -0.1943 0
M  V30 35 H -3.8879 1.1292 3.8927 0
M  V30 36 H -2.8152 1.3955 -0.949 0
M  V30 37 H -1.521 1.343 3.1695 0
M  V30 38 H -0.0393 -1.2769 2.0173 0
M  V30 39 H -1.7208 3.9285 0.9454 0
M  V30 40 H -0.326 4.8696 0.4876 0
M  V30 41 H 2.1944 -1.489 0.7273 0
M  V30 42 H -1.1921 -1.3746 -0.8461 0
M  V30 43 H 1.1402 4.7656 -1.1455 0
M  V30 44 H 4.415 0.5203 0.1332 0
M  V30 45 H 3.8122 0.0971 1.7437 0
M  V30 46 H 4.5918 -1.1328 0.7355 0
M  V30 47 H 3.1376 -0.3526 -1.9629 0
M  V30 48 H 3.3936 -1.9999 -1.3636 0
M  V30 49 H 1.7586 -1.4373 -1.7428 0
M  V30 50 H -1.4209 -3.2639 1.6087 0
M  V30 51 H 2.1691 3.2806 -2.8433 0
M  V30 52 H 3.6181 3.1275 -1.8358 0
M  V30 53 H 3.1538 4.7072 -2.4799 0
M  V30 54 H 3.2003 5.6426 -0.0961 0
M  V30 55 H 2.1458 4.9544 1.1478 0
M  V30 56 H 3.5657 4.0546 0.5991 0
M  V30 57 H -2.7404 5.4046 -2.1526 0
M  V30 58 H -1.8256 6.2168 -0.8637 0
M  V30 59 H -3.2035 5.1402 -0.4581 0
M  V30 60 H -3.2807 -2.1601 0.826 0
M  V30 61 H -1.6345 -5.1001 -0.0352 0
M  V30 62 H -1.2741 -4.022 -1.3663 0
M  V30 63 H 1.0022 -3.5677 -0.3633 0
M  V30 64 H 0.3147 -5.6347 1.4536 0
M  V30 65 H 0.8019 -5.2996 -2.0881 0
M  V30 66 H 2.0595 -5.7026 -0.8908 0
M  V30 67 H -0.0253 -8.564 -1.541 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 6 7
M  V30 34 1 13 15
M  V30 35 1 3 34
M  V30 36 1 4 35
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 12 38
M  V30 40 1 14 39
M  V30 41 1 14 40
M  V30 42 1 16 41
M  V30 43 1 17 42
M  V30 44 1 18 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 23 52
M  V30 54 1 23 53
M  V30 55 1 24 54
M  V30 56 1 24 55
M  V30 57 1 24 56
M  V30 58 1 25 57
M  V30 59 1 25 58
M  V30 60 1 25 59
M  V30 61 1 26 60
M  V30 62 1 27 61
M  V30 63 1 27 62
M  V30 64 1 28 63
M  V30 65 1 29 64
M  V30 66 1 30 65
M  V30 67 1 30 66
M  V30 68 1 33 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446156

>  <SMILES>
COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C

>  <DRUGBANK_ID>
DB00439

$$$$
DB00348
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 F 5.5919 -0.9851 0.5745 0
M  V30 2 C 4.7027 -1.6327 1.3751 0
M  V30 3 F 5.125 -1.4324 2.6516 0
M  V30 4 F 4.8684 -2.9597 1.1243 0
M  V30 5 C 3.2786 -1.1655 1.1669 0
M  V30 6 C 3.0097 0.1676 0.8167 0
M  V30 7 C 2.2011 -2.0484 1.3568 0
M  V30 8 C 1.6824 0.5909 0.645 0
M  V30 9 C 0.879 -1.6188 1.1898 0
M  V30 10 N 1.4499 1.9638 0.2217 0 CHG=1
M  V30 11 C 0.6144 -0.2938 0.825 0
M  V30 12 O 0.6615 2.1424 -0.7172 0
M  V30 13 O 2.0994 2.8482 0.7943 0 CHG=-1
M  V30 14 C -0.7907 0.1563 0.7238 0
M  V30 15 O -1.1415 1.0944 1.4328 0
M  V30 16 C -1.6961 -0.5321 -0.2677 0
M  V30 17 C -3.1528 -0.2614 0.0091 0
M  V30 18 C -1.306 -0.1985 -1.6847 0
M  V30 19 O -3.814 -1.0382 0.7026 0
M  V30 20 C -3.785 0.9925 -0.5556 0
M  V30 21 O -0.3279 -0.7392 -2.2055 0
M  V30 22 C -2.1384 0.8098 -2.444 0
M  V30 23 C -2.8508 1.7521 -1.4863 0
M  V30 24 H 3.8343 0.8666 0.6703 0
M  V30 25 H 2.3902 -3.0833 1.6462 0
M  V30 26 H 0.0705 -2.3244 1.3735 0
M  V30 27 H -1.5832 -1.6189 -0.1638 0
M  V30 28 H -4.6804 0.6863 -1.1083 0
M  V30 29 H -4.0906 1.637 0.2747 0
M  V30 30 H -1.4754 1.3843 -3.0992 0
M  V30 31 H -2.8587 0.2649 -3.063 0
M  V30 32 H -2.1145 2.3066 -0.8934 0
M  V30 33 H -3.4233 2.4963 -2.0515 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 16 27
M  V30 29 1 20 28
M  V30 30 1 20 29
M  V30 31 1 22 30
M  V30 32 1 22 31
M  V30 33 1 23 32
M  V30 34 1 23 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
115355

>  <SMILES>
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

>  <DRUGBANK_ID>
DB00348

$$$$
DB00455
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 Cl 3.8777 3.8777 -3.5541 0
M  V30 2 C 3.23 2.7665 -2.4104 0
M  V30 3 C 2.279 3.2022 -1.4865 0
M  V30 4 C 3.6668 1.4433 -2.4101 0
M  V30 5 C 1.7478 2.3041 -0.5507 0
M  V30 6 C 3.1418 0.5421 -1.483 0
M  V30 7 C 2.1723 0.9643 -0.5629 0
M  V30 8 C 0.7545 2.7579 0.4903 0
M  V30 9 C 1.6023 0.025 0.4313 0
M  V30 10 C 1.3579 2.7537 1.9001 0
M  V30 11 C 1.9267 0.2105 1.875 0
M  V30 12 C 0.7127 -0.9247 0.0244 0
M  V30 13 C 1.8069 1.4479 2.5251 0
M  V30 14 N 2.3913 -0.9045 2.5012 0
M  V30 15 C 0.2272 -1.0964 -1.4095 0
M  V30 16 C 0.021 -1.8822 0.9965 0
M  V30 17 C 2.1761 1.4941 3.8821 0
M  V30 18 C 2.7291 -0.8099 3.8025 0
M  V30 19 C -1.3041 -1.1313 -1.4712 0
M  V30 20 C -1.0008 -2.8194 0.3368 0
M  V30 21 C 2.6377 0.3563 4.5317 0
M  V30 22 N -1.8982 -2.1072 -0.5623 0
M  V30 23 C -3.2525 -2.3735 -0.5495 0
M  V30 24 O -3.7872 -3.2014 0.1782 0
M  V30 25 O -3.9332 -1.6041 -1.4441 0
M  V30 26 C -5.3453 -1.8395 -1.4718 0
M  V30 27 C -5.9575 -0.9158 -2.5068 0
M  V30 28 H 1.9605 4.2417 -1.4915 0
M  V30 29 H 4.4151 1.1085 -3.1231 0
M  V30 30 H 3.4886 -0.4889 -1.4766 0
M  V30 31 H 0.4211 3.7772 0.2568 0
M  V30 32 H -0.1474 2.1345 0.4452 0
M  V30 33 H 2.2224 3.4321 1.909 0
M  V30 34 H 0.6036 3.1928 2.5675 0
M  V30 35 H 0.5659 -0.3034 -2.0811 0
M  V30 36 H 0.6375 -2.0351 -1.8032 0
M  V30 37 H 0.7605 -2.5152 1.4979 0
M  V30 38 H -0.5039 -1.2901 1.7572 0
M  V30 39 H 2.1102 2.4283 4.4366 0
M  V30 40 H 3.0893 -1.7288 4.2553 0
M  V30 41 H -1.7171 -0.1481 -1.2124 0
M  V30 42 H -1.6303 -1.3633 -2.4918 0
M  V30 43 H -0.4858 -3.5812 -0.2615 0
M  V30 44 H -1.5654 -3.3515 1.1101 0
M  V30 45 H 2.9251 0.3832 5.5765 0
M  V30 46 H -5.7761 -1.627 -0.4868 0
M  V30 47 H -5.542 -2.8822 -1.7453 0
M  V30 48 H -7.0401 -1.0585 -2.5658 0
M  V30 49 H -5.7515 0.1308 -2.2592 0
M  V30 50 H -5.5218 -1.1008 -3.4942 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 2 11 13
M  V30 29 1 18 21
M  V30 30 1 20 22
M  V30 31 1 3 28
M  V30 32 1 4 29
M  V30 33 1 6 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 15 35
M  V30 39 1 15 36
M  V30 40 1 16 37
M  V30 41 1 16 38
M  V30 42 1 17 39
M  V30 43 1 18 40
M  V30 44 1 19 41
M  V30 45 1 19 42
M  V30 46 1 20 43
M  V30 47 1 20 44
M  V30 48 1 21 45
M  V30 49 1 26 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3957

>  <SMILES>
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2

>  <DRUGBANK_ID>
DB00455

$$$$
DB00721
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7103 -2.0216 -1.7881 0
M  V30 2 C 0.9634 -1.7428 -0.8632 0
M  V30 3 O 0.9684 -0.5855 -0.1617 0
M  V30 4 C -0.0882 -2.6586 -0.3452 0
M  V30 5 C 1.9213 0.3846 -0.618 0
M  V30 6 C -0.1659 -3.95 -0.8783 0
M  V30 7 C -0.9977 -2.274 0.6468 0
M  V30 8 C 1.7513 1.6872 0.1853 0
M  V30 9 C -1.1405 -4.8438 -0.422 0
M  V30 10 C -1.9695 -3.1755 1.0964 0
M  V30 11 N 0.4148 2.3183 0.1189 0
M  V30 12 C -2.056 -4.4623 0.5608 0
M  V30 13 C -0.0552 2.5835 -1.2504 0
M  V30 14 C 0.3295 3.5234 0.9602 0
M  V30 15 N -3.0013 -5.3556 1.0263 0
M  V30 16 C 0.8029 3.528 -2.0872 0
M  V30 17 C 0.3472 3.208 2.4527 0
M  V30 18 H 1.8008 0.5642 -1.6919 0
M  V30 19 H 2.9307 -0.0067 -0.443 0
M  V30 20 H 0.5326 -4.269 -1.6491 0
M  V30 21 H -0.9658 -1.2766 1.0796 0
M  V30 22 H 1.9537 1.4236 1.2295 0
M  V30 23 H 2.5287 2.3966 -0.123 0
M  V30 24 H -1.1772 -5.844 -0.8456 0
M  V30 25 H -2.6621 -2.8583 1.8718 0
M  V30 26 H -0.1716 1.6357 -1.7883 0
M  V30 27 H -1.0739 2.9903 -1.2019 0
M  V30 28 H 1.1322 4.2328 0.7254 0
M  V30 29 H -0.6189 4.0392 0.7629 0
M  V30 30 H -3.694 -5.0651 1.7024 0
M  V30 31 H -3.0952 -6.2697 0.6061 0
M  V30 32 H 0.3466 3.6645 -3.0733 0
M  V30 33 H 1.81 3.1311 -2.2446 0
M  V30 34 H 0.8867 4.516 -1.6248 0
M  V30 35 H 0.1298 4.1152 3.0266 0
M  V30 36 H 1.3225 2.8399 2.7835 0
M  V30 37 H -0.4123 2.4616 2.7079 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 10 12
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 17 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4914

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

>  <DRUGBANK_ID>
DB00721

$$$$
DB00645
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 2.2819 1.3371 -0.629 0
M  V30 2 C 1.1538 0.8501 -0.6834 0
M  V30 3 C 0.621 0.1162 0.5059 0
M  V30 4 C 0.2841 0.9505 -1.9239 0
M  V30 5 C -0.6139 -0.5387 0.4928 0
M  V30 6 C 1.396 0.0828 1.6734 0
M  V30 7 C 0.9193 1.865 -2.977 0
M  V30 8 C -1.0606 -1.2114 1.6355 0
M  V30 9 C 0.9443 -0.5918 2.8143 0
M  V30 10 N 0.0354 2.0802 -4.1396 0
M  V30 11 C -0.2884 -1.2415 2.7995 0
M  V30 12 C -0.116 0.8967 -5.0011 0
M  V30 13 C 0.4735 3.2368 -4.941 0
M  V30 14 O -0.8474 -1.9345 3.8362 0
M  V30 15 C 1.1291 0.5518 -5.8227 0
M  V30 16 C 1.7485 2.9867 -5.7505 0
M  V30 17 C -0.1177 -1.9749 5.0623 0
M  V30 18 C 1.6079 1.7515 -6.6333 0
M  V30 19 C -0.9184 -2.7778 6.0875 0
M  V30 20 C -2.2518 -2.1103 6.4328 0
M  V30 21 C -3.0163 -2.9056 7.4797 0
M  V30 22 H -0.691 1.3606 -1.6372 0
M  V30 23 H 0.155 -0.0612 -2.3206 0
M  V30 24 H -1.2503 -0.5473 -0.3868 0
M  V30 25 H 2.3621 0.5845 1.7033 0
M  V30 26 H 1.1086 2.8333 -2.4938 0
M  V30 27 H 1.9 1.4758 -3.2742 0
M  V30 28 H -2.023 -1.7189 1.6191 0
M  V30 29 H 1.582 -0.5888 3.6921 0
M  V30 30 H -0.9492 1.0854 -5.6916 0
M  V30 31 H -0.4277 0.0225 -4.4202 0
M  V30 32 H 0.608 4.1164 -4.2993 0
M  V30 33 H -0.3382 3.5048 -5.6302 0
M  V30 34 H 0.9013 -0.2784 -6.5011 0
M  V30 35 H 1.9341 0.2057 -5.1641 0
M  V30 36 H 2.6053 2.8639 -5.0774 0
M  V30 37 H 1.9629 3.8607 -6.3762 0
M  V30 38 H 0.0487 -0.9596 5.4424 0
M  V30 39 H 0.8458 -2.4738 4.9043 0
M  V30 40 H 2.5644 1.5223 -7.1157 0
M  V30 41 H 0.887 1.9587 -7.434 0
M  V30 42 H -1.1163 -3.7798 5.6874 0
M  V30 43 H -0.318 -2.8952 6.9972 0
M  V30 44 H -2.0729 -1.0972 6.8114 0
M  V30 45 H -2.8724 -2.0159 5.5344 0
M  V30 46 H -3.9647 -2.4115 7.713 0
M  V30 47 H -3.2386 -3.9153 7.12 0
M  V30 48 H -2.4402 -2.9896 8.4068 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 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 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 16 18
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 15 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 17 39
M  V30 41 1 18 40
M  V30 42 1 18 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 20 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 21 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3180

>  <SMILES>
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

>  <DRUGBANK_ID>
DB00645

$$$$
DB00613
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 -2.3893 -5.0226 6.6211 0
M  V30 2 C -1.6115 -4.1201 5.3801 0
M  V30 3 C -0.2917 -4.4027 5.0399 0
M  V30 4 C -2.3024 -3.109 4.7286 0
M  V30 5 C 0.3645 -3.6928 4.046 0
M  V30 6 C -1.6628 -2.3842 3.7238 0
M  V30 7 N 1.6403 -4.0146 3.789 0
M  V30 8 C -0.3247 -2.6673 3.3552 0
M  V30 9 C 2.2893 -3.3217 2.834 0
M  V30 10 C 0.3816 -1.9702 2.3383 0
M  V30 11 C 1.7152 -2.3057 2.0988 0
M  V30 12 N -0.2399 -0.938 1.5991 0
M  V30 13 C 0.2747 0.2515 1.0551 0
M  V30 14 C -0.3493 0.814 -0.0684 0
M  V30 15 C 1.4142 0.8826 1.5628 0
M  V30 16 C 0.1404 1.983 -0.682 0
M  V30 17 C 1.9112 2.0496 0.9771 0
M  V30 18 C 1.2739 2.592 -0.1362 0
M  V30 19 C -0.5524 2.5394 -1.9091 0
M  V30 20 O 1.7466 3.7461 -0.693 0
M  V30 21 N 0.1031 2.1957 -3.187 0
M  V30 22 C -0.4075 3.0608 -4.2606 0
M  V30 23 C 0.0858 0.7612 -3.5025 0
M  V30 24 C 0.3434 2.9184 -5.5807 0
M  V30 25 C -1.2775 0.1469 -3.8078 0
M  V30 26 H 0.2462 -5.1908 5.5609 0
M  V30 27 H -3.329 -2.8756 4.9982 0
M  V30 28 H -2.2153 -1.5818 3.2422 0
M  V30 29 H 3.3197 -3.6207 2.664 0
M  V30 30 H 2.2927 -1.8121 1.3253 0
M  V30 31 H -1.2113 -1.1156 1.3737 0
M  V30 32 H -1.2242 0.3267 -0.4922 0
M  V30 33 H 1.912 0.4905 2.4457 0
M  V30 34 H 2.7854 2.525 1.4108 0
M  V30 35 H -0.5811 3.6309 -1.7855 0
M  V30 36 H -1.607 2.2353 -1.9136 0
M  V30 37 H 2.6144 3.9475 -0.3086 0
M  V30 38 H -1.479 2.8986 -4.428 0
M  V30 39 H -0.2957 4.1085 -3.9526 0
M  V30 40 H 0.7492 0.5731 -4.3549 0
M  V30 41 H 0.5508 0.1955 -2.6871 0
M  V30 42 H 0.0144 3.6936 -6.2809 0
M  V30 43 H 0.1564 1.9504 -6.0548 0
M  V30 44 H 1.4224 3.0351 -5.436 0
M  V30 45 H -1.1612 -0.9227 -4.0119 0
M  V30 46 H -1.7381 0.5987 -4.6911 0
M  V30 47 H -1.9692 0.2456 -2.9667 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 6 8
M  V30 26 1 10 11
M  V30 27 1 17 18
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 9 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 17 34
M  V30 37 1 19 35
M  V30 38 1 19 36
M  V30 39 1 20 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 24 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2165

>  <SMILES>
CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

>  <DRUGBANK_ID>
DB00613

$$$$
DB00715
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.4241 -4.1824 0.2409 0
M  V30 2 C 3.5948 -3.2522 0.7319 0
M  V30 3 C 4.0551 -1.9558 0.9206 0
M  V30 4 C 2.2874 -3.5979 1.0472 0
M  V30 5 C 3.1918 -0.9854 1.4322 0
M  V30 6 C 1.4223 -2.6294 1.5595 0
M  V30 7 C 1.8623 -1.309 1.7539 0
M  V30 8 C 0.9397 -0.2328 2.3079 0 CFG=1
M  V30 9 C -0.3669 -0.0479 1.4959 0 CFG=1
M  V30 10 C 0.6191 -0.5173 3.7857 0
M  V30 11 C -1.2715 0.9915 2.1864 0
M  V30 12 C -0.0767 0.3791 0.0446 0
M  V30 13 C -0.3098 0.5469 4.3595 0
M  V30 14 N -1.5444 0.6546 3.5866 0
M  V30 15 O -1.3153 0.4957 -0.6586 0
M  V30 16 C -1.2591 0.8989 -1.9653 0
M  V30 17 C -2.509 1.0598 -2.5746 0
M  V30 18 C -0.0833 1.1446 -2.6994 0
M  V30 19 C -2.5447 1.4632 -3.8921 0
M  V30 20 C -0.1493 1.5535 -4.0377 0
M  V30 21 O -3.6667 1.6683 -4.6328 0
M  V30 22 C -1.3954 1.7041 -4.6045 0
M  V30 23 C -3.09 2.0655 -5.894 0
M  V30 24 O -1.6472 2.091 -5.883 0
M  V30 25 H 5.0821 -1.7095 0.671 0
M  V30 26 H 1.95 -4.618 0.8945 0
M  V30 27 H 3.5668 0.0252 1.5794 0
M  V30 28 H 0.4029 -2.9176 1.8067 0
M  V30 29 H 1.4796 0.7252 2.2742 0
M  V30 30 H -0.9281 -0.9921 1.4638 0
M  V30 31 H 0.1495 -1.5035 3.8971 0
M  V30 32 H 1.5452 -0.5453 4.3737 0
M  V30 33 H -2.2334 1.0602 1.666 0
M  V30 34 H -0.8202 1.9905 2.1339 0
M  V30 35 H 0.5418 -0.379 -0.4482 0
M  V30 36 H 0.4484 1.3425 0.042 0
M  V30 37 H -0.5615 0.2913 5.3948 0
M  V30 38 H 0.1962 1.5193 4.3926 0
M  V30 39 H -2.0481 -0.2321 3.6246 0
M  V30 40 H -3.4257 0.8737 -2.0264 0
M  V30 41 H 0.8999 1.0219 -2.2569 0
M  V30 42 H 0.7503 1.7442 -4.6117 0
M  V30 43 H -3.4222 1.3639 -6.6679 0
M  V30 44 H -3.4562 3.0672 -6.147 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 6 7
M  V30 25 1 13 14
M  V30 26 1 20 22
M  V30 27 1 23 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 12 35
M  V30 39 1 12 36
M  V30 40 1 13 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 17 40
M  V30 44 1 18 41
M  V30 45 1 20 42
M  V30 46 1 23 43
M  V30 47 1 23 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
43815

>  <SMILES>
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1

>  <DRUGBANK_ID>
DB00715

$$$$
DB00804
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1572 -0.5503 1.8879 0
M  V30 2 C -0.239 -0.3966 0.7393 0
M  V30 3 O 0.586 -0.2331 -0.3335 0
M  V30 4 C -1.7298 -0.2983 0.3262 0
M  V30 5 C 1.9882 -0.3026 -0.0235 0
M  V30 6 C -2.0198 1.2571 0.1806 0
M  V30 7 C -2.579 -1.0085 1.4123 0
M  V30 8 C -1.951 -1.0498 -1.0181 0
M  V30 9 C 2.7765 -0.0929 -1.325 0
M  V30 10 C -3.1866 1.6856 -0.7359 0
M  V30 11 C -2.0964 2.0356 1.5172 0
M  V30 12 C -2.3583 -2.5252 1.486 0
M  V30 13 C -1.6738 -2.5517 -0.9322 0
M  V30 14 N 4.2391 -0.2465 -1.1899 0
M  V30 15 C -4.556 1.6447 -0.0719 0
M  V30 16 C -3.4807 2.0828 2.1675 0
M  V30 17 C -2.5395 -3.2042 0.1364 0
M  V30 18 C 4.8244 0.7908 -0.3222 0
M  V30 19 C 4.8662 -0.2672 -2.5227 0
M  V30 20 C -4.5748 2.4943 1.1918 0
M  V30 21 C 5.2902 0.166 0.9862 0
M  V30 22 C 6.2895 -0.8167 -2.4812 0
M  V30 23 H 2.2152 -1.2893 0.3973 0
M  V30 24 H 2.2287 0.4769 0.7073 0
M  V30 25 H -1.1296 1.6598 -0.3278 0
M  V30 26 H -3.6427 -0.8389 1.2205 0
M  V30 27 H -2.3624 -0.6024 2.4066 0
M  V30 28 H -2.9968 -0.9424 -1.3311 0
M  V30 29 H -1.3392 -0.6167 -1.8185 0
M  V30 30 H 2.3975 -0.8341 -2.0419 0
M  V30 31 H 2.5221 0.8855 -1.7551 0
M  V30 32 H -3.2033 1.1242 -1.6735 0
M  V30 33 H -3.0013 2.7257 -1.0416 0
M  V30 34 H -1.3636 1.6581 2.2381 0
M  V30 35 H -1.7976 3.0734 1.3123 0
M  V30 36 H -1.3532 -2.7395 1.8675 0
M  V30 37 H -3.061 -2.9574 2.2082 0
M  V30 38 H -1.8834 -3.0161 -1.9027 0
M  V30 39 H -0.6147 -2.7345 -0.718 0
M  V30 40 H -5.3088 2.0266 -0.7715 0
M  V30 41 H -4.8418 0.6141 0.1569 0
M  V30 42 H -3.737 1.1137 2.6039 0
M  V30 43 H -3.459 2.7916 3.0041 0
M  V30 44 H -2.2884 -4.2675 0.2194 0
M  V30 45 H -3.5939 -3.1481 -0.1613 0
M  V30 46 H 5.6865 1.2817 -0.7894 0
M  V30 47 H 4.1162 1.6024 -0.1138 0
M  V30 48 H 4.298 -0.9297 -3.188 0
M  V30 49 H 4.8553 0.7292 -2.9818 0
M  V30 50 H -5.5536 2.4135 1.6781 0
M  V30 51 H -4.4417 3.5497 0.9228 0
M  V30 52 H 5.7334 0.9323 1.6306 0
M  V30 53 H 6.0503 -0.6021 0.8078 0
M  V30 54 H 4.462 -0.2932 1.5346 0
M  V30 55 H 6.6867 -0.8976 -3.4984 0
M  V30 56 H 6.3105 -1.8162 -2.0336 0
M  V30 57 H 6.9673 -0.1728 -1.9132 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 13 17
M  V30 23 1 16 20
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 11 35
M  V30 37 1 12 36
M  V30 38 1 12 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 15 40
M  V30 42 1 15 41
M  V30 43 1 16 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 19 48
M  V30 50 1 19 49
M  V30 51 1 20 50
M  V30 52 1 20 51
M  V30 53 1 21 52
M  V30 54 1 21 53
M  V30 55 1 21 54
M  V30 56 1 22 55
M  V30 57 1 22 56
M  V30 58 1 22 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3042

>  <SMILES>
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

>  <DRUGBANK_ID>
DB00804

$$$$
DB00767
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6645 -3.2517 -1.6645 0
M  V30 2 C -0.4812 -2.9 -1.673 0
M  V30 3 N 0.5289 -3.7747 -2.0767 0
M  V30 4 C -0.0928 -1.4983 -1.2124 0 CFG=2
M  V30 5 C 1.9432 -3.418 -2.2372 0
M  V30 6 C 0.1307 -5.1333 -2.4579 0
M  V30 7 C 0.3311 -1.512 0.2605 0 CFG=2
M  V30 8 C -1.2589 -0.5233 -1.4104 0
M  V30 9 C 2.2657 -2.8959 -3.6282 0
M  V30 10 C -0.4137 -5.2236 -3.8759 0
M  V30 11 O -0.7454 -2.0472 1.0654 0
M  V30 12 C 0.6381 -0.0837 0.7292 0
M  V30 13 N -0.8461 0.8287 -0.9937 0
M  V30 14 C -0.3944 -2.6553 2.23 0
M  V30 15 C -0.5468 0.8734 0.4619 0 CFG=2
M  V30 16 C -1.8794 1.8142 -1.3316 0
M  V30 17 O 0.7423 -2.741 2.6714 0
M  V30 18 C -1.6133 -3.1986 2.9096 0
M  V30 19 C -0.2827 2.2967 0.9683 0
M  V30 20 C -1.3191 3.2251 -1.1444 0
M  V30 21 C -0.6799 3.4118 0.2085 0
M  V30 22 C 0.2706 2.5262 2.2425 0
M  V30 23 C -0.4532 4.7148 0.6841 0
M  V30 24 C 0.4916 3.8244 2.7241 0
M  V30 25 C 0.1311 4.9298 1.9345 0
M  V30 26 O 1.0369 4.1129 3.9518 0
M  V30 27 O 0.3817 6.1673 2.4741 0
M  V30 28 C 1.5446 3.0319 4.7201 0
M  V30 29 C 0.0635 7.3058 1.6878 0
M  V30 30 H 0.7358 -1.1351 -1.8307 0
M  V30 31 H 2.5577 -4.2962 -2.0098 0
M  V30 32 H 2.2205 -2.6564 -1.506 0
M  V30 33 H -0.6439 -5.4763 -1.7615 0
M  V30 34 H 0.9844 -5.8086 -2.3353 0
M  V30 35 H 1.2197 -2.1409 0.3836 0
M  V30 36 H -2.158 -0.8433 -0.8669 0
M  V30 37 H -1.5209 -0.5159 -2.4767 0
M  V30 38 H 1.6083 -2.0668 -3.9079 0
M  V30 39 H 2.1575 -3.6802 -4.3817 0
M  V30 40 H 3.3007 -2.5417 -3.6669 0
M  V30 41 H 0.3467 -4.9617 -4.6155 0
M  V30 42 H -1.2657 -4.5525 -4.0224 0
M  V30 43 H -0.7462 -6.245 -4.0861 0
M  V30 44 H 1.5396 0.2846 0.2214 0
M  V30 45 H 0.8679 -0.1181 1.7988 0
M  V30 46 H -1.4262 0.5205 1.0208 0
M  V30 47 H -2.7782 1.669 -0.7172 0
M  V30 48 H -2.1838 1.7111 -2.3804 0
M  V30 49 H -2.2893 -2.3795 3.1676 0
M  V30 50 H -2.1122 -3.9186 2.256 0
M  V30 51 H -1.3173 -3.7116 3.8292 0
M  V30 52 H -2.1345 3.9467 -1.2746 0
M  V30 53 H -0.5634 3.43 -1.9134 0
M  V30 54 H 0.514 1.675 2.8672 0
M  V30 55 H -0.7515 5.5468 0.0545 0
M  V30 56 H 0.7372 2.3666 5.043 0
M  V30 57 H 2.0087 3.4495 5.6189 0
M  V30 58 H 2.3174 2.4821 4.1725 0
M  V30 59 H 0.6354 7.3151 0.7541 0
M  V30 60 H 0.3461 8.196 2.2583 0
M  V30 61 H -1.0127 7.364 1.4947 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 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 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 13 15
M  V30 30 1 20 21
M  V30 31 1 24 25
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 8 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 12 44
M  V30 47 1 12 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 16 48
M  V30 51 1 18 49
M  V30 52 1 18 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 28 56
M  V30 59 1 28 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 29 60
M  V30 63 1 29 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 7 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2342

>  <SMILES>
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

>  <DRUGBANK_ID>
DB00767

$$$$
DB00608
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 Cl 7.7527 0.3155 -2.2103 0
M  V30 2 C 6.1664 0.0271 -1.6095 0
M  V30 3 C 5.1903 -0.4978 -2.45 0
M  V30 4 C 5.8688 0.3136 -0.2865 0
M  V30 5 C 3.9032 -0.7438 -1.9964 0
M  V30 6 C 4.5788 0.0764 0.189 0
M  V30 7 N 3.0358 -1.2658 -2.8721 0
M  V30 8 C 3.5633 -0.4468 -0.6516 0
M  V30 9 C 1.7903 -1.5274 -2.4382 0
M  V30 10 C 2.2249 -0.7013 -0.2271 0
M  V30 11 C 1.352 -1.2776 -1.1521 0
M  V30 12 N 1.8302 -0.4417 1.083 0
M  V30 13 C 0.5478 -0.8118 1.6785 0 CFG=2
M  V30 14 C -0.4936 0.2791 1.3755 0
M  V30 15 C 0.7677 -0.9933 3.1837 0
M  V30 16 C -1.9014 -0.0821 1.867 0
M  V30 17 C -2.9681 0.9206 1.4045 0
M  V30 18 N -3.1214 0.891 -0.0631 0
M  V30 19 C -2.9947 2.2528 -0.6162 0
M  V30 20 C -4.384 0.2524 -0.4784 0
M  V30 21 C -2.8039 2.277 -2.1297 0
M  V30 22 C -4.4739 -1.2233 -0.0997 0
M  V30 23 H 5.4318 -0.728 -3.4846 0
M  V30 24 H 6.6278 0.7149 0.3793 0
M  V30 25 H 4.3794 0.2947 1.2338 0
M  V30 26 H 1.1227 -1.9582 -3.1789 0
M  V30 27 H 0.3244 -1.5153 -0.9062 0
M  V30 28 H 2.3775 0.2312 1.6041 0
M  V30 29 H 0.2116 -1.7797 1.2884 0
M  V30 30 H -0.5194 0.4562 0.2943 0
M  V30 31 H -0.183 1.23 1.8282 0
M  V30 32 H 1.047 -0.0484 3.6632 0
M  V30 33 H 1.5755 -1.7096 3.3725 0
M  V30 34 H -0.1315 -1.3751 3.6761 0
M  V30 35 H -2.161 -1.0929 1.5335 0
M  V30 36 H -1.9113 -0.1007 2.963 0
M  V30 37 H -3.9166 0.7092 1.9144 0
M  V30 38 H -2.6713 1.9154 1.7634 0
M  V30 39 H -3.8545 2.8741 -0.3359 0
M  V30 40 H -2.1017 2.7296 -0.1913 0
M  V30 41 H -5.2473 0.7908 -0.0671 0
M  V30 42 H -4.4787 0.2877 -1.5686 0
M  V30 43 H -2.5446 3.2904 -2.4545 0
M  V30 44 H -3.7127 1.9881 -2.6651 0
M  V30 45 H -1.9907 1.6104 -2.4356 0
M  V30 46 H -5.3766 -1.6643 -0.5359 0
M  V30 47 H -4.5315 -1.3673 0.9831 0
M  V30 48 H -3.6125 -1.7809 -0.4819 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 6 8
M  V30 23 1 10 11
M  V30 24 1 3 23
M  V30 25 1 4 24
M  V30 26 1 6 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 19 39
M  V30 41 1 19 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 22 48
M  V30 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>
2719

>  <SMILES>
CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12

>  <DRUGBANK_ID>
DB00608

$$$$
DB00388
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 -1.0101 -4.0455 -0.0776 0
M  V30 2 C -1.2478 -2.7546 -0.4484 0
M  V30 3 C -0.184 -1.8594 -0.3893 0
M  V30 4 C -2.5073 -2.3421 -0.8688 0
M  V30 5 C -0.3658 -0.5175 -0.7581 0
M  V30 6 C -2.7019 -1.011 -1.2345 0
M  V30 7 C -1.6399 -0.1047 -1.1772 0
M  V30 8 C 0.792 0.4498 -0.6602 0 CFG=1
M  V30 9 O 0.6319 1.5339 -1.5836 0
M  V30 10 C 0.9343 1.031 0.767 0
M  V30 11 N 2.0124 2.0437 0.7936 0
M  V30 12 C 2.1013 2.6585 2.1138 0
M  V30 13 H -1.8279 -4.5548 -0.2004 0
M  V30 14 H 0.7875 -2.216 -0.0568 0
M  V30 15 H -3.3414 -3.0341 -0.9186 0
M  V30 16 H -3.68 -0.6741 -1.5679 0
M  V30 17 H -1.8075 0.9305 -1.4696 0
M  V30 18 H 1.7169 -0.0646 -0.9487 0
M  V30 19 H 1.1649 2.2578 -1.196 0
M  V30 20 H -0.0085 1.5149 1.0525 0
M  V30 21 H 1.1399 0.2291 1.4862 0
M  V30 22 H 2.9017 1.5854 0.5863 0
M  V30 23 H 2.321 1.9163 2.8881 0
M  V30 24 H 1.1742 3.1814 2.3698 0
M  V30 25 H 2.908 3.398 2.1167 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 6 7
M  V30 13 1 1 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 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>
6041

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

>  <DRUGBANK_ID>
DB00388

$$$$
DB00668
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4663 1.5551 -3.8135 0
M  V30 2 C 0.7941 0.7948 -2.7242 0
M  V30 3 C 2.1354 0.4686 -2.5449 0
M  V30 4 C -0.1667 0.3568 -1.8176 0
M  V30 5 O 3.0695 0.9085 -3.4385 0
M  V30 6 C 2.5387 -0.3024 -1.4672 0
M  V30 7 C 0.2204 -0.427 -0.7162 0
M  V30 8 C 1.5813 -0.7495 -0.5539 0
M  V30 9 C -0.8119 -0.8787 0.2931 0 CFG=1
M  V30 10 O -0.5353 -2.2181 0.7145 0
M  V30 11 C -0.848 0.0436 1.5354 0
M  V30 12 N -1.7991 -0.492 2.5323 0
M  V30 13 C -1.7762 0.3166 3.7466 0
M  V30 14 H -0.5009 1.6505 -3.8361 0
M  V30 15 H -1.2123 0.6146 -1.9557 0
M  V30 16 H 2.5548 1.4115 -4.1001 0
M  V30 17 H 3.5857 -0.558 -1.3387 0
M  V30 18 H 1.8977 -1.3629 0.2881 0
M  V30 19 H -1.8019 -0.9029 -0.1787 0
M  V30 20 H -0.9566 -2.2869 1.5953 0
M  V30 21 H 0.1507 0.078 1.9886 0
M  V30 22 H -1.127 1.0628 1.2421 0
M  V30 23 H -2.7427 -0.4688 2.1417 0
M  V30 24 H -2.058 1.3547 3.5424 0
M  V30 25 H -0.7872 0.298 4.2156 0
M  V30 26 H -2.4905 -0.0911 4.4685 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 7 8
M  V30 14 1 1 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
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>
5816

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

>  <DRUGBANK_ID>
DB00668

$$$$
DB00360
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1185 2.5897 0.2352 0
M  V30 2 C -1.7759 2.1086 -0.8457 0
M  V30 3 N -2.1643 2.6369 -2.06 0
M  V30 4 C -0.8756 0.8834 -0.834 0
M  V30 5 C -1.7169 2.0795 -3.1362 0
M  V30 6 N -0.4646 0.3475 0.3894 0
M  V30 7 C -0.473 0.3864 -2.0281 0
M  V30 8 N -0.8969 1.0019 -3.1694 0
M  V30 9 N -2.0597 2.5605 -4.3483 0
M  V30 10 C 0.6233 -0.6383 0.4472 0 CFG=1
M  V30 11 N 0.354 -0.7221 -2.0562 0
M  V30 12 C 0.5086 -1.5358 1.6952 0 CFG=1
M  V30 13 C 0.6251 -1.518 -0.8491 0
M  V30 14 O 1.5344 -2.545 1.6768 0
M  V30 15 C 0.586 -0.7817 3.04 0 CFG=1
M  V30 16 O 0.5098 -1.764 4.0882 0
M  V30 17 C 1.8838 -0.0113 3.2502 0
M  V30 18 H -0.7084 0.9311 1.1874 0
M  V30 19 H -0.5694 0.6229 -4.0401 0
M  V30 20 H -2.6728 3.3662 -4.3709 0
M  V30 21 H -1.7496 2.168 -5.2214 0
M  V30 22 H 1.5772 -0.0964 0.4581 0
M  V30 23 H 0.6098 -1.1121 -2.9521 0
M  V30 24 H -0.4438 -2.081 1.6676 0
M  V30 25 H -0.1519 -2.2889 -0.7783 0
M  V30 26 H 1.588 -2.0278 -0.9616 0
M  V30 27 H 1.5953 -2.868 2.6005 0
M  V30 28 H -0.2629 -0.1 3.1595 0
M  V30 29 H -0.4271 -2.017 4.1772 0
M  V30 30 H 1.9859 0.8126 2.5388 0
M  V30 31 H 1.914 0.408 4.2622 0
M  V30 32 H 2.7572 -0.666 3.1605 0
M  V30 END ATOM
M  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 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 11 13
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 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 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
44257

>  <SMILES>
[H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O

>  <DRUGBANK_ID>
DB00360

$$$$
DB00179
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8234 -2.1217 -1.8857 0
M  V30 2 C 5.0176 -1.5776 -0.9271 0
M  V30 3 C 5.4045 -1.5912 0.4091 0
M  V30 4 C 3.7934 -1.0413 -1.3039 0
M  V30 5 O 6.6419 -2.0424 0.7669 0
M  V30 6 C 4.5515 -1.1169 1.3938 0
M  V30 7 C 2.9228 -0.542 -0.3237 0
M  V30 8 C 3.31 -0.5913 1.027 0
M  V30 9 C 1.5793 0.0331 -0.7128 0
M  V30 10 C 0.3867 -0.8867 -0.3627 0 CFG=1
M  V30 11 C -0.9961 -0.1686 -0.4653 0 CFG=1
M  V30 12 C 0.4056 -2.1597 -1.224 0
M  V30 13 C -1.1435 0.9071 0.6387 0
M  V30 14 C -1.2614 0.4311 -1.853 0
M  V30 15 C -2.5693 1.3586 0.8614 0
M  V30 16 C -3.4832 0.5197 1.5173 0
M  V30 17 C -2.999 2.6174 0.4067 0
M  V30 18 C -4.7928 0.9415 1.7041 0
M  V30 19 C -4.3147 3.0393 0.615 0
M  V30 20 O -5.6857 0.0867 2.2837 0
M  V30 21 C -5.1984 2.2026 1.2792 0
M  V30 22 O -6.4628 2.6469 1.5379 0
M  V30 23 H 6.226 -2.9099 -1.4769 0
M  V30 24 H 3.5131 -1.0331 -2.3536 0
M  V30 25 H 7.2457 -1.7484 0.0602 0
M  V30 26 H 4.8531 -1.1375 2.4366 0
M  V30 27 H 2.6468 -0.2111 1.8013 0
M  V30 28 H 1.4849 0.9995 -0.2042 0
M  V30 29 H 1.5779 0.2621 -1.7859 0
M  V30 30 H 0.4928 -1.2203 0.6789 0
M  V30 31 H -1.7647 -0.9352 -0.2946 0
M  V30 32 H -0.4814 -2.7733 -1.0342 0
M  V30 33 H 1.279 -2.7774 -0.9907 0
M  V30 34 H 0.4387 -1.9282 -2.293 0
M  V30 35 H -0.7697 0.5166 1.5945 0
M  V30 36 H -0.5194 1.7795 0.4102 0
M  V30 37 H -1.1385 -0.3149 -2.6432 0
M  V30 38 H -2.2883 0.8035 -1.9281 0
M  V30 39 H -0.5897 1.2687 -2.0661 0
M  V30 40 H -3.1818 -0.4641 1.8663 0
M  V30 41 H -2.3079 3.2802 -0.1097 0
M  V30 42 H -4.6378 4.0189 0.2761 0
M  V30 43 H -6.5273 0.2218 1.8103 0
M  V30 44 H -6.687 2.3075 2.4239 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 19 21
M  V30 24 1 1 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 12 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 14 39
M  V30 41 1 16 40
M  V30 42 1 17 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 22 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
71398

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

>  <DRUGBANK_ID>
DB00179

$$$$
DB00336
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 -2.5981 -2.0466 3.9386 0
M  V30 2 N -2.3215 -1.8401 2.7482 0 CHG=1
M  V30 3 O -2.9085 -2.3259 1.7747 0 CHG=-1
M  V30 4 C -1.2227 -0.9587 2.5058 0
M  V30 5 O -0.9022 -0.7183 1.2081 0
M  V30 6 C -0.3934 -0.2792 3.366 0
M  V30 7 C 0.1655 0.1416 1.2234 0
M  V30 8 C 0.5073 0.4347 2.5339 0
M  V30 9 C 0.7374 0.5852 -0.0201 0
M  V30 10 N 0.2734 0.1961 -1.1627 0
M  V30 11 N 0.9082 0.6922 -2.2666 0
M  V30 12 C 0.4885 0.3371 -3.5291 0
M  V30 13 O -0.4362 -0.4111 -3.8159 0
M  V30 14 N 1.2265 0.9179 -4.5163 0
M  V30 15 H -0.4346 -0.2975 4.4469 0
M  V30 16 H 1.3108 1.086 2.8517 0
M  V30 17 H 1.5955 1.277 0.0505 0
M  V30 18 H 1.6892 1.3224 -2.1636 0
M  V30 19 H 1.9988 1.5418 -4.3591 0
M  V30 20 H 0.9597 0.6902 -5.465 0
M  V30 END ATOM
M  V30 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 2 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 7 8
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 11 18
M  V30 19 1 14 19
M  V30 20 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5447130

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

>  <DRUGBANK_ID>
DB00336

$$$$
DB00274
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 1.4213 0.5014 -0.6686 0
M  V30 2 C 0.0473 -0.2103 -1.6251 0 CFG=1
M  V30 3 C 2.0034 -1.1328 -0.109 0
M  V30 4 N -0.8196 -0.8764 -0.6758 0
M  V30 5 C -1.1923 0.6981 -2.0232 0 CFG=2
M  V30 6 C 0.904 -1.9685 0.5217 0
M  V30 7 C -0.4079 -1.7892 0.2401 0
M  V30 8 C -1.9814 -0.3066 -1.0453 0
M  V30 9 O -1.609 0.5743 -3.414 0
M  V30 10 N -1.1777 2.1007 -1.5173 0
M  V30 11 C 1.412 -3.0061 1.5009 0
M  V30 12 C -1.4501 -2.5322 0.9906 0
M  V30 13 O -3.124 -0.4756 -0.6866 0
M  V30 14 C -2.9513 0.928 -3.7158 0
M  V30 15 C -0.3792 3.0696 -2.0799 0
M  V30 16 S 1.6076 -2.2505 3.1443 0
M  V30 17 O -1.7063 -3.716 0.878 0
M  V30 18 O -2.0824 -1.729 1.8625 0
M  V30 19 O 0.3481 2.8694 -3.0483 0
M  V30 20 C -0.5037 4.4386 -1.4399 0
M  V30 21 C 2.2884 -3.5751 4.014 0
M  V30 22 S -1.8168 5.3959 -2.2687 0
M  V30 23 N 2.656 -4.7392 3.5323 0
M  V30 24 N 2.5421 -3.5587 5.3537 0
M  V30 25 C -1.0377 5.6421 -3.9107 0
M  V30 26 N 3.1437 -5.4501 4.604 0
M  V30 27 N 3.0787 -4.7358 5.7206 0
M  V30 28 C 2.3199 -2.5206 6.3199 0
M  V30 29 C 0.1938 6.4419 -3.8633 0
M  V30 30 N 1.1634 7.0792 -3.8163 0
M  V30 31 H 0.3721 -0.871 -2.4386 0
M  V30 32 H 2.4442 -1.6752 -0.9522 0
M  V30 33 H 2.8027 -0.9393 0.6133 0
M  V30 34 H -1.7803 2.3498 -0.7412 0
M  V30 35 H 0.7399 -3.8656 1.5759 0
M  V30 36 H 2.375 -3.3961 1.1508 0
M  V30 37 H -3.0721 0.9198 -4.8022 0
M  V30 38 H -3.1834 1.931 -3.3475 0
M  V30 39 H -3.6422 0.1993 -3.2847 0
M  V30 40 H -2.7915 -2.2911 2.237 0
M  V30 41 H -0.7697 4.3317 -0.3833 0
M  V30 42 H 0.4578 4.9573 -1.4818 0
M  V30 43 H -0.8651 4.6744 -4.3882 0
M  V30 44 H -1.7756 6.163 -4.5302 0
M  V30 45 H 2.6364 -2.8652 7.3081 0
M  V30 46 H 2.9059 -1.6438 6.0339 0
M  V30 47 H 1.2536 -2.2826 6.341 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 3 29 30
M  V30 30 1 5 8
M  V30 31 2 6 7
M  V30 32 2 26 27
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 11 36
M  V30 39 1 14 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 18 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 25 43
M  V30 46 1 25 44
M  V30 47 1 28 45
M  V30 48 1 28 46
M  V30 49 1 28 47
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>
42008

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O

>  <DRUGBANK_ID>
DB00274

$$$$
DB00792
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 N -0.6266 -2.6655 -0.2349 0
M  V30 2 C -0.8755 -1.3434 -0.4028 0
M  V30 3 C -1.4497 -3.573 -0.8074 0
M  V30 4 N -0.0192 -0.4385 0.2013 0
M  V30 5 C -1.9794 -0.9477 -1.1604 0
M  V30 6 C -2.551 -3.2423 -1.5677 0
M  V30 7 C -0.052 0.9972 -0.0637 0
M  V30 8 C 1.16 -0.9668 0.8994 0
M  V30 9 C -2.82 -1.8974 -1.7457 0
M  V30 10 C -1.1752 1.723 0.6554 0
M  V30 11 C 2.3263 -1.2886 -0.0694 0
M  V30 12 C -1.7107 2.8929 0.0921 0
M  V30 13 C -1.6568 1.3005 1.9036 0
M  V30 14 N 2.9772 -0.1046 -0.6874 0
M  V30 15 C -2.7195 3.603 0.7463 0
M  V30 16 C -2.6665 2.0103 2.5563 0
M  V30 17 C 3.779 -0.5253 -1.8387 0
M  V30 18 C 3.8262 0.6019 0.2736 0
M  V30 19 C -3.1986 3.1599 1.977 0
M  V30 20 H -1.185 -4.6102 -0.6267 0
M  V30 21 H -2.2178 0.0986 -1.3065 0
M  V30 22 H -3.1806 -4.008 -2.0038 0
M  V30 23 H 0.8766 1.4751 0.2707 0
M  V30 24 H -0.1074 1.1739 -1.1455 0
M  V30 25 H 0.9052 -1.869 1.4706 0
M  V30 26 H 1.4862 -0.2516 1.6637 0
M  V30 27 H -3.6776 -1.5778 -2.3298 0
M  V30 28 H 3.0761 -1.885 0.4669 0
M  V30 29 H 1.933 -1.9339 -0.8649 0
M  V30 30 H -1.3427 3.2582 -0.8641 0
M  V30 31 H -1.2529 0.4041 2.3695 0
M  V30 32 H -3.1291 4.5035 0.2967 0
M  V30 33 H -3.0363 1.6629 3.5173 0
M  V30 34 H 3.1455 -0.9975 -2.5978 0
M  V30 35 H 4.5683 -1.2317 -1.5573 0
M  V30 36 H 4.246 0.341 -2.3204 0
M  V30 37 H 4.6212 -0.038 0.673 0
M  V30 38 H 3.242 0.99 1.1133 0
M  V30 39 H 4.2942 1.473 -0.1989 0
M  V30 40 H -3.9842 3.7114 2.4864 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 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 6 9
M  V30 20 1 16 19
M  V30 21 1 3 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 12 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 17 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 19 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5587

>  <SMILES>
CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1

>  <DRUGBANK_ID>
DB00792

$$$$
DB00716
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 -4.1824 -2.4113 1.2051 0
M  V30 2 C -3.5118 -1.9039 0.3173 0
M  V30 3 C -2.1381 -1.4263 0.5435 0
M  V30 4 C -4.0538 -1.7439 -1.0367 0
M  V30 5 C -1.4303 -0.8533 -0.5117 0
M  V30 6 C -1.5342 -1.5911 1.782 0
M  V30 7 C -3.2764 -1.1955 -1.9778 0
M  V30 8 O -1.9809 -0.758 -1.7715 0
M  V30 9 C -0.1028 -0.3773 -0.3381 0
M  V30 10 C -0.2249 -1.1358 1.9646 0
M  V30 11 C -3.8553 -1.054 -3.3348 0
M  V30 12 C 0.4944 -0.453 0.9493 0
M  V30 13 C 0.6519 0.0605 -1.583 0
M  V30 14 C 0.4423 -1.4333 3.2523 0
M  V30 15 O -4.972 -1.3881 -3.6882 0
M  V30 16 O -2.9902 -0.489 -4.1958 0
M  V30 17 N 1.7753 0.0732 1.2886 0
M  V30 18 C 0.2108 1.4268 -2.1226 0
M  V30 19 O -0.1672 -1.8866 4.213 0
M  V30 20 C 1.8964 -1.2305 3.3239 0
M  V30 21 C 2.4829 -0.5022 2.363 0
M  V30 22 C 2.0533 1.4846 0.9208 0
M  V30 23 C 1.0943 1.8747 -3.2768 0
M  V30 24 C 3.9727 -0.3288 2.4423 0
M  V30 25 C 1.0782 2.4459 1.595 0
M  V30 26 O 4.6961 0.058 1.5393 0
M  V30 27 O 4.495 -0.632 3.6453 0
M  V30 28 H -5.0674 -2.0854 -1.2099 0
M  V30 29 H -2.0648 -2.0887 2.5927 0
M  V30 30 H 0.503 -0.6995 -2.363 0
M  V30 31 H 1.7322 0.0321 -1.4066 0
M  V30 32 H -3.4827 -0.4533 -5.0421 0
M  V30 33 H -0.8265 1.3874 -2.4722 0
M  V30 34 H 0.2363 2.1864 -1.3343 0
M  V30 35 H 2.4065 -1.6674 4.1723 0
M  V30 36 H 2.0623 1.6437 -0.1552 0
M  V30 37 H 3.0572 1.7818 1.2413 0
M  V30 38 H 0.7589 2.8452 -3.6562 0
M  V30 39 H 2.1361 1.9774 -2.9565 0
M  V30 40 H 1.0559 1.1558 -4.1014 0
M  V30 41 H 1.0927 2.3226 2.6831 0
M  V30 42 H 0.0506 2.292 1.2517 0
M  V30 43 H 1.3534 3.4807 1.3669 0
M  V30 44 H 5.4549 -0.4704 3.5298 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 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 2 24 26
M  V30 26 1 24 27
M  V30 27 1 7 8
M  V30 28 1 10 12
M  V30 29 2 20 21
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 16 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 37 1 20 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 25 41
M  V30 44 1 25 42
M  V30 45 1 25 43
M  V30 46 1 27 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
50294

>  <SMILES>
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

>  <DRUGBANK_ID>
DB00716

$$$$
DB00368
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.5017 0.6995 -0.6218 0
M  V30 2 C 2.1378 0.7413 -0.7225 0
M  V30 3 C 1.5926 1.2658 -1.891 0
M  V30 4 C 1.311 0.2784 0.2971 0
M  V30 5 O 2.4141 1.7121 -2.8862 0
M  V30 6 C 0.2198 1.3442 -2.0589 0
M  V30 7 C -0.0854 0.3482 0.1475 0
M  V30 8 C -0.6178 0.8857 -1.0399 0
M  V30 9 C -0.9917 -0.1835 1.2352 0 CFG=1
M  V30 10 O -2.1265 0.6729 1.3967 0
M  V30 11 C -1.4883 -1.6145 0.9256 0
M  V30 12 N -2.4652 -2.0551 1.9381 0
M  V30 13 H 3.73 0.3689 0.2634 0
M  V30 14 H 1.7366 -0.1335 1.2069 0
M  V30 15 H 3.3166 1.5663 -2.5401 0
M  V30 16 H -0.1969 1.7614 -2.9702 0
M  V30 17 H -1.6968 0.9561 -1.1684 0
M  V30 18 H -0.4613 -0.1756 2.1953 0
M  V30 19 H -2.8094 0.0933 1.7925 0
M  V30 20 H -0.65 -2.3183 0.8815 0
M  V30 21 H -1.9946 -1.6336 -0.0464 0
M  V30 22 H -2.8163 -2.9767 1.6724 0
M  V30 23 H -1.9886 -2.1896 2.831 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 7 8
M  V30 13 1 1 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 10 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 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>
439260

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

>  <DRUGBANK_ID>
DB00368

$$$$
DB00590
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 O -1.439 4.9634 -1.279 0
M  V30 2 C -1.0946 3.8623 -1.7174 0
M  V30 3 N -0.912 2.7766 -0.8674 0
M  V30 4 C -0.8996 3.6365 -3.2244 0 CFG=2
M  V30 5 C -0.5442 1.4218 -1.3029 0
M  V30 6 C -1.0523 2.9774 0.5791 0
M  V30 7 O 0.4314 3.1682 -3.4747 0
M  V30 8 C -1.1491 4.9281 -3.997 0
M  V30 9 C -0.9092 0.3253 -0.2843 0
M  V30 10 C -0.1694 2.0348 1.4154 0
M  V30 11 C 0.7355 3.2007 -4.8105 0
M  V30 12 O -1.0995 4.6843 -5.4114 0
M  V30 13 N -0.3811 0.6406 1.0374 0
M  V30 14 C -0.0106 3.9221 -5.7473 0
M  V30 15 C 1.8535 2.4752 -5.2169 0
M  V30 16 C -0.1127 -0.3632 1.9345 0
M  V30 17 C 0.335 3.8804 -7.0962 0
M  V30 18 C 2.208 2.4445 -6.5666 0
M  V30 19 N 0.4508 -0.0451 3.1065 0
M  V30 20 N -0.4218 -1.6231 1.5983 0
M  V30 21 C 1.446 3.1416 -7.506 0
M  V30 22 C 0.7173 -1.0325 3.9703 0
M  V30 23 C -0.1785 -2.6021 2.4751 0
M  V30 24 N 1.3003 -0.6201 5.1602 0
M  V30 25 C 0.3981 -2.3677 3.7204 0
M  V30 26 C -0.516 -3.9053 2.131 0
M  V30 27 C 0.6109 -3.4442 4.618 0
M  V30 28 C -0.3029 -4.9822 3.0001 0
M  V30 29 C 0.2623 -4.7479 4.2638 0
M  V30 30 O -0.6161 -6.2871 2.711 0
M  V30 31 O 0.4359 -5.8464 5.0654 0
M  V30 32 C -1.2008 -6.5621 1.4459 0
M  V30 33 C 0.9034 -5.6331 6.3896 0
M  V30 34 H -1.6132 2.8682 -3.5505 0
M  V30 35 H -1.0149 1.195 -2.2631 0
M  V30 36 H 0.5417 1.429 -1.4554 0
M  V30 37 H -2.1094 2.7999 0.8134 0
M  V30 38 H -0.8304 4.0174 0.8419 0
M  V30 39 H -0.4095 5.7019 -3.7524 0
M  V30 40 H -2.1423 5.3337 -3.7755 0
M  V30 41 H -2.0 0.2304 -0.2196 0
M  V30 42 H -0.5116 -0.6219 -0.6677 0
M  V30 43 H -0.4109 2.2093 2.471 0
M  V30 44 H 0.8867 2.2886 1.264 0
M  V30 45 H 2.4436 1.9289 -4.4867 0
M  V30 46 H -0.2523 4.4323 -7.8247 0
M  V30 47 H 3.0773 1.8755 -6.8865 0
M  V30 48 H 1.7213 3.1152 -8.5574 0
M  V30 49 H 1.4299 0.3844 5.1898 0
M  V30 50 H 2.0526 -1.18 5.5319 0
M  V30 51 H -0.9592 -4.0535 1.1515 0
M  V30 52 H 1.0416 -3.229 5.5894 0
M  V30 53 H -2.1657 -6.056 1.3382 0
M  V30 54 H -1.383 -7.6396 1.389 0
M  V30 55 H -0.5201 -6.2969 0.6303 0
M  V30 56 H 1.9208 -5.2291 6.387 0
M  V30 57 H 0.9327 -6.6034 6.8945 0
M  V30 58 H 0.2215 -4.9863 6.9517 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 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 1 30 32
M  V30 32 1 31 33
M  V30 33 1 10 13
M  V30 34 1 12 14
M  V30 35 1 18 21
M  V30 36 1 23 25
M  V30 37 2 28 29
M  V30 38 1 4 34
M  V30 39 1 5 35
M  V30 40 1 5 36
M  V30 41 1 6 37
M  V30 42 1 6 38
M  V30 43 1 8 39
M  V30 44 1 8 40
M  V30 45 1 9 41
M  V30 46 1 9 42
M  V30 47 1 10 43
M  V30 48 1 10 44
M  V30 49 1 15 45
M  V30 50 1 17 46
M  V30 51 1 18 47
M  V30 52 1 21 48
M  V30 53 1 24 49
M  V30 54 1 24 50
M  V30 55 1 26 51
M  V30 56 1 27 52
M  V30 57 1 32 53
M  V30 58 1 32 54
M  V30 59 1 32 55
M  V30 60 1 33 56
M  V30 61 1 33 57
M  V30 62 1 33 58
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>
3157

>  <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1

>  <DRUGBANK_ID>
DB00590

$$$$
DB00484
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 Br 0.1626 -3.1754 0.3253 0
M  V30 2 C 0.5022 -1.3726 0.9006 0
M  V30 3 C 1.1909 -1.1753 2.1121 0
M  V30 4 C 0.0489 -0.3063 0.0882 0
M  V30 5 N 1.6208 -2.2083 2.8862 0
M  V30 6 C 1.4366 0.1558 2.5229 0
M  V30 7 N -0.6304 -0.5762 -1.1172 0
M  V30 8 C 0.3182 0.9863 0.5325 0
M  V30 9 C 2.2708 -1.9033 4.0287 0
M  V30 10 N 2.0885 0.444 3.667 0
M  V30 11 C 1.0 1.2049 1.7321 0
M  V30 12 C -1.1953 0.2734 -2.0104 0
M  V30 13 C 2.4999 -0.602 4.4115 0
M  V30 14 N -1.3165 1.5688 -1.9703 0
M  V30 15 N -1.7089 -0.3319 -3.1105 0
M  V30 16 C -2.0449 1.934 -3.2176 0
M  V30 17 C -2.2065 0.648 -4.0335 0
M  V30 18 H -0.7575 -1.5628 -1.2952 0
M  V30 19 H 0.0077 1.8565 -0.0395 0
M  V30 20 H 2.6025 -2.7427 4.6286 0
M  V30 21 H 1.1936 2.2263 2.0535 0
M  V30 22 H 3.0221 -0.3599 5.3296 0
M  V30 23 H -1.4951 -1.2729 -3.3986 0
M  V30 24 H -1.4792 2.6876 -3.775 0
M  V30 25 H -3.02 2.3588 -2.9555 0
M  V30 26 H -3.2506 0.4633 -4.3012 0
M  V30 27 H -1.5976 0.6741 -4.9422 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 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 14 16
M  V30 16 1 15 17
M  V30 17 2 8 11
M  V30 18 1 10 13
M  V30 19 1 16 17
M  V30 20 1 7 18
M  V30 21 1 8 19
M  V30 22 1 9 20
M  V30 23 1 11 21
M  V30 24 1 13 22
M  V30 25 1 15 23
M  V30 26 1 16 24
M  V30 27 1 16 25
M  V30 28 1 17 26
M  V30 29 1 17 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2435

>  <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12

>  <DRUGBANK_ID>
DB00484

$$$$
DB00117
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 -2.5709 1.9471 -1.4016 0
M  V30 2 C -1.4018 1.6267 -1.5523 0
M  V30 3 O -0.8426 1.6464 -2.7805 0
M  V30 4 C -0.4425 1.123 -0.474 0 CFG=1
M  V30 5 N -0.7586 1.7742 0.8179 0
M  V30 6 C -0.549 -0.411 -0.4266 0
M  V30 7 C 0.4158 -1.0385 0.5227 0
M  V30 8 N 1.7649 -1.1347 0.2818 0
M  V30 9 C 0.2389 -1.6341 1.7534 0
M  V30 10 C 2.3327 -1.7523 1.3594 0
M  V30 11 N 1.4346 -2.0637 2.2642 0
M  V30 12 H -1.5553 2.0045 -3.352 0
M  V30 13 H 0.5726 1.4334 -0.7479 0
M  V30 14 H -1.7558 1.6534 1.0096 0
M  V30 15 H -0.2656 1.2903 1.5693 0
M  V30 16 H -0.3782 -0.8259 -1.429 0
M  V30 17 H -1.5712 -0.7057 -0.1525 0
M  V30 18 H 2.2599 -0.8074 -0.5368 0
M  V30 19 H -0.685 -1.7728 2.301 0
M  V30 20 H 3.3949 -1.9467 1.4267 0
M  V30 END ATOM
M  V30 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 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 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 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>
6274

>  <SMILES>
N[C@@H](CC1=CNC=N1)C(O)=O

>  <DRUGBANK_ID>
DB00117

$$$$
DB00170
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9653 1.5287 -1.6898 0
M  V30 2 C 0.2197 0.9067 -0.9422 0
M  V30 3 C 0.7474 -0.1503 -0.0555 0
M  V30 4 C -1.24 1.1919 -0.8997 0
M  V30 5 C -0.1033 -0.8558 0.7934 0
M  V30 6 C 2.1175 -0.4446 -0.0701 0
M  V30 7 C -2.0433 0.5045 -0.078 0
M  V30 8 C -1.7363 2.2698 -1.8126 0
M  V30 9 C -1.5457 -0.5561 0.8184 0
M  V30 10 C 0.4097 -1.856 1.6294 0
M  V30 11 C 2.6278 -1.4416 0.7634 0
M  V30 12 O -2.3198 -1.157 1.552 0
M  V30 13 C 1.7748 -2.1466 1.6124 0
M  V30 14 H 2.7902 0.101 -0.7298 0
M  V30 15 H -3.1109 0.6913 -0.0263 0
M  V30 16 H -2.8178 2.4165 -1.7201 0
M  V30 17 H -1.5248 2.0163 -2.8566 0
M  V30 18 H -1.2518 3.2237 -1.5795 0
M  V30 19 H -0.2509 -2.4099 2.2943 0
M  V30 20 H 3.6919 -1.6679 0.75 0
M  V30 21 H 2.1727 -2.9234 2.2618 0
M  V30 END ATOM
M  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 2 9 12
M  V30 12 2 10 13
M  V30 13 1 7 9
M  V30 14 1 11 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 17 1 8 16
M  V30 18 1 8 17
M  V30 19 1 8 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4055

>  <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O

>  <DRUGBANK_ID>
DB00170

$$$$
DB00461
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3215 -3.8759 1.8969 0
M  V30 2 C 2.1202 -4.0277 1.6803 0
M  V30 3 C 1.1999 -2.8789 1.3201 0
M  V30 4 C 1.4826 -5.3903 1.7594 0
M  V30 5 C 1.9383 -1.544 1.2823 0
M  V30 6 C 1.0076 -0.4135 0.9193 0
M  V30 7 C 0.8104 -0.0584 -0.4228 0
M  V30 8 C 0.3053 0.2742 1.9135 0
M  V30 9 C -0.0717 0.976 -0.7789 0
M  V30 10 C -0.5744 1.3041 1.5734 0
M  V30 11 C -0.7733 1.6657 0.2323 0
M  V30 12 C -0.2731 1.3409 -2.1189 0
M  V30 13 C -1.655 2.6987 -0.1267 0
M  V30 14 C -1.1549 2.3726 -2.4597 0
M  V30 15 C -1.8495 3.0558 -1.4643 0
M  V30 16 O -2.7371 4.0784 -1.6592 0
M  V30 17 C -2.9588 4.4904 -3.0018 0
M  V30 18 H 0.7559 -3.0965 0.3418 0
M  V30 19 H 0.3939 -2.8465 2.0624 0
M  V30 20 H 2.2369 -6.1359 2.0253 0
M  V30 21 H 0.7043 -5.3866 2.5264 0
M  V30 22 H 1.0547 -5.6513 0.7885 0
M  V30 23 H 2.4044 -1.3365 2.2543 0
M  V30 24 H 2.7651 -1.5836 0.5614 0
M  V30 25 H 1.353 -0.5933 -1.2001 0
M  V30 26 H 0.4391 0.0159 2.9616 0
M  V30 27 H -1.1056 1.8257 2.3667 0
M  V30 28 H 0.2592 0.8229 -2.9136 0
M  V30 29 H -2.2025 3.2399 0.6421 0
M  V30 30 H -1.2731 2.6146 -3.5103 0
M  V30 31 H -2.0369 4.8675 -3.4567 0
M  V30 32 H -3.6813 5.3121 -2.9843 0
M  V30 33 H -3.3914 3.6796 -3.597 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 10 11
M  V30 18 2 14 15
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4409

>  <SMILES>
COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2

>  <DRUGBANK_ID>
DB00461

$$$$
DB00191
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.6291 0.0 1.4739 0
M  V30 2 C 0.528 -0.9507 1.2481 0
M  V30 3 C 0.1958 -1.1211 -0.264 0
M  V30 4 C -0.6896 -0.4689 2.0511 0
M  V30 5 C 0.9817 -2.3111 1.8051 0
M  V30 6 C -0.1919 0.1347 -1.0149 0
M  V30 7 C -1.5335 0.5327 -1.0952 0
M  V30 8 C 0.7843 0.9172 -1.6479 0
M  V30 9 C -1.8892 1.6938 -1.7835 0
M  V30 10 C 0.427 2.0779 -2.3361 0
M  V30 11 C -0.9091 2.4667 -2.4024 0
M  V30 12 H 1.3438 0.9227 1.1403 0
M  V30 13 H 2.4331 -0.2633 0.9065 0
M  V30 14 H -0.613 -1.8564 -0.3785 0
M  V30 15 H 1.0574 -1.5699 -0.7789 0
M  V30 16 H -0.996 0.5434 1.766 0
M  V30 17 H -1.5473 -1.1342 1.9003 0
M  V30 18 H -0.475 -0.4488 3.1265 0
M  V30 19 H 0.1904 -3.0621 1.6987 0
M  V30 20 H 1.2329 -2.2465 2.8707 0
M  V30 21 H 1.8672 -2.6854 1.278 0
M  V30 22 H -2.3125 -0.0589 -0.6194 0
M  V30 23 H 1.8314 0.6259 -1.6117 0
M  V30 24 H -2.9324 1.9947 -1.8372 0
M  V30 25 H 1.1915 2.6779 -2.8227 0
M  V30 26 H -1.1871 3.3702 -2.9386 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 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 1 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4771

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

>  <DRUGBANK_ID>
DB00191

$$$$
DB00788
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2973 4.1222 -1.4254 0
M  V30 2 C 2.6271 3.1088 -0.8296 0
M  V30 3 O 3.6389 2.3469 -1.2965 0
M  V30 4 C 2.0026 2.5454 0.4335 0 CFG=2
M  V30 5 C 0.9145 1.534 0.1207 0
M  V30 6 C 1.4902 3.6791 1.3249 0
M  V30 7 C 1.0506 0.2025 0.546 0
M  V30 8 C -0.2348 1.8956 -0.5938 0
M  V30 9 C 0.0609 -0.7579 0.2718 0
M  V30 10 C -1.2257 0.9513 -0.8728 0
M  V30 11 C -1.0921 -0.378 -0.446 0
M  V30 12 C 0.192 -2.0895 0.6954 0
M  V30 13 C -2.0794 -1.3396 -0.7184 0
M  V30 14 C -0.8006 -3.0356 0.416 0
M  V30 15 C -1.9409 -2.6638 -0.2922 0
M  V30 16 O -2.9817 -3.4847 -0.6305 0
M  V30 17 C -2.889 -4.8431 -0.2206 0
M  V30 18 H 3.9113 2.7964 -2.1236 0
M  V30 19 H 2.8106 2.0551 0.9935 0
M  V30 20 H 0.7055 4.267 0.8356 0
M  V30 21 H 2.3035 4.3698 1.575 0
M  V30 22 H 1.0789 3.286 2.2613 0
M  V30 23 H 1.9411 -0.0942 1.0977 0
M  V30 24 H -0.371 2.917 -0.9459 0
M  V30 25 H -2.1065 1.2632 -1.4302 0
M  V30 26 H 1.0736 -2.4038 1.2497 0
M  V30 27 H -2.974 -1.0605 -1.2713 0
M  V30 28 H -0.6491 -4.0507 0.7666 0
M  V30 29 H -2.0266 -5.3364 -0.6809 0
M  V30 30 H -3.7905 -5.3586 -0.5657 0
M  V30 31 H -2.8562 -4.9248 0.8709 0
M  V30 END ATOM
M  V30 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 1 9 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 15 16
M  V30 16 1 16 17
M  V30 17 1 10 11
M  V30 18 2 14 15
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 10 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 17 29
M  V30 31 1 17 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>
156391

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

>  <DRUGBANK_ID>
DB00788

$$$$
DB00600
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 -0.1578 0.3946 0.1578 0
M  V30 2 C -1.4064 0.1193 0.6419 0
M  V30 3 C 0.6163 -0.7057 -0.31 0
M  V30 4 C -1.9994 -1.1428 0.7224 0
M  V30 5 C -2.1171 1.2384 1.0858 0
M  V30 6 C 1.9435 -0.1757 -0.7931 0
M  V30 7 C -3.2915 -1.2821 1.2425 0
M  V30 8 C -3.4053 1.1027 1.6048 0
M  V30 9 C 2.103 0.2382 -2.1231 0
M  V30 10 C 3.0253 -0.0537 0.0903 0
M  V30 11 C -3.9831 -0.1569 1.6793 0
M  V30 12 C 3.3277 0.7406 -2.5659 0
M  V30 13 C 4.2491 0.4488 -0.3545 0
M  V30 14 O -5.2425 -0.2503 2.1918 0
M  V30 15 C 4.4008 0.8426 -1.6826 0
M  V30 16 H 0.1063 -1.2138 -1.1382 0
M  V30 17 H 0.7877 -1.4296 0.4966 0
M  V30 18 H -1.4867 -2.039 0.3904 0
M  V30 19 H -1.6625 2.2243 1.0266 0
M  V30 20 H -3.7366 -2.2705 1.2975 0
M  V30 21 H -3.9518 1.9761 1.9479 0
M  V30 22 H 1.2696 0.1779 -2.8195 0
M  V30 23 H 2.9167 -0.3435 1.1331 0
M  V30 24 H 3.4421 1.0589 -3.5987 0
M  V30 25 H 5.0822 0.5395 0.3374 0
M  V30 26 H -5.5145 -1.1822 2.1822 0
M  V30 27 H 5.3527 1.2376 -2.0271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 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 1 8 11
M  V30 16 1 13 15
M  V30 17 1 3 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 10 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>
7638

>  <SMILES>
OC1=CC=C(OCC2=CC=CC=C2)C=C1

>  <DRUGBANK_ID>
DB00600

$$$$
DB00760
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 -0.4839 -0.7259 1.6137 0
M  V30 2 C -1.3748 -0.4051 0.1435 0
M  V30 3 C 1.1646 -0.2582 1.0977 0 CFG=2
M  V30 4 C -0.9877 -0.475 -1.1505 0
M  V30 5 C -2.8341 0.023 0.2427 0 CFG=1
M  V30 6 C 2.0516 -1.4484 0.7602 0
M  V30 7 C 2.1138 0.5387 1.973 0
M  V30 8 N -1.9952 -0.0282 -1.9709 0
M  V30 9 C 0.3216 -1.0819 -1.7425 0
M  V30 10 C -3.2057 0.3145 -1.2204 0 CFG=1
M  V30 11 C -3.7606 -1.0223 0.8509 0
M  V30 12 N 3.2262 -0.7199 0.2122 0 CHG=1
M  V30 13 C 3.3939 0.5169 1.0969 0 CFG=2
M  V30 14 C -2.6009 -0.6894 -2.9865 0
M  V30 15 O 0.3051 -2.3326 -1.9007 0
M  V30 16 O 1.3389 -0.3098 -1.7754 0 CHG=-1
M  V30 17 C -3.9601 -0.6121 -2.2422 0 CFG=2
M  V30 18 C 4.6736 0.3886 1.9384 0
M  V30 19 O -2.2043 -1.1844 -4.0136 0
M  V30 20 C -5.0877 0.055 -3.0069 0 CFG=2
M  V30 21 O 5.2914 -0.6814 1.8958 0
M  V30 22 N 5.089 1.4629 2.7069 0
M  V30 23 O -6.1473 0.3399 -2.0889 0
M  V30 24 C -5.6132 -0.8422 -4.1186 0
M  V30 25 C 4.4699 2.782 2.7245 0
M  V30 26 C 6.2523 1.3051 3.5703 0
M  V30 27 H 1.0138 0.4326 0.2674 0
M  V30 28 H -2.9005 0.9521 0.8236 0
M  V30 29 H 2.3909 -1.9962 1.6482 0
M  V30 30 H 1.7093 -2.1694 0.0251 0
M  V30 31 H 2.2762 0.0658 2.9491 0
M  V30 32 H 1.76 1.5604 2.1442 0
M  V30 33 H -3.4466 1.3805 -1.3469 0
M  V30 34 H -3.6337 -2.0035 0.3807 0
M  V30 35 H -4.8086 -0.7266 0.7321 0
M  V30 36 H -3.5681 -1.1427 1.9222 0
M  V30 37 H 2.9217 -0.4674 -0.7638 0
M  V30 38 H 4.0759 -1.2971 0.1648 0
M  V30 39 H 3.4606 1.3624 0.4062 0
M  V30 40 H -4.2513 -1.5884 -1.8346 0
M  V30 41 H -4.764 1.011 -3.4332 0
M  V30 42 H -6.6408 -0.4844 -1.9311 0
M  V30 43 H -4.8467 -1.0377 -4.8737 0
M  V30 44 H -5.9534 -1.8051 -3.7213 0
M  V30 45 H -6.4759 -0.3782 -4.6085 0
M  V30 46 H 3.7174 2.9012 1.9455 0
M  V30 47 H 4.0017 2.932 3.7016 0
M  V30 48 H 5.2449 3.5393 2.5725 0
M  V30 49 H 6.6378 0.2827 3.5659 0
M  V30 50 H 5.9689 1.5692 4.5937 0
M  V30 51 H 7.0396 1.9813 3.2241 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 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 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 12 13
M  V30 28 1 14 17
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 11 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 17 40
M  V30 43 1 20 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 46 1 24 44
M  V30 47 1 24 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 26 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 10 13 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
40466974

>  <SMILES>
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]

>  <DRUGBANK_ID>
DB00760

$$$$
DB00196
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 F -1.6947 2.5832 0.2419 0
M  V30 2 C -0.5372 2.8297 -0.389 0
M  V30 3 C 0.3314 1.7639 -0.7083 0
M  V30 4 C -0.2341 4.1551 -0.6841 0
M  V30 5 C 1.5406 2.0981 -1.3481 0
M  V30 6 C -0.0828 0.3173 -0.3529 0
M  V30 7 C 0.9622 4.4433 -1.3147 0
M  V30 8 C 1.8513 3.4302 -1.6477 0
M  V30 9 O -1.3663 0.16 -0.9869 0
M  V30 10 C 0.863 -0.7262 -0.9968 0
M  V30 11 C -0.1338 0.1944 1.2032 0
M  V30 12 F 1.2705 5.7136 -1.6041 0
M  V30 13 N 0.5532 -2.1081 -0.7166 0
M  V30 14 N -0.8747 -0.9298 1.7314 0
M  V30 15 N 1.236 -2.7733 0.2344 0
M  V30 16 C -0.3218 -2.9231 -1.3598 0
M  V30 17 N -2.0854 -1.247 1.2284 0
M  V30 18 C -0.5635 -1.7157 2.795 0
M  V30 19 C 0.6966 -3.9932 0.1301 0
M  V30 20 N -0.251 -4.1285 -0.8443 0
M  V30 21 C -2.4346 -2.2659 2.0222 0
M  V30 22 N -1.5359 -2.5731 3.0032 0
M  V30 23 H -0.9259 4.9478 -0.4239 0
M  V30 24 H 2.2712 1.3487 -1.6398 0
M  V30 25 H 2.7838 3.6829 -2.145 0
M  V30 26 H -1.9554 -0.325 -0.363 0
M  V30 27 H 1.8979 -0.5744 -0.6655 0
M  V30 28 H 0.8482 -0.6342 -2.091 0
M  V30 29 H -0.6226 1.0633 1.659 0
M  V30 30 H 0.8831 0.1553 1.6131 0
M  V30 31 H -0.9667 -2.5993 -2.1654 0
M  V30 32 H 0.3528 -1.6308 3.362 0
M  V30 33 H 1.0025 -4.8054 0.7773 0
M  V30 34 H -3.3699 -2.7946 1.8873 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 7 8
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 16 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3365

>  <SMILES>
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

>  <DRUGBANK_ID>
DB00196

$$$$
DB00724
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.2134 2.2925 -1.4224 0
M  V30 2 C 1.9443 2.7247 -0.1717 0
M  V30 3 C 1.5289 1.2684 -1.9522 0
M  V30 4 N 2.6783 3.7815 0.3159 0
M  V30 5 C 0.9347 2.0907 0.5827 0
M  V30 6 C 0.4977 0.5617 -1.2831 0
M  V30 7 C 1.8559 0.878 -3.2419 0
M  V30 8 N 0.5073 2.3821 1.864 0
M  V30 9 C 0.2188 1.0187 0.0365 0
M  V30 10 C -0.1625 -0.506 -1.9347 0
M  V30 11 C 1.2047 -0.1769 -3.8869 0
M  V30 12 C -0.4459 1.5196 2.1065 0
M  V30 13 N -0.6512 0.6702 1.0501 0
M  V30 14 C 0.1949 -0.869 -3.2321 0
M  V30 15 C -1.6666 -0.3657 1.0657 0
M  V30 16 C -1.1162 -1.7746 1.3487 0
M  V30 17 C -0.6171 -1.9155 2.7889 0
M  V30 18 C -2.2005 -2.818 1.0732 0
M  V30 19 H 2.4856 4.1148 1.249 0
M  V30 20 H 3.3816 4.1849 -0.2795 0
M  V30 21 H 2.6458 1.4132 -3.765 0
M  V30 22 H -0.9523 -1.0697 -1.4575 0
M  V30 23 H 1.4917 -0.4513 -4.8987 0
M  V30 24 H -1.0153 1.4598 3.0257 0
M  V30 25 H -0.3137 -1.6905 -3.7303 0
M  V30 26 H -2.4101 -0.0914 1.8257 0
M  V30 27 H -2.1929 -0.315 0.1073 0
M  V30 28 H -0.2701 -1.9825 0.6829 0
M  V30 29 H -1.4096 -1.6859 3.5093 0
M  V30 30 H 0.2258 -1.2454 2.9837 0
M  V30 31 H -0.2724 -2.9372 2.9812 0
M  V30 32 H -3.0709 -2.6676 1.721 0
M  V30 33 H -2.5379 -2.7629 0.0328 0
M  V30 34 H -1.82 -3.8303 1.2462 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 3 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 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 16 18
M  V30 18 1 6 9
M  V30 19 2 11 14
M  V30 20 1 12 13
M  V30 21 1 4 19
M  V30 22 1 4 20
M  V30 23 1 7 21
M  V30 24 1 10 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 18 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
57469

>  <SMILES>
CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=C2N

>  <DRUGBANK_ID>
DB00724

$$$$
DB00242
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 Cl 1.699 -4.3733 -2.9139 0
M  V30 2 C 1.9958 -2.8847 -2.1224 0
M  V30 3 N 3.2924 -2.5324 -2.0198 0
M  V30 4 N 0.8955 -2.2358 -1.6885 0
M  V30 5 C 3.5799 -1.3677 -1.3995 0
M  V30 6 C 1.2399 -1.0857 -1.0877 0
M  V30 7 N 4.8995 -0.9966 -1.2823 0
M  V30 8 C 2.52 -0.5898 -0.8995 0
M  V30 9 N 0.4116 -0.1535 -0.5223 0
M  V30 10 N 2.4823 0.6122 -0.225 0
M  V30 11 C 1.2025 0.8396 -0.011 0
M  V30 12 C -1.034 -0.2584 -0.457 0 CFG=2
M  V30 13 O -1.6126 1.0679 -0.513 0
M  V30 14 C -1.5309 -0.9267 0.8183 0
M  V30 15 C -2.5436 1.1693 0.5843 0 CFG=1
M  V30 16 C -1.9824 0.2469 1.6588 0 CFG=1
M  V30 17 C -2.6951 2.6223 1.0203 0
M  V30 18 O -2.9508 -0.1551 2.6091 0
M  V30 19 O -1.4333 3.1752 1.3859 0
M  V30 20 H 5.129 -0.1275 -0.8207 0
M  V30 21 H 5.6071 -1.6034 -1.6649 0
M  V30 22 H 0.8015 1.7001 0.5081 0
M  V30 23 H -1.3666 -0.8035 -1.3473 0
M  V30 24 H -2.3849 -1.5789 0.5938 0
M  V30 25 H -0.786 -1.5495 1.3244 0
M  V30 26 H -3.5209 0.8074 0.2387 0
M  V30 27 H -1.12 0.6823 2.1768 0
M  V30 28 H -3.0988 3.2312 0.2046 0
M  V30 29 H -3.367 2.7044 1.8799 0
M  V30 30 H -3.0182 0.5513 3.2773 0
M  V30 31 H -0.9457 3.3004 0.5502 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 16 18
M  V30 18 1 17 19
M  V30 19 1 6 8
M  V30 20 2 10 11
M  V30 21 1 15 16
M  V30 22 1 7 20
M  V30 23 1 7 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 14 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 29 1 16 27
M  V30 30 1 17 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
20279

>  <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1

>  <DRUGBANK_ID>
DB00242

$$$$
DB00633
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 N 0.3142 -1.1003 4.0917 0
M  V30 2 C -0.6506 -0.3218 3.6615 0
M  V30 3 C 0.8789 -1.6324 2.9624 0
M  V30 4 N -0.7353 -0.3344 2.2996 0
M  V30 5 C 0.2427 -1.1772 1.8249 0
M  V30 6 C 0.4899 -1.4603 0.3687 0 CFG=2
M  V30 7 C -0.1582 -0.4207 -0.557 0
M  V30 8 C 0.1048 -2.9132 0.0427 0
M  V30 9 C 0.5091 0.7906 -0.8952 0
M  V30 10 C -1.4627 -0.634 -1.0452 0
M  V30 11 C -0.1227 1.7183 -1.7609 0
M  V30 12 C 1.9017 1.0644 -0.3735 0
M  V30 13 C -2.0859 0.2958 -1.8714 0
M  V30 14 C -1.4191 1.4601 -2.2299 0
M  V30 15 C 0.5461 2.9975 -2.1925 0
M  V30 16 H -1.3117 0.2708 4.2796 0
M  V30 17 H 1.7147 -2.3177 3.0259 0
M  V30 18 H -1.3862 0.201 1.7398 0
M  V30 19 H 1.5742 -1.4191 0.2017 0
M  V30 20 H -0.933 -3.1389 0.3127 0
M  V30 21 H 0.7353 -3.614 0.6028 0
M  V30 22 H 0.2384 -3.1278 -1.0232 0
M  V30 23 H -2.0178 -1.5323 -0.7859 0
M  V30 24 H 1.9752 0.8321 0.693 0
M  V30 25 H 2.1876 2.1157 -0.4618 0
M  V30 26 H 2.6307 0.4663 -0.9292 0
M  V30 27 H -3.0903 0.1085 -2.2424 0
M  V30 28 H -1.9188 2.1702 -2.886 0
M  V30 29 H 0.6605 3.6719 -1.3379 0
M  V30 30 H 1.5256 2.7877 -2.6343 0
M  V30 31 H -0.0416 3.5231 -2.953 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 4 5
M  V30 16 1 13 14
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 8 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 10 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5311068

>  <SMILES>
C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1

>  <DRUGBANK_ID>
DB00633

$$$$
DB00162
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 6.4723 -3.349 -4.7536 0
M  V30 2 C 5.1081 -3.4887 -5.1205 0
M  V30 3 C 4.269 -2.9774 -3.9946 0
M  V30 4 C 3.3846 -1.9578 -3.9926 0
M  V30 5 C 2.6744 -1.6571 -2.7469 0
M  V30 6 C 3.0818 -1.1023 -5.1966 0
M  V30 7 C 1.7598 -0.6897 -2.5594 0
M  V30 8 C 1.109 -0.4702 -1.2813 0
M  V30 9 C 0.1826 0.4643 -0.9777 0
M  V30 10 C -0.3395 0.4989 0.3913 0
M  V30 11 C -0.3599 1.4848 -1.9476 0
M  V30 12 C -1.2617 1.3471 0.8781 0
M  V30 13 C -1.7409 1.3002 2.2574 0
M  V30 14 C -0.9395 1.6321 3.2993 0
M  V30 15 C -3.2043 0.8428 2.4421 0
M  V30 16 C -1.3896 1.5216 4.7399 0
M  V30 17 C 0.4685 2.1642 3.169 0
M  V30 18 C -3.7035 1.1253 3.8849 0
M  V30 19 C -4.1748 1.5788 1.4893 0
M  V30 20 C -3.3037 -0.6727 2.1565 0
M  V30 21 C -2.6783 0.7344 4.9373 0
M  V30 22 H 6.6026 -2.4151 -4.5147 0
M  V30 23 H 4.9548 -2.9756 -6.0704 0
M  V30 24 H 4.905 -4.552 -5.2799 0
M  V30 25 H 4.4219 -3.5434 -3.0754 0
M  V30 26 H 2.9267 -2.294 -1.8985 0
M  V30 27 H 2.0248 -1.1878 -5.4722 0
M  V30 28 H 3.3072 -0.0506 -4.987 0
M  V30 29 H 3.6602 -1.3732 -6.0816 0
M  V30 30 H 1.4846 -0.0402 -3.3814 0
M  V30 31 H 1.4261 -1.1565 -0.4949 0
M  V30 32 H 0.066 -0.2462 1.0764 0
M  V30 33 H 0.0693 1.4145 -2.9488 0
M  V30 34 H -1.4431 1.3657 -2.0628 0
M  V30 35 H -0.1539 2.5002 -1.5906 0
M  V30 36 H -1.7249 2.1029 0.2507 0
M  V30 37 H -0.6028 1.047 5.3388 0
M  V30 38 H -1.5237 2.5364 5.1361 0
M  V30 39 H 0.5862 3.0655 3.7808 0
M  V30 40 H 1.1863 1.4152 3.5187 0
M  V30 41 H 0.7398 2.4459 2.1486 0
M  V30 42 H -3.9295 2.1946 4.0005 0
M  V30 43 H -4.643 0.5917 4.0766 0
M  V30 44 H -5.2159 1.3143 1.7091 0
M  V30 45 H -4.0801 2.6664 1.5885 0
M  V30 46 H -3.9967 1.3206 0.4395 0
M  V30 47 H -4.3113 -1.0487 2.3679 0
M  V30 48 H -3.0899 -0.9 1.1058 0
M  V30 49 H -2.5987 -1.25 2.7644 0
M  V30 50 H -2.4721 -0.3409 4.8895 0
M  V30 51 H -3.077 0.9305 5.9394 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 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 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 21
M  V30 22 1 1 22
M  V30 23 1 2 23
M  V30 24 1 2 24
M  V30 25 1 3 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 6 29
M  V30 30 1 7 30
M  V30 31 1 8 31
M  V30 32 1 10 32
M  V30 33 1 11 33
M  V30 34 1 11 34
M  V30 35 1 11 35
M  V30 36 1 12 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 17 40
M  V30 41 1 17 41
M  V30 42 1 18 42
M  V30 43 1 18 43
M  V30 44 1 19 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 20 49
M  V30 50 1 21 50
M  V30 51 1 21 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445354

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

>  <DRUGBANK_ID>
DB00162

$$$$
DB00454
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8185 -1.6602 1.502 0
M  V30 2 C -1.3191 -0.5841 1.1918 0
M  V30 3 O -1.4226 0.5514 1.9447 0
M  V30 4 C -0.4458 -0.345 -0.059 0
M  V30 5 C -2.1711 0.3927 3.1551 0
M  V30 6 C 1.0315 -0.3108 0.394 0
M  V30 7 C -0.7114 -1.5132 -1.0525 0
M  V30 8 C -0.9679 0.942 -0.7595 0
M  V30 9 C -2.1873 1.7256 3.8776 0
M  V30 10 C 1.8095 0.8589 0.3815 0
M  V30 11 C 1.6356 -1.4788 0.9037 0
M  V30 12 C -0.1239 -1.2521 -2.4376 0
M  V30 13 C -0.4226 1.1301 -2.1779 0
M  V30 14 C 3.1395 0.8525 0.8159 0
M  V30 15 C 2.9637 -1.4854 1.3385 0
M  V30 16 N -0.7089 -0.0374 -3.0147 0
M  V30 17 C 3.7182 -0.3198 1.2888 0
M  V30 18 C -0.2132 0.1719 -4.3756 0
M  V30 19 H -1.6958 -0.365 3.7878 0
M  V30 20 H -3.1966 0.0876 2.9184 0
M  V30 21 H -1.7966 -1.6602 -1.1607 0
M  V30 22 H -0.3323 -2.4709 -0.679 0
M  V30 23 H -2.0656 0.8933 -0.8217 0
M  V30 24 H -0.7591 1.8418 -0.1682 0
M  V30 25 H -2.7498 1.6559 4.8129 0
M  V30 26 H -1.1672 2.0547 4.1019 0
M  V30 27 H -2.6403 2.4994 3.249 0
M  V30 28 H 1.4062 1.8091 0.0445 0
M  V30 29 H 1.0719 -2.4066 0.9883 0
M  V30 30 H 0.9701 -1.1854 -2.3862 0
M  V30 31 H -0.3651 -2.1126 -3.0739 0
M  V30 32 H 0.6532 1.3389 -2.1558 0
M  V30 33 H -0.9074 2.0154 -2.6083 0
M  V30 34 H 3.7209 1.771 0.7906 0
M  V30 35 H 3.4027 -2.4021 1.724 0
M  V30 36 H 4.7501 -0.3218 1.629 0
M  V30 37 H -0.6826 1.0544 -4.8243 0
M  V30 38 H -0.4724 -0.6795 -5.0144 0
M  V30 39 H 0.8741 0.3068 -4.4044 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 13 16
M  V30 19 1 15 17
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 7 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 13 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4058

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

>  <DRUGBANK_ID>
DB00454

$$$$
DB00841
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 -4.0017 -4.0803 -0.7052 0
M  V30 2 C -4.1267 -2.9451 0.0426 0
M  V30 3 C -4.8757 -2.9541 1.2151 0
M  V30 4 C -3.5199 -1.7774 -0.4002 0
M  V30 5 O -5.4019 -4.1195 1.6926 0
M  V30 6 C -5.0708 -1.7849 1.9348 0
M  V30 7 C -3.6967 -0.5871 0.3209 0
M  V30 8 C -4.4789 -0.6005 1.4887 0
M  V30 9 C -3.0349 0.689 -0.1422 0
M  V30 10 C -1.6036 0.8156 0.3996 0
M  V30 11 N -0.9996 2.0777 -0.0485 0
M  V30 12 C 0.3582 2.2861 0.4865 0 CFG=1
M  V30 13 C 1.3859 1.4065 -0.2552 0
M  V30 14 C 0.6874 3.7777 0.3435 0
M  V30 15 C 2.8127 1.5586 0.2851 0
M  V30 16 C 3.759 0.5696 -0.3521 0
M  V30 17 C 4.0028 -0.6726 0.2509 0
M  V30 18 C 4.3843 0.8707 -1.5701 0
M  V30 19 C 4.8658 -1.5941 -0.3467 0
M  V30 20 C 5.247 -0.0495 -2.1669 0
M  V30 21 C 5.4817 -1.2727 -1.5517 0
M  V30 22 O 6.3307 -2.1426 -2.1697 0
M  V30 23 H -4.8819 -4.4997 -0.6978 0
M  V30 24 H -2.9272 -1.7917 -1.3112 0
M  V30 25 H -4.7618 -4.8164 1.4581 0
M  V30 26 H -5.6626 -1.7949 2.8451 0
M  V30 27 H -4.6261 0.3125 2.0619 0
M  V30 28 H -3.6406 1.5471 0.1777 0
M  V30 29 H -3.0299 0.716 -1.2398 0
M  V30 30 H -1.0168 -0.0399 0.0495 0
M  V30 31 H -1.6233 0.7791 1.496 0
M  V30 32 H -1.6021 2.8462 0.2479 0
M  V30 33 H 0.3718 2.0479 1.5577 0
M  V30 34 H 1.3728 1.6422 -1.328 0
M  V30 35 H 1.0994 0.3514 -0.1707 0
M  V30 36 H -0.0787 4.399 0.8221 0
M  V30 37 H 0.7547 4.075 -0.7089 0
M  V30 38 H 1.6365 4.0238 0.8295 0
M  V30 39 H 3.1933 2.5705 0.1036 0
M  V30 40 H 2.8208 1.4197 1.3736 0
M  V30 41 H 3.5183 -0.93 1.1901 0
M  V30 42 H 4.2012 1.823 -2.0625 0
M  V30 43 H 5.0406 -2.5488 0.1383 0
M  V30 44 H 5.7313 0.1865 -3.1099 0
M  V30 45 H 6.3864 -2.9502 -1.6337 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 20 21
M  V30 24 1 1 23
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 13 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 15 39
M  V30 41 1 15 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 22 45
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>
36811

>  <SMILES>
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

>  <DRUGBANK_ID>
DB00841

$$$$
DB00802
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 -3.5615 0.3952 2.0566 0
M  V30 2 C -2.9592 0.7559 3.0534 0
M  V30 3 N -2.4632 2.0053 3.3632 0
M  V30 4 N -2.6046 0.0075 4.1575 0
M  V30 5 N -1.8343 1.9664 4.578 0
M  V30 6 C -2.433 3.1608 2.5036 0
M  V30 7 N -1.9165 0.7875 5.0453 0
M  V30 8 C -2.7935 -1.4051 4.3407 0
M  V30 9 C -1.0361 3.4147 1.9008 0
M  V30 10 C -1.5965 -2.1976 3.8435 0
M  V30 11 N -0.4346 2.2543 1.2154 0
M  V30 12 C 0.9955 2.4646 0.9816 0
M  V30 13 C -1.1296 1.9127 -0.0296 0
M  V30 14 C 1.6543 1.2159 0.3926 0
M  V30 15 C -0.5535 0.6247 -0.6193 0
M  V30 16 C 0.9796 0.7032 -0.9089 0
M  V30 17 N 1.5898 -0.6426 -1.2874 0
M  V30 18 C 1.2181 1.7189 -2.078 0
M  V30 19 C 0.7416 -1.776 -1.3171 0
M  V30 20 C 2.9515 -0.7602 -1.584 0
M  V30 21 O 0.5207 1.2984 -3.2604 0
M  V30 22 C 0.0162 -2.0781 -2.4718 0
M  V30 23 C 0.6325 -2.5885 -0.1834 0
M  V30 24 O 3.7389 0.1888 -1.5076 0
M  V30 25 C 3.4925 -2.1025 -2.0599 0
M  V30 26 C 0.8167 2.1373 -4.3687 0
M  V30 27 C -0.8157 -3.1974 -2.4941 0
M  V30 28 C -0.201 -3.7065 -0.2099 0
M  V30 29 C 3.5324 -2.1516 -3.577 0
M  V30 30 C -0.923 -4.0107 -1.3648 0
M  V30 31 H -3.1743 3.0299 1.7084 0
M  V30 32 H -2.7399 4.0285 3.0986 0
M  V30 33 H -3.6852 -1.7116 3.7832 0
M  V30 34 H -2.9696 -1.5986 5.404 0
M  V30 35 H -1.083 4.2801 1.2274 0
M  V30 36 H -0.3832 3.7038 2.7353 0
M  V30 37 H -0.6874 -1.9179 4.3863 0
M  V30 38 H -1.4183 -2.0132 2.7787 0
M  V30 39 H -1.7637 -3.2699 3.9831 0
M  V30 40 H 1.1663 3.3334 0.3343 0
M  V30 41 H 1.4966 2.68 1.934 0
M  V30 42 H -1.0802 2.7355 -0.7522 0
M  V30 43 H -2.1926 1.7326 0.1595 0
M  V30 44 H 2.7126 1.4448 0.2303 0
M  V30 45 H 1.6302 0.4165 1.1467 0
M  V30 46 H -1.1146 0.3755 -1.5276 0
M  V30 47 H -0.7615 -0.1756 0.1029 0
M  V30 48 H 2.2813 1.8244 -2.3112 0
M  V30 49 H 0.8575 2.7186 -1.8162 0
M  V30 50 H 0.0891 -1.4382 -3.3478 0
M  V30 51 H 1.1874 -2.3485 0.7193 0
M  V30 52 H 2.9338 -2.9517 -1.6637 0
M  V30 53 H 4.5106 -2.2037 -1.6643 0
M  V30 54 H 0.2454 1.7824 -5.2305 0
M  V30 55 H 1.8823 2.0877 -4.6123 0
M  V30 56 H 0.5248 3.1704 -4.1566 0
M  V30 57 H -1.3853 -3.4311 -3.3898 0
M  V30 58 H -0.292 -4.3373 0.6703 0
M  V30 59 H 3.9597 -3.1003 -3.9158 0
M  V30 60 H 4.1463 -1.3382 -3.9785 0
M  V30 61 H 2.5326 -2.0527 -4.0093 0
M  V30 62 H -1.5761 -4.8798 -1.3833 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 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 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 2 5 7
M  V30 31 1 15 16
M  V30 32 1 28 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 8 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 10 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 15 46
M  V30 49 1 15 47
M  V30 50 1 18 48
M  V30 51 1 18 49
M  V30 52 1 22 50
M  V30 53 1 23 51
M  V30 54 1 25 52
M  V30 55 1 25 53
M  V30 56 1 26 54
M  V30 57 1 26 55
M  V30 58 1 26 56
M  V30 59 1 27 57
M  V30 60 1 28 58
M  V30 61 1 29 59
M  V30 62 1 29 60
M  V30 63 1 29 61
M  V30 64 1 30 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
51263

>  <SMILES>
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O

>  <DRUGBANK_ID>
DB00802

$$$$
DB00267
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 S 0.9987 0.7489 -1.1652 0
M  V30 2 C -0.3713 0.5362 -2.332 0 CFG=1
M  V30 3 C 1.8443 -0.768 -1.7222 0
M  V30 4 N -1.0316 -0.7077 -2.0077 0
M  V30 5 C -1.7354 1.2348 -2.0406 0 CFG=1
M  V30 6 C 0.9388 -1.9869 -1.748 0
M  V30 7 C -0.4077 -1.9024 -1.8606 0
M  V30 8 C -2.2897 -0.2304 -1.9553 0
M  V30 9 N -1.8628 2.0339 -0.7979 0
M  V30 10 C 1.6825 -3.3002 -1.6213 0
M  V30 11 C -1.2571 -3.1132 -1.7418 0
M  V30 12 O -3.3667 -0.7594 -1.8219 0
M  V30 13 C -1.3993 3.3303 -0.7253 0
M  V30 14 S 1.9339 -3.6912 0.1374 0
M  V30 15 O -1.3451 -4.0074 -2.5624 0
M  V30 16 O -1.9183 -3.1283 -0.5727 0
M  V30 17 O -0.8756 3.9312 -1.6525 0
M  V30 18 C -1.5309 3.9753 0.6535 0
M  V30 19 C 2.882 -5.1254 0.0031 0
M  V30 20 N -2.6847 4.1137 1.2472 0
M  V30 21 C -0.3341 4.4239 1.3691 0
M  V30 22 N 3.3911 -5.6441 -1.0897 0
M  V30 23 N 3.235 -5.9085 1.0622 0
M  V30 24 O -3.7519 3.6644 0.4553 0
M  V30 25 N -0.4101 4.9254 2.6715 0
M  V30 26 C 0.9547 4.39 0.8648 0
M  V30 27 N 4.0695 -6.7712 -0.6874 0
M  V30 28 N 3.9804 -6.9394 0.6259 0
M  V30 29 C 2.9261 -5.7643 2.4568 0
M  V30 30 C -4.9673 3.9474 1.1417 0
M  V30 31 C 0.7744 5.26 3.1132 0
M  V30 32 S 2.0668 4.9929 2.0201 0
M  V30 33 N 0.982 5.773 4.3288 0
M  V30 34 H -0.0754 0.5976 -3.3866 0
M  V30 35 H 2.6769 -0.9223 -1.0285 0
M  V30 36 H 2.2702 -0.6037 -2.7179 0
M  V30 37 H -2.1427 1.7785 -2.902 0
M  V30 38 H -2.3522 1.6699 0.0159 0
M  V30 39 H 1.1486 -4.1247 -2.1023 0
M  V30 40 H 2.6505 -3.2205 -2.13 0
M  V30 41 H -2.508 -3.9072 -0.6356 0
M  V30 42 H 1.2995 4.0566 -0.1041 0
M  V30 43 H 3.3686 -6.5915 3.0181 0
M  V30 44 H 3.3416 -4.8181 2.8121 0
M  V30 45 H 1.8403 -5.7798 2.5796 0
M  V30 46 H -5.0714 5.0255 1.2983 0
M  V30 47 H -4.9913 3.4214 2.1011 0
M  V30 48 H -5.8004 3.5978 0.5264 0
M  V30 49 H 1.8999 6.0367 4.6571 0
M  V30 50 H 0.1939 5.9253 4.945 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 5 8
M  V30 34 2 6 7
M  V30 35 2 27 28
M  V30 36 1 31 32
M  V30 37 1 2 34
M  V30 38 1 3 35
M  V30 39 1 3 36
M  V30 40 1 5 37
M  V30 41 1 9 38
M  V30 42 1 10 39
M  V30 43 1 10 40
M  V30 44 1 16 41
M  V30 45 1 26 42
M  V30 46 1 29 43
M  V30 47 1 29 44
M  V30 48 1 29 45
M  V30 49 1 30 46
M  V30 50 1 30 47
M  V30 51 1 30 48
M  V30 52 1 33 49
M  V30 53 1 33 50
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>
9570757

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

>  <DRUGBANK_ID>
DB00267

$$$$
DB00459
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 -2.966 -0.8578 8.5263 0
M  V30 2 C -3.5197 -1.2295 7.5126 0
M  V30 3 O -4.7052 -1.864 7.5553 0
M  V30 4 C -3.0817 -1.1068 6.1103 0
M  V30 5 C -2.0032 -0.4412 5.6473 0
M  V30 6 C -1.7449 -0.474 4.2024 0
M  V30 7 C -1.0422 0.3452 6.504 0
M  V30 8 C -0.7063 0.0888 3.5602 0
M  V30 9 C -0.5382 -0.0012 2.1218 0
M  V30 10 C 0.4588 0.5197 1.3748 0
M  V30 11 C 0.4229 0.3007 -0.0736 0
M  V30 12 C 1.6179 1.3168 1.9213 0
M  V30 13 C 1.3217 0.7412 -0.9692 0
M  V30 14 C 1.1718 0.4544 -2.4061 0
M  V30 15 C 1.6502 -0.7606 -2.9549 0
M  V30 16 C 0.5288 1.3998 -3.2306 0
M  V30 17 C 1.4166 -1.0485 -4.326 0
M  V30 18 C 2.3581 -1.77 -2.0785 0
M  V30 19 C 0.351 1.1173 -4.5934 0
M  V30 20 C 0.0091 2.705 -2.6845 0
M  V30 21 C 0.7887 -0.0885 -5.146 0
M  V30 22 C 1.8781 -2.3575 -4.924 0
M  V30 23 O 0.6505 -0.4234 -6.4692 0
M  V30 24 C 0.0417 0.5253 -7.3346 0
M  V30 25 H -4.9112 -1.9005 8.5128 0
M  V30 26 H -3.7301 -1.6374 5.4175 0
M  V30 27 H -2.478 -1.0184 3.606 0
M  V30 28 H -0.0462 -0.1103 6.4768 0
M  V30 29 H -0.9656 1.3779 6.1448 0
M  V30 30 H -1.3323 0.4159 7.5522 0
M  V30 31 H 0.0453 0.632 4.1204 0
M  V30 32 H -1.3246 -0.5609 1.6135 0
M  V30 33 H -0.4216 -0.2783 -0.4499 0
M  V30 34 H 1.5926 1.4473 3.0049 0
M  V30 35 H 2.5671 0.8213 1.6884 0
M  V30 36 H 1.6304 2.3224 1.4859 0
M  V30 37 H 2.1947 1.3265 -0.7014 0
M  V30 38 H 3.1422 -2.2971 -2.6311 0
M  V30 39 H 2.8708 -1.2979 -1.2347 0
M  V30 40 H 1.6381 -2.4984 -1.6928 0
M  V30 41 H -0.1443 1.862 -5.208 0
M  V30 42 H 0.8059 3.2522 -2.1703 0
M  V30 43 H -0.3627 3.3556 -3.4834 0
M  V30 44 H -0.8195 2.5243 -1.9924 0
M  V30 45 H 1.3491 -2.6048 -5.8494 0
M  V30 46 H 1.6805 -3.1902 -4.241 0
M  V30 47 H 2.9498 -2.3103 -5.1406 0
M  V30 48 H -0.9956 0.7181 -7.0419 0
M  V30 49 H 0.0276 0.0974 -8.3416 0
M  V30 50 H 0.6225 1.4526 -7.3765 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 19 21
M  V30 25 1 3 25
M  V30 26 1 4 26
M  V30 27 1 6 27
M  V30 28 1 7 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 11 33
M  V30 34 1 12 34
M  V30 35 1 12 35
M  V30 36 1 12 36
M  V30 37 1 13 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 22 45
M  V30 46 1 22 46
M  V30 47 1 22 47
M  V30 48 1 24 48
M  V30 49 1 24 49
M  V30 50 1 24 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5284513

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

>  <DRUGBANK_ID>
DB00459

$$$$
DB00793
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 I 2.126 1.2398 4.788 0
M  V30 2 C 0.5481 1.0276 3.4447 0
M  V30 3 C -0.3563 0.9043 2.6654 0
M  V30 4 C -1.455 0.7529 1.7065 0
M  V30 5 O -1.2953 -0.4283 0.9184 0
M  V30 6 C -0.498 -0.3991 -0.1947 0
M  V30 7 C -0.5194 -1.5433 -1.0108 0
M  V30 8 C 0.3336 0.666 -0.5543 0
M  V30 9 Cl -1.5199 -2.9016 -0.6279 0
M  V30 10 C 0.2647 -1.6186 -2.1644 0
M  V30 11 C 1.1222 0.5935 -1.7109 0
M  V30 12 C 1.0865 -0.5487 -2.5167 0
M  V30 13 Cl 2.1205 1.9549 -2.0838 0
M  V30 14 Cl 2.0314 -0.6993 -3.9545 0
M  V30 15 H -1.5936 1.6401 1.0782 0
M  V30 16 H -2.3924 0.6292 2.2606 0
M  V30 17 H 0.401 1.5639 0.0518 0
M  V30 18 H 0.2335 -2.5109 -2.785 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 3 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 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 11 12
M  V30 15 1 4 15
M  V30 16 1 4 16
M  V30 17 1 8 17
M  V30 18 1 10 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3561

>  <SMILES>
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI

>  <DRUGBANK_ID>
DB00793

$$$$
DB00579
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.4083 -3.7614 -4.3347 0
M  V30 2 C -0.4906 -2.5234 -3.1434 0
M  V30 3 C 0.4413 -2.493 -2.1106 0
M  V30 4 C -1.4895 -1.5571 -3.2163 0
M  V30 5 C 0.3728 -1.4867 -1.1426 0
M  V30 6 C -1.5574 -0.551 -2.2474 0
M  V30 7 C -0.6287 -0.495 -1.1916 0
M  V30 8 C -0.7013 0.5995 -0.1361 0 CFG=1
M  V30 9 O -1.7724 1.4912 -0.3475 0
M  V30 10 N -0.8347 0.0891 1.198 0
M  V30 11 C 0.5825 1.4126 0.0105 0
M  V30 12 C 0.2205 0.3759 1.9994 0
M  V30 13 C -1.618 -0.9557 1.7597 0
M  V30 14 C 1.1276 1.2614 1.3026 0
M  V30 15 C 1.2285 2.2203 -0.9114 0
M  V30 16 N 0.2797 -0.1799 3.1701 0
M  V30 17 C -0.9918 -1.0055 3.1845 0
M  V30 18 C 2.296 1.8644 1.7118 0
M  V30 19 C 2.4166 2.8502 -0.5184 0
M  V30 20 C 2.9452 2.6726 0.7773 0
M  V30 21 H 1.2228 -3.2459 -2.0506 0
M  V30 22 H -2.2183 -1.5775 -4.0225 0
M  V30 23 H 1.1104 -1.4829 -0.3408 0
M  V30 24 H -2.3459 0.1964 -2.3252 0
M  V30 25 H -2.0437 1.6954 0.5624 0
M  V30 26 H -1.4695 -1.9105 1.2464 0
M  V30 27 H -2.6849 -0.7184 1.7952 0
M  V30 28 H 0.8272 2.3615 -1.9104 0
M  V30 29 H -1.676 -0.5768 3.9252 0
M  V30 30 H -0.7593 -2.035 3.4748 0
M  V30 31 H 2.6845 1.7158 2.7128 0
M  V30 32 H 2.9435 3.4889 -1.2251 0
M  V30 33 H 3.8709 3.1747 1.0509 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 18 20
M  V30 20 1 6 7
M  V30 21 1 12 14
M  V30 22 1 16 17
M  V30 23 1 19 20
M  V30 24 1 3 21
M  V30 25 1 4 22
M  V30 26 1 5 23
M  V30 27 1 6 24
M  V30 28 1 9 25
M  V30 29 1 13 26
M  V30 30 1 13 27
M  V30 31 1 15 28
M  V30 32 1 17 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 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>
4020

>  <SMILES>
OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00579

$$$$
DB00291
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 Cl 0.2402 -3.1265 4.813 0
M  V30 2 C -0.7502 -1.7562 4.24 0
M  V30 3 C -1.5682 -2.1168 2.9955 0
M  V30 4 N -0.7358 -2.2731 1.7873 0
M  V30 5 C -0.2086 -1.1798 1.1055 0
M  V30 6 C -0.4709 -3.6609 1.3573 0
M  V30 7 C -0.6091 0.1404 1.3762 0
M  V30 8 C 0.7584 -1.3192 0.0949 0
M  V30 9 C -1.3226 -4.0386 0.1444 0
M  V30 10 C -0.0832 1.2465 0.6904 0
M  V30 11 C 1.2925 -0.222 -0.5984 0
M  V30 12 Cl -1.0337 -5.7329 -0.3261 0
M  V30 13 C 0.879 1.0747 -0.3018 0
M  V30 14 C 1.4347 2.2551 -1.0543 0
M  V30 15 C 0.5878 2.5947 -2.2815 0
M  V30 16 C 1.1679 3.7876 -3.038 0
M  V30 17 C 0.3418 4.1361 -4.2461 0
M  V30 18 O -0.6893 3.6068 -4.6213 0
M  V30 19 O 0.8729 5.1663 -4.9341 0
M  V30 20 H -1.4233 -1.491 5.0608 0
M  V30 21 H -0.0758 -0.9138 4.0642 0
M  V30 22 H -2.3455 -1.3629 2.8262 0
M  V30 23 H -2.1312 -3.0395 3.1895 0
M  V30 24 H 0.597 -3.8187 1.1681 0
M  V30 25 H -0.71 -4.3535 2.1747 0
M  V30 26 H -1.3597 0.3588 2.1285 0
M  V30 27 H 1.1424 -2.2946 -0.1866 0
M  V30 28 H -1.0976 -3.4139 -0.7242 0
M  V30 29 H -2.3889 -3.9336 0.3693 0
M  V30 30 H -0.4412 2.2425 0.9418 0
M  V30 31 H 2.0369 -0.3994 -1.3714 0
M  V30 32 H 2.4681 2.0413 -1.3555 0
M  V30 33 H 1.4904 3.1207 -0.3816 0
M  V30 34 H -0.4433 2.8166 -1.9767 0
M  V30 35 H 0.53 1.7262 -2.9505 0
M  V30 36 H 1.2003 4.6647 -2.3823 0
M  V30 37 H 2.1842 3.5543 -3.3741 0
M  V30 38 H 0.2539 5.2946 -5.6835 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 11 13
M  V30 20 1 2 20
M  V30 21 1 2 21
M  V30 22 1 3 22
M  V30 23 1 3 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 9 29
M  V30 30 1 10 30
M  V30 31 1 11 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 15 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 19 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2708

>  <SMILES>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

>  <DRUGBANK_ID>
DB00291

$$$$
DB00182
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 -2.0145 0.3097 1.0068 0
M  V30 2 C -1.7433 -0.4782 -0.2024 0 CFG=2
M  V30 3 C -0.5727 0.0945 -1.0319 0
M  V30 4 C -3.0172 -0.5241 -1.045 0
M  V30 5 C 0.7532 0.0847 -0.3056 0
M  V30 6 C 1.329 1.2819 0.1412 0
M  V30 7 C 1.4224 -1.1225 -0.0625 0
M  V30 8 C 2.5483 1.2705 0.8204 0
M  V30 9 C 2.6414 -1.1317 0.617 0
M  V30 10 C 3.2036 0.0642 1.0587 0
M  V30 11 H -1.1717 0.3191 1.585 0
M  V30 12 H -2.1805 1.2825 0.7527 0
M  V30 13 H -1.506 -1.5014 0.1116 0
M  V30 14 H -0.8097 1.1171 -1.3554 0
M  V30 15 H -0.4562 -0.4871 -1.9561 0
M  V30 16 H -3.3149 0.4755 -1.3811 0
M  V30 17 H -2.8702 -1.1479 -1.9332 0
M  V30 18 H -3.8501 -0.9516 -0.4754 0
M  V30 19 H 0.8317 2.2328 -0.0359 0
M  V30 20 H 0.9976 -2.0648 -0.4009 0
M  V30 21 H 2.9876 2.2036 1.1633 0
M  V30 22 H 3.1525 -2.0729 0.8016 0
M  V30 23 H 4.153 0.0561 1.5874 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 11 1 1 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3007

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

>  <DRUGBANK_ID>
DB00182

$$$$
DB00776
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8847 1.8422 0.8006 0
M  V30 2 C 1.9327 1.1788 0.3799 0
M  V30 3 C 1.0056 0.5548 1.3752 0
M  V30 4 C 1.7633 0.965 -1.1079 0
M  V30 5 C 0.0878 -0.467 1.0755 0
M  V30 6 C 1.0936 1.0231 2.6999 0
M  V30 7 C 0.3407 0.9571 -1.5962 0
M  V30 8 N -0.0727 -1.0016 -0.2281 0
M  V30 9 C -0.7431 -0.9707 2.0947 0
M  V30 10 C 0.2748 0.5035 3.7042 0
M  V30 11 C -0.5293 -0.0586 -1.1777 0
M  V30 12 C -0.1234 1.9206 -2.5011 0
M  V30 13 C 0.095 -2.3337 -0.5808 0
M  V30 14 C -0.6472 -0.491 3.4005 0
M  V30 15 C -1.8378 -0.1219 -1.6671 0
M  V30 16 C -1.4336 1.8632 -2.981 0
M  V30 17 O -0.1866 -2.8195 -1.6739 0
M  V30 18 N 0.6456 -3.1472 0.3625 0
M  V30 19 C -2.2881 0.8413 -2.5687 0
M  V30 20 H 2.3088 1.7729 -1.6125 0
M  V30 21 H 2.266 0.0317 -1.3887 0
M  V30 22 H 1.8046 1.8075 2.958 0
M  V30 23 H -1.482 -1.7379 1.8686 0
M  V30 24 H 0.355 0.884 4.7202 0
M  V30 25 H 0.5325 2.7165 -2.8474 0
M  V30 26 H -1.2965 -0.8888 4.1771 0
M  V30 27 H -2.5054 -0.9192 -1.3519 0
M  V30 28 H -1.7853 2.6115 -3.6873 0
M  V30 29 H 0.7861 -4.1152 0.1086 0
M  V30 30 H 1.0011 -2.8171 1.2458 0
M  V30 31 H -3.3036 0.7922 -2.9532 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 8 11
M  V30 20 1 10 14
M  V30 21 1 16 19
M  V30 22 1 4 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 18 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
34312

>  <SMILES>
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2

>  <DRUGBANK_ID>
DB00776

$$$$
DB00494
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7651 1.8954 3.1606 0
M  V30 2 N 3.5057 0.9202 2.9773 0 CHG=1
M  V30 3 O 4.5783 0.7271 3.5721 0 CHG=-1
M  V30 4 C 3.1048 -0.0706 1.9792 0
M  V30 5 C 3.9671 -1.1075 1.6118 0
M  V30 6 C 1.837 0.0455 1.3788 0
M  V30 7 O 5.2211 -1.3294 2.1224 0
M  V30 8 C 3.5495 -2.0113 0.6357 0
M  V30 9 C 1.4282 -0.8842 0.411 0
M  V30 10 O 4.3785 -3.0277 0.2507 0
M  V30 11 C 2.3 -1.9098 0.0329 0
M  V30 12 C 0.117 -0.7857 -0.2405 0
M  V30 13 C -1.0715 -0.8497 0.3877 0
M  V30 14 C -1.2513 -1.0653 1.7782 0
M  V30 15 C -2.2796 -0.7614 -0.4653 0
M  V30 16 N -1.3613 -1.1968 2.9263 0
M  V30 17 O -2.7856 -1.8016 -0.8819 0
M  V30 18 N -2.7593 0.5072 -0.7804 0
M  V30 19 C -2.2163 1.7706 -0.2629 0
M  V30 20 C -3.9114 0.5865 -1.682 0
M  V30 21 C -1.3686 2.5108 -1.2837 0
M  V30 22 C -3.5283 0.3967 -3.1428 0
M  V30 23 H 1.1692 0.8581 1.6623 0
M  V30 24 H 5.4032 -0.6813 2.8381 0
M  V30 25 H 5.1842 -2.9242 0.7974 0
M  V30 26 H 2.0154 -2.6415 -0.7204 0
M  V30 27 H 0.1508 -0.6879 -1.3252 0
M  V30 28 H -1.6131 1.5872 0.63 0
M  V30 29 H -3.0563 2.3972 0.0581 0
M  V30 30 H -4.4126 1.551 -1.5457 0
M  V30 31 H -4.6295 -0.192 -1.3988 0
M  V30 32 H -1.9743 2.8498 -2.1292 0
M  V30 33 H -0.5681 1.8756 -1.6742 0
M  V30 34 H -0.9136 3.3952 -0.8265 0
M  V30 35 H -3.0601 -0.5783 -3.3096 0
M  V30 36 H -2.8225 1.1627 -3.4754 0
M  V30 37 H -4.4183 0.4577 -3.7768 0
M  V30 END ATOM
M  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 13 14
M  V30 14 1 13 15
M  V30 15 3 14 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 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 19 28
M  V30 29 1 19 29
M  V30 30 1 20 30
M  V30 31 1 20 31
M  V30 32 1 21 32
M  V30 33 1 21 33
M  V30 34 1 21 34
M  V30 35 1 22 35
M  V30 36 1 22 36
M  V30 37 1 22 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281081

>  <SMILES>
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N

>  <DRUGBANK_ID>
DB00494

$$$$
DB00796
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.4046 2.0837 0.8811 0
M  V30 2 C 2.3421 1.0499 1.5294 0
M  V30 3 O 1.6346 0.8726 2.6741 0
M  V30 4 O 2.9995 -0.1002 1.2561 0
M  V30 5 C 0.9288 2.0287 3.1581 0
M  V30 6 C 3.9218 -0.0067 0.1631 0 CFG=2
M  V30 7 C 1.8934 2.956 3.9071 0
M  V30 8 C -0.1764 1.5384 4.0972 0
M  V30 9 O 3.2574 -0.2201 -1.0921 0
M  V30 10 C 4.9391 -1.1258 0.3658 0
M  V30 11 C 1.1609 4.1184 4.5697 0
M  V30 12 C -0.9152 2.6957 4.76 0
M  V30 13 C 3.8945 0.3216 -2.1544 0
M  V30 14 C 0.0459 3.6293 5.4894 0
M  V30 15 O 4.9208 0.9808 -2.1266 0
M  V30 16 C 3.2706 -0.124 -3.4101 0
M  V30 17 C 1.9012 -0.0388 -3.7373 0
M  V30 18 C 4.1453 -0.6774 -4.3685 0
M  V30 19 N 0.7554 0.4607 -3.1485 0
M  V30 20 C 1.4357 -0.5217 -4.9695 0
M  V30 21 C 3.6831 -1.159 -5.5889 0
M  V30 22 C -0.2941 0.2544 -4.0141 0
M  V30 23 C 0.5936 1.1483 -1.8768 0
M  V30 24 N 0.0859 -0.348 -5.1118 0
M  V30 25 C 2.3255 -1.0919 -5.8952 0
M  V30 26 O -1.5306 0.6564 -3.7298 0
M  V30 27 C -0.1534 0.3135 -0.8588 0
M  V30 28 C -2.5505 0.1985 -4.6158 0
M  V30 29 C 0.1473 -1.0385 -0.6395 0
M  V30 30 C -1.1732 0.901 -0.0967 0
M  V30 31 C -2.7328 1.1676 -5.7711 0
M  V30 32 C -0.5774 -1.7918 0.2871 0
M  V30 33 C -1.8973 0.1462 0.8307 0
M  V30 34 C -1.6179 -1.213 1.024 0
M  V30 35 C -2.3893 -2.0176 1.9819 0
M  V30 36 C -3.5395 -2.76 1.6272 0
M  V30 37 C -1.9249 -2.0868 3.3119 0
M  V30 38 C -4.0958 -2.7609 0.2765 0
M  V30 39 C -4.1788 -3.5449 2.6084 0
M  V30 40 C -2.5774 -2.8605 4.2721 0
M  V30 41 N -4.1311 -1.6538 -0.5405 0
M  V30 42 N -4.6873 -3.8299 -0.2923 0
M  V30 43 C -3.7048 -3.5914 3.92 0
M  V30 44 N -4.7249 -2.0213 -1.6668 0
M  V30 45 N -5.021 -3.3101 -1.4817 0
M  V30 46 H 0.4605 2.5617 2.3199 0
M  V30 47 H 4.4424 0.9597 0.1986 0
M  V30 48 H 2.6554 3.3459 3.2227 0
M  V30 49 H 2.4432 2.3809 4.6636 0
M  V30 50 H 0.2522 0.8798 4.8638 0
M  V30 51 H -0.8864 0.92 3.5393 0
M  V30 52 H 4.4437 -2.1033 0.3424 0
M  V30 53 H 5.4332 -1.032 1.3382 0
M  V30 54 H 5.698 -1.1256 -0.4222 0
M  V30 55 H 0.7367 4.7701 3.796 0
M  V30 56 H 1.8719 4.7239 5.143 0
M  V30 57 H -1.466 3.2608 3.998 0
M  V30 58 H -1.6567 2.3047 5.4658 0
M  V30 59 H 0.4851 3.1029 6.3458 0
M  V30 60 H -0.5052 4.4873 5.8904 0
M  V30 61 H 5.212 -0.7363 -4.151 0
M  V30 62 H 4.3791 -1.5856 -6.3069 0
M  V30 63 H 1.5672 1.4568 -1.5008 0
M  V30 64 H 0.0446 2.073 -2.0971 0
M  V30 65 H 1.9485 -1.459 -6.8444 0
M  V30 66 H -3.4794 0.1638 -4.0356 0
M  V30 67 H -2.3651 -0.8237 -4.9683 0
M  V30 68 H 0.9376 -1.5331 -1.1995 0
M  V30 69 H -1.4331 1.9484 -0.2364 0
M  V30 70 H -3.5656 0.8573 -6.4084 0
M  V30 71 H -2.9314 2.1776 -5.3975 0
M  V30 72 H -1.8285 1.2271 -6.3846 0
M  V30 73 H -0.332 -2.8432 0.4225 0
M  V30 74 H -2.7026 0.6203 1.3881 0
M  V30 75 H -1.0296 -1.5378 3.6003 0
M  V30 76 H -5.0614 -4.1282 2.3493 0
M  V30 77 H -2.1978 -2.8975 5.29 0
M  V30 78 H -4.2146 -4.2018 4.661 0
M  V30 79 H -5.4798 -3.8592 -2.2026 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 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 1 19 23
M  V30 23 1 20 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 38 41
M  V30 41 2 38 42
M  V30 42 2 39 43
M  V30 43 2 41 44
M  V30 44 1 42 45
M  V30 45 1 12 14
M  V30 46 1 21 25
M  V30 47 2 22 24
M  V30 48 1 33 34
M  V30 49 1 40 43
M  V30 50 1 44 45
M  V30 51 1 5 46
M  V30 52 1 6 47
M  V30 53 1 7 48
M  V30 54 1 7 49
M  V30 55 1 8 50
M  V30 56 1 8 51
M  V30 57 1 10 52
M  V30 58 1 10 53
M  V30 59 1 10 54
M  V30 60 1 11 55
M  V30 61 1 11 56
M  V30 62 1 12 57
M  V30 63 1 12 58
M  V30 64 1 14 59
M  V30 65 1 14 60
M  V30 66 1 18 61
M  V30 67 1 21 62
M  V30 68 1 23 63
M  V30 69 1 23 64
M  V30 70 1 25 65
M  V30 71 1 28 66
M  V30 72 1 28 67
M  V30 73 1 29 68
M  V30 74 1 30 69
M  V30 75 1 31 70
M  V30 76 1 31 71
M  V30 77 1 31 72
M  V30 78 1 32 73
M  V30 79 1 33 74
M  V30 80 1 37 75
M  V30 81 1 39 76
M  V30 82 1 40 77
M  V30 83 1 43 78
M  V30 84 1 45 79
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>
2540

>  <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1

>  <DRUGBANK_ID>
DB00796

$$$$
DB00478
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.319 -1.596 -2.7145 0
M  V30 2 C 0.7996 -0.3415 -2.1246 0 CFG=1
M  V30 3 C 0.2178 -0.0516 -0.6968 0
M  V30 4 C 2.33 -0.3808 -2.1966 0
M  V30 5 C -1.3376 0.0427 -0.7541 0
M  V30 6 C 0.5893 -1.1412 0.3475 0
M  V30 7 C 0.7457 1.3144 -0.1655 0
M  V30 8 C -1.9311 0.3754 0.6251 0 CFG=1
M  V30 9 C -0.0051 -0.8086 1.7297 0 CFG=2
M  V30 10 C 0.152 1.6488 1.2134 0 CFG=1
M  V30 11 C -1.5354 -0.7253 1.6212 0
M  V30 12 C -1.3768 1.7234 1.1053 0
M  V30 13 C 0.5413 0.545 2.2086 0
M  V30 14 H 0.5797 -2.3854 -2.1265 0
M  V30 15 H -0.6967 -1.5969 -2.7708 0
M  V30 16 H 0.4698 0.4658 -2.7912 0
M  V30 17 H 2.7546 -1.1626 -1.5591 0
M  V30 18 H 2.7719 0.5772 -1.909 0
M  V30 19 H 2.6631 -0.5789 -3.2227 0
M  V30 20 H -1.6402 0.8097 -1.4787 0
M  V30 21 H -1.7727 -0.9038 -1.0954 0
M  V30 22 H 1.6779 -1.2283 0.4423 0
M  V30 23 H 0.2186 -2.1231 0.0304 0
M  V30 24 H 1.8377 1.298 -0.0722 0
M  V30 25 H 0.4994 2.1141 -0.8757 0
M  V30 26 H -3.0231 0.4312 0.5523 0
M  V30 27 H 0.2709 -1.591 2.4455 0
M  V30 28 H 0.5441 2.6117 1.5595 0
M  V30 29 H -1.9701 -0.5133 2.6058 0
M  V30 30 H -1.9417 -1.6907 1.2956 0
M  V30 31 H -1.8099 1.9816 2.0795 0
M  V30 32 H -1.666 2.5189 0.4076 0
M  V30 33 H 0.1427 0.7797 3.2033 0
M  V30 34 H 1.6326 0.4955 2.3072 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 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 1 9 11
M  V30 14 1 10 12
M  V30 15 1 10 13
M  V30 16 1 1 14
M  V30 17 1 1 15
M  V30 18 1 2 16
M  V30 19 1 4 17
M  V30 20 1 4 18
M  V30 21 1 4 19
M  V30 22 1 5 20
M  V30 23 1 5 21
M  V30 24 1 6 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 8 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5071

>  <SMILES>
CC(N)C12CC3CC(CC(C3)C1)C2

>  <DRUGBANK_ID>
DB00478

$$$$
DB00521
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 -5.4303 -0.2356 3.4601 0
M  V30 2 C -4.3015 0.1627 3.1835 0
M  V30 3 N -3.3218 0.2278 4.1373 0
M  V30 4 C -3.9416 0.6967 1.8187 0
M  V30 5 C -2.0067 0.6299 3.8821 0
M  V30 6 C -2.5045 0.3645 1.4482 0
M  V30 7 C -1.5543 0.7353 2.5587 0
M  V30 8 C -1.1556 0.8936 4.9522 0
M  V30 9 C -0.2184 1.0947 2.3111 0
M  V30 10 C 0.1603 1.274 4.703 0
M  V30 11 O 0.1526 1.142 0.9942 0
M  V30 12 C 0.6274 1.3745 3.3893 0
M  V30 13 C 1.5255 1.3992 0.701 0
M  V30 14 C 1.7374 1.3354 -0.8134 0 CFG=1
M  V30 15 O 3.1061 1.6343 -1.1176 0
M  V30 16 C 1.3867 -0.0537 -1.3897 0
M  V30 17 N 1.7527 -0.0775 -2.8194 0
M  V30 18 C 1.5748 -1.3756 -3.5018 0
M  V30 19 C 2.4743 -2.4661 -2.8976 0
M  V30 20 C 2.005 -1.1507 -4.9645 0
M  V30 21 C 0.1082 -1.8375 -3.4904 0
M  V30 22 H -3.5968 -0.05 5.0705 0
M  V30 23 H -4.6256 0.272 1.0763 0
M  V30 24 H -4.0934 1.7828 1.8392 0
M  V30 25 H -2.258 0.8951 0.5219 0
M  V30 26 H -2.4028 -0.7106 1.2556 0
M  V30 27 H -1.5037 0.8131 5.978 0
M  V30 28 H 0.8292 1.4896 5.5328 0
M  V30 29 H 1.6615 1.6711 3.2441 0
M  V30 30 H 2.173 0.6599 1.1899 0
M  V30 31 H 1.81 2.3982 1.0547 0
M  V30 32 H 1.1131 2.0936 -1.302 0
M  V30 33 H 3.2605 1.2066 -1.9867 0
M  V30 34 H 1.9664 -0.8063 -0.8462 0
M  V30 35 H 0.3203 -0.2554 -1.2499 0
M  V30 36 H 1.1929 0.6265 -3.306 0
M  V30 37 H 2.1551 -2.752 -1.8898 0
M  V30 38 H 2.4509 -3.3754 -3.5095 0
M  V30 39 H 3.5178 -2.1352 -2.8414 0
M  V30 40 H 3.0489 -0.8209 -5.0281 0
M  V30 41 H 1.9155 -2.0735 -5.5494 0
M  V30 42 H 1.384 -0.3911 -5.4544 0
M  V30 43 H -0.2318 -2.0955 -2.4818 0
M  V30 44 H -0.5578 -1.0605 -3.8831 0
M  V30 45 H -0.0253 -2.7298 -4.113 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 1 10 12
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 4 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 19 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 20 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 21 45
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>
2583

>  <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

>  <DRUGBANK_ID>
DB00521

$$$$
DB00149
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 0.5355 -2.9868 1.7606 0
M  V30 2 C 0.1185 -1.8444 1.8827 0
M  V30 3 O -0.8998 -1.5778 2.727 0
M  V30 4 C 0.5963 -0.6048 1.1154 0 CFG=1
M  V30 5 N 2.033 -0.7459 0.8087 0
M  V30 6 C -0.2679 -0.4541 -0.1474 0
M  V30 7 C 0.0162 0.7867 -1.0183 0
M  V30 8 C -0.1561 2.0948 -0.2457 0
M  V30 9 C -0.9099 0.7822 -2.2385 0
M  V30 10 H -1.0862 -2.4455 3.143 0
M  V30 11 H 0.4817 0.2578 1.7799 0
M  V30 12 H 2.1823 -1.6491 0.3536 0
M  V30 13 H 2.3283 -0.031 0.1492 0
M  V30 14 H -0.1521 -1.3542 -0.7678 0
M  V30 15 H -1.3255 -0.4408 0.1515 0
M  V30 16 H 1.0455 0.7407 -1.3925 0
M  V30 17 H 0.5875 2.1874 0.5514 0
M  V30 18 H -1.152 2.1614 0.2053 0
M  V30 19 H -0.0276 2.9575 -0.9085 0
M  V30 20 H -0.7748 -0.132 -2.826 0
M  V30 21 H -1.9622 0.8422 -1.9401 0
M  V30 22 H -0.6948 1.6333 -2.8935 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 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>
6106

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

>  <DRUGBANK_ID>
DB00149

$$$$
DB00871
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9571 2.5676 3.5026 0
M  V30 2 C 2.9145 1.8415 2.3479 0
M  V30 3 C 3.8837 2.099 1.3864 0
M  V30 4 C 1.9316 0.8751 2.1398 0
M  V30 5 C 3.8646 1.3703 0.2038 0
M  V30 6 C 1.9118 0.1355 0.9467 0
M  V30 7 O 4.7904 1.5808 -0.7757 0
M  V30 8 C 2.8941 0.3979 -0.0223 0
M  V30 9 C 0.8494 -0.905 0.6716 0 CFG=1
M  V30 10 O 0.2709 -1.3809 1.8941 0
M  V30 11 C -0.2855 -0.3499 -0.2267 0
M  V30 12 N -1.3417 -1.374 -0.3693 0
M  V30 13 C -2.5523 -0.9443 -1.0991 0
M  V30 14 C -3.2874 0.1893 -0.3653 0
M  V30 15 C -3.4824 -2.1726 -1.143 0
M  V30 16 C -2.2373 -0.5196 -2.5427 0
M  V30 17 H 2.2578 2.2396 4.0931 0
M  V30 18 H 4.6339 2.8584 1.5766 0
M  V30 19 H 1.177 0.6838 2.8987 0
M  V30 20 H 5.4088 2.2646 -0.468 0
M  V30 21 H 2.9107 -0.1546 -0.9587 0
M  V30 22 H 1.316 -1.7749 0.1928 0
M  V30 23 H -0.6088 -1.7166 1.6244 0
M  V30 24 H -0.698 0.543 0.2549 0
M  V30 25 H 0.1217 -0.0624 -1.2016 0
M  V30 26 H -0.9414 -2.184 -0.8483 0
M  V30 27 H -2.726 1.1291 -0.3903 0
M  V30 28 H -4.2614 0.3875 -0.8282 0
M  V30 29 H -3.4698 -0.0684 0.6843 0
M  V30 30 H -3.7405 -2.5152 -0.1336 0
M  V30 31 H -4.4203 -1.9403 -1.661 0
M  V30 32 H -3.0156 -3.0122 -1.6719 0
M  V30 33 H -1.647 0.4023 -2.5785 0
M  V30 34 H -1.6798 -1.2988 -3.0751 0
M  V30 35 H -3.1595 -0.3329 -3.1054 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 6 8
M  V30 17 1 1 17
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 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 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 35 1 16 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5403

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

>  <DRUGBANK_ID>
DB00871

$$$$
DB00641
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3354 -1.4284 -3.2559 0
M  V30 2 C 3.4681 -0.4373 -2.5427 0
M  V30 3 O 2.9596 -0.4105 -1.2906 0
M  V30 4 C 4.0438 0.8442 -3.087 0
M  V30 5 C 3.5552 0.4295 -0.2848 0 CFG=1
M  V30 6 C 4.6536 1.7628 -2.0475 0 CFG=1
M  V30 7 C 3.7812 1.8395 -0.8087 0
M  V30 8 C 2.6619 0.3795 0.9664 0
M  V30 9 O 5.9539 1.3096 -1.6778 0
M  V30 10 C 1.2701 1.0024 0.7706 0
M  V30 11 C 0.2643 0.6393 1.8907 0 CFG=2
M  V30 12 C -1.1586 1.2404 1.6471 0 CFG=2
M  V30 13 C 0.7719 1.0092 3.3178 0 CFG=2
M  V30 14 C -2.1274 0.8088 2.7453 0
M  V30 15 C -1.7232 0.9613 0.228 0 CFG=1
M  V30 16 C -0.2848 0.7353 4.357 0
M  V30 17 C 1.2413 2.4603 3.4736 0
M  V30 18 C -1.591 0.632 4.0807 0
M  V30 19 C -3.4353 0.5989 2.5159 0
M  V30 20 O -1.5643 -0.4317 -0.1123 0
M  V30 21 C -3.1927 1.3836 0.1166 0
M  V30 22 C -4.1058 0.7507 1.1775 0 CFG=1
M  V30 23 C -1.3296 -0.7057 -1.4283 0
M  V30 24 C -4.6704 -0.5973 0.729 0
M  V30 25 O -1.3473 0.137 -2.3177 0
M  V30 26 C -1.0563 -2.1982 -1.654 0
M  V30 27 C -2.3562 -3.0181 -1.4913 0
M  V30 28 C -0.4538 -2.3918 -3.0572 0
M  V30 29 C -0.02 -2.6928 -0.6266 0
M  V30 30 C -3.4888 -2.6346 -2.4365 0
M  V30 31 H 4.8003 0.5765 -3.8334 0
M  V30 32 H 3.2206 1.3603 -3.5949 0
M  V30 33 H 4.5126 -0.0328 -0.0128 0
M  V30 34 H 4.777 2.7673 -2.4679 0
M  V30 35 H 2.8317 2.3121 -1.084 0
M  V30 36 H 4.2614 2.4499 -0.0356 0
M  V30 37 H 3.1828 0.8769 1.7914 0
M  V30 38 H 2.5324 -0.673 1.249 0
M  V30 39 H 6.5332 1.3822 -2.4579 0
M  V30 40 H 1.3534 2.0919 0.6882 0
M  V30 41 H 0.8813 0.6516 -0.1891 0
M  V30 42 H 0.16 -0.4567 1.8707 0
M  V30 43 H -1.0784 2.3345 1.7318 0
M  V30 44 H 1.6214 0.3542 3.5504 0
M  V30 45 H -1.1477 1.5789 -0.4737 0
M  V30 46 H 0.0493 0.609 5.3843 0
M  V30 47 H 0.4435 3.1759 3.2488 0
M  V30 48 H 2.0886 2.6856 2.8204 0
M  V30 49 H 1.5733 2.6522 4.5009 0
M  V30 50 H -2.2843 0.4094 4.8889 0
M  V30 51 H -4.087 0.2922 3.3328 0
M  V30 52 H -3.5778 1.1618 -0.8856 0
M  V30 53 H -3.2392 2.4752 0.2324 0
M  V30 54 H -4.9618 1.426 1.3091 0
M  V30 55 H -5.4353 -0.9495 1.4308 0
M  V30 56 H -3.8958 -1.366 0.6811 0
M  V30 57 H -5.1409 -0.5191 -0.2564 0
M  V30 58 H -2.1353 -4.0835 -1.637 0
M  V30 59 H -2.7235 -2.9247 -0.4629 0
M  V30 60 H -0.2703 -3.4511 -3.2679 0
M  V30 61 H 0.5005 -1.861 -3.15 0
M  V30 62 H -1.1084 -2.0014 -3.8436 0
M  V30 63 H 0.8846 -2.0767 -0.6495 0
M  V30 64 H -0.4123 -2.6548 0.3959 0
M  V30 65 H 0.2725 -3.7296 -0.8267 0
M  V30 66 H -4.3776 -3.2336 -2.2119 0
M  V30 67 H -3.2231 -2.8219 -3.4805 0
M  V30 68 H -3.7643 -1.5813 -2.3305 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 6 7
M  V30 31 2 16 18
M  V30 32 1 21 22
M  V30 33 1 4 31
M  V30 34 1 4 32
M  V30 35 1 5 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 10 40
M  V30 43 1 10 41
M  V30 44 1 11 42
M  V30 45 1 12 43
M  V30 46 1 13 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 17 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 19 51
M  V30 54 1 21 52
M  V30 55 1 21 53
M  V30 56 1 22 54
M  V30 57 1 24 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 27 58
M  V30 61 1 27 59
M  V30 62 1 28 60
M  V30 63 1 28 61
M  V30 64 1 28 62
M  V30 65 1 29 63
M  V30 66 1 29 64
M  V30 67 1 29 65
M  V30 68 1 30 66
M  V30 69 1 30 67
M  V30 70 1 30 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 6 11 12 13 15 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54454

>  <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC

>  <DRUGBANK_ID>
DB00641

$$$$
DB00255
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2434 0.5492 4.2434 0
M  V30 2 C 3.3101 0.2834 3.2856 0
M  V30 3 C 3.6587 0.517 1.9604 0
M  V30 4 C 2.0498 -0.204 3.6179 0
M  V30 5 C 2.7347 0.2591 0.9467 0
M  V30 6 C 1.1249 -0.4614 2.6032 0
M  V30 7 C 1.4619 -0.2332 1.2619 0
M  V30 8 C 0.4835 -0.4998 0.1873 0
M  V30 9 C -0.4098 0.4504 -0.1847 0
M  V30 10 C 0.6396 -1.8672 -0.4566 0
M  V30 11 C -1.3868 0.1844 -1.2607 0
M  V30 12 C -0.5634 1.8193 0.4567 0
M  V30 13 C -0.0699 -2.9684 0.3213 0
M  V30 14 C -1.0478 0.4118 -2.6007 0
M  V30 15 C -2.6612 -0.3071 -0.9471 0
M  V30 16 C 0.1469 2.9185 -0.3233 0
M  V30 17 C -1.9734 0.1535 -3.6129 0
M  V30 18 C -3.5877 -0.5661 -1.9601 0
M  V30 19 C -3.2339 -0.3323 -3.2854 0
M  V30 20 O -4.1064 -0.5714 -4.3056 0
M  V30 21 H 3.8638 0.339 5.1121 0
M  V30 22 H 4.6456 0.8994 1.7166 0
M  V30 23 H 1.7696 -0.3873 4.6501 0
M  V30 24 H 3.01 0.4466 -0.088 0
M  V30 25 H 0.138 -0.8388 2.8603 0
M  V30 26 H 1.7037 -2.1204 -0.5489 0
M  V30 27 H 0.2612 -1.8681 -1.4842 0
M  V30 28 H -0.1843 1.8213 1.4841 0
M  V30 29 H -1.6271 2.074 0.5494 0
M  V30 30 H 0.027 -3.9223 -0.2073 0
M  V30 31 H -1.1374 -2.7535 0.4349 0
M  V30 32 H 0.3612 -3.0975 1.319 0
M  V30 33 H -0.0616 0.7882 -2.861 0
M  V30 34 H -2.9342 -0.4924 0.089 0
M  V30 35 H 0.0521 3.8732 0.2044 0
M  V30 36 H -0.2854 3.0473 -1.3205 0
M  V30 37 H 1.2138 2.7017 -0.438 0
M  V30 38 H -1.7109 0.3298 -4.6519 0
M  V30 39 H -4.569 -0.947 -1.6967 0
M  V30 40 H -4.9381 -0.9034 -3.93 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 6 7
M  V30 21 1 18 19
M  V30 22 1 1 21
M  V30 23 1 3 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 20 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448537

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

>  <DRUGBANK_ID>
DB00255

$$$$
DB00134
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.0592 -0.95 0.95 0
M  V30 2 C 0.2647 -1.1901 1.1583 0
M  V30 3 C 2.283 -1.7003 -0.6819 0
M  V30 4 C -0.6168 -0.4169 0.1774 0
M  V30 5 C -0.4242 1.1069 0.1443 0 CFG=2
M  V30 6 N -0.7274 1.7522 1.4357 0
M  V30 7 C -1.3526 1.6754 -0.9353 0
M  V30 8 O -2.5064 2.0504 -0.7876 0
M  V30 9 O -0.7886 1.6793 -2.1613 0
M  V30 10 H 0.0157 -0.9059 2.186 0
M  V30 11 H 0.0513 -2.2617 1.0777 0
M  V30 12 H 3.3518 -1.7531 -0.9057 0
M  V30 13 H 1.8024 -1.0945 -1.4539 0
M  V30 14 H 1.8758 -2.7145 -0.6975 0
M  V30 15 H -0.4738 -0.8219 -0.8327 0
M  V30 16 H -1.6651 -0.6397 0.4222 0
M  V30 17 H 0.6008 1.3778 -0.1291 0
M  V30 18 H -1.7119 1.6078 1.6643 0
M  V30 19 H -0.1713 1.3365 2.1794 0
M  V30 20 H -1.4796 2.0802 -2.7296 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 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 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 9 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6137

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

>  <DRUGBANK_ID>
DB00134

$$$$
DB00381
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.069 1.9894 -3.1845 0
M  V30 2 C -2.1101 2.4242 -1.5139 0
M  V30 3 C -1.5518 1.6195 -0.505 0
M  V30 4 C -2.7408 3.6327 -1.1936 0
M  V30 5 C -1.6623 2.0647 0.8311 0
M  V30 6 C -0.8529 0.2819 -0.7918 0 CFG=1
M  V30 7 C -2.83 4.0559 0.1311 0
M  V30 8 C -2.2921 3.2703 1.1439 0
M  V30 9 C 0.5891 0.2989 -0.2753 0
M  V30 10 C -1.6682 -0.8778 -0.2223 0
M  V30 11 C 1.0051 -0.5677 0.6771 0
M  V30 12 C 1.5193 1.3154 -0.8166 0
M  V30 13 C -1.1666 -1.7175 0.71 0
M  V30 14 C -3.0173 -1.041 -0.7949 0
M  V30 15 N 0.1232 -1.5222 1.1639 0
M  V30 16 C 2.4139 -0.6041 1.2464 0
M  V30 17 O 2.3961 1.8614 -0.1636 0
M  V30 18 O 1.2711 1.5174 -2.1326 0
M  V30 19 C -1.8892 -2.9117 1.2755 0
M  V30 20 O -3.2322 -1.1841 -1.9875 0
M  V30 21 O -3.9481 -0.9456 0.1874 0
M  V30 22 O 2.5986 -1.8489 1.9428 0
M  V30 23 C 2.1325 2.4793 -2.7528 0
M  V30 24 C -5.2919 -1.0189 -0.2869 0
M  V30 25 C 3.9025 -1.9221 2.5297 0
M  V30 26 C 1.7806 2.5595 -4.225 0
M  V30 27 C 4.0522 -3.2704 3.2447 0
M  V30 28 N 3.8714 -4.4026 2.3288 0
M  V30 29 H -3.17 4.251 -1.9786 0
M  V30 30 H -1.2568 1.4652 1.646 0
M  V30 31 H -0.7866 0.0982 -1.8702 0
M  V30 32 H -3.3219 4.995 0.3713 0
M  V30 33 H -2.363 3.5926 2.1801 0
M  V30 34 H 0.5289 -2.1838 1.829 0
M  V30 35 H 3.1594 -0.5432 0.4463 0
M  V30 36 H 2.5438 0.2196 1.9572 0
M  V30 37 H -2.7707 -3.1974 0.6952 0
M  V30 38 H -1.2271 -3.7848 1.2874 0
M  V30 39 H -2.2041 -2.7073 2.3039 0
M  V30 40 H 3.177 2.1671 -2.6418 0
M  V30 41 H 1.9883 3.4586 -2.2827 0
M  V30 42 H -5.9606 -0.9285 0.5736 0
M  V30 43 H -5.5012 -0.1942 -0.9756 0
M  V30 44 H -5.4765 -1.984 -0.7689 0
M  V30 45 H 4.0229 -1.109 3.2544 0
M  V30 46 H 4.6647 -1.8205 1.7484 0
M  V30 47 H 2.4339 3.2668 -4.7434 0
M  V30 48 H 1.8747 1.577 -4.6987 0
M  V30 49 H 0.7426 2.8798 -4.3574 0
M  V30 50 H 3.295 -3.353 4.0318 0
M  V30 51 H 5.0378 -3.3384 3.7156 0
M  V30 52 H 2.98 -4.2602 1.8465 0
M  V30 53 H 4.573 -4.3522 1.5909 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 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 25 27
M  V30 27 1 27 28
M  V30 28 1 7 8
M  V30 29 1 13 15
M  V30 30 1 4 29
M  V30 31 1 5 30
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 19 39
M  V30 41 1 23 40
M  V30 42 1 23 41
M  V30 43 1 24 42
M  V30 44 1 24 43
M  V30 45 1 24 44
M  V30 46 1 25 45
M  V30 47 1 25 46
M  V30 48 1 26 47
M  V30 49 1 26 48
M  V30 50 1 26 49
M  V30 51 1 27 50
M  V30 52 1 27 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=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2162

>  <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC

>  <DRUGBANK_ID>
DB00381

$$$$
DB00167
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 -2.0689 1.149 1.9922 0
M  V30 2 C -1.9273 0.3662 1.0641 0
M  V30 3 O -2.4501 -0.8733 1.1348 0
M  V30 4 C -1.2143 0.6529 -0.2662 0 CFG=1
M  V30 5 N -0.7887 2.0726 -0.3167 0
M  V30 6 C -0.0386 -0.3267 -0.5158 0 CFG=2
M  V30 7 C 1.095 -0.1776 0.5241 0
M  V30 8 C 0.4914 -0.1708 -1.9481 0
M  V30 9 C 2.1448 -1.2782 0.4356 0
M  V30 10 H -2.8788 -0.9018 2.016 0
M  V30 11 H -1.9705 0.5218 -1.0505 0
M  V30 12 H -1.6132 2.6548 -0.1518 0
M  V30 13 H -0.1957 2.2577 0.4953 0
M  V30 14 H -0.4337 -1.3481 -0.4304 0
M  V30 15 H 1.5951 0.7913 0.411 0
M  V30 16 H 0.6725 -0.2008 1.5355 0
M  V30 17 H -0.3284 -0.2162 -2.6731 0
M  V30 18 H 1.1879 -0.9758 -2.2016 0
M  V30 19 H 1.0136 0.7819 -2.084 0
M  V30 20 H 2.8624 -1.1774 1.2565 0
M  V30 21 H 1.6841 -2.2683 0.5094 0
M  V30 22 H 2.7071 -1.2243 -0.5008 0
M  V30 END ATOM
M  V30 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>
6306

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

>  <DRUGBANK_ID>
DB00167

$$$$
DB00268
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.627 -5.4971 2.353 0
M  V30 2 C 0.1003 -4.8347 1.4745 0
M  V30 3 N -1.0353 -5.1924 0.7604 0
M  V30 4 C 0.5594 -3.4681 0.9567 0
M  V30 5 C -1.3753 -4.219 -0.1645 0
M  V30 6 C -0.4649 -3.1634 -0.0995 0
M  V30 7 C -2.4398 -4.2331 -1.0386 0
M  V30 8 C -0.5942 -2.0597 -0.9325 0
M  V30 9 C -2.5883 -3.1301 -1.88 0
M  V30 10 C -1.6794 -2.0559 -1.8266 0
M  V30 11 C 0.3573 -0.8916 -0.8719 0
M  V30 12 C -0.1283 0.1861 0.1133 0
M  V30 13 N 0.8398 1.2771 0.3522 0
M  V30 14 C 0.3536 2.1401 1.446 0
M  V30 15 C 1.2289 2.0091 -0.8643 0
M  V30 16 C 1.3658 3.1959 1.9089 0
M  V30 17 C 0.1106 2.7713 -1.5874 0
M  V30 18 C 0.8692 3.9317 3.1457 0
M  V30 19 C 0.6425 3.482 -2.8243 0
M  V30 20 H -1.5293 -6.0573 0.9173 0
M  V30 21 H 0.5258 -2.7391 1.7701 0
M  V30 22 H 1.561 -3.5586 0.5292 0
M  V30 23 H -3.1379 -5.0609 -1.0763 0
M  V30 24 H -3.4155 -3.0967 -2.5855 0
M  V30 25 H -1.8294 -1.2105 -2.4965 0
M  V30 26 H 0.4597 -0.4789 -1.8826 0
M  V30 27 H 1.3556 -1.245 -0.5857 0
M  V30 28 H -1.0944 0.5877 -0.2187 0
M  V30 29 H -0.3241 -0.312 1.0727 0
M  V30 30 H 0.132 1.5046 2.3137 0
M  V30 31 H -0.5902 2.6272 1.1712 0
M  V30 32 H 1.6997 1.3112 -1.567 0
M  V30 33 H 2.0406 2.7054 -0.6219 0
M  V30 34 H 2.3264 2.7199 2.1377 0
M  V30 35 H 1.5421 3.9361 1.1211 0
M  V30 36 H -0.6854 2.0861 -1.8975 0
M  V30 37 H -0.338 3.5187 -0.9244 0
M  V30 38 H 1.5997 4.6849 3.4569 0
M  V30 39 H -0.0791 4.4403 2.9446 0
M  V30 40 H 0.7188 3.2401 3.9807 0
M  V30 41 H -0.1659 4.0205 -3.3286 0
M  V30 42 H 1.4182 4.2067 -2.5572 0
M  V30 43 H 1.0688 2.7666 -3.5347 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 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 5 6
M  V30 20 1 9 10
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 16 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 18 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 19 42
M  V30 44 1 19 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5095

>  <SMILES>
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1

>  <DRUGBANK_ID>
DB00268

$$$$
DB00821
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 Cl -2.1876 3.8105 -4.6226 0
M  V30 2 C -1.18 2.6035 -3.9178 0
M  V30 3 C -1.3438 2.2773 -2.5684 0
M  V30 4 C -0.2181 1.971 -4.7016 0
M  V30 5 C -0.5155 1.2885 -1.9982 0
M  V30 6 C 0.6138 0.9876 -4.1573 0
M  V30 7 C 0.4396 0.6704 -2.8048 0
M  V30 8 C -0.4062 0.7178 -0.6899 0
M  V30 9 N 1.1025 -0.2406 -2.0158 0
M  V30 10 C 0.6115 -0.2316 -0.7313 0
M  V30 11 C -1.0837 0.9226 0.5277 0
M  V30 12 C 0.9907 -0.9893 0.3848 0
M  V30 13 C -0.7194 0.1747 1.6548 0
M  V30 14 C 0.3101 -0.7755 1.597 0
M  V30 15 C 0.6993 -1.5843 2.8242 0 CFG=2
M  V30 16 C -0.4485 -2.4455 3.3178 0
M  V30 17 C 1.2228 -0.6945 3.9541 0
M  V30 18 O -1.2688 -2.1587 4.1756 0
M  V30 19 O -0.5176 -3.6363 2.6854 0
M  V30 20 H -2.0961 2.7753 -1.9649 0
M  V30 21 H -0.1073 2.2397 -5.7494 0
M  V30 22 H 1.3637 0.4937 -4.7669 0
M  V30 23 H 1.8503 -0.8377 -2.3364 0
M  V30 24 H -1.8848 1.6529 0.5964 0
M  V30 25 H 1.788 -1.7231 0.3103 0
M  V30 26 H -1.2608 0.3453 2.5847 0
M  V30 27 H 1.5192 -2.2692 2.5677 0
M  V30 28 H 0.4588 0.0 4.321 0
M  V30 29 H 1.5422 -1.3038 4.8071 0
M  V30 30 H 2.0813 -0.1016 3.6201 0
M  V30 31 H -1.3168 -4.0583 3.0648 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 6 7
M  V30 20 1 9 10
M  V30 21 1 13 14
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 6 22
M  V30 25 1 9 23
M  V30 26 1 11 24
M  V30 27 1 12 25
M  V30 28 1 13 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 19 31
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>
2581

>  <SMILES>
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

>  <DRUGBANK_ID>
DB00821

$$$$
DB00848
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.7888 -2.2963 1.0656 0
M  V30 2 C -1.3455 -1.6255 0.392 0
M  V30 3 C -1.9255 -2.6596 2.6489 0
M  V30 4 N -1.1797 -1.1339 -0.7951 0
M  V30 5 N -0.3301 -1.5726 1.2852 0
M  V30 6 C -0.6802 -1.7565 2.6661 0
M  V30 7 C 0.2618 -0.6629 -0.7434 0 CFG=2
M  V30 8 C 0.6992 -0.7264 0.7568 0
M  V30 9 C 0.4836 0.7122 -1.3347 0
M  V30 10 C -0.559 1.6431 -1.445 0
M  V30 11 C 1.7693 1.0899 -1.7542 0
M  V30 12 C -0.3241 2.9173 -1.9651 0
M  V30 13 C 2.003 2.3647 -2.2737 0
M  V30 14 C 0.9563 3.2781 -2.3782 0
M  V30 15 H -1.6322 -3.7143 2.6375 0
M  V30 16 H -2.5759 -2.4796 3.5089 0
M  V30 17 H 0.133 -2.2157 3.2365 0
M  V30 18 H -0.9213 -0.7915 3.1276 0
M  V30 19 H 0.8391 -1.394 -1.3263 0
M  V30 20 H 0.678 0.2592 1.2358 0
M  V30 21 H 1.6964 -1.1625 0.8684 0
M  V30 22 H -1.5672 1.3759 -1.1331 0
M  V30 23 H 2.5983 0.389 -1.686 0
M  V30 24 H -1.1445 3.6249 -2.0515 0
M  V30 25 H 3.0009 2.6438 -2.6015 0
M  V30 26 H 1.1362 4.2689 -2.7867 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 5 6
M  V30 15 1 7 8
M  V30 16 1 13 14
M  V30 17 1 3 15
M  V30 18 1 3 16
M  V30 19 1 6 17
M  V30 20 1 6 18
M  V30 21 1 7 19
M  V30 22 1 8 20
M  V30 23 1 8 21
M  V30 24 1 10 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 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>
26879

>  <SMILES>
C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00848

$$$$
DB00428
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0433 -2.7734 -2.6148 0
M  V30 2 N 3.2182 -2.1268 -1.9611 0
M  V30 3 N 2.3266 -1.2779 -2.8114 0
M  V30 4 C 1.3348 -0.4946 -2.2341 0
M  V30 5 C 2.5013 -1.307 -4.2515 0
M  V30 6 O 0.5487 0.1872 -2.8934 0
M  V30 7 N 1.2593 -0.5246 -0.8646 0
M  V30 8 C 0.297 0.2748 -0.097 0 CFG=1
M  V30 9 C -1.1908 -0.0158 -0.4251 0 CFG=2
M  V30 10 C 0.5211 0.0656 1.4083 0 CFG=1
M  V30 11 O -2.0714 0.7781 0.3757 0
M  V30 12 O -1.4991 -1.3909 -0.2295 0
M  V30 13 O 1.8642 0.4405 1.7637 0
M  V30 14 C -0.4715 0.9096 2.2157 0 CFG=1
M  V30 15 C -1.9029 0.5532 1.7874 0 CFG=1
M  V30 16 O -0.2412 0.6636 3.6079 0
M  V30 17 C -2.9531 1.4012 2.5126 0
M  V30 18 O -2.728 2.7899 2.2756 0
M  V30 19 H 3.5203 -0.992 -4.4961 0
M  V30 20 H 2.3305 -2.326 -4.612 0
M  V30 21 H 1.8007 -0.6373 -4.7575 0
M  V30 22 H 2.0334 -0.9103 -0.3389 0
M  V30 23 H 0.5125 1.3244 -0.3387 0
M  V30 24 H -1.4052 0.2328 -1.4682 0
M  V30 25 H 0.4261 -0.9946 1.6748 0
M  V30 26 H -2.1683 -1.6037 -0.9019 0
M  V30 27 H 1.8739 0.4378 2.7423 0
M  V30 28 H -0.2518 1.9689 2.0312 0
M  V30 29 H -2.1221 -0.4963 2.0215 0
M  V30 30 H -0.6548 1.402 4.0948 0
M  V30 31 H -3.9588 1.1649 2.149 0
M  V30 32 H -2.9287 1.2305 3.5928 0
M  V30 33 H -2.7868 2.904 1.3071 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 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 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 14 15
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 17 31
M  V30 32 1 17 32
M  V30 33 1 18 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 9 10 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
29327

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

>  <DRUGBANK_ID>
DB00428

$$$$
DB00184
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.8415 -1.0253 1.8147 0
M  V30 2 C -2.1629 -0.7787 0.67 0
M  V30 3 C -2.1666 -0.839 2.9688 0
M  V30 4 C -0.8388 -0.3504 0.6149 0
M  V30 5 C -0.8477 -0.4229 3.031 0
M  V30 6 C -0.177 -0.1798 1.8361 0
M  V30 7 C -0.1637 -0.1295 -0.7156 0 CFG=1
M  V30 8 N 0.7545 1.0264 -0.7322 0
M  V30 9 C 0.7232 -1.3216 -1.1122 0
M  V30 10 C 1.7238 0.749 -1.7916 0
M  V30 11 C 0.066 2.2948 -0.9383 0
M  V30 12 C 2.0503 -0.7104 -1.5445 0
M  V30 13 H -2.7402 -0.9444 -0.2358 0
M  V30 14 H -2.7323 -1.0408 3.8738 0
M  V30 15 H -0.3522 -0.2904 3.9859 0
M  V30 16 H 0.8601 0.1471 1.8552 0
M  V30 17 H -0.9268 -0.0014 -1.4972 0
M  V30 18 H 0.2679 -1.8584 -1.9533 0
M  V30 19 H 0.8841 -2.0473 -0.3068 0
M  V30 20 H 2.6145 1.3798 -1.712 0
M  V30 21 H 1.2864 0.8758 -2.7902 0
M  V30 22 H -0.6381 2.4931 -0.123 0
M  V30 23 H 0.7859 3.1207 -0.9409 0
M  V30 24 H -0.4871 2.3209 -1.884 0
M  V30 25 H 2.4626 -1.2023 -2.4305 0
M  V30 26 H 2.7824 -0.8047 -0.7328 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 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 1 5 6
M  V30 13 1 10 12
M  V30 14 1 2 13
M  V30 15 1 3 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 9 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 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>
89594

>  <SMILES>
CN1CCC[C@H]1C1=CN=CC=C1

>  <DRUGBANK_ID>
DB00184

$$$$
DB00818
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7099 -0.6215 -0.5438 0
M  V30 2 C -0.5202 -0.1075 -0.0981 0
M  V30 3 C -0.1115 -0.4684 1.1998 0
M  V30 4 C 0.2555 0.7369 -0.9192 0
M  V30 5 C 1.1312 -0.003 1.656 0
M  V30 6 C -0.9716 -1.3582 2.0874 0
M  V30 7 C 1.5002 1.1626 -0.4257 0
M  V30 8 C -0.2127 1.1766 -2.3004 0
M  V30 9 C 1.9333 0.7978 0.8479 0
M  V30 10 C -1.3161 -0.6769 3.416 0
M  V30 11 C -0.3003 -2.7131 2.3287 0
M  V30 12 C 0.3854 0.2698 -3.3777 0
M  V30 13 C 0.0815 2.6492 -2.6154 0
M  V30 14 H -1.6608 -0.7184 -1.507 0
M  V30 15 H 1.4909 -0.2704 2.6467 0
M  V30 16 H -1.9279 -1.5613 1.5914 0
M  V30 17 H 2.1546 1.7878 -1.0277 0
M  V30 18 H -1.305 1.0894 -2.3473 0
M  V30 19 H 2.8975 1.1424 1.2128 0
M  V30 20 H -0.4297 -0.5094 4.0369 0
M  V30 21 H -1.7941 0.294 3.2449 0
M  V30 22 H -2.0113 -1.295 3.9947 0
M  V30 23 H 0.638 -2.6125 2.8849 0
M  V30 24 H -0.959 -3.3719 2.9049 0
M  V30 25 H -0.0743 -3.2118 1.3797 0
M  V30 26 H 1.4786 0.3417 -3.4025 0
M  V30 27 H 0.1261 -0.7796 -3.2 0
M  V30 28 H 0.0078 0.5439 -4.3686 0
M  V30 29 H 1.1522 2.8431 -2.736 0
M  V30 30 H -0.4072 2.9421 -3.5514 0
M  V30 31 H -0.2962 3.3038 -1.8223 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 7 9
M  V30 14 1 1 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 31 1 13 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4943

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

>  <DRUGBANK_ID>
DB00818

$$$$
DB00713
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 S 0.0816 1.4707 1.7978 0
M  V30 2 C 1.2207 0.2398 2.6168 0
M  V30 3 C 1.3322 2.0426 0.5741 0 CFG=1
M  V30 4 C 2.6518 0.5465 2.1039 0 CFG=1
M  V30 5 C 1.0209 0.3508 4.1318 0
M  V30 6 C 0.7712 -1.1622 2.1668 0
M  V30 7 N 2.4686 1.1581 0.8002 0
M  V30 8 C 1.248 1.4615 -0.8653 0 CFG=1
M  V30 9 C 3.4737 1.4475 3.0296 0
M  V30 10 C 2.367 0.501 -0.3803 0
M  V30 11 N -0.0323 0.8099 -1.2519 0
M  V30 12 O 3.8848 1.1375 4.1384 0
M  V30 13 O 3.7255 2.6843 2.553 0
M  V30 14 O 2.8781 -0.5243 -0.763 0
M  V30 15 C -1.0666 1.536 -1.7945 0
M  V30 16 O -0.946 2.7423 -1.9983 0
M  V30 17 C -2.2983 0.823 -2.0829 0
M  V30 18 C -2.6412 -0.5656 -2.1041 0
M  V30 19 C -3.4875 1.4454 -2.4184 0
M  V30 20 N -3.9398 -0.7392 -2.3908 0
M  V30 21 C -1.8006 -1.727 -1.8586 0
M  V30 22 O -4.459 0.5175 -2.5971 0
M  V30 23 C -3.8963 2.8536 -2.5977 0
M  V30 24 C -2.0193 -2.5195 -0.725 0
M  V30 25 C -0.7478 -2.037 -2.7289 0
M  V30 26 C -1.178 -3.599 -0.4526 0
M  V30 27 C 0.0945 -3.1139 -2.4496 0
M  V30 28 C -0.1189 -3.8909 -1.3112 0
M  V30 29 H 1.5872 3.1042 0.6361 0
M  V30 30 H 3.2335 -0.3737 1.9698 0
M  V30 31 H 1.685 -0.3409 4.6622 0
M  V30 32 H -0.0048 0.093 4.4226 0
M  V30 33 H 1.2171 1.3619 4.5059 0
M  V30 34 H -0.2583 -1.3775 2.4771 0
M  V30 35 H 0.8219 -1.2932 1.0814 0
M  V30 36 H 1.4113 -1.9307 2.6156 0
M  V30 37 H 1.6107 2.1398 -1.6476 0
M  V30 38 H -0.1625 -0.1671 -1.0251 0
M  V30 39 H 4.2564 3.1136 3.2568 0
M  V30 40 H -4.9653 2.933 -2.8195 0
M  V30 41 H -3.6988 3.4301 -1.6887 0
M  V30 42 H -3.3462 3.3098 -3.4262 0
M  V30 43 H -2.8445 -2.299 -0.0502 0
M  V30 44 H -0.5737 -1.4437 -3.6242 0
M  V30 45 H -1.3502 -4.214 0.4271 0
M  V30 46 H 0.9178 -3.3491 -3.1202 0
M  V30 47 H 0.5376 -4.7313 -1.0983 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 4 7
M  V30 29 1 8 10
M  V30 30 1 20 22
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 5 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 8 37
M  V30 41 1 11 38
M  V30 42 1 13 39
M  V30 43 1 23 40
M  V30 44 1 23 41
M  V30 45 1 23 42
M  V30 46 1 24 43
M  V30 47 1 25 44
M  V30 48 1 26 45
M  V30 49 1 27 46
M  V30 50 1 28 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6196

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00713

$$$$
DB00147
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 1.7309 2.5185 -0.7865 0
M  V30 2 C 1.6153 1.6203 0.0416 0
M  V30 3 C 0.5126 0.6248 0.0067 0
M  V30 4 C 0.5555 -0.4373 0.9227 0
M  V30 5 C -0.5457 0.7204 -0.9116 0
M  V30 6 O 1.5965 -0.5085 1.8097 0
M  V30 7 C -0.4672 -1.3861 0.8967 0
M  V30 8 C -1.5041 -0.284 -0.8596 0
M  V30 9 C -0.7077 1.8251 -1.9132 0
M  V30 10 N -1.4907 -1.3148 0.0153 0
M  V30 11 C -0.5066 -2.5521 1.8394 0
M  V30 12 O 0.3219 1.7599 -2.886 0
M  V30 13 H 2.3563 1.5204 0.8516 0
M  V30 14 H 1.5344 -1.3179 2.3442 0
M  V30 15 H -2.3498 -0.2938 -1.5446 0
M  V30 16 H -1.6614 1.7359 -2.4447 0
M  V30 17 H -0.714 2.8081 -1.4287 0
M  V30 18 H -1.3975 -3.1651 1.6663 0
M  V30 19 H 0.3718 -3.1883 1.694 0
M  V30 20 H -0.537 -2.2026 2.8762 0
M  V30 21 H 1.098 2.1835 -2.4576 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 8 10
M  V30 13 1 2 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 9 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1050

>  <SMILES>
CC1=NC=C(CO)C(C=O)=C1O

>  <DRUGBANK_ID>
DB00147

$$$$
DB00119
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2306 1.6154 -0.692 0
M  V30 2 C 0.7542 0.527 -0.5529 0
M  V30 3 O 1.977 0.2517 -1.0146 0
M  V30 4 C 0.0827 -0.6546 0.1633 0
M  V30 5 O 0.6483 -1.734 0.2802 0
M  V30 6 C -1.2932 -0.3829 0.6962 0
M  V30 7 H 2.2875 1.0749 -1.4419 0
M  V30 8 H -1.6794 -1.2822 1.1844 0
M  V30 9 H -1.2527 0.4242 1.432 0
M  V30 10 H -1.9626 -0.1164 -0.1255 0
M  V30 END ATOM
M  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 3 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1060

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

>  <DRUGBANK_ID>
DB00119

$$$$
DB00485
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.0018 3.5027 0.4165 0
M  V30 2 C -2.8602 1.9523 1.1732 0
M  V30 3 C -2.9395 0.7515 0.447 0
M  V30 4 C -2.6491 1.9362 2.5568 0
M  V30 5 C -2.7921 -0.4623 1.1414 0
M  V30 6 C -3.1863 0.7631 -0.9897 0
M  V30 7 C -2.5162 0.7255 3.2328 0
M  V30 8 Cl -2.7933 -1.9936 0.3341 0
M  V30 9 C -2.5853 -0.4722 2.5254 0
M  V30 10 N -4.4185 0.4862 -1.4431 0
M  V30 11 C -2.3009 1.075 -2.0669 0
M  V30 12 O -4.3661 0.6303 -2.8108 0
M  V30 13 C -3.1129 0.9897 -3.1818 0
M  V30 14 C -0.9007 1.4449 -2.11 0
M  V30 15 C -2.8956 1.1964 -4.628 0
M  V30 16 O -0.4176 2.0625 -3.0543 0
M  V30 17 N -0.1303 1.0446 -1.0429 0
M  V30 18 C 1.3331 1.3234 -0.9984 0 CFG=2
M  V30 19 C 2.2508 0.1773 -1.5273 0
M  V30 20 C 2.0437 1.0556 0.3576 0 CFG=2
M  V30 21 O 2.3251 -0.5385 -2.4967 0
M  V30 22 N 2.9066 0.1144 -0.3405 0
M  V30 23 S 1.1325 0.0123 1.5741 0
M  V30 24 C 3.3245 -1.0968 0.336 0 CFG=2
M  V30 25 C 2.127 -1.5287 1.2143 0
M  V30 26 C 4.5902 -0.7803 1.1257 0
M  V30 27 C 2.5088 -2.1787 2.5485 0
M  V30 28 C 1.206 -2.4886 0.4423 0
M  V30 29 O 4.8708 0.2694 1.683 0
M  V30 30 O 5.4268 -1.8362 1.2093 0
M  V30 31 H -2.5902 2.8685 3.1151 0
M  V30 32 H -2.3524 0.7157 4.3082 0
M  V30 33 H -2.4683 -1.4139 3.0576 0
M  V30 34 H -3.7681 0.8836 -5.2102 0
M  V30 35 H -2.7097 2.254 -4.8386 0
M  V30 36 H -2.0353 0.6162 -4.9753 0
M  V30 37 H -0.528 0.4482 -0.3286 0
M  V30 38 H 1.5813 2.302 -1.4261 0
M  V30 39 H 2.5807 1.9063 0.7861 0
M  V30 40 H 3.5682 -1.8512 -0.4216 0
M  V30 41 H 3.1181 -3.0744 2.382 0
M  V30 42 H 1.6214 -2.4936 3.1109 0
M  V30 43 H 3.0786 -1.5023 3.1952 0
M  V30 44 H 0.3351 -2.7813 1.0405 0
M  V30 45 H 0.8362 -2.0554 -0.4928 0
M  V30 46 H 1.743 -3.4087 0.1837 0
M  V30 47 H 6.1943 -1.4992 1.7201 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 12 13
M  V30 32 1 20 22
M  V30 33 1 24 25
M  V30 34 1 4 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 15 34
M  V30 38 1 15 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 24 40
M  V30 44 1 27 41
M  V30 45 1 27 42
M  V30 46 1 27 43
M  V30 47 1 28 44
M  V30 48 1 28 45
M  V30 49 1 28 46
M  V30 50 1 30 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
18381

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O

>  <DRUGBANK_ID>
DB00485

$$$$
DB00172
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 -1.33 2.5048 0.4692 0
M  V30 2 C -0.2717 1.9788 0.1614 0
M  V30 3 O 0.8735 2.6982 0.198 0
M  V30 4 C -0.0721 0.5633 -0.3676 0 CFG=1
M  V30 5 N 1.1119 -0.082 0.2383 0
M  V30 6 C -1.2099 -0.39 -0.0178 0
M  V30 7 C 0.9331 -1.5049 -0.0118 0
M  V30 8 C -0.5346 -1.7194 0.3089 0
M  V30 9 H 0.5926 3.5596 0.5692 0
M  V30 10 H 0.0481 0.6244 -1.4565 0
M  V30 11 H 1.9634 0.2832 -0.186 0
M  V30 12 H -1.805 -0.0529 0.8385 0
M  V30 13 H -1.8914 -0.5025 -0.8685 0
M  V30 14 H 1.1415 -1.7415 -1.0617 0
M  V30 15 H 1.585 -2.1155 0.619 0
M  V30 16 H -0.9619 -2.5479 -0.2642 0
M  V30 17 H -0.6649 -1.9452 1.3743 0
M  V30 END ATOM
M  V30 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 8
M  V30 9 1 3 9
M  V30 10 1 4 10
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
145742

>  <SMILES>
OC(=O)[C@@H]1CCCN1

>  <DRUGBANK_ID>
DB00172

$$$$
DB00430
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 S -1.6373 -0.6546 2.0469 0
M  V30 2 C -2.2162 -1.0652 0.3801 0 CFG=1
M  V30 3 C -3.2487 0.0384 2.546 0
M  V30 4 N -2.5866 0.1743 -0.2653 0
M  V30 5 C -1.177 -1.2509 -0.7659 0 CFG=1
M  V30 6 C -3.8023 1.0541 1.5603 0
M  V30 7 C -3.4295 1.0971 0.2595 0
M  V30 8 C -1.8859 -0.0034 -1.4014 0
M  V30 9 N 0.2576 -1.0762 -0.4342 0
M  V30 10 C -4.7421 2.0651 2.184 0
M  V30 11 C -3.8965 2.1902 -0.6283 0
M  V30 12 O -1.8318 0.6133 -2.4382 0
M  V30 13 C 1.0307 -2.1276 0.0229 0
M  V30 14 S -6.4028 1.336 2.3213 0
M  V30 15 O -5.0383 2.3578 -1.0162 0
M  V30 16 O -2.8952 3.035 -0.9224 0
M  V30 17 O 0.54 -3.2459 0.1747 0
M  V30 18 C 2.4831 -1.732 0.4254 0 CFG=2
M  V30 19 C -7.265 2.6757 2.9822 0
M  V30 20 N 3.197 -1.0933 -0.679 0
M  V30 21 C 3.3105 -2.8887 0.9623 0
M  V30 22 N -6.7593 3.7339 3.5721 0
M  V30 23 N -8.6236 2.7892 2.9736 0
M  V30 24 C 3.0246 0.2146 -1.0322 0
M  V30 25 C 3.5313 -4.0488 0.1991 0
M  V30 26 C 3.9107 -2.7932 2.229 0
M  V30 27 N -7.8361 4.5103 3.9333 0
M  V30 28 N -8.9791 3.9401 3.5726 0
M  V30 29 C -9.6172 1.9034 2.4364 0
M  V30 30 O 2.1747 0.9233 -0.4954 0
M  V30 31 C 3.8971 0.7143 -2.1255 0
M  V30 32 C 4.3184 -5.0915 0.694 0
M  V30 33 C 4.6985 -3.8349 2.7225 0
M  V30 34 C 4.8958 -0.1151 -2.8603 0
M  V30 35 C 3.7977 1.9995 -2.5058 0
M  V30 36 C 4.8952 -4.9745 1.9535 0
M  V30 37 O 5.0628 -1.3067 -2.6065 0
M  V30 38 C 5.7016 0.5341 -3.932 0
M  V30 39 N 4.5566 2.5579 -3.503 0
M  V30 40 O 5.6707 -5.9674 2.4748 0
M  V30 41 C 5.4965 1.8343 -4.2048 0
M  V30 42 C 6.2706 2.5492 -5.2741 0
M  V30 43 H -3.0184 -1.8133 0.3556 0
M  V30 44 H -3.0849 0.5067 3.5221 0
M  V30 45 H -3.9649 -0.7785 2.6843 0
M  V30 46 H -1.3399 -2.1565 -1.3634 0
M  V30 47 H 0.6847 -0.1469 -0.4554 0
M  V30 48 H -4.3783 2.3532 3.177 0
M  V30 49 H -4.8021 2.989 1.6006 0
M  V30 50 H -3.281 3.6628 -1.5664 0
M  V30 51 H 2.3688 -0.9793 1.2179 0
M  V30 52 H 3.897 -1.645 -1.1764 0
M  V30 53 H 3.0796 -4.1517 -0.786 0
M  V30 54 H 3.7714 -1.9059 2.843 0
M  V30 55 H -10.6123 2.326 2.5997 0
M  V30 56 H -9.4416 1.7874 1.3642 0
M  V30 57 H -9.5413 0.9403 2.947 0
M  V30 58 H 4.4655 -5.978 0.0858 0
M  V30 59 H 5.1573 -3.7568 3.704 0
M  V30 60 H 3.0985 2.6908 -2.0407 0
M  V30 61 H 6.4225 -0.0853 -4.4484 0
M  V30 62 H 4.4154 3.5384 -3.7344 0
M  V30 63 H 5.6973 -6.7006 1.8386 0
M  V30 64 H 5.5906 2.9411 -6.0378 0
M  V30 65 H 6.9893 1.8898 -5.772 0
M  V30 66 H 6.828 3.3877 -4.8433 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 2 26 33
M  V30 33 1 31 34
M  V30 34 2 31 35
M  V30 35 2 32 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 2 38 41
M  V30 41 1 41 42
M  V30 42 1 5 8
M  V30 43 2 6 7
M  V30 44 2 27 28
M  V30 45 1 33 36
M  V30 46 1 39 41
M  V30 47 1 2 43
M  V30 48 1 3 44
M  V30 49 1 3 45
M  V30 50 1 5 46
M  V30 51 1 9 47
M  V30 52 1 10 48
M  V30 53 1 10 49
M  V30 54 1 16 50
M  V30 55 1 18 51
M  V30 56 1 20 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 29 55
M  V30 60 1 29 56
M  V30 61 1 29 57
M  V30 62 1 32 58
M  V30 63 1 33 59
M  V30 64 1 35 60
M  V30 65 1 38 61
M  V30 66 1 39 62
M  V30 67 1 40 63
M  V30 68 1 42 64
M  V30 69 1 42 65
M  V30 70 1 42 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
636405

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O

>  <DRUGBANK_ID>
DB00430

$$$$
DB00198
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0161 0.2344 -3.8343 0
M  V30 2 C -0.8369 1.2058 -3.1158 0
M  V30 3 O -0.6952 2.4891 -3.5304 0
M  V30 4 C -0.7335 1.1412 -1.6322 0
M  V30 5 C -0.761 2.6969 -4.9487 0
M  V30 6 C -0.567 -0.0686 -1.0659 0
M  V30 7 C -0.845 2.4065 -0.826 0
M  V30 8 C 0.6097 2.5041 -5.5696 0
M  V30 9 C -0.4274 -0.2874 0.4153 0 CFG=1
M  V30 10 C -1.1313 2.1419 0.6672 0 CFG=1
M  V30 11 O 0.6952 -1.152 0.63 0
M  V30 12 C -0.1717 1.0344 1.1933 0 CFG=1
M  V30 13 N -1.0818 3.3926 1.4465 0
M  V30 14 C 0.3768 -2.5493 0.6937 0
M  V30 15 N -0.3026 0.8348 2.6452 0
M  V30 16 C 1.6303 -3.3246 0.2589 0
M  V30 17 C -0.0407 -2.8927 2.1338 0
M  V30 18 C 0.428 1.5681 3.5497 0
M  V30 19 C 2.063 -2.9777 -1.161 0
M  V30 20 C -0.4832 -4.3354 2.3189 0
M  V30 21 O 1.2075 2.4607 3.23 0
M  V30 22 C 0.1506 1.2143 4.9848 0
M  V30 23 H -1.0942 3.7281 -5.1054 0
M  V30 24 H -1.508 2.0434 -5.4137 0
M  V30 25 H -0.517 -0.9576 -1.6918 0
M  V30 26 H 0.0902 2.9716 -0.9336 0
M  V30 27 H -1.6536 3.0329 -1.2246 0
M  V30 28 H 0.5834 2.7182 -6.6417 0
M  V30 29 H 1.3429 3.1646 -5.095 0
M  V30 30 H 0.9652 1.4789 -5.4265 0
M  V30 31 H -1.3486 -0.7537 0.7875 0
M  V30 32 H -2.1621 1.7733 0.7606 0
M  V30 33 H 0.8664 1.3511 1.0165 0
M  V30 34 H -1.1187 4.2096 0.84 0
M  V30 35 H -0.1787 3.4467 1.9361 0
M  V30 36 H -0.4408 -2.7817 -5.0E-4 0
M  V30 37 H -1.0052 0.1946 2.9877 0
M  V30 38 H 2.4629 -3.0954 0.9351 0
M  V30 39 H 1.4495 -4.4032 0.3082 0
M  V30 40 H 0.7826 -2.6667 2.823 0
M  V30 41 H -0.864 -2.2384 2.4431 0
M  V30 42 H 2.9312 -3.5798 -1.4471 0
M  V30 43 H 1.2588 -3.1808 -1.8753 0
M  V30 44 H 2.3442 -1.9236 -1.2481 0
M  V30 45 H 0.3475 -5.0332 2.1822 0
M  V30 46 H -1.2777 -4.5962 1.6129 0
M  V30 47 H -0.8704 -4.4811 3.3327 0
M  V30 48 H -0.7012 1.7995 5.341 0
M  V30 49 H 1.0305 1.4426 5.5925 0
M  V30 50 H -0.0743 0.1488 5.0873 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 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 2 18 21
M  V30 21 1 18 22
M  V30 22 1 10 12
M  V30 23 1 5 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 8 28
M  V30 29 1 8 29
M  V30 30 1 8 30
M  V30 31 1 9 31
M  V30 32 1 10 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 16 38
M  V30 39 1 16 39
M  V30 40 1 17 40
M  V30 41 1 17 41
M  V30 42 1 19 42
M  V30 43 1 19 43
M  V30 44 1 19 44
M  V30 45 1 20 45
M  V30 46 1 20 46
M  V30 47 1 20 47
M  V30 48 1 22 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65028

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

>  <DRUGBANK_ID>
DB00198

$$$$
DB00816
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.7993 2.6436 3.1886 0
M  V30 2 C 2.7033 1.9189 2.0363 0
M  V30 3 C 3.6016 2.2055 1.0159 0
M  V30 4 C 1.7363 0.9258 1.8875 0
M  V30 5 C 3.5274 1.4792 -0.166 0
M  V30 6 C 1.6613 0.1882 0.6951 0
M  V30 7 O 4.3827 1.718 -1.2015 0
M  V30 8 C 2.5718 0.4804 -0.3338 0
M  V30 9 C 0.6125 -0.8823 0.4836 0 CFG=1
M  V30 10 O 0.1443 -1.3855 1.7414 0
M  V30 11 C -0.589 -0.3505 -0.3354 0
M  V30 12 N -1.6929 -1.3331 -0.3544 0
M  V30 13 C -2.6738 -1.0583 -1.4152 0
M  V30 14 C -3.4648 0.2284 -1.171 0
M  V30 15 C -3.6303 -2.2505 -1.4851 0
M  V30 16 H 2.1497 2.2946 3.822 0
M  V30 17 H 4.3411 2.9852 1.1606 0
M  V30 18 H 1.0371 0.7122 2.6918 0
M  V30 19 H 4.9995 2.419 -0.9321 0
M  V30 20 H 2.5429 -0.0694 -1.2717 0
M  V30 21 H 1.0742 -1.7318 -0.0359 0
M  V30 22 H -0.454 -2.1143 1.4929 0
M  V30 23 H -0.9556 0.5807 0.1137 0
M  V30 24 H -0.2507 -0.1212 -1.3533 0
M  V30 25 H -2.1698 -1.2875 0.5487 0
M  V30 26 H -2.1605 -0.9891 -2.3822 0
M  V30 27 H -2.8176 1.1106 -1.206 0
M  V30 28 H -3.9664 0.2123 -0.1969 0
M  V30 29 H -4.2339 0.3594 -1.9402 0
M  V30 30 H -4.1867 -2.3777 -0.5493 0
M  V30 31 H -3.0853 -3.18 -1.6845 0
M  V30 32 H -4.3581 -2.1153 -2.2927 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 6 8
M  V30 16 1 1 16
M  V30 17 1 3 17
M  V30 18 1 4 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 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4086

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

>  <DRUGBANK_ID>
DB00816

$$$$
DB00753
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.7741 -2.3236 1.1183 0
M  V30 2 C -0.418 -0.6322 0.6162 0 CFG=2
M  V30 3 O -0.8634 -0.518 -0.7378 0
M  V30 4 C 1.0692 -0.3095 0.8477 0
M  V30 5 C -0.7203 0.7942 -1.2409 0
M  V30 6 F 1.4401 -0.5068 2.1324 0
M  V30 7 F 1.8779 -1.0534 0.0597 0
M  V30 8 F 1.3328 0.9893 0.5595 0
M  V30 9 F -1.6099 0.9377 -2.2484 0
M  V30 10 F -1.0704 1.6733 -0.275 0
M  V30 11 H -1.0406 -0.0047 1.2621 0
M  V30 12 H 0.29 0.9949 -1.6079 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 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 2 11
M  V30 11 1 5 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>
3763

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

>  <DRUGBANK_ID>
DB00753

$$$$
DB00730
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.4703 -1.4884 1.4057 0
M  V30 2 C 4.5444 -0.0872 0.4207 0
M  V30 3 C 2.7578 -1.4663 1.2687 0
M  V30 4 N 3.3932 0.3872 0.0037 0
M  V30 5 C 2.3618 -0.3992 0.4865 0
M  V30 6 C 0.8613 -0.0778 0.153 0
M  V30 7 N 0.4599 0.9337 -0.5904 0
M  V30 8 N -0.212 -0.8104 0.5947 0
M  V30 9 C -0.9086 0.8495 -0.6278 0
M  V30 10 C -1.3596 -0.2388 0.1094 0
M  V30 11 C -1.8416 1.6718 -1.2751 0
M  V30 12 C -2.7097 -0.568 0.2465 0
M  V30 13 C -3.2035 1.3659 -1.1554 0
M  V30 14 C -3.6266 0.2643 -0.4067 0
M  V30 15 H 5.4872 0.376 0.1602 0
M  V30 16 H 2.16 -2.2191 1.7585 0
M  V30 17 H -0.165 -1.6305 1.1778 0
M  V30 18 H -1.5043 2.5245 -1.8538 0
M  V30 19 H -3.0404 -1.4222 0.8268 0
M  V30 20 H -3.9375 1.9959 -1.6526 0
M  V30 21 H -4.6908 0.0494 -0.3303 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 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 4 5
M  V30 15 2 9 10
M  V30 16 1 13 14
M  V30 17 1 2 15
M  V30 18 1 3 16
M  V30 19 1 8 17
M  V30 20 1 11 18
M  V30 21 1 12 19
M  V30 22 1 13 20
M  V30 23 1 14 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5430

>  <SMILES>
N1C2=CC=CC=C2N=C1C1=CSC=N1

>  <DRUGBANK_ID>
DB00730

$$$$
DB00123
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 -2.4456 -1.3751 -2.5986 0
M  V30 2 C -1.8108 -1.4123 -1.5552 0
M  V30 3 O -2.2921 -2.0839 -0.4881 0
M  V30 4 C -0.4801 -0.7086 -1.2622 0 CFG=1
M  V30 5 N 0.3038 -0.6025 -2.5072 0
M  V30 6 C -0.7817 0.6609 -0.6356 0
M  V30 7 C 0.4388 1.4793 -0.196 0
M  V30 8 C 1.3945 0.7807 0.7764 0
M  V30 9 C 0.7284 0.3695 2.0893 0
M  V30 10 N 1.7184 -0.1986 2.9963 0
M  V30 11 H -3.1235 -2.4809 -0.8239 0
M  V30 12 H 0.0824 -1.3446 -0.5708 0
M  V30 13 H -0.288 -0.1921 -3.2331 0
M  V30 14 H 1.0922 0.027 -2.3804 0
M  V30 15 H -1.447 0.5249 0.2269 0
M  V30 16 H -1.3595 1.2667 -1.3476 0
M  V30 17 H 0.0788 2.4062 0.2689 0
M  V30 18 H 1.0072 1.792 -1.0799 0
M  V30 19 H 1.8475 -0.0925 0.2923 0
M  V30 20 H 2.2194 1.4727 0.9918 0
M  V30 21 H -0.0557 -0.373 1.9113 0
M  V30 22 H 0.2652 1.2401 2.5655 0
M  V30 23 H 1.257 -0.5098 3.8504 0
M  V30 24 H 2.1332 -1.0307 2.578 0
M  V30 END ATOM
M  V30 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 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 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 23 1 10 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>
5962

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

>  <DRUGBANK_ID>
DB00123

$$$$
DB00863
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 -2.1328 2.0537 -1.1054 0
M  V30 2 C -0.9466 1.3342 -2.2898 0
M  V30 3 C -1.3772 3.7001 -0.8344 0
M  V30 4 C -1.148 -0.1336 -2.3708 0
M  V30 5 C 0.0604 3.7033 -0.2913 0
M  V30 6 O -0.302 -0.8974 -1.623 0
M  V30 7 C -2.0356 -0.9426 -3.0493 0
M  V30 8 N 0.2531 2.6941 0.7321 0
M  V30 9 C -0.6727 -2.1987 -1.7907 0
M  V30 10 C -1.7291 -2.274 -2.6754 0
M  V30 11 C 1.3496 2.4395 1.5331 0
M  V30 12 C 0.1051 -3.2216 -1.0311 0
M  V30 13 N 1.3938 1.2049 2.1426 0
M  V30 14 C 2.2992 3.3861 1.6883 0
M  V30 15 N -0.1394 -3.1747 0.4242 0
M  V30 16 C 0.5719 0.0416 1.8968 0
M  V30 17 N 3.4779 3.218 2.5019 0 CHG=1
M  V30 18 C 0.8232 -4.0297 1.1191 0
M  V30 19 C -1.5048 -3.5834 0.7579 0
M  V30 20 O 3.6595 2.1648 3.1294 0
M  V30 21 O 4.2557 4.183 2.512 0 CHG=-1
M  V30 22 H 0.081 1.5378 -1.9789 0
M  V30 23 H -1.1041 1.7934 -3.2705 0
M  V30 24 H -1.4301 4.2763 -1.7639 0
M  V30 25 H -2.0241 4.2075 -0.1097 0
M  V30 26 H 0.7675 3.5306 -1.1101 0
M  V30 27 H 0.271 4.702 0.1082 0
M  V30 28 H -2.8204 -0.609 -3.7136 0
M  V30 29 H -0.4503 1.958 0.7503 0
M  V30 30 H -2.2259 -3.1781 -2.9972 0
M  V30 31 H -0.1077 -4.222 -1.4298 0
M  V30 32 H 1.1671 -3.024 -1.2282 0
M  V30 33 H 2.1955 1.0465 2.7595 0
M  V30 34 H 2.2989 4.3638 1.2373 0
M  V30 35 H 0.6178 -0.2447 0.8432 0
M  V30 36 H -0.4686 0.2296 2.1779 0
M  V30 37 H 0.9348 -0.8005 2.4937 0
M  V30 38 H 1.8481 -3.6953 0.9234 0
M  V30 39 H 0.738 -5.0798 0.8171 0
M  V30 40 H 0.6793 -3.9695 2.2038 0
M  V30 41 H -1.7301 -4.5975 0.4089 0
M  V30 42 H -2.2425 -2.8965 0.3301 0
M  V30 43 H -1.6585 -3.5536 1.8428 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 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 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 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 9 10
M  V30 22 1 2 22
M  V30 23 1 2 23
M  V30 24 1 3 24
M  V30 25 1 3 25
M  V30 26 1 5 26
M  V30 27 1 5 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 10 30
M  V30 31 1 12 31
M  V30 32 1 12 32
M  V30 33 1 13 33
M  V30 34 1 14 34
M  V30 35 1 16 35
M  V30 36 1 16 36
M  V30 37 1 16 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 19 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5039

>  <SMILES>
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O

>  <DRUGBANK_ID>
DB00863

$$$$
DB00301
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.9004 -1.9882 0.5795 0
M  V30 2 C -2.8323 -0.4014 1.2637 0
M  V30 3 C -2.9237 0.7564 0.4788 0
M  V30 4 C -2.6234 -0.3037 2.6455 0
M  V30 5 C -2.7856 1.9991 1.1063 0
M  V30 6 C -3.1612 0.7125 -0.9551 0
M  V30 7 C -2.4976 0.9463 3.2535 0
M  V30 8 F -2.8394 3.1305 0.3873 0
M  V30 9 C -2.5744 2.101 2.4797 0
M  V30 10 N -4.3759 0.3738 -1.4136 0
M  V30 11 C -2.2797 1.0367 -2.0314 0
M  V30 12 O -4.3169 0.494 -2.784 0
M  V30 13 C -3.0761 0.8985 -3.1515 0
M  V30 14 C -0.8919 1.4499 -2.0652 0
M  V30 15 C -2.8518 1.0847 -4.5992 0
M  V30 16 O -0.4231 2.0949 -2.9981 0
M  V30 17 N -0.1161 1.0454 -1.0037 0
M  V30 18 C 1.3427 1.3427 -0.9489 0 CFG=2
M  V30 19 C 2.2747 0.2212 -1.5058 0
M  V30 20 C 2.0518 1.045 0.4022 0 CFG=2
M  V30 21 O 2.3617 -0.4639 -2.4963 0
M  V30 22 N 2.9213 0.1253 -0.3162 0
M  V30 23 S 1.1405 -0.0316 1.5905 0
M  V30 24 C 3.3353 -1.105 0.3281 0 CFG=2
M  V30 25 C 2.132 -1.5629 1.185 0
M  V30 26 C 4.5953 -0.8107 1.1355 0
M  V30 27 C 2.5054 -2.2582 2.4987 0
M  V30 28 C 1.2118 -2.4939 0.377 0
M  V30 29 O 4.8718 0.2229 1.7242 0
M  V30 30 O 5.4317 -1.8686 1.1952 0
M  V30 31 H -2.5483 -1.2025 3.2542 0
M  V30 32 H -2.3325 1.0172 4.3263 0
M  V30 33 H -2.4729 3.082 2.9354 0
M  V30 34 H -3.7038 0.7233 -5.1837 0
M  V30 35 H -2.7083 2.1447 -4.8298 0
M  V30 36 H -1.9638 0.5347 -4.9256 0
M  V30 37 H -0.5071 0.4297 -0.3014 0
M  V30 38 H 1.5792 2.3354 -1.3496 0
M  V30 39 H 2.5836 1.8875 0.8531 0
M  V30 40 H 3.5848 -1.8372 -0.4492 0
M  V30 41 H 3.1135 -3.1493 2.3053 0
M  V30 42 H 1.6143 -2.5897 3.0457 0
M  V30 43 H 3.0735 -1.6053 3.1707 0
M  V30 44 H 0.3351 -2.8011 0.9595 0
M  V30 45 H 0.85 -2.0299 -0.5465 0
M  V30 46 H 1.7466 -3.4078 0.0931 0
M  V30 47 H 6.1952 -1.5462 1.7211 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 12 13
M  V30 32 1 20 22
M  V30 33 1 24 25
M  V30 34 1 4 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 15 34
M  V30 38 1 15 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 20 39
M  V30 43 1 24 40
M  V30 44 1 27 41
M  V30 45 1 27 42
M  V30 46 1 27 43
M  V30 47 1 28 44
M  V30 48 1 28 45
M  V30 49 1 28 46
M  V30 50 1 30 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
21319

>  <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C(O)=O

>  <DRUGBANK_ID>
DB00301

$$$$
DB00564
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 -0.0796 2.3926 2.233 0
M  V30 2 C 0.2421 2.0942 1.084 0
M  V30 3 N 0.1773 0.8229 0.5297 0
M  V30 4 N 0.6894 3.0907 0.2685 0
M  V30 5 C -0.4083 -0.2525 1.2521 0
M  V30 6 C 0.6835 0.4711 -0.7493 0
M  V30 7 C -1.5507 -0.9177 0.7649 0
M  V30 8 C 0.1585 -0.6408 2.4757 0
M  V30 9 C -0.1697 0.0302 -1.7779 0
M  V30 10 C 2.0647 0.5785 -0.9809 0
M  V30 11 C -2.2294 -0.5363 -0.4849 0
M  V30 12 C -2.11 -1.9535 1.5296 0
M  V30 13 C -0.4017 -1.6812 3.2163 0
M  V30 14 C -1.6228 -0.1137 -1.6051 0
M  V30 15 C 0.3788 -0.2498 -3.0386 0
M  V30 16 C 2.5957 0.2802 -2.2348 0
M  V30 17 C -1.5351 -2.3369 2.7436 0
M  V30 18 C 1.7522 -0.1277 -3.2645 0
M  V30 19 H 0.7269 4.0222 0.6558 0
M  V30 20 H 0.8433 2.9574 -0.7182 0
M  V30 21 H 1.033 -0.1222 2.8611 0
M  V30 22 H 2.7293 0.894 -0.1797 0
M  V30 23 H -3.3126 -0.6333 -0.4813 0
M  V30 24 H -2.9987 -2.4759 1.1824 0
M  V30 25 H 0.0411 -1.9705 4.1656 0
M  V30 26 H -2.2328 0.1145 -2.4757 0
M  V30 27 H -0.2593 -0.5834 -3.8543 0
M  V30 28 H 3.6658 0.3639 -2.4066 0
M  V30 29 H -1.9777 -3.143 3.3232 0
M  V30 30 H 2.1631 -0.3614 -4.2437 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 12 17
M  V30 17 2 15 18
M  V30 18 2 11 14
M  V30 19 1 13 17
M  V30 20 1 16 18
M  V30 21 1 4 19
M  V30 22 1 4 20
M  V30 23 1 8 21
M  V30 24 1 10 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2554

>  <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

>  <DRUGBANK_ID>
DB00564

$$$$
DB00861
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 F 2.4214 -0.6452 0.5645 0
M  V30 2 C 2.0167 -0.9236 -0.6845 0
M  V30 3 C 0.6616 -0.7839 -1.0354 0
M  V30 4 C 2.9736 -1.3577 -1.5973 0
M  V30 5 C -0.3479 -0.3239 -0.0646 0
M  V30 6 C 0.2974 -1.099 -2.3581 0
M  V30 7 C 2.5798 -1.6602 -2.8908 0
M  V30 8 C -0.1536 0.8509 0.6849 0
M  V30 9 C -1.5383 -1.0444 0.1358 0
M  V30 10 C 1.2522 -1.5351 -3.2815 0
M  V30 11 F 3.4912 -2.0781 -3.7782 0
M  V30 12 C -1.1162 1.2947 1.6061 0
M  V30 13 C -2.5013 -0.6102 1.0504 0
M  V30 14 C -2.2908 0.554 1.7817 0
M  V30 15 C -0.9117 2.5307 2.3927 0
M  V30 16 O -3.286 0.9051 2.6546 0
M  V30 17 O -1.7024 2.9574 3.2181 0
M  V30 18 O 0.2379 3.1674 2.1188 0
M  V30 19 H 4.0103 -1.4589 -1.299 0
M  V30 20 H -0.7364 -0.9944 -2.6831 0
M  V30 21 H 0.7603 1.4262 0.5449 0
M  V30 22 H -1.7226 -1.9663 -0.4128 0
M  V30 23 H 0.9675 -1.7743 -4.3017 0
M  V30 24 H -3.4137 -1.1832 1.195 0
M  V30 25 H -3.0239 1.7287 3.1208 0
M  V30 26 H 0.2378 3.9501 2.7089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 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 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 7 10
M  V30 19 1 13 14
M  V30 20 1 4 19
M  V30 21 1 6 20
M  V30 22 1 8 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 13 24
M  V30 26 1 16 25
M  V30 27 1 18 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3059

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

>  <DRUGBANK_ID>
DB00861

$$$$
DB00145
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7487 0.3743 -1.423 0
M  V30 2 C -0.6149 0.5104 -0.2165 0
M  V30 3 O -1.402 1.3616 0.4701 0
M  V30 4 C 0.392 -0.2033 0.6739 0
M  V30 5 N 1.2346 -1.1251 -0.1111 0
M  V30 6 H -1.9921 1.7458 -0.212 0
M  V30 7 H 1.0309 0.5424 1.1555 0
M  V30 8 H -0.1485 -0.7734 1.4347 0
M  V30 9 H 1.6797 -0.5882 -0.8587 0
M  V30 10 H 0.6181 -1.7726 -0.6073 0
M  V30 END ATOM
M  V30 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
750

>  <SMILES>
NCC(O)=O

>  <DRUGBANK_ID>
DB00145

$$$$
DB00160
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 -2.1194 0.2269 -0.1512 0
M  V30 2 C -1.0802 -0.065 0.418 0
M  V30 3 O -1.1024 -0.9269 1.4617 0
M  V30 4 C 0.321 0.4818 0.1134 0 CFG=1
M  V30 5 N 1.3749 -0.4232 0.6283 0
M  V30 6 C 0.5085 0.6718 -1.3852 0
M  V30 7 H -2.0506 -1.1627 1.5461 0
M  V30 8 H 0.4127 1.444 0.6287 0
M  V30 9 H 1.1238 -0.654 1.5943 0
M  V30 10 H 1.3105 -1.3134 0.1334 0
M  V30 11 H 0.3786 -0.2708 -1.9292 0
M  V30 12 H -0.2269 1.3808 -1.7813 0
M  V30 13 H 1.5055 1.0647 -1.6124 0
M  V30 END ATOM
M  V30 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>
5950

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

>  <DRUGBANK_ID>
DB00160

$$$$
DB00825
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 -0.3113 -1.9471 1.4016 0
M  V30 2 C 0.1537 -1.1651 0.3026 0 CFG=1
M  V30 3 C -0.6747 0.1401 0.1885 0 CFG=2
M  V30 4 C 1.645 -0.9147 0.5467 0
M  V30 5 C -2.1621 -0.1083 -0.2469 0
M  V30 6 C 0.0089 1.1239 -0.7883 0
M  V30 7 C 2.2584 0.0257 -0.4861 0 CFG=1
M  V30 8 C -2.966 1.1994 -0.3238 0
M  V30 9 C -2.9238 -1.0769 0.6651 0
M  V30 10 C 1.4896 1.345 -0.4967 0
M  V30 11 C 3.7382 0.2637 -0.1919 0
M  V30 12 H 0.1857 -2.7828 1.4003 0
M  V30 13 H 0.0251 -1.7578 -0.6111 0
M  V30 14 H -0.7003 0.6074 1.1836 0
M  V30 15 H 2.1768 -1.875 0.5438 0
M  V30 16 H 1.7837 -0.5095 1.5588 0
M  V30 17 H -2.1565 -0.5475 -1.2535 0
M  V30 18 H -0.4802 2.1028 -0.7463 0
M  V30 19 H -0.1013 0.7551 -1.8162 0
M  V30 20 H 2.1802 -0.4389 -1.4777 0
M  V30 21 H -4.0212 1.0004 -0.5421 0
M  V30 22 H -2.6031 1.8499 -1.1247 0
M  V30 23 H -2.9153 1.7503 0.6212 0
M  V30 24 H -2.5616 -2.1021 0.5487 0
M  V30 25 H -3.9897 -1.1012 0.4117 0
M  V30 26 H -2.8366 -0.7852 1.7169 0
M  V30 27 H 1.9085 2.0163 -1.2559 0
M  V30 28 H 1.5966 1.8539 0.4698 0
M  V30 29 H 4.1825 0.9219 -0.9459 0
M  V30 30 H 3.8808 0.7287 0.7895 0
M  V30 31 H 4.2926 -0.6804 -0.203 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 7 11
M  V30 11 1 7 10
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 4 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 8 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 10 28
M  V30 29 1 11 29
M  V30 30 1 11 30
M  V30 31 1 11 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 3 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
16666

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

>  <DRUGBANK_ID>
DB00825

$$$$
DB00499
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 F 0.9624 -0.2405 -4.7387 0
M  V30 2 C 1.5812 0.5338 -3.812 0
M  V30 3 F 0.9781 1.7556 -3.8972 0
M  V30 4 F 2.8545 0.7357 -4.2408 0
M  V30 5 C 1.5081 -0.0404 -2.4219 0
M  V30 6 C 2.3652 -1.0583 -1.981 0
M  V30 7 C 0.5504 0.4511 -1.5106 0
M  V30 8 N 3.352 -1.6503 -2.8744 0 CHG=1
M  V30 9 C 2.3001 -1.5517 -0.6724 0
M  V30 10 C 0.4593 -0.044 -0.2005 0
M  V30 11 O 2.9452 -2.0575 -3.968 0
M  V30 12 O 4.5163 -1.7177 -2.4624 0 CHG=-1
M  V30 13 C 1.3483 -1.0383 0.2126 0
M  V30 14 N -0.522 0.5234 0.6361 0
M  V30 15 C -0.9622 0.0345 1.858 0
M  V30 16 O -0.5739 -0.9952 2.3984 0
M  V30 17 C -2.0391 0.9235 2.4856 0
M  V30 18 C -2.21 0.6161 3.9716 0
M  V30 19 C -3.3637 0.7422 1.7471 0
M  V30 20 H -0.1339 1.2339 -1.8393 0
M  V30 21 H 2.977 -2.3338 -0.3315 0
M  V30 22 H 1.3295 -1.4344 1.2249 0
M  V30 23 H -0.9807 1.3582 0.2916 0
M  V30 24 H -1.7162 1.9679 2.3889 0
M  V30 25 H -1.2593 0.7299 4.5038 0
M  V30 26 H -2.5592 -0.4099 4.132 0
M  V30 27 H -2.9363 1.2964 4.4286 0
M  V30 28 H -4.1461 1.3676 2.1897 0
M  V30 29 H -3.2732 1.0187 0.6914 0
M  V30 30 H -3.6971 -0.3009 1.7846 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 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 10 13
M  V30 20 1 7 20
M  V30 21 1 9 21
M  V30 22 1 13 22
M  V30 23 1 14 23
M  V30 24 1 17 24
M  V30 25 1 18 25
M  V30 26 1 18 26
M  V30 27 1 18 27
M  V30 28 1 19 28
M  V30 29 1 19 29
M  V30 30 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3397

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

>  <DRUGBANK_ID>
DB00499

$$$$
DB00129
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3628 2.3628 -1.3714 0
M  V30 2 C -1.182 2.0579 -1.4475 0
M  V30 3 O -0.5326 2.1391 -2.6274 0
M  V30 4 C -0.3007 1.5099 -0.3194 0 CFG=1
M  V30 5 N -0.7375 2.0856 0.9672 0
M  V30 6 C -0.3767 -0.0233 -0.3379 0
M  V30 7 C 0.6336 -0.6934 0.5986 0
M  V30 8 C 0.5818 -2.215 0.4644 0
M  V30 9 N 1.5351 -2.8313 1.378 0
M  V30 10 H -1.2063 2.5112 -3.2345 0
M  V30 11 H 0.7265 1.8464 -0.4996 0
M  V30 12 H -1.7464 1.9487 1.0615 0
M  V30 13 H -0.3029 1.594 1.7444 0
M  V30 14 H -0.1984 -0.3778 -1.3618 0
M  V30 15 H -1.3926 -0.3506 -0.079 0
M  V30 16 H 1.6431 -0.3342 0.3623 0
M  V30 17 H 0.4257 -0.4162 1.6386 0
M  V30 18 H 0.8156 -2.515 -0.5627 0
M  V30 19 H -0.424 -2.5793 0.6986 0
M  V30 20 H 1.5154 -3.8433 1.2566 0
M  V30 21 H 2.4818 -2.5359 1.1418 0
M  V30 END ATOM
M  V30 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 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 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 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>
6262

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

>  <DRUGBANK_ID>
DB00129

$$$$
DB00442
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 2.1447 3.8948 -3.3377 0
M  V30 2 C 2.3042 2.9455 -2.5782 0
M  V30 3 N 3.5713 2.4349 -2.2742 0
M  V30 4 C 1.1804 2.2635 -1.923 0
M  V30 5 C 3.6917 1.4254 -1.4624 0
M  V30 6 N -0.1739 2.5064 -1.9898 0
M  V30 7 C 1.4247 1.2048 -1.087 0
M  V30 8 N 2.6658 0.7631 -0.8347 0
M  V30 9 N 4.9162 0.939 -1.1726 0
M  V30 10 C -0.7198 1.6 -1.202 0
M  V30 11 N 0.2194 0.7712 -0.63 0
M  V30 12 C -0.0364 -0.3153 0.2981 0 CFG=2
M  V30 13 C -1.1508 -1.2668 -0.1048 0
M  V30 14 C -0.4596 0.1821 1.6837 0
M  V30 15 C -1.335 -1.796 -1.3244 0
M  V30 16 C -2.009 -1.5901 1.1065 0 CFG=1
M  V30 17 C -1.1893 -1.0149 2.2788 0 CFG=1
M  V30 18 C -3.3978 -0.948 1.0183 0
M  V30 19 O -0.2066 -1.9592 2.7116 0
M  V30 20 O -4.1782 -1.3254 2.1476 0
M  V30 21 H 2.8834 -0.0124 -0.2256 0
M  V30 22 H 5.7089 1.3939 -1.6098 0
M  V30 23 H 5.0939 0.1753 -0.5417 0
M  V30 24 H -1.781 1.4984 -1.013 0
M  V30 25 H 0.8857 -0.9027 0.3914 0
M  V30 26 H 0.4149 0.4761 2.2746 0
M  V30 27 H -1.1317 1.0464 1.6182 0
M  V30 28 H -0.6791 -1.5538 -2.1574 0
M  V30 29 H -2.1432 -2.493 -1.5275 0
M  V30 30 H -2.1061 -2.6764 1.2267 0
M  V30 31 H -1.7917 -0.732 3.1476 0
M  V30 32 H -3.338 0.1453 1.003 0
M  V30 33 H -3.9309 -1.2617 0.114 0
M  V30 34 H -0.6799 -2.6638 3.1903 0
M  V30 35 H -4.5456 -2.2091 1.9686 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 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 7 8
M  V30 21 1 10 11
M  V30 22 1 16 17
M  V30 23 1 8 21
M  V30 24 1 9 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 14 27
M  V30 30 1 15 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=(3 12 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
153941

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C

>  <DRUGBANK_ID>
DB00442

$$$$
DB00551
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5993 -0.2996 1.499 0
M  V30 2 C 0.0916 -0.0668 0.4052 0
M  V30 3 N 0.84 0.1796 -0.7151 0
M  V30 4 C -1.3902 -0.0255 0.1698 0
M  V30 5 O 2.2422 0.1552 -0.5598 0
M  V30 6 H 0.4738 0.3767 -1.6391 0
M  V30 7 H -1.6685 -0.781 -0.57 0
M  V30 8 H -1.9183 -0.2306 1.1049 0
M  V30 9 H -1.6797 0.9643 -0.1935 0
M  V30 10 H 2.3423 -0.0503 0.396 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1990

>  <SMILES>
CC(=O)NO

>  <DRUGBANK_ID>
DB00551

$$$$
DB00705
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 4.572 -6.4213 -2.8054 0
M  V30 2 O 3.8972 -7.6913 -2.6564 0
M  V30 3 O 5.7789 -6.3037 -3.597 0
M  V30 4 N 3.5101 -5.2746 -3.4313 0
M  V30 5 C 4.9328 -5.7729 -1.1841 0
M  V30 6 C 2.2948 -4.981 -2.7465 0
M  V30 7 C 2.079 -3.6661 -2.3136 0
M  V30 8 C 1.3418 -5.9697 -2.5106 0
M  V30 9 C 0.892 -3.3559 -1.6209 0
M  V30 10 C 0.1598 -5.6845 -1.8182 0
M  V30 11 C -0.0329 -4.3691 -1.3854 0
M  V30 12 C 0.3655 -2.1688 -1.0407 0
M  V30 13 N -1.0704 -3.8093 -0.6791 0
M  V30 14 C -0.8776 -2.4557 -0.5019 0
M  V30 15 C -1.8327 -1.6515 0.2307 0
M  V30 16 O -2.488 -2.1572 1.1426 0
M  V30 17 N -2.0033 -0.3159 -0.1053 0
M  V30 18 C -2.7493 0.5315 0.832 0
M  V30 19 C -1.632 0.3274 -1.3698 0
M  V30 20 C -2.8002 2.0182 0.4292 0
M  V30 21 C -0.8826 1.6556 -1.1457 0
M  V30 22 N -1.4863 2.4503 -0.0648 0
M  V30 23 C -1.3041 3.8378 -0.1269 0
M  V30 24 N -1.3504 4.4328 -1.3423 0
M  V30 25 C -1.0964 4.5676 1.0798 0
M  V30 26 C -1.2382 5.7756 -1.3868 0
M  V30 27 N -1.0111 3.8893 2.2911 0
M  V30 28 C -1.0119 5.9571 0.9751 0
M  V30 29 C -1.0796 6.5731 -0.2705 0
M  V30 30 C -0.734 4.4635 3.5938 0
M  V30 31 C 0.7692 4.6537 3.7739 0
M  V30 32 C -1.2808 3.5189 4.6646 0
M  V30 33 H 4.001 -4.4946 -3.8668 0
M  V30 34 H 5.3065 -4.7523 -1.2851 0
M  V30 35 H 4.0319 -5.8066 -0.5695 0
M  V30 36 H 5.7039 -6.4047 -0.7375 0
M  V30 37 H 2.8109 -2.8869 -2.4978 0
M  V30 38 H 1.4995 -6.9838 -2.8725 0
M  V30 39 H -0.5748 -6.4616 -1.6311 0
M  V30 40 H 0.8574 -1.2054 -1.011 0
M  V30 41 H -1.8771 -4.3098 -0.3289 0
M  V30 42 H -3.7665 0.135 0.9307 0
M  V30 43 H -2.2647 0.4316 1.8115 0
M  V30 44 H -2.5758 0.5281 -1.8941 0
M  V30 45 H -1.068 -0.3288 -2.0323 0
M  V30 46 H -3.1429 2.6009 1.2921 0
M  V30 47 H -3.5462 2.1597 -0.3639 0
M  V30 48 H 0.1545 1.4401 -0.8627 0
M  V30 49 H -0.857 2.1861 -2.1045 0
M  V30 50 H -1.2873 6.2098 -2.381 0
M  V30 51 H -0.8901 2.8851 2.1691 0
M  V30 52 H -0.875 6.5789 1.8525 0
M  V30 53 H -1.0027 7.6502 -0.365 0
M  V30 54 H -1.2485 5.4233 3.7151 0
M  V30 55 H 0.9939 5.0595 4.7658 0
M  V30 56 H 1.3066 3.7049 3.6647 0
M  V30 57 H 1.1736 5.3473 3.0295 0
M  V30 58 H -0.807 2.5323 4.6091 0
M  V30 59 H -2.3596 3.3739 4.539 0
M  V30 60 H -1.1081 3.9239 5.6672 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 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 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 10 11
M  V30 33 1 13 14
M  V30 34 1 21 22
M  V30 35 1 28 29
M  V30 36 1 4 33
M  V30 37 1 5 34
M  V30 38 1 5 35
M  V30 39 1 5 36
M  V30 40 1 7 37
M  V30 41 1 8 38
M  V30 42 1 10 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 18 42
M  V30 46 1 18 43
M  V30 47 1 19 44
M  V30 48 1 19 45
M  V30 49 1 20 46
M  V30 50 1 20 47
M  V30 51 1 21 48
M  V30 52 1 21 49
M  V30 53 1 26 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 58 1 31 55
M  V30 59 1 31 56
M  V30 60 1 31 57
M  V30 61 1 32 58
M  V30 62 1 32 59
M  V30 63 1 32 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5625

>  <SMILES>
CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2

>  <DRUGBANK_ID>
DB00705

$$$$
DB00165
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 -1.0154 -2.1881 0.2342 0
M  V30 2 C -0.0879 -1.1801 0.2243 0
M  V30 3 C -0.4198 0.1242 -0.1813 0
M  V30 4 C 1.2167 -1.4809 0.6227 0
M  V30 5 C 0.6039 1.0978 -0.1575 0
M  V30 6 C -1.826 0.5229 -0.567 0
M  V30 7 N 2.2056 -0.5562 0.6334 0
M  V30 8 C 1.586 -2.8683 1.058 0
M  V30 9 C 1.8774 0.6942 0.2473 0
M  V30 10 C 0.411 2.5254 -0.5909 0
M  V30 11 O -2.6367 -0.6117 -0.8884 0
M  V30 12 O -0.7038 3.1041 0.0722 0
M  V30 13 H -1.817 -1.833 -0.2099 0
M  V30 14 H -2.3037 1.0445 0.2682 0
M  V30 15 H -1.8145 1.1627 -1.4546 0
M  V30 16 H 2.6432 -2.9188 1.3388 0
M  V30 17 H 0.9917 -3.1655 1.9277 0
M  V30 18 H 1.4189 -3.5799 0.2435 0
M  V30 19 H 2.709 1.3945 0.2766 0
M  V30 20 H 1.2918 3.1318 -0.353 0
M  V30 21 H 0.2477 2.5687 -1.6728 0
M  V30 22 H -3.5034 -0.2485 -1.1483 0
M  V30 23 H -0.6711 4.0599 -0.1051 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 7 9
M  V30 13 1 1 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 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1054

>  <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

>  <DRUGBANK_ID>
DB00165

$$$$
DB00265
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 -1.0892 0.8557 -2.4911 0
M  V30 2 C -0.5215 0.7484 -1.4032 0
M  V30 3 N -1.139 0.1832 -0.2895 0
M  V30 4 C 0.8801 1.2449 -1.2391 0
M  V30 5 C -0.5056 -0.0126 0.9612 0
M  V30 6 C -2.5461 -0.2116 -0.3849 0
M  V30 7 C 1.5814 1.671 -2.3022 0
M  V30 8 C 0.3543 -1.1001 1.1979 0
M  V30 9 C -0.7578 0.9234 1.9747 0
M  V30 10 C -2.7241 -1.6119 -0.9517 0
M  V30 11 C 2.9791 2.1891 -2.2239 0
M  V30 12 C 0.9321 -1.2313 2.4722 0
M  V30 13 C 0.6406 -2.164 0.1754 0
M  V30 14 C -0.1645 0.7833 3.2279 0
M  V30 15 C 0.679 -0.2949 3.4767 0
M  V30 16 H 1.3167 1.2693 -0.25 0
M  V30 17 H -3.0666 0.503 -1.0336 0
M  V30 18 H -3.0204 -0.1473 0.6017 0
M  V30 19 H 1.1293 1.65 -3.2927 0
M  V30 20 H -1.4169 1.7679 1.7872 0
M  V30 21 H -2.2962 -2.3643 -0.2829 0
M  V30 22 H -2.2388 -1.7125 -1.9276 0
M  V30 23 H -3.7882 -1.8379 -1.0733 0
M  V30 24 H 3.0166 3.218 -2.5948 0
M  V30 25 H 3.6393 1.5752 -2.8441 0
M  V30 26 H 3.3672 2.1808 -1.2004 0
M  V30 27 H 1.5873 -2.0729 2.6903 0
M  V30 28 H 0.4982 -1.8114 -0.849 0
M  V30 29 H -0.0122 -3.0261 0.343 0
M  V30 30 H 1.6824 -2.495 0.2503 0
M  V30 31 H -0.3633 1.5124 4.0092 0
M  V30 32 H 1.1386 -0.4115 4.4552 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 12 15
M  V30 15 1 14 15
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 15 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2883

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

>  <DRUGBANK_ID>
DB00265

$$$$
DB00227
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3369 1.9852 2.9392 0
M  V30 2 C 3.4602 1.7922 1.7324 0
M  V30 3 O 2.3983 1.8905 0.9028 0
M  V30 4 C 4.7518 1.2749 1.1547 0
M  V30 5 C 2.5835 2.2081 -0.4891 0 CFG=1
M  V30 6 C 4.9648 1.5832 -0.3133 0 CFG=1
M  V30 7 C 3.6898 1.3661 -1.1059 0
M  V30 8 C 1.2269 2.0448 -1.1962 0
M  V30 9 O 5.4017 2.9295 -0.4863 0
M  V30 10 C 0.7119 0.5965 -1.2366 0
M  V30 11 C -0.7949 0.4784 -1.572 0 CFG=2
M  V30 12 C -1.2967 -1.0012 -1.581 0 CFG=2
M  V30 13 C -1.1922 1.1919 -2.8997 0 CFG=2
M  V30 14 C -2.7991 -1.0655 -1.8512 0
M  V30 15 C -0.9012 -1.8065 -0.3147 0 CFG=1
M  V30 16 C -2.6458 0.9571 -3.2241 0
M  V30 17 C -0.3516 0.7916 -4.1175 0
M  V30 18 C -3.3641 -0.0593 -2.7294 0
M  V30 19 C -3.5914 -2.0098 -1.3129 0
M  V30 20 O -1.2529 -1.0767 0.878 0
M  V30 21 C -1.5819 -3.1819 -0.3093 0
M  V30 22 C -3.1148 -3.1061 -0.3974 0 CFG=1
M  V30 23 C -0.4943 -1.3275 1.982 0
M  V30 24 C -3.772 -2.9616 0.9779 0
M  V30 25 O 0.4974 -2.0446 2.002 0
M  V30 26 C -1.0662 -0.6064 3.1909 0 CFG=2
M  V30 27 C -0.2706 0.6674 3.4947 0
M  V30 28 C -1.0453 -1.5609 4.3854 0
M  V30 29 C -0.5956 1.7989 2.5303 0
M  V30 30 H 5.5718 1.7003 1.7446 0
M  V30 31 H 4.7423 0.1888 1.3036 0
M  V30 32 H 2.8441 3.2732 -0.5379 0
M  V30 33 H 5.7563 0.9405 -0.715 0
M  V30 34 H 3.4379 0.3003 -1.0694 0
M  V30 35 H 3.833 1.6528 -2.1538 0
M  V30 36 H 1.3082 2.4415 -2.2138 0
M  V30 37 H 0.4908 2.661 -0.6643 0
M  V30 38 H 6.2786 3.0192 -0.0711 0
M  V30 39 H 1.2978 0.0115 -1.9546 0
M  V30 40 H 0.8936 0.149 -0.2548 0
M  V30 41 H -1.3344 0.9982 -0.7647 0
M  V30 42 H -0.8157 -1.5118 -2.4284 0
M  V30 43 H -1.0714 2.2724 -2.7477 0
M  V30 44 H 0.1839 -1.9664 -0.3468 0
M  V30 45 H -3.1263 1.6674 -3.8932 0
M  V30 46 H -0.4251 -0.2793 -4.3329 0
M  V30 47 H 0.7054 1.0344 -3.9796 0
M  V30 48 H -0.6867 1.3291 -5.0126 0
M  V30 49 H -4.4152 -0.1416 -2.9975 0
M  V30 50 H -4.658 -2.0138 -1.5326 0
M  V30 51 H -1.2901 -3.7494 0.5823 0
M  V30 52 H -1.2113 -3.7495 -1.1737 0
M  V30 53 H -3.4598 -4.0611 -0.8157 0
M  V30 54 H -4.8608 -3.0603 0.8971 0
M  V30 55 H -3.568 -1.9894 1.4363 0
M  V30 56 H -3.422 -3.7416 1.6624 0
M  V30 57 H -2.1166 -0.3584 2.9926 0
M  V30 58 H -0.4972 1.0133 4.5106 0
M  V30 59 H 0.8061 0.4634 3.4579 0
M  V30 60 H -1.5327 -1.1063 5.2544 0
M  V30 61 H -0.0209 -1.8247 4.6708 0
M  V30 62 H -1.5739 -2.4912 4.1496 0
M  V30 63 H -0.0164 2.6917 2.7865 0
M  V30 64 H -0.3556 1.526 1.5009 0
M  V30 65 H -1.6578 2.06 2.5765 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 6 7
M  V30 30 2 16 18
M  V30 31 1 21 22
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 5 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 8 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 12 42
M  V30 45 1 13 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 17 46
M  V30 49 1 17 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 19 50
M  V30 53 1 21 51
M  V30 54 1 21 52
M  V30 55 1 22 53
M  V30 56 1 24 54
M  V30 57 1 24 55
M  V30 58 1 24 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 27 59
M  V30 62 1 28 60
M  V30 63 1 28 61
M  V30 64 1 28 62
M  V30 65 1 29 63
M  V30 66 1 29 64
M  V30 67 1 29 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 5 6 11 12 13 15 22 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
53232

>  <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC

>  <DRUGBANK_ID>
DB00227

$$$$
DB00706
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 S 4.9387 -0.318 2.6263 0
M  V30 2 O 3.7065 -0.8644 3.1539 0
M  V30 3 O 6.0875 -1.1562 2.376 0
M  V30 4 N 5.403 0.8326 3.7597 0
M  V30 5 C 4.57 0.6467 1.1909 0
M  V30 6 C 5.5699 1.3951 0.5568 0
M  V30 7 C 3.2591 0.6203 0.6888 0
M  V30 8 O 6.8214 1.3862 1.1083 0
M  V30 9 C 5.226 2.1319 -0.5818 0
M  V30 10 C 2.923 1.3579 -0.4519 0
M  V30 11 C 7.8937 1.8693 0.3085 0
M  V30 12 C 3.9185 2.1112 -1.0819 0
M  V30 13 C 1.5104 1.3384 -0.9939 0
M  V30 14 C 0.4826 2.0691 -0.0952 0 CFG=2
M  V30 15 N -0.8918 1.9286 -0.6197 0
M  V30 16 C 0.7944 3.5712 -0.0193 0
M  V30 17 C -1.4642 0.6025 -0.3414 0
M  V30 18 C -2.8965 0.4861 -0.8829 0
M  V30 19 O -3.4004 -0.7993 -0.5231 0
M  V30 20 C -4.6747 -1.1234 -0.9184 0
M  V30 21 C -5.1345 -2.3998 -0.5322 0
M  V30 22 C -5.5132 -0.2801 -1.656 0
M  V30 23 O -4.2463 -3.1663 0.1791 0
M  V30 24 C -6.4182 -2.8106 -0.9058 0
M  V30 25 C -6.7959 -0.6983 -2.0141 0
M  V30 26 C -4.7089 -4.3432 0.8352 0
M  V30 27 C -7.2464 -1.9606 -1.6417 0
M  V30 28 C -4.5071 -5.5611 -0.0488 0
M  V30 29 H 6.3953 0.7219 3.9666 0
M  V30 30 H 4.7882 0.7874 4.5708 0
M  V30 31 H 2.4975 0.0192 1.1834 0
M  V30 32 H 5.9525 2.7462 -1.1043 0
M  V30 33 H 7.9258 1.3673 -0.6642 0
M  V30 34 H 8.8278 1.6426 0.8313 0
M  V30 35 H 7.8336 2.956 0.1921 0
M  V30 36 H 3.6838 2.6959 -1.9697 0
M  V30 37 H 1.2355 0.2848 -1.1231 0
M  V30 38 H 1.4939 1.7724 -2.0027 0
M  V30 39 H 0.5234 1.6768 0.929 0
M  V30 40 H -1.4882 2.6286 -0.1758 0
M  V30 41 H 0.0545 4.0962 0.596 0
M  V30 42 H 0.7946 4.0318 -1.0136 0
M  V30 43 H 1.7721 3.7515 0.4386 0
M  V30 44 H -0.8641 -0.1935 -0.7948 0
M  V30 45 H -1.4762 0.4109 0.7388 0
M  V30 46 H -3.5211 1.2689 -0.435 0
M  V30 47 H -2.8807 0.5954 -1.9742 0
M  V30 48 H -5.1974 0.7086 -1.9705 0
M  V30 49 H -6.8015 -3.7924 -0.652 0
M  V30 50 H -7.441 -0.0386 -2.589 0
M  V30 51 H -5.7402 -4.2528 1.194 0
M  V30 52 H -4.0902 -4.4617 1.7321 0
M  V30 53 H -8.2424 -2.2886 -1.9284 0
M  V30 54 H -4.8024 -6.4736 0.4767 0
M  V30 55 H -5.0884 -5.4864 -0.9724 0
M  V30 56 H -3.4561 -5.6497 -0.3433 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 1 10 12
M  V30 29 1 25 27
M  V30 30 1 4 29
M  V30 31 1 4 30
M  V30 32 1 7 31
M  V30 33 1 9 32
M  V30 34 1 11 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 13 38
M  V30 40 1 14 39
M  V30 41 1 15 40
M  V30 42 1 16 41
M  V30 43 1 16 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 22 48
M  V30 50 1 24 49
M  V30 51 1 25 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 57 1 28 56
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>
129211

>  <SMILES>
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00706

$$$$
DB00692
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 -1.6606 -2.9273 3.0065 0 CHG=-1
M  V30 2 C -0.8956 -1.9476 2.7325 0
M  V30 3 C -1.1254 -1.1199 1.6251 0
M  V30 4 C 0.2588 -1.633 3.4651 0
M  V30 5 C -0.1663 -0.2337 1.0975 0
M  V30 6 C 1.1532 -0.6273 3.0767 0
M  V30 7 N -0.2323 0.2096 -0.2525 0
M  V30 8 C 0.9557 0.0518 1.8788 0
M  V30 9 C 0.0281 1.5246 -0.6946 0
M  V30 10 C -0.8576 -0.7334 -1.2216 0
M  V30 11 C -0.239 2.6213 0.1422 0
M  V30 12 C 0.5696 1.8027 -1.9582 0
M  V30 13 C -0.5583 -2.1758 -0.8971 0
M  V30 14 C 0.0087 3.9366 -0.266 0
M  V30 15 C 0.8217 3.1177 -2.3722 0
M  V30 16 N 0.6489 -2.599 -0.5608 0 CHG=1
M  V30 17 N -1.4923 -3.1107 -0.8313 0
M  V30 18 C 0.552 4.1948 -1.525 0
M  V30 19 C 0.536 -3.9292 0.0594 0
M  V30 20 C -0.9295 -4.3131 -0.1913 0
M  V30 21 C 0.7898 5.6042 -1.9783 0
M  V30 22 H -2.0699 -1.2652 1.1038 0
M  V30 23 H 0.4687 -2.1993 4.373 0
M  V30 24 H 2.0246 -0.4208 3.6901 0
M  V30 25 H 1.7073 0.757 1.5381 0
M  V30 26 H -1.943 -0.5703 -1.2278 0
M  V30 27 H -0.5084 -0.5713 -2.2461 0
M  V30 28 H -0.6709 2.4608 1.1292 0
M  V30 29 H 0.8447 1.005 -2.6403 0
M  V30 30 H -0.2287 4.7532 0.4125 0
M  V30 31 H 1.2422 3.2922 -3.3602 0
M  V30 32 H 1.3839 -1.9129 -0.4265 0
M  V30 33 H -2.4746 -2.8905 -0.9309 0
M  V30 34 H 1.228 -4.6193 -0.4303 0
M  V30 35 H 0.7754 -3.8613 1.1231 0
M  V30 36 H -1.4738 -4.5466 0.7248 0
M  V30 37 H -1.0105 -5.1527 -0.8874 0
M  V30 38 H 1.036 6.2514 -1.1298 0
M  V30 39 H -0.1051 5.9943 -2.4729 0
M  V30 40 H 1.6308 5.6528 -2.678 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 6 8
M  V30 22 1 15 18
M  V30 23 1 19 20
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 8 25
M  V30 28 1 10 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 19 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4920903

>  <SMILES>
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1

>  <DRUGBANK_ID>
DB00692

$$$$
DB00143
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9666 -2.5372 -1.7438 0
M  V30 2 C 3.5086 -0.8211 -2.1671 0
M  V30 3 C 2.6608 -0.1686 -1.0712 0 CFG=2
M  V30 4 N 1.3483 -0.8133 -0.9286 0
M  V30 5 C 2.4081 1.3131 -1.4114 0
M  V30 6 C 0.6336 -0.742 0.2458 0
M  V30 7 O 2.5687 1.785 -2.5335 0
M  V30 8 N 1.9255 2.0501 -0.3513 0
M  V30 9 O 1.0602 -0.16 1.2391 0
M  V30 10 C -0.7107 -1.4346 0.1744 0
M  V30 11 C 1.4563 3.4115 -0.5139 0
M  V30 12 C -1.5605 -1.1607 1.415 0
M  V30 13 C -0.002 3.4179 -0.949 0
M  V30 14 C -2.8928 -1.9164 1.4038 0 CFG=2
M  V30 15 O -0.8074 2.5039 -0.8508 0
M  V30 16 O -0.3906 4.6173 -1.4312 0
M  V30 17 N -3.6967 -1.5396 0.2174 0
M  V30 18 C -3.6859 -1.6233 2.6842 0
M  V30 19 O -4.7822 -1.0869 2.7499 0
M  V30 20 O -3.0703 -2.0561 3.8015 0
M  V30 21 H 2.7271 -2.956 -1.4475 0
M  V30 22 H 2.9644 -0.8473 -3.1178 0
M  V30 23 H 4.4326 -0.2564 -2.3303 0
M  V30 24 H 3.1884 -0.2058 -0.1094 0
M  V30 25 H 0.8789 -1.144 -1.7637 0
M  V30 26 H 1.6817 1.5493 0.5052 0
M  V30 27 H -0.5296 -2.5106 0.069 0
M  V30 28 H -1.2246 -1.0859 -0.7286 0
M  V30 29 H 2.0632 3.9182 -1.2701 0
M  V30 30 H 1.5444 3.9191 0.45 0
M  V30 31 H -0.9913 -1.4433 2.3103 0
M  V30 32 H -1.7394 -0.0805 1.5078 0
M  V30 33 H -2.7228 -2.9981 1.3611 0
M  V30 34 H -1.3316 4.4829 -1.6707 0
M  V30 35 H -4.6157 -1.9809 0.3059 0
M  V30 36 H -3.9014 -0.5383 0.2777 0
M  V30 37 H -3.6843 -1.8115 4.5257 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 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 18 19
M  V30 19 1 18 20
M  V30 20 1 1 21
M  V30 21 1 2 22
M  V30 22 1 2 23
M  V30 23 1 3 24
M  V30 24 1 4 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 14 33
M  V30 33 1 16 34
M  V30 34 1 17 35
M  V30 35 1 17 36
M  V30 36 1 20 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
124886

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

>  <DRUGBANK_ID>
DB00143

$$$$
DB00876
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.1217 3.9302 4.4927 0
M  V30 2 C 1.6275 2.4297 3.8289 0
M  V30 3 C 1.318 3.3658 6.0931 0
M  V30 4 C 1.9278 1.5187 4.8251 0
M  V30 5 C 1.6669 2.2629 2.3292 0
M  V30 6 C 1.7518 2.0607 6.1312 0
M  V30 7 C 2.6224 1.2144 1.8037 0
M  V30 8 C 4.0428 1.648 1.8002 0
M  V30 9 C 2.3029 0.0035 1.303 0
M  V30 10 O 4.4399 2.7839 1.9868 0
M  V30 11 O 4.9164 0.6516 1.5728 0
M  V30 12 C 0.9782 -0.4971 1.2523 0
M  V30 13 N 0.4351 -1.0133 0.0883 0
M  V30 14 C -0.0229 -0.641 2.1905 0
M  V30 15 C -0.8512 -1.4396 0.3802 0
M  V30 16 C 1.0789 -1.1186 -1.2184 0
M  V30 17 N -1.1354 -1.2151 1.6469 0
M  V30 18 C -1.7815 -2.0458 -0.6286 0
M  V30 19 C 0.52 -0.1475 -2.2331 0
M  V30 20 C -3.0055 -2.6998 0.0199 0
M  V30 21 C 0.0807 -0.6152 -3.4818 0
M  V30 22 C 0.4676 1.2305 -1.973 0
M  V30 23 C -4.0111 -3.2432 -0.9982 0
M  V30 24 C -0.4217 0.2706 -4.4398 0
M  V30 25 C -0.034 2.1174 -2.9298 0
M  V30 26 C -3.4716 -4.3951 -1.8317 0
M  V30 27 C -0.4826 1.6411 -4.1659 0
M  V30 28 C -1.0062 2.6193 -5.1497 0
M  V30 29 O -1.0739 3.824 -4.9914 0
M  V30 30 O -1.4218 2.0409 -6.2905 0
M  V30 31 H 1.1033 4.0176 6.9289 0
M  V30 32 H 2.2598 0.5052 4.6338 0
M  V30 33 H 0.6435 2.0613 1.9896 0
M  V30 34 H 1.9193 3.2239 1.8589 0
M  V30 35 H 1.9328 1.5196 7.0518 0
M  V30 36 H 3.0862 -0.6479 0.9204 0
M  V30 37 H 5.7875 1.0984 1.6316 0
M  V30 38 H 0.0016 -0.367 3.2374 0
M  V30 39 H 2.1546 -0.9494 -1.1165 0
M  V30 40 H 0.9572 -2.1581 -1.5443 0
M  V30 41 H -1.238 -2.796 -1.2117 0
M  V30 42 H -2.1157 -1.2608 -1.3166 0
M  V30 43 H -3.5245 -1.963 0.6468 0
M  V30 44 H -2.6863 -3.5084 0.6899 0
M  V30 45 H 0.1208 -1.6763 -3.722 0
M  V30 46 H 0.8098 1.6306 -1.0205 0
M  V30 47 H -4.8986 -3.5918 -0.4564 0
M  V30 48 H -4.3425 -2.4364 -1.6623 0
M  V30 49 H -0.7614 -0.1182 -5.3971 0
M  V30 50 H -0.0741 3.1822 -2.7052 0
M  V30 51 H -4.266 -4.8051 -2.4637 0
M  V30 52 H -2.6614 -4.0692 -2.4904 0
M  V30 53 H -3.0971 -5.2012 -1.1929 0
M  V30 54 H -1.7387 2.795 -6.8312 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 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 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 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 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 4 6
M  V30 31 2 15 17
M  V30 32 1 25 27
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 9 36
M  V30 39 1 11 37
M  V30 40 1 14 38
M  V30 41 1 16 39
M  V30 42 1 16 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 20 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 23 48
M  V30 51 1 24 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 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5281037

>  <SMILES>
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

>  <DRUGBANK_ID>
DB00876

$$$$
DB00235
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0797 -3.9134 -1.9153 0
M  V30 2 C 0.1426 -2.8077 -1.3899 0
M  V30 3 N -0.9659 -2.223 -0.824 0
M  V30 4 C 1.3998 -2.0193 -1.3212 0
M  V30 5 C -0.9905 -0.9843 -0.2113 0
M  V30 6 C 2.592 -2.5461 -1.8799 0
M  V30 7 C 1.3688 -0.8157 -0.7241 0
M  V30 8 C 0.1503 -0.2597 -0.1444 0
M  V30 9 C -2.3377 -0.5789 0.327 0
M  V30 10 N 3.5988 -2.9227 -2.3183 0
M  V30 11 C 0.172 1.0668 0.4994 0
M  V30 12 C -0.0712 2.2189 -0.2497 0
M  V30 13 C 0.461 1.1862 1.8596 0
M  V30 14 C -0.0273 3.4414 0.3984 0
M  V30 15 C 0.4813 2.4544 2.4145 0
M  V30 16 N 0.2413 3.5832 1.7138 0
M  V30 17 H -1.8149 -2.7753 -0.8801 0
M  V30 18 H 2.2703 -0.2098 -0.6549 0
M  V30 19 H -2.6799 -1.3076 1.07 0
M  V30 20 H -3.0723 -0.5463 -0.4849 0
M  V30 21 H -2.3406 0.4024 0.8082 0
M  V30 22 H -0.2915 2.1719 -1.3107 0
M  V30 23 H 0.6642 0.3178 2.4768 0
M  V30 24 H -0.2117 4.3677 -0.1385 0
M  V30 25 H 0.6984 2.6018 3.4688 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 3 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 7 8
M  V30 17 1 15 16
M  V30 18 1 3 17
M  V30 19 1 7 18
M  V30 20 1 9 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4197

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

>  <DRUGBANK_ID>
DB00235

$$$$
DB00665
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.9217 1.46 3.328 0
M  V30 2 C 2.4113 0.2141 3.16 0
M  V30 3 F 1.2483 0.1936 3.8726 0
M  V30 4 F 3.2387 -0.6475 3.8087 0
M  V30 5 C 2.2057 -0.147 1.7119 0
M  V30 6 C 3.2519 -0.5886 0.8905 0
M  V30 7 C 0.9191 -0.0492 1.1412 0
M  V30 8 N 4.6177 -0.6723 1.3912 0 CHG=1
M  V30 9 C 3.0307 -0.9521 -0.4435 0
M  V30 10 C 0.6742 -0.3979 -0.1985 0
M  V30 11 O 5.0798 0.3379 1.9321 0
M  V30 12 O 5.2185 -1.7383 1.2115 0 CHG=-1
M  V30 13 C 1.7444 -0.8555 -0.9795 0
M  V30 14 N -0.6248 -0.2913 -0.7465 0
M  V30 15 C -1.1627 -1.1536 -1.6707 0
M  V30 16 C -1.5359 0.6968 -0.4377 0
M  V30 17 O -0.668 -2.1482 -2.177 0
M  V30 18 N -2.4394 -0.7331 -1.9739 0
M  V30 19 O -1.3889 1.637 0.3349 0
M  V30 20 C -2.8203 0.4497 -1.2473 0
M  V30 21 C -3.0901 1.6152 -2.1894 0
M  V30 22 C -3.9915 0.1732 -0.3139 0
M  V30 23 H 0.0963 0.2945 1.7703 0
M  V30 24 H 3.8473 -1.304 -1.0722 0
M  V30 25 H 1.5973 -1.1349 -2.0218 0
M  V30 26 H -3.0116 -1.2426 -2.6359 0
M  V30 27 H -2.218 1.8307 -2.8179 0
M  V30 28 H -3.3247 2.5292 -1.6327 0
M  V30 29 H -3.9308 1.3958 -2.8568 0
M  V30 30 H -4.243 1.0589 0.2799 0
M  V30 31 H -4.8824 -0.1251 -0.8775 0
M  V30 32 H -3.76 -0.6358 0.3887 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 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 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 20 21
M  V30 21 1 20 22
M  V30 22 1 10 13
M  V30 23 1 18 20
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 13 25
M  V30 27 1 18 26
M  V30 28 1 21 27
M  V30 29 1 21 28
M  V30 30 1 21 29
M  V30 31 1 22 30
M  V30 32 1 22 31
M  V30 33 1 22 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4493

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

>  <DRUGBANK_ID>
DB00665

$$$$
DB00270
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 0.1598 -1.3595 -3.0409 0
M  V30 2 C 0.1651 -0.4817 -2.1942 0
M  V30 3 O -0.5192 0.6871 -2.2213 0
M  V30 4 C 0.9728 -0.5336 -0.9651 0
M  V30 5 C -1.3802 0.8833 -3.3571 0
M  V30 6 C 2.2806 -0.1974 -0.9815 0
M  V30 7 C 0.2881 -1.0713 0.2812 0 CFG=1
M  V30 8 C -0.5728 1.4664 -4.5109 0
M  V30 9 C -2.4796 1.8463 -2.926 0
M  V30 10 N 3.0392 -0.3677 0.1663 0
M  V30 11 C 3.0117 0.3334 -2.187 0
M  V30 12 C 1.2723 -1.3191 1.4216 0
M  V30 13 C -0.8397 -0.1521 0.7246 0
M  V30 14 C 2.5753 -0.9661 1.3291 0
M  V30 15 C 0.6964 -1.9896 2.6048 0
M  V30 16 C -2.2153 -0.4553 0.5899 0
M  V30 17 C -0.6069 1.1333 1.2902 0
M  V30 18 C 3.6121 -1.2263 2.3916 0
M  V30 19 O 0.043 -3.0184 2.5466 0
M  V30 20 O 0.9354 -1.251 3.7182 0
M  V30 21 N -2.7974 -1.5473 0.0784 0
M  V30 22 C -3.2704 0.4592 1.0105 0
M  V30 23 C -1.6371 2.0208 1.701 0
M  V30 24 C 0.3488 -1.792 4.902 0
M  V30 25 O -4.1607 -1.3396 0.1839 0
M  V30 26 N -4.4527 -0.111 0.7502 0
M  V30 27 C -3.003 1.7162 1.58 0
M  V30 28 H -1.8456 -0.0638 -3.6561 0
M  V30 29 H -0.1352 -2.0491 0.0108 0
M  V30 30 H -1.2107 1.676 -5.375 0
M  V30 31 H 0.2146 0.7736 -4.8248 0
M  V30 32 H -0.0725 2.3934 -4.2094 0
M  V30 33 H -3.1697 2.0573 -3.7486 0
M  V30 34 H -3.0513 1.4228 -2.0935 0
M  V30 35 H -2.0575 2.792 -2.568 0
M  V30 36 H 4.0279 -0.1337 0.1159 0
M  V30 37 H 3.8018 -0.3642 -2.4841 0
M  V30 38 H 2.3651 0.4922 -3.0541 0
M  V30 39 H 3.4761 1.2966 -1.9483 0
M  V30 40 H 0.4247 1.4709 1.417 0
M  V30 41 H 4.541 -1.588 1.9363 0
M  V30 42 H 3.3056 -1.9889 3.113 0
M  V30 43 H 3.8348 -0.3016 2.9336 0
M  V30 44 H -1.3526 2.9842 2.1258 0
M  V30 45 H 0.6028 -1.1333 5.7372 0
M  V30 46 H -0.7411 -1.8273 4.808 0
M  V30 47 H 0.7535 -2.7874 5.1108 0
M  V30 48 H -3.7876 2.3938 1.89 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 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 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 12 14
M  V30 28 2 23 27
M  V30 29 1 25 26
M  V30 30 1 5 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 8 31
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 11 38
M  V30 41 1 11 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 18 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 27 48
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>
3784

>  <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C

>  <DRUGBANK_ID>
DB00270

$$$$
DB00493
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 -0.1641 1.0676 0.0 0
M  V30 2 C 1.3288 0.4079 0.7962 0 CFG=1
M  V30 3 C -0.7904 1.8097 1.5431 0
M  V30 4 N 0.8955 -0.5196 1.8142 0
M  V30 5 C 2.0653 -0.7971 0.1307 0 CFG=1
M  V30 6 C -0.7943 0.8542 2.7215 0
M  V30 7 C -0.0196 -0.2535 2.7787 0
M  V30 8 C 1.5625 -1.6031 1.3737 0
M  V30 9 N 1.5761 -1.278 -1.1832 0
M  V30 10 C -1.7794 1.2395 3.803 0
M  V30 11 C -0.1412 -1.2422 3.8797 0
M  V30 12 O 1.6214 -2.7448 1.7623 0
M  V30 13 C 1.8836 -0.6137 -2.3514 0
M  V30 14 O -1.4752 2.58 4.2129 0
M  V30 15 O 0.732 -1.5343 4.675 0
M  V30 16 O -1.36 -1.8095 3.9034 0
M  V30 17 O 2.5746 0.3933 -2.4127 0
M  V30 18 C 1.2367 -1.1999 -3.6052 0
M  V30 19 C -2.3182 3.0661 5.1651 0
M  V30 20 N 1.447 -2.4309 -3.9829 0
M  V30 21 C 0.3164 -0.3861 -4.403 0
M  V30 22 O -3.2679 2.4629 5.6423 0
M  V30 23 C -1.9169 4.4582 5.5451 0
M  V30 24 O 2.3575 -3.0985 -3.1503 0
M  V30 25 N -0.3671 -0.9225 -5.4975 0
M  V30 26 C 0.0201 0.9453 -4.1655 0
M  V30 27 C 2.5908 -4.3945 -3.6926 0
M  V30 28 C -1.1347 -0.0227 -6.0557 0
M  V30 29 S -1.1088 1.5232 -5.3171 0
M  V30 30 N -1.8942 -0.2734 -7.1254 0
M  V30 31 H 2.0131 1.1748 1.1782 0
M  V30 32 H -1.8114 2.1432 1.3287 0
M  V30 33 H -0.1923 2.6956 1.7823 0
M  V30 34 H 3.1578 -0.6949 0.1272 0
M  V30 35 H 1.0618 -2.1515 -1.2668 0
M  V30 36 H -2.7975 1.1963 3.3971 0
M  V30 37 H -1.7186 0.5915 4.6823 0
M  V30 38 H -1.2877 -2.4847 4.6109 0
M  V30 39 H -0.9018 4.4538 5.9499 0
M  V30 40 H -1.9812 5.1134 4.6729 0
M  V30 41 H -2.5971 4.8341 6.3149 0
M  V30 42 H 0.4019 1.6024 -3.3963 0
M  V30 43 H 3.021 -4.3132 -4.6954 0
M  V30 44 H 1.657 -4.9642 -3.726 0
M  V30 45 H 3.3 -4.9166 -3.0451 0
M  V30 46 H -2.4796 0.4299 -7.5524 0
M  V30 47 H -1.8803 -1.1967 -7.5389 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 5 8
M  V30 31 2 6 7
M  V30 32 1 28 29
M  V30 33 1 2 31
M  V30 34 1 3 32
M  V30 35 1 3 33
M  V30 36 1 5 34
M  V30 37 1 9 35
M  V30 38 1 10 36
M  V30 39 1 10 37
M  V30 40 1 16 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 43 1 23 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 48 1 30 46
M  V30 49 1 30 47
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>
5742673

>  <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

>  <DRUGBANK_ID>
DB00493

$$$$
DB00545
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5428 -0.7755 1.5515 0
M  V30 2 C -0.5695 -0.9871 1.0767 0
M  V30 3 O -1.0571 -0.289 -0.0325 0
M  V30 4 N -1.4592 -1.9288 1.5587 0
M  V30 5 C -0.2427 0.709 -0.5917 0
M  V30 6 C -1.1014 -2.7276 2.7187 0
M  V30 7 C -2.7791 -2.1659 0.9939 0
M  V30 8 C 1.1187 0.534 -0.8297 0
M  V30 9 C -0.8625 1.8968 -0.9549 0
M  V30 10 N 1.8487 1.5365 -1.3738 0 CHG=1
M  V30 11 C -0.0949 2.9105 -1.5166 0
M  V30 12 C 1.2695 2.7119 -1.711 0
M  V30 13 C 3.2947 1.3388 -1.5658 0
M  V30 14 H -0.096 -2.4986 3.0809 0
M  V30 15 H -1.8199 -2.5268 3.5191 0
M  V30 16 H -1.1467 -3.7859 2.4453 0
M  V30 17 H -2.9787 -1.5469 0.1171 0
M  V30 18 H -3.5305 -1.9459 1.7582 0
M  V30 19 H -2.8526 -3.2186 0.7051 0
M  V30 20 H 1.6449 -0.3844 -0.5898 0
M  V30 21 H -1.9292 2.0383 -0.7915 0
M  V30 22 H -0.557 3.8553 -1.7961 0
M  V30 23 H 1.9025 3.4863 -2.1354 0
M  V30 24 H 3.7662 1.3761 -0.5804 0
M  V30 25 H 3.6941 2.1255 -2.2103 0
M  V30 26 H 3.449 0.3654 -2.039 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 12
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 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 13 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4991

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

>  <DRUGBANK_ID>
DB00545

$$$$
DB00272
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 2.0785 2.1556 0.1538 0
M  V30 2 N 1.6884 0.9501 -0.291 0
M  V30 3 C 0.9321 2.7716 0.4485 0
M  V30 4 C 0.33 0.7762 -0.2735 0
M  V30 5 C -0.1899 1.9604 0.202 0
M  V30 6 C -0.3164 -0.4918 -0.7129 0
M  V30 7 C -0.4541 -1.4858 0.4469 0
M  V30 8 N -1.0529 -2.7418 -5.0E-4 0
M  V30 9 H 2.4025 0.2929 -0.5888 0
M  V30 10 H 0.9622 3.7839 0.8309 0
M  V30 11 H -1.2317 2.206 0.3518 0
M  V30 12 H 0.27 -0.9417 -1.5243 0
M  V30 13 H -1.3067 -0.2664 -1.1291 0
M  V30 14 H -1.07 -1.0557 1.2456 0
M  V30 15 H 0.5306 -1.7003 0.8777 0
M  V30 16 H -1.1517 -3.3682 0.7985 0
M  V30 17 H -1.9996 -2.5681 -0.3381 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 4 5
M  V30 9 1 2 9
M  V30 10 1 3 10
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7741

>  <SMILES>
NCCC1=CC=NN1

>  <DRUGBANK_ID>
DB00272

$$$$
DB00523
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 6.4919 -3.9851 0.0 0
M  V30 2 C 6.3221 -3.726 -1.1731 0
M  V30 3 O 7.2238 -4.0821 -2.1056 0
M  V30 4 C 5.1945 -3.0337 -1.8233 0
M  V30 5 C 4.1511 -2.4278 -1.2194 0
M  V30 6 C 3.123 -1.8191 -2.0727 0
M  V30 7 C 3.9633 -2.3196 0.2736 0
M  V30 8 C 1.9967 -1.2111 -1.6611 0
M  V30 9 C 1.0354 -0.6389 -2.5865 0
M  V30 10 C -0.1249 -0.0065 -2.3058 0
M  V30 11 C -0.6276 0.2189 -0.9521 0
M  V30 12 C -0.9662 0.5049 -3.4536 0
M  V30 13 C -1.7762 0.8347 -0.6201 0
M  V30 14 C -2.2017 1.0514 0.761 0
M  V30 15 C -2.5472 0.0242 1.5763 0
M  V30 16 C -2.2349 2.5259 1.2183 0
M  V30 17 C -2.9838 0.2355 3.0109 0
M  V30 18 C -2.5592 -1.4333 1.1763 0
M  V30 19 C -2.2954 2.6281 2.7657 0
M  V30 20 C -0.9733 3.3051 0.7765 0
M  V30 21 C -3.4719 3.2229 0.6089 0
M  V30 22 C -3.3179 1.6781 3.3672 0
M  V30 23 H 7.9241 -4.53 -1.5869 0
M  V30 24 H 5.2569 -3.052 -2.9083 0
M  V30 25 H 3.3062 -1.8797 -3.1459 0
M  V30 26 H 3.8449 -1.2709 0.5701 0
M  V30 27 H 3.0729 -2.8754 0.5875 0
M  V30 28 H 4.8003 -2.7005 0.8582 0
M  V30 29 H 1.778 -1.138 -0.6023 0
M  V30 30 H 1.307 -0.7474 -3.6372 0
M  V30 31 H -0.0131 -0.1411 -0.1312 0
M  V30 32 H -1.0898 1.5916 -3.3894 0
M  V30 33 H -0.5139 0.2922 -4.4287 0
M  V30 34 H -1.9547 0.0327 -3.4504 0
M  V30 35 H -2.4354 1.2527 -1.3751 0
M  V30 36 H -3.8655 -0.3792 3.2292 0
M  V30 37 H -2.1788 -0.1207 3.6664 0
M  V30 38 H -1.7801 -1.9763 1.7211 0
M  V30 39 H -3.5277 -1.883 1.4215 0
M  V30 40 H -2.4048 -1.6014 0.1081 0
M  V30 41 H -1.3107 2.3965 3.195 0
M  V30 42 H -2.5296 3.6554 3.0726 0
M  V30 43 H -0.977 4.3216 1.1876 0
M  V30 44 H -0.0586 2.8104 1.1233 0
M  V30 45 H -0.9096 3.4031 -0.313 0
M  V30 46 H -3.5793 4.2433 0.9944 0
M  V30 47 H -3.3964 3.2977 -0.4818 0
M  V30 48 H -4.398 2.6829 0.8338 0
M  V30 49 H -4.3248 1.9272 3.0128 0
M  V30 50 H -3.3369 1.7905 4.4575 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 22
M  V30 23 1 3 23
M  V30 24 1 4 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 12 34
M  V30 35 1 13 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
449171

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

>  <DRUGBANK_ID>
DB00523

$$$$
DB00755
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 5.0812 -3.1245 -6.4135 0
M  V30 2 C 5.1916 -3.3858 -5.2336 0
M  V30 3 O 6.1316 -4.2405 -4.7914 0
M  V30 4 C 4.4004 -2.8957 -4.0902 0
M  V30 5 C 3.4432 -1.9449 -4.1077 0
M  V30 6 C 2.7634 -1.632 -2.8444 0
M  V30 7 C 3.0217 -1.1684 -5.3305 0
M  V30 8 C 1.7619 -0.7522 -2.6688 0
M  V30 9 C 1.1519 -0.5139 -1.3738 0
M  V30 10 C 0.1467 0.3391 -1.0809 0
M  V30 11 C -0.3119 0.4138 0.3091 0
M  V30 12 C -0.5455 1.2299 -2.0831 0
M  V30 13 C -1.2959 1.1936 0.7896 0
M  V30 14 C -1.7029 1.1925 2.1927 0
M  V30 15 C -0.8941 1.677 3.1671 0
M  V30 16 C -3.0989 0.5999 2.484 0
M  V30 17 C -1.2627 1.6205 4.6338 0
M  V30 18 C 0.4413 2.3422 2.9281 0
M  V30 19 C -3.558 0.9283 3.9305 0
M  V30 20 C -4.1856 1.1638 1.5392 0
M  V30 21 C -3.0487 -0.9339 2.3015 0
M  V30 22 C -2.4492 0.7194 4.9496 0
M  V30 23 H 6.5981 -4.5108 -5.6097 0
M  V30 24 H 4.6505 -3.3961 -3.1581 0
M  V30 25 H 3.117 -2.1819 -1.9715 0
M  V30 26 H 1.9819 -1.3978 -5.5885 0
M  V30 27 H 3.1085 -0.0909 -5.149 0
M  V30 28 H 3.6227 -1.3696 -6.217 0
M  V30 29 H 1.3797 -0.1924 -3.514 0
M  V30 30 H 1.576 -1.1081 -0.5632 0
M  V30 31 H 0.2021 -0.2363 1.0178 0
M  V30 32 H -0.1578 1.1365 -3.0993 0
M  V30 33 H -1.614 0.992 -2.1331 0
M  V30 34 H -0.4326 2.2831 -1.8021 0
M  V30 35 H -1.8658 1.8524 0.1409 0
M  V30 36 H -0.4027 1.2725 5.2191 0
M  V30 37 H -1.4861 2.6409 4.971 0
M  V30 38 H 0.4898 3.2911 3.4738 0
M  V30 39 H 1.2506 1.6979 3.2862 0
M  V30 40 H 0.6333 2.5792 1.8787 0
M  V30 41 H -3.8916 1.9738 3.9895 0
M  V30 42 H -4.4252 0.3147 4.2057 0
M  V30 43 H -5.1812 0.8087 1.8307 0
M  V30 44 H -4.2033 2.2597 1.5636 0
M  V30 45 H -4.0297 0.8534 0.5 0
M  V30 46 H -3.9995 -1.3968 2.59 0
M  V30 47 H -2.8607 -1.2099 1.2575 0
M  V30 48 H -2.2586 -1.3916 2.9066 0
M  V30 49 H -2.1316 -0.3294 4.9597 0
M  V30 50 H -2.8199 0.942 5.9569 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 22
M  V30 23 1 3 23
M  V30 24 1 4 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 12 34
M  V30 35 1 13 35
M  V30 36 1 17 36
M  V30 37 1 17 37
M  V30 38 1 18 38
M  V30 39 1 18 39
M  V30 40 1 18 40
M  V30 41 1 19 41
M  V30 42 1 19 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 45 1 20 45
M  V30 46 1 21 46
M  V30 47 1 21 47
M  V30 48 1 21 48
M  V30 49 1 22 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444795

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

>  <DRUGBANK_ID>
DB00755

$$$$
DB00733
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 -0.5484 -1.5676 -3.8441 0
M  V30 2 N -0.3543 -0.5412 -2.8778 0 CHG=1
M  V30 3 C -0.2393 -0.9505 -1.5156 0
M  V30 4 C -0.0536 -0.0574 -0.5218 0
M  V30 5 N 0.0625 -0.4581 0.8432 0
M  V30 6 C 0.0436 1.3969 -0.7666 0
M  V30 7 C 0.2541 0.5068 1.8351 0
M  V30 8 C -0.0146 -1.872 1.2398 0
M  V30 9 C 0.2288 2.2771 0.2327 0
M  V30 10 C 0.3398 1.8211 1.5945 0
M  V30 11 H -0.3021 0.4327 -3.159 0
M  V30 12 H -0.3123 -2.0168 -1.3514 0
M  V30 13 H -0.0317 1.8032 -1.7655 0
M  V30 14 H 0.3331 0.1247 2.8485 0
M  V30 15 H 0.0931 -2.0045 2.3224 0
M  V30 16 H 0.7855 -2.448 0.7626 0
M  V30 17 H -0.9841 -2.2967 0.9575 0
M  V30 18 H 0.2988 3.3425 0.0419 0
M  V30 19 H 0.4889 2.5409 2.3901 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 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 9 10
M  V30 11 1 2 11
M  V30 12 1 3 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6789253

>  <SMILES>
C[N+]1=C(\C=N\O)C=CC=C1

>  <DRUGBANK_ID>
DB00733

$$$$
DB00751
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 N 1.2032 0.1603 3.2112 0
M  V30 2 C 0.2585 0.8153 2.5921 0
M  V30 3 C 1.8022 -0.6815 2.1305 0
M  V30 4 N 0.1252 0.6277 1.2493 0
M  V30 5 N -0.58 1.6412 3.2391 0
M  V30 6 C 1.2593 -0.1549 0.7751 0 CFG=2
M  V30 7 C -0.531 1.4272 0.3095 0
M  V30 8 C 1.0091 -1.2572 -0.2447 0
M  V30 9 C -1.2947 0.8064 -0.6929 0
M  V30 10 C -0.4285 2.8248 0.3172 0
M  V30 11 C -0.2115 -1.485 -0.9188 0
M  V30 12 C 2.1166 -2.0711 -0.5799 0
M  V30 13 C -1.9232 1.5824 -1.6779 0
M  V30 14 C -1.4726 -0.6917 -0.6501 0
M  V30 15 C -1.0606 3.5931 -0.6616 0
M  V30 16 C -0.2931 -2.5326 -1.8601 0
M  V30 17 C 2.0183 -3.0959 -1.5202 0
M  V30 18 C -1.8037 2.9713 -1.6612 0
M  V30 19 C 0.8099 -3.3293 -2.1585 0
M  V30 20 H 1.5204 -1.7249 2.3157 0
M  V30 21 H 2.8943 -0.6086 2.1689 0
M  V30 22 H -1.4055 2.0022 2.786 0
M  V30 23 H -0.484 1.7292 4.2402 0
M  V30 24 H 2.0027 0.5342 0.3474 0
M  V30 25 H 0.1702 3.3224 1.0767 0
M  V30 26 H 3.0825 -1.9054 -0.1044 0
M  V30 27 H -2.515 1.1092 -2.4577 0
M  V30 28 H -2.2491 -0.971 -1.3744 0
M  V30 29 H -1.8778 -0.9881 0.3267 0
M  V30 30 H -0.9634 4.6755 -0.6481 0
M  V30 31 H -1.2307 -2.7348 -2.3751 0
M  V30 32 H 2.8857 -3.7076 -1.7529 0
M  V30 33 H -2.2927 3.5684 -2.4267 0
M  V30 34 H 0.7234 -4.1277 -2.8904 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 16 19
M  V30 19 1 4 6
M  V30 20 1 11 14
M  V30 21 1 15 18
M  V30 22 1 17 19
M  V30 23 1 3 20
M  V30 24 1 3 21
M  V30 25 1 5 22
M  V30 26 1 5 23
M  V30 27 1 6 24
M  V30 28 1 10 25
M  V30 29 1 12 26
M  V30 30 1 13 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 17 32
M  V30 36 1 18 33
M  V30 37 1 19 34
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>
3241

>  <SMILES>
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

>  <DRUGBANK_ID>
DB00751

$$$$
DB00625
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6451 -0.9103 -1.987 0
M  V30 2 C 1.9353 -1.0954 -1.967 0
M  V30 3 C 1.1661 -0.3272 -1.0909 0
M  V30 4 C 1.3278 -2.0028 -2.8325 0
M  V30 5 C -0.2315 -0.4764 -1.0627 0
M  V30 6 C -0.0599 -2.1461 -2.8227 0
M  V30 7 C -0.8226 -1.3858 -1.9363 0
M  V30 8 C -1.1607 0.3637 -0.1997 0 CFG=1
M  V30 9 N -2.2038 -1.5144 -1.9156 0
M  V30 10 O -2.3936 -0.3487 0.0749 0
M  V30 11 C -0.5529 0.637 1.1288 0
M  V30 12 C -1.492 1.7046 -0.9168 0
M  V30 13 C -3.0061 -1.0291 -0.9228 0
M  V30 14 C -0.0559 0.8579 2.2001 0
M  V30 15 F -2.0798 1.5067 -2.1237 0
M  V30 16 F -0.3794 2.4491 -1.1422 0
M  V30 17 F -2.3413 2.4744 -0.1924 0
M  V30 18 O -4.2093 -1.2545 -0.9093 0
M  V30 19 C 0.5459 1.1206 3.4732 0
M  V30 20 C 1.6662 2.1243 3.5484 0
M  V30 21 C 1.9606 0.6615 3.7105 0
M  V30 22 H 1.6632 0.3916 -0.4419 0
M  V30 23 H 1.928 -2.5966 -3.5173 0
M  V30 24 H -0.5278 -2.8537 -3.502 0
M  V30 25 H -2.6819 -2.0699 -2.614 0
M  V30 26 H -0.1276 1.0796 4.325 0
M  V30 27 H 1.7201 2.7551 4.4287 0
M  V30 28 H 1.9971 2.6112 2.6379 0
M  V30 29 H 2.4907 0.1585 2.9097 0
M  V30 30 H 2.2142 0.3002 4.7008 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 3 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 1 10 13
M  V30 23 1 20 21
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 9 25
M  V30 28 1 19 26
M  V30 29 1 20 27
M  V30 30 1 20 28
M  V30 31 1 21 29
M  V30 32 1 21 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>
64139

>  <SMILES>
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1

>  <DRUGBANK_ID>
DB00625

$$$$
DB00292
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8153 0.2366 0.71 0
M  V30 2 C -1.6513 0.4912 -0.4758 0
M  V30 3 O -2.5997 0.3033 -1.4372 0
M  V30 4 C -0.4573 1.038 -1.069 0
M  V30 5 C -3.8321 -0.2438 -0.955 0
M  V30 6 N 0.7564 1.2888 -0.4483 0
M  V30 7 C -0.2435 1.4305 -2.3799 0
M  V30 8 C -4.7726 -0.4014 -2.1338 0
M  V30 9 C 1.6007 1.8054 -1.3977 0
M  V30 10 C 1.1041 1.0472 0.9558 0 CFG=1
M  V30 11 N 1.0223 1.9087 -2.5693 0
M  V30 12 C 1.6239 -0.3704 1.1446 0
M  V30 13 C 2.0596 2.0935 1.5496 0
M  V30 14 C 2.8505 -0.7916 0.6041 0
M  V30 15 C 0.8671 -1.2978 1.8799 0
M  V30 16 C 3.3036 -2.099 0.7941 0
M  V30 17 C 1.3219 -2.6042 2.0688 0
M  V30 18 C 2.54 -3.0043 1.5264 0
M  V30 19 H -4.2746 0.4348 -0.2172 0
M  V30 20 H -3.6485 -1.2214 -0.4952 0
M  V30 21 H -0.9505 1.393 -3.2 0
M  V30 22 H -5.7321 -0.8178 -1.8146 0
M  V30 23 H -4.9496 0.5649 -2.6175 0
M  V30 24 H -4.3349 -1.0608 -2.8905 0
M  V30 25 H 2.6246 2.0878 -1.1908 0
M  V30 26 H 0.1744 1.1718 1.5207 0
M  V30 27 H 2.1927 1.9246 2.6245 0
M  V30 28 H 1.6595 3.1048 1.415 0
M  V30 29 H 3.0546 2.0664 1.0931 0
M  V30 30 H 3.4681 -0.1109 0.023 0
M  V30 31 H -0.0916 -1.0116 2.3103 0
M  V30 32 H 4.2528 -2.4118 0.3664 0
M  V30 33 H 0.7217 -3.3098 2.6376 0
M  V30 34 H 2.8925 -4.022 1.6715 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 10 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 2 9 11
M  V30 19 1 17 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 16 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 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
667484

>  <SMILES>
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00292

$$$$
DB00853
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 -0.5558 2.7019 -0.9529 0
M  V30 2 C -0.4454 1.4856 -0.9953 0
M  V30 3 N -0.6327 0.6261 -2.0619 0
M  V30 4 N -0.0853 0.7891 0.1406 0
M  V30 5 N -0.4821 -0.7414 -2.0056 0
M  V30 6 C -1.0162 1.1497 -3.3562 0
M  V30 7 C 0.0603 -0.5676 0.1817 0
M  V30 8 C 0.1857 1.2788 1.3909 0
M  V30 9 N -0.1521 -1.2971 -0.9325 0
M  V30 10 C 0.4226 -0.854 1.4857 0
M  V30 11 N 0.4973 0.3191 2.2346 0
M  V30 12 C 0.6984 -2.1692 2.0513 0
M  V30 13 O 0.6447 -3.2241 1.4311 0
M  V30 14 N 1.0333 -2.1312 3.375 0
M  V30 15 H -1.9732 0.7061 -3.6469 0
M  V30 16 H -1.1191 2.2379 -3.3342 0
M  V30 17 H -0.2498 0.8779 -4.088 0
M  V30 18 H 0.138 2.3373 1.6167 0
M  V30 19 H 1.0677 -1.2403 3.8568 0
M  V30 20 H 1.2426 -2.9908 3.8584 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 7 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 7 9
M  V30 15 1 10 11
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 14 19
M  V30 21 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5394

>  <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(N)=O

>  <DRUGBANK_ID>
DB00853

$$$$
DB00271
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 I -1.3638 1.3638 -2.1315 0
M  V30 2 C -0.4196 0.3209 -0.512 0
M  V30 3 C -0.469 -1.087 -0.4444 0
M  V30 4 C 0.3156 1.0566 0.4423 0
M  V30 5 N -1.2356 -1.8379 -1.3647 0
M  V30 6 C 0.2637 -1.7608 0.5534 0
M  V30 7 N 0.3598 2.4659 0.342 0
M  V30 8 C 0.986 0.3794 1.4826 0
M  V30 9 C -2.6161 -1.8839 -1.2831 0
M  V30 10 I 0.2503 -3.8993 0.5931 0
M  V30 11 C 0.9798 -1.0271 1.5164 0
M  V30 12 C 1.4857 3.12 -0.1244 0
M  V30 13 I 1.9308 1.4902 3.0501 0
M  V30 14 O -3.2865 -1.2689 -0.4596 0
M  V30 15 C -3.2389 -2.8122 -2.2905 0
M  V30 16 C 1.7008 -1.7359 2.5801 0
M  V30 17 O 2.5266 2.563 -0.4586 0
M  V30 18 C 1.3036 4.6098 -0.2341 0
M  V30 19 O 1.25 -2.0773 3.6544 0
M  V30 20 O 2.9654 -1.9753 2.1968 0
M  V30 21 H -0.7543 -2.5428 -1.911 0
M  V30 22 H -0.5228 2.9638 0.3683 0
M  V30 23 H -2.6477 -2.8458 -3.2099 0
M  V30 24 H -4.2436 -2.4584 -2.5378 0
M  V30 25 H -3.2999 -3.8164 -1.8633 0
M  V30 26 H 0.9129 4.8515 -1.2259 0
M  V30 27 H 2.2677 5.1049 -0.09 0
M  V30 28 H 0.6089 4.9771 0.5267 0
M  V30 29 H 3.376 -2.4304 2.9621 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 8 11
M  V30 21 1 5 21
M  V30 22 1 7 22
M  V30 23 1 15 23
M  V30 24 1 15 24
M  V30 25 1 15 25
M  V30 26 1 18 26
M  V30 27 1 18 27
M  V30 28 1 18 28
M  V30 29 1 20 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2140

>  <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

>  <DRUGBANK_ID>
DB00271

$$$$
DB00441
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.2031 0.0801 -2.0861 0
M  V30 2 C 0.1328 -0.0552 -1.9615 0
M  V30 3 F 0.6086 -0.5823 -3.1173 0
M  V30 4 C 0.5702 -0.922 -0.7625 0 CFG=1
M  V30 5 C 0.7974 1.2801 -1.6608 0 CFG=2
M  V30 6 O 1.7176 -0.2655 -0.146 0
M  V30 7 N -0.4748 -1.1538 0.2298 0
M  V30 8 O 1.0073 2.1124 -2.7982 0
M  V30 9 C 2.1021 0.7938 -1.049 0 CFG=2
M  V30 10 C -1.3552 -2.2074 -0.0393 0
M  V30 11 C -0.6565 -0.3305 1.3167 0
M  V30 12 C 2.8688 1.8706 -0.2907 0
M  V30 13 O -1.2121 -2.9013 -1.0436 0
M  V30 14 N -2.3754 -2.4508 0.8472 0
M  V30 15 C -1.6537 -0.5366 2.1751 0
M  V30 16 O 2.0883 2.3672 0.7949 0
M  V30 17 C -2.5315 -1.6859 1.8812 0
M  V30 18 N -3.5629 -1.978 2.718 0
M  V30 19 H 0.9411 -1.8864 -1.1291 0
M  V30 20 H 0.1782 1.8269 -0.9392 0
M  V30 21 H 1.0598 3.0334 -2.4851 0
M  V30 22 H 2.7622 0.3737 -1.8192 0
M  V30 23 H 0.0329 0.4934 1.456 0
M  V30 24 H 3.7961 1.4651 0.1273 0
M  V30 25 H 3.1213 2.7101 -0.9451 0
M  V30 26 H -1.8353 0.0821 3.041 0
M  V30 27 H 2.0966 1.6604 1.4676 0
M  V30 28 H -4.1465 -2.7707 2.4793 0
M  V30 29 H -3.7816 -1.4483 3.5482 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 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 6 9
M  V30 19 1 15 17
M  V30 20 1 4 19
M  V30 21 1 5 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 12 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60750

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

>  <DRUGBANK_ID>
DB00441

$$$$
DB00752
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 -2.7577 2.048 -0.0787 0
M  V30 2 C -1.3563 1.6327 -0.1356 0 CFG=1
M  V30 3 C -0.9983 0.2537 -0.6439 0 CFG=1
M  V30 4 C -0.6821 1.4801 -1.4665 0
M  V30 5 C 0.108 -0.5387 0.0125 0
M  V30 6 C 0.1138 -0.7672 1.3991 0
M  V30 7 C 1.2264 -0.9783 -0.7155 0
M  V30 8 C 1.1655 -1.4418 2.0249 0
M  V30 9 C 2.282 -1.6538 -0.0966 0
M  V30 10 C 2.2491 -1.8881 1.2747 0
M  V30 11 H -2.8331 3.0616 -0.1616 0
M  V30 12 H -3.2951 1.6626 -0.854 0
M  V30 13 H -0.7446 2.0385 0.6684 0
M  V30 14 H -1.8253 -0.3557 -1.0032 0
M  V30 15 H 0.3478 1.811 -1.5411 0
M  V30 16 H -1.2574 1.6396 -2.3705 0
M  V30 17 H -0.7229 -0.4167 2.0013 0
M  V30 18 H 1.2728 -0.7966 -1.7872 0
M  V30 19 H 1.1368 -1.613 3.0977 0
M  V30 20 H 3.1294 -1.9919 -0.6866 0
M  V30 21 H 3.0687 -2.4119 1.7589 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 3 4
M  V30 11 1 9 10
M  V30 12 1 1 11
M  V30 13 1 1 12
M  V30 14 1 2 13
M  V30 15 1 3 14
M  V30 16 1 4 15
M  V30 17 1 4 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 10 21
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>
5530

>  <SMILES>
NC1CC1C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00752

$$$$
DB00236
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 Br -1.6288 5.3009 2.2809 0
M  V30 2 C -1.5603 3.582 3.2043 0
M  V30 3 C -0.6351 2.6241 2.4764 0
M  V30 4 C -1.2961 1.9608 1.2772 0
M  V30 5 O -2.4972 2.0964 1.047 0
M  V30 6 N -0.486 1.1586 0.4842 0
M  V30 7 C 0.9446 0.9251 0.7271 0
M  V30 8 C -1.0749 0.4555 -0.659 0
M  V30 9 C 1.6316 0.1272 -0.3902 0
M  V30 10 C -0.569 -0.9901 -0.7543 0
M  V30 11 N 0.8972 -1.0961 -0.7329 0
M  V30 12 C 1.6121 -2.26 -0.972 0
M  V30 13 O 2.8407 -2.297 -0.8952 0
M  V30 14 C 0.8401 -3.5102 -1.3513 0
M  V30 15 C 0.5744 -3.5635 -2.842 0
M  V30 16 Br 2.1276 -4.2246 -3.8153 0
M  V30 17 H -2.5888 3.2227 3.2937 0
M  V30 18 H -1.1733 3.8103 4.2016 0
M  V30 19 H -0.3528 1.8197 3.1661 0
M  V30 20 H 0.2772 3.1406 2.1638 0
M  V30 21 H 1.0201 0.379 1.6747 0
M  V30 22 H 1.4496 1.8876 0.8527 0
M  V30 23 H -2.1683 0.4595 -0.6075 0
M  V30 24 H -0.7882 1.0166 -1.5567 0
M  V30 25 H 1.6758 0.7294 -1.306 0
M  V30 26 H 2.6632 -0.0956 -0.1 0
M  V30 27 H -0.9379 -1.5649 0.1036 0
M  V30 28 H -0.9545 -1.4608 -1.6629 0
M  V30 29 H 1.4072 -4.3828 -1.0056 0
M  V30 30 H -0.1068 -3.5328 -0.803 0
M  V30 31 H -0.2289 -4.2699 -3.0691 0
M  V30 32 H 0.3349 -2.5899 -3.2772 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 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 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 10 11
M  V30 17 1 2 17
M  V30 18 1 2 18
M  V30 19 1 3 19
M  V30 20 1 3 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 10 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4842

>  <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

>  <DRUGBANK_ID>
DB00236

$$$$
DB00859
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.3187 1.9135 -0.7969 0
M  V30 2 C 0.058 0.4809 0.3508 0
M  V30 3 C -0.0602 -0.8403 -0.4484 0 CFG=1
M  V30 4 C 1.1903 0.4714 1.3847 0
M  V30 5 C -1.2682 0.7593 1.0879 0
M  V30 6 N -1.0382 -0.648 -1.6227 0 CHG=1
M  V30 7 C 1.2219 -1.5178 -1.0255 0
M  V30 8 O 2.1637 -1.7617 -0.2457 0
M  V30 9 O 1.0361 -1.7777 -2.2626 0 CHG=-1
M  V30 10 H 0.7189 2.7974 0.1322 0
M  V30 11 H -0.5326 -1.6113 0.1743 0
M  V30 12 H 1.1517 1.3546 2.0344 0
M  V30 13 H 1.1133 -0.4068 2.0359 0
M  V30 14 H 2.1812 0.4624 0.919 0
M  V30 15 H -1.2274 1.6917 1.6642 0
M  V30 16 H -2.1203 0.8295 0.402 0
M  V30 17 H -1.4892 -0.0464 1.7981 0
M  V30 18 H -0.5529 -1.2212 -2.3629 0
M  V30 19 H -0.9873 0.3129 -1.9771 0
M  V30 20 H -1.9806 -1.0032 -1.4832 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 1 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6926437

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

>  <DRUGBANK_ID>
DB00859

$$$$
DB00627
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 0.7087 1.2602 2.4428 0
M  V30 2 C 0.8705 0.2649 1.7615 0
M  V30 3 O 1.67 -0.7373 2.1643 0
M  V30 4 C 0.2465 0.0114 0.4503 0
M  V30 5 C 0.4785 -1.151 -0.2717 0
M  V30 6 C -0.6123 0.9649 -0.1009 0
M  V30 7 N -0.0809 -1.4125 -1.4805 0
M  V30 8 C -1.2004 0.722 -1.3404 0
M  V30 9 C -0.9069 -0.4694 -1.9853 0
M  V30 10 H 2.0102 -0.4378 3.0345 0
M  V30 11 H 1.1353 -1.9332 0.0987 0
M  V30 12 H -0.8232 1.8907 0.4295 0
M  V30 13 H -1.8712 1.4448 -1.7921 0
M  V30 14 H -1.3409 -0.704 -2.9535 0
M  V30 END ATOM
M  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 8 9
M  V30 10 1 3 10
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 8 13
M  V30 14 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
938

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

>  <DRUGBANK_ID>
DB00627

$$$$
DB00203
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 S 4.1814 1.1244 -0.4014 0
M  V30 2 O 5.032 1.9603 0.4204 0
M  V30 3 O 4.5556 -0.2359 -0.7192 0
M  V30 4 N 3.8839 1.9511 -1.865 0
M  V30 5 C 2.5785 1.1077 0.3665 0
M  V30 6 C 3.0094 1.2169 -2.8388 0
M  V30 7 C 5.1504 2.3727 -2.5511 0
M  V30 8 C 1.7932 -0.0451 0.333 0
M  V30 9 C 2.1394 2.2431 1.0442 0
M  V30 10 C 2.7189 2.1028 -4.0679 0
M  V30 11 C 4.8282 3.2403 -3.7837 0
M  V30 12 C 0.533 -0.0627 0.9599 0
M  V30 13 C 0.8967 2.2314 1.6817 0
M  V30 14 N 3.9535 2.5427 -4.7479 0
M  V30 15 C -0.2803 -1.3408 0.8539 0
M  V30 16 C 0.0812 1.0891 1.648 0
M  V30 17 C 3.64 3.408 -5.8831 0
M  V30 18 N 0.1427 -2.2361 -0.0023 0
M  V30 19 N -1.4012 -1.4816 1.6581 0
M  V30 20 O -1.1494 1.0269 2.2559 0
M  V30 21 C -0.5216 -3.4374 -0.1719 0
M  V30 22 C -2.0825 -2.6266 1.548 0
M  V30 23 C -1.6271 2.1918 2.933 0
M  V30 24 O -0.1631 -4.2921 -0.9717 0
M  V30 25 C -1.6649 -3.5788 0.6696 0
M  V30 26 C -3.2362 -3.1304 2.1706 0
M  V30 27 C -3.0053 1.8752 3.4857 0
M  V30 28 N -2.5497 -4.6049 0.7923 0
M  V30 29 N -3.5229 -4.3593 1.7058 0
M  V30 30 C -4.0947 -2.4917 3.2084 0
M  V30 31 C -2.5385 -5.8563 0.0729 0
M  V30 32 C -5.0612 -1.4493 2.6412 0
M  V30 33 C -6.1674 -2.0585 1.7909 0
M  V30 34 H 3.4967 0.2875 -3.1564 0
M  V30 35 H 2.0533 0.968 -2.3698 0
M  V30 36 H 5.7612 2.9692 -1.8649 0
M  V30 37 H 5.7247 1.4879 -2.8515 0
M  V30 38 H 2.1636 -0.9301 -0.1828 0
M  V30 39 H 2.7614 3.136 1.0848 0
M  V30 40 H 2.1293 2.973 -3.7486 0
M  V30 41 H 2.1019 1.526 -4.7674 0
M  V30 42 H 4.3564 4.1743 -3.4491 0
M  V30 43 H 5.7731 3.5055 -4.2728 0
M  V30 44 H 0.5986 3.1376 2.2006 0
M  V30 45 H 3.1088 4.3173 -5.5792 0
M  V30 46 H 3.0203 2.8744 -6.6122 0
M  V30 47 H 4.5571 3.7029 -6.4051 0
M  V30 48 H -1.6648 -0.7127 2.2689 0
M  V30 49 H -1.7076 3.0331 2.2353 0
M  V30 50 H -0.9592 2.4467 3.7636 0
M  V30 51 H -3.411 2.7293 4.0353 0
M  V30 52 H -3.6943 1.6194 2.6742 0
M  V30 53 H -2.9645 1.0092 4.1548 0
M  V30 54 H -3.4433 -2.0007 3.9428 0
M  V30 55 H -4.6549 -3.2567 3.7606 0
M  V30 56 H -1.595 -6.3669 0.2805 0
M  V30 57 H -2.6408 -5.643 -0.9937 0
M  V30 58 H -3.3747 -6.476 0.4076 0
M  V30 59 H -5.524 -0.9112 3.4773 0
M  V30 60 H -4.5174 -0.7068 2.0456 0
M  V30 61 H -6.8687 -1.28 1.4734 0
M  V30 62 H -5.7657 -2.532 0.8899 0
M  V30 63 H -6.7288 -2.8095 2.3558 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 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 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 11 14
M  V30 34 1 13 16
M  V30 35 2 22 25
M  V30 36 1 28 29
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 7 36
M  V30 40 1 7 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 13 44
M  V30 48 1 17 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 19 48
M  V30 52 1 23 49
M  V30 53 1 23 50
M  V30 54 1 27 51
M  V30 55 1 27 52
M  V30 56 1 27 53
M  V30 57 1 30 54
M  V30 58 1 30 55
M  V30 59 1 31 56
M  V30 60 1 31 57
M  V30 61 1 31 58
M  V30 62 1 32 59
M  V30 63 1 32 60
M  V30 64 1 33 61
M  V30 65 1 33 62
M  V30 66 1 33 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5212

>  <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1

>  <DRUGBANK_ID>
DB00203

$$$$
DB00315
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 -3.1624 5.8566 1.8174 0
M  V30 2 C -2.3188 5.008 1.591 0
M  V30 3 O -1.6259 4.8827 0.4227 0
M  V30 4 N -1.9091 4.0544 2.4772 0
M  V30 5 C -0.8647 3.6664 0.4868 0
M  V30 6 C -0.7824 3.3402 1.9681 0 CFG=2
M  V30 7 C -0.8165 1.8456 2.2861 0
M  V30 8 C 0.4093 1.1189 1.7891 0
M  V30 9 C 0.342 0.3403 0.6202 0
M  V30 10 C 1.6243 1.2337 2.4744 0
M  V30 11 C 1.4957 -0.3153 0.1413 0
M  V30 12 C 2.7815 0.5924 2.0209 0
M  V30 13 C 2.6853 -0.1714 0.8533 0
M  V30 14 C 1.7667 -1.1593 -0.9835 0
M  V30 15 N 3.6453 -0.8971 0.188 0
M  V30 16 C 3.1049 -1.4948 -0.9179 0
M  V30 17 C 0.7909 -1.599 -2.0341 0
M  V30 18 C -0.0515 -2.8016 -1.5728 0
M  V30 19 N -0.9527 -3.3302 -2.6175 0
M  V30 20 C -2.0358 -2.3958 -2.9306 0
M  V30 21 C -1.5182 -4.6113 -2.1841 0
M  V30 22 H -2.2505 4.0655 3.429 0
M  V30 23 H -1.3983 2.9084 -0.0967 0
M  V30 24 H 0.1229 3.8269 0.0444 0
M  V30 25 H 0.1057 3.8133 2.4052 0
M  V30 26 H -1.7228 1.387 1.8685 0
M  V30 27 H -0.8964 1.6986 3.3715 0
M  V30 28 H -0.5931 0.2371 0.0767 0
M  V30 29 H 1.6852 1.8302 3.3833 0
M  V30 30 H 3.718 0.688 2.5608 0
M  V30 31 H 4.6099 -0.9743 0.4787 0
M  V30 32 H 3.7159 -2.1092 -1.566 0
M  V30 33 H 1.3374 -1.8625 -2.9487 0
M  V30 34 H 0.1482 -0.748 -2.2871 0
M  V30 35 H 0.6472 -3.5964 -1.2772 0
M  V30 36 H -0.6207 -2.5408 -0.6701 0
M  V30 37 H -1.6481 -1.4715 -3.3696 0
M  V30 38 H -2.6298 -2.1395 -2.0459 0
M  V30 39 H -2.7089 -2.8256 -3.6815 0
M  V30 40 H -2.1136 -4.512 -1.269 0
M  V30 41 H -0.7227 -5.3424 -2.0017 0
M  V30 42 H -2.1561 -5.0359 -2.9673 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 5 6
M  V30 22 1 12 13
M  V30 23 1 15 16
M  V30 24 1 4 22
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60857

>  <SMILES>
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

>  <DRUGBANK_ID>
DB00315

$$$$
DB00749
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3045 1.1914 1.0325 0
M  V30 2 C -2.8924 0.8796 0.0099 0
M  V30 3 O -4.0498 1.4889 -0.319 0
M  V30 4 C -2.4693 -0.1186 -1.0321 0
M  V30 5 C -1.4945 -1.1963 -0.5253 0 CFG=1
M  V30 6 O -1.4243 -2.2497 -1.5407 0
M  V30 7 C -0.096 -0.6574 -0.3481 0
M  V30 8 C -1.961 -1.9251 0.7606 0
M  V30 9 C -0.581 -1.9783 -2.6748 0
M  V30 10 N 0.2946 0.2429 0.6071 0
M  V30 11 C 1.006 -0.9442 -1.1243 0
M  V30 12 C -3.3478 -2.5536 0.6629 0
M  V30 13 C 0.8961 -1.8878 -2.2634 0
M  V30 14 C 1.6359 0.5383 0.4677 0
M  V30 15 C 2.1069 -0.2041 -0.6194 0
M  V30 16 C 2.4521 1.4074 1.2174 0
M  V30 17 C 3.4597 -0.0868 -0.9879 0
M  V30 18 C 3.7963 1.5037 0.8102 0
M  V30 19 C 1.9518 2.2274 2.379 0
M  V30 20 C 4.2931 0.7709 -0.2659 0
M  V30 21 C 1.348 3.5452 1.9181 0
M  V30 22 H -4.2121 2.1287 0.4056 0
M  V30 23 H -3.3685 -0.6066 -1.429 0
M  V30 24 H -2.0322 0.4476 -1.8634 0
M  V30 25 H -1.2536 -2.7358 0.9845 0
M  V30 26 H -1.9393 -1.2574 1.6292 0
M  V30 27 H -0.7114 -2.8012 -3.3852 0
M  V30 28 H -0.9173 -1.0625 -3.1739 0
M  V30 29 H -0.3224 0.6667 1.2919 0
M  V30 30 H -3.5696 -3.1088 1.5802 0
M  V30 31 H -3.4134 -3.2542 -0.1747 0
M  V30 32 H -4.1254 -1.7939 0.5423 0
M  V30 33 H 1.248 -2.8728 -1.9351 0
M  V30 34 H 1.507 -1.5675 -3.1131 0
M  V30 35 H 3.8535 -0.6526 -1.8262 0
M  V30 36 H 4.4734 2.1662 1.3469 0
M  V30 37 H 2.7722 2.4206 3.0805 0
M  V30 38 H 1.2021 1.6543 2.9372 0
M  V30 39 H 5.3381 0.8679 -0.5486 0
M  V30 40 H 0.9953 4.1213 2.7794 0
M  V30 41 H 0.4967 3.3815 1.2488 0
M  V30 42 H 2.0847 4.1528 1.3817 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 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 2 17 20
M  V30 20 1 19 21
M  V30 21 1 11 13
M  V30 22 2 14 15
M  V30 23 1 18 20
M  V30 24 1 3 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 8 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3308

>  <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1

>  <DRUGBANK_ID>
DB00749

$$$$
DB00555
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 Cl 2.1368 1.8901 -0.0821 0
M  V30 2 C 0.4585 1.9516 -0.5342 0
M  V30 3 C -0.043 3.0665 -1.2285 0
M  V30 4 C -0.4063 0.8919 -0.1866 0
M  V30 5 Cl 0.9562 4.3991 -1.6996 0
M  V30 6 C -1.397 3.137 -1.57 0
M  V30 7 C 0.0466 -0.3048 0.527 0
M  V30 8 C -1.77 0.9955 -0.5311 0
M  V30 9 C -2.2612 2.1049 -1.2182 0
M  V30 10 N -0.3368 -0.3947 1.8173 0
M  V30 11 C 0.7859 -1.3401 -0.0469 0
M  V30 12 N 0.0494 -1.4828 2.5358 0
M  V30 13 N 1.1793 -2.4085 0.6693 0
M  V30 14 N 1.2051 -1.3337 -1.3678 0
M  V30 15 C 0.7958 -2.4405 1.9508 0
M  V30 16 N 1.189 -3.5193 2.694 0
M  V30 17 H -1.7852 4.0018 -2.104 0
M  V30 18 H -2.4619 0.1998 -0.2526 0
M  V30 19 H -3.3173 2.1658 -1.4726 0
M  V30 20 H 1.7552 -2.1455 -1.6203 0
M  V30 21 H 0.6107 -0.9294 -2.0758 0
M  V30 22 H 1.7759 -4.2035 2.2496 0
M  V30 23 H 0.943 -3.547 3.6684 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 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 15 16
M  V30 16 1 8 9
M  V30 17 1 13 15
M  V30 18 1 6 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 14 20
M  V30 22 1 14 21
M  V30 23 1 16 22
M  V30 24 1 16 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3878

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

>  <DRUGBANK_ID>
DB00555

$$$$
DB00527
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 0.3912 2.1927 -0.1564 0
M  V30 2 C -0.4436 1.2989 -0.1927 0
M  V30 3 N -1.1635 0.9499 -1.3126 0
M  V30 4 C -0.6844 0.4599 0.9997 0
M  V30 5 C -1.0217 1.6736 -2.5638 0
M  V30 6 C -1.9639 0.3058 1.5809 0
M  V30 7 C 0.4292 -0.1873 1.5261 0
M  V30 8 C 0.2522 1.2706 -3.3322 0
M  V30 9 C -2.0424 -0.5769 2.6769 0
M  V30 10 C -3.1383 0.9808 1.159 0
M  V30 11 C 0.2279 -1.0163 2.6036 0
M  V30 12 N 0.3409 1.8673 -4.6832 0
M  V30 13 N -0.9773 -1.2304 3.1688 0
M  V30 14 C -3.2746 -0.7818 3.2837 0
M  V30 15 C -4.3617 0.7597 1.7887 0
M  V30 16 O 1.3442 -1.6633 3.0933 0
M  V30 17 C 1.4238 1.2184 -5.4434 0
M  V30 18 C 0.5234 3.3298 -4.6138 0
M  V30 19 C -4.4312 -0.1291 2.8511 0
M  V30 20 C 1.0728 -2.4756 4.2382 0
M  V30 21 C 1.3415 1.5194 -6.9374 0
M  V30 22 C -0.7071 4.025 -5.1806 0
M  V30 23 C 2.3903 -3.1053 4.6846 0
M  V30 24 C 2.2032 -3.997 5.9088 0
M  V30 25 C 3.5174 -4.6214 6.3493 0
M  V30 26 H -1.7849 0.1508 -1.2845 0
M  V30 27 H -1.0243 2.7447 -2.3361 0
M  V30 28 H -1.9123 1.4487 -3.1606 0
M  V30 29 H 1.4179 -0.0548 1.1015 0
M  V30 30 H 1.1476 1.5084 -2.743 0
M  V30 31 H 0.2291 0.1764 -3.4257 0
M  V30 32 H -3.1046 1.7025 0.3449 0
M  V30 33 H -3.3362 -1.467 4.1268 0
M  V30 34 H -5.2526 1.2863 1.4552 0
M  V30 35 H 2.409 1.5013 -5.0519 0
M  V30 36 H 1.3422 0.1287 -5.342 0
M  V30 37 H 0.6985 3.6782 -3.5884 0
M  V30 38 H 1.4012 3.665 -5.1792 0
M  V30 39 H -5.3774 -0.3103 3.3548 0
M  V30 40 H 0.3596 -3.268 3.9789 0
M  V30 41 H 0.6684 -1.8606 5.0521 0
M  V30 42 H 2.106 0.9483 -7.4745 0
M  V30 43 H 1.5063 2.5783 -7.1569 0
M  V30 44 H 0.3646 1.233 -7.3416 0
M  V30 45 H -0.5776 5.1114 -5.1373 0
M  V30 46 H -1.6093 3.7728 -4.6143 0
M  V30 47 H -0.8712 3.7486 -6.2275 0
M  V30 48 H 2.8154 -3.6836 3.8547 0
M  V30 49 H 3.1168 -2.3116 4.9003 0
M  V30 50 H 1.7883 -3.4107 6.737 0
M  V30 51 H 1.4845 -4.7934 5.6832 0
M  V30 52 H 3.3603 -5.2559 7.2272 0
M  V30 53 H 3.9432 -5.2413 5.5539 0
M  V30 54 H 4.2487 -3.8509 6.6136 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 11 13
M  V30 26 2 15 19
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 8 30
M  V30 32 1 8 31
M  V30 33 1 10 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 17 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 19 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 22 47
M  V30 49 1 23 48
M  V30 50 1 23 49
M  V30 51 1 24 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 25 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3025

>  <SMILES>
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

>  <DRUGBANK_ID>
DB00527

$$$$
DB00159
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1659 -5.1889 -2.7854 0
M  V30 2 C -1.9711 -4.6626 -3.8668 0
M  V30 3 O -2.7808 -4.9254 -4.9118 0
M  V30 4 C -0.8795 -3.6958 -4.2362 0
M  V30 5 C 0.0168 -3.3733 -3.0425 0
M  V30 6 C 1.1231 -2.3933 -3.4317 0
M  V30 7 C 2.0145 -2.0872 -2.2627 0
M  V30 8 C 2.0826 -0.9391 -1.5681 0
M  V30 9 C 1.2553 0.3 -1.7555 0
M  V30 10 C 2.0891 1.4247 -2.2973 0
M  V30 11 C 2.4175 2.5788 -1.6912 0
M  V30 12 C 2.0567 3.0265 -0.3043 0
M  V30 13 C 1.2151 4.2699 -0.3358 0
M  V30 14 C -0.0915 4.3825 -0.0414 0
M  V30 15 C -1.0436 3.283 0.3325 0
M  V30 16 C -1.4457 3.3786 1.7758 0
M  V30 17 C -1.2228 2.4847 2.7547 0
M  V30 18 C -0.4881 1.178 2.6645 0
M  V30 19 C -1.4283 0.0227 2.8545 0
M  V30 20 C -1.451 -0.8723 3.8562 0
M  V30 21 C -0.5339 -0.949 5.0422 0
M  V30 22 C -1.2761 -0.6391 6.3331 0
M  V30 23 H -3.4374 -5.5565 -4.5491 0
M  V30 24 H -1.3473 -2.7772 -4.6074 0
M  V30 25 H -0.284 -4.1437 -5.0391 0
M  V30 26 H 0.457 -4.2996 -2.6511 0
M  V30 27 H -0.5896 -2.949 -2.2315 0
M  V30 28 H 1.7409 -2.8287 -4.2268 0
M  V30 29 H 0.6852 -1.4831 -3.8539 0
M  V30 30 H 2.6859 -2.8938 -1.9684 0
M  V30 31 H 2.8038 -0.886 -0.7526 0
M  V30 32 H 0.4162 0.1315 -2.4376 0
M  V30 33 H 0.8008 0.5512 -0.7933 0
M  V30 34 H 2.4534 1.2709 -3.313 0
M  V30 35 H 3.0343 3.2789 -2.2543 0
M  V30 36 H 1.5797 2.2337 0.2748 0
M  V30 37 H 2.9844 3.2562 0.2344 0
M  V30 38 H 1.7482 5.1801 -0.6085 0
M  V30 39 H -0.5351 5.376 -0.0992 0
M  V30 40 H -1.946 3.3899 -0.2823 0
M  V30 41 H -0.6417 2.2999 0.0808 0
M  V30 42 H -2.0005 4.2786 2.0404 0
M  V30 43 H -1.6036 2.7227 3.7481 0
M  V30 44 H 0.0123 1.054 1.7006 0
M  V30 45 H 0.31 1.1877 3.4122 0
M  V30 46 H -2.1771 -0.0863 2.0696 0
M  V30 47 H -2.2176 -1.6465 3.8174 0
M  V30 48 H -0.1214 -1.9632 5.096 0
M  V30 49 H 0.3206 -0.2736 4.9489 0
M  V30 50 H -0.5986 -0.7253 7.1886 0
M  V30 51 H -1.6793 0.3792 6.322 0
M  V30 52 H -2.108 -1.334 6.4905 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 3 23
M  V30 23 1 4 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 6 28
M  V30 28 1 6 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 12 36
M  V30 36 1 12 37
M  V30 37 1 13 38
M  V30 38 1 14 39
M  V30 39 1 15 40
M  V30 40 1 15 41
M  V30 41 1 16 42
M  V30 42 1 17 43
M  V30 43 1 18 44
M  V30 44 1 18 45
M  V30 45 1 19 46
M  V30 46 1 20 47
M  V30 47 1 21 48
M  V30 48 1 21 49
M  V30 49 1 22 50
M  V30 50 1 22 51
M  V30 51 1 22 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446284

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

>  <DRUGBANK_ID>
DB00159

$$$$
DB00345
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 0.8584 1.9519 -1.0927 0
M  V30 2 C 0.3286 0.856 -0.9496 0
M  V30 3 N -0.6221 0.361 -1.8142 0
M  V30 4 C 0.6694 0.0032 0.2224 0
M  V30 5 C -1.0897 1.1487 -2.9445 0
M  V30 6 C 0.5573 -1.3906 0.1891 0
M  V30 7 C 1.1368 0.6255 1.3843 0
M  V30 8 C -2.3397 1.9616 -2.6345 0
M  V30 9 C 0.8925 -2.1465 1.3186 0
M  V30 10 C 1.4676 -0.1383 2.508 0
M  V30 11 O -2.8656 2.7706 -3.3845 0
M  V30 12 O -2.9197 1.6684 -1.4504 0
M  V30 13 C 1.3573 -1.5299 2.4828 0
M  V30 14 N 1.6573 -2.2794 3.6038 0
M  V30 15 H -1.1708 -0.4439 -1.5472 0
M  V30 16 H -1.3321 0.444 -3.7449 0
M  V30 17 H -0.3026 1.8335 -3.2729 0
M  V30 18 H 0.2368 -1.9095 -0.7086 0
M  V30 19 H 1.2397 1.7082 1.4216 0
M  V30 20 H 0.7959 -3.2284 1.2777 0
M  V30 21 H 1.8173 0.368 3.4039 0
M  V30 22 H -3.68 2.2848 -1.404 0
M  V30 23 H 2.0478 -1.8372 4.4248 0
M  V30 24 H 1.6375 -3.289 3.5695 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 10 13
M  V30 15 1 3 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 9 20
M  V30 21 1 10 21
M  V30 22 1 12 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>
2148

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

>  <DRUGBANK_ID>
DB00345

$$$$
DB00116
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 3.6391 0.5531 6.8119 0
M  V30 2 C 2.5788 1.1372 7.0382 0
M  V30 3 N 2.1853 1.5119 8.3072 0
M  V30 4 C 1.6712 1.4685 5.864 0
M  V30 5 C 1.0699 2.1507 8.4351 0
M  V30 6 N 2.0584 1.1097 4.5713 0
M  V30 7 C 0.5229 2.1406 6.124 0
M  V30 8 N 0.2418 2.4803 7.4149 0
M  V30 9 N 0.6436 2.5441 9.6523 0
M  V30 10 C 1.365 1.6659 3.4028 0 CFG=2
M  V30 11 N -0.3289 2.461 5.0789 0
M  V30 12 C -0.145 1.8928 3.7343 0
M  V30 13 C 1.5233 0.7441 2.1771 0
M  V30 14 N 1.0663 1.3928 0.9514 0
M  V30 15 C 0.9181 0.7303 -0.2548 0
M  V30 16 C 1.1165 -0.6447 -0.4143 0
M  V30 17 C 0.4814 1.4569 -1.3723 0
M  V30 18 C 0.9098 -1.2703 -1.6505 0
M  V30 19 C 0.2695 0.8423 -2.6133 0
M  V30 20 C 0.4745 -0.5318 -2.7537 0
M  V30 21 C 0.2677 -1.2444 -4.0443 0
M  V30 22 O 0.8803 -2.2779 -4.2864 0
M  V30 23 N -0.6532 -0.7021 -4.909 0
M  V30 24 C -0.9069 -1.2603 -6.2366 0 CFG=2
M  V30 25 C -1.1762 -0.0821 -7.1703 0
M  V30 26 C -2.1144 -2.2002 -6.2467 0
M  V30 27 O -1.5871 1.0206 -6.8354 0
M  V30 28 O -0.9514 -0.3669 -8.4677 0
M  V30 29 C -1.8689 -3.501 -5.4819 0
M  V30 30 C -3.0337 -4.4418 -5.6212 0
M  V30 31 O -4.0922 -4.2284 -6.1876 0
M  V30 32 O -2.8047 -5.6247 -5.0197 0
M  V30 33 H 3.0013 0.7301 4.5018 0
M  V30 34 H -0.6044 2.9961 7.5782 0
M  V30 35 H 1.2318 2.3162 10.4445 0
M  V30 36 H -0.2235 3.0259 9.8209 0
M  V30 37 H 1.8193 2.6423 3.1883 0
M  V30 38 H -1.2176 2.8875 5.3008 0
M  V30 39 H -0.601 2.5588 2.994 0
M  V30 40 H -0.6854 0.9389 3.6989 0
M  V30 41 H 2.5791 0.4698 2.0602 0
M  V30 42 H 0.9624 -0.1809 2.3595 0
M  V30 43 H 1.1209 2.4053 0.9065 0
M  V30 44 H 1.4489 -1.2633 0.4142 0
M  V30 45 H 0.3057 2.5272 -1.2883 0
M  V30 46 H 1.087 -2.3402 -1.7441 0
M  V30 47 H -0.0303 1.4611 -3.4535 0
M  V30 48 H -1.1779 0.1279 -4.6581 0
M  V30 49 H -8.0E-4 -1.7707 -6.5827 0
M  V30 50 H -2.9915 -1.6891 -5.8267 0
M  V30 51 H -2.3769 -2.441 -7.2855 0
M  V30 52 H -1.1718 0.4608 -8.9445 0
M  V30 53 H -0.9769 -4.0007 -5.8751 0
M  V30 54 H -1.7322 -3.2976 -4.4151 0
M  V30 55 H -3.6236 -6.1391 -5.1768 0
M  V30 END ATOM
M  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 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 6 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 12 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 26 50
M  V30 53 1 26 51
M  V30 54 1 28 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 57 1 32 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
91443

>  <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1

>  <DRUGBANK_ID>
DB00116

$$$$
DB00779
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 0.5565 3.4224 -0.3975 0
M  V30 2 C 0.4136 2.2951 0.0636 0
M  V30 3 C 0.2942 2.0347 1.5226 0
M  V30 4 C 0.3596 1.1385 -0.8601 0
M  V30 5 C 0.2989 3.1214 2.5214 0
M  V30 6 C 0.1722 0.7481 1.8887 0
M  V30 7 C 0.2271 -0.1579 -0.3558 0
M  V30 8 C 0.4403 1.3389 -2.2404 0
M  V30 9 O 0.3206 4.3199 2.3122 0
M  V30 10 O 0.2732 2.6768 3.7956 0
M  V30 11 N 0.1489 -0.3453 1.0417 0
M  V30 12 N 0.1738 -1.2265 -1.1905 0
M  V30 13 C 0.3855 0.241 -3.0891 0
M  V30 14 C -0.0136 -1.726 1.5103 0
M  V30 15 C 0.2517 -1.0225 -2.5291 0
M  V30 16 C -1.4803 -2.1341 1.5109 0
M  V30 17 C 0.1879 -2.2332 -3.4115 0
M  V30 18 H 0.0749 0.4694 2.9357 0
M  V30 19 H 0.5442 2.3414 -2.6487 0
M  V30 20 H 0.2844 3.5087 4.3162 0
M  V30 21 H 0.4459 0.3743 -4.1646 0
M  V30 22 H 0.3707 -1.8118 2.535 0
M  V30 23 H 0.5831 -2.4323 0.9202 0
M  V30 24 H -1.9067 -2.106 0.5033 0
M  V30 25 H -2.0739 -1.4656 2.1436 0
M  V30 26 H -1.589 -3.1525 1.8965 0
M  V30 27 H 0.0812 -3.1447 -2.8146 0
M  V30 28 H -0.6714 -2.1648 -4.0856 0
M  V30 29 H 1.1045 -2.3184 -4.0032 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 11
M  V30 18 1 13 15
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 10 20
M  V30 22 1 13 21
M  V30 23 1 14 22
M  V30 24 1 14 23
M  V30 25 1 16 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4421

>  <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2

>  <DRUGBANK_ID>
DB00779

$$$$
DB00197
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.3267 3.0643 -3.9526 0
M  V30 2 C 6.1671 4.3963 -4.6969 0
M  V30 3 C 3.901 4.097 -3.4576 0 CFG=2
M  V30 4 O 7.2502 4.2984 -5.2462 0
M  V30 5 N 5.4533 5.5372 -4.5667 0
M  V30 6 C 4.2599 5.4959 -3.9133 0
M  V30 7 C 3.6404 4.0836 -1.9495 0
M  V30 8 O 3.5677 6.4891 -3.7295 0
M  V30 9 C 3.0305 2.7925 -1.4572 0
M  V30 10 C 3.8192 1.8207 -0.833 0
M  V30 11 C 1.6628 2.5431 -1.6308 0
M  V30 12 C 3.2469 0.6248 -0.3935 0
M  V30 13 C 1.0927 1.344 -1.1882 0
M  V30 14 C 1.8836 0.3788 -0.5671 0
M  V30 15 O 1.457 -0.8288 -0.09 0
M  V30 16 C 0.0689 -1.1349 -0.2339 0
M  V30 17 C -0.2321 -2.5303 0.3679 0 CFG=2
M  V30 18 O -1.6378 -2.8071 0.2449 0
M  V30 19 C 0.2139 -2.6884 1.8241 0
M  V30 20 C 0.4802 -3.6027 -0.4736 0
M  V30 21 C -2.4788 -2.2593 1.1835 0
M  V30 22 C -0.5464 -1.7244 2.7175 0
M  V30 23 C -2.0211 -1.7162 2.3991 0
M  V30 24 C -3.8517 -2.2901 0.8648 0
M  V30 25 C -2.9494 -1.1404 3.2964 0
M  V30 26 C -4.7891 -1.8082 1.8031 0
M  V30 27 C -4.3087 -2.8903 -0.4428 0
M  V30 28 C -4.3209 -1.2323 2.9959 0
M  V30 29 C -2.4854 -0.476 4.5682 0
M  V30 30 C -6.2693 -1.8657 1.5188 0
M  V30 31 O -5.2648 -0.7577 3.8709 0
M  V30 32 H 3.0237 3.7733 -4.0283 0
M  V30 33 H 5.8125 6.4031 -4.9358 0
M  V30 34 H 4.56 4.3052 -1.3906 0
M  V30 35 H 2.9522 4.8975 -1.6818 0
M  V30 36 H 4.8852 1.9798 -0.6867 0
M  V30 37 H 1.0241 3.2832 -2.1091 0
M  V30 38 H 3.872 -0.1237 0.0871 0
M  V30 39 H 0.0288 1.1994 -1.345 0
M  V30 40 H -0.5379 -0.3679 0.2619 0
M  V30 41 H -0.2108 -1.137 -1.2961 0
M  V30 42 H 1.2932 -2.5378 1.941 0
M  V30 43 H -0.0048 -3.7116 2.1607 0
M  V30 44 H 1.5692 -3.4975 -0.4361 0
M  V30 45 H 0.1619 -3.5507 -1.5213 0
M  V30 46 H 0.2183 -4.6087 -0.1249 0
M  V30 47 H -0.3842 -2.0277 3.7585 0
M  V30 48 H -0.1496 -0.7095 2.5972 0
M  V30 49 H -3.5349 -2.8353 -1.215 0
M  V30 50 H -4.5818 -3.9397 -0.2951 0
M  V30 51 H -5.1682 -2.3474 -0.8487 0
M  V30 52 H -2.487 -1.199 5.3895 0
M  V30 53 H -3.1302 0.3691 4.8317 0
M  V30 54 H -1.4815 -0.0529 4.4694 0
M  V30 55 H -6.5421 -2.8216 1.0598 0
M  V30 56 H -6.552 -1.0479 0.8486 0
M  V30 57 H -6.8726 -1.7897 2.4288 0
M  V30 58 H -4.897 -0.7719 4.7678 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 5 6
M  V30 32 1 13 14
M  V30 33 1 22 23
M  V30 34 1 26 28
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 7 34
M  V30 38 1 7 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 13 39
M  V30 43 1 16 40
M  V30 44 1 16 41
M  V30 45 1 19 42
M  V30 46 1 19 43
M  V30 47 1 20 44
M  V30 48 1 20 45
M  V30 49 1 20 46
M  V30 50 1 22 47
M  V30 51 1 22 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 27 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 61 1 31 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5591

>  <SMILES>
CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O

>  <DRUGBANK_ID>
DB00197

$$$$
DB00437
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 0.5581 -0.1594 2.873 0
M  V30 2 C -0.1125 0.0611 1.8728 0
M  V30 3 N -1.4153 0.4891 1.8905 0
M  V30 4 C 0.4359 -0.1185 0.5457 0
M  V30 5 C -2.0759 0.7065 0.7976 0
M  V30 6 C -0.4156 0.1615 -0.6241 0
M  V30 7 C 1.6009 -0.501 -0.0031 0
M  V30 8 N -1.6297 0.5603 -0.4935 0
M  V30 9 N 0.311 -0.0767 -1.7693 0
M  V30 10 N 1.539 -0.4803 -1.3777 0
M  V30 11 H -3.1203 1.0496 0.8974 0
M  V30 12 H 2.5057 -0.7983 0.5079 0
M  V30 13 H -0.0322 0.0363 -2.7158 0
M  V30 14 H 2.3151 -0.735 -1.9831 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 6 8
M  V30 11 1 9 10
M  V30 12 1 5 11
M  V30 13 1 7 12
M  V30 14 1 9 13
M  V30 15 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2094

>  <SMILES>
OC1=NC=NC2=C1C=NN2

>  <DRUGBANK_ID>
DB00437

$$$$
DB00181
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.2739 1.6722 -4.4641 0
M  V30 2 C 0.7875 1.0246 -2.9459 0
M  V30 3 C 1.3231 -0.1812 -2.504 0
M  V30 4 C -0.1362 1.7122 -2.1638 0
M  V30 5 C 0.9284 -0.7047 -1.2706 0
M  V30 6 C -0.5299 1.1889 -0.9291 0
M  V30 7 C -0.0073 -0.0296 -0.4686 0
M  V30 8 C -0.3975 -0.618 0.8849 0 CFG=2
M  V30 9 C -1.926 -0.6625 1.1375 0
M  V30 10 C 0.2848 0.1581 2.0254 0
M  V30 11 N -2.6557 -1.4301 0.1311 0
M  V30 12 C 1.7686 -0.0854 2.0588 0
M  V30 13 O 2.3457 -1.1304 1.8099 0
M  V30 14 O 2.4562 0.9971 2.4698 0
M  V30 15 H 2.0464 -0.7189 -3.1102 0
M  V30 16 H -0.5561 2.6534 -2.5075 0
M  V30 17 H 1.3622 -1.6457 -0.936 0
M  V30 18 H -1.2533 1.7433 -0.3366 0
M  V30 19 H -0.049 -1.6604 0.9153 0
M  V30 20 H -2.1125 -1.1218 2.1158 0
M  V30 21 H -2.3453 0.3486 1.1793 0
M  V30 22 H 0.0961 1.2339 1.9267 0
M  V30 23 H -0.105 -0.1586 2.9999 0
M  V30 24 H -3.626 -1.5458 0.4187 0
M  V30 25 H -2.2604 -2.3653 0.0467 0
M  V30 26 H 3.3929 0.7091 2.4488 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 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 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 14 26
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>
2284

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

>  <DRUGBANK_ID>
DB00181

$$$$
DB00669
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.994 1.4354 3.3517 0
M  V30 2 O -2.6331 1.9504 2.16 0
M  V30 3 O -1.3027 2.2951 4.2881 0
M  V30 4 N -3.2308 0.6786 4.2025 0
M  V30 5 C -0.9383 0.0436 2.9118 0
M  V30 6 C -2.9421 -0.0085 5.4522 0
M  V30 7 C 0.1954 0.5249 2.044 0
M  V30 8 C 0.1159 0.3937 0.6453 0
M  V30 9 C 1.333 1.1069 2.6177 0
M  V30 10 C 1.1789 0.8394 -0.1683 0
M  V30 11 C 2.3979 1.5599 1.8321 0
M  V30 12 C 2.2915 1.4107 0.4457 0
M  V30 13 C 1.4132 0.8509 -1.5812 0
M  V30 14 N 3.1666 1.7665 -0.5532 0
M  V30 15 C 2.6525 1.4297 -1.7761 0
M  V30 16 C 0.4923 0.3363 -2.647 0
M  V30 17 C 0.6747 -1.1735 -2.8852 0
M  V30 18 N -0.3115 -1.7563 -3.8191 0
M  V30 19 C -0.1936 -3.2171 -3.8175 0
M  V30 20 C -0.1398 -1.2497 -5.1821 0
M  V30 21 H -3.9958 0.3408 3.6196 0
M  V30 22 H -1.555 -0.6917 2.3856 0
M  V30 23 H -0.5537 -0.405 3.8325 0
M  V30 24 H -2.6244 -1.0351 5.2525 0
M  V30 25 H -3.853 -0.0446 6.0567 0
M  V30 26 H -2.1744 0.5068 6.0345 0
M  V30 27 H -0.764 -0.041 0.1778 0
M  V30 28 H 1.3992 1.2306 3.6984 0
M  V30 29 H 3.2687 2.0184 2.2894 0
M  V30 30 H 4.0579 2.2165 -0.3991 0
M  V30 31 H 3.2072 1.6361 -2.6817 0
M  V30 32 H 0.6819 0.8954 -3.5709 0
M  V30 33 H -0.5459 0.5457 -2.3607 0
M  V30 34 H 1.6984 -1.3744 -3.2299 0
M  V30 35 H 0.5716 -1.6778 -1.9146 0
M  V30 36 H -0.3757 -3.618 -2.8141 0
M  V30 37 H 0.7953 -3.5526 -4.15 0
M  V30 38 H -0.9491 -3.6655 -4.4724 0
M  V30 39 H 0.8699 -1.4319 -5.567 0
M  V30 40 H -0.3455 -0.1761 -5.235 0
M  V30 41 H -0.8559 -1.726 -5.862 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 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 11 12
M  V30 21 1 14 15
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 11 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 20 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5358

>  <SMILES>
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1

>  <DRUGBANK_ID>
DB00669

$$$$
DB00507
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7953 -0.7341 -2.6939 0
M  V30 2 C 1.5688 -0.8719 -1.0072 0
M  V30 3 C 3.4154 -1.1937 -2.4944 0
M  V30 4 N 2.6273 -1.2284 -0.3131 0
M  V30 5 N 0.3711 -0.6189 -0.3905 0
M  V30 6 N 4.3147 -1.3086 -3.5959 0 CHG=1
M  V30 7 C 3.698 -1.42 -1.1695 0
M  V30 8 C -0.7808 -0.1608 -0.9815 0
M  V30 9 O 5.4759 -1.6388 -3.3202 0
M  V30 10 O 3.8867 -1.0749 -4.7323 0 CHG=-1
M  V30 11 O -0.9809 0.0827 -2.1635 0
M  V30 12 C -1.914 9.0E-4 -0.0469 0
M  V30 13 C -1.9119 0.9356 0.9941 0
M  V30 14 C -3.041 -0.8044 -0.2516 0
M  V30 15 O -0.8653 1.8436 1.1876 0
M  V30 16 C -3.025 1.0661 1.8293 0
M  V30 17 C -4.1461 -0.6864 0.5938 0
M  V30 18 C 0.1593 1.3333 1.9722 0
M  V30 19 C -4.1365 0.2453 1.6334 0
M  V30 20 O 0.2622 0.1722 2.3488 0
M  V30 21 C 1.1694 2.4087 2.2326 0
M  V30 22 H 0.3791 -0.8149 0.6087 0
M  V30 23 H 4.6563 -1.7238 -0.7633 0
M  V30 24 H -3.0616 -1.5183 -1.0724 0
M  V30 25 H -3.0342 1.807 2.6241 0
M  V30 26 H -5.02 -1.3143 0.435 0
M  V30 27 H -5.0036 0.341 2.2832 0
M  V30 28 H 1.6804 2.6674 1.3023 0
M  V30 29 H 0.6769 3.2866 2.6587 0
M  V30 30 H 1.9057 2.0454 2.955 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 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 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 4 7
M  V30 22 1 17 19
M  V30 23 1 5 22
M  V30 24 1 7 23
M  V30 25 1 14 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 19 27
M  V30 29 1 21 28
M  V30 30 1 21 29
M  V30 31 1 21 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
41684

>  <SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O

>  <DRUGBANK_ID>
DB00507

$$$$
DB00233
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 2.8848 -1.5585 0.3894 0
M  V30 2 C 2.2301 -1.0041 -0.4779 0
M  V30 3 O 2.6711 -0.9045 -1.7426 0
M  V30 4 C 0.9039 -0.3881 -0.2555 0
M  V30 5 C 0.3289 -0.4236 1.0208 0
M  V30 6 C 0.2079 0.2361 -1.2971 0
M  V30 7 O 0.9322 -1.0066 2.1055 0
M  V30 8 C -0.9221 0.1528 1.2501 0
M  V30 9 C -1.0456 0.8115 -1.059 0
M  V30 10 C -1.6248 0.7677 0.2114 0
M  V30 11 N -2.8532 1.3568 0.4438 0
M  V30 12 H 3.5446 -1.3493 -1.7361 0
M  V30 13 H 0.6285 0.2849 -2.2984 0
M  V30 14 H 1.7989 -1.3739 1.8268 0
M  V30 15 H -1.343 0.1159 2.2512 0
M  V30 16 H -1.5677 1.2965 -1.8802 0
M  V30 17 H -3.2874 1.2906 1.3547 0
M  V30 18 H -3.3848 1.7641 -0.3126 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 9 10
M  V30 12 1 3 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 11 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4649

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

>  <DRUGBANK_ID>
DB00233

$$$$
DB00763
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 S -0.9497 2.5343 -0.0791 0
M  V30 2 C -0.6384 0.9475 0.258 0
M  V30 3 N 0.2947 0.0504 -0.3055 0
M  V30 4 N -1.3098 0.1916 1.2351 0
M  V30 5 C 0.1606 -1.172 0.3267 0
M  V30 6 C 1.2511 0.301 -1.3604 0
M  V30 7 C -0.8042 -1.0822 1.2512 0
M  V30 8 H -2.0478 0.5529 1.8229 0
M  V30 9 H 0.7704 -2.0237 0.0666 0
M  V30 10 H 1.1893 1.3306 -1.7188 0
M  V30 11 H 2.2587 0.1164 -0.9762 0
M  V30 12 H 1.0473 -0.3795 -2.1924 0
M  V30 13 H -1.1736 -1.8377 1.9272 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7
M  V30 8 1 4 8
M  V30 9 1 5 9
M  V30 10 1 6 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1349907

>  <SMILES>
CN1C=CNC1=S

>  <DRUGBANK_ID>
DB00763

$$$$
DB00664
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 S 0.0 -2.2653 0.4851 0
M  V30 2 O 0.4622 -3.5768 0.0788 0
M  V30 3 O -1.1995 -2.1156 1.2795 0
M  V30 4 N 1.3037 -1.5173 1.2494 0
M  V30 5 C -0.2208 -1.3114 -1.0031 0
M  V30 6 C 1.1515 -0.1331 1.4978 0
M  V30 7 C -1.2362 -0.355 -1.0732 0
M  V30 8 C 0.605 -1.551 -2.1027 0
M  V30 9 N 1.8524 0.6091 0.6132 0
M  V30 10 C 0.3186 0.4289 2.474 0
M  V30 11 C -1.4049 0.3821 -2.2481 0
M  V30 12 C 0.4243 -0.8056 -3.271 0
M  V30 13 C 1.6818 1.9462 0.7313 0
M  V30 14 O -0.2876 -0.4008 3.3902 0
M  V30 15 N 0.1598 1.7724 2.5837 0
M  V30 16 C -0.59 0.1528 -3.3609 0
M  V30 17 C 0.8542 2.5131 1.689 0
M  V30 18 C -1.2932 0.2464 4.1588 0
M  V30 19 N -0.7306 0.9206 -4.5031 0
M  V30 20 H 2.1665 -1.7023 0.7445 0
M  V30 21 H -1.8924 -0.1719 -0.2252 0
M  V30 22 H 1.3863 -2.3055 -2.061 0
M  V30 23 H -2.187 1.1359 -2.2897 0
M  V30 24 H 1.0815 -0.9855 -4.118 0
M  V30 25 H 2.2303 2.5596 0.0246 0
M  V30 26 H 0.7307 3.588 1.765 0
M  V30 27 H -2.0629 0.6903 3.5174 0
M  V30 28 H -1.7768 -0.5116 4.7825 0
M  V30 29 H -0.8576 0.9977 4.8264 0
M  V30 30 H -0.2087 0.6858 -5.3366 0
M  V30 31 H -1.5279 1.534 -4.6049 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 12 16
M  V30 20 1 15 17
M  V30 21 1 4 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 17 26
M  V30 28 1 18 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 31 1 19 30
M  V30 32 1 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9047

>  <SMILES>
COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1

>  <DRUGBANK_ID>
DB00664

$$$$
DB00609
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8204 0.5537 3.2468 0
M  V30 2 C -0.285 0.2559 2.6625 0
M  V30 3 N 0.6652 -0.2336 3.5209 0
M  V30 4 C 0.1524 0.4755 1.2629 0
M  V30 5 C -0.6525 0.0819 0.1923 0
M  V30 6 C 1.3843 1.0786 1.0134 0
M  V30 7 C -0.1929 0.3031 -1.1007 0
M  V30 8 C 1.761 1.256 -0.3036 0
M  V30 9 N 1.0075 0.876 -1.3569 0
M  V30 10 C -1.0138 -0.1245 -2.289 0
M  V30 11 C -0.7477 -1.5747 -2.6602 0
M  V30 12 H 1.5999 -0.4944 3.2339 0
M  V30 13 H 0.4084 -0.4009 4.4877 0
M  V30 14 H -1.6125 -0.3971 0.3558 0
M  V30 15 H 2.0268 1.4233 1.8149 0
M  V30 16 H 2.7067 1.7259 -0.559 0
M  V30 17 H -0.7734 0.5201 -3.1428 0
M  V30 18 H -2.0796 0.0217 -2.078 0
M  V30 19 H -1.3429 -1.8572 -3.5342 0
M  V30 20 H -1.0096 -2.2503 -1.8388 0
M  V30 21 H 0.3085 -1.7341 -2.9018 0
M  V30 END ATOM
M  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 8 9
M  V30 12 1 3 12
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 10 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2761171

>  <SMILES>
CCC1=NC=CC(=C1)C(N)=S

>  <DRUGBANK_ID>
DB00609

$$$$
DB00587
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 -1.4437 -5.7845 -2.5677 0
M  V30 2 C -0.241 -4.7287 -1.8953 0
M  V30 3 C -0.5455 -7.1502 -2.0691 0
M  V30 4 N 0.7667 -5.3721 -1.3327 0
M  V30 5 C -0.3281 -3.3041 -1.9443 0
M  V30 6 C 0.5997 -6.7373 -1.4295 0
M  V30 7 C -1.355 -2.6042 -2.4539 0
M  V30 8 C 1.6401 -7.7555 -0.8451 0
M  V30 9 C -1.3906 -1.1338 -2.4784 0
M  V30 10 C 2.9912 -7.1507 -0.3939 0
M  V30 11 C 1.3944 -8.1284 0.6373 0
M  V30 12 C -0.9924 -0.359 -1.3776 0
M  V30 13 C -1.8892 -0.4891 -3.6141 0
M  V30 14 C 2.4142 -7.0424 1.0307 0
M  V30 15 C -1.0583 1.0419 -1.4146 0
M  V30 16 C -1.9634 0.9027 -3.657 0
M  V30 17 N -0.6416 1.7378 -0.2602 0
M  V30 18 C -1.5492 1.6648 -2.5619 0
M  V30 19 C -0.4481 3.1046 -0.126 0
M  V30 20 O -0.5779 3.9428 -1.0085 0
M  V30 21 C -0.0181 3.4643 1.2925 0
M  V30 22 C 0.1051 4.9826 1.5976 0
M  V30 23 C 1.0794 5.6341 0.6121 0
M  V30 24 C -1.2686 5.7047 1.4814 0
M  V30 25 C 0.723 5.1186 3.0214 0
M  V30 26 O 1.012 6.7653 0.1582 0
M  V30 27 O 2.1432 4.86 0.3141 0
M  V30 28 C -2.3699 5.1846 2.3972 0
M  V30 29 C 0.8408 6.5399 3.5621 0
M  V30 30 H -0.8894 -8.156 -2.2615 0
M  V30 31 H 0.5322 -2.7856 -1.53 0
M  V30 32 H -2.2199 -3.0873 -2.9001 0
M  V30 33 H 1.7557 -8.6228 -1.5059 0
M  V30 34 H 3.2972 -6.2072 -0.854 0
M  V30 35 H 3.8271 -7.8567 -0.4715 0
M  V30 36 H 0.3817 -7.983 1.0241 0
M  V30 37 H 1.7197 -9.1451 0.8881 0
M  V30 38 H -0.6329 -0.8571 -0.4807 0
M  V30 39 H -2.2167 -1.062 -4.4788 0
M  V30 40 H 1.9612 -6.0697 1.2532 0
M  V30 41 H 3.099 -7.3067 1.8404 0
M  V30 42 H -2.3467 1.4004 -4.5445 0
M  V30 43 H -0.4252 1.1656 0.5463 0
M  V30 44 H -1.6338 2.7448 -2.6343 0
M  V30 45 H 0.948 2.9679 1.4591 0
M  V30 46 H -0.7198 2.9937 1.9921 0
M  V30 47 H -1.635 5.6554 0.4491 0
M  V30 48 H -1.1431 6.7774 1.6759 0
M  V30 49 H 1.73 4.6802 3.0232 0
M  V30 50 H 0.1382 4.5281 3.7377 0
M  V30 51 H 2.6325 5.4015 -0.3415 0
M  V30 52 H -2.0814 5.2356 3.4504 0
M  V30 53 H -3.2714 5.7942 2.2732 0
M  V30 54 H -2.6411 4.1529 2.1571 0
M  V30 55 H 1.4231 7.1804 2.8938 0
M  V30 56 H -0.1404 6.9965 3.7177 0
M  V30 57 H 1.3492 6.5248 4.5321 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 2 5 7
M  V30 7 1 6 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 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 4 6
M  V30 30 1 11 14
M  V30 31 1 16 18
M  V30 32 1 3 30
M  V30 33 1 5 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 14 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 21 45
M  V30 48 1 21 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 25 50
M  V30 53 1 27 51
M  V30 54 1 28 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 29 55
M  V30 58 1 29 56
M  V30 59 1 29 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6436135

>  <SMILES>
CCC(CC)(CC(=O)NC1=CC(\C=C\C2=NC(=CS2)C2CCC2)=CC=C1)C(O)=O

>  <DRUGBANK_ID>
DB00587

$$$$
DB00311
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 2.0007 -4.5892 -0.0833 0
M  V30 2 O 1.4331 -5.2713 -1.2245 0
M  V30 3 O 3.4217 -4.4303 0.1204 0
M  V30 4 N 1.3708 -5.3638 1.2854 0
M  V30 5 C 1.313 -2.9509 -0.0937 0
M  V30 6 S 1.7102 -1.9257 -1.3915 0
M  V30 7 N 0.5149 -2.469 0.8407 0
M  V30 8 C 0.739 -0.6888 -0.6848 0
M  V30 9 C 0.1819 -1.167 0.5046 0
M  V30 10 C 0.4868 0.6124 -1.1478 0
M  V30 11 C -0.6522 -0.31 1.2487 0
M  V30 12 C -0.3451 1.4499 -0.3944 0
M  V30 13 C -0.9088 0.991 0.7928 0
M  V30 14 O -0.5228 2.6941 -0.9367 0
M  V30 15 C -1.3551 3.6077 -0.2235 0
M  V30 16 C -1.4007 4.9079 -1.0057 0
M  V30 17 H 1.2406 -4.6922 2.0447 0
M  V30 18 H 0.5049 -5.842 1.0355 0
M  V30 19 H 0.9282 0.968 -2.0747 0
M  V30 20 H -1.0941 -0.6632 2.1756 0
M  V30 21 H -1.5573 1.6173 1.3976 0
M  V30 22 H -0.9395 3.8033 0.7716 0
M  V30 23 H -2.3715 3.207 -0.1358 0
M  V30 24 H -2.029 5.6459 -0.4992 0
M  V30 25 H -0.394 5.3221 -1.1242 0
M  V30 26 H -1.7962 4.7383 -2.0127 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 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 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 8 9
M  V30 17 1 12 13
M  V30 18 1 4 17
M  V30 19 1 4 18
M  V30 20 1 10 19
M  V30 21 1 11 20
M  V30 22 1 13 21
M  V30 23 1 15 22
M  V30 24 1 15 23
M  V30 25 1 16 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3295

>  <SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00311

$$$$
DB00252
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 -3.8499 1.6829 -0.2402 0
M  V30 2 C -2.7541 1.2574 -0.5576 0
M  V30 3 N -2.2517 1.2093 -1.8073 0
M  V30 4 N -1.8294 0.753 0.3132 0
M  V30 5 C -0.9927 0.69 -1.7993 0
M  V30 6 C -0.6031 0.3118 -0.3338 0
M  V30 7 O -0.3107 0.5611 -2.809 0
M  V30 8 C -0.3949 -1.207 -0.2369 0
M  V30 9 C 0.5623 1.1178 0.2568 0
M  V30 10 C -1.3124 -2.0594 0.4048 0
M  V30 11 C 0.7482 -1.79 -0.8186 0
M  V30 12 C 0.9352 0.9096 1.6021 0
M  V30 13 C 1.2806 2.0757 -0.4791 0
M  V30 14 C -1.0877 -3.4374 0.4705 0
M  V30 15 C 0.9702 -3.1668 -0.7513 0
M  V30 16 C 1.9821 1.6279 2.1832 0
M  V30 17 C 2.3283 2.794 0.1054 0
M  V30 18 C 0.0528 -3.9896 -0.1052 0
M  V30 19 C 2.6778 2.571 1.4342 0
M  V30 20 H -2.7385 1.5264 -2.6272 0
M  V30 21 H -1.9931 0.7411 1.3087 0
M  V30 22 H -2.2209 -1.6708 0.8592 0
M  V30 23 H 1.4793 -1.1699 -1.3373 0
M  V30 24 H 0.4135 0.1718 2.2096 0
M  V30 25 H 1.0506 2.2836 -1.5219 0
M  V30 26 H -1.8082 -4.0812 0.9694 0
M  V30 27 H 1.8591 -3.595 -1.2077 0
M  V30 28 H 2.2555 1.448 3.2199 0
M  V30 29 H 2.8738 3.5288 -0.4819 0
M  V30 30 H 0.2244 -5.0616 -0.0549 0
M  V30 31 H 3.4939 3.1305 1.8839 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 5 6
M  V30 20 1 15 18
M  V30 21 1 17 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 10 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 13 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 33 1 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1775

>  <SMILES>
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00252

$$$$
DB00703
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 2.4237 -0.5011 -2.2564 0
M  V30 2 O 2.1834 0.358 -3.3954 0
M  V30 3 O 3.6265 -0.4027 -1.4579 0
M  V30 4 N 2.4318 -2.0749 -2.8825 0
M  V30 5 C 1.0401 -0.3246 -1.1565 0
M  V30 6 S 0.7359 1.1632 -0.2623 0
M  V30 7 N 0.2003 -1.3069 -0.9727 0
M  V30 8 C -0.6942 0.3916 0.4151 0
M  V30 9 N -0.7565 -0.8944 -0.0784 0
M  V30 10 N -1.5283 0.9207 1.2495 0
M  V30 11 C -1.8391 -1.8067 0.2286 0
M  V30 12 C -1.3539 2.2323 1.6008 0
M  V30 13 O -1.5609 3.1773 0.8478 0
M  V30 14 C -0.9621 2.4317 3.0401 0
M  V30 15 H 2.2379 -2.0402 -3.8848 0
M  V30 16 H 3.3281 -2.5168 -2.6718 0
M  V30 17 H -2.7681 -1.4629 -0.2371 0
M  V30 18 H -1.9926 -1.8742 1.3106 0
M  V30 19 H -1.6257 -2.8155 -0.1405 0
M  V30 20 H -0.1093 1.7935 3.2871 0
M  V30 21 H -0.6732 3.4741 3.2009 0
M  V30 22 H -1.809 2.1883 3.6867 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 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 8 9
M  V30 15 1 4 15
M  V30 16 1 4 16
M  V30 17 1 11 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 20 1 14 20
M  V30 21 1 14 21
M  V30 22 1 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5376308

>  <SMILES>
CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00703

$$$$
DB00156
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.998 -2.3812 -0.5373 0
M  V30 2 C -1.4411 -1.3268 -0.0355 0
M  V30 3 O -2.4148 -1.0866 0.7504 0 CHG=-1
M  V30 4 C -0.7145 -0.0092 -0.39 0 CFG=1
M  V30 5 N -1.472 1.1728 0.2107 0 CHG=1
M  V30 6 C 0.6728 -0.0408 0.2666 0 CFG=2
M  V30 7 O 1.0168 1.3135 0.652 0
M  V30 8 C 1.7476 -0.5707 -0.6741 0
M  V30 9 H -0.6786 0.1733 -1.4678 0
M  V30 10 H -0.8003 1.7847 0.6892 0
M  V30 11 H -2.0595 1.6484 -0.4699 0
M  V30 12 H -2.1021 0.6933 0.8935 0
M  V30 13 H 0.6646 -0.6366 1.187 0
M  V30 14 H 1.9237 1.2725 1.0154 0
M  V30 15 H 1.5417 -1.5966 -0.9905 0
M  V30 16 H 2.7268 -0.5518 -0.1835 0
M  V30 17 H 1.8332 0.062 -1.5642 0
M  V30 END ATOM
M  V30 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 4 9
M  V30 9 1 5 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 8 15
M  V30 15 1 8 16
M  V30 16 1 8 17
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>
6971019

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

>  <DRUGBANK_ID>
DB00156

$$$$
DB00787
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 4.644 0.0 -0.1571 0
M  V30 2 C 3.4466 -0.0059 0.1087 0
M  V30 3 N 2.9479 -0.5368 1.305 0
M  V30 4 C 2.4354 0.5344 -0.812 0
M  V30 5 C 1.6694 -0.5064 1.5438 0
M  V30 6 N 2.5688 1.0916 -2.066 0
M  V30 7 C 1.1144 0.5185 -0.4491 0
M  V30 8 N 0.7063 0.0178 0.7229 0
M  V30 9 N 1.1656 -1.0314 2.6796 0
M  V30 10 C 1.339 1.4008 -2.4297 0
M  V30 11 N 0.4077 1.0641 -1.4699 0
M  V30 12 C -1.0174 1.2989 -1.6206 0
M  V30 13 O -1.7518 0.8685 -0.4762 0
M  V30 14 C -2.2608 -0.4635 -0.6077 0
M  V30 15 C -2.891 -0.8656 0.7245 0
M  V30 16 O -1.8889 -0.9311 1.7478 0
M  V30 17 H -0.2676 0.0036 1.0256 0
M  V30 18 H 1.8084 -1.4562 3.3341 0
M  V30 19 H 0.1723 -1.1694 2.7985 0
M  V30 20 H 1.0651 1.867 -3.368 0
M  V30 21 H -1.1466 2.382 -1.7142 0
M  V30 22 H -1.3589 0.8105 -2.5402 0
M  V30 23 H -1.4452 -1.1494 -0.861 0
M  V30 24 H -3.0164 -0.4821 -1.4001 0
M  V30 25 H -3.634 -0.1237 1.0347 0
M  V30 26 H -3.3642 -1.8485 0.6449 0
M  V30 27 H -2.378 -1.0795 2.579 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 7 8
M  V30 17 1 10 11
M  V30 18 1 8 17
M  V30 19 1 9 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 12 21
M  V30 23 1 12 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 16 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2022

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2

>  <DRUGBANK_ID>
DB00787

$$$$
DB00457
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.831 3.505 -4.702 0
M  V30 2 C -1.4069 3.7534 -3.5727 0
M  V30 3 N -0.5845 2.8387 -2.9037 0
M  V30 4 C -1.7521 4.9898 -2.8935 0
M  V30 5 C -0.2269 1.5837 -3.5714 0
M  V30 6 C -0.2482 2.9206 -1.4751 0
M  V30 7 O -3.0689 5.3719 -2.8914 0
M  V30 8 C -1.0029 5.958 -2.247 0
M  V30 9 C -0.6114 0.359 -2.7232 0
M  V30 10 C 0.5406 1.7108 -0.9321 0
M  V30 11 C -3.1515 6.5511 -2.2264 0
M  V30 12 C -1.9074 6.9556 -1.808 0
M  V30 13 N -0.05 0.4552 -1.3762 0
M  V30 14 C 0.0195 -0.671 -0.5938 0
M  V30 15 N -0.5592 -1.7948 -1.0349 0
M  V30 16 N 0.6605 -0.6002 0.5808 0
M  V30 17 C -0.4981 -2.8855 -0.2614 0
M  V30 18 C 0.7422 -1.6993 1.3373 0
M  V30 19 N -1.1235 -4.0062 -0.7891 0
M  V30 20 C 0.1757 -2.9138 0.96 0
M  V30 21 C 1.421 -1.6275 2.5476 0
M  V30 22 C 0.3154 -4.0518 1.7938 0
M  V30 23 C 1.5592 -2.7381 3.3891 0
M  V30 24 C 1.0045 -3.9691 3.0042 0
M  V30 25 O 2.218 -2.7227 4.5935 0
M  V30 26 O 1.1845 -5.015 3.872 0
M  V30 27 C 2.7931 -1.4947 5.0172 0
M  V30 28 C 0.7227 -6.2966 3.4699 0
M  V30 29 H -0.689 1.5041 -4.5599 0
M  V30 30 H 0.859 1.6082 -3.7243 0
M  V30 31 H -1.1928 3.0182 -0.926 0
M  V30 32 H 0.3379 3.8262 -1.2997 0
M  V30 33 H 0.0712 5.9571 -2.1293 0
M  V30 34 H -1.704 0.2909 -2.653 0
M  V30 35 H -0.2442 -0.535 -3.2416 0
M  V30 36 H 0.5658 1.8018 0.1603 0
M  V30 37 H 1.5775 1.758 -1.2871 0
M  V30 38 H -4.1446 6.9713 -2.1447 0
M  V30 39 H -1.6802 7.8655 -1.2704 0
M  V30 40 H -1.5326 -3.8175 -1.6971 0
M  V30 41 H -1.672 -4.5747 -0.1616 0
M  V30 42 H 1.8464 -0.6652 2.8139 0
M  V30 43 H -0.1171 -4.9895 1.4639 0
M  V30 44 H 3.57 -1.1617 4.3213 0
M  V30 45 H 3.2682 -1.6654 5.9881 0
M  V30 46 H 2.026 -0.7253 5.1537 0
M  V30 47 H -0.3672 -6.3073 3.3665 0
M  V30 48 H 0.9886 -7.0099 4.256 0
M  V30 49 H 1.2117 -6.6223 2.546 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 10 13
M  V30 29 2 11 12
M  V30 30 1 18 20
M  V30 31 2 23 24
M  V30 32 1 5 29
M  V30 33 1 5 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 19 40
M  V30 44 1 19 41
M  V30 45 1 21 42
M  V30 46 1 22 43
M  V30 47 1 27 44
M  V30 48 1 27 45
M  V30 49 1 27 46
M  V30 50 1 28 47
M  V30 51 1 28 48
M  V30 52 1 28 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4893

>  <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1

>  <DRUGBANK_ID>
DB00457

$$$$
DB00132
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2316 -2.8599 -7.2783 0
M  V30 2 C -0.5532 -3.3825 -6.5054 0
M  V30 3 O -1.7142 -3.9017 -6.946 0
M  V30 4 C -0.3866 -3.5081 -5.0191 0
M  V30 5 C -1.1457 -2.401 -4.296 0
M  V30 6 C -0.9552 -2.4977 -2.7815 0
M  V30 7 C -1.7917 -1.484 -1.9934 0
M  V30 8 C -1.3526 -0.0339 -2.2128 0
M  V30 9 C -2.1886 0.9802 -1.4239 0
M  V30 10 C -2.0071 0.8706 0.0916 0
M  V30 11 C -2.7591 1.9581 0.8061 0
M  V30 12 C -2.2447 3.0062 1.4709 0
M  V30 13 C -0.7975 3.3774 1.6271 0
M  V30 14 C -0.3537 3.2392 3.0552 0
M  V30 15 C 0.5521 2.3831 3.5584 0
M  V30 16 C 1.3268 1.3238 2.8286 0
M  V30 17 C 2.7909 1.6572 2.802 0
M  V30 18 C 3.8032 0.9953 3.3869 0
M  V30 19 C 3.728 -0.2554 4.2138 0
M  V30 20 C 4.0874 0.0215 5.6654 0
M  V30 21 H -1.6941 -3.7418 -7.9129 0
M  V30 22 H 0.6848 -3.4592 -4.7934 0
M  V30 23 H -0.7289 -4.5012 -4.7064 0
M  V30 24 H -2.2134 -2.4641 -4.54 0
M  V30 25 H -0.7965 -1.4291 -4.6628 0
M  V30 26 H 0.1053 -2.3729 -2.5317 0
M  V30 27 H -1.2409 -3.5041 -2.4508 0
M  V30 28 H -1.7014 -1.7369 -0.9311 0
M  V30 29 H -2.8502 -1.5957 -2.2574 0
M  V30 30 H -1.4423 0.2199 -3.2749 0
M  V30 31 H -0.2942 0.0776 -1.9482 0
M  V30 32 H -3.2482 0.8634 -1.6846 0
M  V30 33 H -1.8952 1.9868 -1.7495 0
M  V30 34 H -2.3927 -0.0896 0.452 0
M  V30 35 H -0.9422 0.8858 0.3396 0
M  V30 36 H -3.8441 1.8571 0.7874 0
M  V30 37 H -2.9477 3.6914 1.9444 0
M  V30 38 H -0.1571 2.8185 0.9414 0
M  V30 39 H -0.6818 4.4285 1.3341 0
M  V30 40 H -0.8214 3.9354 3.7511 0
M  V30 41 H 0.7534 2.4367 4.6284 0
M  V30 42 H 1.1309 0.3656 3.3181 0
M  V30 43 H 0.9856 1.2034 1.7968 0
M  V30 44 H 3.0414 2.552 2.2318 0
M  V30 45 H 4.8073 1.3981 3.2535 0
M  V30 46 H 2.7396 -0.7207 4.1715 0
M  V30 47 H 4.4313 -0.9871 3.7996 0
M  V30 48 H 4.0527 -0.9053 6.2469 0
M  V30 49 H 5.0971 0.4368 5.753 0
M  V30 50 H 3.3858 0.731 6.1174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 5 24
M  V30 24 1 5 25
M  V30 25 1 6 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 7 29
M  V30 29 1 8 30
M  V30 30 1 8 31
M  V30 31 1 9 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 12 37
M  V30 37 1 13 38
M  V30 38 1 13 39
M  V30 39 1 14 40
M  V30 40 1 15 41
M  V30 41 1 16 42
M  V30 42 1 16 43
M  V30 43 1 17 44
M  V30 44 1 18 45
M  V30 45 1 19 46
M  V30 46 1 19 47
M  V30 47 1 20 48
M  V30 48 1 20 49
M  V30 49 1 20 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5280934

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

>  <DRUGBANK_ID>
DB00132

$$$$
DB00566
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 -0.2531 2.2796 0.0 0
M  V30 2 C -0.4132 0.4722 0.3572 0 CFG=2
M  V30 3 C -0.191 0.302 1.8462 0
M  V30 4 C 0.6009 -0.3739 -0.4179 0 CFG=1
M  V30 5 O 0.8073 0.6268 2.4707 0
M  V30 6 O -1.2376 -0.2671 2.4769 0
M  V30 7 S 0.4022 -2.1847 -0.1001 0
M  V30 8 C 0.4758 -0.1593 -1.9126 0
M  V30 9 O 1.3597 0.2303 -2.6589 0
M  V30 10 O -0.7435 -0.4632 -2.408 0
M  V30 11 H 0.9097 2.4571 0.652 0
M  V30 12 H -1.4428 0.1976 0.1009 0
M  V30 13 H 1.6256 -0.1198 -0.1214 0
M  V30 14 H -0.9622 -0.3188 3.4174 0
M  V30 15 H -0.7624 -2.3173 -0.7578 0
M  V30 16 H -0.6607 -0.2784 -3.3692 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 2 8 9
M  V30 9 1 8 10
M  V30 10 1 1 11
M  V30 11 1 2 12
M  V30 12 1 4 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 10 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2724354

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

>  <DRUGBANK_ID>
DB00566

$$$$
DB00766
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 1.5286 -3.0589 -0.2412 0
M  V30 2 C 0.4612 -2.5251 -0.4217 0
M  V30 3 N 0.1341 -1.3755 -1.0637 0
M  V30 4 C -0.9857 -2.7146 0.0625 0
M  V30 5 C 0.8323 -0.1323 -0.8615 0 CFG=2
M  V30 6 C -1.2131 -1.3055 -0.5131 0 CFG=1
M  V30 7 C -0.0875 0.5238 0.1612 0
M  V30 8 C 0.8525 0.6743 -2.1574 0
M  V30 9 O -1.2844 -0.1802 0.396 0
M  V30 10 C 0.2033 1.6368 0.8526 0
M  V30 11 O -0.0449 0.7801 -2.9806 0
M  V30 12 O 2.0075 1.3556 -2.3318 0
M  V30 13 C -0.6744 2.2761 1.8746 0
M  V30 14 O 0.0461 2.3312 3.0955 0
M  V30 15 H -1.5219 -3.523 -0.4402 0
M  V30 16 H -1.0849 -2.8036 1.1467 0
M  V30 17 H 1.8376 -0.3146 -0.4701 0
M  V30 18 H -1.9866 -1.2477 -1.2867 0
M  V30 19 H 1.148 2.1457 0.6709 0
M  V30 20 H 1.8817 1.8227 -3.1853 0
M  V30 21 H -1.6132 1.741 2.0436 0
M  V30 22 H -0.9145 3.2996 1.5719 0
M  V30 23 H 0.18 1.4105 3.3788 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 4 6
M  V30 15 1 7 9
M  V30 16 1 4 15
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 6 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 24 1 14 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>
5280980

>  <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO

>  <DRUGBANK_ID>
DB00766

$$$$
DB00389
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 1.9075 2.2257 -1.1919 0
M  V30 2 C 1.2707 1.4002 0.1036 0
M  V30 3 N 0.4742 0.1883 0.1156 0
M  V30 4 N 1.3978 1.7478 1.4844 0
M  V30 5 C 0.0438 -0.5871 -0.9659 0
M  V30 6 C 0.1864 -0.1017 1.4444 0
M  V30 7 C 0.7309 0.817 2.2467 0
M  V30 8 C 2.0971 2.8779 2.0643 0
M  V30 9 O 0.2761 -0.3597 -2.1472 0
M  V30 10 O -0.6959 -1.669 -0.5611 0
M  V30 11 C -1.1816 -2.5291 -1.6031 0
M  V30 12 C -2.5038 -2.0107 -2.1368 0
M  V30 13 H -0.3995 -0.9619 1.7327 0
M  V30 14 H 0.6914 0.8772 3.3245 0
M  V30 15 H 2.5635 3.5028 1.3009 0
M  V30 16 H 2.8724 2.5041 2.7399 0
M  V30 17 H 1.382 3.4827 2.6303 0
M  V30 18 H -1.3293 -3.5177 -1.156 0
M  V30 19 H -0.4415 -2.6473 -2.4026 0
M  V30 20 H -2.9125 -2.6921 -2.8884 0
M  V30 21 H -3.2305 -1.9035 -1.3247 0
M  V30 22 H -2.3851 -1.0215 -2.59 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 10 11
M  V30 11 1 11 12
M  V30 12 2 6 7
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 11 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
31072

>  <SMILES>
CCOC(=O)N1C=CN(C)C1=S

>  <DRUGBANK_ID>
DB00389

$$$$
DB00151
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.0866 -0.5614 -0.401 0
M  V30 2 C -0.429 -1.1442 0.1192 0
M  V30 3 C 0.5962 -0.0216 0.2552 0 CFG=2
M  V30 4 N -0.0408 1.2588 0.7761 0 CHG=1
M  V30 5 C 1.3419 0.2863 -1.0689 0
M  V30 6 O 1.7786 -0.6783 -1.7295 0
M  V30 7 O 1.3869 1.5495 -1.2412 0 CHG=-1
M  V30 8 H -2.5292 -1.7494 -0.8458 0
M  V30 9 H -0.1013 -1.918 -0.5812 0
M  V30 10 H -0.5652 -1.6295 1.0918 0
M  V30 11 H 1.3633 -0.2916 0.9904 0
M  V30 12 H -1.0246 1.3096 0.4882 0
M  V30 13 H 0.4516 1.9721 0.1801 0
M  V30 14 H 0.116 1.4647 1.7596 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 1 8
M  V30 8 1 2 9
M  V30 9 1 2 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6419722

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

>  <DRUGBANK_ID>
DB00151

$$$$
DB00398
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 9.0012 -2.5886 -0.8892 0
M  V30 2 C 7.433 -1.9113 -1.136 0
M  V30 3 C 6.4998 -1.7928 -0.1008 0
M  V30 4 C 7.1141 -1.4804 -2.4264 0
M  V30 5 C 5.2405 -1.2245 -0.3879 0
M  V30 6 C 6.8122 -2.2591 1.2954 0
M  V30 7 C 5.8628 -0.9214 -2.6944 0
M  V30 8 C 4.9206 -0.7777 -1.6735 0
M  V30 9 F 5.7804 -2.0831 2.1704 0
M  V30 10 F 7.1071 -3.5878 1.3558 0
M  V30 11 F 7.8704 -1.6062 1.8505 0
M  V30 12 N 3.6722 -0.22 -2.0132 0
M  V30 13 C 2.7643 0.3661 -1.1412 0
M  V30 14 O 2.9616 0.5257 0.0565 0
M  V30 15 N 1.6171 0.7547 -1.8172 0
M  V30 16 C 0.4638 1.3428 -1.2581 0
M  V30 17 C 0.1496 1.2864 0.1021 0
M  V30 18 C -0.42 1.9865 -2.1347 0
M  V30 19 C -1.0263 1.871 0.5837 0
M  V30 20 C -1.5944 2.5741 -1.6564 0
M  V30 21 C -1.9037 2.4978 -0.3009 0
M  V30 22 O -3.0566 3.1156 0.1237 0
M  V30 23 C -3.9294 2.361 0.8753 0
M  V30 24 C -4.2934 1.0625 0.5348 0
M  V30 25 C -4.508 2.9826 1.9776 0
M  V30 26 C -5.2119 0.4228 1.3517 0
M  V30 27 C -5.4153 2.2609 2.7332 0
M  V30 28 N -5.7824 0.9923 2.4542 0
M  V30 29 C -5.6396 -0.9787 1.0343 0
M  V30 30 O -5.2116 -1.5755 0.0534 0
M  V30 31 N -6.5425 -1.511 1.9293 0
M  V30 32 C -7.0817 -2.8346 1.7866 0
M  V30 33 H 7.8395 -1.5757 -3.2315 0
M  V30 34 H 4.5099 -1.1491 0.4163 0
M  V30 35 H 5.6456 -0.591 -3.707 0
M  V30 36 H 3.458 -0.1711 -2.9966 0
M  V30 37 H 1.6172 0.6562 -2.8195 0
M  V30 38 H 0.7989 0.7862 0.815 0
M  V30 39 H -0.2037 2.051 -3.1976 0
M  V30 40 H -1.2424 1.832 1.6477 0
M  V30 41 H -2.2679 3.0825 -2.3408 0
M  V30 42 H -3.887 0.562 -0.3367 0
M  V30 43 H -4.2518 4.0026 2.242 0
M  V30 44 H -5.8866 2.7008 3.6083 0
M  V30 45 H -6.8379 -0.9042 2.6903 0
M  V30 46 H -6.29 -3.5345 1.5065 0
M  V30 47 H -7.8464 -2.8191 1.0057 0
M  V30 48 H -7.5283 -3.1352 2.7371 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 7 8
M  V30 33 1 20 21
M  V30 34 1 27 28
M  V30 35 1 4 33
M  V30 36 1 5 34
M  V30 37 1 7 35
M  V30 38 1 12 36
M  V30 39 1 15 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 46 1 27 44
M  V30 47 1 31 45
M  V30 48 1 32 46
M  V30 49 1 32 47
M  V30 50 1 32 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
216239

>  <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

>  <DRUGBANK_ID>
DB00398

$$$$
DB00244
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0905 0.5451 2.9622 0
M  V30 2 C -0.536 -0.2293 2.1998 0
M  V30 3 O -0.1061 -1.4348 2.6073 0
M  V30 4 C -0.2738 0.0526 0.7723 0
M  V30 5 C -0.6742 1.2791 0.2273 0
M  V30 6 C 0.3682 -0.8885 -0.0471 0
M  V30 7 O -1.3066 2.2587 0.9461 0
M  V30 8 C -0.4384 1.5586 -1.1147 0
M  V30 9 C 0.616 -0.6121 -1.3947 0
M  V30 10 C 0.2013 0.614 -1.9204 0
M  V30 11 N 1.2332 -1.5485 -2.2021 0
M  V30 12 H -0.3468 -1.4755 3.5568 0
M  V30 13 H 0.6788 -1.8449 0.3652 0
M  V30 14 H -1.4203 1.9496 1.8711 0
M  V30 15 H -0.7536 2.5099 -1.5352 0
M  V30 16 H 0.3734 0.8475 -2.968 0
M  V30 17 H 1.4416 -1.3375 -3.1687 0
M  V30 18 H 1.5651 -2.4238 -1.8208 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 10
M  V30 12 1 3 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 11 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4075

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

>  <DRUGBANK_ID>
DB00244

$$$$
DB00161
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 0.0 0.0 2.8374 0
M  V30 2 C -0.0936 0.8716 1.9508 0
M  V30 3 O 0.1667 2.1221 1.9257 0 CHG=-1
M  V30 4 C -0.6124 0.4385 0.5437 0 CFG=1
M  V30 5 N -0.3756 1.5888 -0.4223 0 CHG=1
M  V30 6 C -0.0493 -0.8792 -0.0045 0
M  V30 7 C 1.4734 -0.8696 -0.1729 0
M  V30 8 C -0.7176 -1.2739 -1.3248 0
M  V30 9 H -1.704 0.3709 0.6323 0
M  V30 10 H -1.1723 1.8277 -1.0092 0
M  V30 11 H -0.2193 2.3694 0.2689 0
M  V30 12 H 0.5097 1.5265 -0.924 0
M  V30 13 H -0.2843 -1.6669 0.7236 0
M  V30 14 H 1.8299 -1.8658 -0.4576 0
M  V30 15 H 1.9762 -0.5972 0.76 0
M  V30 16 H 1.7977 -0.1727 -0.9517 0
M  V30 17 H -0.3824 -2.2666 -1.6441 0
M  V30 18 H -1.8064 -1.3109 -1.2137 0
M  V30 19 H -0.4802 -0.5683 -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 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 4 9
M  V30 9 1 5 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6971018

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

>  <DRUGBANK_ID>
DB00161

$$$$
DB00808
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.375 -5.3293 2.2931 0
M  V30 2 C -1.6524 -3.8378 1.809 0
M  V30 3 C -0.2765 -3.639 1.6725 0
M  V30 4 C -2.5272 -2.7707 1.5639 0
M  V30 5 S 0.8784 -4.944 1.9458 0
M  V30 6 C 0.2191 -2.3828 1.2871 0
M  V30 7 C -2.0383 -1.5184 1.1789 0
M  V30 8 O 0.4729 -6.1061 1.1931 0
M  V30 9 O 2.2194 -4.413 1.8547 0
M  V30 10 N 0.6728 -5.3029 3.572 0
M  V30 11 C -0.6614 -1.3244 1.0298 0
M  V30 12 C -0.0914 -0.0072 0.6358 0
M  V30 13 O 1.0003 0.3204 1.0877 0
M  V30 14 N -0.867 0.7317 -0.2413 0
M  V30 15 N -0.4338 1.9497 -0.7291 0
M  V30 16 C 0.3775 1.9939 -1.8738 0
M  V30 17 C -0.0569 3.0858 0.1248 0 CFG=1
M  V30 18 C 1.0612 3.2113 -1.9634 0
M  V30 19 C 0.5433 1.0287 -2.852 0
M  V30 20 C 0.6986 4.0806 -0.7997 0
M  V30 21 C -1.2911 3.7174 0.7531 0
M  V30 22 C 1.9091 3.4972 -3.0209 0
M  V30 23 C 1.4025 1.2977 -3.9227 0
M  V30 24 C 2.0796 2.5243 -4.0065 0
M  V30 25 H -3.6012 -2.9066 1.6825 0
M  V30 26 H 1.292 -2.2188 1.18 0
M  V30 27 H -2.7426 -0.7034 1.0316 0
M  V30 28 H 1.5442 -5.1323 4.076 0
M  V30 29 H 0.3147 -6.2536 3.6755 0
M  V30 30 H -1.7238 0.3871 -0.656 0
M  V30 31 H 0.6286 2.7634 0.9178 0
M  V30 32 H 0.0249 0.0792 -2.7951 0
M  V30 33 H 1.5837 4.4851 -0.2992 0
M  V30 34 H 0.0567 4.9026 -1.1345 0
M  V30 35 H -1.7991 3.0063 1.4133 0
M  V30 36 H -1.0175 4.5956 1.3468 0
M  V30 37 H -2.0123 4.0309 -0.0097 0
M  V30 38 H 2.4302 4.4466 -3.0829 0
M  V30 39 H 1.5487 0.5488 -4.697 0
M  V30 40 H 2.7436 2.7158 -4.8459 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 22 24
M  V30 24 1 7 11
M  V30 25 1 18 20
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 14 30
M  V30 33 1 17 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 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3702

>  <SMILES>
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00808

$$$$
DB00660
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4734 -4.6597 0.4731 0
M  V30 2 C -2.3782 -4.2212 0.1718 0
M  V30 3 O -2.1118 -2.9221 -0.142 0
M  V30 4 N -1.2285 -4.9523 0.1203 0
M  V30 5 C -0.7485 -2.8343 -0.6101 0 CFG=2
M  V30 6 C -0.1065 -4.1227 -0.1371 0
M  V30 7 C -0.0667 -1.5946 -0.0351 0
M  V30 8 O -0.5591 -0.4462 -0.7311 0
M  V30 9 C -0.0428 0.7699 -0.3763 0
M  V30 10 C 0.8937 1.0037 0.6316 0
M  V30 11 C -0.5355 1.8474 -1.1173 0
M  V30 12 C 1.346 2.3059 0.8951 0
M  V30 13 C -0.0973 3.1541 -0.8703 0
M  V30 14 C 0.8326 3.3759 0.1509 0
M  V30 15 C 2.3198 2.5589 2.0088 0
M  V30 16 C -0.6682 4.3046 -1.6447 0
M  V30 17 H -1.2286 -5.9345 0.3609 0
M  V30 18 H -0.7901 -2.7835 -1.7049 0
M  V30 19 H 0.5436 -4.5766 -0.8894 0
M  V30 20 H 0.4494 -4.0079 0.7988 0
M  V30 21 H 1.0162 -1.6727 -0.1878 0
M  V30 22 H -0.3019 -1.5037 1.0322 0
M  V30 23 H 1.2848 0.1923 1.236 0
M  V30 24 H -1.2754 1.6596 -1.8927 0
M  V30 25 H 1.1591 4.391 0.3699 0
M  V30 26 H 2.9353 3.4398 1.7978 0
M  V30 27 H 3.0006 1.7102 2.1322 0
M  V30 28 H 1.7807 2.7206 2.9473 0
M  V30 29 H -1.5636 4.6854 -1.1438 0
M  V30 30 H -0.9345 3.9973 -2.6615 0
M  V30 31 H 0.061 5.1168 -1.7321 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 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 13 16
M  V30 16 1 5 6
M  V30 17 1 13 14
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 7 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 14 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 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>
15459

>  <SMILES>
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1

>  <DRUGBANK_ID>
DB00660

$$$$
DB00489
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.1804 -0.4765 -3.9767 0
M  V30 2 O 4.3938 -1.011 -4.559 0
M  V30 3 O 2.1116 -1.3463 -3.5409 0
M  V30 4 N 3.696 0.516 -2.7051 0
M  V30 5 C 2.527 0.7265 -5.1126 0
M  V30 6 C 2.8361 0.6141 -1.5723 0
M  V30 7 C 2.9796 -0.2786 -0.5119 0
M  V30 8 C 1.8095 1.5545 -1.5637 0
M  V30 9 C 2.1043 -0.2135 0.575 0
M  V30 10 C 0.9361 1.6195 -0.4757 0
M  V30 11 C 1.0745 0.7401 0.6091 0
M  V30 12 C 0.1125 0.7688 1.7781 0 CFG=1
M  V30 13 O -0.3602 2.1026 1.9993 0
M  V30 14 C -1.0901 -0.1776 1.5472 0
M  V30 15 N -2.113 0.0022 2.5986 0
M  V30 16 C -3.0655 -1.1171 2.6543 0
M  V30 17 C -3.9625 -1.1933 1.4173 0
M  V30 18 C -3.9239 -0.9359 3.9078 0
M  V30 19 H 4.6675 0.2869 -2.4863 0
M  V30 20 H 1.6483 1.1981 -4.6708 0
M  V30 21 H 3.3011 1.4633 -5.3347 0
M  V30 22 H 2.2421 0.2026 -6.0277 0
M  V30 23 H 3.7554 -1.0385 -0.5272 0
M  V30 24 H 1.6872 2.2507 -2.387 0
M  V30 25 H 2.2256 -0.9209 1.3929 0
M  V30 26 H 0.1424 2.3646 -0.4734 0
M  V30 27 H 0.6484 0.4764 2.69 0
M  V30 28 H -0.9045 2.0294 2.8046 0
M  V30 29 H -1.5466 0.0371 0.5733 0
M  V30 30 H -0.7262 -1.2121 1.5264 0
M  V30 31 H -2.6314 0.8581 2.3892 0
M  V30 32 H -2.5177 -2.0612 2.7624 0
M  V30 33 H -3.384 -1.4134 0.5146 0
M  V30 34 H -4.5028 -0.2539 1.2551 0
M  V30 35 H -4.7054 -1.9906 1.5291 0
M  V30 36 H -4.5087 -0.0098 3.8669 0
M  V30 37 H -3.3012 -0.9039 4.809 0
M  V30 38 H -4.6243 -1.7705 4.0206 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 10 11
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 5 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 17 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 18 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>
5253

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

>  <DRUGBANK_ID>
DB00489

$$$$
DB00711
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7836 1.9388 -0.465 0
M  V30 2 C 1.1247 0.9038 -0.5673 0
M  V30 3 N 0.6485 0.2444 0.5458 0
M  V30 4 N 0.7902 0.3633 -1.803 0
M  V30 5 C 0.459 1.0089 1.7744 0
M  V30 6 C 0.9667 -1.1639 0.7814 0
M  V30 7 C 1.5412 0.8302 -2.9673 0
M  V30 8 C -0.4528 -0.377 -2.0457 0
M  V30 9 C -0.5597 0.327 2.7072 0
M  V30 10 C -0.0718 -1.8254 1.7034 0
M  V30 11 C 0.9181 2.0344 -3.6545 0
M  V30 12 C -1.697 0.4898 -1.899 0
M  V30 13 N -0.2241 -1.0891 2.9772 0
M  V30 14 C -1.2449 -1.7108 3.8172 0
M  V30 15 H 1.4342 1.1015 2.2685 0
M  V30 16 H 0.118 2.0204 1.5248 0
M  V30 17 H 1.9562 -1.1902 1.2573 0
M  V30 18 H 1.0787 -1.7166 -0.1546 0
M  V30 19 H 1.6372 -0.0034 -3.6717 0
M  V30 20 H 2.5574 1.0926 -2.6499 0
M  V30 21 H -0.5394 -1.2113 -1.3488 0
M  V30 22 H -0.4148 -0.8117 -3.0506 0
M  V30 23 H -0.5929 0.8846 3.6506 0
M  V30 24 H -1.5556 0.394 2.2487 0
M  V30 25 H 0.2518 -2.8522 1.9096 0
M  V30 26 H -1.0347 -1.8787 1.1784 0
M  V30 27 H 0.7438 2.8524 -2.9486 0
M  V30 28 H -0.0386 1.7743 -4.1163 0
M  V30 29 H 1.5787 2.3995 -4.447 0
M  V30 30 H -1.6858 1.3358 -2.5907 0
M  V30 31 H -1.7848 0.8921 -0.8848 0
M  V30 32 H -2.594 -0.1027 -2.1044 0
M  V30 33 H -0.9725 -2.7464 4.0484 0
M  V30 34 H -2.2315 -1.7123 3.3403 0
M  V30 35 H -1.3259 -1.1852 4.7751 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 10 13
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 7 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 10 26
M  V30 27 1 11 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 12 32
M  V30 33 1 14 33
M  V30 34 1 14 34
M  V30 35 1 14 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3052

>  <SMILES>
CCN(CC)C(=O)N1CCN(C)CC1

>  <DRUGBANK_ID>
DB00711

$$$$
DB00554
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 -1.6324 -1.469 2.531 0
M  V30 2 O -2.1353 -0.2661 3.1579 0
M  V30 3 O -1.4649 -2.6987 3.2788 0
M  V30 4 N -0.1477 -1.1192 1.7737 0
M  V30 5 C -2.6549 -1.8277 1.1516 0
M  V30 6 C -0.2432 -0.1292 0.723 0
M  V30 7 C 0.9892 -1.0563 2.7197 0
M  V30 8 C -2.3814 -1.1616 -0.0421 0
M  V30 9 C -3.6692 -2.785 1.2611 0
M  V30 10 C -1.2985 -0.1584 -0.1231 0
M  V30 11 C 0.868 0.8672 0.5433 0
M  V30 12 C -3.1918 -1.4603 -1.1481 0
M  V30 13 C -4.4552 -3.0712 0.1488 0
M  V30 14 O -1.4759 0.7444 -1.1616 0
M  V30 15 O 1.2347 1.5673 1.479 0
M  V30 16 N 1.3837 0.8656 -0.729 0
M  V30 17 C -4.2186 -2.4073 -1.0538 0
M  V30 18 C 2.3971 1.6677 -1.2521 0
M  V30 19 N 2.6289 1.4336 -2.561 0
M  V30 20 C 3.1006 2.6183 -0.5265 0
M  V30 21 C 3.593 2.1648 -3.1644 0
M  V30 22 C 4.0886 3.3592 -1.174 0
M  V30 23 C 4.343 3.1309 -2.5193 0
M  V30 24 H 0.9013 -0.1947 3.3881 0
M  V30 25 H 1.9378 -1.0015 2.1761 0
M  V30 26 H 1.0361 -1.9691 3.3218 0
M  V30 27 H -3.8466 -3.3008 2.2023 0
M  V30 28 H -3.0306 -0.9591 -2.101 0
M  V30 29 H -5.2512 -3.8088 0.2176 0
M  V30 30 H -0.8956 1.5196 -1.0492 0
M  V30 31 H 1.0405 0.1986 -1.4112 0
M  V30 32 H -4.8335 -2.6253 -1.9242 0
M  V30 33 H 2.9128 2.8041 0.524 0
M  V30 34 H 3.7509 1.9451 -4.2166 0
M  V30 35 H 4.6539 4.1084 -0.6262 0
M  V30 36 H 5.1054 3.6902 -3.0497 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 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 8 10
M  V30 24 1 13 17
M  V30 25 1 22 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 7 26
M  V30 29 1 9 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 20 33
M  V30 36 1 21 34
M  V30 37 1 22 35
M  V30 38 1 23 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54676228

>  <SMILES>
CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O

>  <DRUGBANK_ID>
DB00554

$$$$
DB00228
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.8356 -0.0858 0.4292 0
M  V30 2 C 1.5384 -0.6615 -0.6523 0 CFG=1
M  V30 3 F 1.3663 -1.9979 -0.4491 0
M  V30 4 C 0.2193 0.0925 -0.4436 0
M  V30 5 F -0.6961 -0.3208 -1.3581 0
M  V30 6 F 0.3973 1.4228 -0.6663 0
M  V30 7 O -0.3193 -0.0598 0.85 0
M  V30 8 C -1.5925 0.5251 0.8924 0
M  V30 9 F -2.489 -0.3873 0.4524 0
M  V30 10 F -1.8792 0.7523 2.1976 0
M  V30 11 H 1.8873 -0.5265 -1.6799 0
M  V30 12 H -1.6939 1.4651 0.3396 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 2 11
M  V30 11 1 8 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>
3226

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

>  <DRUGBANK_ID>
DB00228

$$$$
DB00423
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1084 3.9855 0.0 0
M  V30 2 C -2.9001 3.4656 -0.7685 0
M  V30 3 O -2.9821 2.1538 -1.0723 0
M  V30 4 N -3.8449 4.1516 -1.447 0
M  V30 5 C -1.9898 1.3351 -0.4277 0
M  V30 6 C -2.2411 -0.1281 -0.814 0 CFG=1
M  V30 7 O -1.9405 -0.3214 -2.2064 0
M  V30 8 C -1.3873 -1.0933 0.0161 0
M  V30 9 O -0.0138 -0.761 -0.1946 0
M  V30 10 C 0.9327 -1.4523 0.5175 0
M  V30 11 C 2.26 -0.9984 0.3751 0
M  V30 12 C 0.6603 -2.5494 1.3411 0
M  V30 13 O 2.4395 0.0789 -0.4575 0
M  V30 14 C 3.2888 -1.6491 1.0644 0
M  V30 15 C 1.6953 -3.1899 2.0248 0
M  V30 16 C 3.7533 0.6066 -0.5729 0
M  V30 17 C 3.0052 -2.7406 1.8876 0
M  V30 18 H -3.9077 5.1508 -1.3295 0
M  V30 19 H -4.4591 3.662 -2.0787 0
M  V30 20 H -2.0763 1.4567 0.6582 0
M  V30 21 H -0.9996 1.6608 -0.7671 0
M  V30 22 H -3.302 -0.3695 -0.6879 0
M  V30 23 H -0.97 -0.2405 -2.2876 0
M  V30 24 H -1.5667 -2.1174 -0.3316 0
M  V30 25 H -1.6485 -0.9974 1.0765 0
M  V30 26 H -0.3452 -2.9353 1.4683 0
M  V30 27 H 4.3229 -1.3329 0.9807 0
M  V30 28 H 1.4779 -4.0426 2.6633 0
M  V30 29 H 4.1266 0.9558 0.3954 0
M  V30 30 H 3.7086 1.4708 -1.2425 0
M  V30 31 H 4.4338 -0.125 -1.0202 0
M  V30 32 H 3.8099 -3.2419 2.4198 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 8 25
M  V30 26 1 12 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 17 32
M  V30 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>
4107

>  <SMILES>
COC1=C(OCC(O)COC(N)=O)C=CC=C1

>  <DRUGBANK_ID>
DB00423

$$$$
DB00357
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1352 0.7113 2.2144 0
M  V30 2 C -0.9279 0.5579 2.0259 0
M  V30 3 N -0.1619 0.0118 3.0275 0
M  V30 4 C -0.2154 0.9146 0.6941 0 CFG=2
M  V30 5 C 1.1993 -0.1131 3.0872 0
M  V30 6 C -0.2277 -0.2962 -0.263 0
M  V30 7 C 1.1974 1.4116 1.0967 0
M  V30 8 C -1.0228 2.0813 0.0419 0
M  V30 9 O 1.7469 -0.6162 4.0644 0
M  V30 10 C 1.9747 0.368 1.8916 0
M  V30 11 C -1.3579 -1.1295 -0.3464 0
M  V30 12 C 0.8392 -0.5838 -1.1294 0
M  V30 13 C -0.4113 2.7025 -1.2096 0
M  V30 14 C -1.3954 -2.2249 -1.2182 0
M  V30 15 C 0.796 -1.6817 -1.9992 0
M  V30 16 C -0.3102 -2.5261 -2.0355 0
M  V30 17 N -0.3653 -3.5829 -2.9241 0
M  V30 18 H -0.6653 -0.2822 3.8528 0
M  V30 19 H 1.0954 2.3116 1.7203 0
M  V30 20 H 1.794 1.7126 0.2295 0
M  V30 21 H -1.1575 2.8829 0.7813 0
M  V30 22 H -2.0361 1.7414 -0.2118 0
M  V30 23 H 2.9106 0.8127 2.2483 0
M  V30 24 H 2.2339 -0.5031 1.2833 0
M  V30 25 H -2.2453 -0.9358 0.2547 0
M  V30 26 H 1.7261 0.0423 -1.1668 0
M  V30 27 H -1.0672 3.4957 -1.5845 0
M  V30 28 H 0.5615 3.1567 -1.0033 0
M  V30 29 H -0.2941 1.9693 -2.0119 0
M  V30 30 H -2.2925 -2.8376 -1.2523 0
M  V30 31 H 1.6419 -1.8651 -2.6566 0
M  V30 32 H -1.1365 -4.2351 -2.8875 0
M  V30 33 H 0.4543 -3.8463 -3.4529 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 7 10
M  V30 18 1 15 16
M  V30 19 1 3 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 10 23
M  V30 25 1 10 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2145

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

>  <DRUGBANK_ID>
DB00357

$$$$
DB00174
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 -1.9098 1.7569 -1.3747 0
M  V30 2 C -0.771 1.3143 -1.3972 0
M  V30 3 O -0.1665 1.0547 -2.5748 0
M  V30 4 C 0.0831 0.9277 -0.1911 0 CFG=1
M  V30 5 N -0.1549 1.8857 0.9105 0
M  V30 6 C -0.2667 -0.5126 0.1864 0
M  V30 7 C 0.834 -1.1851 0.9692 0
M  V30 8 O 1.7425 -0.5952 1.5396 0
M  V30 9 N 0.7249 -2.5426 1.0479 0
M  V30 10 H -0.808 1.3791 -3.2413 0
M  V30 11 H 1.1357 1.0212 -0.4831 0
M  V30 12 H -1.1432 1.8753 1.1641 0
M  V30 13 H 0.3713 1.5749 1.73 0
M  V30 14 H -1.1893 -0.5552 0.7788 0
M  V30 15 H -0.4468 -1.1087 -0.7178 0
M  V30 16 H 1.4313 -3.0414 1.5742 0
M  V30 17 H -0.0169 -3.0712 0.611 0
M  V30 END ATOM
M  V30 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 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 9 16
M  V30 16 1 9 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>
6267

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

>  <DRUGBANK_ID>
DB00174

$$$$
DB00356
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 Cl -1.4 0.4116 -3.379 0
M  V30 2 C -0.801 0.4242 -1.7644 0
M  V30 3 C -0.2567 -0.744 -1.2267 0
M  V30 4 C -0.8706 1.6156 -1.0121 0
M  V30 5 C 0.2017 -0.6615 0.0664 0
M  V30 6 C -0.3919 1.6573 0.3028 0
M  V30 7 N 0.7778 -1.6034 0.868 0
M  V30 8 C 0.1412 0.4954 0.8161 0
M  V30 9 C 1.056 -1.0123 2.0787 0
M  V30 10 O 0.664 0.3329 2.0884 0
M  V30 11 O 1.5769 -1.5785 3.0281 0
M  V30 12 H -0.2005 -1.6616 -1.7987 0
M  V30 13 H -1.2993 2.5128 -1.4538 0
M  V30 14 H -0.4388 2.5658 0.8931 0
M  V30 15 H 0.9819 -2.5661 0.6563 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 6 8
M  V30 12 1 9 10
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2733

>  <SMILES>
ClC1=CC2=C(OC(=O)N2)C=C1

>  <DRUGBANK_ID>
DB00356

$$$$
DB00770
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.3486 -5.4083 -0.9389 0
M  V30 2 C 2.7019 -4.2743 -1.2406 0
M  V30 3 C 2.2125 -3.0176 -0.5452 0 CFG=1
M  V30 4 C 3.6754 -3.9908 -2.3468 0
M  V30 5 C 2.7692 -1.9185 -1.4705 0 CFG=2
M  V30 6 C 0.6866 -3.0493 -0.3996 0
M  V30 7 C 4.0438 -2.5428 -2.0722 0 CFG=2
M  V30 8 C 3.0891 -0.6387 -0.7296 0
M  V30 9 C 0.084 -1.7715 0.1835 0
M  V30 10 O 4.3997 -1.8808 -3.2783 0
M  V30 11 C 2.5524 0.5553 -1.0304 0
M  V30 12 C -1.4021 -1.9488 0.5018 0
M  V30 13 C 2.865 1.8299 -0.3027 0 CFG=1
M  V30 14 C -2.0228 -0.6385 0.989 0
M  V30 15 O 3.2085 2.8134 -1.2708 0
M  V30 16 C 1.7094 2.3421 0.5668 0
M  V30 17 C -3.4998 -0.8182 1.3395 0
M  V30 18 C 0.4291 2.6864 -0.2053 0
M  V30 19 C -4.1302 0.5023 1.7753 0
M  V30 20 C -0.6345 3.2702 0.7285 0
M  V30 21 C -5.5763 0.3337 2.1537 0
M  V30 22 C -1.9165 3.612 -0.0297 0
M  V30 23 O -6.2327 -0.6926 2.148 0
M  V30 24 O -6.1342 1.5016 2.5301 0
M  V30 25 C -2.9565 4.2344 0.8884 0
M  V30 26 H 2.692 -2.9822 0.4412 0
M  V30 27 H 4.5485 -4.6445 -2.2807 0
M  V30 28 H 3.1849 -4.1189 -3.3161 0
M  V30 29 H 2.0578 -1.7088 -2.282 0
M  V30 30 H 0.224 -3.2543 -1.3742 0
M  V30 31 H 0.4175 -3.898 0.2428 0
M  V30 32 H 4.8879 -2.4817 -1.3735 0
M  V30 33 H 3.7988 -0.7095 0.0933 0
M  V30 34 H 0.1907 -0.9544 -0.5364 0
M  V30 35 H 0.6211 -1.4862 1.0957 0
M  V30 36 H 5.2097 -2.2971 -3.6214 0
M  V30 37 H 1.8457 0.6339 -1.8546 0
M  V30 38 H -1.5233 -2.7237 1.2684 0
M  V30 39 H -1.9328 -2.2932 -0.3939 0
M  V30 40 H 3.7428 1.6946 0.3403 0
M  V30 41 H -1.9212 0.125 0.2086 0
M  V30 42 H -1.4778 -0.2756 1.8689 0
M  V30 43 H 3.8715 2.4106 -1.8578 0
M  V30 44 H 1.4785 1.6002 1.3417 0
M  V30 45 H 2.0489 3.2502 1.0819 0
M  V30 46 H -3.6011 -1.5606 2.1409 0
M  V30 47 H -4.0422 -1.2152 0.4724 0
M  V30 48 H 0.0287 1.7884 -0.6887 0
M  V30 49 H 0.6532 3.4106 -0.9971 0
M  V30 50 H -3.594 0.9036 2.6423 0
M  V30 51 H -4.076 1.2247 0.954 0
M  V30 52 H -0.2421 4.1737 1.211 0
M  V30 53 H -0.8606 2.5507 1.5249 0
M  V30 54 H -1.694 4.3108 -0.8444 0
M  V30 55 H -2.3322 2.7056 -0.4845 0
M  V30 56 H -7.0599 1.2625 2.7466 0
M  V30 57 H -3.8739 4.4493 0.3317 0
M  V30 58 H -3.2086 3.5605 1.713 0
M  V30 59 H -2.5899 5.1738 1.3146 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 5 7
M  V30 26 1 3 26
M  V30 27 1 4 27
M  V30 28 1 4 28
M  V30 29 1 5 29
M  V30 30 1 6 30
M  V30 31 1 6 31
M  V30 32 1 7 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 9 35
M  V30 36 1 10 36
M  V30 37 1 11 37
M  V30 38 1 12 38
M  V30 39 1 12 39
M  V30 40 1 13 40
M  V30 41 1 14 41
M  V30 42 1 14 42
M  V30 43 1 15 43
M  V30 44 1 16 44
M  V30 45 1 16 45
M  V30 46 1 17 46
M  V30 47 1 17 47
M  V30 48 1 18 48
M  V30 49 1 18 49
M  V30 50 1 19 50
M  V30 51 1 19 51
M  V30 52 1 20 52
M  V30 53 1 20 53
M  V30 54 1 22 54
M  V30 55 1 22 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5280723

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

>  <DRUGBANK_ID>
DB00770

$$$$
DB00697
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.2654 1.3387 -0.5855 0
M  V30 2 C -1.7598 1.0983 -1.4268 0
M  V30 3 C -0.8085 0.1852 -0.893 0
M  V30 4 C -1.5806 1.8453 -2.6193 0
M  V30 5 N -1.0382 -0.4632 0.3342 0
M  V30 6 C 0.3722 0.0454 -1.6908 0
M  V30 7 C -0.4256 1.7555 -3.4092 0
M  V30 8 C -0.134 -0.5683 1.3363 0
M  V30 9 N 1.3941 -0.8044 -1.4774 0
M  V30 10 C 0.5606 0.8495 -2.9589 0
M  V30 11 N 0.9607 0.1145 1.5125 0
M  V30 12 N -0.4395 -1.4804 2.2915 0
M  V30 13 S 2.5109 -0.5354 -2.6682 0
M  V30 14 N 1.7225 0.6029 -3.5827 0
M  V30 15 C 1.5291 -0.4016 2.7884 0
M  V30 16 C 0.6398 -1.5671 3.2364 0
M  V30 17 H -2.3689 2.5271 -2.9399 0
M  V30 18 H -1.9921 -0.7294 0.5238 0
M  V30 19 H -0.2953 2.3334 -4.3162 0
M  V30 20 H -1.0337 -2.2732 2.1072 0
M  V30 21 H 1.5286 0.4009 3.5339 0
M  V30 22 H 2.5623 -0.7289 2.6348 0
M  V30 23 H 1.1632 -2.5235 3.1428 0
M  V30 24 H 0.2922 -1.4434 4.2658 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 7 10
M  V30 17 1 13 14
M  V30 18 1 15 16
M  V30 19 1 4 17
M  V30 20 1 5 18
M  V30 21 1 7 19
M  V30 22 1 12 20
M  V30 23 1 15 21
M  V30 24 1 15 22
M  V30 25 1 16 23
M  V30 26 1 16 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5487

>  <SMILES>
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

>  <DRUGBANK_ID>
DB00697

$$$$
DB00154
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4032 -3.868 -2.0099 0
M  V30 2 C -2.8541 -3.5959 -3.0631 0
M  V30 3 O -3.4077 -3.9578 -4.2375 0
M  V30 4 C -1.5546 -2.8632 -3.2596 0
M  V30 5 C -0.9354 -2.4509 -1.9262 0
M  V30 6 C 0.3795 -1.6978 -2.128 0
M  V30 7 C 1.0015 -1.3074 -0.7871 0
M  V30 8 C 2.2857 -0.4996 -0.9776 0
M  V30 9 C 2.9034 -0.1218 0.3703 0
M  V30 10 C 4.0828 0.7905 0.1891 0
M  V30 11 C 4.1644 2.093 0.5104 0
M  V30 12 C 3.1023 2.9587 1.1264 0
M  V30 13 C 2.6828 4.0566 0.1914 0
M  V30 14 C 1.5438 4.1317 -0.5188 0
M  V30 15 C 0.4485 3.1067 -0.5998 0
M  V30 16 C -0.814 3.5999 0.0467 0
M  V30 17 C -1.4763 3.0541 1.0807 0
M  V30 18 C -1.0951 1.8358 1.8727 0
M  V30 19 C -2.0208 0.6589 1.5601 0
M  V30 20 C -1.6341 -0.5807 2.3695 0
M  V30 21 C -2.5444 -1.7642 2.0434 0
M  V30 22 C -2.1433 -3.0064 2.8223 0
M  V30 23 H -4.2337 -4.4174 -3.9778 0
M  V30 24 H -1.7517 -1.9741 -3.8687 0
M  V30 25 H -0.8676 -3.5229 -3.8008 0
M  V30 26 H -0.7626 -3.3406 -1.3078 0
M  V30 27 H -1.6406 -1.8164 -1.3751 0
M  V30 28 H 0.1969 -0.7968 -2.7262 0
M  V30 29 H 1.0825 -2.3237 -2.6906 0
M  V30 30 H 1.215 -2.2104 -0.2024 0
M  V30 31 H 0.2822 -0.7123 -0.2129 0
M  V30 32 H 2.0612 0.4065 -1.5542 0
M  V30 33 H 3.0064 -1.082 -1.5652 0
M  V30 34 H 2.1423 0.3255 1.0155 0
M  V30 35 H 3.2427 -1.028 0.887 0
M  V30 36 H 4.9615 0.3259 -0.2575 0
M  V30 37 H 5.1076 2.5995 0.3067 0
M  V30 38 H 2.2408 2.3823 1.4686 0
M  V30 39 H 3.5156 3.419 2.0326 0
M  V30 40 H 3.3838 4.8864 0.1094 0
M  V30 41 H 1.3947 5.0165 -1.1367 0
M  V30 42 H 0.2386 2.9172 -1.6599 0
M  V30 43 H 0.7669 2.1454 -0.1935 0
M  V30 44 H -1.2441 4.4934 -0.4052 0
M  V30 45 H -2.3942 3.5444 1.4051 0
M  V30 46 H -1.1611 2.0865 2.9387 0
M  V30 47 H -0.0558 1.5468 1.6943 0
M  V30 48 H -1.9736 0.4258 0.4887 0
M  V30 49 H -3.06 0.9323 1.7829 0
M  V30 50 H -1.6959 -0.3539 3.4409 0
M  V30 51 H -0.5922 -0.8491 2.1572 0
M  V30 52 H -3.5842 -1.5101 2.28 0
M  V30 53 H -2.5009 -1.9849 0.9711 0
M  V30 54 H -2.8085 -3.8397 2.5754 0
M  V30 55 H -1.1187 -3.3066 2.5805 0
M  V30 56 H -2.2048 -2.8302 3.901 0
M  V30 END ATOM
M  V30 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 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 3 23
M  V30 23 1 4 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 6 28
M  V30 28 1 6 29
M  V30 29 1 7 30
M  V30 30 1 7 31
M  V30 31 1 8 32
M  V30 32 1 8 33
M  V30 33 1 9 34
M  V30 34 1 9 35
M  V30 35 1 10 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 15 43
M  V30 43 1 16 44
M  V30 44 1 17 45
M  V30 45 1 18 46
M  V30 46 1 18 47
M  V30 47 1 19 48
M  V30 48 1 19 49
M  V30 49 1 20 50
M  V30 50 1 20 51
M  V30 51 1 21 52
M  V30 52 1 21 53
M  V30 53 1 22 54
M  V30 54 1 22 55
M  V30 55 1 22 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5280581

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

>  <DRUGBANK_ID>
DB00154

$$$$
DB00248
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 0.6328 0.712 -3.009 0
M  V30 2 C 1.5549 -0.0428 -2.7155 0
M  V30 3 N 1.6662 -0.6915 -1.4874 0
M  V30 4 N 2.5284 -0.3651 -3.631 0
M  V30 5 C 1.322 -0.1095 -0.2557 0
M  V30 6 C 2.1539 -2.0774 -1.4219 0
M  V30 7 C 2.4887 0.1347 -4.9901 0
M  V30 8 O 1.4458 -0.7424 0.7998 0
M  V30 9 C 0.7951 1.3306 -0.2255 0 CFG=1
M  V30 10 C 1.0175 -3.1013 -1.2741 0
M  V30 11 C 3.314 -0.7333 -5.9193 0
M  V30 12 C -0.7347 1.3479 -0.3753 0
M  V30 13 C 1.2704 2.0911 1.027 0
M  V30 14 C 0.0807 -3.1173 -2.4901 0
M  V30 15 N -1.5255 0.9564 0.8033 0
M  V30 16 C 0.1304 2.4936 1.9762 0 CFG=1
M  V30 17 N -0.848 -4.2611 -2.4761 0
M  V30 18 C -0.8998 1.2988 2.1036 0 CFG=1
M  V30 19 C -1.9786 -0.4399 0.7548 0
M  V30 20 C 0.6347 2.9544 3.3343 0
M  V30 21 C -1.534 -4.3611 -3.7683 0
M  V30 22 C -1.8436 -4.1456 -1.4062 0
M  V30 23 C -2.0333 1.5826 3.1622 0
M  V30 24 C -3.2186 -0.5685 -0.0859 0
M  V30 25 C -0.1974 2.7154 4.4341 0
M  V30 26 C 1.8199 3.6554 3.5957 0
M  V30 27 C -1.452 2.0751 4.4445 0
M  V30 28 C -4.3889 -1.0504 0.3549 0
M  V30 29 C 0.1273 3.1027 5.7193 0
M  V30 30 C 2.1528 4.0492 4.9016 0
M  V30 31 C -1.8866 2.0673 5.7496 0
M  V30 32 N -0.9196 2.6884 6.5141 0
M  V30 33 C 1.3163 3.777 5.9965 0
M  V30 34 H 3.4136 -0.7002 -3.279 0
M  V30 35 H 2.7361 -2.3448 -2.3078 0
M  V30 36 H 2.8313 -2.1718 -0.5646 0
M  V30 37 H 1.4494 0.1731 -5.3335 0
M  V30 38 H 2.8776 1.1583 -4.9757 0
M  V30 39 H 1.2391 1.8705 -1.0683 0
M  V30 40 H 0.4505 -2.8932 -0.3609 0
M  V30 41 H 1.4698 -4.0934 -1.1506 0
M  V30 42 H 3.2785 -0.3424 -6.9406 0
M  V30 43 H 4.3609 -0.7653 -5.5999 0
M  V30 44 H 2.9373 -1.7614 -5.9301 0
M  V30 45 H -1.0283 2.3784 -0.6172 0
M  V30 46 H -1.0432 0.7639 -1.2484 0
M  V30 47 H 1.782 3.0063 0.6982 0
M  V30 48 H 2.0339 1.5162 1.5663 0
M  V30 49 H -0.4743 -2.1729 -2.5562 0
M  V30 50 H 0.7072 -3.1852 -3.389 0
M  V30 51 H -0.3979 3.3553 1.5422 0
M  V30 52 H -0.3219 0.4352 2.468 0
M  V30 53 H -2.2015 -0.8201 1.7591 0
M  V30 54 H -1.2026 -1.1017 0.3563 0
M  V30 55 H -0.8107 -4.5063 -4.5784 0
M  V30 56 H -2.1284 -3.4675 -3.9914 0
M  V30 57 H -2.1986 -5.2322 -3.7858 0
M  V30 58 H -2.4337 -3.2267 -1.491 0
M  V30 59 H -1.3733 -4.1691 -0.4185 0
M  V30 60 H -2.5331 -4.9973 -1.4314 0
M  V30 61 H -2.7192 2.3454 2.7717 0
M  V30 62 H -2.6204 0.6776 3.3527 0
M  V30 63 H -3.1459 -0.2515 -1.1231 0
M  V30 64 H 2.501 3.9056 2.7869 0
M  V30 65 H -4.5204 -1.3769 1.3816 0
M  V30 66 H -5.2466 -1.1131 -0.307 0
M  V30 67 H 3.085 4.5847 5.0708 0
M  V30 68 H -2.7889 1.6847 6.2068 0
M  V30 69 H -0.9722 2.8298 7.5128 0
M  V30 70 H 1.5825 4.0873 7.0003 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 2 29 33
M  V30 33 1 16 18
M  V30 34 1 25 27
M  V30 35 1 30 33
M  V30 36 1 31 32
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 7 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 11 43
M  V30 47 1 11 44
M  V30 48 1 12 45
M  V30 49 1 12 46
M  V30 50 1 13 47
M  V30 51 1 13 48
M  V30 52 1 14 49
M  V30 53 1 14 50
M  V30 54 1 16 51
M  V30 55 1 18 52
M  V30 56 1 19 53
M  V30 57 1 19 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 21 57
M  V30 61 1 22 58
M  V30 62 1 22 59
M  V30 63 1 22 60
M  V30 64 1 23 61
M  V30 65 1 23 62
M  V30 66 1 24 63
M  V30 67 1 26 64
M  V30 68 1 28 65
M  V30 69 1 28 66
M  V30 70 1 30 67
M  V30 71 1 31 68
M  V30 72 1 32 69
M  V30 73 1 33 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54746

>  <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC

>  <DRUGBANK_ID>
DB00248

$$$$
DB00127
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.5166 -0.0761 0.6096 0
M  V30 2 C 3.6839 0.768 0.8747 0
M  V30 3 C 1.7727 0.397 -0.5576 0
M  V30 4 C 4.4228 0.2553 2.1128 0
M  V30 5 C 0.5356 -0.4776 -0.7733 0
M  V30 6 C 5.7294 1.0019 2.3891 0
M  V30 7 C -0.2443 -0.0307 -2.0145 0
M  V30 8 N 5.5169 2.4003 2.7481 0
M  V30 9 C -1.4756 -0.8985 -2.292 0
M  V30 10 N -2.4684 -0.7612 -1.2263 0
M  V30 11 C -3.6422 -1.5957 -1.4818 0
M  V30 12 C -4.6776 -1.5056 -0.3541 0
M  V30 13 C -5.3557 -0.1387 -0.266 0
M  V30 14 N -6.3998 -0.1473 0.7548 0
M  V30 15 H 1.9041 -0.0759 1.4263 0
M  V30 16 H 4.3604 0.7455 0.0122 0
M  V30 17 H 3.3656 1.8048 1.0323 0
M  V30 18 H 1.4607 1.4386 -0.4143 0
M  V30 19 H 2.4113 0.3524 -1.4477 0
M  V30 20 H 4.6627 -0.8073 1.9772 0
M  V30 21 H 3.7689 0.3188 2.9925 0
M  V30 22 H -0.108 -0.425 0.1132 0
M  V30 23 H 0.8379 -1.5258 -0.8925 0
M  V30 24 H 6.3917 0.9438 1.5183 0
M  V30 25 H 6.2445 0.5083 3.2207 0
M  V30 26 H -0.5458 1.0189 -1.9065 0
M  V30 27 H 0.4157 -0.079 -2.8895 0
M  V30 28 H 6.4122 2.8223 2.9939 0
M  V30 29 H 5.176 2.9213 1.942 0
M  V30 30 H -1.1641 -1.9452 -2.3902 0
M  V30 31 H -1.9122 -0.588 -3.2488 0
M  V30 32 H -2.7377 0.2167 -1.1356 0
M  V30 33 H -4.1125 -1.3136 -2.4316 0
M  V30 34 H -3.3287 -2.6433 -1.5667 0
M  V30 35 H -4.204 -1.753 0.6048 0
M  V30 36 H -5.4392 -2.2757 -0.5341 0
M  V30 37 H -5.8006 0.1252 -1.2316 0
M  V30 38 H -4.6275 0.6372 -0.0106 0
M  V30 39 H -6.8744 0.7543 0.7641 0
M  V30 40 H -7.107 -0.8431 0.5221 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 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 1 15
M  V30 15 1 2 16
M  V30 16 1 2 17
M  V30 17 1 3 18
M  V30 18 1 3 19
M  V30 19 1 4 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 6 25
M  V30 25 1 7 26
M  V30 26 1 7 27
M  V30 27 1 8 28
M  V30 28 1 8 29
M  V30 29 1 9 30
M  V30 30 1 9 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1103

>  <SMILES>
NCCCNCCCCNCCCN

>  <DRUGBANK_ID>
DB00127

$$$$
DB00791
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.7822 2.5932 -2.0255 0
M  V30 2 C -2.3213 1.4685 -0.7427 0
M  V30 3 C -1.7509 0.0605 -0.9437 0
M  V30 4 N -0.287 -0.0134 -0.6956 0
M  V30 5 C 0.2839 -0.0095 0.6025 0
M  V30 6 C 0.5229 -0.1063 -1.9346 0
M  V30 7 C -0.5892 -0.0238 1.8625 0
M  V30 8 C 1.6068 0.0098 0.8585 0
M  V30 9 C 1.0242 -1.5271 -2.2157 0
M  V30 10 O -1.8184 -2.0E-4 1.8385 0
M  V30 11 N 0.0518 -0.052 3.0711 0
M  V30 12 N 2.1412 0.0011 2.1162 0
M  V30 13 Cl -0.2934 -2.6339 -2.6814 0
M  V30 14 C 1.3977 -0.0332 3.2559 0
M  V30 15 O 1.9125 -0.043 4.3681 0
M  V30 16 H -2.0248 1.9128 0.2098 0
M  V30 17 H -3.4139 1.4389 -0.7872 0
M  V30 18 H -1.9851 -0.2665 -1.9648 0
M  V30 19 H -2.2723 -0.6649 -0.3111 0
M  V30 20 H -0.0421 0.2552 -2.8026 0
M  V30 21 H 1.38 0.5731 -1.8583 0
M  V30 22 H 2.3476 0.0347 0.0691 0
M  V30 23 H 1.5263 -1.9634 -1.348 0
M  V30 24 H 1.7333 -1.511 -3.0487 0
M  V30 25 H -0.5258 -0.0688 3.896 0
M  V30 26 H 3.1458 0.0193 2.2506 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 12 14
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 6 20
M  V30 21 1 6 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 12 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6194

>  <SMILES>
ClCCN(CCCl)C1=CNC(=O)NC1=O

>  <DRUGBANK_ID>
DB00791

$$$$
DB00189
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 Cl 1.1032 3.8656 -1.2609 0
M  V30 2 C 0.8996 2.1945 -0.9356 0
M  V30 3 C 0.0725 1.7429 0.0135 0
M  V30 4 C -0.1894 0.3077 0.3934 0 CFG=1
M  V30 5 O 0.0071 0.2506 1.8052 0
M  V30 6 C -1.6072 0.0173 0.0905 0
M  V30 7 C 0.7435 -0.7233 -0.2788 0
M  V30 8 C -2.7611 -0.2189 -0.1486 0
M  V30 9 C 0.5694 -2.1565 0.2212 0
M  V30 10 H 1.5097 1.581 -1.5842 0
M  V30 11 H -0.4815 2.4741 0.6012 0
M  V30 12 H -0.5339 -0.4846 2.1376 0
M  V30 13 H 0.5989 -0.7184 -1.3669 0
M  V30 14 H 1.7889 -0.4471 -0.0875 0
M  V30 15 H -3.7856 -0.4204 -0.3624 0
M  V30 16 H 1.2681 -2.8188 -0.3002 0
M  V30 17 H -0.4422 -2.5286 0.035 0
M  V30 18 H 0.7769 -2.2342 1.2927 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 3 6 8
M  V30 8 1 7 9
M  V30 9 1 2 10
M  V30 10 1 3 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 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>
5281077

>  <SMILES>
CCC(O)(\C=C\Cl)C#C

>  <DRUGBANK_ID>
DB00189

$$$$
DB00589
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.1586 -3.8135 -1.1905 0
M  V30 2 C -0.8508 -2.7985 -1.1393 0
M  V30 3 N -2.2168 -2.8069 -1.3752 0
M  V30 4 N -0.3111 -1.58 -0.8483 0
M  V30 5 C -2.8622 -4.0994 -1.5972 0
M  V30 6 C -3.0643 -1.6166 -1.4711 0
M  V30 7 C 1.0984 -1.4179 -0.5564 0 CFG=1
M  V30 8 C -2.8808 -4.4785 -3.0701 0
M  V30 9 C -3.6695 -1.2448 -0.1264 0
M  V30 10 C 1.4444 -0.0077 -0.9301 0
M  V30 11 C 1.3976 -1.6899 0.9374 0
M  V30 12 C 1.622 0.9527 -0.0029 0
M  V30 13 N 0.8075 -0.6477 1.8129 0
M  V30 14 C 2.0076 2.3278 -0.3964 0
M  V30 15 C 1.4135 0.6881 1.5242 0 CFG=2
M  V30 16 C 0.9868 -1.0386 3.2133 0
M  V30 17 C 1.6667 3.3091 0.5438 0
M  V30 18 C 2.6639 2.7535 -1.557 0
M  V30 19 C 0.5713 1.8184 2.2324 0
M  V30 20 C 1.9593 4.6477 0.3441 0
M  V30 21 C 1.0095 3.1701 1.7849 0
M  V30 22 C 2.9568 4.1107 -1.7552 0
M  V30 23 N 1.4865 5.3141 1.4542 0
M  V30 24 C 2.6107 5.0891 -0.8093 0
M  V30 25 C 0.9066 4.4263 2.3357 0
M  V30 26 H -0.9109 -0.8419 -0.5213 0
M  V30 27 H -3.8827 -4.0586 -1.2006 0
M  V30 28 H -2.3314 -4.8758 -1.0348 0
M  V30 29 H -3.8603 -1.8084 -2.1992 0
M  V30 30 H -2.4818 -0.7758 -1.8613 0
M  V30 31 H 1.6831 -2.1152 -1.1674 0
M  V30 32 H -1.8651 -4.5414 -3.4738 0
M  V30 33 H -3.4293 -3.7394 -3.6625 0
M  V30 34 H -3.3639 -5.4509 -3.2057 0
M  V30 35 H -2.894 -1.042 0.6189 0
M  V30 36 H -4.2962 -2.0549 0.2602 0
M  V30 37 H -4.2917 -0.35 -0.2247 0
M  V30 38 H 1.5533 0.19 -1.9913 0
M  V30 39 H 0.983 -2.6708 1.2031 0
M  V30 40 H 2.484 -1.7445 1.0932 0
M  V30 41 H 2.4272 0.7103 1.9555 0
M  V30 42 H 2.0435 -1.0742 3.5012 0
M  V30 43 H 0.4637 -0.3566 3.8898 0
M  V30 44 H 0.5507 -2.0279 3.3942 0
M  V30 45 H 2.9657 2.0358 -2.3142 0
M  V30 46 H 0.6789 1.7513 3.3205 0
M  V30 47 H -0.4925 1.6958 1.9915 0
M  V30 48 H 3.4695 4.414 -2.6661 0
M  V30 49 H 1.5536 6.3123 1.5957 0
M  V30 50 H 2.843 6.1356 -0.9732 0
M  V30 51 H 0.4747 4.774 3.2645 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 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 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 1 13 15
M  V30 26 1 19 21
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 1 4 26
M  V30 30 1 5 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 8 33
M  V30 37 1 8 34
M  V30 38 1 9 35
M  V30 39 1 9 36
M  V30 40 1 9 37
M  V30 41 1 10 38
M  V30 42 1 11 39
M  V30 43 1 11 40
M  V30 44 1 15 41
M  V30 45 1 16 42
M  V30 46 1 16 43
M  V30 47 1 16 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 22 48
M  V30 52 1 23 49
M  V30 53 1 24 50
M  V30 54 1 25 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
28864

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

>  <DRUGBANK_ID>
DB00589

$$$$
DB00456
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 -0.8251 1.2379 -0.5775 0
M  V30 2 C 0.7061 0.6384 0.1929 0 CFG=1
M  V30 3 C -1.52 1.8114 1.006 0
M  V30 4 N 0.3302 -0.3999 1.1242 0
M  V30 5 C 1.5457 -0.447 -0.5492 0 CFG=1
M  V30 6 C -1.4693 0.7683 2.108 0
M  V30 7 C -0.6131 -0.2797 2.0941 0
M  V30 8 C 1.0713 -1.3948 0.5988 0
M  V30 9 N 1.1296 -0.8351 -1.9219 0
M  V30 10 C -2.4996 1.0011 3.193 0
M  V30 11 C -0.7038 -1.3677 3.1048 0
M  V30 12 O 1.1992 -2.5626 0.881 0
M  V30 13 C 1.4758 -0.0666 -3.012 0
M  V30 14 O -2.3149 2.3374 3.6848 0
M  V30 15 O -1.7143 -1.9551 3.4451 0
M  V30 16 O 0.4944 -1.6135 3.663 0
M  V30 17 O 2.1601 0.9491 -2.9075 0
M  V30 18 C 0.9271 -0.5568 -4.3384 0
M  V30 19 C -3.2431 2.7205 4.6039 0
M  V30 20 C 1.6886 -1.767 -4.7843 0
M  V30 21 O -4.1761 2.0358 4.9961 0
M  V30 22 C -2.9598 4.1162 5.0681 0
M  V30 23 S 1.0076 -3.33 -4.6087 0
M  V30 24 C 2.9432 -1.8226 -5.3594 0
M  V30 25 C 2.3865 -4.0761 -5.2894 0
M  V30 26 C 3.3469 -3.1576 -5.6488 0
M  V30 27 H 1.3208 1.4231 0.6496 0
M  V30 28 H -2.5597 2.0875 0.8002 0
M  V30 29 H -0.9899 2.7162 1.323 0
M  V30 30 H 2.6282 -0.2711 -0.5039 0
M  V30 31 H 0.6079 -1.6929 -2.0757 0
M  V30 32 H -3.5043 0.8942 2.7658 0
M  V30 33 H -2.3945 0.3167 4.0385 0
M  V30 34 H 0.3371 -2.3888 4.2404 0
M  V30 35 H 1.03 0.2465 -5.077 0
M  V30 36 H -0.1445 -0.7598 -4.23 0
M  V30 37 H -1.972 4.1586 5.5336 0
M  V30 38 H -3.0175 4.8066 4.2229 0
M  V30 39 H -3.7075 4.4101 5.8105 0
M  V30 40 H 3.5481 -0.9447 -5.5583 0
M  V30 41 H 2.427 -5.1518 -5.3942 0
M  V30 42 H 4.2943 -3.4303 -6.0975 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 5 8
M  V30 27 2 6 7
M  V30 28 2 25 26
M  V30 29 1 2 27
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 5 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 16 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 22 37
M  V30 40 1 22 38
M  V30 41 1 22 39
M  V30 42 1 24 40
M  V30 43 1 25 41
M  V30 44 1 26 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6024

>  <SMILES>
[H][C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]

>  <DRUGBANK_ID>
DB00456

$$$$
DB00384
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 N 1.1053 -3.0815 -1.5003 0
M  V30 2 C 0.0734 -3.7937 -1.9376 0
M  V30 3 C 0.8501 -1.912 -0.9226 0
M  V30 4 N -1.1996 -3.424 -1.8407 0
M  V30 5 N 0.3389 -4.9929 -2.5282 0
M  V30 6 N 1.897 -1.2011 -0.4883 0
M  V30 7 C -0.4432 -1.4069 -0.7603 0
M  V30 8 C -1.4385 -2.2384 -1.2602 0
M  V30 9 C 1.6767 -0.0109 0.1092 0
M  V30 10 N -0.6994 -0.2017 -0.1735 0
M  V30 11 N -2.7772 -1.8934 -1.1268 0
M  V30 12 N 2.8179 0.6869 0.4483 0
M  V30 13 C 0.3769 0.492 0.2687 0
M  V30 14 C 0.0647 1.7746 0.912 0
M  V30 15 C -0.5597 2.8036 0.1876 0
M  V30 16 C 0.3581 2.002 2.268 0
M  V30 17 C -0.8593 4.0276 0.7908 0
M  V30 18 C 0.0578 3.2256 2.8723 0
M  V30 19 C -0.5473 4.2385 2.1319 0
M  V30 20 H 1.2986 -5.2831 -2.601 0
M  V30 21 H -0.4348 -5.544 -2.8556 0
M  V30 22 H -2.9993 -0.9213 -0.954 0
M  V30 23 H -3.4533 -2.5229 -1.5316 0
M  V30 24 H 2.7999 1.3726 1.1874 0
M  V30 25 H 3.681 0.1947 0.2568 0
M  V30 26 H -0.8157 2.6507 -0.8593 0
M  V30 27 H 0.8107 1.2158 2.8695 0
M  V30 28 H -1.3401 4.8131 0.2134 0
M  V30 29 H 0.2879 3.3845 3.9229 0
M  V30 30 H -0.7845 5.1896 2.6021 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 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 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 10 13
M  V30 21 1 18 19
M  V30 22 1 5 20
M  V30 23 1 5 21
M  V30 24 1 11 22
M  V30 25 1 11 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 15 26
M  V30 29 1 16 27
M  V30 30 1 17 28
M  V30 31 1 18 29
M  V30 32 1 19 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5546

>  <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00384

$$$$
DB00175
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 -3.0815 -0.0789 2.0535 0
M  V30 2 C -2.4042 0.8954 1.7597 0
M  V30 3 O -2.2422 1.3829 0.4981 0
M  V30 4 C -1.5948 1.7277 2.7392 0 CFG=2
M  V30 5 C -2.8654 0.6346 -0.5684 0 CFG=2
M  V30 6 C -0.1297 1.273 2.681 0
M  V30 7 C -2.1977 1.6186 4.1389 0
M  V30 8 C -2.1086 0.9043 -1.8996 0 CFG=1
M  V30 9 C -4.3399 1.0213 -0.6977 0
M  V30 10 C 0.805 2.1321 3.5187 0
M  V30 11 C -2.4727 2.2688 -2.4902 0
M  V30 12 C -0.5565 0.7597 -1.785 0 CFG=2
M  V30 13 C -4.4992 2.5019 -1.0304 0 CFG=1
M  V30 14 C -1.6 2.8056 -3.5146 0
M  V30 15 C -3.5501 2.9666 -2.0867 0
M  V30 16 C 0.1115 0.9957 -3.1755 0 CFG=2
M  V30 17 C -0.1221 -0.5655 -1.1145 0
M  V30 18 O -5.8199 2.742 -1.5018 0
M  V30 19 C -0.4368 2.2309 -3.8455 0
M  V30 20 C -0.0098 -0.1814 -4.1497 0
M  V30 21 C 1.3955 -0.6695 -0.895 0
M  V30 22 C 1.7722 -1.914 -0.0805 0 CFG=1
M  V30 23 O 1.3757 -3.0687 -0.8162 0
M  V30 24 C 3.2853 -1.958 0.1846 0
M  V30 25 C 3.6831 -3.1098 1.1214 0 CFG=1
M  V30 26 O 3.3078 -4.3541 0.5186 0
M  V30 27 C 5.185 -3.1034 1.3974 0
M  V30 28 C 5.4911 -3.8902 2.6396 0
M  V30 29 O 4.9939 -3.7263 3.7412 0
M  V30 30 O 6.443 -4.822 2.4454 0
M  V30 31 H -1.676 2.7769 2.4263 0
M  V30 32 H -2.8037 -0.4389 -0.3495 0
M  V30 33 H -0.0466 0.2271 3.0022 0
M  V30 34 H 0.2198 1.3002 1.6415 0
M  V30 35 H -1.7271 2.3244 4.8301 0
M  V30 36 H -2.0784 0.6091 4.5473 0
M  V30 37 H -3.2704 1.8419 4.1192 0
M  V30 38 H -2.4698 0.1528 -2.6168 0
M  V30 39 H -4.8211 0.4043 -1.4683 0
M  V30 40 H -4.8817 0.8142 0.233 0
M  V30 41 H 1.8422 1.8175 3.3642 0
M  V30 42 H 0.7259 3.1871 3.2381 0
M  V30 43 H 0.5872 2.0389 4.5866 0
M  V30 44 H -0.2037 1.5703 -1.1279 0
M  V30 45 H -4.3508 3.1145 -0.1336 0
M  V30 46 H -1.9098 3.7113 -4.0317 0
M  V30 47 H -3.7706 3.9403 -2.5179 0
M  V30 48 H 1.18 1.1807 -3.0045 0
M  V30 49 H -0.4848 -1.4191 -1.6982 0
M  V30 50 H -0.5931 -0.6479 -0.1296 0
M  V30 51 H -6.4317 2.4305 -0.8138 0
M  V30 52 H 0.1639 2.6738 -4.6366 0
M  V30 53 H 0.4575 0.0601 -5.1117 0
M  V30 54 H 0.4941 -1.0744 -3.7695 0
M  V30 55 H -1.0545 -0.4421 -4.349 0
M  V30 56 H 1.9031 -0.7128 -1.8647 0
M  V30 57 H 1.7484 0.2287 -0.3745 0
M  V30 58 H 1.225 -1.9108 0.8696 0
M  V30 59 H 1.6546 -3.8444 -0.2856 0
M  V30 60 H 3.8066 -2.0854 -0.7729 0
M  V30 61 H 3.6079 -1.0067 0.6243 0
M  V30 62 H 3.1149 -3.0228 2.0545 0
M  V30 63 H 3.8277 -4.4646 -0.2999 0
M  V30 64 H 5.7353 -3.5315 0.5517 0
M  V30 65 H 5.5626 -2.089 1.5675 0
M  V30 66 H 6.5356 -5.2557 3.3201 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 11 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 1 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 13 15
M  V30 31 1 16 19
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 7 37
M  V30 39 1 8 38
M  V30 40 1 9 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 13 45
M  V30 47 1 14 46
M  V30 48 1 15 47
M  V30 49 1 16 48
M  V30 50 1 17 49
M  V30 51 1 17 50
M  V30 52 1 18 51
M  V30 53 1 19 52
M  V30 54 1 20 53
M  V30 55 1 20 54
M  V30 56 1 20 55
M  V30 57 1 21 56
M  V30 58 1 21 57
M  V30 59 1 22 58
M  V30 60 1 23 59
M  V30 61 1 24 60
M  V30 62 1 24 61
M  V30 63 1 25 62
M  V30 64 1 26 63
M  V30 65 1 27 64
M  V30 66 1 27 65
M  V30 67 1 30 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 4 5 8 12 13 16 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54687

>  <SMILES>
[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC

>  <DRUGBANK_ID>
DB00175

$$$$
DB00744
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.8853 1.2074 0.8853 0
M  V30 2 C -0.6912 1.547 1.4831 0
M  V30 3 C 0.2881 0.3999 -0.4994 0
M  V30 4 C -1.6761 1.0374 0.636 0
M  V30 5 C -1.0214 2.239 2.6648 0
M  V30 6 C -1.0935 0.3785 -0.4965 0
M  V30 7 C 1.2003 -0.2157 -1.5399 0 CFG=2
M  V30 8 C -3.0323 1.2285 0.9934 0
M  V30 9 C -2.3682 2.4144 2.9913 0
M  V30 10 N 1.5958 -1.5544 -1.0892 0
M  V30 11 C 2.4004 0.6449 -1.9277 0
M  V30 12 C -3.3653 1.9143 2.1655 0
M  V30 13 O 2.5438 -1.6076 -0.0429 0
M  V30 14 C 1.1225 -2.723 -1.6174 0
M  V30 15 O 0.2765 -2.8033 -2.5006 0
M  V30 16 N 1.6696 -3.8401 -1.0716 0
M  V30 17 H -0.2431 2.631 3.3132 0
M  V30 18 H -1.6746 -0.099 -1.278 0
M  V30 19 H 0.6014 -0.3433 -2.4518 0
M  V30 20 H -3.8216 0.8409 0.354 0
M  V30 21 H -2.6353 2.9474 3.901 0
M  V30 22 H 3.1 0.7872 -1.097 0
M  V30 23 H 2.9613 0.1704 -2.7406 0
M  V30 24 H 2.0793 1.6347 -2.2703 0
M  V30 25 H -4.411 2.0554 2.4286 0
M  V30 26 H 1.9915 -1.3579 0.7237 0
M  V30 27 H 2.4268 -3.7323 -0.4122 0
M  V30 28 H 1.388 -4.7479 -1.4073 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 4 6
M  V30 17 1 9 12
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 16 27
M  V30 29 1 16 28
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>
60490

>  <SMILES>
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1

>  <DRUGBANK_ID>
DB00744

$$$$
DB00316
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 -1.8666 -1.2441 -1.7888 0
M  V30 2 C -1.9896 -1.2995 -0.5712 0
M  V30 3 N -1.156 -0.7414 0.3818 0
M  V30 4 C -3.1462 -2.0348 0.0583 0
M  V30 5 C 0.0155 0.0119 0.1631 0
M  V30 6 C 0.6985 0.4758 1.2972 0
M  V30 7 C 0.5243 0.3162 -1.1009 0
M  V30 8 C 1.8691 1.2305 1.1705 0
M  V30 9 C 1.695 1.0708 -1.2299 0
M  V30 10 C 2.3577 1.5217 -0.0966 0
M  V30 11 O 3.4939 2.253 -0.2713 0
M  V30 12 H -1.4138 -0.889 1.3492 0
M  V30 13 H -2.771 -2.8439 0.6914 0
M  V30 14 H -3.7825 -2.4615 -0.7219 0
M  V30 15 H -3.7411 -1.3435 0.662 0
M  V30 16 H 0.3296 0.257 2.2958 0
M  V30 17 H 0.0358 -0.0174 -2.0108 0
M  V30 18 H 2.3783 1.5773 2.0637 0
M  V30 19 H 2.0839 1.3029 -2.2174 0
M  V30 20 H 3.8456 2.4976 0.5998 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 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 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 11 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1983

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

>  <DRUGBANK_ID>
DB00316

$$$$
DB00158
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.34 -1.2714 5.4918 0
M  V30 2 C 3.9844 -0.4129 4.8963 0
M  V30 3 N 5.3667 -0.4729 4.8086 0
M  V30 4 C 3.2569 0.723 4.2564 0
M  V30 5 C 5.9894 0.4668 4.1759 0
M  V30 6 N 1.8974 0.791 4.3328 0
M  V30 7 C 4.0372 1.6752 3.6101 0
M  V30 8 N 5.4155 1.5334 3.5776 0
M  V30 9 N 7.3324 0.4333 4.0742 0
M  V30 10 C 1.3303 1.8575 3.7131 0
M  V30 11 N 3.4748 2.7487 3.0097 0
M  V30 12 C 2.1175 2.8133 3.0723 0
M  V30 13 C -0.1747 1.9944 3.7813 0
M  V30 14 N -0.7775 2.4425 2.5321 0
M  V30 15 C -0.8962 1.6742 1.3892 0
M  V30 16 C -0.4218 0.3626 1.2808 0
M  V30 17 C -1.4619 2.2556 0.2448 0
M  V30 18 C -0.5314 -0.3535 0.082 0
M  V30 19 C -1.5796 1.5487 -0.9585 0
M  V30 20 C -1.1239 0.2313 -1.0391 0
M  V30 21 C -1.2172 -0.5684 -2.2904 0
M  V30 22 O -0.4077 -1.4592 -2.5193 0
M  V30 23 N -2.2611 -0.2706 -3.1339 0
M  V30 24 C -2.4392 -0.9315 -4.4258 0 CFG=2
M  V30 25 C -2.9785 0.1198 -5.3933 0
M  V30 26 C -3.4247 -2.0992 -4.3456 0
M  V30 27 O -3.5923 1.1324 -5.0856 0
M  V30 28 O -2.7496 -0.1779 -6.6871 0
M  V30 29 C -2.8884 -3.2827 -3.54 0
M  V30 30 C -3.8367 -4.4487 -3.5901 0
M  V30 31 O -4.9328 -4.487 -4.1225 0
M  V30 32 O -3.3489 -5.5264 -2.9467 0
M  V30 33 H 5.9241 2.2521 3.0923 0
M  V30 34 H 7.8134 -0.3485 4.5033 0
M  V30 35 H 7.881 1.1126 3.572 0
M  V30 36 H 1.6716 3.6699 2.5754 0
M  V30 37 H -0.4008 2.734 4.5587 0
M  V30 38 H -0.6316 1.0527 4.1082 0
M  V30 39 H -1.3105 3.3034 2.5724 0
M  V30 40 H 0.0413 -0.1419 2.1251 0
M  V30 41 H -1.8134 3.2847 0.276 0
M  V30 42 H -0.152 -1.3726 0.0323 0
M  V30 43 H -1.9993 2.057 -1.8215 0
M  V30 44 H -2.9399 0.4415 -2.8898 0
M  V30 45 H -1.4594 -1.2607 -4.7906 0
M  V30 46 H -4.374 -1.7599 -3.909 0
M  V30 47 H -3.6665 -2.4391 -5.3614 0
M  V30 48 H -3.1543 0.5624 -7.1863 0
M  V30 49 H -1.9263 -3.6066 -3.9508 0
M  V30 50 H -2.7606 -3.0035 -2.4894 0
M  V30 51 H -4.0485 -6.2052 -3.0443 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 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 12 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 23 44
M  V30 47 1 24 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 28 48
M  V30 51 1 29 49
M  V30 52 1 29 50
M  V30 53 1 32 51
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>
6037

>  <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

>  <DRUGBANK_ID>
DB00158

$$$$
DB00128
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 -1.3855 0.7695 -1.8476 0
M  V30 2 C -0.3706 0.8381 -1.1703 0
M  V30 3 O 0.8387 0.9236 -1.758 0
M  V30 4 C -0.2925 0.7882 0.3588 0 CFG=1
M  V30 5 N -1.4889 1.4597 0.9218 0
M  V30 6 C -0.2234 -0.6679 0.7994 0
M  V30 7 C 1.1374 -1.2236 0.4996 0
M  V30 8 O 2.1756 -0.9255 1.0646 0
M  V30 9 O 1.1278 -2.1197 -0.5031 0
M  V30 10 H 0.6317 0.9591 -2.7157 0
M  V30 11 H 0.586 1.3563 0.6843 0
M  V30 12 H -2.3237 1.0897 0.4604 0
M  V30 13 H -1.5789 1.2478 1.9135 0
M  V30 14 H -0.3792 -0.7732 1.8799 0
M  V30 15 H -0.99 -1.28 0.3087 0
M  V30 16 H 2.0677 -2.3828 -0.6012 0
M  V30 END ATOM
M  V30 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 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 9 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5960

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

>  <DRUGBANK_ID>
DB00128

$$$$
DB00643
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 3.8285 -0.1593 -1.7533 0
M  V30 2 C 4.151 1.0217 -1.8069 0
M  V30 3 O 5.3701 1.4748 -2.1964 0
M  V30 4 N 3.3573 2.0826 -1.4899 0
M  V30 5 C 6.2908 0.444 -2.5568 0
M  V30 6 C 2.0665 1.9516 -1.0607 0
M  V30 7 N 1.2857 2.9534 -0.7312 0
M  V30 8 N 1.4192 0.7496 -0.9228 0
M  V30 9 C 0.0904 2.3814 -0.3679 0
M  V30 10 C 0.149 0.9952 -0.4716 0
M  V30 11 C -1.0996 2.9874 0.0592 0
M  V30 12 C -0.9228 0.1522 -0.1633 0
M  V30 13 C -2.1939 2.1705 0.3765 0
M  V30 14 C -2.1012 0.7744 0.2842 0
M  V30 15 C -3.3032 -0.0289 0.6273 0
M  V30 16 O -4.4161 0.4081 0.3466 0
M  V30 17 C -3.1877 -1.3479 1.2998 0
M  V30 18 C -2.1968 -1.6018 2.2561 0
M  V30 19 C -4.1272 -2.3383 0.9909 0
M  V30 20 C -2.1294 -2.8529 2.8727 0
M  V30 21 C -4.0556 -3.5871 1.6095 0
M  V30 22 C -3.0546 -3.8446 2.5459 0
M  V30 23 H 3.7298 3.0166 -1.5713 0
M  V30 24 H 6.4865 -0.2109 -1.702 0
M  V30 25 H 5.9099 -0.1299 -3.4072 0
M  V30 26 H 7.2309 0.9179 -2.8521 0
M  V30 27 H 1.8381 -0.1491 -1.1256 0
M  V30 28 H -1.1668 4.0673 0.1342 0
M  V30 29 H -0.8443 -0.9228 -0.2833 0
M  V30 30 H -3.126 2.6329 0.6983 0
M  V30 31 H -1.485 -0.8332 2.5456 0
M  V30 32 H -4.9165 -2.1371 0.2692 0
M  V30 33 H -1.3617 -3.052 3.6166 0
M  V30 34 H -4.785 -4.3555 1.3656 0
M  V30 35 H -3.0034 -4.8166 3.0309 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 2 9 10
M  V30 23 1 13 14
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 8 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 21 34
M  V30 37 1 22 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4030

>  <SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00643

$$$$
DB00832
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0794 -2.2273 -1.1927 0
M  V30 2 C 0.0115 -1.0163 -1.3481 0
M  V30 3 N -0.9164 -0.3533 -2.1014 0
M  V30 4 C 0.9373 -4.0E-4 -0.7172 0 CFG=2
M  V30 5 C -0.6922 0.9896 -2.1567 0
M  V30 6 C -2.0068 -1.0243 -2.7667 0
M  V30 7 C 0.784 0.0622 0.7898 0
M  V30 8 C 0.5858 1.3016 -1.4351 0
M  V30 9 O -1.379 1.8246 -2.7255 0
M  V30 10 C 1.8365 -0.3748 1.6091 0
M  V30 11 C -0.3909 0.5293 1.4013 0
M  V30 12 C 1.7229 -0.3336 3.0 0
M  V30 13 C -0.5014 0.5701 2.7929 0
M  V30 14 C 0.5551 0.1406 3.5915 0
M  V30 15 H 1.9674 -0.2755 -0.9758 0
M  V30 16 H -2.5759 -1.5949 -2.0267 0
M  V30 17 H -1.5928 -1.728 -3.495 0
M  V30 18 H -2.6624 -0.3114 -3.2725 0
M  V30 19 H 0.4554 2.1599 -0.7702 0
M  V30 20 H 1.3447 1.5463 -2.1867 0
M  V30 21 H 2.7557 -0.7594 1.1718 0
M  V30 22 H -1.2387 0.8653 0.8086 0
M  V30 23 H 2.5453 -0.6773 3.622 0
M  V30 24 H -1.416 0.934 3.2545 0
M  V30 25 H 0.4663 0.1697 4.6743 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 5 8
M  V30 15 1 13 14
M  V30 16 1 4 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 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 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>
6839

>  <SMILES>
CN1C(=O)CC(C1=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00832

$$$$
DB00575
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 Cl -1.5556 -0.3273 2.0472 0
M  V30 2 C -0.7459 -1.4597 1.0131 0
M  V30 3 C 0.4521 -1.144 0.3417 0
M  V30 4 C -1.2812 -2.755 0.9639 0
M  V30 5 N 0.9904 0.1611 0.2822 0
M  V30 6 C 1.0937 -2.187 -0.3595 0
M  V30 7 C -0.634 -3.7614 0.2503 0
M  V30 8 C 0.3073 1.2657 -0.1094 0
M  V30 9 Cl 2.5861 -1.9017 -1.195 0
M  V30 10 C 0.5598 -3.4793 -0.4059 0
M  V30 11 N -0.8703 1.3429 -0.6594 0
M  V30 12 N 0.9641 2.436 0.0817 0
M  V30 13 C -1.0847 2.7984 -0.8945 0
M  V30 14 C 0.1032 3.5337 -0.2632 0
M  V30 15 H -2.2031 -2.9841 1.4942 0
M  V30 16 H 1.9913 0.1946 0.1444 0
M  V30 17 H -1.0557 -4.7628 0.2149 0
M  V30 18 H 1.0687 -4.2656 -0.9579 0
M  V30 19 H 1.6829 2.5366 0.7817 0
M  V30 20 H -2.031 3.117 -0.4455 0
M  V30 21 H -1.1337 2.9852 -1.9727 0
M  V30 22 H 0.5794 4.2215 -0.9674 0
M  V30 23 H -0.2023 4.0846 0.6318 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 7 10
M  V30 15 1 13 14
M  V30 16 1 4 15
M  V30 17 1 5 16
M  V30 18 1 7 17
M  V30 19 1 10 18
M  V30 20 1 12 19
M  V30 21 1 13 20
M  V30 22 1 13 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>
2803

>  <SMILES>
ClC1=CC=CC(Cl)=C1NC1=NCCN1

>  <DRUGBANK_ID>
DB00575

$$$$
DB00814
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 -2.5692 -0.6625 0.2484 0
M  V30 2 O -3.1763 -1.5069 1.2558 0
M  V30 3 O -2.6406 -0.988 -1.1591 0
M  V30 4 N -0.9211 -0.4558 0.668 0
M  V30 5 C -3.1845 0.9716 0.4557 0
M  V30 6 C -0.2974 0.5858 -0.1231 0
M  V30 7 C -0.6613 -0.3703 2.1298 0
M  V30 8 C -2.3083 2.0248 0.1752 0
M  V30 9 C -4.4828 1.1804 0.9296 0
M  V30 10 C -0.9366 1.7611 -0.3126 0
M  V30 11 C 1.0844 0.338 -0.6561 0
M  V30 12 C -2.7895 3.3293 0.3519 0
M  V30 13 C -4.9347 2.485 1.1063 0
M  V30 14 O -0.3687 2.8307 -0.9885 0
M  V30 15 O 1.7206 1.2618 -1.1545 0
M  V30 16 N 1.456 -0.9748 -0.5317 0
M  V30 17 C -4.091 3.5573 0.8149 0
M  V30 18 C 2.7019 -1.4115 -0.8649 0
M  V30 19 S 2.811 -3.0916 -1.1389 0
M  V30 20 N 3.8219 -0.7382 -0.898 0
M  V30 21 C 4.4977 -2.9181 -1.4076 0
M  V30 22 C 4.852 -1.5944 -1.2346 0
M  V30 23 C 5.3419 -4.0867 -1.7609 0
M  V30 24 H -0.9375 -1.3115 2.6143 0
M  V30 25 H 0.4079 -0.2184 2.3128 0
M  V30 26 H -1.209 0.4557 2.5927 0
M  V30 27 H -5.1368 0.3406 1.1531 0
M  V30 28 H -2.1532 4.1851 0.1309 0
M  V30 29 H -5.9444 2.6697 1.4661 0
M  V30 30 H 0.544 2.5842 -1.266 0
M  V30 31 H 0.7936 -1.6494 -0.1737 0
M  V30 32 H -4.4452 4.5777 0.9452 0
M  V30 33 H 5.8543 -1.1949 -1.3356 0
M  V30 34 H 5.3105 -4.8425 -0.9694 0
M  V30 35 H 5.0004 -4.5451 -2.6948 0
M  V30 36 H 6.3863 -3.7874 -1.8971 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 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 8 10
M  V30 24 1 13 17
M  V30 25 2 21 22
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 7 26
M  V30 29 1 9 27
M  V30 30 1 12 28
M  V30 31 1 13 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 22 33
M  V30 36 1 23 34
M  V30 37 1 23 35
M  V30 38 1 23 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54677470

>  <SMILES>
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O

>  <DRUGBANK_ID>
DB00814

$$$$
DB00701
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 S 3.8343 -0.8777 -1.6761 0
M  V30 2 O 3.9062 0.0979 -2.7437 0
M  V30 3 O 4.5321 -2.1412 -1.7611 0
M  V30 4 N 2.1564 -1.1899 -1.3902 0
M  V30 5 C 4.3365 -0.1053 -0.1592 0
M  V30 6 C 1.3192 0.0687 -1.336 0
M  V30 7 C 1.5827 -2.1892 -2.3565 0
M  V30 8 C 4.7129 1.2379 -0.142 0
M  V30 9 C 4.3587 -0.8659 1.0111 0
M  V30 10 C 0.1776 -0.1161 -0.3201 0 CFG=1
M  V30 11 C 1.6619 -3.619 -1.7956 0
M  V30 12 C 5.0933 1.8262 1.0669 0
M  V30 13 C 4.7409 -0.2643 2.2123 0
M  V30 14 O 0.7346 -0.3804 0.9762 0
M  V30 15 C -0.7586 1.1184 -0.2559 0 CFG=1
M  V30 16 C 0.7486 -3.8131 -0.5844 0
M  V30 17 C 1.2881 -4.6228 -2.8886 0
M  V30 18 C 5.1156 1.0823 2.251 0
M  V30 19 N -2.0158 0.7502 0.3962 0
M  V30 20 C -0.108 2.3215 0.4621 0
M  V30 21 N 5.4718 1.6772 3.4459 0
M  V30 22 C -3.004 0.0712 -0.241 0
M  V30 23 C -0.9278 3.5893 0.3558 0
M  V30 24 O -2.9654 -0.2938 -1.4064 0
M  V30 25 O -4.0186 -0.1569 0.6239 0
M  V30 26 C -0.9854 4.3005 -0.8508 0
M  V30 27 C -1.6458 4.0672 1.4606 0
M  V30 28 C -5.1394 -0.8814 0.0834 0 CFG=2
M  V30 29 C -1.7494 5.4644 -0.9501 0
M  V30 30 C -2.4089 5.2314 1.3587 0
M  V30 31 C -6.3133 -0.7491 1.044 0
M  V30 32 C -4.8738 -2.3695 0.1252 0
M  V30 33 C -2.4612 5.9291 0.1539 0
M  V30 34 O -6.2145 -1.8249 1.9968 0
M  V30 35 C -5.1598 -2.6988 1.5752 0
M  V30 36 H 1.9428 0.9065 -1.015 0
M  V30 37 H 0.9295 0.306 -2.3323 0
M  V30 38 H 2.1139 -2.1178 -3.3138 0
M  V30 39 H 0.5364 -1.9465 -2.5798 0
M  V30 40 H 4.7118 1.8325 -1.0522 0
M  V30 41 H 4.0836 -1.9178 0.9947 0
M  V30 42 H -0.4052 -1.0022 -0.5939 0
M  V30 43 H 2.6862 -3.8404 -1.4776 0
M  V30 44 H 5.3774 2.8756 1.0773 0
M  V30 45 H 4.7482 -0.8588 3.1225 0
M  V30 46 H 1.4149 -1.0655 0.8314 0
M  V30 47 H -1.0157 1.3985 -1.2859 0
M  V30 48 H -0.2919 -3.5715 -0.8257 0
M  V30 49 H 1.0627 -3.1824 0.2514 0
M  V30 50 H 0.7807 -4.8514 -0.237 0
M  V30 51 H 0.2635 -4.4633 -3.2418 0
M  V30 52 H 1.9617 -4.5313 -3.7471 0
M  V30 53 H 1.362 -5.65 -2.5161 0
M  V30 54 H -2.1466 0.9215 1.3837 0
M  V30 55 H 0.8818 2.5355 0.0431 0
M  V30 56 H 0.0576 2.0869 1.5217 0
M  V30 57 H 5.5259 1.1336 4.2962 0
M  V30 58 H 5.7825 2.6385 3.4715 0
M  V30 59 H -0.4359 3.9547 -1.7229 0
M  V30 60 H -1.6159 3.5372 2.4098 0
M  V30 61 H -5.3944 -0.4952 -0.9092 0
M  V30 62 H -1.7896 6.0091 -1.8897 0
M  V30 63 H -2.9629 5.5944 2.2205 0
M  V30 64 H -7.2664 -0.8746 0.5199 0
M  V30 65 H -6.3223 0.2007 1.5863 0
M  V30 66 H -3.8615 -2.6639 -0.1631 0
M  V30 67 H -5.592 -2.8906 -0.5182 0
M  V30 68 H -3.0559 6.8353 0.0756 0
M  V30 69 H -4.2875 -2.504 2.2085 0
M  V30 70 H -5.4659 -3.7391 1.7161 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 13 18
M  V30 36 1 30 33
M  V30 37 1 34 35
M  V30 38 1 6 36
M  V30 39 1 6 37
M  V30 40 1 7 38
M  V30 41 1 7 39
M  V30 42 1 8 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 11 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 16 48
M  V30 51 1 16 49
M  V30 52 1 16 50
M  V30 53 1 17 51
M  V30 54 1 17 52
M  V30 55 1 17 53
M  V30 56 1 19 54
M  V30 57 1 20 55
M  V30 58 1 20 56
M  V30 59 1 21 57
M  V30 60 1 21 58
M  V30 61 1 26 59
M  V30 62 1 27 60
M  V30 63 1 28 61
M  V30 64 1 29 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 31 65
M  V30 68 1 32 66
M  V30 69 1 32 67
M  V30 70 1 33 68
M  V30 71 1 35 69
M  V30 72 1 35 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 15 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65016

>  <SMILES>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1

>  <DRUGBANK_ID>
DB00701

$$$$
DB00862
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3625 1.7635 -2.4857 0
M  V30 2 O -1.3789 3.1699 -2.8252 0
M  V30 3 O -0.6533 0.8033 -3.3039 0
M  V30 4 N -2.9705 1.2287 -2.3152 0
M  V30 5 C -0.7356 1.6435 -0.8276 0
M  V30 6 C -3.125 -0.2133 -1.9414 0
M  V30 7 C -3.8091 1.5242 -3.5215 0
M  V30 8 C 0.2323 0.6856 -0.5154 0
M  V30 9 C -1.2034 2.5401 0.1406 0
M  V30 10 C -4.6102 -0.5391 -1.6871 0
M  V30 11 C -5.2851 1.1653 -3.2533 0
M  V30 12 C 0.7116 0.6153 0.795 0
M  V30 13 C -0.7104 2.467 1.4445 0
M  V30 14 N -5.4653 -0.2497 -2.8601 0
M  V30 15 C 1.7262 -0.4172 1.1226 0
M  V30 16 C 0.2346 1.4933 1.7762 0
M  V30 17 C -6.8682 -0.5662 -2.5497 0
M  V30 18 N 1.3744 -1.3388 1.9656 0
M  V30 19 N 2.9398 -0.3168 0.4942 0
M  V30 20 O 0.7718 1.4789 3.0353 0
M  V30 21 C -7.7714 -0.5297 -3.7774 0
M  V30 22 C 2.2587 -2.3256 2.3461 0
M  V30 23 N 3.8531 -1.2419 0.8662 0
M  V30 24 C -0.1427 0.8962 3.9734 0
M  V30 25 O 1.9487 -3.2115 3.1324 0
M  V30 26 C 3.5563 -2.2235 1.7551 0
M  V30 27 C 5.1616 -1.4004 0.4745 0
M  V30 28 C 0.6344 0.5475 5.229 0
M  V30 29 C 4.7103 -2.9658 1.8845 0
M  V30 30 N 5.7012 -2.4418 1.082 0
M  V30 31 C 5.8555 -0.5157 -0.5056 0
M  V30 32 C 4.9632 -4.1585 2.7239 0
M  V30 33 C 6.7549 0.5193 0.1716 0
M  V30 34 C 5.9801 1.5985 0.9153 0
M  V30 35 H -2.7344 -0.854 -2.7407 0
M  V30 36 H -2.569 -0.424 -1.0231 0
M  V30 37 H -3.4348 0.9589 -4.3835 0
M  V30 38 H -3.7554 2.5928 -3.7556 0
M  V30 39 H 0.594 -0.007 -1.2714 0
M  V30 40 H -1.9394 3.2986 -0.1203 0
M  V30 41 H -4.9575 0.0311 -0.815 0
M  V30 42 H -4.6836 -1.6038 -1.4351 0
M  V30 43 H -5.6768 1.8279 -2.4699 0
M  V30 44 H -5.8423 1.3747 -4.1725 0
M  V30 45 H -1.0497 3.1784 2.1931 0
M  V30 46 H -6.9226 -1.5849 -2.1455 0
M  V30 47 H -7.2658 0.1046 -1.7778 0
M  V30 48 H 3.2258 0.4856 -0.0482 0
M  V30 49 H -8.7664 -0.907 -3.5185 0
M  V30 50 H -7.3734 -1.1596 -4.5797 0
M  V30 51 H -7.8975 0.4863 -4.1625 0
M  V30 52 H -0.6062 -0.0117 3.5683 0
M  V30 53 H -0.9278 1.6206 4.2189 0
M  V30 54 H -0.0222 0.107 5.9844 0
M  V30 55 H 1.4365 -0.162 5.0009 0
M  V30 56 H 1.1085 1.4403 5.6497 0
M  V30 57 H 5.1396 -0.0202 -1.1708 0
M  V30 58 H 6.479 -1.1499 -1.1481 0
M  V30 59 H 4.2918 -4.9755 2.4425 0
M  V30 60 H 5.993 -4.509 2.6041 0
M  V30 61 H 4.8053 -3.9248 3.7812 0
M  V30 62 H 7.4474 0.0282 0.8659 0
M  V30 63 H 7.3668 1.0042 -0.5983 0
M  V30 64 H 6.67 2.3526 1.3076 0
M  V30 65 H 5.2714 2.1024 0.2506 0
M  V30 66 H 5.426 1.1835 1.7626 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 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 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 11 14
M  V30 35 1 13 16
M  V30 36 1 23 26
M  V30 37 1 29 30
M  V30 38 1 6 35
M  V30 39 1 6 36
M  V30 40 1 7 37
M  V30 41 1 7 38
M  V30 42 1 8 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 10 42
M  V30 46 1 11 43
M  V30 47 1 11 44
M  V30 48 1 13 45
M  V30 49 1 17 46
M  V30 50 1 17 47
M  V30 51 1 19 48
M  V30 52 1 21 49
M  V30 53 1 21 50
M  V30 54 1 21 51
M  V30 55 1 24 52
M  V30 56 1 24 53
M  V30 57 1 28 54
M  V30 58 1 28 55
M  V30 59 1 28 56
M  V30 60 1 31 57
M  V30 61 1 31 58
M  V30 62 1 32 59
M  V30 63 1 32 60
M  V30 64 1 32 61
M  V30 65 1 33 62
M  V30 66 1 33 63
M  V30 67 1 34 64
M  V30 68 1 34 65
M  V30 69 1 34 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
110634

>  <SMILES>
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1

>  <DRUGBANK_ID>
DB00862

$$$$
DB00822
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.7146 -2.7772 -1.7963 0
M  V30 2 C -1.8931 -1.2243 -1.1515 0
M  V30 3 S -2.1505 0.1256 -2.2771 0
M  V30 4 N -1.9042 -0.9175 0.2265 0
M  V30 5 S -0.2642 0.4037 -3.0795 0
M  V30 6 C -1.7643 -1.9649 1.2551 0
M  V30 7 C -2.0973 0.4408 0.7652 0
M  V30 8 C 0.4832 1.525 -1.922 0
M  V30 9 C -0.3124 -2.1729 1.6604 0
M  V30 10 C -3.5666 0.7526 1.0111 0
M  V30 11 S 0.0044 3.1462 -1.9595 0
M  V30 12 N 1.476 0.9949 -1.0696 0
M  V30 13 C 2.2099 1.8435 -0.1124 0
M  V30 14 C 1.9012 -0.4162 -1.0804 0
M  V30 15 C 1.5369 1.8743 1.252 0
M  V30 16 C 3.0545 -0.656 -2.0441 0
M  V30 17 H -2.1881 -2.9104 0.9062 0
M  V30 18 H -2.3546 -1.6765 2.1327 0
M  V30 19 H -1.6718 1.1889 0.0961 0
M  V30 20 H -1.5387 0.5258 1.7045 0
M  V30 21 H 0.1214 -1.2518 2.0614 0
M  V30 22 H 0.2996 -2.4856 0.8094 0
M  V30 23 H -0.2421 -2.9455 2.4324 0
M  V30 24 H -4.0034 0.0554 1.7332 0
M  V30 25 H -4.1516 0.6826 0.089 0
M  V30 26 H -3.6766 1.7662 1.4091 0
M  V30 27 H 2.3113 2.8624 -0.4958 0
M  V30 28 H 3.2308 1.4572 -0.0115 0
M  V30 29 H 1.0685 -1.0716 -1.3363 0
M  V30 30 H 2.2029 -0.697 -0.0647 0
M  V30 31 H 1.4683 0.8701 1.6813 0
M  V30 32 H 0.5222 2.2787 1.1889 0
M  V30 33 H 2.1101 2.5005 1.9427 0
M  V30 34 H 3.9297 -0.0585 -1.7698 0
M  V30 35 H 2.7819 -0.3908 -3.07 0
M  V30 36 H 3.3457 -1.7108 -2.0298 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 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 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 15 33
M  V30 33 1 16 34
M  V30 34 1 16 35
M  V30 35 1 16 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3117

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

>  <DRUGBANK_ID>
DB00822

$$$$
DB00480
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 -0.3997 2.7208 -1.4397 0
M  V30 2 C -1.3671 2.193 -0.8946 0
M  V30 3 N -2.6408 2.5075 -1.3112 0
M  V30 4 C -1.2648 1.232 0.3015 0 CFG=2
M  V30 5 C -3.8328 2.0235 -0.8352 0
M  V30 6 N -0.0127 0.4867 0.3841 0
M  V30 7 C -2.4543 0.2687 0.2917 0
M  V30 8 O -4.9011 2.4059 -1.3028 0
M  V30 9 C -3.7555 1.0527 0.3165 0
M  V30 10 C 0.5324 0.0676 1.5842 0
M  V30 11 C 0.7116 -0.0346 -0.7676 0
M  V30 12 O 0.1272 0.2957 2.7076 0
M  V30 13 C 1.6967 -0.7602 1.2542 0
M  V30 14 C 1.8086 -0.8291 -0.1373 0
M  V30 15 C 2.5577 -1.4133 2.1133 0
M  V30 16 C 2.8286 -1.5558 -0.7266 0
M  V30 17 C 3.5712 -2.1724 1.5353 0
M  V30 18 N 2.9461 -1.6904 -2.096 0
M  V30 19 C 3.6952 -2.2483 0.1333 0
M  V30 20 H -2.7061 3.1683 -2.0734 0
M  V30 21 H -1.3308 1.8536 1.2046 0
M  V30 22 H -2.4194 -0.3638 -0.6049 0
M  V30 23 H -2.4151 -0.4024 1.1577 0
M  V30 24 H -3.851 1.6209 1.2483 0
M  V30 25 H -4.603 0.3624 0.2478 0
M  V30 26 H 1.1196 0.7874 -1.3592 0
M  V30 27 H 0.044 -0.6668 -1.3595 0
M  V30 28 H 2.4367 -1.3431 3.1888 0
M  V30 29 H 4.2693 -2.7164 2.1671 0
M  V30 30 H 3.7519 -2.1667 -2.4813 0
M  V30 31 H 2.4309 -1.0867 -2.7217 0
M  V30 32 H 4.4924 -2.8615 -0.2817 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 7 9
M  V30 20 2 13 14
M  V30 21 1 17 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 7 22
M  V30 25 1 7 23
M  V30 26 1 9 24
M  V30 27 1 9 25
M  V30 28 1 11 26
M  V30 29 1 11 27
M  V30 30 1 15 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 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>
216326

>  <SMILES>
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O

>  <DRUGBANK_ID>
DB00480

$$$$
DB00879
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 -2.1267 -2.3723 -0.4904 0
M  V30 2 C -0.7537 -2.061 -1.6425 0 CFG=1
M  V30 3 C -1.7547 -0.8845 0.4613 0
M  V30 4 O 0.03 -0.9755 -1.1347 0
M  V30 5 C 0.1248 -3.3065 -1.8035 0
M  V30 6 C -0.8691 -0.0609 -0.4811 0 CFG=2
M  V30 7 O -0.5932 -4.406 -2.3581 0
M  V30 8 N -0.1195 0.9709 0.2261 0
M  V30 9 C -0.815 2.1434 0.5552 0
M  V30 10 C 1.194 0.786 0.6072 0
M  V30 11 O -2.0016 2.266 0.258 0
M  V30 12 N -0.15 3.1437 1.2281 0
M  V30 13 C 1.8398 1.7395 1.2683 0
M  V30 14 C 1.093 2.9805 1.5724 0
M  V30 15 F 3.1172 1.6447 1.6745 0
M  V30 16 N 1.6975 4.0068 2.237 0
M  V30 17 H -1.1809 -1.774 -2.6099 0
M  V30 18 H -1.2084 -1.1839 1.3618 0
M  V30 19 H -2.6616 -0.3533 0.7618 0
M  V30 20 H 0.9643 -3.0819 -2.4705 0
M  V30 21 H 0.5656 -3.6136 -0.8478 0
M  V30 22 H -1.4787 0.4226 -1.2577 0
M  V30 23 H -1.3694 -4.5496 -1.7837 0
M  V30 24 H 1.6838 -0.1468 0.3533 0
M  V30 25 H 1.1583 4.8422 2.4259 0
M  V30 26 H 2.6622 3.9635 2.5364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 4 6
M  V30 17 1 13 14
M  V30 18 1 2 17
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 7 23
M  V30 25 1 10 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60877

>  <SMILES>
NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1

>  <DRUGBANK_ID>
DB00879

$$$$
DB00166
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4929 -0.0821 -3.0426 0
M  V30 2 S -2.0826 -0.3971 -4.2972 0
M  V30 3 C -1.4399 0.0231 -1.4877 0 CFG=1
M  V30 4 C -3.372 -0.377 -3.0291 0
M  V30 5 C -2.7133 -0.7991 -1.7214 0
M  V30 6 C -0.6516 -0.495 -0.2782 0
M  V30 7 C 0.5559 0.3768 0.0855 0
M  V30 8 C 1.2387 -0.1286 1.3582 0
M  V30 9 C 2.4508 0.7284 1.7183 0
M  V30 10 C 3.1213 0.2413 2.9742 0
M  V30 11 O 2.7767 -0.682 3.6908 0
M  V30 12 O 4.2166 0.968 3.2717 0
M  V30 13 H -1.7079 1.0744 -1.3273 0
M  V30 14 H -4.1832 -1.0576 -3.3032 0
M  V30 15 H -3.7839 0.6345 -2.9521 0
M  V30 16 H -3.4154 -0.6477 -0.8925 0
M  V30 17 H -2.488 -1.8747 -1.7402 0
M  V30 18 H -1.3275 -0.528 0.5865 0
M  V30 19 H -0.3225 -1.5281 -0.4506 0
M  V30 20 H 0.2287 1.4131 0.2336 0
M  V30 21 H 1.2839 0.3799 -0.7331 0
M  V30 22 H 1.5523 -1.171 1.2208 0
M  V30 23 H 0.5223 -0.1225 2.1893 0
M  V30 24 H 3.1828 0.6955 0.9039 0
M  V30 25 H 2.1394 1.7666 1.878 0
M  V30 26 H 4.5573 0.5585 4.0945 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 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 4 5
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 7 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 9 25
M  V30 26 1 12 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>
6112

>  <SMILES>
OC(=O)CCCC[C@@H]1CCSS1

>  <DRUGBANK_ID>
DB00166

$$$$
DB00740
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 S -1.7502 -0.7498 1.5834 0
M  V30 2 C -1.5582 0.6543 2.5472 0
M  V30 3 C -0.522 -0.188 0.515 0
M  V30 4 N -0.654 1.5054 2.1365 0
M  V30 5 N -2.2955 0.8488 3.6453 0
M  V30 6 C -0.0543 1.0405 0.9797 0
M  V30 7 C -0.0132 -0.7962 -0.65 0
M  V30 8 C 0.9615 1.6912 0.2559 0
M  V30 9 C 0.9967 -0.1344 -1.3569 0
M  V30 10 C 1.4741 1.0963 -0.9025 0
M  V30 11 O 1.6011 -0.5774 -2.5008 0
M  V30 12 C 1.1802 -1.8201 -3.037 0
M  V30 13 F 1.3979 -2.8255 -2.1628 0
M  V30 14 F -0.1274 -1.7877 -3.3708 0
M  V30 15 F 1.8937 -2.0736 -4.1559 0
M  V30 16 H -2.992 0.186 3.9554 0
M  V30 17 H -2.1607 1.6873 4.1953 0
M  V30 18 H -0.4193 -1.753 -0.9592 0
M  V30 19 H 1.3386 2.6484 0.6019 0
M  V30 20 H 2.2599 1.6098 -1.4537 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 4 6
M  V30 16 1 9 10
M  V30 17 1 5 16
M  V30 18 1 5 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 10 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5070

>  <SMILES>
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2

>  <DRUGBANK_ID>
DB00740

$$$$
DB00563
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 -0.6325 1.5027 -3.7205 0
M  V30 2 C -1.3696 1.2203 -2.7826 0
M  V30 3 N -2.6558 1.6933 -2.6742 0
M  V30 4 C -0.9005 0.3006 -1.7101 0
M  V30 5 C -3.2202 2.6565 -3.6188 0 CFG=2
M  V30 6 C 0.1054 -0.6163 -2.0163 0
M  V30 7 C -1.4115 0.3338 -0.4124 0
M  V30 8 C -4.1282 3.5864 -2.8167 0
M  V30 9 C -4.038 1.9759 -4.7186 0
M  V30 10 C 0.5797 -1.5008 -1.0384 0
M  V30 11 C -0.9282 -0.5587 0.5561 0
M  V30 12 O -4.6742 3.3174 -1.7554 0
M  V30 13 O -4.3276 4.7799 -3.4093 0
M  V30 14 C -3.1807 1.1609 -5.687 0
M  V30 15 C 0.0828 -1.4926 0.2744 0
M  V30 16 C -4.0077 0.6137 -6.8174 0
M  V30 17 N 0.5639 -2.3692 1.2372 0
M  V30 18 O -5.2135 0.7143 -6.9671 0
M  V30 19 O -3.2589 -0.0528 -7.7167 0
M  V30 20 C 2.0003 -2.6757 1.331 0
M  V30 21 C -0.2438 -2.6938 2.4107 0
M  V30 22 C 2.7214 -1.722 2.2592 0
M  V30 23 N 3.062 -2.1506 3.4983 0
M  V30 24 C 3.0088 -0.4272 1.8674 0
M  V30 25 C 3.7056 -1.2462 4.3029 0
M  V30 26 N 3.6446 0.4611 2.6697 0
M  V30 27 C 3.9979 0.0615 3.8966 0
M  V30 28 C 4.1192 -1.5322 5.5993 0
M  V30 29 N 4.6147 0.9455 4.6734 0
M  V30 30 N 4.7497 -0.6553 6.3953 0
M  V30 31 N 3.9454 -2.8045 6.1313 0
M  V30 32 C 4.9685 0.5557 5.892 0
M  V30 33 N 5.604 1.4634 6.6855 0
M  V30 34 H -3.2555 1.4033 -1.91 0
M  V30 35 H -2.4045 3.255 -4.0405 0
M  V30 36 H 0.5185 -0.659 -3.0225 0
M  V30 37 H -2.1625 1.0601 -0.1157 0
M  V30 38 H -4.802 1.3258 -4.2706 0
M  V30 39 H -4.5886 2.7392 -5.2847 0
M  V30 40 H 1.3282 -2.2261 -1.3453 0
M  V30 41 H -1.345 -0.4821 1.5575 0
M  V30 42 H -4.9263 5.2612 -2.8 0
M  V30 43 H -2.3961 1.7952 -6.1135 0
M  V30 44 H -2.7223 0.3122 -5.1698 0
M  V30 45 H -3.9029 -0.3556 -8.3901 0
M  V30 46 H 2.1203 -3.6961 1.7183 0
M  V30 47 H 2.5073 -2.6822 0.3606 0
M  V30 48 H -1.2776 -2.9225 2.1278 0
M  V30 49 H -0.2422 -1.8679 3.1304 0
M  V30 50 H 0.146 -3.5818 2.9205 0
M  V30 51 H 2.7316 -0.0506 0.8878 0
M  V30 52 H 3.2249 -3.3877 5.7273 0
M  V30 53 H 4.2462 -2.9348 7.0857 0
M  V30 54 H 5.8903 1.1763 7.6048 0
M  V30 55 H 5.784 2.3776 6.3072 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 11 15
M  V30 34 1 26 27
M  V30 35 2 30 32
M  V30 36 1 3 34
M  V30 37 1 5 35
M  V30 38 1 6 36
M  V30 39 1 7 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 19 45
M  V30 48 1 20 46
M  V30 49 1 20 47
M  V30 50 1 21 48
M  V30 51 1 21 49
M  V30 52 1 21 50
M  V30 53 1 24 51
M  V30 54 1 31 52
M  V30 55 1 31 53
M  V30 56 1 33 54
M  V30 57 1 33 55
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>
126941

>  <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)NC(=N)N=C2N=C1)C(O)=O

>  <DRUGBANK_ID>
DB00563

$$$$
DB00490
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0795 1.9115 4.1452 0
M  V30 2 C 0.918 1.1932 4.0732 0
M  V30 3 N 1.4338 0.716 2.8708 0
M  V30 4 C 1.6746 0.8309 5.3297 0
M  V30 5 C 2.5184 -0.1485 2.7416 0
M  V30 6 C 0.7365 1.0973 1.6426 0
M  V30 7 C 2.3363 -0.5373 5.2362 0
M  V30 8 O 2.913 -0.5792 1.657 0
M  V30 9 C 3.2513 -0.523 4.01 0
M  V30 10 C -0.3552 0.0816 1.2877 0
M  V30 11 C 3.1275 -0.8623 6.5134 0
M  V30 12 C 1.3231 -1.6949 5.2109 0
M  V30 13 C -1.1475 0.456 0.031 0
M  V30 14 C 3.2706 -2.3815 6.5158 0
M  V30 15 C 2.1035 -2.9176 5.6884 0
M  V30 16 C -0.3281 0.3109 -1.2597 0
M  V30 17 N -1.0715 0.7481 -2.4536 0
M  V30 18 C -0.1506 0.8348 -3.6138 0
M  V30 19 C -2.162 -0.1909 -2.8079 0
M  V30 20 C -0.8432 1.2845 -4.9187 0
M  V30 21 C -2.9317 0.2133 -4.0868 0
M  V30 22 N -2.0221 0.4694 -5.2009 0
M  V30 23 C -2.5675 0.5489 -6.4677 0
M  V30 24 N -1.8353 1.0875 -7.4592 0
M  V30 25 N -3.8091 0.0734 -6.6729 0
M  V30 26 C -2.3816 1.1436 -8.6884 0
M  V30 27 C -4.3163 0.1496 -7.9176 0
M  V30 28 C -3.6377 0.6831 -8.9807 0
M  V30 29 H 2.4225 1.6153 5.5004 0
M  V30 30 H 0.9715 0.8624 6.171 0
M  V30 31 H 0.2911 2.0913 1.7665 0
M  V30 32 H 1.4683 1.1747 0.8324 0
M  V30 33 H 4.0612 0.2057 4.1405 0
M  V30 34 H 3.7193 -1.501 3.8499 0
M  V30 35 H -1.0573 0.0076 2.128 0
M  V30 36 H 0.0813 -0.9171 1.1661 0
M  V30 37 H 2.563 -0.5554 7.4035 0
M  V30 38 H 4.101 -0.3628 6.5555 0
M  V30 39 H 0.8733 -1.8672 4.2281 0
M  V30 40 H 0.5029 -1.4999 5.9138 0
M  V30 41 H -2.0229 -0.2016 -0.0086 0
M  V30 42 H -1.5234 1.4823 0.1254 0
M  V30 43 H 4.2207 -2.6784 6.0574 0
M  V30 44 H 3.2626 -2.7797 7.5355 0
M  V30 45 H 1.4668 -3.5892 6.2732 0
M  V30 46 H 2.4826 -3.4898 4.8341 0
M  V30 47 H 0.5646 0.9393 -1.1655 0
M  V30 48 H 0.0212 -0.7237 -1.3696 0
M  V30 49 H 0.3276 -0.1393 -3.7853 0
M  V30 50 H 0.6481 1.554 -3.3948 0
M  V30 51 H -1.7551 -1.2018 -2.9468 0
M  V30 52 H -2.8955 -0.2445 -1.9967 0
M  V30 53 H -0.099 1.2087 -5.7209 0
M  V30 54 H -1.1382 2.3382 -4.8316 0
M  V30 55 H -3.6275 -0.6034 -4.3147 0
M  V30 56 H -3.5254 1.1143 -3.8847 0
M  V30 57 H -1.7511 1.5858 -9.4533 0
M  V30 58 H -5.3201 -0.2475 -8.0316 0
M  V30 59 H -4.0599 0.7355 -9.973 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 7 9
M  V30 29 1 14 15
M  V30 30 1 21 22
M  V30 31 1 27 28
M  V30 32 1 4 29
M  V30 33 1 4 30
M  V30 34 1 6 31
M  V30 35 1 6 32
M  V30 36 1 9 33
M  V30 37 1 9 34
M  V30 38 1 10 35
M  V30 39 1 10 36
M  V30 40 1 11 37
M  V30 41 1 11 38
M  V30 42 1 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 14 43
M  V30 47 1 14 44
M  V30 48 1 15 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 16 48
M  V30 52 1 18 49
M  V30 53 1 18 50
M  V30 54 1 19 51
M  V30 55 1 19 52
M  V30 56 1 20 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 26 57
M  V30 61 1 27 58
M  V30 62 1 28 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2477

>  <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

>  <DRUGBANK_ID>
DB00490

$$$$
DB00734
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 F 4.0231 -7.897 4.3455 0
M  V30 2 C 3.4083 -7.0435 3.5153 0
M  V30 3 C 2.678 -5.9873 4.0553 0
M  V30 4 C 3.5224 -7.2427 2.1396 0
M  V30 5 C 2.07 -5.1455 3.1306 0
M  V30 6 C 2.8947 -6.3726 1.2366 0
M  V30 7 O 1.314 -4.0544 3.4172 0
M  V30 8 C 2.1493 -5.2984 1.7568 0
M  V30 9 N 0.883 -3.4667 2.2418 0
M  V30 10 C 1.3802 -4.2152 1.2465 0
M  V30 11 C 1.1244 -3.8769 -0.1984 0
M  V30 12 C -0.3293 -3.4951 -0.505 0
M  V30 13 C 2.0894 -2.8099 -0.7261 0
M  V30 14 C -0.6595 -2.034 -0.1871 0
M  V30 15 C 1.6588 -1.3912 -0.3564 0
M  V30 16 N 0.2927 -1.1154 -0.8328 0
M  V30 17 C -0.048 0.2982 -0.5617 0
M  V30 18 C -1.2775 0.786 -1.3478 0
M  V30 19 C -1.5985 2.2274 -1.0355 0
M  V30 20 C -0.841 3.2565 -1.7965 0
M  V30 21 C -2.5284 2.6664 -0.1683 0
M  V30 22 O -0.0074 2.9187 -2.6357 0
M  V30 23 N -1.1379 4.5764 -1.5099 0
M  V30 24 N -2.8002 3.993 0.0451 0
M  V30 25 C -3.357 1.7469 0.6931 0
M  V30 26 C -2.1277 4.8814 -0.6114 0
M  V30 27 C -0.4557 5.5877 -2.3092 0
M  V30 28 C -2.4244 6.3373 -0.3016 0
M  V30 29 C -0.5388 6.9974 -1.7503 0
M  V30 30 C -1.9764 7.3039 -1.3792 0
M  V30 31 H 2.5919 -5.8341 5.1224 0
M  V30 32 H 4.1058 -8.0832 1.7731 0
M  V30 33 H 2.9866 -6.5306 0.1662 0
M  V30 34 H 1.326 -4.7985 -0.763 0
M  V30 35 H -1.0259 -4.1543 0.0276 0
M  V30 36 H -0.5088 -3.6579 -1.5768 0
M  V30 37 H 2.1314 -2.886 -1.8213 0
M  V30 38 H 3.1089 -2.9905 -0.3637 0
M  V30 39 H -1.6738 -1.852 -0.5579 0
M  V30 40 H -0.6905 -1.8699 0.8961 0
M  V30 41 H 1.7421 -1.231 0.7258 0
M  V30 42 H 2.3634 -0.7003 -0.8361 0
M  V30 43 H 0.7997 0.9306 -0.8572 0
M  V30 44 H -0.1925 0.4579 0.5154 0
M  V30 45 H -1.0999 0.6664 -2.4245 0
M  V30 46 H -2.1512 0.1604 -1.1417 0
M  V30 47 H -4.3646 1.6486 0.2765 0
M  V30 48 H -2.9247 0.7485 0.7992 0
M  V30 49 H -3.4452 2.1544 1.7069 0
M  V30 50 H 0.5966 5.3055 -2.4331 0
M  V30 51 H -0.9091 5.5565 -3.3084 0
M  V30 52 H -3.5001 6.4514 -0.1233 0
M  V30 53 H -1.9192 6.5721 0.6439 0
M  V30 54 H 0.1024 7.0878 -0.865 0
M  V30 55 H -0.1729 7.7156 -2.4919 0
M  V30 56 H -2.0641 8.334 -1.0172 0
M  V30 57 H -2.6208 7.211 -2.2619 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 6 8
M  V30 31 2 9 10
M  V30 32 1 15 16
M  V30 33 2 24 26
M  V30 34 1 29 30
M  V30 35 1 3 31
M  V30 36 1 4 32
M  V30 37 1 6 33
M  V30 38 1 11 34
M  V30 39 1 12 35
M  V30 40 1 12 36
M  V30 41 1 13 37
M  V30 42 1 13 38
M  V30 43 1 14 39
M  V30 44 1 14 40
M  V30 45 1 15 41
M  V30 46 1 15 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 25 47
M  V30 52 1 25 48
M  V30 53 1 25 49
M  V30 54 1 27 50
M  V30 55 1 27 51
M  V30 56 1 28 52
M  V30 57 1 28 53
M  V30 58 1 29 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 30 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5073

>  <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

>  <DRUGBANK_ID>
DB00734

$$$$
DB00738
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7981 1.407 -1.407 0
M  V30 2 C -2.4069 1.875 -2.5381 0
M  V30 3 C -2.5351 1.4893 -0.1874 0
M  V30 4 C -1.6291 1.7843 -3.6966 0
M  V30 5 C -3.6927 2.4131 -2.6167 0
M  V30 6 C -1.6747 0.9218 0.9426 0
M  V30 7 C -2.1246 2.2263 -4.9258 0
M  V30 8 C -4.1961 2.8556 -3.8458 0
M  V30 9 C -0.4067 1.7511 1.173 0
M  V30 10 C -3.4127 2.7606 -4.9999 0
M  V30 11 C 0.4173 1.2733 2.3692 0
M  V30 12 C -3.9439 3.2376 -6.3033 0
M  V30 13 C 1.0381 -0.1086 2.1729 0
M  V30 14 N -5.1742 3.0454 -6.6589 0
M  V30 15 N -3.1402 3.9027 -7.1674 0
M  V30 16 O 1.8466 -0.3869 3.3178 0
M  V30 17 C 2.5152 -1.5795 3.3348 0
M  V30 18 C 3.3007 -1.7893 4.4725 0
M  V30 19 C 2.4703 -2.5609 2.3428 0
M  V30 20 C 4.0377 -2.9664 4.6242 0
M  V30 21 C 3.2083 -3.7416 2.4877 0
M  V30 22 C 3.9929 -3.9431 3.6274 0
M  V30 23 C 4.7699 -5.1999 3.7853 0
M  V30 24 N 5.3851 -5.7602 2.7929 0
M  V30 25 N 4.8523 -5.806 4.994 0
M  V30 26 H -3.45 0.8898 -0.2643 0
M  V30 27 H -2.7926 2.5318 0.0354 0
M  V30 28 H -0.6289 1.3608 -3.6407 0
M  V30 29 H -4.3289 2.5078 -1.7427 0
M  V30 30 H -2.2682 0.8908 1.8636 0
M  V30 31 H -1.3955 -0.1067 0.6883 0
M  V30 32 H -1.5112 2.1288 -5.8169 0
M  V30 33 H -5.19 3.2945 -3.8884 0
M  V30 34 H -0.6918 2.7959 1.3487 0
M  V30 35 H 0.2196 1.7422 0.2731 0
M  V30 36 H -0.1971 1.2742 3.2783 0
M  V30 37 H 1.2208 1.9967 2.5583 0
M  V30 38 H 0.2495 -0.8644 2.0893 0
M  V30 39 H 1.6567 -0.1051 1.2676 0
M  V30 40 H -5.6807 2.502 -5.9543 0
M  V30 41 H -2.2011 4.1957 -6.9432 0
M  V30 42 H -3.5577 4.2178 -8.0339 0
M  V30 43 H 3.342 -1.0247 5.245 0
M  V30 44 H 1.8687 -2.4433 1.4475 0
M  V30 45 H 4.6571 -3.1002 5.5065 0
M  V30 46 H 3.1455 -4.5074 1.7186 0
M  V30 47 H 5.2911 -5.2022 1.9396 0
M  V30 48 H 4.3261 -5.5109 5.8028 0
M  V30 49 H 5.3819 -6.6671 5.0415 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 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 8 10
M  V30 26 1 21 22
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 4 28
M  V30 30 1 5 29
M  V30 31 1 6 30
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 9 34
M  V30 36 1 9 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 15 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 24 47
M  V30 49 1 25 48
M  V30 50 1 25 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4735

>  <SMILES>
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

>  <DRUGBANK_ID>
DB00738

$$$$
DB00580
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 3.3423 -1.3848 -2.8527 0
M  V30 2 O 4.2658 -0.4076 -3.3796 0
M  V30 3 O 3.7674 -2.6865 -2.395 0
M  V30 4 N 2.2205 -1.664 -4.0697 0
M  V30 5 C 2.3439 -0.6264 -1.6044 0
M  V30 6 C 2.2301 0.7656 -1.5606 0
M  V30 7 C 1.7137 -1.4237 -0.6455 0
M  V30 8 C 1.4612 1.3628 -0.5587 0
M  V30 9 C 0.9461 -0.8215 0.354 0
M  V30 10 C 0.8154 0.5731 0.403 0
M  V30 11 C 0.0095 1.1885 1.438 0
M  V30 12 C -1.3608 1.008 1.8078 0
M  V30 13 C 0.5003 2.0805 2.3675 0
M  V30 14 N -1.651 1.755 2.8867 0
M  V30 15 C -2.3842 0.1658 1.1875 0
M  V30 16 O -0.496 2.4253 3.2224 0
M  V30 17 C 1.8163 2.6953 2.6287 0
M  V30 18 C -3.3073 -0.5231 1.9884 0
M  V30 19 C -2.4704 0.0355 -0.2056 0
M  V30 20 C -4.2838 -1.3373 1.4097 0
M  V30 21 C -3.4475 -0.7795 -0.7834 0
M  V30 22 C -4.3513 -1.467 0.0243 0
M  V30 23 H 2.1338 -2.6672 -4.2353 0
M  V30 24 H 2.4746 -1.1316 -4.9023 0
M  V30 25 H 2.7313 1.3883 -2.2984 0
M  V30 26 H 1.8141 -2.5067 -0.668 0
M  V30 27 H 1.3649 2.4467 -0.5404 0
M  V30 28 H 0.4561 -1.4494 1.0965 0
M  V30 29 H 1.9869 3.5331 1.946 0
M  V30 30 H 2.6217 1.9673 2.4914 0
M  V30 31 H 1.8802 3.0735 3.654 0
M  V30 32 H -3.27 -0.4296 3.0724 0
M  V30 33 H -1.7903 0.5759 -0.859 0
M  V30 34 H -4.9926 -1.8657 2.0421 0
M  V30 35 H -3.5065 -0.8719 -1.8648 0
M  V30 36 H -5.1134 -2.098 -0.4258 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 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 10
M  V30 23 1 14 16
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 4 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 8 27
M  V30 30 1 9 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
119607

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

>  <DRUGBANK_ID>
DB00580

$$$$
DB00138
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.7369 -1.2285 0.0818 0
M  V30 2 S 0.3176 -0.3187 -1.4238 0
M  V30 3 C -1.4528 0.1819 1.0298 0
M  V30 4 C 1.694 0.5341 -0.5414 0
M  V30 5 C -2.5342 0.9709 0.3046 0 CFG=2
M  V30 6 C 2.7374 -0.3847 0.0786 0 CFG=2
M  V30 7 N -3.5207 0.0371 -0.3882 0 CHG=1
M  V30 8 C -2.0368 2.0248 -0.7193 0
M  V30 9 N 3.1255 -1.5004 -0.8857 0 CHG=1
M  V30 10 C 2.3644 -1.012 1.4476 0
M  V30 11 O -2.782 1.9845 -1.7556 0
M  V30 12 O -1.039 2.7153 -0.4257 0 CHG=-1
M  V30 13 O 2.7416 -2.2319 1.4649 0
M  V30 14 O 1.7757 -0.3004 2.2878 0 CHG=-1
M  V30 15 H -0.6484 0.8304 1.3874 0
M  V30 16 H -1.8976 -0.2707 1.9236 0
M  V30 17 H 1.283 1.234 0.1912 0
M  V30 18 H 2.1858 1.1481 -1.3049 0
M  V30 19 H -3.1352 1.5264 1.0349 0
M  V30 20 H 3.6641 0.1758 0.2509 0
M  V30 21 H -3.0368 -0.7846 -0.762 0
M  V30 22 H -3.7658 0.6129 -1.2324 0
M  V30 23 H -4.3603 -0.1829 0.1428 0
M  V30 24 H 2.3116 -1.8088 -1.4258 0
M  V30 25 H 3.3106 -2.2813 -0.2074 0
M  V30 26 H 3.953 -1.3213 -1.45 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 3 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 9 24
M  V30 24 1 9 25
M  V30 25 1 9 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6992103

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

>  <DRUGBANK_ID>
DB00138

$$$$
DB00229
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 2.8833 1.6468 -0.9055 0
M  V30 2 C 1.8776 1.5426 -2.4138 0 CFG=1
M  V30 3 C 3.4391 -0.0829 -1.0262 0
M  V30 4 N 0.867 0.537 -2.1826 0
M  V30 5 C 0.7072 2.554 -2.6154 0 CFG=1
M  V30 6 C 2.3045 -1.0711 -1.2235 0
M  V30 7 C 1.0997 -0.7238 -1.7404 0
M  V30 8 C -0.2157 1.3128 -2.3851 0
M  V30 9 N 0.5602 3.6571 -1.6379 0
M  V30 10 C 2.648 -2.4888 -0.8165 0
M  V30 11 C -0.0297 -1.6904 -1.8446 0
M  V30 12 O -1.4023 1.1022 -2.3014 0
M  V30 13 C 1.3436 4.7877 -1.6942 0
M  V30 14 S 2.4402 -2.695 0.9825 0
M  V30 15 O -0.6261 -1.9788 -2.8652 0
M  V30 16 O -0.3279 -2.2251 -0.6512 0
M  V30 17 O 2.1987 4.9502 -2.5628 0
M  V30 18 C 1.1316 5.7764 -0.5629 0
M  V30 19 C 1.7767 -4.2869 1.013 0
M  V30 20 C -0.3069 6.1411 -0.4006 0
M  V30 21 N 2.1133 -5.2844 0.2281 0
M  V30 22 N 0.8018 -4.7102 1.8694 0
M  V30 23 N -1.1904 5.165 0.0491 0
M  V30 24 C -0.8872 7.3687 -0.6531 0
M  V30 25 N 1.3415 -6.349 0.6237 0
M  V30 26 N 0.5525 -6.016 1.6364 0
M  V30 27 C 0.1664 -4.042 2.9768 0
M  V30 28 C -2.4066 5.649 0.1183 0
M  V30 29 S -2.5671 7.2982 -0.3278 0
M  V30 30 C -0.9086 -3.0095 2.5953 0
M  V30 31 N -3.4611 4.9233 0.4983 0
M  V30 32 N -2.0101 -3.4704 1.7236 0
M  V30 33 C -2.9269 -2.3532 1.454 0
M  V30 34 C -2.765 -4.5778 2.3189 0
M  V30 35 H 2.4557 1.3661 -3.3286 0
M  V30 36 H 3.9762 -0.2946 -0.0966 0
M  V30 37 H 4.1557 -0.1768 -1.8493 0
M  V30 38 H 0.6266 2.9307 -3.6431 0
M  V30 39 H -0.1803 3.6384 -0.9338 0
M  V30 40 H 2.0391 -3.2089 -1.3729 0
M  V30 41 H 3.6881 -2.7145 -1.0782 0
M  V30 42 H -1.0912 -2.8258 -0.7964 0
M  V30 43 H 1.5074 5.3254 0.3624 0
M  V30 44 H 1.7322 6.6701 -0.7661 0
M  V30 45 H -0.4208 8.2775 -1.0063 0
M  V30 46 H -0.2578 -4.8091 3.6355 0
M  V30 47 H 0.9573 -3.5499 3.5553 0
M  V30 48 H -1.3216 -2.6013 3.5281 0
M  V30 49 H -0.406 -2.1728 2.0955 0
M  V30 50 H -4.3956 5.3071 0.5262 0
M  V30 51 H -3.3484 3.9448 0.7277 0
M  V30 52 H -2.3959 -1.5132 0.9936 0
M  V30 53 H -3.4145 -1.9902 2.3663 0
M  V30 54 H -3.7035 -2.6591 0.7443 0
M  V30 55 H -3.1795 -4.3135 3.2985 0
M  V30 56 H -2.1419 -5.4688 2.4357 0
M  V30 57 H -3.5931 -4.8727 1.6642 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 5 8
M  V30 35 2 6 7
M  V30 36 2 25 26
M  V30 37 1 28 29
M  V30 38 1 2 35
M  V30 39 1 3 36
M  V30 40 1 3 37
M  V30 41 1 5 38
M  V30 42 1 9 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 16 42
M  V30 46 1 18 43
M  V30 47 1 18 44
M  V30 48 1 24 45
M  V30 49 1 27 46
M  V30 50 1 27 47
M  V30 51 1 30 48
M  V30 52 1 30 49
M  V30 53 1 31 50
M  V30 54 1 31 51
M  V30 55 1 33 52
M  V30 56 1 33 53
M  V30 57 1 33 54
M  V30 58 1 34 55
M  V30 59 1 34 56
M  V30 60 1 34 57
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>
43708

>  <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O

>  <DRUGBANK_ID>
DB00229

$$$$
DB00313
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1511 -2.6876 0.4603 0
M  V30 2 C 0.5988 -2.0639 -0.4301 0
M  V30 3 O 0.2131 -2.6851 -1.5617 0
M  V30 4 C 0.2937 -0.5799 -0.4512 0
M  V30 5 C -0.1924 -0.1109 0.9311 0
M  V30 6 C 1.5693 0.1446 -0.9172 0
M  V30 7 C -1.5303 -0.7449 1.3297 0
M  V30 8 C 1.4508 1.6603 -1.101 0
M  V30 9 C -2.0108 -0.2251 2.6761 0
M  V30 10 C 0.3828 2.0726 -2.1013 0
M  V30 11 H 0.4794 -3.6179 -1.4213 0
M  V30 12 H -0.5128 -0.4158 -1.1762 0
M  V30 13 H -0.3213 0.9771 0.9282 0
M  V30 14 H 0.5615 -0.3401 1.6947 0
M  V30 15 H 1.9008 -0.2935 -1.8683 0
M  V30 16 H 2.38 -0.0523 -0.2029 0
M  V30 17 H -2.2874 -0.5224 0.5688 0
M  V30 18 H -1.4366 -1.8348 1.3859 0
M  V30 19 H 1.2623 2.1505 -0.1399 0
M  V30 20 H 2.4191 2.0385 -1.4513 0
M  V30 21 H -2.9661 -0.6883 2.942 0
M  V30 22 H -1.2892 -0.4566 3.4659 0
M  V30 23 H -2.1556 0.8596 2.6494 0
M  V30 24 H 0.4266 3.1529 -2.2733 0
M  V30 25 H 0.5292 1.5705 -3.0626 0
M  V30 26 H -0.6209 1.8375 -1.7354 0
M  V30 END ATOM
M  V30 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 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 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 END CTAB
M  END
>  <Molecule Name>
3121

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

>  <DRUGBANK_ID>
DB00313

$$$$
DB00230
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 -0.9975 -2.5339 -0.9208 0
M  V30 2 C -1.745 -1.5727 -0.8903 0
M  V30 3 O -2.7235 -1.4425 -1.8081 0
M  V30 4 C -1.7672 -0.449 0.1137 0
M  V30 5 C -0.4569 -0.2447 0.901 0 CFG=1
M  V30 6 C -0.2238 -1.4212 1.8767 0
M  V30 7 C 0.779 0.0138 0.0035 0
M  V30 8 N 0.814 -1.1226 2.8614 0
M  V30 9 C 0.6383 1.1431 -1.0383 0
M  V30 10 C 1.9155 1.2299 -1.8796 0
M  V30 11 C 0.3574 2.4997 -0.3907 0
M  V30 12 H -2.6179 -2.2282 -2.3844 0
M  V30 13 H -2.0155 0.4768 -0.4171 0
M  V30 14 H -2.5916 -0.6474 0.8092 0
M  V30 15 H -0.6113 0.6503 1.5195 0
M  V30 16 H 0.0567 -2.3327 1.3402 0
M  V30 17 H -1.1499 -1.6351 2.4221 0
M  V30 18 H 1.0445 -0.9141 -0.518 0
M  V30 19 H 1.6387 0.2513 0.643 0
M  V30 20 H 0.898 -1.9113 3.5027 0
M  V30 21 H 1.7177 -1.0545 2.3951 0
M  V30 22 H -0.1838 0.9078 -1.7236 0
M  V30 23 H 2.1146 0.2781 -2.3834 0
M  V30 24 H 2.7849 1.4748 -1.2601 0
M  V30 25 H 1.8214 2.0013 -2.6513 0
M  V30 26 H -0.6073 2.5054 0.1248 0
M  V30 27 H 1.1337 2.7605 0.3365 0
M  V30 28 H 0.3249 3.2912 -1.1472 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 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 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 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>
5486971

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

>  <DRUGBANK_ID>
DB00230

$$$$
DB00529
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.4191 -0.2514 -0.2514 0
M  V30 2 O 0.6736 -0.8989 -1.5812 0
M  V30 3 O 1.2054 1.1586 -0.2095 0
M  V30 4 O 1.2652 -1.029 0.8813 0
M  V30 5 C -1.3115 -0.0243 0.2682 0
M  V30 6 O -1.9115 -0.9271 0.8432 0
M  V30 7 O -1.9697 1.1455 0.0248 0
M  V30 8 H 2.0256 1.1309 -0.7335 0
M  V30 9 H 2.0855 -1.4125 0.5237 0
M  V30 10 H -2.8604 0.9972 0.4057 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 3 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3415

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

>  <DRUGBANK_ID>
DB00529

$$$$
DB00469
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.9146 1.165 -1.8313 0
M  V30 2 O -3.1676 1.8164 -1.5241 0
M  V30 3 O -1.8013 0.0721 -2.7695 0
M  V30 4 N -1.1044 0.7397 -0.3783 0
M  V30 5 C -0.9281 2.3966 -2.506 0
M  V30 6 C 0.3369 0.5648 -0.5619 0
M  V30 7 C -1.4747 1.5975 0.7809 0
M  V30 8 C 0.4127 2.3647 -2.1913 0
M  V30 9 C -1.3218 3.4598 -3.3534 0
M  V30 10 C 1.0537 1.3834 -1.3709 0
M  V30 11 C 1.021 -0.4978 0.2546 0
M  V30 12 S 1.2131 3.68 -2.9517 0
M  V30 13 C -0.237 4.2451 -3.6756 0
M  V30 14 O 2.4275 1.3219 -1.5146 0
M  V30 15 O 2.2472 -0.5436 0.3025 0
M  V30 16 N 0.1357 -1.3339 0.8795 0
M  V30 17 C 0.3951 -2.4023 1.7331 0
M  V30 18 N -0.7234 -2.9635 2.2401 0
M  V30 19 C 1.6674 -2.861 2.0435 0
M  V30 20 C -0.5705 -4.0133 3.0779 0
M  V30 21 C 1.7964 -3.9443 2.9122 0
M  V30 22 C 0.6572 -4.5349 3.4418 0
M  V30 23 H -2.5358 1.4704 1.0155 0
M  V30 24 H -0.9118 1.2996 1.6717 0
M  V30 25 H -1.2635 2.6523 0.5796 0
M  V30 26 H -2.3311 3.6406 -3.7042 0
M  V30 27 H -0.2176 5.126 -4.3034 0
M  V30 28 H 2.7795 0.6276 -0.9145 0
M  V30 29 H -0.8546 -1.1859 0.7212 0
M  V30 30 H 2.5621 -2.4112 1.6312 0
M  V30 31 H -1.4942 -4.4381 3.461 0
M  V30 32 H 2.7822 -4.3226 3.1684 0
M  V30 33 H 0.7246 -5.3798 4.1178 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 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 8 10
M  V30 23 1 12 13
M  V30 24 1 21 22
M  V30 25 1 7 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 16 29
M  V30 32 1 19 30
M  V30 33 1 20 31
M  V30 34 1 21 32
M  V30 35 1 22 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
54677971

>  <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O

>  <DRUGBANK_ID>
DB00469

$$$$
DB00413
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 S -3.5939 0.2392 -0.2392 0
M  V30 2 C -3.5957 -1.0083 -1.4274 0
M  V30 3 C -1.9552 0.5358 -0.578 0
M  V30 4 N -2.4552 -1.2006 -2.0472 0
M  V30 5 N -4.6966 -1.7209 -1.6843 0
M  V30 6 C -1.5141 -0.315 -1.5691 0
M  V30 7 C -1.1314 1.5879 0.089 0
M  V30 8 C -0.1139 -0.3168 -2.0777 0
M  V30 9 C 0.3871 1.336 -0.1578 0 CFG=2
M  V30 10 C 0.6314 0.9572 -1.6428 0
M  V30 11 N 0.8744 0.3345 0.8062 0
M  V30 12 C 2.3231 0.1571 0.7997 0
M  V30 13 C 2.763 -0.7868 1.9227 0
M  V30 14 C 2.4675 -0.2452 3.3146 0
M  V30 15 H -4.6662 -2.447 -2.3871 0
M  V30 16 H -5.5668 -1.5626 -1.1975 0
M  V30 17 H -1.3442 1.6388 1.1638 0
M  V30 18 H -1.4002 2.5629 -0.3376 0
M  V30 19 H 0.4037 -1.2018 -1.6899 0
M  V30 20 H -0.1099 -0.3893 -3.1708 0
M  V30 21 H 0.9037 2.2814 0.0525 0
M  V30 22 H 0.2868 1.7943 -2.266 0
M  V30 23 H 1.7006 0.8487 -1.8553 0
M  V30 24 H 0.4063 -0.5616 0.6666 0
M  V30 25 H 2.6524 -0.2726 -0.152 0
M  V30 26 H 2.8267 1.1227 0.9253 0
M  V30 27 H 2.2806 -1.7646 1.8032 0
M  V30 28 H 3.8429 -0.9553 1.8342 0
M  V30 29 H 2.8584 -0.9292 4.0746 0
M  V30 30 H 2.9395 0.7311 3.4631 0
M  V30 31 H 1.3917 -0.138 3.484 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 4 6
M  V30 15 1 9 10
M  V30 16 1 5 15
M  V30 17 1 5 16
M  V30 18 1 7 17
M  V30 19 1 7 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 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 14 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>
119570

>  <SMILES>
CCCN[C@H]1CCC2=C(C1)SC(N)=N2

>  <DRUGBANK_ID>
DB00413

$$$$
DB00299
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5683 -5.1829 -1.4899 0
M  V30 2 C 1.4376 -4.2485 -0.7068 0
M  V30 3 N 2.1978 -4.1423 0.4642 0
M  V30 4 C 0.4754 -3.1615 -0.9286 0
M  V30 5 C 2.0253 -3.1329 1.2667 0
M  V30 6 N -0.417 -2.9511 -1.9578 0
M  V30 7 C 0.3819 -2.1442 -0.0143 0
M  V30 8 N 1.14 -2.0984 1.0904 0
M  V30 9 N 2.7609 -3.0398 2.3939 0
M  V30 10 C -1.0277 -1.8217 -1.6524 0
M  V30 11 N -0.5664 -1.2886 -0.4721 0
M  V30 12 C -1.0332 -0.057 0.1309 0
M  V30 13 C -0.2627 1.157 -0.3882 0
M  V30 14 C -0.6112 2.4718 0.3448 0
M  V30 15 C 0.1619 3.6408 -0.2888 0
M  V30 16 C -2.1178 2.7714 0.3473 0
M  V30 17 O -0.316 3.8914 -1.6064 0
M  V30 18 O -2.6688 2.6474 -0.9553 0
M  V30 19 H 1.0983 -1.3627 1.7792 0
M  V30 20 H 3.4276 -3.7825 2.5694 0
M  V30 21 H 2.6458 -2.3286 3.096 0
M  V30 22 H -1.8005 -1.3458 -2.244 0
M  V30 23 H -2.1033 0.0206 -0.0893 0
M  V30 24 H -0.9242 -0.1555 1.2166 0
M  V30 25 H -0.4408 1.2589 -1.4665 0
M  V30 26 H 0.815 0.9749 -0.2804 0
M  V30 27 H -0.2795 2.3854 1.3875 0
M  V30 28 H 1.2328 3.4172 -0.3391 0
M  V30 29 H 0.0271 4.5532 0.3015 0
M  V30 30 H -2.3199 3.7824 0.7173 0
M  V30 31 H -2.6499 2.0752 1.0031 0
M  V30 32 H 0.263 4.5734 -1.9946 0
M  V30 33 H -2.086 3.1723 -1.547 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 10 11
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4725

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2

>  <DRUGBANK_ID>
DB00299

$$$$
DB00293
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3652 1.767 1.1242 0
M  V30 2 C 0.0493 0.8785 1.5601 0
M  V30 3 C -1.0933 1.6132 -0.5584 0
M  V30 4 N 0.42 0.6357 2.8626 0
M  V30 5 C 0.7004 0.4751 0.4062 0
M  V30 6 C -2.0453 2.2217 -1.4796 0
M  V30 7 C 0.0562 0.8889 -0.7983 0
M  V30 8 C 1.6816 -0.0334 3.19 0
M  V30 9 C -0.3582 1.1611 3.9799 0
M  V30 10 O -3.0901 2.7723 -1.136 0
M  V30 11 N -1.7026 2.1559 -2.8137 0
M  V30 12 C 1.6248 -1.5375 2.9956 0
M  V30 13 C -2.5648 2.6671 -3.8778 0 CFG=2
M  V30 14 C 2.7827 -2.2245 2.6017 0
M  V30 15 C 0.4613 -2.2819 3.2506 0
M  V30 16 C -2.4117 1.718 -5.0638 0
M  V30 17 C -2.1731 4.0819 -4.3097 0
M  V30 18 C 2.7569 -3.6155 2.4424 0
M  V30 19 C 0.4419 -3.6723 3.0893 0
M  V30 20 O -1.4463 1.0009 -5.2868 0
M  V30 21 O -3.4561 1.7514 -5.9134 0
M  V30 22 C -2.4679 5.1388 -3.2449 0
M  V30 23 C 3.9655 -4.3697 2.0144 0
M  V30 24 C 1.5916 -4.3467 2.6811 0
M  V30 25 C -2.1807 6.5229 -3.7584 0
M  V30 26 O 4.9955 -3.7371 1.803 0
M  V30 27 N 3.8975 -5.7393 1.8681 0
M  V30 28 N 1.6155 -5.7288 2.508 0
M  V30 29 O -1.7098 6.8255 -4.8413 0
M  V30 30 O -2.5011 7.4732 -2.8598 0
M  V30 31 C 2.7758 -6.3399 2.109 0
M  V30 32 C 2.7344 -7.8395 1.9379 0
M  V30 33 H 1.6127 -0.1066 0.4076 0
M  V30 34 H 0.439 0.6451 -1.7806 0
M  V30 35 H 2.4914 0.3975 2.5871 0
M  V30 36 H 1.9641 0.1533 4.2341 0
M  V30 37 H -0.0022 0.7721 4.9405 0
M  V30 38 H -1.4117 0.8698 3.9035 0
M  V30 39 H -0.2859 2.2533 4.021 0
M  V30 40 H -0.8577 1.6802 -3.1037 0
M  V30 41 H -3.6072 2.6259 -3.5415 0
M  V30 42 H 3.7081 -1.6828 2.4127 0
M  V30 43 H -0.4504 -1.7764 3.5642 0
M  V30 44 H -1.1064 4.113 -4.5701 0
M  V30 45 H -2.7139 4.3421 -5.2294 0
M  V30 46 H -0.4811 -4.2114 3.2846 0
M  V30 47 H -3.2204 1.1153 -6.6212 0
M  V30 48 H -3.5241 5.0932 -2.9581 0
M  V30 49 H -1.8431 4.9757 -2.3612 0
M  V30 50 H 0.7732 -6.2617 2.6736 0
M  V30 51 H -2.267 8.3154 -3.3026 0
M  V30 52 H 1.9875 -8.0973 1.1816 0
M  V30 53 H 2.456 -8.3053 2.8876 0
M  V30 54 H 3.709 -8.2226 1.6235 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 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 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 31 32
M  V30 32 1 5 7
M  V30 33 1 19 24
M  V30 34 1 28 31
M  V30 35 1 5 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 11 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 17 44
M  V30 47 1 17 45
M  V30 48 1 19 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 22 49
M  V30 52 1 28 50
M  V30 53 1 30 51
M  V30 54 1 32 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 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
104758

>  <SMILES>
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

>  <DRUGBANK_ID>
DB00293

$$$$
DB00532
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 -1.1066 3.4019 0.079 0
M  V30 2 C -0.8915 2.2172 0.2717 0
M  V30 3 N -1.7589 1.2777 0.7289 0
M  V30 4 N 0.3302 1.6261 0.0658 0
M  V30 5 C -1.1335 0.0667 0.8579 0
M  V30 6 C -3.1322 1.5225 1.0859 0
M  V30 7 C 0.3278 0.2057 0.3506 0 CFG=1
M  V30 8 O -1.6435 -0.9518 1.3104 0
M  V30 9 C 0.5616 -0.6416 -0.9054 0
M  V30 10 C 1.3457 -0.1435 1.457 0
M  V30 11 C 0.386 -2.0382 -0.856 0
M  V30 12 C 0.9667 -0.0801 -2.1301 0
M  V30 13 C 1.2198 0.6816 2.7352 0
M  V30 14 C 0.6035 -2.8375 -1.9807 0
M  V30 15 C 1.1844 -0.8812 -3.2551 0
M  V30 16 C 1.0035 -2.2586 -3.1802 0
M  V30 17 H 1.1205 2.1616 -0.2635 0
M  V30 18 H -3.7625 0.7395 0.6547 0
M  V30 19 H -3.4587 2.5053 0.737 0
M  V30 20 H -3.2202 1.4723 2.1753 0
M  V30 21 H 2.364 -0.0097 1.0683 0
M  V30 22 H 1.2557 -1.2012 1.7345 0
M  V30 23 H 0.0659 -2.5245 0.0651 0
M  V30 24 H 1.1155 0.9911 -2.2389 0
M  V30 25 H 0.2376 0.5552 3.2003 0
M  V30 26 H 1.3805 1.7469 2.5438 0
M  V30 27 H 1.9741 0.3593 3.4607 0
M  V30 28 H 0.4558 -3.9127 -1.9179 0
M  V30 29 H 1.4933 -0.4258 -4.1928 0
M  V30 30 H 1.1708 -2.8794 -4.0562 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 5 7
M  V30 17 1 15 16
M  V30 18 1 4 17
M  V30 19 1 6 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4060

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

>  <DRUGBANK_ID>
DB00532

$$$$
DB00152
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 1.1923 2.7837 -0.6357 0
M  V30 2 C -0.1049 2.2594 -1.6295 0
M  V30 3 C 1.7226 1.1806 -0.3857 0
M  V30 4 C -0.0809 0.8814 -1.76 0
M  V30 5 C -1.0723 3.2582 -2.2059 0
M  V30 6 N 0.9453 0.3082 -1.0107 0 CHG=1
M  V30 7 C -0.9913 0.0227 -2.5596 0
M  V30 8 C -2.3366 3.3755 -1.3532 0
M  V30 9 C 1.2074 -1.1369 -0.8998 0
M  V30 10 O -3.0298 2.1288 -1.3407 0
M  V30 11 C 0.8912 -1.6152 0.4796 0
M  V30 12 C 1.8428 -1.7505 1.4705 0
M  V30 13 C -0.4074 -1.8679 0.875 0
M  V30 14 N 1.5329 -2.0543 2.7338 0
M  V30 15 N 3.1905 -1.5342 1.2396 0
M  V30 16 N -0.7536 -2.2053 2.126 0
M  V30 17 C 0.2393 -2.2765 3.0257 0
M  V30 18 C -0.1072 -2.6706 4.4272 0
M  V30 19 H 2.5825 0.9317 0.2246 0
M  V30 20 H -0.6002 4.2439 -2.293 0
M  V30 21 H -1.3404 2.9441 -3.2217 0
M  V30 22 H -0.423 -0.5883 -3.2675 0
M  V30 23 H -1.6953 0.6149 -3.151 0
M  V30 24 H -1.5771 -0.6337 -1.9105 0
M  V30 25 H -2.1003 3.6503 -0.3201 0
M  V30 26 H -3.0021 4.1337 -1.7782 0
M  V30 27 H 2.2538 -1.3175 -1.1735 0
M  V30 28 H 0.6195 -1.7057 -1.6261 0
M  V30 29 H -3.8843 2.291 -0.8966 0
M  V30 30 H -1.2491 -1.7985 0.191 0
M  V30 31 H 3.6989 -1.5894 2.1248 0
M  V30 32 H 3.6389 -2.0856 0.5177 0
M  V30 33 H 0.5924 -2.2201 5.1377 0
M  V30 34 H -1.1175 -2.3365 4.6824 0
M  V30 35 H -0.0595 -3.7588 4.5261 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 4 6
M  V30 19 1 16 17
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 13 30
M  V30 32 1 15 31
M  V30 33 1 15 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>
1130

>  <SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

>  <DRUGBANK_ID>
DB00152

$$$$
DB00594
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 Cl -0.3926 3.5381 1.8857 0
M  V30 2 C -0.3126 2.5216 0.5002 0
M  V30 3 N -0.0878 1.2243 0.7856 0
M  V30 4 C -0.4843 3.0176 -0.8006 0
M  V30 5 C -0.0221 0.4027 -0.3027 0
M  V30 6 N -0.4077 2.1896 -1.8649 0
M  V30 7 N -0.6718 4.3553 -1.0956 0
M  V30 8 C -0.1745 0.8755 -1.6197 0
M  V30 9 C 0.2601 -1.0511 -0.0356 0
M  V30 10 N -0.1887 0.0783 -2.7443 0
M  V30 11 O 0.572 -1.7955 -0.9669 0
M  V30 12 N 0.1559 -1.4332 1.2853 0
M  V30 13 C 0.3308 -2.6626 1.6242 0
M  V30 14 N 0.6143 -3.7207 0.8448 0
M  V30 15 N 0.2256 -3.014 2.9181 0
M  V30 16 H -1.1523 4.9396 -0.4255 0
M  V30 17 H -0.7803 4.5549 -2.0815 0
M  V30 18 H 0.2766 -0.8246 -2.704 0
M  V30 19 H -0.2876 0.5557 -3.6287 0
M  V30 20 H 0.7341 -3.55 -0.151 0
M  V30 21 H 0.9202 -4.6046 1.2145 0
M  V30 22 H 0.1746 -3.9718 3.2203 0
M  V30 23 H 0.0034 -2.2837 3.5818 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 6 8
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 14 20
M  V30 21 1 14 21
M  V30 22 1 15 22
M  V30 23 1 15 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16231

>  <SMILES>
NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N

>  <DRUGBANK_ID>
DB00594

$$$$
DB00308
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.417 -1.102 -8.4464 0
M  V30 2 O 0.0401 -1.398 -8.7722 0
M  V30 3 O 2.307 -0.5172 -9.4282 0
M  V30 4 N 1.4895 -0.0806 -7.1126 0
M  V30 5 C 2.1943 -2.5884 -7.8423 0
M  V30 6 C 0.9165 -0.4726 -5.8688 0
M  V30 7 C 1.72 -0.4361 -4.7279 0
M  V30 8 C -0.4165 -0.8592 -5.76 0
M  V30 9 C 1.1996 -0.8156 -3.487 0
M  V30 10 C -0.9365 -1.2401 -4.5197 0
M  V30 11 C -0.1339 -1.2326 -3.3693 0
M  V30 12 C -0.6952 -1.6167 -2.0152 0 CFG=2
M  V30 13 O -1.5802 -2.723 -2.1788 0
M  V30 14 C -1.4245 -0.4348 -1.3631 0
M  V30 15 C -1.939 -0.7679 0.0434 0
M  V30 16 C -2.602 0.4337 0.7343 0
M  V30 17 N -1.7344 1.6117 0.9094 0
M  V30 18 C -0.5381 1.3619 1.7303 0
M  V30 19 C -2.5392 2.7624 1.3569 0
M  V30 20 C -0.7824 0.9795 3.1974 0
M  V30 21 C -1.7745 4.0818 1.3901 0
M  V30 22 C 0.5426 0.756 3.9327 0
M  V30 23 C 0.3099 0.3731 5.3953 0
M  V30 24 C 1.6331 0.1499 6.1291 0
M  V30 25 C 1.4006 -0.2326 7.5905 0
M  V30 26 C 2.7137 -0.4554 8.3237 0
M  V30 27 H 2.3593 0.4493 -7.0816 0
M  V30 28 H 3.1855 -2.3397 -7.4587 0
M  V30 29 H 1.5706 -3.0375 -7.068 0
M  V30 30 H 2.2878 -3.2797 -8.6829 0
M  V30 31 H 2.7563 -0.1163 -4.7871 0
M  V30 32 H -1.0747 -0.8564 -6.6249 0
M  V30 33 H 1.8419 -0.7783 -2.6098 0
M  V30 34 H -1.9801 -1.5435 -4.4521 0
M  V30 35 H 0.1267 -1.9566 -1.3731 0
M  V30 36 H -1.7082 -3.1223 -1.3033 0
M  V30 37 H -2.2817 -0.1382 -1.9816 0
M  V30 38 H -0.7462 0.4256 -1.3195 0
M  V30 39 H -2.6886 -1.5657 -0.0255 0
M  V30 40 H -1.1263 -1.1673 0.6601 0
M  V30 41 H -3.4631 0.7163 0.1138 0
M  V30 42 H -3.017 0.1093 1.6963 0
M  V30 43 H 0.1123 2.2441 1.693 0
M  V30 44 H 0.0672 0.5816 1.2542 0
M  V30 45 H -3.3701 2.903 0.6535 0
M  V30 46 H -2.9913 2.5759 2.3382 0
M  V30 47 H -1.3791 0.0626 3.2572 0
M  V30 48 H -1.3428 1.7699 3.7089 0
M  V30 49 H -2.4692 4.9095 1.5687 0
M  V30 50 H -1.2686 4.27 0.4376 0
M  V30 51 H -1.0311 4.1025 2.1925 0
M  V30 52 H 1.148 1.6693 3.8844 0
M  V30 53 H 1.1113 -0.0366 3.4318 0
M  V30 54 H -0.2957 -0.5398 5.444 0
M  V30 55 H -0.2589 1.1657 5.8965 0
M  V30 56 H 2.2389 1.063 6.0804 0
M  V30 57 H 2.2021 -0.6423 5.6279 0
M  V30 58 H 0.8356 0.5582 8.0974 0
M  V30 59 H 0.7988 -1.1472 7.6449 0
M  V30 60 H 2.5239 -0.728 9.3666 0
M  V30 61 H 3.2892 -1.2632 7.8608 0
M  V30 62 H 3.3262 0.4516 8.3158 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 10 11
M  V30 27 1 4 27
M  V30 28 1 5 28
M  V30 29 1 5 29
M  V30 30 1 5 30
M  V30 31 1 7 31
M  V30 32 1 8 32
M  V30 33 1 9 33
M  V30 34 1 10 34
M  V30 35 1 12 35
M  V30 36 1 13 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 16 41
M  V30 42 1 16 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 52 1 22 52
M  V30 53 1 22 53
M  V30 54 1 23 54
M  V30 55 1 23 55
M  V30 56 1 24 56
M  V30 57 1 24 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 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>
60753

>  <SMILES>
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

>  <DRUGBANK_ID>
DB00308

$$$$
DB00794
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0791 -2.3766 0.5541 0
M  V30 2 C -0.6178 -1.4475 0.1433 0
M  V30 3 N -1.9713 -1.6023 0.1607 0
M  V30 4 C -0.0419 -0.1189 -0.376 0
M  V30 5 C -2.854 -0.797 -0.6001 0
M  V30 6 C -1.1164 0.9156 -0.7524 0
M  V30 7 C 0.8258 0.4936 0.7572 0
M  V30 8 C 0.765 -0.4391 -1.6696 0
M  V30 9 N -2.4257 0.5521 -0.6558 0
M  V30 10 O -0.8567 2.06 -1.1275 0
M  V30 11 C 0.2144 0.8299 1.9843 0
M  V30 12 C 2.2037 0.7357 0.6292 0
M  V30 13 C -0.0478 -1.044 -2.8131 0
M  V30 14 C 0.9507 1.3833 3.0343 0
M  V30 15 C 2.9387 1.29 1.6822 0
M  V30 16 C 2.3137 1.6133 2.8828 0
M  V30 17 H -2.2907 -2.4876 0.5337 0
M  V30 18 H -3.8491 -0.8359 -0.1492 0
M  V30 19 H -2.9023 -1.1932 -1.6186 0
M  V30 20 H 1.2359 0.4758 -2.0529 0
M  V30 21 H 1.577 -1.1416 -1.4397 0
M  V30 22 H -3.0858 1.2816 -0.895 0
M  V30 23 H -0.8503 0.6631 2.1366 0
M  V30 24 H 2.7408 0.5023 -0.2854 0
M  V30 25 H -0.4974 -1.9995 -2.528 0
M  V30 26 H 0.6057 -1.2315 -3.6716 0
M  V30 27 H -0.8413 -0.3688 -3.1461 0
M  V30 28 H 0.458 1.634 3.9698 0
M  V30 29 H 4.0041 1.4688 1.5612 0
M  V30 30 H 2.8886 2.0436 3.698 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 6 9
M  V30 17 1 15 16
M  V30 18 1 3 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 8 20
M  V30 22 1 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4909

>  <SMILES>
CCC1(C(=O)NCNC1=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00794

$$$$
DB00204
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 S -2.1778 5.168 -7.0302 0
M  V30 2 O -0.7783 5.121 -7.3912 0
M  V30 3 O -3.1731 5.6708 -7.9541 0
M  V30 4 N -2.7093 3.6343 -6.5833 0
M  V30 5 C -2.3444 6.0907 -5.5137 0
M  V30 6 C -2.0439 2.9274 -5.5425 0
M  V30 7 C -2.771 2.5559 -4.4127 0
M  V30 8 C -0.6925 2.5994 -5.633 0
M  V30 9 C -2.1361 1.8757 -3.3706 0
M  V30 10 C -0.0589 1.9168 -4.588 0
M  V30 11 C -0.7782 1.5562 -3.4491 0
M  V30 12 O -0.2871 0.8921 -2.3614 0
M  V30 13 C 1.1082 0.5838 -2.3561 0
M  V30 14 C 1.4681 -0.1382 -1.0405 0
M  V30 15 N 1.2733 0.6515 0.198 0
M  V30 16 C 1.4818 -0.1735 1.4072 0
M  V30 17 C 2.1664 1.8135 0.2373 0
M  V30 18 C 0.3426 -1.1757 1.6659 0
M  V30 19 C 0.5264 -1.8964 2.9827 0
M  V30 20 C 1.2907 -3.0693 3.0507 0
M  V30 21 C -0.0508 -1.3889 4.1549 0
M  V30 22 C 1.4694 -3.727 4.2698 0
M  V30 23 C 0.1295 -2.0454 5.3742 0
M  V30 24 C 0.8994 -3.206 5.4294 0
M  V30 25 N 1.0527 -3.9008 6.6652 0
M  V30 26 S -0.0932 -5.0962 7.0231 0
M  V30 27 O -0.1993 -5.1002 8.4676 0
M  V30 28 O -1.2612 -4.9473 6.1855 0
M  V30 29 C 0.7819 -6.5703 6.5478 0
M  V30 30 H -3.724 3.5478 -6.6335 0
M  V30 31 H -3.3732 6.0065 -5.1582 0
M  V30 32 H -1.6372 5.7089 -4.7758 0
M  V30 33 H -2.1153 7.1361 -5.7334 0
M  V30 34 H -3.8276 2.7896 -4.3224 0
M  V30 35 H -0.1182 2.8561 -6.5202 0
M  V30 36 H -2.7025 1.5902 -2.4866 0
M  V30 37 H 0.9934 1.6799 -4.7023 0
M  V30 38 H 1.7097 1.4908 -2.4788 0
M  V30 39 H 1.3286 -0.1006 -3.1849 0
M  V30 40 H 0.8275 -1.0257 -0.9997 0
M  V30 41 H 2.5063 -0.4887 -1.1026 0
M  V30 42 H 1.5335 0.488 2.2831 0
M  V30 43 H 2.448 -0.6936 1.359 0
M  V30 44 H 2.0228 2.3816 1.164 0
M  V30 45 H 3.2213 1.5237 0.1733 0
M  V30 46 H 1.9447 2.5147 -0.5726 0
M  V30 47 H -0.6235 -0.6545 1.6697 0
M  V30 48 H 0.2801 -1.9246 0.8684 0
M  V30 49 H 1.7465 -3.4804 2.1527 0
M  V30 50 H -0.6547 -0.4842 4.1225 0
M  V30 51 H 2.0652 -4.6334 4.3055 0
M  V30 52 H -0.3474 -1.6515 6.2672 0
M  V30 53 H 1.1545 -3.2975 7.4841 0
M  V30 54 H 0.9378 -6.5636 5.4683 0
M  V30 55 H 1.7319 -6.6087 7.0841 0
M  V30 56 H 0.1662 -7.4291 6.8251 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 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 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 10 11
M  V30 30 1 23 24
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 7 34
M  V30 36 1 8 35
M  V30 37 1 9 36
M  V30 38 1 10 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 14 41
M  V30 43 1 16 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 17 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 18 48
M  V30 50 1 20 49
M  V30 51 1 21 50
M  V30 52 1 22 51
M  V30 53 1 23 52
M  V30 54 1 25 53
M  V30 55 1 29 54
M  V30 56 1 29 55
M  V30 57 1 29 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
71329

>  <SMILES>
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1

>  <DRUGBANK_ID>
DB00204

$$$$
DB00412
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.0297 -2.1745 -2.4969 0
M  V30 2 C -5.5205 -2.9216 -3.0004 0
M  V30 3 C -4.8047 -0.5356 -2.2555 0 CFG=1
M  V30 4 O -5.6214 -4.0915 -3.3256 0
M  V30 5 N -6.5328 -2.0259 -2.9669 0
M  V30 6 C -6.2706 -0.7511 -2.5687 0
M  V30 7 C -4.6424 0.0053 -0.8331 0
M  V30 8 O -7.1366 0.1103 -2.4846 0
M  V30 9 C -3.2412 0.4791 -0.5277 0
M  V30 10 C -2.7979 1.7234 -0.9903 0
M  V30 11 C -2.3594 -0.32 0.2096 0
M  V30 12 C -1.4974 2.1539 -0.7183 0
M  V30 13 C -1.0566 0.1141 0.4796 0
M  V30 14 C -0.6196 1.3542 0.0157 0
M  V30 15 O 0.6216 1.895 0.2068 0
M  V30 16 C 1.5597 1.1156 0.954 0
M  V30 17 C 2.8742 1.9004 1.0429 0
M  V30 18 N 3.8843 1.1949 1.8286 0
M  V30 19 C 4.5593 0.0788 1.36 0
M  V30 20 C 3.9079 1.4153 3.2686 0
M  V30 21 N 5.1382 -0.7416 2.2677 0
M  V30 22 C 4.666 -0.2148 -5.0E-4 0
M  V30 23 C 5.8036 -1.8375 1.8379 0
M  V30 24 C 5.355 -1.3518 -0.4283 0
M  V30 25 C 5.9372 -2.1852 0.5102 0
M  V30 26 H -4.3995 0.153 -3.0049 0
M  V30 27 H -7.4665 -2.3085 -3.2187 0
M  V30 28 H -4.96 -0.7405 -0.0915 0
M  V30 29 H -5.3206 0.8557 -0.677 0
M  V30 30 H -3.4591 2.3714 -1.5614 0
M  V30 31 H -2.6751 -1.2938 0.5789 0
M  V30 32 H -1.1654 3.1235 -1.0817 0
M  V30 33 H -0.4115 -0.5437 1.0528 0
M  V30 34 H 1.7323 0.1572 0.4507 0
M  V30 35 H 1.1759 0.9349 1.9657 0
M  V30 36 H 3.2402 2.1522 0.0407 0
M  V30 37 H 2.6661 2.8794 1.4951 0
M  V30 38 H 4.9339 1.4362 3.6538 0
M  V30 39 H 3.3408 0.6379 3.7931 0
M  V30 40 H 3.4589 2.3805 3.5282 0
M  V30 41 H 4.2328 0.4312 -0.7541 0
M  V30 42 H 6.2407 -2.4463 2.6236 0
M  V30 43 H 5.436 -1.5736 -1.4882 0
M  V30 44 H 6.4819 -3.0744 0.2174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 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 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 5 6
M  V30 26 1 13 14
M  V30 27 1 24 25
M  V30 28 1 3 26
M  V30 29 1 5 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 13 33
M  V30 36 1 16 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 20 38
M  V30 41 1 20 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 25 44
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>
77999

>  <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1

>  <DRUGBANK_ID>
DB00412

$$$$
DB00322
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.08 2.1624 -3.606 0
M  V30 2 C -0.202 2.261 -2.2698 0
M  V30 3 C -0.7131 3.5295 -1.7193 0
M  V30 4 C 0.115 1.2616 -1.4476 0
M  V30 5 O -1.0236 4.4825 -2.424 0
M  V30 6 N -0.8241 3.5591 -0.3537 0
M  V30 7 N -0.0157 1.3782 -0.0741 0
M  V30 8 C -0.5146 2.5391 0.512 0
M  V30 9 C 0.3159 0.2743 0.8202 0 CFG=2
M  V30 10 O -0.6946 2.6797 1.7187 0
M  V30 11 O 1.2798 -0.6082 0.2113 0
M  V30 12 C -0.8931 -0.5838 1.1703 0
M  V30 13 C 0.9448 -1.967 0.5936 0 CFG=1
M  V30 14 C -0.2376 -1.8868 1.5563 0 CFG=1
M  V30 15 C 0.609 -2.7267 -0.6913 0
M  V30 16 O 0.2144 -1.7678 2.9055 0
M  V30 17 O 1.7569 -2.7727 -1.5371 0
M  V30 18 H 0.4911 0.3272 -1.8486 0
M  V30 19 H -1.1782 4.4089 0.0579 0
M  V30 20 H 0.7778 0.6748 1.7317 0
M  V30 21 H -1.4947 -0.1334 1.9659 0
M  V30 22 H -1.5325 -0.7312 0.2917 0
M  V30 23 H 1.8375 -2.3941 1.0634 0
M  V30 24 H -0.9155 -2.7435 1.5038 0
M  V30 25 H 0.3053 -3.7551 -0.4753 0
M  V30 26 H -0.1887 -2.2325 -1.2547 0
M  V30 27 H 0.6536 -2.6003 3.1554 0
M  V30 28 H 2.1626 -1.8846 -1.4995 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 7 8
M  V30 18 1 13 14
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 9 20
M  V30 22 1 12 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 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
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>
5790

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

>  <DRUGBANK_ID>
DB00322

$$$$
DB00261
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.4174 -3.1761 -1.7543 0
M  V30 2 C 0.3657 -1.448 -1.9219 0
M  V30 3 C 0.5251 -0.8504 -3.1815 0
M  V30 4 C 0.1618 -0.6445 -0.7814 0
M  V30 5 Cl 0.7786 -1.77 -4.6242 0
M  V30 6 C 0.4823 0.5389 -3.3081 0
M  V30 7 C 0.1203 0.7586 -0.9206 0
M  V30 8 C -0.0136 -1.2571 0.5915 0
M  V30 9 C 0.2809 1.3382 -2.1833 0
M  V30 10 N -0.0811 1.569 0.2012 0
M  V30 11 N -0.2079 -0.2636 1.6102 0
M  V30 12 C -0.2438 1.0815 1.45 0
M  V30 13 C -0.4002 -0.5778 3.007 0
M  V30 14 N -0.4346 1.7737 2.5351 0
M  V30 15 C -0.5458 0.8475 3.5663 0
M  V30 16 O -0.7316 1.1102 4.7468 0
M  V30 17 H 0.6052 1.0076 -4.282 0
M  V30 18 H -0.8841 -1.9231 0.5791 0
M  V30 19 H 0.8774 -1.8452 0.8391 0
M  V30 20 H 0.2506 2.4192 -2.3019 0
M  V30 21 H -0.1095 2.5728 0.0922 0
M  V30 22 H 0.4757 -1.0643 3.4422 0
M  V30 23 H -1.3191 -1.1437 3.1773 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 7 9
M  V30 17 1 11 12
M  V30 18 1 14 15
M  V30 19 1 6 17
M  V30 20 1 8 18
M  V30 21 1 8 19
M  V30 22 1 9 20
M  V30 23 1 10 21
M  V30 24 1 13 22
M  V30 25 1 13 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2182

>  <SMILES>
ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl

>  <DRUGBANK_ID>
DB00261

$$$$
DB00754
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 2.6897 0.7114 1.9772 0
M  V30 2 C 1.537 0.4874 1.6485 0
M  V30 3 N 0.5509 1.3953 1.4064 0
M  V30 4 N 1.0299 -0.7746 1.4532 0
M  V30 5 C -0.6093 0.762 1.0436 0
M  V30 6 C 0.7149 2.8307 1.4938 0
M  V30 7 C -0.3522 -0.7485 1.0541 0 CFG=1
M  V30 8 O -1.6715 1.3048 0.7675 0
M  V30 9 C 1.1546 3.4194 0.1627 0
M  V30 10 C -0.6008 -1.4195 -0.2736 0
M  V30 11 C 0.2977 -1.3029 -1.3475 0
M  V30 12 C -1.7798 -2.1578 -0.4651 0
M  V30 13 C 0.032 -1.9232 -2.57 0
M  V30 14 C -2.0436 -2.7767 -1.6887 0
M  V30 15 C -1.1368 -2.6611 -2.7395 0
M  V30 16 H 1.5946 -1.6036 1.5744 0
M  V30 17 H 1.4652 3.0566 2.2591 0
M  V30 18 H -0.238 3.2789 1.7946 0
M  V30 19 H -0.9317 -1.2092 1.8614 0
M  V30 20 H 0.4174 3.2138 -0.6205 0
M  V30 21 H 2.1104 2.9926 -0.1589 0
M  V30 22 H 1.2736 4.504 0.2461 0
M  V30 23 H 1.2147 -0.7256 -1.2452 0
M  V30 24 H -2.5096 -2.2517 0.337 0
M  V30 25 H 0.7366 -1.8262 -3.3923 0
M  V30 26 H -2.961 -3.3442 -1.8238 0
M  V30 27 H -1.3444 -3.1404 -3.6927 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 5 7
M  V30 16 1 14 15
M  V30 17 1 4 16
M  V30 18 1 6 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 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 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>
3292

>  <SMILES>
CCN1C(=O)NC(C1=O)C1=CC=CC=C1

>  <DRUGBANK_ID>
DB00754

$$$$
DB00142
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 2.7873 -0.6188 1.8575 0
M  V30 2 C 1.9004 -1.2984 1.2386 0
M  V30 3 O 1.8795 -2.4585 0.783 0 CHG=-1
M  V30 4 C 0.631 -0.4121 1.0507 0 CFG=1
M  V30 5 N 0.9919 1.0139 1.4411 0 CHG=1
M  V30 6 C 0.08 -0.4333 -0.3677 0
M  V30 7 C -1.2666 0.2722 -0.485 0
M  V30 8 C -1.659 0.398 -1.9273 0
M  V30 9 O -1.2711 1.2682 -2.6885 0
M  V30 10 O -2.4788 -0.5831 -2.3354 0
M  V30 11 H -0.117 -0.7404 1.7811 0
M  V30 12 H 0.3503 1.4672 2.0894 0
M  V30 13 H 1.2751 1.5952 0.6496 0
M  V30 14 H 1.897 0.8306 1.953 0
M  V30 15 H -0.0406 -1.4701 -0.7073 0
M  V30 16 H 0.8068 0.0178 -1.0565 0
M  V30 17 H -2.0452 -0.2697 0.0637 0
M  V30 18 H -1.2378 1.2846 -0.0669 0
M  V30 19 H -2.6218 -0.4155 -3.2912 0
M  V30 END ATOM
M  V30 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 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>
44272391

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

>  <DRUGBANK_ID>
DB00142

$$$$
DB00262
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 Cl 4.562 -1.3832 0.488 0
M  V30 2 C 2.8195 -1.2694 0.8337 0
M  V30 3 C 2.0253 -1.1147 -0.456 0
M  V30 4 N 0.5915 -1.0259 -0.1944 0
M  V30 5 N -0.2219 -2.2759 -0.0814 0
M  V30 6 C 0.0117 0.214 0.0449 0
M  V30 7 O 0.4392 -3.3072 -0.2337 0
M  V30 8 O 0.6645 1.2578 0.0754 0
M  V30 9 N -1.3455 0.2219 0.2604 0
M  V30 10 C -2.0735 1.449 0.5334 0
M  V30 11 C -2.363 2.269 -0.7215 0
M  V30 12 Cl -3.4537 1.3853 -1.8238 0
M  V30 13 H 2.5293 -2.175 1.3748 0
M  V30 14 H 2.6663 -0.4144 1.4996 0
M  V30 15 H 2.343 -0.2007 -0.9729 0
M  V30 16 H 2.2183 -1.9429 -1.1476 0
M  V30 17 H -1.8806 -0.6232 0.1141 0
M  V30 18 H -1.4827 2.052 1.232 0
M  V30 19 H -3.0038 1.1693 1.0394 0
M  V30 20 H -1.4489 2.4983 -1.2764 0
M  V30 21 H -2.8572 3.2082 -0.457 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 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 9 17
M  V30 17 1 10 18
M  V30 18 1 10 19
M  V30 19 1 11 20
M  V30 20 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2578

>  <SMILES>
ClCCNC(=O)N(CCCl)N=O

>  <DRUGBANK_ID>
DB00262

$$$$
DB00249
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 I -2.3673 1.4689 -3.9206 0
M  V30 2 C -1.9431 -0.0048 -2.5703 0
M  V30 3 C -2.3818 -1.403 -2.8324 0
M  V30 4 C -1.2705 0.2348 -1.4369 0
M  V30 5 O -3.0011 -1.7414 -3.8358 0
M  V30 6 N -2.0407 -2.3208 -1.8757 0
M  V30 7 N -0.9765 -0.7538 -0.5136 0
M  V30 8 C -1.34 -2.0767 -0.7255 0
M  V30 9 C -0.2307 -0.4643 0.7064 0 CFG=2
M  V30 10 O -1.0555 -2.9987 0.0345 0
M  V30 11 O -0.3308 0.9269 1.0591 0
M  V30 12 C 1.2566 -0.766 0.5691 0
M  V30 13 C 0.9418 1.3345 1.6288 0 CFG=1
M  V30 14 C 1.8437 0.101 1.6545 0 CFG=1
M  V30 15 C 1.4921 2.4477 0.7345 0
M  V30 16 O 1.7097 -0.5682 2.9083 0
M  V30 17 O 0.5945 3.5572 0.7295 0
M  V30 18 H -0.9293 1.2382 -1.1988 0
M  V30 19 H -2.3223 -3.2748 -2.0409 0
M  V30 20 H -0.6624 -1.0398 1.5355 0
M  V30 21 H 1.4692 -1.8328 0.6855 0
M  V30 22 H 1.6279 -0.4417 -0.4104 0
M  V30 23 H 0.7324 1.7222 2.6319 0
M  V30 24 H 2.9028 0.3333 1.5111 0
M  V30 25 H 2.4653 2.7979 1.0903 0
M  V30 26 H 1.5939 2.1127 -0.3025 0
M  V30 27 H 2.2888 -1.3515 2.898 0
M  V30 28 H -0.3069 3.1807 0.7325 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 7 8
M  V30 18 1 13 14
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 9 20
M  V30 22 1 12 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 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
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>
5905

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

>  <DRUGBANK_ID>
DB00249

$$$$
DB00847
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 S -0.9209 1.228 -2.3036 0 CHG=-1
M  V30 2 C -0.7257 0.8622 -0.5414 0
M  V30 3 C 0.2724 -0.2832 -0.4123 0
M  V30 4 N 0.4293 -0.5795 1.0308 0 CHG=1
M  V30 5 H -1.6709 0.5734 -0.0644 0
M  V30 6 H -0.3612 1.7254 0.0296 0
M  V30 7 H 1.2701 -0.029 -0.7866 0
M  V30 8 H -0.0727 -1.2102 -0.883 0
M  V30 9 H 1.0921 -1.3446 1.1722 0
M  V30 10 H -0.4835 -0.8355 1.4205 0
M  V30 11 H 0.7645 0.2621 1.5102 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 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
118985556

>  <SMILES>
NCCS

>  <DRUGBANK_ID>
DB00847

$$$$
DB00263
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 S -1.5357 -1.4548 0.1615 0
M  V30 2 O -0.9123 -2.4165 -0.7201 0
M  V30 3 O -2.6949 -1.8232 0.9506 0
M  V30 4 N -0.4206 -0.8552 1.2648 0
M  V30 5 C -1.9622 -0.0047 -0.7669 0
M  V30 6 C 0.9723 -0.9135 0.8728 0
M  V30 7 C -2.9708 0.8426 -0.3035 0
M  V30 8 C -1.3206 0.2566 -1.9784 0
M  V30 9 O 1.443 -0.7041 -0.3846 0
M  V30 10 C 2.0318 -1.1318 1.7272 0
M  V30 11 C -3.3189 1.9709 -1.0517 0
M  V30 12 C -1.6772 1.3895 -2.7152 0
M  V30 13 N 2.8205 -0.7922 -0.3891 0
M  V30 14 C 3.1697 -1.0538 0.8751 0
M  V30 15 C 1.9969 -1.3896 3.1839 0
M  V30 16 C -2.6833 2.2499 -2.2653 0
M  V30 17 C 4.5998 -1.2164 1.229 0
M  V30 18 N -3.0122 3.3825 -2.9859 0
M  V30 19 H -0.6693 -1.0679 2.2267 0
M  V30 20 H -3.4885 0.6368 0.6301 0
M  V30 21 H -0.5435 -0.4056 -2.3543 0
M  V30 22 H -4.0982 2.6314 -0.6799 0
M  V30 23 H -1.1616 1.5923 -3.6506 0
M  V30 24 H 1.5481 -0.542 3.7121 0
M  V30 25 H 3.0001 -1.5458 3.5919 0
M  V30 26 H 1.404 -2.2842 3.4006 0
M  V30 27 H 5.2487 -1.1048 0.3541 0
M  V30 28 H 4.8973 -0.4651 1.9675 0
M  V30 29 H 4.7763 -2.2092 1.6551 0
M  V30 30 H -2.589 3.5559 -3.8874 0
M  V30 31 H -3.7781 3.9738 -2.6946 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 12 16
M  V30 19 2 13 14
M  V30 20 1 4 19
M  V30 21 1 7 20
M  V30 22 1 8 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 15 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 31 1 18 30
M  V30 32 1 18 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5344

>  <SMILES>
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

>  <DRUGBANK_ID>
DB00263

$$$$
DB00411
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5172 -0.0762 1.2198 0
M  V30 2 C -1.6707 0.3421 1.9907 0
M  V30 3 O -0.3774 -0.0521 2.0269 0
M  V30 4 N -1.8906 1.3071 2.9057 0
M  V30 5 C -0.056 -1.2092 1.2406 0
M  V30 6 C 1.0413 -0.914 0.2089 0
M  V30 7 N 0.6144 -0.0996 -1.0379 0 CHG=1
M  V30 8 C -0.5824 -0.7277 -1.7447 0
M  V30 9 C 1.7977 -0.0932 -2.0115 0
M  V30 10 C 0.2923 1.347 -0.6861 0
M  V30 11 H -2.8227 1.6855 3.0098 0
M  V30 12 H -1.1666 1.5946 3.5474 0
M  V30 13 H -0.9275 -1.6889 0.7847 0
M  V30 14 H 0.3471 -1.9405 1.9511 0
M  V30 15 H 1.8642 -0.3579 0.6727 0
M  V30 16 H 1.429 -1.866 -0.1722 0
M  V30 17 H -0.7446 -0.195 -2.6868 0
M  V30 18 H -0.3555 -1.7805 -1.935 0
M  V30 19 H -1.4658 -0.6286 -1.1122 0
M  V30 20 H 2.0215 -1.127 -2.2909 0
M  V30 21 H 1.5195 0.4861 -2.897 0
M  V30 22 H 2.6546 0.3646 -1.5085 0
M  V30 23 H 0.1969 1.9155 -1.6167 0
M  V30 24 H -0.6538 1.3857 -0.1493 0
M  V30 25 H 1.1078 1.7488 -0.0785 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 9
M  V30 9 1 7 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 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2551

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

>  <DRUGBANK_ID>
DB00411

$$$$
DB00583
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 -2.0923 -3.1786 1.5495 0
M  V30 2 C -1.8781 -1.9763 1.2583 0
M  V30 3 O -2.3191 -1.2839 0.2963 0 CHG=-1
M  V30 4 C -0.86 -1.2746 2.1559 0
M  V30 5 C -0.2699 -0.0958 1.3983 0 CFG=1
M  V30 6 O 0.6578 0.6114 2.2448 0
M  V30 7 C 0.4828 -0.566 0.1261 0
M  V30 8 N 0.5094 0.4949 -1.0127 0 CHG=1
M  V30 9 C -0.9004 0.6319 -1.592 0
M  V30 10 C 1.4302 -0.0195 -2.1017 0
M  V30 11 C 1.009 1.8282 -0.5035 0
M  V30 12 H -1.3612 -0.9366 3.07 0
M  V30 13 H -0.0694 -1.9692 2.4634 0
M  V30 14 H -1.0631 0.6211 1.17 0
M  V30 15 H 0.2349 0.6777 3.1219 0
M  V30 16 H 0.0754 -1.4751 -0.3258 0
M  V30 17 H 1.5339 -0.7598 0.3755 0
M  V30 18 H -0.8446 1.3159 -2.4449 0
M  V30 19 H -1.2394 -0.3513 -1.9284 0
M  V30 20 H -1.5674 1.0539 -0.8384 0
M  V30 21 H 1.0612 -0.9902 -2.4465 0
M  V30 22 H 1.4308 0.6996 -2.9265 0
M  V30 23 H 2.4385 -0.1186 -1.6886 0
M  V30 24 H 1.1263 2.4993 -1.3602 0
M  V30 25 H 0.2775 2.2538 0.1877 0
M  V30 26 H 1.9743 1.6758 -0.0122 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 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 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10917

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

>  <DRUGBANK_ID>
DB00583

$$$$
DB00593
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 -1.9562 -0.5474 1.4081 0
M  V30 2 C -0.8231 -0.682 0.976 0
M  V30 3 N 0.2058 -1.2403 1.6601 0
M  V30 4 C -0.3253 -0.2346 -0.386 0 CFG=2
M  V30 5 C 1.3561 -1.3095 0.9491 0
M  V30 6 C 1.1078 -0.7921 -0.438 0
M  V30 7 C -0.3899 1.3032 -0.5049 0
M  V30 8 C -1.197 -0.8753 -1.4721 0
M  V30 9 O 2.4165 -1.7469 1.3629 0
M  V30 10 C 0.3927 2.0797 0.5499 0
M  V30 11 H 0.1214 -1.573 2.6072 0
M  V30 12 H 1.856 -0.0386 -0.6979 0
M  V30 13 H 1.2033 -1.6314 -1.1357 0
M  V30 14 H -0.0236 1.6033 -1.4949 0
M  V30 15 H -1.437 1.6288 -0.4487 0
M  V30 16 H -0.8132 -0.6445 -2.4718 0
M  V30 17 H -1.2304 -1.9658 -1.3648 0
M  V30 18 H -2.231 -0.5162 -1.4154 0
M  V30 19 H 0.2782 3.1552 0.3777 0
M  V30 20 H 1.4618 1.8536 0.5145 0
M  V30 21 H 0.0264 1.8675 1.5587 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 1 5 6
M  V30 11 1 3 11
M  V30 12 1 6 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 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>
3291

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

>  <DRUGBANK_ID>
DB00593

$$$$
DB00869
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 -2.2654 -2.0974 0.5869 0
M  V30 2 O -3.2084 -2.6106 -0.3821 0
M  V30 3 O -2.5467 -2.0261 2.0051 0
M  V30 4 C -1.8972 -0.4338 0.1012 0
M  V30 5 C -0.6504 -2.8652 0.3503 0 CFG=2
M  V30 6 S -3.1955 0.6387 -0.1116 0
M  V30 7 C -0.6613 0.1437 -0.1219 0
M  V30 8 C 0.4742 -1.9249 0.8329 0
M  V30 9 C -0.4523 -3.3352 -1.0874 0
M  V30 10 C -2.1428 1.9162 -0.545 0
M  V30 11 C -0.8201 1.514 -0.5221 0
M  V30 12 C 0.6379 -0.622 0.007 0 CFG=2
M  V30 13 S -2.9229 3.4634 -0.9367 0
M  V30 14 N 1.602 0.2898 0.6263 0
M  V30 15 O -3.589 3.2512 -2.1988 0
M  V30 16 O -3.5866 3.8881 0.2716 0
M  V30 17 N -1.6859 4.56 -1.221 0
M  V30 18 C 2.9904 -0.135 0.4706 0
M  V30 19 C 3.9135 0.9243 1.0542 0
M  V30 20 H -0.6607 -3.7495 0.9999 0
M  V30 21 H 0.2849 -1.6703 1.8854 0
M  V30 22 H 1.4158 -2.4871 0.8171 0
M  V30 23 H 0.5475 -3.7599 -1.2234 0
M  V30 24 H -0.5823 -2.5226 -1.8089 0
M  V30 25 H -1.1796 -4.1136 -1.3419 0
M  V30 26 H 0.0067 2.1704 -0.7668 0
M  V30 27 H 0.9653 -0.8677 -1.0113 0
M  V30 28 H 1.3835 0.4146 1.6155 0
M  V30 29 H -1.1426 4.7767 -0.3889 0
M  V30 30 H -1.1747 4.3745 -2.0801 0
M  V30 31 H 3.232 -0.2675 -0.5898 0
M  V30 32 H 3.1745 -1.0836 0.9849 0
M  V30 33 H 3.7802 1.8874 0.5498 0
M  V30 34 H 3.7271 1.0681 2.124 0
M  V30 35 H 4.9585 0.622 0.9323 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 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 8 12
M  V30 20 2 10 11
M  V30 21 1 5 20
M  V30 22 1 8 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 9 24
M  V30 26 1 9 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 14 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 18 32
M  V30 34 1 19 33
M  V30 35 1 19 34
M  V30 36 1 19 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284549

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

>  <DRUGBANK_ID>
DB00869

$$$$
DB00391
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 0.4795 3.9211 -4.6426 0
M  V30 2 O -0.5265 3.3461 -5.5019 0
M  V30 3 O 0.6262 5.3471 -4.4625 0
M  V30 4 N 1.9632 3.3872 -5.2153 0
M  V30 5 C 0.3892 3.1433 -3.0586 0
M  V30 6 C 0.3111 1.7518 -2.9869 0
M  V30 7 C 0.3809 3.9124 -1.8984 0
M  V30 8 C 0.2344 1.106 -1.7391 0
M  V30 9 C 0.3001 3.2815 -0.654 0
M  V30 10 C 0.2238 1.8823 -0.5572 0
M  V30 11 C 0.1669 -0.3944 -1.7827 0
M  V30 12 O 0.1538 1.2211 0.6417 0
M  V30 13 O 0.2475 -0.9841 -2.8571 0
M  V30 14 N 0.0157 -1.0593 -0.5957 0
M  V30 15 C -0.012 1.9854 1.8297 0
M  V30 16 C -0.0323 -2.5029 -0.4847 0
M  V30 17 C -0.6513 -2.9487 0.8537 0 CFG=1
M  V30 18 N -0.1711 -2.1793 2.0282 0
M  V30 19 C -2.1706 -2.7306 0.8826 0
M  V30 20 C -1.1909 -2.3935 3.0584 0
M  V30 21 C 1.1702 -2.592 2.4525 0
M  V30 22 C -2.4849 -2.227 2.2847 0
M  V30 23 C 1.721 -1.7054 3.5636 0
M  V30 24 H 2.5889 4.1805 -5.3556 0
M  V30 25 H 1.8298 2.8129 -6.0485 0
M  V30 26 H 0.3096 1.1654 -3.905 0
M  V30 27 H 0.4374 4.9981 -1.9483 0
M  V30 28 H 0.3045 3.9161 0.2272 0
M  V30 29 H 0.0156 -0.5374 0.2782 0
M  V30 30 H 0.8763 2.5919 2.0319 0
M  V30 31 H -0.1335 1.2853 2.6618 0
M  V30 32 H -0.9143 2.6038 1.7815 0
M  V30 33 H -0.5924 -2.9146 -1.3316 0
M  V30 34 H 1.0002 -2.8591 -0.5665 0
M  V30 35 H -0.4617 -4.0223 0.9928 0
M  V30 36 H -2.693 -3.6735 0.6854 0
M  V30 37 H -2.5149 -2.0017 0.1402 0
M  V30 38 H -1.1271 -1.6641 3.8715 0
M  V30 39 H -1.1335 -3.4037 3.483 0
M  V30 40 H 1.181 -3.6394 2.7782 0
M  V30 41 H 1.862 -2.5127 1.6062 0
M  V30 42 H -2.7676 -1.168 2.2396 0
M  V30 43 H -3.3131 -2.7758 2.7434 0
M  V30 44 H 2.7579 -1.9814 3.7816 0
M  V30 45 H 1.1495 -1.8122 4.4906 0
M  V30 46 H 1.7103 -0.6507 3.2688 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 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 9 10
M  V30 24 1 20 22
M  V30 25 1 4 24
M  V30 26 1 4 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 9 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 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 20 38
M  V30 40 1 20 39
M  V30 41 1 21 40
M  V30 42 1 21 41
M  V30 43 1 22 42
M  V30 44 1 22 43
M  V30 45 1 23 44
M  V30 46 1 23 45
M  V30 47 1 23 46
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>
5355

>  <SMILES>
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00391

$$$$
DB00617
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 -0.4693 3.2105 -0.391 0
M  V30 2 C -0.207 2.0226 -0.2923 0
M  V30 3 O -0.0527 1.391 0.9048 0
M  V30 4 N -0.0182 1.1541 -1.3064 0
M  V30 5 C 0.2324 -0.0053 0.68 0 CFG=2
M  V30 6 C 0.2898 -0.0765 -0.8316 0
M  V30 7 C -0.0853 1.5165 -2.6989 0
M  V30 8 C -0.9365 -0.8153 1.2546 0
M  V30 9 C 1.5885 -0.3197 1.2959 0
M  V30 10 O 0.5731 -1.0644 -1.4925 0
M  V30 11 C -0.7496 -2.3252 1.2385 0
M  V30 12 H -0.0719 0.6288 -3.3362 0
M  V30 13 H -0.9956 2.0961 -2.879 0
M  V30 14 H 0.7759 2.1492 -2.9339 0
M  V30 15 H -1.8556 -0.57 0.7059 0
M  V30 16 H -1.1224 -0.4946 2.2881 0
M  V30 17 H 1.9225 -1.3347 1.0599 0
M  V30 18 H 2.3542 0.3736 0.9278 0
M  V30 19 H 1.5575 -0.2017 2.3846 0
M  V30 20 H -1.6462 -2.8149 1.6329 0
M  V30 21 H -0.5855 -2.7009 0.2249 0
M  V30 22 H 0.0934 -2.6311 1.8647 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 5 6
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 8 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8280

>  <SMILES>
CCC1(C)OC(=O)N(C)C1=O

>  <DRUGBANK_ID>
DB00617

$$$$
DB00347
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 -2.3502 1.1746 -1.1746 0
M  V30 2 C -1.3535 0.6969 -0.6564 0
M  V30 3 O -0.6175 1.3522 0.2866 0
M  V30 4 N -0.8192 -0.5162 -0.911 0
M  V30 5 C 0.4801 0.5189 0.6863 0
M  V30 6 C 0.2864 -0.7205 -0.1552 0
M  V30 7 C -1.3659 -1.4511 -1.8608 0
M  V30 8 C 1.7886 1.2156 0.3455 0
M  V30 9 C 0.355 0.2017 2.1688 0
M  V30 10 O 1.0007 -1.7114 -0.1447 0
M  V30 11 H -0.7703 -2.3663 -1.9013 0
M  V30 12 H -1.3906 -0.9783 -2.8472 0
M  V30 13 H -2.3942 -1.688 -1.5709 0
M  V30 14 H 1.849 1.4349 -0.7269 0
M  V30 15 H 2.6539 0.6001 0.6124 0
M  V30 16 H 1.8661 2.1759 0.8673 0
M  V30 17 H 0.3728 1.1197 2.7666 0
M  V30 18 H -0.5977 -0.2956 2.385 0
M  V30 19 H 1.1623 -0.4548 2.5096 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 5 6
M  V30 11 1 7 11
M  V30 12 1 7 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5576

>  <SMILES>
CN1C(=O)OC(C)(C)C1=O

>  <DRUGBANK_ID>
DB00347

$$$$
DB00718
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 P 2.1514 0.0 -0.4777 0
M  V30 2 O 2.9931 -0.6537 -1.5333 0
M  V30 3 O 0.8548 -0.8608 -0.0627 0
M  V30 4 O 2.9131 0.1558 0.9361 0
M  V30 5 C 1.5683 1.667 -0.823 0
M  V30 6 C 0.0315 -1.2981 -1.1225 0
M  V30 7 C 3.5591 -1.0104 1.4109 0
M  V30 8 O 0.9787 1.6913 -2.1303 0
M  V30 9 O -1.296 -1.5553 -0.6661 0
M  V30 10 O 4.101 -0.7407 2.7037 0
M  V30 11 C 0.2587 2.9066 -2.3594 0
M  V30 12 C -2.0247 -0.4341 -0.4087 0
M  V30 13 C 4.7114 -1.817 3.2698 0
M  V30 14 C -0.3126 2.8923 -3.7725 0
M  V30 15 O -1.6027 0.7102 -0.5287 0
M  V30 16 C -3.4235 -0.7967 0.0965 0
M  V30 17 O 4.7962 -2.917 2.7395 0
M  V30 18 C 5.2717 -1.4663 4.6506 0
M  V30 19 N -1.4289 1.9792 -3.9039 0
M  V30 20 C -4.2738 0.4785 0.207 0
M  V30 21 C -4.1022 -1.7666 -0.8797 0
M  V30 22 C -3.2982 -1.4387 1.4841 0
M  V30 23 C 5.954 -2.7033 5.256 0
M  V30 24 C 6.307 -0.3423 4.5122 0
M  V30 25 C 4.1249 -1.0276 5.5711 0
M  V30 26 C -2.7436 2.2815 -3.6885 0
M  V30 27 C -1.3596 0.6692 -4.2955 0
M  V30 28 N -3.2658 3.4562 -3.2987 0
M  V30 29 C -3.4254 1.1072 -3.965 0
M  V30 30 N -2.5487 0.1033 -4.334 0
M  V30 31 C -4.6076 3.3683 -3.1948 0
M  V30 32 C -4.8235 1.1453 -3.8291 0
M  V30 33 N -5.4032 2.3021 -3.4338 0
M  V30 34 N -5.6333 0.0605 -4.0773 0
M  V30 35 H 2.4147 2.3607 -0.8096 0
M  V30 36 H 0.8425 1.967 -0.0601 0
M  V30 37 H 0.0173 -0.5988 -1.9627 0
M  V30 38 H 0.4333 -2.2452 -1.4954 0
M  V30 39 H 2.8296 -1.8252 1.477 0
M  V30 40 H 4.3698 -1.2728 0.7227 0
M  V30 41 H 0.9551 3.7472 -2.2622 0
M  V30 42 H -0.5358 3.0172 -1.6128 0
M  V30 43 H -0.6679 3.8898 -4.0529 0
M  V30 44 H 0.4469 2.5836 -4.4997 0
M  V30 45 H -4.3573 0.9847 -0.76 0
M  V30 46 H -5.2874 0.2526 0.5565 0
M  V30 47 H -3.8306 1.1932 0.9104 0
M  V30 48 H -4.1079 -1.3618 -1.8968 0
M  V30 49 H -3.5826 -2.7307 -0.9189 0
M  V30 50 H -5.1394 -1.9646 -0.5869 0
M  V30 51 H -2.7824 -0.77 2.183 0
M  V30 52 H -2.7234 -2.371 1.4452 0
M  V30 53 H -4.2831 -1.6724 1.9038 0
M  V30 54 H 6.776 -3.0541 4.6212 0
M  V30 55 H 6.3668 -2.485 6.2473 0
M  V30 56 H 5.247 -3.5342 5.3638 0
M  V30 57 H 7.103 -0.6242 3.8136 0
M  V30 58 H 5.8534 0.5799 4.1318 0
M  V30 59 H 6.7704 -0.1087 5.4773 0
M  V30 60 H 3.3522 -1.8025 5.6343 0
M  V30 61 H 3.6399 -0.1153 5.2054 0
M  V30 62 H 4.4857 -0.8257 6.5859 0
M  V30 63 H -0.4213 0.1831 -4.5323 0
M  V30 64 H -5.1185 4.2736 -2.8787 0
M  V30 65 H -5.2155 -0.7977 -4.4061 0
M  V30 66 H -6.6292 0.1787 -3.9857 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 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 18 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 2 31 33
M  V30 33 1 32 34
M  V30 34 1 29 30
M  V30 35 1 32 33
M  V30 36 1 5 35
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 6 38
M  V30 40 1 7 39
M  V30 41 1 7 40
M  V30 42 1 11 41
M  V30 43 1 11 42
M  V30 44 1 14 43
M  V30 45 1 14 44
M  V30 46 1 20 45
M  V30 47 1 20 46
M  V30 48 1 20 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 21 50
M  V30 52 1 22 51
M  V30 53 1 22 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 24 59
M  V30 61 1 25 60
M  V30 62 1 25 61
M  V30 63 1 25 62
M  V30 64 1 27 63
M  V30 65 1 31 64
M  V30 66 1 34 65
M  V30 67 1 34 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
60871

>  <SMILES>
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C

>  <DRUGBANK_ID>
DB00718

$$$$
DB00677
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0795 1.1139 0.716 0
M  V30 2 F -0.3571 1.5661 2.1517 0
M  V30 3 O 1.268 1.8721 0.2151 0
M  V30 4 O 0.2832 -0.4775 0.8583 0
M  V30 5 O -1.2596 1.2446 -0.1656 0
M  V30 6 C 1.3768 -0.9201 1.649 0
M  V30 7 C -1.163 0.9298 -1.547 0
M  V30 8 C 2.4955 -1.3725 0.7227 0
M  V30 9 C 0.889 -2.0644 2.5249 0
M  V30 10 C -1.1691 2.2268 -2.342 0
M  V30 11 C -2.35 0.0513 -1.9129 0
M  V30 12 H 1.7346 -0.107 2.2914 0
M  V30 13 H -0.2367 0.3797 -1.7496 0
M  V30 14 H 2.8271 -0.5445 0.0876 0
M  V30 15 H 3.3558 -1.7416 1.2891 0
M  V30 16 H 2.1515 -2.1652 0.0491 0
M  V30 17 H 1.6932 -2.4529 3.157 0
M  V30 18 H 0.0703 -1.727 3.1699 0
M  V30 19 H 0.4919 -2.8847 1.9168 0
M  V30 20 H -0.3187 2.8552 -2.0569 0
M  V30 21 H -1.1135 2.0341 -3.4176 0
M  V30 22 H -2.0731 2.8105 -2.1357 0
M  V30 23 H -2.3328 -0.22 -2.9727 0
M  V30 24 H -2.3403 -0.8677 -1.317 0
M  V30 25 H -3.2971 0.5572 -1.6946 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 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 10 20
M  V30 20 1 10 21
M  V30 21 1 10 22
M  V30 22 1 11 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5936

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

>  <DRUGBANK_ID>
DB00677

$$$$
DB00727
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 -1.3695 -2.2564 -1.5307 0
M  V30 2 N -2.0964 -1.8571 -0.6214 0 CHG=1
M  V30 3 O -1.6107 -0.786 0.1684 0
M  V30 4 O -3.1953 -2.2589 -0.2501 0 CHG=-1
M  V30 5 C -0.3603 -0.2522 -0.2861 0
M  V30 6 C 0.8022 -1.0588 0.3119 0
M  V30 7 C -0.3039 1.2086 0.1932 0
M  V30 8 O 2.0307 -0.5587 -0.2069 0
M  V30 9 O -1.3149 1.9411 -0.5034 0
M  V30 10 N 3.1588 -1.2526 0.2979 0 CHG=1
M  V30 11 N -1.365 3.3019 -0.1127 0 CHG=1
M  V30 12 O 2.9454 -2.1487 1.1144 0
M  V30 13 O 4.2174 -0.8311 -0.1601 0 CHG=-1
M  V30 14 O -0.5597 3.6676 0.7443 0
M  V30 15 O -2.2316 3.9361 -0.7088 0 CHG=-1
M  V30 16 H -0.3032 -0.2231 -1.3827 0
M  V30 17 H 0.7771 -0.97 1.4063 0
M  V30 18 H 0.6897 -2.1188 0.0549 0
M  V30 19 H -0.5015 1.246 1.2723 0
M  V30 20 H 0.6789 1.6398 -0.0303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4510

>  <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

>  <DRUGBANK_ID>
DB00727

$$$$
DB00548
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 O -1.1599 -3.7932 -1.1599 0
M  V30 2 C -2.1932 -3.1956 -1.4049 0
M  V30 3 O -3.2497 -3.8442 -1.9342 0
M  V30 4 C -2.4901 -1.7385 -1.1744 0
M  V30 5 C -1.2544 -0.9786 -0.6942 0
M  V30 6 C -1.5751 0.4952 -0.4382 0
M  V30 7 C -0.3433 1.3345 -0.0836 0
M  V30 8 C 0.3247 0.9075 1.2255 0
M  V30 9 C 1.4073 1.8826 1.7046 0
M  V30 10 C 2.5686 2.085 0.7344 0
M  V30 11 C 3.2977 0.8119 0.4107 0
M  V30 12 O 3.4487 0.3354 -0.7015 0
M  V30 13 O 3.8284 0.2149 1.4932 0
M  V30 14 H -2.9348 -4.7673 -2.0313 0
M  V30 15 H -3.2878 -1.6676 -0.4268 0
M  V30 16 H -2.8446 -1.3071 -2.1171 0
M  V30 17 H -0.4575 -1.0615 -1.4435 0
M  V30 18 H -0.8775 -1.4463 0.2226 0
M  V30 19 H -2.3183 0.5772 0.3643 0
M  V30 20 H -2.0336 0.9255 -1.3372 0
M  V30 21 H -0.6552 2.3832 -0.0038 0
M  V30 22 H 0.375 1.2779 -0.9091 0
M  V30 23 H 0.7597 -0.092 1.1171 0
M  V30 24 H -0.4371 0.8337 2.0114 0
M  V30 25 H 1.7937 1.5198 2.6651 0
M  V30 26 H 0.9464 2.8575 1.906 0
M  V30 27 H 2.2165 2.5292 -0.2026 0
M  V30 28 H 3.2947 2.7893 1.1568 0
M  V30 29 H 4.2675 -0.5834 1.1317 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 6 19
M  V30 19 1 6 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 9 25
M  V30 25 1 9 26
M  V30 26 1 10 27
M  V30 27 1 10 28
M  V30 28 1 13 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2266

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

>  <DRUGBANK_ID>
DB00548

$$$$
DB00775
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8295 -0.5565 1.9091 0
M  V30 2 O -1.9056 -1.6714 2.831 0
M  V30 3 O -0.6711 0.3188 1.9419 0
M  V30 4 N -1.9714 -1.2084 0.3656 0
M  V30 5 C -3.2926 0.4497 2.1697 0
M  V30 6 C -1.5442 -0.3491 -0.8047 0 CFG=2
M  V30 7 C -4.5931 -0.342 2.1137 0
M  V30 8 C -2.4901 0.8511 -1.0082 0
M  V30 9 C -1.5837 -1.1742 -2.1038 0
M  V30 10 C -5.7981 0.5658 2.359 0
M  V30 11 O -3.72 0.5718 -0.9322 0
M  V30 12 O -1.9239 1.9767 -1.1281 0 CHG=-1
M  V30 13 C -0.2186 -1.7609 -2.4101 0
M  V30 14 C -7.1026 -0.2134 2.3079 0
M  V30 15 C 0.5638 -1.2335 -3.4451 0
M  V30 16 C 0.3112 -2.7826 -1.6111 0
M  V30 17 C 1.8809 -1.6624 -3.6194 0
M  V30 18 C 1.6306 -3.2078 -1.7841 0
M  V30 19 C 2.4356 -2.597 -2.7437 0
M  V30 20 O 3.7816 -2.8088 -2.8725 0
M  V30 21 C 4.5312 -2.8446 -1.6487 0
M  V30 22 C 4.865 -1.4492 -1.0872 0
M  V30 23 C 3.6392 -0.7066 -0.5522 0
M  V30 24 C 3.9654 0.5862 0.2011 0
M  V30 25 C 2.6705 1.3207 0.6127 0
M  V30 26 C 2.9432 2.3806 1.6903 0
M  V30 27 C 1.97 1.9814 -0.5895 0
M  V30 28 C 1.6599 3.0955 2.0974 0
M  V30 29 C 0.7027 2.708 -0.1684 0
M  V30 30 N 1.0231 3.7012 0.8975 0 CHG=1
M  V30 31 H -2.9318 -1.5274 0.1944 0
M  V30 32 H -3.1695 0.8776 3.1722 0
M  V30 33 H -3.2739 1.2866 1.4708 0
M  V30 34 H -0.5256 0.0062 -0.6191 0
M  V30 35 H -4.7046 -0.8368 1.1441 0
M  V30 36 H -4.5748 -1.1374 2.8684 0
M  V30 37 H -1.8983 -0.5579 -2.956 0
M  V30 38 H -2.3105 -1.9944 -2.0394 0
M  V30 39 H -5.7069 1.0503 3.3381 0
M  V30 40 H -5.8248 1.3605 1.6043 0
M  V30 41 H -7.9508 0.455 2.4861 0
M  V30 42 H -7.2405 -0.6836 1.329 0
M  V30 43 H -7.1215 -0.9973 3.0718 0
M  V30 44 H 0.1674 -0.4553 -4.0936 0
M  V30 45 H -0.2902 -3.2195 -0.8153 0
M  V30 46 H 2.4971 -1.2149 -4.3941 0
M  V30 47 H 2.0135 -3.9874 -1.1348 0
M  V30 48 H 5.4801 -3.3321 -1.9028 0
M  V30 49 H 4.071 -3.4821 -0.8867 0
M  V30 50 H 5.5968 -1.5667 -0.2794 0
M  V30 51 H 5.3313 -0.8432 -1.873 0
M  V30 52 H 3.0733 -1.368 0.1147 0
M  V30 53 H 2.9952 -0.4527 -1.393 0
M  V30 54 H 4.5909 1.24 -0.4182 0
M  V30 55 H 4.5486 0.3332 1.0948 0
M  V30 56 H 1.985 0.5798 1.0463 0
M  V30 57 H 3.6728 3.1118 1.3194 0
M  V30 58 H 3.3857 1.9091 2.5756 0
M  V30 59 H 2.6548 2.6885 -1.0747 0
M  V30 60 H 1.6982 1.2361 -1.3427 0
M  V30 61 H 1.866 3.9137 2.7939 0
M  V30 62 H 0.934 2.4157 2.5532 0
M  V30 63 H 0.268 3.2677 -1.0003 0
M  V30 64 H -0.0228 2.0285 0.2679 0
M  V30 65 H 0.1199 4.1164 1.1632 0
M  V30 66 H 1.5934 4.4545 0.502 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 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 18 19
M  V30 31 1 29 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 7 35
M  V30 37 1 7 36
M  V30 38 1 9 37
M  V30 39 1 9 38
M  V30 40 1 10 39
M  V30 41 1 10 40
M  V30 42 1 14 41
M  V30 43 1 14 42
M  V30 44 1 14 43
M  V30 45 1 15 44
M  V30 46 1 16 45
M  V30 47 1 17 46
M  V30 48 1 18 47
M  V30 49 1 21 48
M  V30 50 1 21 49
M  V30 51 1 22 50
M  V30 52 1 22 51
M  V30 53 1 23 52
M  V30 54 1 23 53
M  V30 55 1 24 54
M  V30 56 1 24 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 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>
40466968

>  <SMILES>
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O

>  <DRUGBANK_ID>
DB00775

$$$$
DB00709
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 2.7596 0.4054 -1.6226 0
M  V30 2 C 2.3575 1.4623 -0.1974 0 CFG=1
M  V30 3 C 1.1286 -0.3681 -1.5937 0
M  V30 4 O 1.1044 1.0361 0.348 0
M  V30 5 C 3.4475 1.3775 0.8768 0
M  V30 6 C 0.2833 0.593 -0.7493 0 CFG=2
M  V30 7 O 4.7103 1.8401 0.4037 0
M  V30 8 N -0.9367 -0.035 -0.2556 0
M  V30 9 C -1.9999 -0.1362 -1.158 0
M  V30 10 C -1.0241 -0.5608 1.0136 0
M  V30 11 O -1.8863 0.285 -2.3078 0
M  V30 12 N -3.165 -0.7285 -0.7363 0
M  V30 13 C -2.1398 -1.1526 1.4364 0
M  V30 14 C -3.2502 -1.2048 0.4659 0
M  V30 15 N -4.4308 -1.7779 0.8231 0
M  V30 16 H 2.2616 2.4934 -0.5557 0
M  V30 17 H 0.7267 -0.5128 -2.5999 0
M  V30 18 H 1.2241 -1.3456 -1.1097 0
M  V30 19 H 3.1651 1.9924 1.7384 0
M  V30 20 H 3.561 0.3543 1.254 0
M  V30 21 H 0.0052 1.4792 -1.3375 0
M  V30 22 H 4.9101 1.3261 -0.4018 0
M  V30 23 H -0.1574 -0.4761 1.6614 0
M  V30 24 H -2.2541 -1.5747 2.4235 0
M  V30 25 H -5.1713 -1.7931 0.1323 0
M  V30 26 H -4.6103 -2.1727 1.7341 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 4 6
M  V30 16 1 13 14
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 10 23
M  V30 25 1 13 24
M  V30 26 1 15 25
M  V30 27 1 15 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60825

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

>  <DRUGBANK_ID>
DB00709

$$$$
DB00130
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 3.1548 0.1537 1.384 0
M  V30 2 C 2.2374 -0.7124 1.5593 0
M  V30 3 O 2.2317 -1.8565 2.0625 0 CHG=-1
M  V30 4 C 0.873 -0.1506 1.058 0 CFG=1
M  V30 5 N 1.0236 1.3284 0.792 0 CHG=1
M  V30 6 C 0.502 -0.8869 -0.2347 0
M  V30 7 C -0.9867 -0.8278 -0.5897 0
M  V30 8 C -1.4441 0.5198 -1.1016 0
M  V30 9 O -0.7817 1.5488 -1.0009 0
M  V30 10 N -2.6859 0.5278 -1.6557 0
M  V30 11 H 0.1073 -0.2573 1.8329 0
M  V30 12 H 0.8752 1.8783 1.6381 0
M  V30 13 H 0.4777 1.6915 -0.0051 0
M  V30 14 H 2.0484 1.4117 0.6053 0
M  V30 15 H 0.7605 -1.9489 -0.1332 0
M  V30 16 H 1.1024 -0.5084 -1.0724 0
M  V30 17 H -1.1874 -1.5665 -1.3755 0
M  V30 18 H -1.6003 -1.0971 0.2774 0
M  V30 19 H -3.0536 1.3999 -2.0158 0
M  V30 20 H -3.2544 -0.3036 -1.7531 0
M  V30 END ATOM
M  V30 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 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>
6992086

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

>  <DRUGBANK_ID>
DB00130

$$$$
DB00549
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 S -0.0803 0.4821 6.6044 0
M  V30 2 O -0.4731 -0.8914 6.8268 0
M  V30 3 O 0.868 1.1177 7.4966 0
M  V30 4 N 0.5839 0.6161 5.0853 0
M  V30 5 C -1.5315 1.5156 6.5076 0
M  V30 6 C -0.0264 0.168 3.9085 0
M  V30 7 C -1.4576 2.923 6.522 0
M  V30 8 C -2.7762 0.8694 6.4439 0
M  V30 9 O -1.1274 -0.3566 3.8755 0
M  V30 10 C 0.7546 0.3855 2.6602 0
M  V30 11 C -2.6607 3.6505 6.4837 0
M  V30 12 C -0.1688 3.6897 6.6114 0
M  V30 13 C -3.9536 1.6127 6.3934 0
M  V30 14 C 1.7002 1.415 2.5328 0
M  V30 15 C 0.5272 -0.4827 1.5899 0
M  V30 16 C -3.8955 3.0021 6.4163 0
M  V30 17 C 2.4258 1.5708 1.3444 0
M  V30 18 C 1.2494 -0.3356 0.4073 0
M  V30 19 O 3.3728 2.5406 1.14 0
M  V30 20 C 2.2051 0.6875 0.2682 0
M  V30 21 C 3.544 3.5312 2.1443 0
M  V30 22 C 2.9595 0.818 -1.0396 0
M  V30 23 C 2.0851 1.6161 -1.9561 0
M  V30 24 C 1.204 1.1082 -2.9685 0
M  V30 25 C 1.9932 2.9955 -2.0121 0
M  V30 26 C 0.5919 2.2006 -3.5869 0
M  V30 27 C 0.8735 -0.1933 -3.4114 0
M  V30 28 N 1.0894 3.3332 -2.9808 0
M  V30 29 C -0.3385 2.0434 -4.6236 0
M  V30 30 C -0.0624 -0.3743 -4.4352 0
M  V30 31 C 0.7159 4.6878 -3.32 0
M  V30 32 C -0.6519 0.7419 -5.0328 0
M  V30 33 N -0.4451 -1.6386 -4.9151 0
M  V30 34 C -0.1465 -2.8668 -4.3981 0
M  V30 35 O 0.5175 -3.1265 -3.4067 0
M  V30 36 O -0.7376 -3.805 -5.1872 0
M  V30 37 C -0.5432 -5.1603 -4.78 0
M  V30 38 C -0.986 -6.0975 -5.8966 0
M  V30 39 C -1.473 -5.5615 -3.6401 0
M  V30 40 C -1.2057 -7.4281 -5.1915 0
M  V30 41 C -1.5844 -7.0782 -3.7516 0
M  V30 42 H 1.5367 0.9563 5.1145 0
M  V30 43 H -2.8365 -0.2176 6.42 0
M  V30 44 H -2.6463 4.739 6.5076 0
M  V30 45 H -0.3188 4.7464 6.3624 0
M  V30 46 H 0.5691 3.3092 5.8999 0
M  V30 47 H 0.2314 3.6446 7.6285 0
M  V30 48 H -4.9135 1.1056 6.337 0
M  V30 49 H 1.8424 2.1099 3.3509 0
M  V30 50 H -0.2096 -1.2804 1.6698 0
M  V30 51 H -4.8135 3.5838 6.3828 0
M  V30 52 H 1.0577 -1.0235 -0.4147 0
M  V30 53 H 2.6147 4.0835 2.3186 0
M  V30 54 H 4.2925 4.2444 1.7861 0
M  V30 55 H 3.9227 3.0891 3.0714 0
M  V30 56 H 3.1722 -0.1747 -1.4526 0
M  V30 57 H 3.9316 1.3043 -0.9032 0
M  V30 58 H 2.4988 3.7513 -1.4249 0
M  V30 59 H 1.3646 -1.036 -2.94 0
M  V30 60 H -0.8092 2.8981 -5.0982 0
M  V30 61 H -0.3597 4.8 -3.1619 0
M  V30 62 H 0.9747 4.8662 -4.3668 0
M  V30 63 H 1.2578 5.3894 -2.6807 0
M  V30 64 H -1.3785 0.619 -5.8326 0
M  V30 65 H -1.0427 -1.6786 -5.7279 0
M  V30 66 H 0.5091 -5.3539 -4.5333 0
M  V30 67 H -0.2428 -6.1657 -6.6971 0
M  V30 68 H -1.9182 -5.7429 -6.3542 0
M  V30 69 H -2.4578 -5.0935 -3.7632 0
M  V30 70 H -1.093 -5.2491 -2.6625 0
M  V30 71 H -1.9792 -8.024 -5.6858 0
M  V30 72 H -0.2813 -8.0171 -5.1973 0
M  V30 73 H -0.8957 -7.5687 -3.0546 0
M  V30 74 H -2.5961 -7.4168 -3.5057 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 1 7 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 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 13 16
M  V30 42 1 18 20
M  V30 43 1 26 28
M  V30 44 1 30 32
M  V30 45 1 40 41
M  V30 46 1 4 42
M  V30 47 1 8 43
M  V30 48 1 11 44
M  V30 49 1 12 45
M  V30 50 1 12 46
M  V30 51 1 12 47
M  V30 52 1 13 48
M  V30 53 1 14 49
M  V30 54 1 15 50
M  V30 55 1 16 51
M  V30 56 1 18 52
M  V30 57 1 21 53
M  V30 58 1 21 54
M  V30 59 1 21 55
M  V30 60 1 22 56
M  V30 61 1 22 57
M  V30 62 1 25 58
M  V30 63 1 27 59
M  V30 64 1 29 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 33 65
M  V30 70 1 37 66
M  V30 71 1 38 67
M  V30 72 1 38 68
M  V30 73 1 39 69
M  V30 74 1 39 70
M  V30 75 1 40 71
M  V30 76 1 40 72
M  V30 77 1 41 73
M  V30 78 1 41 74
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5717

>  <SMILES>
COC1=CC(=CC=C1CC1=CN(C)C2=C1C=C(NC(=O)OC1CCCC1)C=C2)C(=O)NS(=O)(=O)C1=CC=CC=C1C

>  <DRUGBANK_ID>
DB00549

$$$$
DB00650
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9813 -1.0299 6.9878 0
M  V30 2 C 1.263 -0.0339 7.018 0
M  V30 3 N 0.5649 0.3102 8.1575 0
M  V30 4 C 1.103 0.8276 5.7691 0
M  V30 5 C -0.3978 1.1605 8.0429 0
M  V30 6 N 1.9939 0.759 4.6819 0
M  V30 7 C 0.0325 1.6597 5.761 0
M  V30 8 N -0.7241 1.7871 6.8909 0
M  V30 9 N -1.1501 1.5014 9.1068 0
M  V30 10 C 3.3077 0.324 4.8293 0
M  V30 11 C 1.6381 1.4043 3.3854 0 CFG=2
M  V30 12 N -0.2672 2.4029 4.6449 0
M  V30 13 O 4.1693 0.3814 3.9562 0
M  V30 14 C 0.2073 2.0035 3.3326 0
M  V30 15 C 1.7807 0.4337 2.1747 0
M  V30 16 N 1.6205 1.1495 0.9084 0
M  V30 17 C 1.3312 0.5302 -0.2962 0
M  V30 18 C 1.0716 -0.837 -0.4281 0
M  V30 19 C 1.2076 1.3269 -1.4445 0
M  V30 20 C 0.7277 -1.3958 -1.6661 0
M  V30 21 C 0.8629 0.7804 -2.6875 0
M  V30 22 C 0.6104 -0.5883 -2.8001 0
M  V30 23 C 0.2385 -1.2315 -4.0906 0
M  V30 24 O 0.4761 -2.4183 -4.2831 0
M  V30 25 N -0.4019 -0.4399 -5.0146 0
M  V30 26 C -0.7626 -0.9237 -6.3466 0 CFG=2
M  V30 27 C -0.576 0.2464 -7.3101 0
M  V30 28 C -2.2132 -1.4064 -6.4125 0
M  V30 29 O -0.6144 1.4331 -7.0148 0
M  V30 30 O -0.3915 -0.1383 -8.5879 0
M  V30 31 C -2.4554 -2.6908 -5.6194 0
M  V30 32 C -3.8599 -3.1924 -5.8125 0
M  V30 33 O -4.7595 -2.6501 -6.4317 0
M  V30 34 O -4.0669 -4.371 -5.1947 0
M  V30 35 H -1.4931 2.434 6.858 0
M  V30 36 H -1.9129 2.1578 9.0784 0
M  V30 37 H -0.9348 1.0557 9.9909 0
M  V30 38 H 3.5712 -0.0388 5.8299 0
M  V30 39 H 2.3548 2.2286 3.2605 0
M  V30 40 H -1.0531 3.0391 4.688 0
M  V30 41 H 0.1814 2.8636 2.6541 0
M  V30 42 H -0.5055 1.2674 2.9405 0
M  V30 43 H 2.7493 -0.0713 2.1575 0
M  V30 44 H 1.0195 -0.3485 2.286 0
M  V30 45 H 2.0976 2.0438 0.8349 0
M  V30 46 H 1.1488 -1.5085 0.4218 0
M  V30 47 H 1.3885 2.3979 -1.382 0
M  V30 48 H 0.5492 -2.4673 -1.7368 0
M  V30 49 H 0.8227 1.4393 -3.5494 0
M  V30 50 H -0.6266 0.5262 -4.8069 0
M  V30 51 H -0.064 -1.718 -6.6336 0
M  V30 52 H -2.8877 -0.6192 -6.0486 0
M  V30 53 H -2.4905 -1.5772 -7.4614 0
M  V30 54 H -0.2975 0.6999 -9.0874 0
M  V30 55 H -1.7642 -3.471 -5.956 0
M  V30 56 H -2.3109 -2.5129 -4.5491 0
M  V30 57 H -5.0022 -4.5866 -5.3909 0
M  V30 END ATOM
M  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 2 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 8
M  V30 35 1 12 14
M  V30 36 1 21 22
M  V30 37 1 8 35
M  V30 38 1 9 36
M  V30 39 1 9 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 12 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 15 44
M  V30 47 1 16 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 20 48
M  V30 51 1 21 49
M  V30 52 1 25 50
M  V30 53 1 26 51
M  V30 54 1 28 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 59 1 34 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6006

>  <SMILES>
[H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2

>  <DRUGBANK_ID>
DB00650

$$$$
DB00121
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2901 -1.3707 0.8868 0
M  V30 2 C 0.0966 -0.2061 0.7531 0 CFG=2
M  V30 3 C -0.3465 -2.5119 1.9242 0
M  V30 4 C 0.7496 -0.2397 2.1447 0 CFG=2
M  V30 5 C -0.3137 1.1925 0.278 0
M  V30 6 C 0.6074 -1.6545 2.7597 0 CFG=1
M  V30 7 N 0.1449 0.6206 3.142 0
M  V30 8 C -0.8991 1.2714 -1.1395 0
M  V30 9 N 0.0909 -1.3935 4.0876 0
M  V30 10 C -0.2039 -0.0647 4.2815 0
M  V30 11 C 0.0677 0.8021 -2.2272 0
M  V30 12 O -0.6716 0.422 5.2927 0
M  V30 13 C -0.5118 1.0293 -3.6231 0
M  V30 14 C 0.4341 0.5601 -4.695 0
M  V30 15 O 1.5365 0.0623 -4.545 0
M  V30 16 O -0.0714 0.7505 -5.9293 0
M  V30 17 H 0.8066 -0.6445 0.0432 0
M  V30 18 H 0.2241 -3.1674 1.2585 0
M  V30 19 H -1.0122 -3.1319 2.5319 0
M  V30 20 H 1.8025 0.0582 2.0785 0
M  V30 21 H 0.5651 1.8488 0.3248 0
M  V30 22 H -1.0524 1.6236 0.9659 0
M  V30 23 H 1.5745 -2.1544 2.8772 0
M  V30 24 H 0.0464 1.6262 3.1019 0
M  V30 25 H -1.1707 2.3173 -1.332 0
M  V30 26 H -1.8309 0.6977 -1.199 0
M  V30 27 H -0.0781 -2.0699 4.8201 0
M  V30 28 H 0.2887 -0.2639 -2.1029 0
M  V30 29 H 1.0204 1.3376 -2.1319 0
M  V30 30 H -1.452 0.4771 -3.7294 0
M  V30 31 H -0.7032 2.0967 -3.7783 0
M  V30 32 H 0.6244 0.4097 -6.5292 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 4 6
M  V30 17 1 9 10
M  V30 18 1 2 17
M  V30 19 1 3 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 16 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
171548

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

>  <DRUGBANK_ID>
DB00121

$$$$
DB00168
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 -0.3144 2.5179 -1.8879 0
M  V30 2 C -1.116 2.1784 -1.0254 0
M  V30 3 O -2.3441 2.7384 -0.8326 0
M  V30 4 C -0.853 1.0982 0.0258 0 CFG=1
M  V30 5 C -2.6667 3.7674 -1.7698 0
M  V30 6 N 0.109 0.1292 -0.5138 0
M  V30 7 C -0.3367 1.7704 1.3042 0
M  V30 8 C -0.2881 -0.9307 -1.2879 0
M  V30 9 C -0.1151 0.7871 2.4299 0
M  V30 10 O -1.4657 -1.1655 -1.5618 0
M  V30 11 C 0.8305 -1.862 -1.7727 0 CFG=1
M  V30 12 C -1.2057 0.246 3.1248 0
M  V30 13 C 1.1816 0.3874 2.7813 0
M  V30 14 N 0.2226 -3.062 -2.4529 0 CHG=1
M  V30 15 C 1.7568 -1.1557 -2.7458 0
M  V30 16 C -1.002 -0.6796 4.1492 0
M  V30 17 C 1.382 -0.5391 3.8054 0
M  V30 18 C 2.8874 -2.158 -2.7992 0
M  V30 19 C 0.2909 -1.0728 4.4882 0
M  V30 20 O 2.5195 -3.2824 -3.2656 0
M  V30 21 O 3.9614 -1.7907 -2.2769 0 CHG=-1
M  V30 22 H -1.7945 0.566 0.2094 0
M  V30 23 H -3.6717 4.1318 -1.5399 0
M  V30 24 H -1.9653 4.6024 -1.6768 0
M  V30 25 H -2.6667 3.3712 -2.79 0
M  V30 26 H 1.0964 0.3504 -0.4255 0
M  V30 27 H -1.045 2.537 1.6453 0
M  V30 28 H 0.5977 2.309 1.096 0
M  V30 29 H 1.3498 -2.2498 -0.8866 0
M  V30 30 H -2.2226 0.5428 2.8768 0
M  V30 31 H 2.0486 0.7948 2.2654 0
M  V30 32 H -0.2291 -3.6984 -1.7973 0
M  V30 33 H 1.027 -3.5621 -2.9191 0
M  V30 34 H -0.4375 -2.7765 -3.1794 0
M  V30 35 H 1.3064 -1.0066 -3.7327 0
M  V30 36 H 2.1053 -0.1869 -2.3748 0
M  V30 37 H -1.8524 -1.0922 4.6862 0
M  V30 38 H 2.3913 -0.8422 4.0735 0
M  V30 39 H 0.4494 -1.7913 5.2884 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 17 19
M  V30 22 1 4 22
M  V30 23 1 5 23
M  V30 24 1 5 24
M  V30 25 1 5 25
M  V30 26 1 6 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 11 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 14 34
M  V30 35 1 15 35
M  V30 36 1 15 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 19 39
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>
6992066

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

>  <DRUGBANK_ID>
DB00168

$$$$
DB00346
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1268 -0.7874 2.0482 0
M  V30 2 C 3.934 -0.8739 1.7696 0
M  V30 3 N 3.3121 -0.0518 0.8566 0
M  V30 4 C 2.976 -1.8648 2.4511 0 CFG=1
M  V30 5 C 4.0355 0.9555 0.1127 0
M  V30 6 O 1.9323 -2.3145 1.5597 0
M  V30 7 C 3.6944 -3.107 2.9621 0
M  V30 8 C 3.1207 1.7339 -0.8218 0
M  V30 9 C 2.0097 -3.7438 1.4718 0
M  V30 10 C 2.6743 -4.1962 2.7489 0
M  V30 11 C 2.6326 0.8664 -1.9882 0
M  V30 12 N 1.3356 1.3164 -2.4645 0
M  V30 13 C 0.2008 0.9712 -1.7558 0
M  V30 14 C 1.243 2.3727 -3.4483 0
M  V30 15 N 0.3128 0.1062 -0.7346 0
M  V30 16 N -0.9669 1.5258 -2.1102 0
M  V30 17 C -0.7966 -0.2218 -0.0591 0
M  V30 18 C -2.0633 1.2217 -1.4109 0
M  V30 19 N -0.6147 -1.1292 0.975 0
M  V30 20 C -2.0463 0.3384 -0.3349 0
M  V30 21 C -3.2676 1.8137 -1.7714 0
M  V30 22 C -3.2406 0.0765 0.3836 0
M  V30 23 C -4.458 1.5571 -1.0805 0
M  V30 24 C -4.4432 0.6821 0.0172 0
M  V30 25 O -5.6734 2.1135 -1.3936 0
M  V30 26 O -5.6418 0.4831 0.6525 0
M  V30 27 C -5.7287 2.9973 -2.5045 0
M  V30 28 C -5.6431 -0.3087 1.8316 0
M  V30 29 H 2.3258 -0.2211 0.6552 0
M  V30 30 H 2.4844 -1.3351 3.2754 0
M  V30 31 H 4.8455 0.4658 -0.439 0
M  V30 32 H 4.4941 1.6353 0.8396 0
M  V30 33 H 4.0051 -3.01 4.0068 0
M  V30 34 H 4.5924 -3.3221 2.3703 0
M  V30 35 H 3.6618 2.5976 -1.2271 0
M  V30 36 H 2.281 2.1392 -0.2436 0
M  V30 37 H 1.0064 -4.1595 1.3462 0
M  V30 38 H 2.6109 -3.9988 0.5924 0
M  V30 39 H 3.1091 -5.1962 2.6763 0
M  V30 40 H 1.9506 -4.1897 3.5724 0
M  V30 41 H 2.5903 -0.1973 -1.7236 0
M  V30 42 H 3.3689 0.9206 -2.8003 0
M  V30 43 H 2.1897 2.4967 -3.9854 0
M  V30 44 H 0.479 2.1515 -4.2022 0
M  V30 45 H 1.0077 3.3314 -2.9725 0
M  V30 46 H 0.3488 -1.4493 1.0748 0
M  V30 47 H -1.3139 -1.8456 1.0949 0
M  V30 48 H -3.2445 2.4926 -2.6178 0
M  V30 49 H -3.1955 -0.5977 1.2313 0
M  V30 50 H -5.1067 3.8825 -2.336 0
M  V30 51 H -6.7641 3.335 -2.6118 0
M  V30 52 H -5.4486 2.4856 -3.431 0
M  V30 53 H -5.3645 -1.344 1.6101 0
M  V30 54 H -6.663 -0.3169 2.2282 0
M  V30 55 H -4.9914 0.1215 2.5993 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 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 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 9 10
M  V30 29 1 18 20
M  V30 30 2 23 24
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 7 33
M  V30 36 1 7 34
M  V30 37 1 8 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 11 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 19 46
M  V30 49 1 19 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 27 50
M  V30 53 1 27 51
M  V30 54 1 27 52
M  V30 55 1 28 53
M  V30 56 1 28 54
M  V30 57 1 28 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>
2092

>  <SMILES>
COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1

>  <DRUGBANK_ID>
DB00346

$$$$
DB00849
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.898 0.3177 0.3972 0
M  V30 2 C 2.716 0.1246 0.1211 0
M  V30 3 N 1.9238 -0.823 0.7292 0
M  V30 4 N 2.1408 0.8704 -0.8598 0
M  V30 5 C 0.6072 -1.0967 0.3824 0
M  V30 6 C 2.5271 -1.6732 1.7417 0
M  V30 7 C 0.8553 0.8126 -1.3072 0
M  V30 8 O 0.0111 -2.0733 0.8496 0
M  V30 9 C -0.093 -0.1306 -0.5805 0 CFG=2
M  V30 10 O 0.5144 1.5272 -2.2504 0
M  V30 11 C -1.094 0.724 0.2416 0
M  V30 12 C -0.7808 -1.0031 -1.6812 0
M  V30 13 C -2.4828 0.6906 0.0273 0
M  V30 14 C -0.6145 1.5782 1.2581 0
M  V30 15 C 0.1786 -1.8578 -2.5114 0
M  V30 16 C -3.3522 1.4752 0.792 0
M  V30 17 C -1.4854 2.361 2.0205 0
M  V30 18 C -2.8546 2.3094 1.7872 0
M  V30 19 H 2.7462 1.5325 -1.3252 0
M  V30 20 H 2.7315 -2.6507 1.2931 0
M  V30 21 H 3.4607 -1.2561 2.1282 0
M  V30 22 H 1.8301 -1.8126 2.5745 0
M  V30 23 H -1.3386 -0.3634 -2.3781 0
M  V30 24 H -1.5135 -1.6823 -1.2256 0
M  V30 25 H -2.9289 0.0577 -0.735 0
M  V30 26 H 0.4477 1.6534 1.4783 0
M  V30 27 H -0.3869 -2.4365 -3.2492 0
M  V30 28 H 0.8995 -1.2428 -3.0578 0
M  V30 29 H 0.7311 -2.5675 -1.8889 0
M  V30 30 H -4.4228 1.4319 0.6069 0
M  V30 31 H -1.0929 3.0122 2.7976 0
M  V30 32 H -3.5335 2.9176 2.3789 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 7 9
M  V30 19 1 17 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 12 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 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8271

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

>  <DRUGBANK_ID>
DB00849

$$$$
DB00695
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.6581 -0.5758 -3.3762 0
M  V30 2 C 1.0915 -0.3139 -1.7244 0
M  V30 3 C 2.2344 0.3647 -1.3172 0
M  V30 4 C 0.2113 -0.8204 -0.7555 0
M  V30 5 S 3.3953 1.012 -2.4758 0
M  V30 6 C 2.4932 0.529 0.0491 0
M  V30 7 C 0.4361 -0.6671 0.6256 0
M  V30 8 O 4.3806 1.7937 -1.7631 0
M  V30 9 O 3.777 -0.0243 -3.4032 0
M  V30 10 N 2.4977 2.144 -3.329 0
M  V30 11 C 1.607 0.0226 1.0197 0
M  V30 12 N -0.4454 -1.1888 1.5555 0
M  V30 13 C 2.0047 0.2732 2.4378 0
M  V30 14 C -1.7047 -1.8658 1.2893 0
M  V30 15 O 3.0372 0.8169 2.7894 0
M  V30 16 O 1.117 -0.1394 3.3636 0
M  V30 17 C -2.8156 -0.9926 0.8158 0
M  V30 18 O -3.7051 -1.5552 -0.0534 0
M  V30 19 C -3.1697 0.3179 1.0663 0
M  V30 20 C -4.6212 -0.6001 -0.3572 0
M  V30 21 C -4.3361 0.5699 0.3058 0
M  V30 22 H -0.6756 -1.3459 -1.1042 0
M  V30 23 H 3.3935 1.0544 0.3707 0
M  V30 24 H 2.4051 1.851 -4.303 0
M  V30 25 H 2.9087 3.0711 -3.2135 0
M  V30 26 H -0.2295 -0.9984 2.5356 0
M  V30 27 H -2.034 -2.3326 2.2259 0
M  V30 28 H -1.542 -2.6943 0.5895 0
M  V30 29 H 1.5512 0.111 4.2084 0
M  V30 30 H -2.6398 1.0031 1.7133 0
M  V30 31 H -5.3982 -0.9005 -1.0464 0
M  V30 32 H -4.8993 1.4905 0.2455 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 7 11
M  V30 22 2 20 21
M  V30 23 1 4 22
M  V30 24 1 6 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 12 26
M  V30 28 1 14 27
M  V30 29 1 14 28
M  V30 30 1 16 29
M  V30 31 1 19 30
M  V30 32 1 20 31
M  V30 33 1 21 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3440

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O

>  <DRUGBANK_ID>
DB00695

$$$$
DB00544
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 F -1.2674 2.2188 -1.0296 0
M  V30 2 C -0.6821 1.104 -0.5564 0
M  V30 3 C 0.5497 1.2592 0.2503 0
M  V30 4 C -1.1685 -0.1157 -0.7874 0
M  V30 5 O 1.0453 2.3528 0.4971 0
M  V30 6 N 1.0992 0.0851 0.7043 0
M  V30 7 N -0.5397 -1.2245 -0.2857 0
M  V30 8 C 0.6038 -1.1696 0.47 0
M  V30 9 O 1.1426 -2.1809 0.9045 0
M  V30 10 H -2.0671 -0.2746 -1.3724 0
M  V30 11 H 1.9394 0.1518 1.2576 0
M  V30 12 H -0.9093 -2.153 -0.461 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 2 8 9
M  V30 9 1 7 8
M  V30 10 1 4 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>
3385

>  <SMILES>
FC1=CNC(=O)NC1=O

>  <DRUGBANK_ID>
DB00544

$$$$
DB00259
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.6943 -0.9679 -1.6135 0
M  V30 2 O -2.8088 -0.0688 -1.8037 0
M  V30 3 O -1.0242 -1.6142 -2.7179 0
M  V30 4 N -2.2639 -2.2057 -0.6327 0
M  V30 5 C -0.4931 -0.1973 -0.571 0
M  V30 6 C -0.8721 0.8582 0.2597 0
M  V30 7 C 0.836 -0.6209 -0.6152 0
M  V30 8 C 0.0878 1.4796 1.0635 0
M  V30 9 C 1.7858 0.0093 0.1937 0
M  V30 10 C 1.4243 1.0699 1.0302 0
M  V30 11 N 2.3625 1.6686 1.8498 0
M  V30 12 H -2.0497 -3.1087 -1.0561 0
M  V30 13 H -3.2554 -2.0646 -0.4385 0
M  V30 14 H -1.9036 1.201 0.291 0
M  V30 15 H 1.1405 -1.4351 -1.2684 0
M  V30 16 H -0.2172 2.2939 1.716 0
M  V30 17 H 2.8169 -0.3334 0.1617 0
M  V30 18 H 3.3385 1.4155 1.7818 0
M  V30 19 H 2.1159 2.4742 2.4081 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 18 1 11 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5333

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

>  <DRUGBANK_ID>
DB00259

$$$$
DB00139
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 1.771 0.3078 0.9237 0
M  V30 2 C 1.5213 -0.4517 0.0036 0
M  V30 3 O 2.5029 -0.9137 -0.7941 0
M  V30 4 C 0.1782 -1.0151 -0.371 0
M  V30 5 C -0.9453 -0.3215 0.3893 0
M  V30 6 C -1.1379 1.0914 -0.0882 0
M  V30 7 O -0.644 1.6095 -1.0747 0
M  V30 8 O -1.9888 1.7783 0.6979 0
M  V30 9 H 3.311 -0.4691 -0.4623 0
M  V30 10 H 0.1828 -2.0812 -0.1199 0
M  V30 11 H 0.0375 -0.9067 -1.4521 0
M  V30 12 H -1.8842 -0.8603 0.2217 0
M  V30 13 H -0.7329 -0.3065 1.4641 0
M  V30 14 H -2.018 2.6721 0.2966 0
M  V30 END ATOM
M  V30 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1110

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

>  <DRUGBANK_ID>
DB00139

$$$$
DB00558
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 O -2.2676 0.0781 -4.2257 0
M  V30 2 C -1.1052 0.3424 -3.965 0
M  V30 3 O -0.2599 0.7412 -4.9324 0
M  V30 4 C -0.4962 0.2812 -2.6049 0
M  V30 5 O -1.3536 -0.0428 -1.5727 0
M  V30 6 C 0.8125 0.511 -2.4165 0
M  V30 7 C -0.8817 0.2616 -0.2449 0 CFG=2
M  V30 8 C 1.4882 0.387 -1.0855 0 CFG=1
M  V30 9 C 0.5575 -0.2491 -0.0138 0 CFG=1
M  V30 10 C -1.9026 -0.3818 0.726 0 CFG=2
M  V30 11 N 2.6627 -0.4548 -1.2926 0
M  V30 12 N 1.0287 0.0787 1.3432 0
M  V30 13 O -2.0853 -1.7691 0.415 0
M  V30 14 C -3.2625 0.3362 0.6677 0 CFG=2
M  V30 15 C 3.7585 -0.2353 -0.674 0
M  V30 16 C 1.6571 -0.8454 2.1484 0
M  V30 17 O -3.1049 1.7134 1.0462 0
M  V30 18 C -4.2929 -0.3044 1.6056 0
M  V30 19 N 4.0852 0.7353 0.198 0
M  V30 20 N 4.7968 -1.0621 -0.8861 0
M  V30 21 O 1.8389 -2.0199 1.8544 0
M  V30 22 C 2.079 -0.2808 3.4781 0
M  V30 23 O -5.5048 0.4581 1.5353 0
M  V30 24 H -0.8117 0.7156 -5.7409 0
M  V30 25 H 1.4585 0.7652 -3.253 0
M  V30 26 H -0.8965 1.3526 -0.1147 0
M  V30 27 H 1.7642 1.4058 -0.7853 0
M  V30 28 H 0.5721 -1.3398 -0.1423 0
M  V30 29 H -1.5254 -0.3169 1.7528 0
M  V30 30 H 0.9042 1.0221 1.6863 0
M  V30 31 H -2.0597 -1.8474 -0.5591 0
M  V30 32 H -3.6674 0.3264 -0.351 0
M  V30 33 H -4.0057 2.0125 1.2917 0
M  V30 34 H -4.5125 -1.344 1.3452 0
M  V30 35 H -3.9514 -0.2605 2.6447 0
M  V30 36 H 5.0497 0.8799 0.4533 0
M  V30 37 H 3.4237 1.4451 0.4639 0
M  V30 38 H 5.5125 -1.1938 -0.1907 0
M  V30 39 H 4.6119 -1.8423 -1.5043 0
M  V30 40 H 2.4874 0.7266 3.3566 0
M  V30 41 H 2.8516 -0.9176 3.9178 0
M  V30 42 H 1.2142 -0.2443 4.146 0
M  V30 43 H -5.9645 0.1821 0.7216 0
M  V30 END ATOM
M  V30 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 9 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 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 8 9
M  V30 24 1 3 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 17 33
M  V30 34 1 18 34
M  V30 35 1 18 35
M  V30 36 1 19 36
M  V30 37 1 19 37
M  V30 38 1 20 38
M  V30 39 1 20 39
M  V30 40 1 22 40
M  V30 41 1 22 41
M  V30 42 1 22 42
M  V30 43 1 23 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 8 9 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60855

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

>  <DRUGBANK_ID>
DB00558

$$$$
DB00518
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 0.4793 2.2384 -2.9587 0
M  V30 2 C -0.3722 1.7725 -1.458 0
M  V30 3 C 0.7528 0.5841 -3.6777 0
M  V30 4 C 0.2775 1.003 -0.4806 0
M  V30 5 C -1.6873 2.2143 -1.2637 0
M  V30 6 C 1.3696 0.7185 -5.0673 0
M  V30 7 C -0.4556 0.6891 0.6671 0
M  V30 8 C -2.3996 1.8835 -0.1014 0
M  V30 9 C 1.6077 -0.647 -5.6951 0
M  V30 10 N -0.1492 -0.0241 1.7955 0
M  V30 11 C -1.766 1.1047 0.8762 0
M  V30 12 C -1.2487 -0.0225 2.6166 0
M  V30 13 N -2.2402 0.6527 2.0844 0
M  V30 14 N -1.2988 -0.6437 3.8328 0
M  V30 15 C -0.2581 -1.3503 4.3553 0
M  V30 16 O 0.8335 -1.5222 3.826 0
M  V30 17 O -0.6161 -1.8433 5.5688 0
M  V30 18 C 0.404 -2.6055 6.2157 0
M  V30 19 H -0.2059 0.0582 -3.7401 0
M  V30 20 H 1.4193 0.0099 -3.026 0
M  V30 21 H 1.3039 0.6743 -0.6002 0
M  V30 22 H -2.1774 2.8236 -2.0204 0
M  V30 23 H 0.7089 1.2971 -5.7243 0
M  V30 24 H 2.3266 1.2512 -5.0106 0
M  V30 25 H -3.4189 2.2226 0.0465 0
M  V30 26 H 2.2919 -1.2453 -5.085 0
M  V30 27 H 0.6684 -1.1992 -5.8008 0
M  V30 28 H 2.0496 -0.5345 -6.69 0
M  V30 29 H 0.725 -0.4846 2.0135 0
M  V30 30 H -2.1555 -0.5685 4.36 0
M  V30 31 H 0.6672 -3.4814 5.6148 0
M  V30 32 H 1.2852 -1.9843 6.4043 0
M  V30 33 H 0.0115 -2.95 7.1764 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 8 11
M  V30 19 2 12 13
M  V30 20 1 3 19
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 6 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 10 29
M  V30 31 1 14 30
M  V30 32 1 18 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2082

>  <SMILES>
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2

>  <DRUGBANK_ID>
DB00518

$$$$
DB00273
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 1.3819 -2.3583 -3.091 0
M  V30 2 O 0.5614 -3.5332 -3.2574 0
M  V30 3 O 1.6701 -1.4595 -4.1815 0
M  V30 4 O 0.8503 -1.4889 -1.8341 0
M  V30 5 N 2.8738 -2.9111 -2.5744 0
M  V30 6 C 0.1849 -2.1688 -0.7793 0
M  V30 7 C 0.0402 -1.2731 0.4683 0 CFG=2
M  V30 8 O 1.3169 -1.1056 1.1024 0
M  V30 9 O -0.8106 -1.9567 1.4024 0
M  V30 10 C -0.6813 0.0453 0.1866 0 CFG=1
M  V30 11 C 2.0662 0.0072 0.6244 0
M  V30 12 C -2.1015 -1.3512 1.3247 0
M  V30 13 O -2.0651 -0.207 0.4724 0
M  V30 14 C -0.1366 1.1768 1.0651 0 CFG=1
M  V30 15 C 1.3604 1.3217 0.9231 0 CFG=2
M  V30 16 C -2.5366 -0.9425 2.7293 0
M  V30 17 C -3.102 -2.3503 0.7497 0
M  V30 18 O -0.6615 2.4494 0.6544 0
M  V30 19 O 1.5249 2.2401 -0.1601 0
M  V30 20 C 0.3731 3.0908 -0.1007 0
M  V30 21 C -0.1195 3.3524 -1.5173 0
M  V30 22 C 0.7442 4.3964 0.5962 0
M  V30 23 H 3.5991 -2.4001 -3.0792 0
M  V30 24 H 2.928 -3.9165 -2.7398 0
M  V30 25 H 0.7524 -3.0671 -0.5053 0
M  V30 26 H -0.7946 -2.494 -1.1415 0
M  V30 27 H -0.6223 0.3413 -0.8653 0
M  V30 28 H 3.0347 -0.0063 1.1364 0
M  V30 29 H 2.2921 -0.1064 -0.4401 0
M  V30 30 H -0.4194 1.0241 2.1098 0
M  V30 31 H 1.7836 1.7876 1.8215 0
M  V30 32 H -2.6268 -1.8157 3.3846 0
M  V30 33 H -3.492 -0.4077 2.71 0
M  V30 34 H -1.8027 -0.2786 3.1954 0
M  V30 35 H -2.8437 -2.6204 -0.2787 0
M  V30 36 H -4.1114 -1.9259 0.7184 0
M  V30 37 H -3.1195 -3.2767 1.3332 0
M  V30 38 H -1.0234 3.9705 -1.5166 0
M  V30 39 H -0.3716 2.4122 -2.0194 0
M  V30 40 H 0.6511 3.8416 -2.1221 0
M  V30 41 H -0.1171 5.0695 0.6625 0
M  V30 42 H 1.5609 4.9066 0.0749 0
M  V30 43 H 1.0827 4.2074 1.6213 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 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 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 12 13
M  V30 23 1 14 15
M  V30 24 1 19 20
M  V30 25 1 5 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 6 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 11 29
M  V30 32 1 14 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 16 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 17 36
M  V30 39 1 17 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 22 42
M  V30 45 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 10 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5284627

>  <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2

>  <DRUGBANK_ID>
DB00273

$$$$
DB00495
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8318 0.4776 1.035 0
M  V30 2 C -0.9084 -0.1296 1.5732 0
M  V30 3 N 0.2771 -0.501 0.9518 0
M  V30 4 N -1.029 -0.5002 2.8875 0
M  V30 5 C 1.2615 -1.1925 1.636 0
M  V30 6 C 0.5134 -0.1353 -0.4422 0 CFG=2
M  V30 7 C -0.1112 -1.1883 3.6244 0
M  V30 8 C 1.1373 -1.5534 2.9191 0
M  V30 9 O 0.517 1.2919 -0.5751 0
M  V30 10 C -0.4816 -0.6909 -1.4506 0
M  V30 11 O -0.3075 -1.4895 4.7965 0
M  V30 12 C 2.1758 -2.2957 3.6934 0
M  V30 13 C -0.0761 1.6222 -1.8471 0 CFG=1
M  V30 14 C -0.3612 0.305 -2.5845 0 CFG=1
M  V30 15 C -1.3457 2.4457 -1.615 0
M  V30 16 N 0.7975 -0.0871 -3.4151 0
M  V30 17 O -1.8827 2.8803 -2.8603 0
M  V30 18 N 0.8044 0.3674 -4.5756 0 CHG=1
M  V30 19 N 0.8161 0.7782 -5.6379 0 CHG=-1
M  V30 20 H -1.8839 -0.2378 3.3514 0
M  V30 21 H 2.1658 -1.4343 1.0834 0
M  V30 22 H 1.5208 -0.4631 -0.731 0
M  V30 23 H -0.2479 -1.7232 -1.7309 0
M  V30 24 H -1.5076 -0.6822 -1.0708 0
M  V30 25 H 1.7778 -3.2505 4.0522 0
M  V30 26 H 2.5043 -1.7082 4.5571 0
M  V30 27 H 3.0593 -2.5123 3.0837 0
M  V30 28 H 0.6406 2.2355 -2.4059 0
M  V30 29 H -1.2684 0.3284 -3.1994 0
M  V30 30 H -2.1104 1.8655 -1.0911 0
M  V30 31 H -1.1185 3.324 -1.001 0
M  V30 32 H -2.6538 3.437 -2.6496 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 18 19
M  V30 19 1 7 8
M  V30 20 1 13 14
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
35370

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

>  <DRUGBANK_ID>
DB00495

$$$$
DB00440
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.564 1.4075 -3.4433 0
M  V30 2 C 0.7854 0.7887 -2.4883 0
M  V30 3 C 2.9082 1.5074 -2.9767 0
M  V30 4 C 0.607 -0.604 -2.5478 0
M  V30 5 C 0.1297 1.5701 -1.5221 0
M  V30 6 O 1.2833 -1.2605 -3.5436 0
M  V30 7 C -0.2137 -1.2204 -1.5999 0
M  V30 8 O 0.3588 2.9209 -1.5733 0
M  V30 9 C -0.6926 0.9343 -0.5896 0
M  V30 10 C 0.9954 -2.638 -3.7346 0
M  V30 11 C -0.8672 -0.4604 -0.6154 0
M  V30 12 C -0.2681 3.7294 -0.5873 0
M  V30 13 C -1.759 -1.133 0.4069 0
M  V30 14 C -1.2294 -1.0667 1.8094 0
M  V30 15 C -1.7129 -0.2265 2.7944 0
M  V30 16 C -0.1584 -1.8499 2.1935 0
M  V30 17 N -1.1724 -0.1605 4.0202 0
M  V30 18 N -2.7553 0.6554 2.5748 0
M  V30 19 N 0.391 -1.8286 3.4198 0
M  V30 20 C -0.1438 -0.9695 4.2862 0
M  V30 21 N 0.4008 -0.9136 5.5347 0
M  V30 22 H 2.9742 2.1243 -2.0738 0
M  V30 23 H 3.4983 1.9929 -3.7596 0
M  V30 24 H 3.342 0.5186 -2.7919 0
M  V30 25 H -0.3597 -2.2957 -1.6077 0
M  V30 26 H -1.2123 1.5036 0.1759 0
M  V30 27 H 1.3334 -3.2313 -2.8788 0
M  V30 28 H 1.5515 -2.9772 -4.6137 0
M  V30 29 H -0.0695 -2.7987 -3.9322 0
M  V30 30 H -1.3587 3.6785 -0.6699 0
M  V30 31 H 0.0299 4.7668 -0.767 0
M  V30 32 H 0.0669 3.4573 0.419 0
M  V30 33 H -1.9031 -2.1896 0.1431 0
M  V30 34 H -2.7615 -0.6957 0.3306 0
M  V30 35 H 0.314 -2.5405 1.5003 0
M  V30 36 H -3.5614 0.3307 2.063 0
M  V30 37 H -2.9477 1.2187 3.3961 0
M  V30 38 H 1.1901 -1.5034 5.728 0
M  V30 39 H 0.0212 -0.2509 6.1864 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 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 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 3 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 10 28
M  V30 30 1 10 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 16 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 21 38
M  V30 40 1 21 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5578

>  <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

>  <DRUGBANK_ID>
DB00440

$$$$
DB00855
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 0.3858 -2.7035 0.0 0
M  V30 2 C -0.0761 -1.9121 -0.8604 0
M  V30 3 O 0.5371 -1.304 -1.783 0 CHG=-1
M  V30 4 C -1.4768 -1.3976 -0.5781 0
M  V30 5 C -1.4542 0.1248 -0.6056 0
M  V30 6 C -0.4774 0.7451 0.38 0
M  V30 7 O -0.8631 1.4315 1.3375 0
M  V30 8 C 1.0239 0.596 0.1567 0
M  V30 9 N 1.7516 1.5135 1.1001 0 CHG=1
M  V30 10 H -1.8185 -1.7503 0.4019 0
M  V30 11 H -2.1633 -1.786 -1.3374 0
M  V30 12 H -2.4561 0.4974 -0.3595 0
M  V30 13 H -1.2206 0.5141 -1.6034 0
M  V30 14 H 1.3121 0.9094 -0.8476 0
M  V30 15 H 1.385 -0.3922 0.4268 0
M  V30 16 H 1.3925 1.3232 2.0456 0
M  V30 17 H 1.5202 2.4883 0.8884 0
M  V30 18 H 2.7608 1.3521 1.066 0
M  V30 END ATOM
M  V30 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 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 9 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7048523

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

>  <DRUGBANK_ID>
DB00855

$$$$
DB00642
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 1.9806 -2.6944 3.6467 0
M  V30 2 C 1.3317 -3.0067 4.6391 0
M  V30 3 N 1.9076 -3.5937 5.7635 0
M  V30 4 C -0.1114 -2.772 4.712 0
M  V30 5 C 1.1676 -3.8906 6.7909 0
M  V30 6 C -0.7935 -3.1224 5.8462 0
M  V30 7 C -1.071 -2.216 3.8138 0
M  V30 8 N -0.1835 -3.6812 6.8995 0
M  V30 9 N 1.7258 -4.4589 7.8804 0
M  V30 10 N -2.1095 -2.8213 5.7157 0
M  V30 11 C -2.2948 -2.262 4.4707 0
M  V30 12 C -0.81 -1.6937 2.4356 0
M  V30 13 C -0.2246 -0.2787 2.4517 0
M  V30 14 C 0.0903 0.2137 1.0601 0
M  V30 15 C 1.2913 -0.1558 0.4404 0
M  V30 16 C -0.822 1.0136 0.3605 0
M  V30 17 C 1.5824 0.2811 -0.8535 0
M  V30 18 C -0.5316 1.4541 -0.9342 0
M  V30 19 C 0.6794 1.0995 -1.5415 0
M  V30 20 C 1.0347 1.5405 -2.9187 0
M  V30 21 O 1.8009 0.8762 -3.607 0
M  V30 22 N 0.4812 2.7241 -3.3492 0
M  V30 23 C 0.7702 3.2901 -4.6665 0 CFG=2
M  V30 24 C 0.7825 4.8092 -4.5104 0
M  V30 25 C -0.2829 2.8993 -5.7057 0
M  V30 26 O 0.1942 5.4469 -3.648 0
M  V30 27 O 1.4965 5.4391 -5.4636 0
M  V30 28 C -0.2378 1.4172 -6.0783 0
M  V30 29 C -1.2031 1.1069 -7.1888 0
M  V30 30 O -2.0179 1.8619 -7.6919 0
M  V30 31 O -1.0991 -0.1677 -7.6102 0
M  V30 32 H -0.6568 -3.9511 7.749 0
M  V30 33 H 2.7226 -4.6352 7.8489 0
M  V30 34 H 1.2185 -4.7282 8.7064 0
M  V30 35 H -2.8346 -2.9777 6.4025 0
M  V30 36 H -3.2813 -1.9477 4.1546 0
M  V30 37 H -1.746 -1.6992 1.8615 0
M  V30 38 H -0.1341 -2.3829 1.9135 0
M  V30 39 H -0.9246 0.4132 2.9386 0
M  V30 40 H 0.6899 -0.2415 3.0576 0
M  V30 41 H 2.0055 -0.7914 0.9634 0
M  V30 42 H -1.7689 1.2929 0.8181 0
M  V30 43 H 2.5181 -0.0179 -1.3218 0
M  V30 44 H -1.2735 2.0484 -1.4588 0
M  V30 45 H -0.0418 3.3099 -2.7068 0
M  V30 46 H 1.7727 2.9711 -4.9743 0
M  V30 47 H -1.2861 3.1536 -5.3372 0
M  V30 48 H -0.1361 3.4994 -6.6137 0
M  V30 49 H 1.4113 6.3911 -5.2452 0
M  V30 50 H 0.7694 1.1502 -6.4156 0
M  V30 51 H -0.5106 0.7969 -5.2188 0
M  V30 52 H -1.7715 -0.2448 -8.3183 0
M  V30 END ATOM
M  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 1 7 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 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 6 8
M  V30 32 1 10 11
M  V30 33 1 18 19
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 15 41
M  V30 44 1 16 42
M  V30 45 1 17 43
M  V30 46 1 18 44
M  V30 47 1 22 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 28 50
M  V30 53 1 28 51
M  V30 54 1 31 52
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>
446556

>  <SMILES>
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1

>  <DRUGBANK_ID>
DB00642

$$$$
DB00576
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.581 0.0829 -1.2454 0
M  V30 2 O 0.6068 -0.5625 -1.7583 0
M  V30 3 O -1.7067 0.4052 -2.0955 0
M  V30 4 N -1.2074 -0.7565 0.0829 0
M  V30 5 C -0.0535 1.5824 -0.4498 0
M  V30 6 C -1.0349 -2.1911 -0.0825 0
M  V30 7 C -0.8031 2.7515 -0.5861 0
M  V30 8 C 1.1289 1.5793 0.293 0
M  V30 9 S 0.3812 -3.0529 0.3245 0
M  V30 10 N -2.0558 -2.9354 -0.4329 0
M  V30 11 C -0.3669 3.922 0.0411 0
M  V30 12 C 1.5523 2.757 0.9143 0
M  V30 13 C -0.4692 -4.4819 -0.1147 0
M  V30 14 N -1.7197 -4.2749 -0.4748 0
M  V30 15 C 0.8178 3.9396 0.7839 0
M  V30 16 C 0.1936 -5.8083 -0.0604 0
M  V30 17 N 1.2222 5.0917 1.4318 0
M  V30 18 H -2.2152 -0.5861 0.0843 0
M  V30 19 H -1.7198 2.7673 -1.1708 0
M  V30 20 H 1.7213 0.6729 0.3933 0
M  V30 21 H -0.9606 4.8273 -0.0596 0
M  V30 22 H 2.468 2.7453 1.5001 0
M  V30 23 H 1.0639 -5.8364 -0.7235 0
M  V30 24 H -0.4976 -6.5952 -0.3788 0
M  V30 25 H 0.5202 -6.0391 0.9584 0
M  V30 26 H 2.1145 5.1257 1.9056 0
M  V30 27 H 0.7337 5.9633 1.2778 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 12 15
M  V30 18 2 13 14
M  V30 19 1 4 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 16 23
M  V30 25 1 16 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5328

>  <SMILES>
CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

>  <DRUGBANK_ID>
DB00576

$$$$
DB00839
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1617 -0.6401 2.8028 0
M  V30 2 O -3.3214 2.0E-4 3.3938 0
M  V30 3 O -1.9485 -2.06 2.9663 0
M  V30 4 N -2.254 -0.2691 1.1882 0
M  V30 5 C -0.7297 0.2447 3.361 0
M  V30 6 C -1.3074 -0.6207 0.2346 0
M  V30 7 C 0.5038 -0.4049 3.4309 0
M  V30 8 C -0.8585 1.5711 3.7831 0
M  V30 9 O -0.2733 -1.2076 0.5122 0
M  V30 10 N -1.6758 -0.2194 -1.0349 0
M  V30 11 C 1.6219 0.2867 3.8998 0
M  V30 12 C 0.263 2.2566 4.2541 0
M  V30 13 N -0.8278 -0.4493 -2.1359 0
M  V30 14 C 1.5083 1.6174 4.3248 0
M  V30 15 C -0.5973 0.7671 -2.9154 0
M  V30 16 C -1.2672 -1.619 -2.9034 0
M  V30 17 C 2.7197 2.3658 4.7987 0
M  V30 18 C 0.6554 0.7327 -3.8118 0
M  V30 19 C -0.5412 -1.8649 -4.2275 0
M  V30 20 C 1.5623 -0.4824 -3.6101 0
M  V30 21 C 0.983 -1.7959 -4.1474 0
M  V30 22 H -3.0721 0.2754 0.9573 0
M  V30 23 H 0.6054 -1.4393 3.1068 0
M  V30 24 H -1.8216 2.075 3.7545 0
M  V30 25 H -2.5685 0.2303 -1.1839 0
M  V30 26 H 2.5834 -0.2218 3.9317 0
M  V30 27 H 0.1598 3.2917 4.5736 0
M  V30 28 H -0.4593 1.6073 -2.2204 0
M  V30 29 H -1.4809 1.0238 -3.5142 0
M  V30 30 H -2.3411 -1.5434 -3.1216 0
M  V30 31 H -1.1386 -2.5093 -2.2743 0
M  V30 32 H 2.4447 3.128 5.5356 0
M  V30 33 H 3.4323 1.6894 5.2823 0
M  V30 34 H 3.2126 2.8535 3.9521 0
M  V30 35 H 0.3583 0.7988 -4.8657 0
M  V30 36 H 1.2451 1.6361 -3.6092 0
M  V30 37 H -0.825 -2.8581 -4.5982 0
M  V30 38 H -0.904 -1.1579 -4.9838 0
M  V30 39 H 2.5217 -0.3002 -4.1104 0
M  V30 40 H 1.8038 -0.5917 -2.5452 0
M  V30 41 H 1.3625 -2.6272 -3.5408 0
M  V30 42 H 1.3757 -1.9577 -5.1595 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 12 14
M  V30 22 1 20 21
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 12 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 19 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5503

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

>  <DRUGBANK_ID>
DB00839

$$$$
DB00426
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.1543 1.9705 1.1031 0
M  V30 2 C 2.4868 1.7398 0.1054 0
M  V30 3 O 1.1479 1.4924 0.0811 0
M  V30 4 C 3.0396 1.6756 -1.2855 0
M  V30 5 C 0.4629 1.5086 1.3431 0
M  V30 6 C 0.0086 0.0897 1.7334 0
M  V30 7 C 1.216 -0.8048 2.0626 0
M  V30 8 C -0.8423 -0.5987 0.6469 0
M  V30 9 O 1.9664 -0.2034 3.1248 0
M  V30 10 C -2.1177 0.1666 0.2917 0
M  V30 11 C 3.2325 -0.6863 3.2639 0
M  V30 12 N -2.9554 -0.5736 -0.6291 0
M  V30 13 O 3.7078 -1.6201 2.6331 0
M  V30 14 C 3.9615 0.0839 4.3213 0
M  V30 15 C -2.8292 -0.5967 -1.9893 0
M  V30 16 C -4.0238 -1.3625 -0.2977 0
M  V30 17 N -1.9179 0.0362 -2.7445 0
M  V30 18 C -3.8501 -1.4252 -2.4228 0
M  V30 19 N -4.5875 -1.8962 -1.3622 0
M  V30 20 C -2.0863 -0.2143 -4.0528 0
M  V30 21 C -3.9307 -1.6145 -3.7947 0
M  V30 22 N -3.0328 -0.9962 -4.6062 0
M  V30 23 N -1.213 0.3821 -4.9146 0
M  V30 24 H 2.8987 0.6715 -1.6933 0
M  V30 25 H 2.5465 2.4203 -1.9155 0
M  V30 26 H 4.1106 1.896 -1.2603 0
M  V30 27 H 1.0615 1.9664 2.139 0
M  V30 28 H -0.4085 2.1606 1.2206 0
M  V30 29 H -0.5939 0.1891 2.6463 0
M  V30 30 H 1.841 -0.9403 1.1714 0
M  V30 31 H 0.8716 -1.7883 2.4033 0
M  V30 32 H -0.2425 -0.7539 -0.2592 0
M  V30 33 H -1.1179 -1.6019 0.9995 0
M  V30 34 H -1.8935 1.1295 -0.1792 0
M  V30 35 H -2.7127 0.3667 1.1903 0
M  V30 36 H 3.9885 1.1439 4.0559 0
M  V30 37 H 3.4715 -0.0587 5.2876 0
M  V30 38 H 4.99 -0.2814 4.3914 0
M  V30 39 H -4.3459 -1.5148 0.7248 0
M  V30 40 H -4.6804 -2.2371 -4.2641 0
M  V30 41 H -1.3343 0.2039 -5.8961 0
M  V30 42 H -0.5002 0.9786 -4.5362 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 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 20 23
M  V30 23 1 18 19
M  V30 24 1 21 22
M  V30 25 1 4 24
M  V30 26 1 4 25
M  V30 27 1 4 26
M  V30 28 1 5 27
M  V30 29 1 5 28
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 8 33
M  V30 35 1 10 34
M  V30 36 1 10 35
M  V30 37 1 14 36
M  V30 38 1 14 37
M  V30 39 1 14 38
M  V30 40 1 16 39
M  V30 41 1 21 40
M  V30 42 1 23 41
M  V30 43 1 23 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3324

>  <SMILES>
CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O

>  <DRUGBANK_ID>
DB00426

$$$$
DB00819
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1892 -1.9365 1.768 0
M  V30 2 O -2.5725 -2.897 0.7588 0
M  V30 3 O -1.3786 -2.273 2.9158 0
M  V30 4 N -3.6221 -1.2682 2.3679 0
M  V30 5 C -1.3246 -0.6599 0.92 0
M  V30 6 S 0.1723 -1.009 0.193 0
M  V30 7 N -1.7429 0.5831 0.791 0
M  V30 8 C 0.2131 0.6229 -0.3021 0
M  V30 9 N -0.8327 1.3331 0.0702 0
M  V30 10 N 1.2395 1.1719 -1.0292 0
M  V30 11 C 2.3753 0.5308 -1.467 0
M  V30 12 O 2.6836 -0.6399 -1.2852 0
M  V30 13 C 3.2804 1.4591 -2.2375 0
M  V30 14 H -3.4327 -0.546 3.0628 0
M  V30 15 H -4.2341 -0.9615 1.612 0
M  V30 16 H 1.1074 2.1513 -1.2434 0
M  V30 17 H 2.7306 1.9174 -3.0646 0
M  V30 18 H 4.1258 0.8979 -2.6449 0
M  V30 19 H 3.6582 2.2407 -1.5723 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 2 8 9
M  V30 14 1 4 14
M  V30 15 1 4 15
M  V30 16 1 10 16
M  V30 17 1 13 17
M  V30 18 1 13 18
M  V30 19 1 13 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1986

>  <SMILES>
CC(=O)NC1=NN=C(S1)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00819

$$$$
DB00524
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.7176 5.3237 0.654 0
M  V30 2 C -1.302 3.7201 0.164 0
M  V30 3 C -1.7742 3.1103 -0.9995 0
M  V30 4 C -0.4444 3.0094 1.0181 0
M  V30 5 S -2.8328 3.9571 -2.1273 0
M  V30 6 C -1.3979 1.7949 -1.3007 0
M  V30 7 C -0.0426 1.7033 0.7206 0
M  V30 8 O -2.2592 5.2412 -2.4492 0
M  V30 9 O -3.2572 3.0373 -3.1579 0
M  V30 10 N -4.2137 4.2401 -1.2168 0
M  V30 11 C -0.5413 1.1011 -0.4373 0
M  V30 12 N 0.8142 1.0232 1.5658 0
M  V30 13 C -0.2086 -0.3208 -0.6951 0
M  V30 14 C 1.5416 -0.1258 1.0612 0 CFG=1
M  V30 15 O -0.7656 -0.8969 -1.6262 0
M  V30 16 N 0.6858 -0.9109 0.1886 0
M  V30 17 C 2.8172 0.3467 0.3587 0
M  V30 18 C 0.9456 -2.3014 0.1041 0
M  V30 19 C 0.4479 -3.1843 1.0796 0
M  V30 20 C 1.7175 -2.7854 -0.9594 0
M  V30 21 C 0.7803 -4.5448 0.9883 0
M  V30 22 C -0.4135 -2.7118 2.217 0
M  V30 23 C 2.0258 -4.142 -1.0427 0
M  V30 24 C 1.5637 -5.0195 -0.0653 0
M  V30 25 H -0.0794 3.4876 1.9248 0
M  V30 26 H -1.7738 1.2974 -2.1942 0
M  V30 27 H -5.0108 3.7649 -1.6424 0
M  V30 28 H -4.3489 5.2449 -1.0938 0
M  V30 29 H 1.1708 1.4754 2.3976 0
M  V30 30 H 1.8332 -0.7368 1.9235 0
M  V30 31 H 3.4314 -0.5036 0.0459 0
M  V30 32 H 2.5947 0.9392 -0.5357 0
M  V30 33 H 3.4212 0.9693 1.028 0
M  V30 34 H 2.0713 -2.1086 -1.7327 0
M  V30 35 H 0.4172 -5.2499 1.7331 0
M  V30 36 H -1.1757 -2.009 1.8652 0
M  V30 37 H 0.2008 -2.2283 2.9824 0
M  V30 38 H -0.9448 -3.5476 2.685 0
M  V30 39 H 2.6195 -4.5139 -1.8733 0
M  V30 40 H 1.8012 -6.0782 -0.1303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 18 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 2 21 24
M  V30 24 1 7 11
M  V30 25 1 14 16
M  V30 26 1 23 24
M  V30 27 1 4 25
M  V30 28 1 6 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 12 29
M  V30 32 1 14 30
M  V30 33 1 17 31
M  V30 34 1 17 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 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>
4170

>  <SMILES>
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00524

$$$$
DB00629
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.6463 0.0807 2.2635 0
M  V30 2 C 0.0692 1.3949 1.2953 0
M  V30 3 C -0.0925 1.3362 -0.0997 0
M  V30 4 C -0.1941 2.5874 1.9862 0
M  V30 5 C -0.5071 2.4954 -0.7797 0
M  V30 6 C 0.1615 0.1076 -0.8824 0
M  V30 7 C -0.6119 3.7265 1.3034 0
M  V30 8 Cl -0.7606 2.5483 -2.4924 0
M  V30 9 C -0.7653 3.6804 -0.0783 0
M  V30 10 N -7.0E-4 -1.0809 -0.3967 0
M  V30 11 N 0.2909 -2.0525 -1.3615 0
M  V30 12 C 0.37 -3.2429 -0.8512 0
M  V30 13 N 0.2217 -3.5413 0.4546 0
M  V30 14 N 0.6286 -4.33 -1.6001 0
M  V30 15 H -0.0656 2.634 3.0664 0
M  V30 16 H 0.4804 0.2303 -1.9327 0
M  V30 17 H -0.8136 4.647 1.8468 0
M  V30 18 H -1.0931 4.573 -0.6081 0
M  V30 19 H 0.014 -2.7358 1.0363 0
M  V30 20 H -0.0473 -4.4551 0.7724 0
M  V30 21 H 0.9295 -5.1939 -1.1821 0
M  V30 22 H 0.7787 -4.1888 -2.589 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 7 9
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 9 18
M  V30 19 1 13 19
M  V30 20 1 13 20
M  V30 21 1 14 21
M  V30 22 1 14 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3517

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

>  <DRUGBANK_ID>
DB00629

$$$$
DB00649
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 1.1103 -3.2544 -0.3964 0
M  V30 2 C 0.8105 -2.3871 0.4215 0
M  V30 3 N 0.4686 -1.0844 0.0896 0
M  V30 4 N 0.7883 -2.6852 1.7577 0
M  V30 5 C 0.0955 -0.1677 1.0556 0
M  V30 6 C 0.4779 -0.742 -1.3242 0 CFG=2
M  V30 7 C 0.4436 -1.8368 2.7692 0
M  V30 8 C 0.0642 -0.4651 2.3604 0
M  V30 9 O 0.8024 0.6517 -1.5139 0
M  V30 10 C -0.8827 -0.9035 -1.9066 0
M  V30 11 O 0.4418 -2.1891 3.9434 0
M  V30 12 C -0.3279 0.4933 3.4358 0
M  V30 13 C -0.1434 1.206 -2.465 0 CFG=1
M  V30 14 C -1.2377 0.2043 -2.5564 0
M  V30 15 C -0.5907 2.5759 -1.9481 0
M  V30 16 O 0.5346 3.4479 -1.8297 0
M  V30 17 H 1.0417 -3.6254 2.0164 0
M  V30 18 H -0.1749 0.8249 0.7091 0
M  V30 19 H 1.2107 -1.3443 -1.8725 0
M  V30 20 H -1.4641 -1.811 -1.8391 0
M  V30 21 H 0.4957 0.6353 4.143 0
M  V30 22 H -1.1983 0.1195 3.9849 0
M  V30 23 H -0.5891 1.4758 3.0286 0
M  V30 24 H 0.3792 1.3113 -3.4222 0
M  V30 25 H -2.1583 0.3449 -3.1037 0
M  V30 26 H -1.3128 3.0399 -2.6269 0
M  V30 27 H -1.0455 2.4986 -0.9549 0
M  V30 28 H 1.2345 2.9229 -1.395 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 7 8
M  V30 17 1 13 14
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 10 20
M  V30 22 1 12 21
M  V30 23 1 12 22
M  V30 24 1 12 23
M  V30 25 1 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
18283

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

>  <DRUGBANK_ID>
DB00649

$$$$
DB00550
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.8172 0.0789 -4.033 0
M  V30 2 C 1.6131 -0.2193 -2.4109 0
M  V30 3 N 2.5476 -0.8871 -1.6778 0
M  V30 4 N 0.4955 0.1945 -1.7441 0
M  V30 5 C 2.4344 -1.161 -0.3435 0
M  V30 6 C 0.274 -0.0251 -0.4011 0
M  V30 7 O 3.2934 -1.7644 0.2884 0
M  V30 8 C 1.1993 -0.6834 0.3129 0
M  V30 9 C -1.032 0.5187 0.1368 0
M  V30 10 C -1.3082 0.2906 1.6274 0
M  V30 11 C -2.6478 0.8831 2.04 0
M  V30 12 H 3.3866 -1.208 -2.1377 0
M  V30 13 H -0.2003 0.6924 -2.2919 0
M  V30 14 H 1.1134 -0.9019 1.3686 0
M  V30 15 H -1.8517 0.0717 -0.4413 0
M  V30 16 H -1.0591 1.5987 -0.0607 0
M  V30 17 H -1.3137 -0.7828 1.8506 0
M  V30 18 H -0.5179 0.7501 2.2327 0
M  V30 19 H -2.8263 0.7101 3.106 0
M  V30 20 H -2.6706 1.9632 1.8629 0
M  V30 21 H -3.469 0.4251 1.4795 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 9 10
M  V30 10 1 10 11
M  V30 11 2 6 8
M  V30 12 1 3 12
M  V30 13 1 4 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 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657298

>  <SMILES>
CCCC1=CC(=O)NC(=S)N1

>  <DRUGBANK_ID>
DB00550

$$$$
DB00562
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.7307 3.7307 -0.4234 0
M  V30 2 C 2.0175 3.5594 -0.5594 0
M  V30 3 C 1.158 4.5857 -0.9591 0
M  V30 4 C 1.4904 2.2922 -0.2546 0
M  V30 5 S 1.7529 6.2046 -1.3347 0
M  V30 6 C -0.2184 4.3451 -1.0506 0
M  V30 7 C 0.1176 2.0352 -0.3443 0
M  V30 8 O 0.6556 6.9956 -1.8436 0
M  V30 9 O 2.588 6.6689 -0.2546 0
M  V30 10 N 2.7441 5.9466 -2.663 0
M  V30 11 C -0.7112 3.0726 -0.7432 0
M  V30 12 N -0.3949 0.7805 -0.0375 0
M  V30 13 S -2.4429 2.7575 -0.8646 0
M  V30 14 C -1.7276 0.4506 -0.0993 0
M  V30 15 O -3.0582 3.6184 0.126 0
M  V30 16 O -2.7584 2.9036 -2.2719 0
M  V30 17 N -2.7046 1.2221 -0.4393 0
M  V30 18 C -2.137 -0.9776 0.2847 0
M  V30 19 S -0.6998 -2.0556 0.5772 0
M  V30 20 C -1.5987 -3.5907 0.9643 0
M  V30 21 C -0.6479 -4.7164 1.2775 0
M  V30 22 C -0.1614 -5.5441 0.2549 0
M  V30 23 C -0.2151 -4.9393 2.5931 0
M  V30 24 C 0.727 -6.5808 0.5449 0
M  V30 25 C 0.6733 -5.9767 2.8805 0
M  V30 26 C 1.1424 -6.7978 1.8571 0
M  V30 27 H 2.1678 1.4979 0.0556 0
M  V30 28 H -0.9096 5.1307 -1.3553 0
M  V30 29 H 3.7109 6.1744 -2.4245 0
M  V30 30 H 2.3872 6.4649 -3.4672 0
M  V30 31 H 0.2522 0.0427 0.2377 0
M  V30 32 H -2.7437 -0.9227 1.1944 0
M  V30 33 H -2.7447 -1.3913 -0.5265 0
M  V30 34 H -2.2313 -3.8658 0.113 0
M  V30 35 H -2.2622 -3.4174 1.8191 0
M  V30 36 H -0.4693 -5.3836 -0.7759 0
M  V30 37 H -0.5654 -4.3032 3.4031 0
M  V30 38 H 1.0977 -7.2176 -0.2539 0
M  V30 39 H 1.0022 -6.1425 3.9032 0
M  V30 40 H 1.8354 -7.6043 2.0817 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 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 7 11
M  V30 27 2 14 17
M  V30 28 1 25 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 10 29
M  V30 32 1 10 30
M  V30 33 1 12 31
M  V30 34 1 18 32
M  V30 35 1 18 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 38 1 22 36
M  V30 39 1 23 37
M  V30 40 1 24 38
M  V30 41 1 25 39
M  V30 42 1 26 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2343

>  <SMILES>
NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O

>  <DRUGBANK_ID>
DB00562

$$$$
DB00173
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 N -1.5727 -1.1007 -0.7075 0
M  V30 2 C -1.0468 0.1237 -0.5373 0
M  V30 3 C -0.8769 -2.1691 -0.2623 0
M  V30 4 N -1.7541 1.206 -0.9894 0
M  V30 5 C 0.1802 0.1981 0.0874 0
M  V30 6 N 0.3129 -2.1854 0.3507 0
M  V30 7 N 1.0261 1.2121 0.4392 0
M  V30 8 C 0.8217 -0.9518 0.5113 0
M  V30 9 C 2.1165 0.6514 1.0457 0
M  V30 10 N 2.0213 -0.6579 1.1039 0
M  V30 11 H -1.3429 -3.1365 -0.4225 0
M  V30 12 H -2.6411 0.9979 -1.4283 0
M  V30 13 H -1.441 2.1557 -0.9061 0
M  V30 14 H 0.8748 2.1972 0.2809 0
M  V30 15 H 2.9414 1.2427 1.4213 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 5 7
M  V30 7 2 5 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 4 12
M  V30 14 1 4 13
M  V30 15 1 7 14
M  V30 16 1 9 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
190

>  <SMILES>
NC1=C2NC=NC2=NC=N1

>  <DRUGBANK_ID>
DB00173

$$$$
DB00659
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 -2.6285 -0.1591 -1.9908 0
M  V30 2 O -2.867 1.2627 -1.9375 0
M  V30 3 O -2.0257 -0.8075 -3.1334 0
M  V30 4 O -4.0406 -0.908 -1.7646 0
M  V30 5 C -1.8199 -0.7079 -0.4956 0
M  V30 6 C -0.3979 -0.173 -0.4166 0
M  V30 7 C 0.3286 -0.7323 0.8002 0
M  V30 8 N 1.6676 -0.1949 0.9065 0
M  V30 9 C 1.9205 0.9886 1.5631 0
M  V30 10 O 1.0503 1.6736 2.089 0
M  V30 11 C 3.3692 1.393 1.5491 0
M  V30 12 H -4.2648 -1.3851 -2.5924 0
M  V30 13 H -1.826 -1.8025 -0.5103 0
M  V30 14 H -2.4183 -0.3543 0.3499 0
M  V30 15 H -0.4169 0.9231 -0.3771 0
M  V30 16 H 0.1571 -0.4348 -1.3261 0
M  V30 17 H -0.2242 -0.5039 1.7184 0
M  V30 18 H 0.424 -1.8205 0.7234 0
M  V30 19 H 2.4331 -0.6948 0.4726 0
M  V30 20 H 4.0195 0.5154 1.6038 0
M  V30 21 H 3.5771 2.0326 2.4113 0
M  V30 22 H 3.58 1.9428 0.6281 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 2 9 10
M  V30 10 1 9 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 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 11 20
M  V30 20 1 11 21
M  V30 21 1 11 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
71158

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

>  <DRUGBANK_ID>
DB00659

$$$$
DB00432
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.935 1.5351 -1.5351 0
M  V30 2 C 3.7076 2.0789 -1.7268 0
M  V30 3 F 3.3712 1.7911 -3.0163 0
M  V30 4 F 3.8373 3.4273 -1.6697 0
M  V30 5 C 2.6964 1.5579 -0.7797 0
M  V30 6 C 2.9587 1.8127 0.6405 0
M  V30 7 C 1.5845 0.8878 -1.11 0
M  V30 8 O 3.9506 2.4144 1.0303 0
M  V30 9 N 2.0234 1.3305 1.5128 0
M  V30 10 N 0.6783 0.4317 -0.1679 0
M  V30 11 C 0.8807 0.6432 1.1904 0
M  V30 12 C -0.5119 -0.2869 -0.6199 0 CFG=2
M  V30 13 O 0.1308 0.2607 2.0864 0
M  V30 14 O -1.6881 0.3611 -0.1172 0
M  V30 15 C -0.5844 -1.7477 -0.2067 0
M  V30 16 C -2.6898 -0.6572 0.1169 0 CFG=1
M  V30 17 C -2.0715 -1.9987 -0.2935 0 CFG=1
M  V30 18 C -3.1252 -0.6007 1.5851 0
M  V30 19 O -2.3743 -2.2854 -1.6653 0
M  V30 20 O -2.1343 -1.1144 2.4661 0
M  V30 21 H 1.3537 0.6817 -2.1536 0
M  V30 22 H 2.1847 1.4957 2.495 0
M  V30 23 H -0.5767 -0.2186 -1.7138 0
M  V30 24 H -0.232 -1.9048 0.8164 0
M  V30 25 H 0.0146 -2.3798 -0.8698 0
M  V30 26 H -3.5478 -0.4023 -0.5152 0
M  V30 27 H -2.4039 -2.8513 0.3055 0
M  V30 28 H -3.3471 0.4274 1.8888 0
M  V30 29 H -4.0263 -1.2053 1.7268 0
M  V30 30 H -3.3137 -2.5393 -1.7094 0
M  V30 31 H -1.3669 -0.4976 2.4243 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 10 11
M  V30 21 1 16 17
M  V30 22 1 7 21
M  V30 23 1 9 22
M  V30 24 1 12 23
M  V30 25 1 15 24
M  V30 26 1 15 25
M  V30 27 1 16 26
M  V30 28 1 17 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 31 1 19 30
M  V30 32 1 20 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6256

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

>  <DRUGBANK_ID>
DB00432

$$$$
DB00205
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.4294 -3.4969 -4.1337 0
M  V30 2 C -0.9612 -2.3208 -2.9691 0
M  V30 3 C -1.9349 -1.6258 -2.2563 0
M  V30 4 C 0.39 -2.0665 -2.7469 0
M  V30 5 C -1.5531 -0.6702 -1.3107 0
M  V30 6 C 0.7702 -1.1103 -1.801 0
M  V30 7 C -0.1961 -0.4034 -1.0655 0
M  V30 8 C 0.2034 0.6066 -0.0761 0
M  V30 9 C 0.2081 1.9709 -0.3709 0
M  V30 10 C 0.6082 0.291 1.2196 0
M  V30 11 N 0.5506 2.9177 0.516 0
M  V30 12 N -0.2101 2.4565 -1.5996 0
M  V30 13 N 0.9683 1.2361 2.1197 0
M  V30 14 C 0.6349 -1.1228 1.7484 0
M  V30 15 C 0.9228 2.5088 1.7273 0
M  V30 16 C -0.6902 -1.5128 2.3857 0
M  V30 17 N 1.2808 3.4597 2.636 0
M  V30 18 H -2.9902 -1.8189 -2.431 0
M  V30 19 H 1.1509 -2.6063 -3.3044 0
M  V30 20 H -2.3231 -0.1272 -0.7639 0
M  V30 21 H 1.8299 -0.9189 -1.6385 0
M  V30 22 H -0.0219 1.9091 -2.4263 0
M  V30 23 H -0.1602 3.4644 -1.6718 0
M  V30 24 H 1.4273 -1.1994 2.5039 0
M  V30 25 H 0.9053 -1.8377 0.9652 0
M  V30 26 H -0.6325 -2.5307 2.784 0
M  V30 27 H -1.5105 -1.4792 1.6619 0
M  V30 28 H -0.9456 -0.8399 3.2116 0
M  V30 29 H 1.5457 3.1548 3.5554 0
M  V30 30 H 1.2314 4.4225 2.3553 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 6 7
M  V30 18 1 13 15
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 12 22
M  V30 24 1 12 23
M  V30 25 1 14 24
M  V30 26 1 14 25
M  V30 27 1 16 26
M  V30 28 1 16 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4993

>  <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1

>  <DRUGBANK_ID>
DB00205

$$$$
DB00599
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 -1.5022 -1.5813 4.1155 0
M  V30 2 C -0.7548 -0.818 2.8433 0
M  V30 3 N 0.3277 -1.3609 2.2339 0
M  V30 4 N -1.1952 0.379 2.383 0
M  V30 5 C 1.0131 -0.8294 1.1775 0
M  V30 6 C -0.649 1.1063 1.3622 0
M  V30 7 O 2.0008 -1.4197 0.7403 0
M  V30 8 C 0.4868 0.469 0.5717 0
M  V30 9 O -1.0952 2.2266 1.1186 0
M  V30 10 C -0.0082 0.1151 -0.8914 0 CFG=1
M  V30 11 C 1.6746 1.4761 0.5407 0
M  V30 12 C -1.2434 -0.8289 -0.8784 0
M  V30 13 C -0.2798 1.3425 -1.7769 0
M  V30 14 C 2.3101 1.7506 1.9041 0
M  V30 15 C -1.7018 -1.365 -2.2409 0
M  V30 16 C -0.6375 -2.1675 -2.9722 0
M  V30 17 H 0.6829 -2.2395 2.5907 0
M  V30 18 H -1.9764 0.8121 2.8604 0
M  V30 19 H 0.8136 -0.4292 -1.3756 0
M  V30 20 H 1.3449 2.4446 0.1468 0
M  V30 21 H 2.4571 1.1094 -0.1357 0
M  V30 22 H -2.0962 -0.3071 -0.4266 0
M  V30 23 H -1.0382 -1.6958 -0.2402 0
M  V30 24 H 0.5871 2.0057 -1.8333 0
M  V30 25 H -0.4906 1.0435 -2.8084 0
M  V30 26 H -1.1375 1.9199 -1.4204 0
M  V30 27 H 1.5792 2.1462 2.6158 0
M  V30 28 H 3.1067 2.4945 1.7978 0
M  V30 29 H 2.758 0.8494 2.3326 0
M  V30 30 H -2.57 -2.015 -2.0744 0
M  V30 31 H -2.0541 -0.5486 -2.88 0
M  V30 32 H -1.0636 -2.6237 -3.8715 0
M  V30 33 H 0.1965 -1.5342 -3.2879 0
M  V30 34 H -0.2451 -2.9694 -2.339 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3000715

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

>  <DRUGBANK_ID>
DB00599

$$$$
DB00226
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 0.3133 1.0186 0
M  V30 2 C 0.3969 1.3757 0.1359 0
M  V30 3 C -1.2496 -0.1807 0.5118 0 CFG=1
M  V30 4 O -0.6079 1.5635 -0.8693 0
M  V30 5 C 1.718 1.0111 -0.5478 0
M  V30 6 C 0.5443 2.6666 0.9529 0
M  V30 7 C -1.7825 0.9607 -0.3225 0
M  V30 8 C -1.0093 -1.4551 -0.3063 0
M  V30 9 C 2.8794 0.9358 0.441 0
M  V30 10 C 1.7069 2.5957 1.9415 0
M  V30 11 N -2.2959 -2.0718 -0.6329 0
M  V30 12 C 3.0135 2.2252 1.246 0
M  V30 13 C -2.2829 -3.1574 -1.3141 0
M  V30 14 N -1.2294 -3.8425 -1.7915 0
M  V30 15 N -3.447 -3.7459 -1.63 0
M  V30 16 H -1.9143 -0.4025 1.3539 0
M  V30 17 H 1.6243 0.0448 -1.0572 0
M  V30 18 H 1.9447 1.7471 -1.3299 0
M  V30 19 H -0.3792 2.8685 1.5094 0
M  V30 20 H 0.6857 3.518 0.2749 0
M  V30 21 H -2.4668 0.6618 -1.1209 0
M  V30 22 H -2.2822 1.7082 0.3039 0
M  V30 23 H -0.4459 -1.2201 -1.2173 0
M  V30 24 H -0.3955 -2.1424 0.2895 0
M  V30 25 H 2.7293 0.0911 1.1243 0
M  V30 26 H 3.8117 0.7428 -0.1016 0
M  V30 27 H 1.8198 3.5624 2.4453 0
M  V30 28 H 1.4849 1.8563 2.7206 0
M  V30 29 H 3.3136 3.0416 0.5776 0
M  V30 30 H 3.8093 2.114 1.991 0
M  V30 31 H -0.2877 -3.5197 -1.6268 0
M  V30 32 H -1.3395 -4.7439 -2.2261 0
M  V30 33 H -3.5238 -4.5126 -2.2754 0
M  V30 34 H -4.293 -3.2909 -1.3147 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 4 7
M  V30 16 1 10 12
M  V30 17 1 3 16
M  V30 18 1 5 17
M  V30 19 1 5 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 15 34
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>
38521

>  <SMILES>
NC(N)=NCC1COC2(CCCCC2)O1

>  <DRUGBANK_ID>
DB00226

$$$$
DB00634
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 -1.2069 -0.0804 -1.7705 0
M  V30 2 O -0.5412 -0.6497 -2.9195 0
M  V30 3 O -2.3153 0.8385 -1.9383 0
M  V30 4 N -1.8024 -1.2995 -0.8129 0
M  V30 5 C -0.0119 0.7127 -0.7281 0
M  V30 6 C -1.0795 -2.415 -0.3777 0
M  V30 7 C -0.4125 1.7436 0.1246 0
M  V30 8 C 1.3303 0.3394 -0.8012 0
M  V30 9 O 0.1121 -2.5765 -0.5925 0
M  V30 10 C -1.8962 -3.3994 0.4109 0
M  V30 11 C 0.5384 2.3846 0.9239 0
M  V30 12 C 2.2702 0.9863 0.0056 0
M  V30 13 C 1.8872 2.022 0.8631 0
M  V30 14 N 2.816 2.6323 1.6854 0
M  V30 15 H -2.7838 -1.1811 -0.5852 0
M  V30 16 H -1.4524 2.0573 0.1735 0
M  V30 17 H 1.6501 -0.4595 -1.4676 0
M  V30 18 H -2.2631 -2.9249 1.325 0
M  V30 19 H -1.278 -4.2603 0.6798 0
M  V30 20 H -2.7412 -3.7455 -0.1906 0
M  V30 21 H 0.2174 3.179 1.5931 0
M  V30 22 H 3.31 0.6733 -0.0451 0
M  V30 23 H 3.7992 2.4183 1.587 0
M  V30 24 H 2.5576 3.4345 2.243 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 2 11 13
M  V30 13 1 13 14
M  V30 14 1 12 13
M  V30 15 1 4 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 14 23
M  V30 24 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5320

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

>  <DRUGBANK_ID>
DB00634

$$$$
DB00217
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 2.6174 0.7692 -0.8462 0
M  V30 2 C 1.5843 1.1994 -0.2057 0
M  V30 3 C 3.7757 1.6312 -0.9987 0
M  V30 4 N 0.4984 0.3983 -0.0597 0
M  V30 5 N 1.4599 2.4296 0.3671 0
M  V30 6 C 0.4235 -0.9419 -0.5903 0
M  V30 7 C 0.3455 2.977 1.093 0
M  V30 8 C -0.9196 -1.5415 -0.2451 0
M  V30 9 C -1.1004 -2.2351 0.9604 0
M  V30 10 C -2.0172 -1.3679 -1.1008 0
M  V30 11 C -2.3491 -2.7629 1.2923 0
M  V30 12 C -3.265 -1.8965 -0.7668 0
M  V30 13 C -3.4298 -2.5952 0.428 0
M  V30 14 H 4.2104 1.8967 -0.0295 0
M  V30 15 H 4.5452 1.0977 -1.5654 0
M  V30 16 H 3.5304 2.5399 -1.5583 0
M  V30 17 H -0.3119 0.7252 0.4381 0
M  V30 18 H 2.2535 3.0478 0.2742 0
M  V30 19 H 0.553 -0.9345 -1.6794 0
M  V30 20 H 1.2224 -1.5677 -0.1743 0
M  V30 21 H 0.1292 2.3823 1.9858 0
M  V30 22 H -0.548 3.023 0.463 0
M  V30 23 H 0.5781 3.9958 1.4182 0
M  V30 24 H -0.2655 -2.365 1.6462 0
M  V30 25 H -1.9018 -0.8174 -2.0324 0
M  V30 26 H -2.4788 -3.3041 2.226 0
M  V30 27 H -4.1088 -1.7623 -1.4387 0
M  V30 28 H -4.4017 -3.0075 0.6868 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 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2368

>  <SMILES>
CN\C(NCC1=CC=CC=C1)=N/C

>  <DRUGBANK_ID>
DB00217

$$$$
DB00772
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6179 -0.8175 2.6998 0
M  V30 2 P 2.4776 -0.057 0.9075 0
M  V30 3 S 0.6655 0.906 0.4025 0
M  V30 4 O 2.7174 -1.12 -0.2964 0
M  V30 5 O 3.6165 1.0456 0.5402 0
M  V30 6 C -0.6023 -0.3928 0.6322 0 CFG=2
M  V30 7 C 3.9268 -1.8378 -0.4033 0
M  V30 8 C 4.8777 1.0406 1.1761 0
M  V30 9 C -0.2353 -1.631 -0.165 0
M  V30 10 C -1.9903 0.1006 0.2289 0
M  V30 11 O 0.1484 -2.6771 0.3418 0
M  V30 12 O -0.367 -1.4208 -1.505 0
M  V30 13 C -2.6241 0.9287 1.3145 0
M  V30 14 C 0.0127 -2.5374 -2.3183 0
M  V30 15 O -2.4107 0.7979 2.5109 0
M  V30 16 O -3.509 1.8085 0.7684 0
M  V30 17 C -0.1365 -2.1341 -3.772 0
M  V30 18 C -4.1792 2.639 1.725 0
M  V30 19 C -5.1077 3.5726 0.973 0
M  V30 20 H -0.5911 -0.6841 1.6882 0
M  V30 21 H 3.783 -2.6519 -1.1185 0
M  V30 22 H 4.2237 -2.2698 0.5545 0
M  V30 23 H 4.7156 -1.1833 -0.7815 0
M  V30 24 H 5.5618 1.6608 0.5909 0
M  V30 25 H 5.2932 0.0324 1.2369 0
M  V30 26 H 4.791 1.4731 2.1764 0
M  V30 27 H -1.9473 0.6802 -0.7016 0
M  V30 28 H -2.6649 -0.7466 0.0523 0
M  V30 29 H -0.6406 -3.3895 -2.1006 0
M  V30 30 H 1.0546 -2.8092 -2.1158 0
M  V30 31 H 0.1409 -2.9574 -4.4359 0
M  V30 32 H -1.1691 -1.8391 -3.9862 0
M  V30 33 H 0.4951 -1.2687 -3.9982 0
M  V30 34 H -3.4429 3.2237 2.2878 0
M  V30 35 H -4.76 2.0146 2.413 0
M  V30 36 H -5.6443 4.2292 1.6637 0
M  V30 37 H -4.544 4.189 0.265 0
M  V30 38 H -5.8371 3.0023 0.3883 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 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 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 16 18
M  V30 18 1 18 19
M  V30 19 1 6 20
M  V30 20 1 7 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 8 26
M  V30 26 1 10 27
M  V30 27 1 10 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 17 31
M  V30 31 1 17 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 37 1 19 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4004

>  <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

>  <DRUGBANK_ID>
DB00772

$$$$
DB00651
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1293 -1.1036 -3.4718 0
M  V30 2 C -1.5252 -0.9428 -2.4072 0
M  V30 3 N -2.0724 -0.1492 -1.3767 0
M  V30 4 N -0.2835 -1.5316 -2.1667 0
M  V30 5 C -1.4769 0.0985 -0.1382 0
M  V30 6 C -3.3603 0.4577 -1.6515 0
M  V30 7 C 0.3395 -1.32 -0.9609 0
M  V30 8 C 0.3497 -2.3593 -3.1773 0
M  V30 9 O -1.966 0.8003 0.7448 0
M  V30 10 C -0.2187 -0.5469 0.0114 0
M  V30 11 N 1.5397 -1.834 -0.5753 0
M  V30 12 N 0.6808 -0.5679 1.0411 0
M  V30 13 C 1.7204 -1.3704 0.6444 0
M  V30 14 C 0.5444 0.0589 2.3406 0
M  V30 15 C 0.9306 1.5431 2.3858 0 CFG=2
M  V30 16 O 0.1357 2.358 1.513 0
M  V30 17 C 2.4007 1.7901 2.0351 0
M  V30 18 O 2.7019 3.1715 2.2298 0
M  V30 19 H -4.0855 -0.3318 -1.8742 0
M  V30 20 H -3.2696 1.0986 -2.5347 0
M  V30 21 H -3.7308 1.0552 -0.815 0
M  V30 22 H 0.4988 -3.3654 -2.7728 0
M  V30 23 H 1.3183 -1.9228 -3.4409 0
M  V30 24 H -0.2574 -2.4337 -4.0831 0
M  V30 25 H 2.5752 -1.583 1.2747 0
M  V30 26 H -0.4992 -0.0719 2.6477 0
M  V30 27 H 1.1584 -0.5116 3.0476 0
M  V30 28 H 0.7435 1.921 3.3979 0
M  V30 29 H -0.7931 2.0427 1.5492 0
M  V30 30 H 3.0688 1.2015 2.6703 0
M  V30 31 H 2.6089 1.5614 0.9854 0
M  V30 32 H 1.9815 3.6552 1.777 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 7 10
M  V30 19 1 12 13
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 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 16 29
M  V30 31 1 17 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3182

>  <SMILES>
CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O

>  <DRUGBANK_ID>
DB00651

$$$$
DB00369
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 -0.8803 -2.9635 -2.0016 0
M  V30 2 O -0.3889 -3.7961 -0.8646 0
M  V30 3 O 0.0946 -3.104 -3.2735 0
M  V30 4 O -2.2278 -3.5806 -2.6234 0
M  V30 5 C -1.1866 -1.2113 -1.796 0
M  V30 6 O 0.0274 -0.5863 -1.3607 0
M  V30 7 C -0.0107 0.8437 -1.3964 0 CFG=2
M  V30 8 C 1.4418 1.3359 -1.4657 0
M  V30 9 C -0.8084 1.4781 -0.2285 0
M  V30 10 O 1.5142 2.7526 -1.5947 0
M  V30 11 N -0.3369 1.1308 1.1168 0
M  V30 12 C -0.9285 0.0571 1.7959 0
M  V30 13 C 0.6564 1.8843 1.7012 0
M  V30 14 O -1.8644 -0.5702 1.3034 0
M  V30 15 N -0.4553 -0.2652 3.0458 0
M  V30 16 C 1.1155 1.5967 2.9171 0
M  V30 17 C 0.4946 0.4348 3.5799 0
M  V30 18 N 0.9193 0.0584 4.8164 0
M  V30 19 H 0.4943 -3.9912 -3.3226 0
M  V30 20 H -2.2371 -4.5542 -2.5741 0
M  V30 21 H -1.9852 -1.054 -1.0704 0
M  V30 22 H -1.4964 -0.7936 -2.7597 0
M  V30 23 H -0.4958 1.165 -2.3283 0
M  V30 24 H 2.0081 1.0321 -0.5799 0
M  V30 25 H 1.9579 0.88 -2.3191 0
M  V30 26 H -1.8561 1.1679 -0.3145 0
M  V30 27 H -0.8127 2.5715 -0.3231 0
M  V30 28 H 1.3969 2.9602 -2.5388 0
M  V30 29 H 1.0541 2.721 1.1339 0
M  V30 30 H 1.8943 2.1587 3.4095 0
M  V30 31 H 0.4762 -0.7519 5.2317 0
M  V30 32 H 1.6624 0.5191 5.3189 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 9 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 2 15 17
M  V30 17 1 17 18
M  V30 18 1 16 17
M  V30 19 1 3 19
M  V30 20 1 4 20
M  V30 21 1 5 21
M  V30 22 1 5 22
M  V30 23 1 7 23
M  V30 24 1 8 24
M  V30 25 1 8 25
M  V30 26 1 9 26
M  V30 27 1 9 27
M  V30 28 1 10 28
M  V30 29 1 13 29
M  V30 30 1 16 30
M  V30 31 1 18 31
M  V30 32 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
60613

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

>  <DRUGBANK_ID>
DB00369

$$$$
DB00828
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 P 1.1507 0.904 0.2465 0
M  V30 2 O 2.1715 1.5468 1.1189 0
M  V30 3 O 0.2169 1.9357 -0.5319 0
M  V30 4 O 1.7846 0.0337 -0.9336 0
M  V30 5 C 0.1539 -0.187 1.237 0 CFG=1
M  V30 6 O -1.2446 0.086 1.4537 0
M  V30 7 C -0.9281 -1.0489 0.6419 0 CFG=1
M  V30 8 C -1.376 -0.9424 -0.7711 0
M  V30 9 H 0.6943 2.7157 -0.8643 0
M  V30 10 H 2.5336 0.4774 -1.3706 0
M  V30 11 H 0.6965 -0.6154 2.0704 0
M  V30 12 H -1.0792 -2.037 1.0565 0
M  V30 13 H -1.4703 0.093 -1.1085 0
M  V30 14 H -0.6729 -1.4597 -1.4307 0
M  V30 15 H -2.3564 -1.4158 -0.8867 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 6 7
M  V30 9 1 3 9
M  V30 10 1 4 10
M  V30 11 1 5 11
M  V30 12 1 7 12
M  V30 13 1 8 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446987

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

>  <DRUGBANK_ID>
DB00828

$$$$
DB00513
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 -1.226 0.4596 1.7628 0
M  V30 2 C -1.2797 1.1234 0.6806 0
M  V30 3 O -0.441 2.0241 0.381 0 CHG=-1
M  V30 4 C -2.149 0.5687 -0.4109 0
M  V30 5 C -1.2813 -0.1584 -1.4443 0
M  V30 6 C -0.2101 -1.1019 -0.8572 0
M  V30 7 C 1.1925 -0.4693 -0.7553 0
M  V30 8 C 1.8366 -0.5005 0.6322 0
M  V30 9 N 1.2563 0.4888 1.5365 0 CHG=1
M  V30 10 H -2.715 1.3762 -0.887 0
M  V30 11 H -2.8762 -0.1301 0.0189 0
M  V30 12 H -0.8178 0.5701 -2.1205 0
M  V30 13 H -1.9586 -0.7545 -2.0695 0
M  V30 14 H -0.1244 -1.9528 -1.5466 0
M  V30 15 H -0.5375 -1.5317 0.0955 0
M  V30 16 H 1.2032 0.5537 -1.1478 0
M  V30 17 H 1.852 -1.0414 -1.4217 0
M  V30 18 H 1.7489 -1.4805 1.1103 0
M  V30 19 H 2.8976 -0.2454 0.5483 0
M  V30 20 H 0.3082 0.1963 1.8942 0
M  V30 21 H 1.7922 0.7714 2.3534 0
M  V30 22 H 0.9439 1.3613 1.0371 0
M  V30 END ATOM
M  V30 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 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 9 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
517030

>  <SMILES>
NCCCCCC(O)=O

>  <DRUGBANK_ID>
DB00513

$$$$
DB00310
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.6474 0.9116 -1.3262 0
M  V30 2 C 3.1103 0.3015 -0.83 0
M  V30 3 C 2.2154 -0.3536 -1.6751 0
M  V30 4 C 2.7596 0.5012 0.5089 0
M  V30 5 S 2.5928 -0.646 -3.3739 0
M  V30 6 C 0.9829 -0.8149 -1.1775 0
M  V30 7 C 1.5323 0.0469 1.0024 0
M  V30 8 O 3.8738 -1.301 -3.4768 0
M  V30 9 O 1.4166 -1.1698 -4.0325 0
M  V30 10 N 2.7692 0.8998 -4.0046 0
M  V30 11 C 0.623 -0.6291 0.1706 0
M  V30 12 C -0.7204 -1.1089 0.6974 0 CFG=1
M  V30 13 O -1.2781 -2.1035 -0.1291 0
M  V30 14 N -0.6217 -1.71 1.9934 0
M  V30 15 C -1.7247 -0.014 0.915 0
M  V30 16 C -1.3982 -1.0825 2.9401 0
M  V30 17 C -2.1155 -0.0024 2.2552 0
M  V30 18 C -2.2721 0.8975 0.0262 0
M  V30 19 O -1.4786 -1.3614 4.1181 0
M  V30 20 C -3.0313 0.898 2.7639 0
M  V30 21 C -3.2029 1.8213 0.5161 0
M  V30 22 C -3.5779 1.8231 1.8733 0
M  V30 23 H 3.4414 1.0167 1.1832 0
M  V30 24 H 0.2915 -1.3307 -1.8455 0
M  V30 25 H 1.2938 0.229 2.0501 0
M  V30 26 H 2.0828 1.0516 -4.7442 0
M  V30 27 H 3.736 1.0433 -4.3012 0
M  V30 28 H -1.8316 -2.6293 0.4706 0
M  V30 29 H 5.0E-4 -2.4711 2.2214 0
M  V30 30 H -1.9921 0.8963 -1.0231 0
M  V30 31 H -3.3132 0.8798 3.8115 0
M  V30 32 H -3.647 2.5484 -0.1616 0
M  V30 33 H -4.3048 2.5509 2.2288 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 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 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 7 11
M  V30 23 1 16 17
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 18 30
M  V30 33 1 20 31
M  V30 34 1 21 32
M  V30 35 1 22 33
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>
2732

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12

>  <DRUGBANK_ID>
DB00310

$$$$
DB00125
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 3.4939 0.1517 2.4295 0
M  V30 2 C 2.5277 0.9002 2.4152 0
M  V30 3 O 1.9262 1.2538 3.5708 0
M  V30 4 C 1.8406 1.4941 1.1802 0 CFG=1
M  V30 5 N 2.8306 1.6502 0.0936 0
M  V30 6 C 0.6663 0.5899 0.7819 0
M  V30 7 C -0.2571 1.2265 -0.2648 0
M  V30 8 C -1.469 0.3475 -0.5781 0
M  V30 9 N -1.0096 -0.8675 -1.2421 0
M  V30 10 C -1.8841 -1.7406 -1.5809 0
M  V30 11 N -3.2182 -1.7089 -1.4154 0
M  V30 12 N -1.4826 -2.8672 -2.1901 0
M  V30 13 H 2.4714 0.8104 4.2539 0
M  V30 14 H 1.483 2.4959 1.4449 0
M  V30 15 H 3.3421 0.7685 0.003 0
M  V30 16 H 2.3534 1.7863 -0.7947 0
M  V30 17 H 0.0732 0.3537 1.6755 0
M  V30 18 H 1.05 -0.3705 0.4138 0
M  V30 19 H -0.6139 2.1931 0.1109 0
M  V30 20 H 0.2927 1.4218 -1.1922 0
M  V30 21 H -2.1434 0.9069 -1.2376 0
M  V30 22 H -2.0042 0.1119 0.3495 0
M  V30 23 H -3.6623 -0.9159 -0.978 0
M  V30 24 H -3.8158 -2.4 -1.8386 0
M  V30 25 H -2.079 -3.6643 -2.3293 0
M  V30 26 H -0.4887 -2.9733 -2.3427 0
M  V30 END ATOM
M  V30 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 8 21
M  V30 21 1 8 22
M  V30 22 1 11 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 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>
6322

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

>  <DRUGBANK_ID>
DB00125

$$$$
DB00306
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 3.6114 -0.8626 1.8044 0
M  V30 2 C 2.5778 -0.7259 1.1592 0
M  V30 3 N 1.5858 -1.6523 1.1939 0
M  V30 4 N 2.3896 0.3319 0.3289 0
M  V30 5 C 0.423 -1.6149 0.4758 0
M  V30 6 C 1.3024 0.5408 -0.4723 0
M  V30 7 O -0.2916 -2.6152 0.4357 0
M  V30 8 C 0.0483 -0.2689 -0.1511 0
M  V30 9 O 1.3543 1.3996 -1.3517 0
M  V30 10 C -0.7829 0.5275 0.9423 0 CFG=1
M  V30 11 C -0.7658 -0.5202 -1.4487 0
M  V30 12 C -1.0622 2.0155 0.5912 0
M  V30 13 C -2.1337 -0.1394 1.271 0
M  V30 14 C 0.0136 -1.1747 -2.5665 0
M  V30 15 C -0.0976 2.98 1.2731 0
M  V30 16 C -0.1239 -2.4566 -2.9271 0
M  V30 17 H 1.7768 -2.5 1.7098 0
M  V30 18 H 3.178 0.9513 0.2025 0
M  V30 19 H -0.2086 0.5081 1.8799 0
M  V30 20 H -1.1588 0.4235 -1.8452 0
M  V30 21 H -1.6458 -1.1386 -1.2306 0
M  V30 22 H -2.0715 2.2989 0.9162 0
M  V30 23 H -1.0418 2.1843 -0.4894 0
M  V30 24 H -2.8232 -0.1011 0.4219 0
M  V30 25 H -2.6173 0.378 2.108 0
M  V30 26 H -2.0155 -1.1817 1.5769 0
M  V30 27 H 0.7016 -0.5423 -3.1269 0
M  V30 28 H -0.3536 4.0119 1.0113 0
M  V30 29 H 0.9389 2.8091 0.9757 0
M  V30 30 H -0.1604 2.8865 2.3623 0
M  V30 31 H -0.8056 -3.1255 -2.4081 0
M  V30 32 H 0.4483 -2.8684 -3.7528 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 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 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8275

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

>  <DRUGBANK_ID>
DB00306

$$$$
DB00501
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 1.2631 -1.7371 0.8682 0
M  V30 2 C 0.5233 -2.021 2.5111 0
M  V30 3 C -0.1015 -0.7991 0.1047 0
M  V30 4 C 0.2666 -0.7487 3.2444 0
M  V30 5 C 0.1305 -0.6049 -1.3954 0
M  V30 6 N -0.9863 -0.1682 3.2227 0
M  V30 7 C 1.1347 0.0202 4.0004 0
M  V30 8 N -0.9707 0.1445 -1.9847 0
M  V30 9 C -0.8842 0.9195 3.9496 0
M  V30 10 N 0.38 1.0791 4.4381 0
M  V30 11 C 2.5699 -0.137 4.3253 0
M  V30 12 C -1.0313 0.4399 -3.3076 0
M  V30 13 N -0.1251 0.0687 -4.134 0
M  V30 14 N -2.2042 1.1474 -3.6134 0
M  V30 15 C -0.2563 0.2582 -5.5664 0
M  V30 16 C -1.9806 2.2833 -4.2807 0
M  V30 17 N -1.843 3.292 -4.8321 0
M  V30 18 H -0.4048 -2.5895 2.3907 0
M  V30 19 H 1.2105 -2.6499 3.0866 0
M  V30 20 H -1.0424 -1.3372 0.2649 0
M  V30 21 H -0.1805 0.1807 0.5867 0
M  V30 22 H 1.067 -0.0594 -1.5624 0
M  V30 23 H 0.2081 -1.5807 -1.8898 0
M  V30 24 H -1.6675 0.5072 -1.3531 0
M  V30 25 H -1.6793 1.6235 4.1556 0
M  V30 26 H 0.6972 1.8441 5.0179 0
M  V30 27 H 2.794 -1.1742 4.5937 0
M  V30 28 H 3.1862 0.1363 3.4633 0
M  V30 29 H 2.8616 0.4973 5.1686 0
M  V30 30 H -2.9175 1.164 -2.8898 0
M  V30 31 H 0.1424 1.2303 -5.8708 0
M  V30 32 H 0.3339 -0.5089 -6.0779 0
M  V30 33 H -1.2859 0.1467 -5.9217 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 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 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 3 16 17
M  V30 17 1 9 10
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 5 22
M  V30 23 1 5 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2756

>  <SMILES>
CN\C(NCCSCC1=C(C)NC=N1)=N\C#N

>  <DRUGBANK_ID>
DB00501

$$$$
DB00418
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5483 -0.8613 0.8613 0
M  V30 2 C 3.392 -0.5775 0.5679 0
M  V30 3 N 2.3686 -1.4374 0.794 0
M  V30 4 N 3.075 0.6114 -0.0011 0
M  V30 5 C 1.0513 -1.2384 0.5003 0
M  V30 6 C 1.8329 1.0311 -0.3743 0
M  V30 7 O 0.2447 -2.1368 0.7396 0
M  V30 8 C 0.6525 0.1059 -0.0969 0
M  V30 9 O 1.704 2.1335 -0.9079 0
M  V30 10 C -0.3006 0.8786 0.9007 0 CFG=1
M  V30 11 C -0.0299 -0.1712 -1.4637 0
M  V30 12 C -1.7391 0.3137 1.0429 0
M  V30 13 C 0.3271 0.999 2.3046 0
M  V30 14 C 0.8738 -0.7888 -2.5062 0
M  V30 15 C -2.758 1.0386 0.1554 0
M  V30 16 C 0.8389 -2.0812 -2.8534 0
M  V30 17 C -4.154 0.4585 0.3266 0
M  V30 18 H 2.6107 -2.3301 1.2004 0
M  V30 19 H 3.8419 1.2441 -0.1814 0
M  V30 20 H -0.3964 1.9119 0.5375 0
M  V30 21 H -0.9005 -0.8252 -1.3292 0
M  V30 22 H -0.4132 0.7654 -1.8885 0
M  V30 23 H -2.0782 0.4242 2.0814 0
M  V30 24 H -1.7696 -0.7594 0.8356 0
M  V30 25 H -0.2778 1.659 2.9367 0
M  V30 26 H 1.3316 1.4303 2.2632 0
M  V30 27 H 0.3885 0.0278 2.806 0
M  V30 28 H 1.5653 -0.1235 -3.022 0
M  V30 29 H -2.7814 2.1033 0.4156 0
M  V30 30 H -2.4775 0.9715 -0.8987 0
M  V30 31 H 0.1545 -2.782 -2.3824 0
M  V30 32 H 1.496 -2.4691 -3.6261 0
M  V30 33 H -4.8671 0.9941 -0.3076 0
M  V30 34 H -4.1759 -0.5988 0.0445 0
M  V30 35 H -4.4912 0.5452 1.3644 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 6 8
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 17 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5193

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

>  <DRUGBANK_ID>
DB00418

$$$$
DB00241
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 0.3915 1.3319 -4.2356 0
M  V30 2 C 0.1193 0.9254 -3.1111 0
M  V30 3 N 0.61 -0.2494 -2.6406 0
M  V30 4 N -0.7174 1.6084 -2.2888 0
M  V30 5 C 0.3235 -0.8185 -1.433 0
M  V30 6 C -1.0916 1.2465 -1.026 0
M  V30 7 O 0.6752 -1.9762 -1.2109 0
M  V30 8 C -0.3649 0.0618 -0.3994 0
M  V30 9 O -1.9152 1.9312 -0.4189 0
M  V30 10 C -1.3768 -0.7703 0.4183 0
M  V30 11 C 0.755 0.7068 0.4826 0
M  V30 12 C -2.4698 -1.4037 -0.411 0
M  V30 13 C 1.505 -0.2243 1.4649 0
M  V30 14 C -3.7378 -0.975 -0.4316 0
M  V30 15 C 0.8962 -0.1793 2.8701 0
M  V30 16 C 2.9794 0.1863 1.5551 0
M  V30 17 H 1.1528 -0.8025 -3.289 0
M  V30 18 H -1.143 2.4433 -2.667 0
M  V30 19 H -1.8282 -0.1449 1.1998 0
M  V30 20 H -0.8714 -1.5924 0.9391 0
M  V30 21 H 0.3359 1.5498 1.0502 0
M  V30 22 H 1.4876 1.1648 -0.1982 0
M  V30 23 H -2.2012 -2.2827 -0.9961 0
M  V30 24 H 1.4789 -1.2588 1.1086 0
M  V30 25 H -4.0576 -0.1108 0.1449 0
M  V30 26 H -4.4888 -1.4814 -1.0304 0
M  V30 27 H -0.1513 -0.4886 2.8722 0
M  V30 28 H 0.948 0.83 3.293 0
M  V30 29 H 1.4368 -0.8516 3.5453 0
M  V30 30 H 3.4649 0.1051 0.5767 0
M  V30 31 H 3.0844 1.2198 1.903 0
M  V30 32 H 3.5234 -0.4629 2.2494 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 11 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2481

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

>  <DRUGBANK_ID>
DB00241

$$$$
DB00474
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.5368 1.4921 -2.1995 0
M  V30 2 C 2.5782 1.2956 -1.4555 0
M  V30 3 N 1.9529 0.0792 -1.3021 0
M  V30 4 N 2.0993 2.329 -0.7127 0
M  V30 5 C 0.9417 -0.1759 -0.3864 0
M  V30 6 C 2.4853 -1.0552 -2.0374 0
M  V30 7 C 1.034 2.3174 0.1327 0
M  V30 8 O 0.5884 -1.3314 -0.134 0
M  V30 9 C 0.2628 1.0241 0.2637 0 CFG=1
M  V30 10 O 0.7104 3.3534 0.7137 0
M  V30 11 C -1.131 1.2788 -0.4066 0 CFG=2
M  V30 12 C 0.0952 0.7352 1.7852 0
M  V30 13 C -2.0956 0.1804 -0.1737 0
M  V30 14 C -1.0569 1.5482 -1.9185 0
M  V30 15 C 1.395 0.6648 2.5546 0
M  V30 16 C -2.8676 -0.7191 0.0202 0
M  V30 17 C 1.9696 -0.4793 2.9451 0
M  V30 18 C -3.7874 -1.8372 0.2655 0
M  V30 19 C -3.0627 -3.0125 0.8996 0
M  V30 20 H 2.5889 3.2077 -0.8122 0
M  V30 21 H 1.6753 -1.7292 -2.3336 0
M  V30 22 H 3.1706 -1.5995 -1.3795 0
M  V30 23 H 3.0276 -0.7393 -2.9329 0
M  V30 24 H -1.5679 2.1805 0.0469 0
M  V30 25 H -0.5173 1.5183 2.2526 0
M  V30 26 H -0.4551 -0.2015 1.9425 0
M  V30 27 H -2.0535 1.7729 -2.3177 0
M  V30 28 H -0.4186 2.4068 -2.1466 0
M  V30 29 H -0.6801 0.6805 -2.4707 0
M  V30 30 H 1.8615 1.6102 2.8296 0
M  V30 31 H 1.5325 -1.4462 2.7084 0
M  V30 32 H 2.8933 -0.4746 3.5158 0
M  V30 33 H -4.2437 -2.1564 -0.6778 0
M  V30 34 H -4.6 -1.5117 0.9244 0
M  V30 35 H -2.2591 -3.3782 0.251 0
M  V30 36 H -3.7592 -3.838 1.0775 0
M  V30 37 H -2.6159 -2.7306 1.8594 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 3 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 7 9
M  V30 20 1 4 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 17 31
M  V30 32 1 17 32
M  V30 33 1 18 33
M  V30 34 1 18 34
M  V30 35 1 19 35
M  V30 36 1 19 36
M  V30 37 1 19 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9034

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

>  <DRUGBANK_ID>
DB00474

$$$$
DB00720
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 Cl 2.2046 0.459 0.459 0
M  V30 2 C 0.6595 -0.4372 0.2153 0
M  V30 3 Cl 0.9891 -2.1758 0.6009 0
M  V30 4 P 0.2062 -0.3618 -1.5309 0
M  V30 5 P -0.5545 0.1477 1.4174 0
M  V30 6 O -1.0338 -1.0549 -1.998 0
M  V30 7 O 0.1807 1.1791 -1.9924 0
M  V30 8 O 1.4668 -0.8712 -2.3982 0
M  V30 9 O -1.9202 -0.4611 1.4373 0
M  V30 10 O 0.1032 0.0421 2.8862 0
M  V30 11 O -0.6687 1.7482 1.3 0
M  V30 12 H -0.2259 1.3127 -2.8692 0
M  V30 13 H 1.2355 -1.0864 -3.3209 0
M  V30 14 H -0.5517 0.1107 3.6056 0
M  V30 15 H -1.4279 2.1178 1.7891 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
25419

>  <SMILES>
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O

>  <DRUGBANK_ID>
DB00720

$$$$
DB00463
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.1354 1.0181 -1.0181 0
M  V30 2 C -1.9983 0.6686 -0.7079 0
M  V30 3 N -1.6958 -0.0902 0.4003 0
M  V30 4 N -0.9598 1.0316 -1.5076 0
M  V30 5 C -0.4235 -0.522 0.7392 0
M  V30 6 C -2.7864 -0.5303 1.2543 0
M  V30 7 C 0.3592 0.7514 -1.3343 0
M  V30 8 O -0.2286 -1.2788 1.6951 0
M  V30 9 C 0.7426 -0.0011 -0.0836 0
M  V30 10 O 1.1805 1.1362 -2.1654 0
M  V30 11 C 1.5805 0.9518 0.8157 0
M  V30 12 C 1.6457 -1.2006 -0.4885 0
M  V30 13 C 0.8373 2.1909 1.3088 0
M  V30 14 C 0.9544 -2.2341 -1.3751 0
M  V30 15 H -1.2026 1.5632 -2.3321 0
M  V30 16 H -2.5379 -0.3195 2.2997 0
M  V30 17 H -3.7334 -0.0428 1.0095 0
M  V30 18 H -2.9015 -1.6132 1.1401 0
M  V30 19 H 1.9452 0.4052 1.6955 0
M  V30 20 H 2.4719 1.2878 0.2698 0
M  V30 21 H 2.5355 -0.8377 -1.0194 0
M  V30 22 H 2.0136 -1.7141 0.4092 0
M  V30 23 H -0.0293 1.9245 1.9209 0
M  V30 24 H 1.5037 2.8003 1.9282 0
M  V30 25 H 0.4975 2.8151 0.4771 0
M  V30 26 H 0.0892 -2.6795 -0.8751 0
M  V30 27 H 1.652 -3.0432 -1.615 0
M  V30 28 H 0.6192 -1.7946 -2.3193 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 7 9
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4099

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

>  <DRUGBANK_ID>
DB00463

$$$$
DB00131
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.9747 0.0812 -4.8811 0
M  V30 2 O -0.14 0.2701 -5.8477 0
M  V30 3 O 0.6681 -0.8305 -3.6044 0
M  V30 4 O 2.2776 -0.5945 -5.5029 0
M  V30 5 O 1.5651 1.4312 -4.2715 0
M  V30 6 C -0.411 -0.421 -2.7765 0
M  V30 7 C -0.4726 -1.3129 -1.5399 0 CFG=1
M  V30 8 O 0.6692 -1.066 -0.6925 0
M  V30 9 C -1.6956 -1.029 -0.6754 0 CFG=1
M  V30 10 C 0.2423 -1.1727 0.6911 0 CFG=2
M  V30 11 O -2.8752 -1.6966 -1.11 0
M  V30 12 C -1.2383 -1.5719 0.6687 0 CFG=2
M  V30 13 N 0.4915 0.097 1.3523 0
M  V30 14 O -1.3827 -3.0036 0.6692 0
M  V30 15 C 0.2796 0.3446 2.682 0
M  V30 16 C 0.9909 1.2466 0.7982 0
M  V30 17 N -0.1865 -0.5059 3.6098 0
M  V30 18 C 0.6357 1.6707 2.863 0
M  V30 19 N 1.0652 2.227 1.6753 0
M  V30 20 C -0.2697 0.0963 4.8138 0
M  V30 21 C 0.4987 2.1887 4.1621 0
M  V30 22 N 0.0367 1.3717 5.1368 0
M  V30 23 N 0.8118 3.4875 4.4906 0
M  V30 24 H 2.0605 -1.4181 -5.975 0
M  V30 25 H 1.8365 2.0448 -4.9771 0
M  V30 26 H -0.2546 0.6229 -2.4839 0
M  V30 27 H -1.3389 -0.4974 -3.3526 0
M  V30 28 H -0.433 -2.3652 -1.8486 0
M  V30 29 H -1.8923 0.047 -0.5952 0
M  V30 30 H 0.8739 -1.9228 1.1797 0
M  V30 31 H -3.1915 -1.2632 -1.9233 0
M  V30 32 H -1.8374 -1.1918 1.5006 0
M  V30 33 H -2.2561 -3.1721 0.2586 0
M  V30 34 H 1.285 1.3175 -0.2425 0
M  V30 35 H -0.6321 -0.5222 5.6303 0
M  V30 36 H 1.1763 4.1008 3.776 0
M  V30 37 H 0.7026 3.7777 5.4487 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 10 12
M  V30 24 1 18 19
M  V30 25 1 21 22
M  V30 26 1 4 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 20 35
M  V30 38 1 23 36
M  V30 39 1 23 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6083

>  <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

>  <DRUGBANK_ID>
DB00131

$$$$
DB00312
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5435 -0.7822 1.0169 0
M  V30 2 C 3.4034 -0.5625 0.6232 0
M  V30 3 N 2.4007 -1.4559 0.8122 0
M  V30 4 N 3.0867 0.577 -0.0399 0
M  V30 5 C 1.11 -1.3374 0.3871 0
M  V30 6 C 1.8603 0.9256 -0.5228 0
M  V30 7 O 0.3423 -2.2879 0.5308 0
M  V30 8 C 0.6889 -0.009 -0.2313 0
M  V30 9 O 1.7333 1.9803 -1.1449 0
M  V30 10 C -0.2648 0.7679 0.7645 0 CFG=1
M  V30 11 C -0.0101 -0.3025 -1.5888 0
M  V30 12 C -1.6878 0.1719 0.9366 0
M  V30 13 C 0.3701 0.937 2.1599 0
M  V30 14 C 0.8827 -0.9791 -2.6294 0
M  V30 15 C -2.7362 0.8642 0.0576 0
M  V30 16 C -4.1146 0.2501 0.2509 0
M  V30 17 H 2.6508 -2.3253 1.2626 0
M  V30 18 H 3.8427 1.2253 -0.2113 0
M  V30 19 H -0.3862 1.7896 0.3766 0
M  V30 20 H -0.3838 0.6322 -2.0248 0
M  V30 21 H -0.8788 -0.954 -1.4396 0
M  V30 22 H -2.0139 0.2854 1.9789 0
M  V30 23 H -1.6953 -0.9043 0.742 0
M  V30 24 H 1.3574 1.404 2.103 0
M  V30 25 H -0.2523 1.5878 2.7847 0
M  V30 26 H 0.4689 -0.0213 2.6795 0
M  V30 27 H 0.3109 -1.1598 -3.5456 0
M  V30 28 H 1.7408 -0.3549 -2.8948 0
M  V30 29 H 1.2538 -1.9452 -2.2749 0
M  V30 30 H -2.7833 1.9297 0.3113 0
M  V30 31 H -2.4673 0.7976 -0.9997 0
M  V30 32 H -4.8494 0.7633 -0.3771 0
M  V30 33 H -4.1133 -0.8093 -0.0241 0
M  V30 34 H -4.4402 0.3351 1.2925 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 6 8
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 10 19
M  V30 20 1 11 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 16 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4737

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

>  <DRUGBANK_ID>
DB00312

$$$$
DB00237
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7642 -1.0184 1.6455 0
M  V30 2 C 2.7478 -0.8739 0.9753 0
M  V30 3 N 1.7494 -1.7959 0.9834 0
M  V30 4 N 2.5903 0.1819 0.1342 0
M  V30 5 C 0.6171 -1.7558 0.218 0
M  V30 6 C 1.5294 0.385 -0.7038 0
M  V30 7 O -0.0733 -2.7656 0.0966 0
M  V30 8 C 0.2524 -0.395 -0.3816 0
M  V30 9 O 1.6206 1.204 -1.616 0
M  V30 10 C -0.5322 0.4186 0.7369 0 CFG=1
M  V30 11 C -0.5979 -0.5859 -1.6658 0
M  V30 12 C -0.8872 1.867 0.3042 0
M  V30 13 C -1.8051 -0.3025 1.2215 0
M  V30 14 C 0.0966 -1.3663 -2.783 0
M  V30 15 C -1.4557 2.7261 1.4292 0
M  V30 16 H 1.9284 -2.6494 1.4941 0
M  V30 17 H 3.3907 0.7878 0.0173 0
M  V30 18 H 0.1282 0.5012 1.6122 0
M  V30 19 H -0.8857 0.3879 -2.0782 0
M  V30 20 H -1.5294 -1.1129 -1.4287 0
M  V30 21 H -1.6089 1.8541 -0.52 0
M  V30 22 H 0.0071 2.3802 -0.0614 0
M  V30 23 H -1.6033 -1.3301 1.5339 0
M  V30 24 H -2.5775 -0.3227 0.4466 0
M  V30 25 H -2.2294 0.1972 2.0982 0
M  V30 26 H 1.0081 -0.8673 -3.1232 0
M  V30 27 H -0.5736 -1.4503 -3.6451 0
M  V30 28 H 0.3579 -2.381 -2.4703 0
M  V30 29 H -1.5504 3.7643 1.0939 0
M  V30 30 H -0.7999 2.7128 2.3053 0
M  V30 31 H -2.4519 2.3907 1.7314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 6 8
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 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>
2479

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

>  <DRUGBANK_ID>
DB00237

$$$$
DB00806
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9694 1.4176 0.9449 0
M  V30 2 C -1.9065 0.6429 -0.0144 0
M  V30 3 N -0.6862 0.4111 -0.6844 0
M  V30 4 N -3.0286 -0.0463 -0.476 0
M  V30 5 C -0.4968 -0.4904 -1.7383 0
M  V30 6 C 0.4857 1.1404 -0.2121 0
M  V30 7 C -2.8962 -0.921 -1.5268 0
M  V30 8 C -4.3232 0.1416 0.1533 0
M  V30 9 O 0.5865 -0.7114 -2.2712 0
M  V30 10 C -1.6964 -1.1412 -2.1311 0
M  V30 11 C 1.1959 0.3856 0.9159 0
M  V30 12 N -3.8913 -1.6657 -2.0839 0
M  V30 13 N -1.9556 -2.062 -3.105 0
M  V30 14 C 2.3971 1.1707 1.4413 0
M  V30 15 C -3.2937 -2.3486 -3.0403 0
M  V30 16 C -1.0073 -2.6293 -4.0296 0
M  V30 17 C 3.1001 0.4202 2.5662 0
M  V30 18 C 4.2986 1.199 3.0632 0
M  V30 19 O 5.4223 1.0081 2.599 0
M  V30 20 C 4.0513 2.2474 4.1157 0
M  V30 21 H 1.1806 1.2983 -1.0452 0
M  V30 22 H 0.18 2.133 0.139 0
M  V30 23 H -4.6593 -0.8133 0.5694 0
M  V30 24 H -4.282 0.8785 0.9595 0
M  V30 25 H -5.0402 0.4867 -0.5983 0
M  V30 26 H 1.5241 -0.5961 0.5531 0
M  V30 27 H 0.4932 0.1972 1.7369 0
M  V30 28 H 2.0668 2.1534 1.7994 0
M  V30 29 H 3.1049 1.3578 0.6243 0
M  V30 30 H -3.7773 -3.0542 -3.7043 0
M  V30 31 H -0.5689 -1.8202 -4.6189 0
M  V30 32 H -0.2376 -3.1553 -3.4594 0
M  V30 33 H -1.5196 -3.3316 -4.6921 0
M  V30 34 H 3.4502 -0.5593 2.2208 0
M  V30 35 H 2.4224 0.2379 3.4076 0
M  V30 36 H 5.0033 2.6855 4.4281 0
M  V30 37 H 3.414 3.0366 3.7104 0
M  V30 38 H 3.5765 1.7886 4.9866 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 2 7 10
M  V30 21 1 13 15
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4740

>  <SMILES>
CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C

>  <DRUGBANK_ID>
DB00806

$$$$
DB00395
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5393 -2.9304 0.3852 0
M  V30 2 C 0.3119 -2.0848 0.6102 0
M  V30 3 O 0.1488 -0.7482 0.4733 0
M  V30 4 N 1.5805 -2.3277 1.0383 0
M  V30 5 C -1.1571 -0.3453 0.0394 0
M  V30 6 C 2.1092 -3.6621 1.2443 0
M  V30 7 C -1.2143 1.1797 -0.2602 0 CFG=1
M  V30 8 C 3.1652 -3.6459 2.3444 0
M  V30 9 C 2.6876 -4.2107 -0.0572 0
M  V30 10 C -0.4078 1.5053 -1.5453 0
M  V30 11 C -2.7157 1.5465 -0.4719 0
M  V30 12 C -0.6385 1.9576 0.9398 0
M  V30 13 O 0.9417 1.0146 -1.5018 0
M  V30 14 C -3.0173 3.0175 -0.7817 0
M  V30 15 C 1.9125 1.9192 -1.2595 0
M  V30 16 C -4.5135 3.2484 -0.946 0
M  V30 17 O 1.7693 3.112 -1.0496 0
M  V30 18 N 3.1172 1.3077 -1.2823 0
M  V30 19 H 2.1658 -1.5121 1.1526 0
M  V30 20 H -1.8655 -0.5923 0.8408 0
M  V30 21 H -1.44 -0.908 -0.8596 0
M  V30 22 H 1.2841 -4.3124 1.5591 0
M  V30 23 H 3.5515 -4.6532 2.5312 0
M  V30 24 H 4.009 -2.9999 2.0772 0
M  V30 25 H 2.7427 -3.2655 3.281 0
M  V30 26 H 3.5032 -3.5787 -0.426 0
M  V30 27 H 1.922 -4.2493 -0.8398 0
M  V30 28 H 3.0768 -5.2243 0.0844 0
M  V30 29 H -0.4232 2.5787 -1.7655 0
M  V30 30 H -0.8786 1.0133 -2.4051 0
M  V30 31 H -3.2793 1.2634 0.4276 0
M  V30 32 H -3.1185 0.9306 -1.2876 0
M  V30 33 H -0.6075 3.0344 0.7444 0
M  V30 34 H 0.3841 1.6491 1.1797 0
M  V30 35 H -1.2471 1.7973 1.837 0
M  V30 36 H -2.6536 3.6629 0.024 0
M  V30 37 H -2.5175 3.327 -1.7048 0
M  V30 38 H -4.7119 4.3017 -1.168 0
M  V30 39 H -4.9156 2.6467 -1.7673 0
M  V30 40 H -5.054 2.9869 -0.0305 0
M  V30 41 H 3.9483 1.8569 -1.1269 0
M  V30 42 H 3.1712 0.3215 -1.4809 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 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 8 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 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 12 35
M  V30 35 1 14 36
M  V30 36 1 14 37
M  V30 37 1 16 38
M  V30 38 1 16 39
M  V30 39 1 16 40
M  V30 40 1 18 41
M  V30 41 1 18 42
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>
2576

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

>  <DRUGBANK_ID>
DB00395

$$$$
DB00201
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 -2.2864 -1.0244 1.9708 0
M  V30 2 C -1.3953 -0.6226 1.2163 0
M  V30 3 N -0.32 0.146 1.7098 0
M  V30 4 N -1.4036 -0.904 -0.1502 0
M  V30 5 C 0.7383 0.6505 0.9484 0
M  V30 6 C -0.3324 0.426 3.1324 0
M  V30 7 C -0.3847 -0.4299 -0.9403 0
M  V30 8 C -2.4743 -1.6887 -0.7374 0
M  V30 9 O 1.664 1.3178 1.4007 0
M  V30 10 C 0.6374 0.3096 -0.4274 0
M  V30 11 N -0.2528 -0.6192 -2.2828 0
M  V30 12 N 1.4387 0.592 -1.4962 0
M  V30 13 C 0.8622 0.0113 -2.5949 0
M  V30 14 C 2.6606 1.3555 -1.4797 0
M  V30 15 H -1.2538 0.9632 3.3809 0
M  V30 16 H -0.3301 -0.5215 3.6811 0
M  V30 17 H 0.5245 1.0239 3.452 0
M  V30 18 H -3.2115 -1.9963 0.0089 0
M  V30 19 H -2.9797 -1.0887 -1.5009 0
M  V30 20 H -2.0486 -2.5857 -1.1983 0
M  V30 21 H 1.2898 0.0766 -3.5877 0
M  V30 22 H 3.072 1.4069 -2.4911 0
M  V30 23 H 3.3732 0.8578 -0.8173 0
M  V30 24 H 2.4366 2.3635 -1.1217 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 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 13 21
M  V30 23 1 14 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>
2519

>  <SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

>  <DRUGBANK_ID>
DB00201

$$$$
DB00880
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 Cl -1.1215 0.1724 3.1945 0
M  V30 2 C -0.5677 0.2185 1.5591 0
M  V30 3 C 0.694 -0.218 1.1476 0
M  V30 4 C -1.4748 0.719 0.6078 0
M  V30 5 S 1.8854 -0.8344 2.2955 0
M  V30 6 C 1.046 -0.1533 -0.2061 0
M  V30 7 C -1.1395 0.7892 -0.7492 0
M  V30 8 O 3.0283 -1.3248 1.56 0
M  V30 9 O 2.0252 0.0998 3.3853 0
M  V30 10 N 1.1471 -2.2121 2.9051 0
M  V30 11 C 0.1215 0.3462 -1.1301 0
M  V30 12 N -2.0445 1.286 -1.685 0
M  V30 13 S 0.5636 0.4176 -2.8432 0
M  V30 14 C -1.752 1.3686 -3.0139 0
M  V30 15 O 1.6692 1.3528 -2.9093 0
M  V30 16 O 0.7341 -0.9648 -3.2451 0
M  V30 17 N -0.6906 1.0407 -3.6534 0
M  V30 18 H -2.4556 1.0555 0.9404 0
M  V30 19 H 2.0257 -0.4839 -0.5507 0
M  V30 20 H 0.9674 -2.0963 3.9042 0
M  V30 21 H 1.7125 -3.0334 2.6839 0
M  V30 22 H -2.9504 1.6015 -1.356 0
M  V30 23 H -2.5943 1.7914 -3.5883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 7 11
M  V30 18 2 14 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 12 22
M  V30 24 1 14 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2720

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1

>  <DRUGBANK_ID>
DB00880

$$$$
DB00277
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0268 0.0789 -2.4499 0
M  V30 2 C 0.5066 0.0058 -1.3326 0
M  V30 3 N -0.7776 -0.5579 -1.166 0
M  V30 4 N 1.1529 0.4716 -0.185 0
M  V30 5 C -1.4569 -0.6896 0.0475 0
M  V30 6 C -1.4305 -1.0348 -2.3689 0
M  V30 7 C 0.5232 0.3629 1.0307 0
M  V30 8 C 2.4747 1.0648 -0.2694 0
M  V30 9 O -2.5726 -1.1807 0.1831 0
M  V30 10 C -0.714 -0.1871 1.1443 0
M  V30 11 N 1.0083 0.7638 2.2384 0
M  V30 12 N -1.018 -0.1299 2.4726 0
M  V30 13 C 0.0551 0.4537 3.0953 0
M  V30 14 H -1.5337 -0.2014 -3.0715 0
M  V30 15 H -0.8012 -1.7999 -2.8352 0
M  V30 16 H -2.4183 -1.4582 -2.1714 0
M  V30 17 H 3.1681 0.4808 0.3438 0
M  V30 18 H 2.8481 1.0842 -1.2965 0
M  V30 19 H 2.4298 2.0922 0.1056 0
M  V30 20 H -1.8717 -0.4568 2.9069 0
M  V30 21 H 0.0823 0.6242 4.1638 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 7 10
M  V30 14 1 12 13
M  V30 15 1 6 14
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 8 17
M  V30 19 1 8 18
M  V30 20 1 8 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2153

>  <SMILES>
CN1C2=C(NC=N2)C(=O)N(C)C1=O

>  <DRUGBANK_ID>
DB00277

$$$$
DB00155
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 -1.2243 0.0764 1.6072 0
M  V30 2 C -2.2267 0.2788 0.9298 0
M  V30 3 N -2.2806 0.1404 -0.422 0
M  V30 4 N -3.39 0.6895 1.4759 0
M  V30 5 C -1.158 -0.3589 -1.1893 0
M  V30 6 C -0.0271 0.6686 -1.2854 0
M  V30 7 C 1.3758 0.0516 -1.2393 0
M  V30 8 C 1.7251 -0.7137 0.0385 0 CFG=2
M  V30 9 N 1.372 0.1014 1.2584 0 CHG=1
M  V30 10 C 3.2257 -1.1295 0.1182 0
M  V30 11 O 3.661 -0.9538 1.3029 0
M  V30 12 O 3.7705 -1.5341 -0.9314 0 CHG=-1
M  V30 13 H -3.1501 0.3282 -0.8993 0
M  V30 14 H -4.229 0.8449 0.9398 0
M  V30 15 H -3.4318 0.8141 2.4787 0
M  V30 16 H -1.528 -0.6067 -2.1899 0
M  V30 17 H -0.8366 -1.2918 -0.7186 0
M  V30 18 H -0.1104 1.4321 -0.5028 0
M  V30 19 H -0.1367 1.2157 -2.2308 0
M  V30 20 H 1.4928 -0.6186 -2.1005 0
M  V30 21 H 2.1072 0.8573 -1.3868 0
M  V30 22 H 1.1418 -1.636 0.1272 0
M  V30 23 H 0.3869 0.0167 1.5645 0
M  V30 24 H 1.66 1.0753 1.1655 0
M  V30 25 H 2.0175 -0.2901 1.9773 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 10 11
M  V30 11 1 10 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 9 25
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>
6992098

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

>  <DRUGBANK_ID>
DB00155

$$$$
DB00278
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.512 -1.1935 -1.1935 0
M  V30 2 O 0.2312 -1.8488 -1.352 0
M  V30 3 O 2.5165 -1.2435 -2.2352 0
M  V30 4 N 1.2471 0.4386 -0.8862 0
M  V30 5 C 2.2339 -1.7332 0.3422 0
M  V30 6 C -0.111 0.8524 -0.4492 0 CFG=2
M  V30 7 C 3.6264 -1.7893 0.5341 0
M  V30 8 C 1.3423 -2.1255 1.3568 0
M  V30 9 C -0.9256 1.0634 -1.7487 0
M  V30 10 C 0.0361 2.1795 0.3125 0
M  V30 11 N 4.5388 -1.4275 -0.442 0
M  V30 12 C 4.0955 -2.2225 1.7945 0
M  V30 13 C 1.8253 -2.5436 2.5916 0
M  V30 14 O -0.4571 1.829 -2.6033 0
M  V30 15 N -2.1264 0.3963 -1.9562 0
M  V30 16 C -1.2568 2.5687 1.0287 0
M  V30 17 C 5.9512 -1.2813 -0.1683 0
M  V30 18 C 3.1968 -2.5829 2.813 0
M  V30 19 C 5.5785 -2.279 2.0847 0
M  V30 20 C -2.789 -0.4967 -0.9829 0 CFG=1
M  V30 21 C -2.8952 0.7356 -3.1568 0
M  V30 22 C -1.1049 3.8708 1.8107 0
M  V30 23 C 6.437 -2.3424 0.8163 0 CFG=1
M  V30 24 C -3.7747 0.2825 -0.1051 0
M  V30 25 C -3.4856 -1.6942 -1.6424 0
M  V30 26 C -3.4928 -0.4914 -3.8339 0
M  V30 27 N -2.3652 4.1224 2.504 0
M  V30 28 C 6.4454 -3.7434 0.1957 0
M  V30 29 O -4.6402 1.0599 -0.4726 0
M  V30 30 O -3.5961 0.0396 1.2109 0
M  V30 31 C -4.3404 -1.3028 -2.8528 0 CFG=1
M  V30 32 C -2.4691 5.2032 3.1854 0
M  V30 33 C -4.919 -2.5428 -3.5313 0
M  V30 34 N -1.5585 6.1744 3.3743 0
M  V30 35 N -3.6182 5.4672 3.8278 0
M  V30 36 H 1.6339 1.0166 -1.6392 0
M  V30 37 H -0.5167 0.1118 0.2346 0
M  V30 38 H 0.2679 -2.1036 1.1907 0
M  V30 39 H 0.8385 2.0834 1.0558 0
M  V30 40 H 0.3381 2.9868 -0.3667 0
M  V30 41 H 4.2055 -1.2566 -1.3936 0
M  V30 42 H 1.1361 -2.8384 3.3786 0
M  V30 43 H -2.0715 2.6787 0.3036 0
M  V30 44 H -1.5472 1.7672 1.7184 0
M  V30 45 H 6.1293 -0.2815 0.2463 0
M  V30 46 H 6.5125 -1.3395 -1.1073 0
M  V30 47 H 3.5708 -2.9061 3.7821 0
M  V30 48 H 5.8384 -1.3748 2.6505 0
M  V30 49 H 5.8048 -3.14 2.7255 0
M  V30 50 H -2.039 -0.9165 -0.312 0
M  V30 51 H -3.6878 1.4303 -2.8568 0
M  V30 52 H -2.275 1.2688 -3.8845 0
M  V30 53 H -0.8719 4.6866 1.1161 0
M  V30 54 H -0.2854 3.7733 2.5325 0
M  V30 55 H 7.4738 -2.1113 1.0925 0
M  V30 56 H -4.1049 -2.2223 -0.9065 0
M  V30 57 H -2.7134 -2.4031 -1.9703 0
M  V30 58 H -4.1033 -0.1744 -4.6875 0
M  V30 59 H -2.6826 -1.116 -4.2317 0
M  V30 60 H 7.0824 -3.7645 -0.6946 0
M  V30 61 H 6.844 -4.4748 0.9068 0
M  V30 62 H 5.4455 -4.0762 -0.0993 0
M  V30 63 H -4.2197 0.6572 1.6524 0
M  V30 64 H -5.1807 -0.6839 -2.5141 0
M  V30 65 H -5.547 -2.261 -4.3829 0
M  V30 66 H -4.127 -3.2037 -3.8991 0
M  V30 67 H -5.5388 -3.1136 -2.8319 0
M  V30 68 H -0.6453 6.1128 2.9504 0
M  V30 69 H -1.7135 6.9193 4.0338 0
M  V30 70 H -3.8396 6.3728 4.2043 0
M  V30 71 H -4.3667 4.7972 3.7166 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 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 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 2 27 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 13 18
M  V30 36 1 19 23
M  V30 37 1 26 31
M  V30 38 1 4 36
M  V30 39 1 6 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 13 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 17 46
M  V30 49 1 18 47
M  V30 50 1 19 48
M  V30 51 1 19 49
M  V30 52 1 20 50
M  V30 53 1 21 51
M  V30 54 1 21 52
M  V30 55 1 22 53
M  V30 56 1 22 54
M  V30 57 1 23 55
M  V30 58 1 25 56
M  V30 59 1 25 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 28 60
M  V30 63 1 28 61
M  V30 64 1 28 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 33 65
M  V30 68 1 33 66
M  V30 69 1 33 67
M  V30 70 1 34 68
M  V30 71 1 34 69
M  V30 72 1 35 70
M  V30 73 1 35 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 20 23 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
92722

>  <SMILES>
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2

>  <DRUGBANK_ID>
DB00278

$$$$
DB00371
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 1.9229 -0.9226 2.6929 0
M  V30 2 C 2.2276 -1.2977 1.5732 0
M  V30 3 O 1.7817 -0.8027 0.3993 0
M  V30 4 N 3.0873 -2.3133 1.34 0
M  V30 5 C 0.8694 0.3092 0.468 0
M  V30 6 C -0.5689 -0.1199 0.0851 0
M  V30 7 C -1.4713 1.1346 -0.031 0
M  V30 8 C -0.5989 -0.9277 -1.2467 0
M  V30 9 C -1.1305 -1.041 1.1932 0
M  V30 10 O -1.6227 1.8009 1.2357 0
M  V30 11 C -0.0242 -0.2103 -2.4733 0
M  V30 12 C -0.9445 2.9574 1.398 0
M  V30 13 C -0.1024 -1.0918 -3.7121 0
M  V30 14 O -0.2016 3.485 0.5873 0
M  V30 15 N -1.1912 3.4636 2.6249 0
M  V30 16 H 3.5087 -2.7881 2.1233 0
M  V30 17 H 3.3041 -2.5795 0.3927 0
M  V30 18 H 1.2438 1.0591 -0.2377 0
M  V30 19 H 0.8934 0.7855 1.4551 0
M  V30 20 H -1.1056 1.8234 -0.8004 0
M  V30 21 H -2.4806 0.8379 -0.3408 0
M  V30 22 H -1.6378 -1.2112 -1.4645 0
M  V30 23 H -0.0552 -1.8723 -1.1112 0
M  V30 24 H -0.5795 -1.9861 1.2487 0
M  V30 25 H -1.0734 -0.5676 2.1795 0
M  V30 26 H -2.1815 -1.2869 1.0029 0
M  V30 27 H -0.5746 0.7148 -2.6708 0
M  V30 28 H 1.0233 0.0588 -2.3049 0
M  V30 29 H 0.3109 -0.5653 -4.5781 0
M  V30 30 H 0.4675 -2.0159 -3.5727 0
M  V30 31 H -1.1397 -1.3577 -3.9397 0
M  V30 32 H -0.7413 4.3222 2.9028 0
M  V30 33 H -1.7969 2.9686 3.2607 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 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 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 9 26
M  V30 26 1 11 27
M  V30 27 1 11 28
M  V30 28 1 13 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 15 32
M  V30 32 1 15 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4064

>  <SMILES>
CCCC(C)(COC(N)=O)COC(N)=O

>  <DRUGBANK_ID>
DB00371

$$$$
DB00359
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 -1.4566 0.4044 -1.6186 0
M  V30 2 O -0.873 -0.3866 -2.6813 0
M  V30 3 O -2.4753 1.3903 -1.9265 0
M  V30 4 N -2.1218 -0.5863 -0.4651 0
M  V30 5 C -0.1719 1.2688 -0.7501 0
M  V30 6 C -1.4807 -1.7903 -0.2065 0
M  V30 7 C -0.5172 2.238 0.194 0
M  V30 8 C 1.1678 1.0126 -1.0432 0
M  V30 9 N -0.1577 -1.8024 -0.0403 0
M  V30 10 N -2.3255 -2.7872 0.0766 0
M  V30 11 C 0.4914 2.9411 0.8583 0
M  V30 12 C 2.1666 1.7226 -0.3711 0
M  V30 13 C 0.3664 -2.9744 0.36 0
M  V30 14 C -1.7489 -3.9364 0.4749 0
M  V30 15 C 1.8389 2.7012 0.5724 0
M  V30 16 C -0.3909 -4.0901 0.6307 0
M  V30 17 N 2.8325 3.3744 1.2594 0
M  V30 18 H -3.1282 -0.6749 -0.5342 0
M  V30 19 H -1.5601 2.4494 0.4163 0
M  V30 20 H 1.4418 0.2593 -1.7778 0
M  V30 21 H 0.2146 3.6853 1.6004 0
M  V30 22 H 3.2076 1.5054 -0.5943 0
M  V30 23 H 1.4473 -2.9876 0.4664 0
M  V30 24 H -2.4339 -4.755 0.6771 0
M  V30 25 H 0.0509 -5.0223 0.9537 0
M  V30 26 H 3.8014 3.2571 0.9973 0
M  V30 27 H 2.5957 4.133 1.8837 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 12 15
M  V30 18 1 14 16
M  V30 19 1 4 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 16 25
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5215

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

>  <DRUGBANK_ID>
DB00359

$$$$
DB00414
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 0.7231 2.5731 -2.1707 0
M  V30 2 O 1.608 3.5089 -1.5161 0
M  V30 3 O 0.4799 2.6622 -3.5975 0
M  V30 4 N 1.2572 1.021 -1.9211 0
M  V30 5 C -0.8628 2.6056 -1.3704 0
M  V30 6 C 1.5408 0.4691 -0.6856 0
M  V30 7 C -0.9722 3.0875 -0.0646 0
M  V30 8 C -2.0025 2.2096 -2.0777 0
M  V30 9 O 1.3664 1.0522 0.3706 0
M  V30 10 N 2.0076 -0.8088 -0.786 0
M  V30 11 C -2.2271 3.1433 0.5472 0
M  V30 12 C -3.2581 2.2708 -1.4631 0
M  V30 13 C 2.329 -1.6085 0.3869 0
M  V30 14 C -3.3771 2.736 -0.1458 0
M  V30 15 C 1.0718 -2.306 0.9227 0
M  V30 16 C 3.4231 -2.6286 0.0522 0
M  V30 17 C -4.6952 2.8185 0.5533 0
M  V30 18 C 1.3911 -3.2079 2.1122 0
M  V30 19 C 3.7398 -3.5274 1.2446 0
M  V30 20 O -4.7464 3.1874 1.7248 0
M  V30 21 C -5.9451 2.4412 -0.1979 0
M  V30 22 C 2.4866 -4.2155 1.7776 0
M  V30 23 H 1.3682 0.4991 -2.7782 0
M  V30 24 H -0.0889 3.4079 0.4864 0
M  V30 25 H -1.9244 1.8614 -3.1056 0
M  V30 26 H 2.0906 -1.2297 -1.6972 0
M  V30 27 H -2.3024 3.5095 1.5705 0
M  V30 28 H -4.1259 1.9548 -2.0352 0
M  V30 29 H 2.7094 -0.9314 1.1632 0
M  V30 30 H 0.6106 -2.9043 0.1258 0
M  V30 31 H 0.3239 -1.5614 1.2214 0
M  V30 32 H 4.3342 -2.1078 -0.2666 0
M  V30 33 H 3.1084 -3.25 -0.7965 0
M  V30 34 H 0.4851 -3.7389 2.4256 0
M  V30 35 H 1.7097 -2.591 2.9617 0
M  V30 36 H 4.4782 -4.2819 0.9515 0
M  V30 37 H 4.1947 -2.9278 2.0427 0
M  V30 38 H -6.063 3.0737 -1.0815 0
M  V30 39 H -5.9157 1.3841 -0.474 0
M  V30 40 H -6.8143 2.6004 0.4481 0
M  V30 41 H 2.1133 -4.9244 1.0283 0
M  V30 42 H 2.7375 -4.798 2.6713 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 14
M  V30 23 1 19 22
M  V30 24 1 4 23
M  V30 25 1 7 24
M  V30 26 1 8 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 30 1 13 29
M  V30 31 1 15 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 21 38
M  V30 40 1 21 39
M  V30 41 1 21 40
M  V30 42 1 22 41
M  V30 43 1 22 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1989

>  <SMILES>
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

>  <DRUGBANK_ID>
DB00414

$$$$
DB00824
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 1.4168 -2.2835 0.236 0
M  V30 2 C 1.3251 -1.0607 0.1228 0
M  V30 3 N 0.235 -0.316 0.5723 0
M  V30 4 N 2.3563 -0.369 -0.4899 0
M  V30 5 C 0.2481 1.0502 0.3803 0
M  V30 6 C -0.8934 -0.976 1.2189 0
M  V30 7 C 2.4332 0.9864 -0.7159 0
M  V30 8 N -0.7157 1.938 0.7505 0
M  V30 9 C 1.2931 1.6738 -0.2334 0
M  V30 10 C -2.1038 -1.1501 0.2969 0
M  V30 11 O 3.3847 1.5209 -1.2715 0
M  V30 12 C -0.2547 3.1093 0.3567 0
M  V30 13 N 0.9703 2.9979 -0.2502 0
M  V30 14 C -1.8392 -2.0937 -0.8667 0
M  V30 15 H 3.1327 -0.9274 -0.807 0
M  V30 16 H -0.5796 -1.9556 1.5978 0
M  V30 17 H -1.1799 -0.3803 2.0945 0
M  V30 18 H -2.9362 -1.5502 0.888 0
M  V30 19 H -2.4295 -0.1799 -0.0951 0
M  V30 20 H -0.7543 4.0616 0.481 0
M  V30 21 H 1.5294 3.7486 -0.6355 0
M  V30 22 H -2.7555 -2.24 -1.4477 0
M  V30 23 H -1.078 -1.6911 -1.5418 0
M  V30 24 H -1.5044 -3.073 -0.5105 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 7 9
M  V30 15 1 12 13
M  V30 16 1 4 15
M  V30 17 1 6 16
M  V30 18 1 6 17
M  V30 19 1 10 18
M  V30 20 1 10 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 14 22
M  V30 24 1 14 23
M  V30 25 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1676

>  <SMILES>
CCCN1C2=C(NC=N2)C(=O)NC1=O

>  <DRUGBANK_ID>
DB00824

$$$$
DB00352
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 S -1.8393 2.2394 1.5992 0
M  V30 2 C -0.7915 1.3641 0.6339 0
M  V30 3 N 0.0744 1.8868 -0.3084 0
M  V30 4 C -0.7483 -0.0602 0.755 0
M  V30 5 C 0.8356 1.078 -0.9897 0
M  V30 6 N -1.42 -0.9556 1.5427 0
M  V30 7 C 0.0816 -0.8375 1.0E-4 0
M  V30 8 N 0.8978 -0.2841 -0.8951 0
M  V30 9 N 1.6798 1.5948 -1.9092 0
M  V30 10 C -0.9562 -2.2055 1.2154 0
M  V30 11 N -0.0354 -2.1589 0.2725 0
M  V30 12 H -2.1243 -0.7321 2.234 0
M  V30 13 H 1.518 -0.8372 -1.4625 0
M  V30 14 H 1.683 2.5999 -2.029 0
M  V30 15 H 2.3 1.0403 -2.4764 0
M  V30 16 H -1.3264 -3.1017 1.6963 0
M  V30 END ATOM
M  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>
2723601

>  <SMILES>
NC1=NC(=S)C2=C(N1)N=CN2

>  <DRUGBANK_ID>
DB00352

$$$$
DB00536
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 N -0.6331 -0.7035 1.2666 0
M  V30 2 C -0.1369 -0.1826 0.2073 0
M  V30 3 N 0.419 1.0304 0.1505 0
M  V30 4 N -0.1438 -0.8433 -0.9511 0
M  V30 5 H -0.5329 -0.0473 2.0418 0
M  V30 6 H 0.4775 1.6173 0.9689 0
M  V30 7 H 0.796 1.3955 -0.7094 0
M  V30 8 H 0.2315 -0.481 -1.8098 0
M  V30 9 H -0.5568 -1.7664 -0.9489 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3520

>  <SMILES>
NC(N)=N

>  <DRUGBANK_ID>
DB00536

$$$$
DB00710
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 P -2.1727 -2.5755 -3.3007 0
M  V30 2 O -3.5613 -2.1756 -2.9201 0
M  V30 3 O -1.8777 -4.0976 -2.9084 0
M  V30 4 O -2.0374 -2.6429 -4.9021 0
M  V30 5 C -0.7626 -1.5504 -2.7305 0
M  V30 6 P 0.8578 -2.3682 -2.8115 0
M  V30 7 O -0.712 -0.4279 -3.662 0
M  V30 8 C -1.1002 -1.004 -1.3318 0
M  V30 9 O 1.1908 -3.468 -1.8605 0
M  V30 10 O 1.0693 -2.8099 -4.3411 0
M  V30 11 O 1.9758 -1.2122 -2.7436 0
M  V30 12 C -0.0718 -0.0146 -0.7728 0
M  V30 13 N -0.4524 0.5018 0.5621 0
M  V30 14 C 0.7298 1.1121 1.2073 0
M  V30 15 C -1.5493 1.4725 0.454 0
M  V30 16 C 0.5109 1.4431 2.692 0
M  V30 17 C 1.8116 1.9234 3.3448 0
M  V30 18 C 1.6798 2.1722 4.849 0
M  V30 19 C 0.7478 3.3229 5.1961 0
M  V30 20 H -2.6563 -4.6788 -2.9973 0
M  V30 21 H -2.8523 -2.967 -5.33 0
M  V30 22 H -0.5472 -0.8345 -4.5394 0
M  V30 23 H -1.2074 -1.8478 -0.6391 0
M  V30 24 H -2.0781 -0.5161 -1.3956 0
M  V30 25 H 1.815 -3.428 -4.4558 0
M  V30 26 H 2.8748 -1.5615 -2.603 0
M  V30 27 H 0.8701 -0.5607 -0.6627 0
M  V30 28 H 0.108 0.8106 -1.4725 0
M  V30 29 H 1.0474 2.0121 0.6645 0
M  V30 30 H 1.5647 0.401 1.1589 0
M  V30 31 H -1.8807 1.8089 1.4411 0
M  V30 32 H -1.2631 2.3525 -0.1331 0
M  V30 33 H -2.4376 1.0292 -0.0047 0
M  V30 34 H 0.1451 0.5528 3.218 0
M  V30 35 H -0.2491 2.2232 2.7953 0
M  V30 36 H 2.1578 2.8385 2.8492 0
M  V30 37 H 2.5911 1.1668 3.192 0
M  V30 38 H 1.3353 1.26 5.3497 0
M  V30 39 H 2.6746 2.3978 5.2513 0
M  V30 40 H 0.7739 3.5149 6.2736 0
M  V30 41 H 1.0477 4.241 4.6814 0
M  V30 42 H -0.2877 3.0964 4.9264 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 3 20
M  V30 20 1 4 21
M  V30 21 1 7 22
M  V30 22 1 8 23
M  V30 23 1 8 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 12 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 15 33
M  V30 33 1 16 34
M  V30 34 1 16 35
M  V30 35 1 17 36
M  V30 36 1 17 37
M  V30 37 1 18 38
M  V30 38 1 18 39
M  V30 39 1 19 40
M  V30 40 1 19 41
M  V30 41 1 19 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
60852

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

>  <DRUGBANK_ID>
DB00710

$$$$
DB00214
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 -1.5148 2.8717 -0.0796 0
M  V30 2 O -2.661 3.5359 -0.6578 0
M  V30 3 O -0.7734 3.5038 0.9981 0
M  V30 4 N -1.9788 1.3913 0.5177 0
M  V30 5 C -0.3561 2.4818 -1.3399 0
M  V30 6 C -2.55 0.3872 -0.2425 0
M  V30 7 C 0.9509 2.0781 -1.0401 0
M  V30 8 C -0.7516 2.602 -2.6626 0
M  V30 9 O -2.8084 0.5098 -1.4272 0
M  V30 10 N -2.7692 -0.7474 0.4807 0
M  V30 11 N 1.3988 1.935 0.2875 0
M  V30 12 C 1.7889 1.7769 -2.1188 0
M  V30 13 N 0.0639 2.334 -3.7096 0
M  V30 14 C -3.3783 -1.9325 -0.1032 0
M  V30 15 C 2.2604 1.0014 0.8873 0
M  V30 16 C 1.3132 1.9239 -3.4131 0
M  V30 17 C -4.8997 -1.8465 -0.015 0
M  V30 18 C -2.8628 -3.1859 0.5964 0
M  V30 19 C 2.5341 -0.2512 0.3232 0
M  V30 20 C 2.9034 1.3437 2.0838 0
M  V30 21 C 3.4123 -1.1554 0.9414 0
M  V30 22 C 3.7916 0.4605 2.7007 0
M  V30 23 C 4.0493 -0.7829 2.1284 0
M  V30 24 C 3.7076 -2.48 0.3022 0
M  V30 25 H -1.6427 1.2141 1.4538 0
M  V30 26 H -1.7584 2.9086 -2.9378 0
M  V30 27 H -2.5914 -0.7334 1.4724 0
M  V30 28 H 1.041 2.6515 0.9254 0
M  V30 29 H 2.8169 1.4669 -1.9621 0
M  V30 30 H -3.0931 -1.9814 -1.1609 0
M  V30 31 H 1.9481 1.714 -4.2693 0
M  V30 32 H -5.3678 -2.7287 -0.4637 0
M  V30 33 H -5.233 -1.7742 1.0263 0
M  V30 34 H -5.2731 -0.9616 -0.5417 0
M  V30 35 H -3.1184 -3.1812 1.6619 0
M  V30 36 H -1.772 -3.2507 0.5195 0
M  V30 37 H -3.289 -4.0885 0.1467 0
M  V30 38 H 2.0406 -0.5493 -0.5984 0
M  V30 39 H 2.7286 2.3148 2.5414 0
M  V30 40 H 4.2889 0.7479 3.6234 0
M  V30 41 H 4.7505 -1.4584 2.6134 0
M  V30 42 H 4.531 -2.3757 -0.4107 0
M  V30 43 H 3.9842 -3.2254 1.0552 0
M  V30 44 H 2.8274 -2.863 -0.2248 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 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 13 16
M  V30 25 1 22 23
M  V30 26 1 4 25
M  V30 27 1 8 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 17 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 22 40
M  V30 42 1 23 41
M  V30 43 1 24 42
M  V30 44 1 24 43
M  V30 45 1 24 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
41781

>  <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1

>  <DRUGBANK_ID>
DB00214

$$$$
DB00672
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 Cl -2.1917 3.0857 -3.7362 0
M  V30 2 C -2.0848 1.6785 -2.7521 0
M  V30 3 C -2.8471 1.5914 -1.5859 0
M  V30 4 C -1.2403 0.6335 -3.1277 0
M  V30 5 C -2.7611 0.4523 -0.7822 0
M  V30 6 C -1.152 -0.5088 -2.3296 0
M  V30 7 C -1.9011 -0.588 -1.1512 0
M  V30 8 S -1.8164 -2.0523 -0.1484 0
M  V30 9 O -1.3133 -3.1478 -0.945 0
M  V30 10 O -3.0832 -2.1659 0.5474 0
M  V30 11 N -0.7111 -1.6566 1.0257 0
M  V30 12 C 0.6142 -1.3401 0.7913 0
M  V30 13 O 1.1103 -1.2937 -0.3211 0
M  V30 14 N 1.2874 -1.0569 1.9431 0
M  V30 15 C 2.6832 -0.6701 1.9504 0
M  V30 16 C 2.8651 0.8376 2.1129 0
M  V30 17 C 2.3902 1.6325 0.9051 0
M  V30 18 H -3.5123 2.4035 -1.3029 0
M  V30 19 H -0.6489 0.7009 -4.0374 0
M  V30 20 H -3.3674 0.3824 0.118 0
M  V30 21 H -0.4895 -1.3223 -2.6216 0
M  V30 22 H -1.1133 -1.6214 1.9512 0
M  V30 23 H 0.8088 -1.1383 2.8255 0
M  V30 24 H 3.1794 -1.0239 1.0403 0
M  V30 25 H 3.1425 -1.184 2.8016 0
M  V30 26 H 2.3313 1.1861 3.0051 0
M  V30 27 H 3.9294 1.0469 2.2713 0
M  V30 28 H 2.6135 2.6953 1.0433 0
M  V30 29 H 2.8917 1.2971 -0.008 0
M  V30 30 H 1.3097 1.5361 0.7623 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 6 7
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 11 22
M  V30 23 1 14 23
M  V30 24 1 15 24
M  V30 25 1 15 25
M  V30 26 1 16 26
M  V30 27 1 16 27
M  V30 28 1 17 28
M  V30 29 1 17 29
M  V30 30 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2727

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

>  <DRUGBANK_ID>
DB00672

$$$$
DB00232
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 Cl -1.795 0.1708 -3.8493 0
M  V30 2 C -0.918 0.4058 -2.3796 0
M  V30 3 C 0.3285 1.029 -2.3045 0
M  V30 4 C -1.5152 -0.0947 -1.2088 0
M  V30 5 S 1.1221 1.6973 -3.7319 0
M  V30 6 C 0.9724 1.148 -1.0676 0
M  V30 7 C -0.9021 0.0285 0.0454 0
M  V30 8 O 0.1957 2.5435 -4.4432 0
M  V30 9 O 2.4404 2.1571 -3.3585 0
M  V30 10 N 1.398 0.3428 -4.6832 0
M  V30 11 C 0.3494 0.6464 0.0806 0
M  V30 12 N -1.5073 -0.5412 1.1548 0
M  V30 13 S 1.1811 0.7675 1.6319 0
M  V30 14 C -0.9815 -0.3682 2.5053 0 CFG=2
M  V30 15 O 2.5787 0.4674 1.407 0
M  V30 16 O 0.7578 2.0156 2.2286 0
M  V30 17 N 0.4845 -0.515 2.494 0
M  V30 18 C -1.686 -1.3379 3.479 0
M  V30 19 C 0.9996 -1.8596 2.1672 0
M  V30 20 Cl -1.1632 -1.1215 5.1689 0
M  V30 21 H -2.4792 -0.5956 -1.2851 0
M  V30 22 H 1.9486 1.6258 -0.9864 0
M  V30 23 H 2.4011 0.2266 -4.8345 0
M  V30 24 H 0.8583 0.412 -5.5479 0
M  V30 25 H -2.489 -0.787 1.0744 0
M  V30 26 H -1.2432 0.6415 2.8489 0
M  V30 27 H -1.5238 -2.3855 3.2076 0
M  V30 28 H -2.7681 -1.1677 3.4576 0
M  V30 29 H 2.0933 -1.8713 2.1959 0
M  V30 30 H 0.6662 -2.2044 1.1852 0
M  V30 31 H 0.6785 -2.5841 2.9206 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 7 11
M  V30 21 1 14 17
M  V30 22 1 4 21
M  V30 23 1 6 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 18 27
M  V30 29 1 18 28
M  V30 30 1 19 29
M  V30 31 1 19 30
M  V30 32 1 19 31
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>
4121

>  <SMILES>
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

>  <DRUGBANK_ID>
DB00232

$$$$
DB00531
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.9897 4.1286 -1.9801 0
M  V30 2 C -1.2599 2.5026 -1.3008 0
M  V30 3 C -0.366 2.287 -0.0735 0
M  V30 4 N -0.4743 0.9552 0.5538 0
M  V30 5 P -0.0153 -0.3495 -0.3372 0 CFG=2
M  V30 6 C -1.7532 0.8547 1.2892 0
M  V30 7 O -1.0363 -0.819 -1.3258 0
M  V30 8 O 0.3519 -1.5013 0.7308 0
M  V30 9 N 1.4368 8.0E-4 -1.0088 0
M  V30 10 C -1.8296 -0.3131 2.2789 0
M  V30 11 C 1.0648 -2.6155 0.2213 0
M  V30 12 C 2.2123 -1.144 -1.4685 0
M  V30 13 Cl -3.3128 -0.1901 3.2655 0
M  V30 14 C 2.4034 -2.1613 -0.3459 0
M  V30 15 H -2.3209 2.4292 -1.0479 0
M  V30 16 H -1.0359 1.7852 -2.094 0
M  V30 17 H 0.6803 2.4514 -0.3572 0
M  V30 18 H -0.57 3.0641 0.675 0
M  V30 19 H -2.5843 0.7709 0.5784 0
M  V30 20 H -1.9088 1.779 1.8608 0
M  V30 21 H 1.3359 0.6435 -1.7856 0
M  V30 22 H -0.9784 -0.3104 2.966 0
M  V30 23 H -1.8794 -1.2754 1.7648 0
M  V30 24 H 1.2251 -3.3193 1.0437 0
M  V30 25 H 0.4581 -3.1197 -0.5384 0
M  V30 26 H 1.7075 -1.6151 -2.3197 0
M  V30 27 H 3.1911 -0.7997 -1.8181 0
M  V30 28 H 2.9992 -1.7025 0.453 0
M  V30 29 H 2.9611 -3.0262 -0.7206 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 14
M  V30 15 1 2 15
M  V30 16 1 2 16
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2907

>  <SMILES>
ClCCN(CCCl)P1(=O)NCCCO1

>  <DRUGBANK_ID>
DB00531

$$$$
DB00148
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 -0.3791 1.5933 -2.2008 0
M  V30 2 C 0.7352 1.0894 -1.8684 0
M  V30 3 O 1.5771 0.4291 -2.5299 0 CHG=-1
M  V30 4 C 1.0164 1.1957 -0.3556 0
M  V30 5 N 0.3319 0.0815 0.3509 0
M  V30 6 C -1.0208 0.0304 0.3331 0
M  V30 7 C 1.1766 -1.0968 0.5148 0
M  V30 8 N -1.9408 0.6683 -0.2586 0
M  V30 9 N -1.6625 -0.8976 1.1737 0 CHG=1
M  V30 10 H 0.6409 2.1535 0.0251 0
M  V30 11 H 2.0966 1.1874 -0.1696 0
M  V30 12 H 2.2107 -0.8211 0.7473 0
M  V30 13 H 1.1732 -1.6976 -0.4002 0
M  V30 14 H 0.8266 -1.7239 1.3411 0
M  V30 15 H -1.4992 1.294 -0.9844 0
M  V30 16 H -1.5681 -1.8207 0.7642 0
M  V30 17 H -2.6331 -0.5814 1.1003 0
M  V30 18 H -1.3016 -0.7971 2.1148 0
M  V30 END ATOM
M  V30 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 6 8
M  V30 8 1 6 9
M  V30 9 1 4 10
M  V30 10 1 4 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 9 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
59098743

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

>  <DRUGBANK_ID>
DB00148

$$$$
DB00399
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 P 2.3301 -0.3326 0.9981 0
M  V30 2 O 3.4722 0.2759 0.2474 0
M  V30 3 O 2.0922 0.4632 2.3694 0
M  V30 4 O 2.7164 -1.7889 1.5441 0
M  V30 5 C 0.7267 -0.4413 0.1473 0
M  V30 6 P -0.7279 -0.9391 1.0921 0
M  V30 7 O 0.9048 -1.4474 -0.9046 0
M  V30 8 C 0.5219 0.9218 -0.533 0
M  V30 9 O -1.8087 -1.5986 0.2968 0
M  V30 10 O -0.2683 -1.8951 2.2887 0
M  V30 11 O -1.28 0.3273 1.9033 0
M  V30 12 N -0.6477 1.0191 -1.3807 0
M  V30 13 C -0.7358 0.5816 -2.6719 0
M  V30 14 C -1.8233 1.6439 -1.0742 0
M  V30 15 N -1.9123 0.8532 -3.1892 0
M  V30 16 C -2.5986 1.5118 -2.2028 0
M  V30 17 H 2.9237 0.7157 2.8139 0
M  V30 18 H 3.6578 -1.8767 1.7802 0
M  V30 19 H 0.0264 -1.8528 -1.0713 0
M  V30 20 H 0.4497 1.7152 0.22 0
M  V30 21 H 1.3775 1.1632 -1.1758 0
M  V30 22 H -0.9957 -2.4115 2.6832 0
M  V30 23 H -2.1753 0.1858 2.267 0
M  V30 24 H 0.075 0.0756 -3.1815 0
M  V30 25 H -2.0135 2.1124 -0.1186 0
M  V30 26 H -3.6099 1.8636 -2.3611 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
68740

>  <SMILES>
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O

>  <DRUGBANK_ID>
DB00399

$$$$
DB00355
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9844 2.0517 4.1888 0
M  V30 2 O -2.0002 2.776 4.9201 0
M  V30 3 O 0.3872 2.1488 4.6815 0
M  V30 4 O -1.2825 0.6422 3.9152 0 CHG=-1
M  V30 5 N -0.9743 2.74 2.6796 0
M  V30 6 C 0.0819 2.6133 1.7761 0
M  V30 7 C -2.0221 2.6046 1.6403 0 CFG=2
M  V30 8 O 1.2773 2.5346 1.9642 0
M  V30 9 C -0.9218 2.386 0.566 0 CFG=2
M  V30 10 C -2.8424 3.8745 1.516 0
M  V30 11 N -0.8272 0.9892 0.0232 0
M  V30 12 C 0.2778 0.645 -0.7393 0
M  V30 13 O 0.9309 1.4301 -1.4093 0
M  V30 14 C 0.7505 -0.7977 -0.5459 0
M  V30 15 N 0.7094 -1.7143 -1.4673 0
M  V30 16 C 1.2613 -1.1612 0.7735 0
M  V30 17 O 0.2107 -1.1897 -2.6708 0
M  V30 18 N 0.8542 -0.4337 1.8842 0
M  V30 19 C 2.1345 -2.1937 1.072 0
M  V30 20 C 0.3838 -2.1162 -3.7522 0
M  V30 21 C 1.45 -0.8629 2.9581 0
M  V30 22 S 2.4898 -2.1896 2.7619 0
M  V30 23 C 1.8608 -2.4547 -4.0249 0
M  V30 24 C -0.1708 -1.4008 -4.9892 0
M  V30 25 C -0.4316 -3.386 -3.4803 0
M  V30 26 N 1.1103 -0.2539 4.2029 0 CHG=1
M  V30 27 O 2.8523 -1.9687 -3.5025 0
M  V30 28 O 2.0239 -3.3934 -4.9869 0
M  V30 29 H -2.6626 1.7287 1.801 0
M  V30 30 H -0.8663 3.1481 -0.2168 0
M  V30 31 H -3.4646 4.0234 2.4047 0
M  V30 32 H -3.5086 3.8146 0.6493 0
M  V30 33 H -2.2095 4.7601 1.3926 0
M  V30 34 H -1.2857 0.2417 0.5371 0
M  V30 35 H 2.5882 -2.9073 0.3962 0
M  V30 36 H 0.3984 -0.4863 -5.1946 0
M  V30 37 H -0.1285 -2.0308 -5.8839 0
M  V30 38 H -1.211 -1.0934 -4.8303 0
M  V30 39 H -1.456 -3.1366 -3.1815 0
M  V30 40 H 0.0065 -3.9694 -2.6625 0
M  V30 41 H -0.4755 -4.039 -4.3584 0
M  V30 42 H 0.0704 -0.2204 4.2712 0
M  V30 43 H 1.4816 -0.6665 5.0495 0
M  V30 44 H 1.3064 0.7712 4.2221 0
M  V30 45 H 2.9985 -3.4773 -5.0599 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 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 7 9
M  V30 29 1 21 22
M  V30 30 1 7 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 10 32
M  V30 34 1 10 33
M  V30 35 1 11 34
M  V30 36 1 19 35
M  V30 37 1 24 36
M  V30 38 1 24 37
M  V30 39 1 24 38
M  V30 40 1 25 39
M  V30 41 1 25 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 46 1 28 45
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>
9568617

>  <SMILES>
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O

>  <DRUGBANK_ID>
DB00355

$$$$
DB00114
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 P -0.7287 2.9173 -2.1063 0
M  V30 2 O 0.1666 3.0948 -3.282 0
M  V30 3 O -1.0002 1.4205 -1.61 0
M  V30 4 O -0.2876 3.6773 -0.7764 0
M  V30 5 O -2.2041 3.4944 -2.3118 0
M  V30 6 C 0.0464 0.4948 -1.8133 0
M  V30 7 C 0.0668 -0.4755 -0.6695 0
M  V30 8 C 0.6664 -0.2341 0.577 0
M  V30 9 C -0.572 -1.7 -0.8259 0
M  V30 10 C 0.6228 -1.2189 1.5773 0
M  V30 11 C 1.3557 1.0452 0.8967 0
M  V30 12 N -0.6219 -2.6665 0.1172 0
M  V30 13 O 1.2185 -0.9665 2.7845 0
M  V30 14 C -0.0274 -2.4237 1.307 0
M  V30 15 O 1.3937 2.0082 0.1355 0
M  V30 16 C -0.1183 -3.5326 2.3129 0
M  V30 17 H 0.5312 3.2651 -0.4091 0
M  V30 18 H -2.1664 4.4186 -2.6128 0
M  V30 19 H 1.0223 0.9747 -1.9397 0
M  V30 20 H -0.1483 -0.0283 -2.757 0
M  V30 21 H -1.0849 -1.9549 -1.7517 0
M  V30 22 H 1.8475 1.1122 1.8814 0
M  V30 23 H 1.0657 -1.7021 3.4014 0
M  V30 24 H -0.6504 -4.3949 1.8974 0
M  V30 25 H 0.8827 -3.8654 2.6041 0
M  V30 26 H -0.6642 -3.1972 3.2003 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 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 13 23
M  V30 24 1 16 24
M  V30 25 1 16 25
M  V30 26 1 16 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1051

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O

>  <DRUGBANK_ID>
DB00114

$$$$
DB00436
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.5023 2.3376 0.0834 0
M  V30 2 O 2.4317 2.5871 1.1628 0
M  V30 3 O 1.1084 3.3825 -0.834 0
M  V30 4 N 2.1359 1.0954 -0.8484 0
M  V30 5 C 0.0609 1.6028 0.7597 0
M  V30 6 C 2.2923 -0.1306 -0.0807 0 CFG=1
M  V30 7 C -0.0157 0.2126 0.7873 0
M  V30 8 C -0.9856 2.421 1.1936 0
M  V30 9 N 0.9995 -0.6124 0.3537 0
M  V30 10 C 3.0449 -1.206 -0.9048 0
M  V30 11 C -1.1902 -0.3517 1.3024 0
M  V30 12 C -2.1474 1.8336 1.7084 0
M  V30 13 C 2.3499 -1.9007 -2.0618 0
M  V30 14 C -2.2683 0.4336 1.7768 0
M  V30 15 S -3.4611 2.9113 2.2289 0
M  V30 16 C 2.8138 -3.1693 -2.4525 0
M  V30 17 C 1.3031 -1.3255 -2.7937 0
M  V30 18 C -3.4989 -0.2772 2.2963 0
M  V30 19 O -3.1069 4.2739 1.9096 0
M  V30 20 O -4.721 2.3329 1.8383 0
M  V30 21 N -3.3462 2.798 3.8948 0
M  V30 22 C 2.2304 -3.8507 -3.5227 0
M  V30 23 C 0.7189 -2.0083 -3.8643 0
M  V30 24 F -3.2377 -1.5776 2.6289 0
M  V30 25 F -4.0252 0.2641 3.4275 0
M  V30 26 F -4.4973 -0.3412 1.3784 0
M  V30 27 C 1.1801 -3.2705 -4.2271 0
M  V30 28 H 2.9916 1.415 -1.2979 0
M  V30 29 H 2.9205 0.0717 0.7967 0
M  V30 30 H -0.887 3.5039 1.1228 0
M  V30 31 H 0.8296 -1.6099 0.2806 0
M  V30 32 H 3.9744 -0.7704 -1.2951 0
M  V30 33 H 3.3402 -1.9896 -0.1922 0
M  V30 34 H -1.2766 -1.4392 1.3362 0
M  V30 35 H 3.6403 -3.6402 -1.9234 0
M  V30 36 H 0.9162 -0.3391 -2.5496 0
M  V30 37 H -4.172 2.3303 4.2766 0
M  V30 38 H -3.1643 3.7169 4.3011 0
M  V30 39 H 2.5993 -4.8323 -3.8086 0
M  V30 40 H -0.0961 -1.548 -4.4177 0
M  V30 41 H 0.7252 -3.7972 -5.0618 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 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 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 2 22 27
M  V30 27 1 7 9
M  V30 28 1 12 14
M  V30 29 1 23 27
M  V30 30 1 4 28
M  V30 31 1 6 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 10 33
M  V30 36 1 11 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 21 37
M  V30 40 1 21 38
M  V30 41 1 22 39
M  V30 42 1 23 40
M  V30 43 1 27 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>
2315

>  <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

>  <DRUGBANK_ID>
DB00436

$$$$
DB00606
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.8516 1.0096 4.2961 0
M  V30 2 C 0.5536 0.9254 3.1589 0
M  V30 3 C -0.7868 1.1361 3.4862 0
M  V30 4 C 0.9044 0.633 1.8294 0
M  V30 5 S -1.2978 1.4846 5.1382 0
M  V30 6 C -1.7672 1.0509 2.4911 0
M  V30 7 C -0.0561 0.5516 0.8127 0
M  V30 8 O -2.7076 1.8046 5.1313 0
M  V30 9 O -0.7478 0.4944 6.031 0
M  V30 10 N -0.5369 2.9418 5.4754 0
M  V30 11 C -1.3832 0.7711 1.1757 0
M  V30 12 N 0.3364 0.2413 -0.4722 0
M  V30 13 S -2.6082 0.6274 -0.0682 0
M  V30 14 C -0.5508 0.223 -1.6096 0 CFG=2
M  V30 15 O -3.7096 -0.1541 0.4469 0
M  V30 16 O -2.8152 1.9334 -0.6536 0
M  V30 17 N -1.8407 -0.3239 -1.2175 0
M  V30 18 C -0.0061 -0.6085 -2.7844 0 CFG=2
M  V30 19 C 0.2848 -2.1193 -2.556 0 CFG=2
M  V30 20 C 1.3367 -0.0997 -3.4031 0
M  V30 21 C 1.4274 -2.3177 -1.5866 0
M  V30 22 C 1.0507 -2.4296 -3.8531 0
M  V30 23 C 2.1519 -1.4037 -3.5648 0 CFG=2
M  V30 24 C 2.5437 -1.8754 -2.1849 0
M  V30 25 H 1.9519 0.4622 1.586 0
M  V30 26 H -2.8213 1.1938 2.7267 0
M  V30 27 H 0.1451 2.8112 6.2244 0
M  V30 28 H -1.2356 3.659 5.6749 0
M  V30 29 H 1.3224 0.0917 -0.6534 0
M  V30 30 H -0.6805 1.2476 -1.9816 0
M  V30 31 H -2.4808 -0.4694 -1.9952 0
M  V30 32 H -0.7616 -0.5479 -3.5842 0
M  V30 33 H -0.5849 -2.7553 -2.3854 0
M  V30 34 H 1.8516 0.6397 -2.7809 0
M  V30 35 H 1.1412 0.3555 -4.381 0
M  V30 36 H 1.3362 -2.7031 -0.5813 0
M  V30 37 H 0.48 -2.2079 -4.7622 0
M  V30 38 H 1.4174 -3.463 -3.9082 0
M  V30 39 H 2.9666 -1.3736 -4.2887 0
M  V30 40 H 3.5362 -1.8419 -1.761 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 7 11
M  V30 25 1 14 17
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 4 25
M  V30 29 1 6 26
M  V30 30 1 10 27
M  V30 31 1 10 28
M  V30 32 1 12 29
M  V30 33 1 14 30
M  V30 34 1 17 31
M  V30 35 1 18 32
M  V30 36 1 19 33
M  V30 37 1 20 34
M  V30 38 1 20 35
M  V30 39 1 21 36
M  V30 40 1 22 37
M  V30 41 1 22 38
M  V30 42 1 23 39
M  V30 43 1 24 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 14 18 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2910

>  <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2

>  <DRUGBANK_ID>
DB00606

$$$$
DB00282
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 1.8179 0.0 0.4129 0
M  V30 2 O 2.0497 0.8406 1.6276 0
M  V30 3 O 1.7641 -1.5353 0.934 0
M  V30 4 O 3.0795 -0.1208 -0.5616 0
M  V30 5 C 0.2983 0.2153 -0.5426 0 CFG=1
M  V30 6 P 0.2684 1.6817 -1.7079 0 CFG=2
M  V30 7 O 0.1086 -0.9627 -1.3852 0
M  V30 8 C -0.938 0.3289 0.352 0
M  V30 9 O -1.1601 2.0478 -2.0106 0
M  V30 10 O 0.8214 0.9563 -3.0475 0
M  V30 11 O 1.2932 2.6933 -1.2995 0 CHG=-1
M  V30 12 C -1.1328 -0.8763 1.239 0
M  V30 13 N -2.4836 -0.7635 1.8557 0 CHG=1
M  V30 14 H 2.544 -1.732 1.4863 0
M  V30 15 H 3.8985 0.2388 -0.1728 0
M  V30 16 H 0.4884 -0.671 -2.2518 0
M  V30 17 H -1.8285 0.4337 -0.2799 0
M  V30 18 H -0.8682 1.2386 0.9609 0
M  V30 19 H 0.86 1.6553 -3.7296 0
M  V30 20 H -1.1239 -1.8245 0.6954 0
M  V30 21 H -0.4245 -0.9088 2.07 0
M  V30 22 H -2.6774 -1.5558 2.4757 0
M  V30 23 H -2.5679 0.1095 2.3915 0
M  V30 24 H -3.2014 -0.7433 1.1183 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 20 1 12 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 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
44400012

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

>  <DRUGBANK_ID>
DB00282

$$$$
DB00157
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.385 0.0814 0.9775 0 CFG=2
M  V30 2 O -1.9524 0.065 -0.4015 0
M  V30 3 O -2.4069 0.4493 2.1353 0
M  V30 4 O -0.1686 1.1059 1.1907 0
M  V30 5 O -0.7478 -1.3075 1.4433 0
M  V30 6 P -3.5978 -0.4836 2.5999 0 CFG=2
M  V30 7 C -0.326 2.4108 0.651 0
M  V30 8 O -3.4055 -1.2541 3.869 0
M  V30 9 O -4.038 -1.3746 1.3432 0
M  V30 10 O -4.8147 0.55 2.7541 0
M  V30 11 C 0.9533 3.2101 0.8754 0 CFG=1
M  V30 12 C -5.1287 -2.2706 1.5133 0
M  V30 13 O 2.0224 2.6702 0.0758 0
M  V30 14 C 0.8211 4.6651 0.4456 0 CFG=1
M  V30 15 C -4.6706 -3.7282 1.5805 0 CFG=1
M  V30 16 C 2.8955 3.763 -0.2921 0 CFG=2
M  V30 17 O 0.187 5.4933 1.4166 0
M  V30 18 C 2.2784 5.0548 0.277 0 CFG=2
M  V30 19 O -4.1949 -4.1887 0.2956 0
M  V30 20 C -3.5327 -4.0086 2.5544 0 CFG=1
M  V30 21 N 3.0675 3.856 -1.7608 0
M  V30 22 O 2.8411 5.3839 1.5608 0
M  V30 23 C -3.1289 -5.1539 0.5361 0 CFG=2
M  V30 24 O -3.9465 -4.0461 3.9117 0
M  V30 25 C -3.0689 -5.366 2.0581 0 CFG=2
M  V30 26 C 4.1568 4.5633 -2.2844 0
M  V30 27 C 2.1666 3.292 -2.6613 0
M  V30 28 N -1.891 -4.6129 -0.0046 0
M  V30 29 O -3.999 -6.3751 2.4848 0
M  V30 30 C 4.3701 4.7375 -3.6014 0
M  V30 31 C 2.2696 3.4179 -3.9931 0
M  V30 32 C -0.6689 -5.2262 0.0498 0
M  V30 33 C -1.7022 -3.3812 -0.574 0
M  V30 34 C 5.5215 5.5048 -4.1278 0
M  V30 35 C 3.3997 4.1971 -4.6208 0
M  V30 36 N -0.3925 -6.4661 0.4812 0
M  V30 37 C 0.2316 -4.2741 -0.3991 0
M  V30 38 N -0.4212 -3.1002 -0.7288 0
M  V30 39 O 5.4498 6.169 -5.1534 0
M  V30 40 N 6.69 5.3773 -3.4449 0
M  V30 41 C 0.9311 -6.7139 0.4146 0
M  V30 42 C 1.5865 -4.6457 -0.4155 0
M  V30 43 N 1.9178 -5.889 0.0011 0
M  V30 44 N 2.5934 -3.8064 -0.8319 0
M  V30 45 H -0.2982 -1.7458 0.6827 0
M  V30 46 H -0.5337 2.3229 -0.4205 0
M  V30 47 H -1.1759 2.8927 1.1449 0
M  V30 48 H -4.8807 0.8766 3.6706 0
M  V30 49 H 1.2512 3.1272 1.9286 0
M  V30 50 H -5.6924 -2.0126 2.4167 0
M  V30 51 H -5.7912 -2.1304 0.6532 0
M  V30 52 H 0.2983 4.7565 -0.514 0
M  V30 53 H -5.5519 -4.3339 1.8294 0
M  V30 54 H 3.8663 3.555 0.1741 0
M  V30 55 H -0.7757 5.3719 1.3323 0
M  V30 56 H 2.4078 5.9364 -0.3578 0
M  V30 57 H -2.7038 -3.3012 2.442 0
M  V30 58 H 2.1344 5.8803 2.0242 0
M  V30 59 H -3.364 -6.0681 -0.0184 0
M  V30 60 H -3.7918 -3.1412 4.2677 0
M  V30 61 H -2.0898 -5.6465 2.4547 0
M  V30 62 H 4.8166 4.9823 -1.5298 0
M  V30 63 H 1.3572 2.7157 -2.2232 0
M  V30 64 H -4.1788 -6.1722 3.4264 0
M  V30 65 H 1.5416 2.9526 -4.6488 0
M  V30 66 H -2.5219 -2.7086 -0.8051 0
M  V30 67 H 3.9325 3.5367 -5.3149 0
M  V30 68 H 2.9716 5.0221 -5.202 0
M  V30 69 H 6.8121 4.7582 -2.6575 0
M  V30 70 H 7.4949 5.874 -3.8022 0
M  V30 71 H 1.2467 -7.7021 0.7374 0
M  V30 72 H 2.369 -2.8942 -1.2006 0
M  V30 73 H 3.535 -4.1658 -0.8364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 2 37 42
M  V30 42 2 41 43
M  V30 43 1 42 44
M  V30 44 1 16 18
M  V30 45 1 23 25
M  V30 46 1 31 35
M  V30 47 1 37 38
M  V30 48 1 42 43
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 20 57
M  V30 62 1 22 58
M  V30 63 1 23 59
M  V30 64 1 24 60
M  V30 65 1 25 61
M  V30 66 1 26 62
M  V30 67 1 27 63
M  V30 68 1 29 64
M  V30 69 1 31 65
M  V30 70 1 33 66
M  V30 71 1 35 67
M  V30 72 1 35 68
M  V30 73 1 40 69
M  V30 74 1 40 70
M  V30 75 1 41 71
M  V30 76 1 44 72
M  V30 77 1 44 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>
439153

>  <SMILES>
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

>  <DRUGBANK_ID>
DB00157

$$$$
DB00331
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 N -0.4454 -0.7425 0.5197 0
M  V30 2 C 0.3672 0.2684 0.0756 0
M  V30 3 C -0.0364 -1.6799 1.3038 0
M  V30 4 N 1.5198 0.4407 0.6435 0
M  V30 5 N -0.0878 1.071 -0.9503 0
M  V30 6 N 1.1905 -1.8666 1.8221 0
M  V30 7 N -0.8835 -2.6509 1.6964 0
M  V30 8 C -1.3633 0.7708 -1.5869 0
M  V30 9 C 0.5633 2.3018 -1.3555 0
M  V30 10 H 1.9863 1.2206 0.188 0
M  V30 11 H 1.8363 -1.1052 1.5988 0
M  V30 12 H 1.3308 -2.3571 2.6875 0
M  V30 13 H -0.5413 -3.5168 2.0772 0
M  V30 14 H -1.827 -2.6141 1.3389 0
M  V30 15 H -1.446 -0.2955 -1.8239 0
M  V30 16 H -2.1911 1.0532 -0.9282 0
M  V30 17 H -1.4843 1.3092 -2.5331 0
M  V30 18 H 1.5339 2.0858 -1.8136 0
M  V30 19 H 0.7168 2.9583 -0.4922 0
M  V30 20 H -0.0261 2.8658 -2.0863 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 1 5 9
M  V30 9 1 4 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 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4091

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

>  <DRUGBANK_ID>
DB00331

$$$$
DB00630
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 P 1.8083 -0.1642 1.5615 0
M  V30 2 O 1.9547 -0.9349 2.8338 0
M  V30 3 O 2.4898 -0.9408 0.3328 0
M  V30 4 O 2.7864 1.1175 1.6117 0
M  V30 5 C 0.1771 0.4629 1.0663 0 CFG=1
M  V30 6 P -1.2012 -0.7756 0.9191 0 CFG=1
M  V30 7 O -0.2441 1.3485 2.1526 0
M  V30 8 C 0.1954 1.338 -0.2112 0
M  V30 9 O -0.8075 -1.9212 0.0208 0
M  V30 10 O -1.4364 -1.2654 2.4236 0
M  V30 11 O -2.4544 -0.0688 0.4429 0 CHG=-1
M  V30 12 C 0.3928 0.5874 -1.54 0
M  V30 13 C -0.8563 0.4127 -2.4117 0
M  V30 14 N -1.7975 -0.5648 -1.8717 0 CHG=1
M  V30 15 H 3.2309 -1.5015 0.6287 0
M  V30 16 H 3.58 0.942 2.149 0
M  V30 17 H -0.6489 0.7471 2.8153 0
M  V30 18 H 1.0081 2.0676 -0.1033 0
M  V30 19 H -0.7199 1.9413 -0.2599 0
M  V30 20 H -2.1566 -1.9221 2.4565 0
M  V30 21 H 0.8722 -0.3825 -1.3889 0
M  V30 22 H 1.1011 1.1783 -2.1359 0
M  V30 23 H -1.3992 1.3532 -2.5458 0
M  V30 24 H -0.563 0.0372 -3.397 0
M  V30 25 H -2.3308 -0.1789 -1.0416 0
M  V30 26 H -2.5017 -0.9397 -2.5029 0
M  V30 27 H -1.3257 -1.3806 -1.3956 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 10 20
M  V30 20 1 12 21
M  V30 21 1 12 22
M  V30 22 1 13 23
M  V30 23 1 13 24
M  V30 24 1 14 25
M  V30 25 1 14 26
M  V30 26 1 14 27
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>
44400013

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

>  <DRUGBANK_ID>
DB00630

$$$$
DB00774
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.2931 -1.6133 -1.1036 0
M  V30 2 O -2.3378 -2.9327 -0.5162 0
M  V30 3 O -3.4147 -0.7019 -1.0575 0
M  V30 4 N -1.8711 -1.7603 -2.7159 0
M  V30 5 C -0.8964 -0.7813 -0.4276 0
M  V30 6 C -0.5493 -2.2926 -2.8955 0
M  V30 7 C 0.28 -0.7406 -1.1738 0
M  V30 8 C -1.0224 -0.1418 0.8087 0
M  V30 9 N 0.4091 -1.3342 -2.4158 0
M  V30 10 C 1.3472 -0.0026 -0.6452 0
M  V30 11 C 0.0632 0.5762 1.3239 0
M  V30 12 C 1.2669 0.6651 0.6008 0
M  V30 13 S -0.1288 1.3381 2.9184 0
M  V30 14 C 2.4861 1.4148 1.0931 0
M  V30 15 O -1.3994 0.9425 3.4776 0
M  V30 16 O 1.1057 1.2058 3.6481 0
M  V30 17 N -0.3012 2.9492 2.5004 0
M  V30 18 F 3.3616 1.6887 0.0789 0
M  V30 19 F 2.2149 2.627 1.6461 0
M  V30 20 F 3.2075 0.7082 2.0003 0
M  V30 21 H -2.0675 -0.9075 -3.2327 0
M  V30 22 H -0.4274 -3.262 -2.3996 0
M  V30 23 H -0.3809 -2.4617 -3.9641 0
M  V30 24 H -1.9644 -0.2051 1.3532 0
M  V30 25 H 1.3204 -1.3458 -2.8603 0
M  V30 26 H 2.2758 0.0585 -1.2152 0
M  V30 27 H 0.4996 3.4908 2.8341 0
M  V30 28 H -1.204 3.3041 2.82 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 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 7 9
M  V30 21 1 11 12
M  V30 22 1 4 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 8 24
M  V30 26 1 9 25
M  V30 27 1 10 26
M  V30 28 1 17 27
M  V30 29 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3647

>  <SMILES>
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F

>  <DRUGBANK_ID>
DB00774

$$$$
DB00488
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.1515 -0.2302 -0.6908 0
M  V30 2 C -0.2881 0.6836 -1.1152 0
M  V30 3 C -0.808 -0.9395 0.3767 0
M  V30 4 N 0.8758 0.9053 -0.5179 0
M  V30 5 N -0.6155 1.4371 -2.2296 0
M  V30 6 N 0.3402 -0.7632 1.0179 0
M  V30 7 N -1.6881 -1.901 0.8452 0
M  V30 8 C 1.162 0.1655 0.5458 0
M  V30 9 C -1.9646 1.3531 -2.743 0
M  V30 10 C 0.2258 2.5628 -2.5695 0
M  V30 11 C -2.8261 -2.2456 0.0218 0
M  V30 12 C -1.221 -2.8191 1.8603 0
M  V30 13 N 2.3701 0.3704 1.1901 0
M  V30 14 C 3.1706 1.5106 0.8033 0
M  V30 15 C 2.5846 -0.2722 2.4676 0
M  V30 16 H -2.2447 0.3185 -2.9717 0
M  V30 17 H -2.6827 1.7661 -2.0258 0
M  V30 18 H -2.0675 1.9178 -3.6762 0
M  V30 19 H 1.2727 2.2612 -2.6892 0
M  V30 20 H 0.1654 3.3424 -1.8019 0
M  V30 21 H -0.0804 3.0112 -3.521 0
M  V30 22 H -3.427 -1.3628 -0.225 0
M  V30 23 H -2.5049 -2.7293 -0.9072 0
M  V30 24 H -3.4933 -2.9407 0.5434 0
M  V30 25 H -0.8387 -2.2876 2.7393 0
M  V30 26 H -0.4323 -3.4698 1.4666 0
M  V30 27 H -2.0346 -3.4619 2.2142 0
M  V30 28 H 3.3833 1.507 -0.2717 0
M  V30 29 H 2.6673 2.4485 1.0636 0
M  V30 30 H 4.1402 1.5032 1.3133 0
M  V30 31 H 2.4458 -1.3573 2.4007 0
M  V30 32 H 1.9027 0.1278 3.2263 0
M  V30 33 H 3.6077 -0.1099 2.8241 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 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 6 8
M  V30 16 1 9 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 12 26
M  V30 27 1 12 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 14 30
M  V30 31 1 15 31
M  V30 32 1 15 32
M  V30 33 1 15 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2123

>  <SMILES>
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C

>  <DRUGBANK_ID>
DB00488

$$$$
DB00878
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -10.9527 -3.0636 2.4346 0
M  V30 2 C -9.6246 -2.0872 1.944 0
M  V30 3 C -8.6306 -2.6234 1.1329 0
M  V30 4 C -9.5461 -0.7628 2.3611 0
M  V30 5 C -7.5507 -1.8263 0.7347 0
M  V30 6 C -8.4632 0.0274 1.96 0
M  V30 7 C -7.4462 -0.4896 1.1388 0
M  V30 8 N -6.3886 0.3552 0.7627 0
M  V30 9 C -5.459 0.1986 -0.231 0
M  V30 10 N -5.552 -0.651 -1.2025 0
M  V30 11 N -4.4574 1.1009 -0.0576 0
M  V30 12 C -4.6266 -0.7688 -2.1985 0
M  V30 13 N -3.4578 -0.2468 -2.0578 0
M  V30 14 N -5.0617 -1.4709 -3.2684 0
M  V30 15 C -2.4892 -0.4071 -3.1372 0
M  V30 16 C -1.2025 0.3112 -2.7284 0
M  V30 17 C -0.1251 0.1812 -3.806 0
M  V30 18 C 1.1432 0.9827 -3.499 0
M  V30 19 C 1.898 0.4789 -2.2679 0
M  V30 20 C 3.2148 1.2322 -2.0746 0
M  V30 21 N 3.8657 0.7038 -0.8803 0
M  V30 22 C 5.0058 1.1926 -0.5347 0
M  V30 23 N 5.6357 0.7323 0.585 0
M  V30 24 N 5.6802 2.1721 -1.1773 0
M  V30 25 C 5.3233 -0.3715 1.1836 0
M  V30 26 N 5.9595 -0.8682 2.2904 0
M  V30 27 N 4.3518 -1.2389 0.7948 0
M  V30 28 C 6.8404 -0.2279 3.178 0
M  V30 29 C 6.9911 1.1623 3.2511 0
M  V30 30 C 7.6224 -1.0173 4.0391 0
M  V30 31 C 7.8897 1.7495 4.1501 0
M  V30 32 C 8.5234 -0.4377 4.9392 0
M  V30 33 C 8.6531 0.946 4.9898 0
M  V30 34 Cl 9.7582 1.6642 6.0949 0
M  V30 35 H -8.6816 -3.658 0.8053 0
M  V30 36 H -10.32 -0.3368 2.9936 0
M  V30 37 H -6.7822 -2.2778 0.113 0
M  V30 38 H -8.4266 1.0622 2.2923 0
M  V30 39 H -6.3707 1.2503 1.2257 0
M  V30 40 H -4.1891 1.4131 0.8612 0
M  V30 41 H -3.7 1.007 -0.7382 0
M  V30 42 H -6.0097 -1.8146 -3.2358 0
M  V30 43 H -4.4917 -1.6464 -4.0762 0
M  V30 44 H -2.2744 -1.4688 -3.3073 0
M  V30 45 H -2.8708 0.0326 -4.0665 0
M  V30 46 H -0.8453 -0.1089 -1.781 0
M  V30 47 H -1.4182 1.371 -2.5432 0
M  V30 48 H -0.53 0.5362 -4.762 0
M  V30 49 H 0.1328 -0.8756 -3.9459 0
M  V30 50 H 0.8864 2.0411 -3.3683 0
M  V30 51 H 1.8036 0.924 -4.3731 0
M  V30 52 H 1.2828 0.6003 -1.3687 0
M  V30 53 H 2.1019 -0.5943 -2.3694 0
M  V30 54 H 3.0074 2.3028 -1.9585 0
M  V30 55 H 3.8494 1.0858 -2.9568 0
M  V30 56 H 6.5691 2.4476 -0.7878 0
M  V30 57 H 5.3397 2.6137 -2.0124 0
M  V30 58 H 5.8572 -1.8608 2.431 0
M  V30 59 H 3.8614 -1.8082 1.4649 0
M  V30 60 H 3.8004 -0.906 4.0E-4 0
M  V30 61 H 6.3978 1.817 2.6183 0
M  V30 62 H 7.5432 -2.1015 4.0121 0
M  V30 63 H 7.9814 2.8315 4.1851 0
M  V30 64 H 9.1178 -1.0715 5.5913 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 25 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 33 34
M  V30 34 1 6 7
M  V30 35 1 32 33
M  V30 36 1 3 35
M  V30 37 1 4 36
M  V30 38 1 5 37
M  V30 39 1 6 38
M  V30 40 1 8 39
M  V30 41 1 11 40
M  V30 42 1 11 41
M  V30 43 1 14 42
M  V30 44 1 14 43
M  V30 45 1 15 44
M  V30 46 1 15 45
M  V30 47 1 16 46
M  V30 48 1 16 47
M  V30 49 1 17 48
M  V30 50 1 17 49
M  V30 51 1 18 50
M  V30 52 1 18 51
M  V30 53 1 19 52
M  V30 54 1 19 53
M  V30 55 1 20 54
M  V30 56 1 20 55
M  V30 57 1 24 56
M  V30 58 1 24 57
M  V30 59 1 26 58
M  V30 60 1 27 59
M  V30 61 1 27 60
M  V30 62 1 29 61
M  V30 63 1 30 62
M  V30 64 1 31 63
M  V30 65 1 32 64
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
88536661

>  <SMILES>
ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

>  <DRUGBANK_ID>
DB00878

$$$$
DB00686
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 -3.4659 3.6352 -0.1688 0
M  V30 2 O -3.6197 2.5248 0.744 0
M  V30 3 O -4.5827 4.2024 -0.8862 0
M  V30 4 O -2.3161 3.2622 -1.2483 0
M  V30 5 O -2.7919 4.8507 0.6386 0
M  V30 6 C -1.1454 2.5869 -0.786 0 CFG=1
M  V30 7 C -1.3488 1.0539 -0.8426 0 CFG=1
M  V30 8 C 0.0542 3.0405 -1.641 0 CFG=1
M  V30 9 O -1.3146 0.5375 -2.1734 0
M  V30 10 O -0.3711 0.4162 -0.0127 0
M  V30 11 O 1.2876 2.7078 -1.0095 0
M  V30 12 C 0.0537 2.3714 -3.0216 0 CFG=1
M  V30 13 C -0.1171 0.8582 -2.8785 0
M  V30 14 C -0.6596 -0.9615 0.2592 0 CFG=1
M  V30 15 S 1.8674 3.6596 0.1709 0
M  V30 16 O -0.9928 2.9308 -3.8186 0
M  V30 17 C 0.6411 -1.6253 0.741 0 CFG=2
M  V30 18 C -1.7308 -1.1187 1.3505 0
M  V30 19 O 0.9076 4.7053 0.4477 0
M  V30 20 O 3.2456 3.9521 -0.1441 0
M  V30 21 O 1.8667 2.6516 1.4234 0
M  V30 22 O 1.5793 -1.6476 -0.3394 0
M  V30 23 C 0.3765 -3.0661 1.1797 0 CFG=1
M  V30 24 O -1.9215 -2.4895 1.7091 0
M  V30 25 S 2.9893 -0.8615 -0.1781 0
M  V30 26 O 1.5795 -3.5928 1.7292 0
M  V30 27 C -0.7431 -3.0774 2.2274 0 CFG=1
M  V30 28 O 2.7456 0.4326 0.4287 0
M  V30 29 O 3.7089 -0.9943 -1.4217 0
M  V30 30 O 3.7759 -1.7615 0.8951 0
M  V30 31 S 1.8558 -5.1931 1.6757 0
M  V30 32 O -1.0598 -4.4244 2.5683 0
M  V30 33 O 3.2782 -5.3774 1.8501 0
M  V30 34 O 1.162 -5.7471 0.5362 0
M  V30 35 O 1.1078 -5.7257 2.9962 0
M  V30 36 H -2.8108 5.6478 0.0705 0
M  V30 37 H -0.9571 2.8652 0.2579 0
M  V30 38 H -2.3453 0.8169 -0.4662 0
M  V30 39 H 0.0 4.1251 -1.8038 0
M  V30 40 H 0.9996 2.5721 -3.5375 0
M  V30 41 H 0.7421 0.4004 -2.3765 0
M  V30 42 H -0.2038 0.3974 -3.868 0
M  V30 43 H -0.9782 -1.4644 -0.663 0
M  V30 44 H -1.1677 2.3309 -4.5652 0
M  V30 45 H 1.0608 -1.0575 1.5824 0
M  V30 46 H -2.696 -0.7396 1.0021 0
M  V30 47 H -1.4753 -0.5335 2.2429 0
M  V30 48 H 2.3375 1.8271 1.1374 0
M  V30 49 H 0.0804 -3.6429 0.2951 0
M  V30 50 H -0.4366 -2.5742 3.1523 0
M  V30 51 H 4.2108 -2.506 0.4272 0
M  V30 52 H -1.9735 -4.3479 2.913 0
M  V30 53 H 0.1451 -5.5227 2.8967 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 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 22 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 27 32
M  V30 32 2 31 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 12 13
M  V30 36 1 24 27
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 12 40
M  V30 42 1 13 41
M  V30 43 1 13 42
M  V30 44 1 14 43
M  V30 45 1 16 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 18 47
M  V30 49 1 21 48
M  V30 50 1 23 49
M  V30 51 1 27 50
M  V30 52 1 30 51
M  V30 53 1 32 52
M  V30 54 1 35 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 8 12 14 17 23 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
37720

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

>  <DRUGBANK_ID>
DB00686

$$$$
DB00171
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 1.4147 1.5812 -1.1649 0 CFG=1
M  V30 2 O 1.5234 0.1019 -1.3454 0
M  V30 3 O 1.0084 2.0439 0.2982 0
M  V30 4 O 2.6875 2.4184 -1.5955 0
M  V30 5 O 0.2631 2.205 -2.0947 0
M  V30 6 P 1.9564 1.7915 1.5505 0 CFG=2
M  V30 7 P 3.0135 3.938 -1.3375 0
M  V30 8 O 3.3242 1.271 1.2554 0
M  V30 9 O 1.0863 0.9075 2.5689 0
M  V30 10 O 1.9733 3.2328 2.2506 0
M  V30 11 O 4.0081 4.5739 -2.2441 0
M  V30 12 O 3.4913 3.9957 0.1955 0
M  V30 13 O 1.628 4.716 -1.2657 0
M  V30 14 C 0.9038 -0.4619 2.2402 0
M  V30 15 C -0.497 -0.91 2.6565 0 CFG=1
M  V30 16 O -1.4735 -0.0867 1.9825 0
M  V30 17 C -0.7672 -2.3618 2.2562 0 CFG=1
M  V30 18 C -2.4147 -0.9444 1.2934 0 CFG=2
M  V30 19 O -0.5226 -3.2887 3.3131 0
M  V30 20 C -2.2474 -2.3326 1.9116 0 CFG=2
M  V30 21 N -2.153 -0.7518 -0.1171 0
M  V30 22 O -3.0121 -2.4235 3.1321 0
M  V30 23 C -1.7729 -1.6528 -1.0707 0
M  V30 24 C -2.1879 0.487 -0.7178 0
M  V30 25 N -1.6154 -2.9796 -0.944 0
M  V30 26 C -1.5649 -0.898 -2.2174 0
M  V30 27 N -1.7853 0.4483 -1.9721 0
M  V30 28 C -1.234 -3.5388 -2.1109 0
M  V30 29 C -1.1665 -1.594 -3.3724 0
M  V30 30 N -1.0119 -2.9342 -3.2959 0
M  V30 31 N -0.9322 -0.9813 -4.5816 0
M  V30 32 H -0.4897 1.5718 -2.1887 0
M  V30 33 H 2.5325 3.8421 1.7179 0
M  V30 34 H 4.4712 3.9356 0.2175 0
M  V30 35 H 1.2956 4.9674 -2.1485 0
M  V30 36 H 1.0322 -0.5992 1.1623 0
M  V30 37 H 1.6693 -1.0481 2.7581 0
M  V30 38 H -0.6303 -0.7503 3.733 0
M  V30 39 H -0.1763 -2.6575 1.3828 0
M  V30 40 H -3.4207 -0.5503 1.4804 0
M  V30 41 H 0.4404 -3.3391 3.4523 0
M  V30 42 H -2.576 -3.1684 1.2925 0
M  V30 43 H -2.5255 -3.0705 3.6859 0
M  V30 44 H -2.4763 1.3792 -0.1717 0
M  V30 45 H -1.088 -4.6155 -2.0976 0
M  V30 46 H -1.0481 0.0148 -4.6809 0
M  V30 47 H -0.6334 -1.5625 -5.3493 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 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 18 20
M  V30 32 1 26 27
M  V30 33 1 29 30
M  V30 34 1 5 32
M  V30 35 1 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 22 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=(6 1 6 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5957

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

>  <DRUGBANK_ID>
DB00171

$$$$
