DB02717
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 90 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9606 -0.9606 0.5602 0
M  V30 2 C -0.4354 -0.7316 0.7638 0 CFG=1
M  V30 3 C 1.6538 -1.1787 1.7987 0 CFG=1
M  V30 4 O -1.0233 -0.4742 -0.5155 0
M  V30 5 C -1.0854 -1.986 1.3714 0 CFG=2
M  V30 6 C 1.1632 -2.4752 2.4667 0 CFG=2
M  V30 7 C 3.1507 -1.2422 1.4736 0
M  V30 8 C -0.6679 0.8127 -1.0445 0 CFG=1
M  V30 9 O -2.4724 -1.7661 1.6703 0
M  V30 10 C -0.3626 -2.3873 2.6621 0 CFG=2
M  V30 11 O 1.8019 -2.6015 3.7468 0
M  V30 12 O 3.573 -0.0078 0.8939 0
M  V30 13 C 0.2445 0.5984 -2.2586 0 CFG=2
M  V30 14 C -1.9463 1.5441 -1.4877 0 CFG=2
M  V30 15 O -0.912 -3.6462 3.0889 0
M  V30 16 C 2.2844 -3.9213 4.0369 0 CFG=2
M  V30 17 O 1.523 0.0739 -1.8512 0
M  V30 18 C 0.4813 1.9018 -3.0203 0 CFG=1
M  V30 19 O -1.6219 2.7865 -2.1368 0
M  V30 20 C -2.846 1.8687 -0.2862 0
M  V30 21 O 1.173 -4.7885 4.2598 0
M  V30 22 C 3.1839 -3.8207 5.2857 0 CFG=2
M  V30 23 O 1.1902 1.5966 -4.2323 0
M  V30 24 C -0.8588 2.595 -3.33 0 CFG=1
M  V30 25 O -2.1546 2.6993 0.6478 0
M  V30 26 C 1.6005 -6.1319 4.552 0 CFG=1
M  V30 27 O 4.353 -3.0493 4.9632 0
M  V30 28 C 3.5972 -5.2166 5.7635 0 CFG=2
M  V30 29 O -0.5755 3.8819 -3.8902 0
M  V30 30 C 2.3833 -6.1477 5.8728 0 CFG=2
M  V30 31 C 0.3563 -7.0273 4.6022 0
M  V30 32 O 4.2208 -5.1334 7.0555 0
M  V30 33 C -1.6689 4.4742 -4.6029 0 CFG=1
M  V30 34 O 2.8502 -7.4617 6.194 0
M  V30 35 O -0.4774 -6.6811 5.7048 0
M  V30 36 C -2.3009 5.5819 -3.7456 0 CFG=2
M  V30 37 C -1.1279 5.1074 -5.8952 0 CFG=2
M  V30 38 O -2.9752 5.0383 -2.5965 0
M  V30 39 C -3.3227 6.3993 -4.5398 0 CFG=1
M  V30 40 O -2.178 5.7744 -6.6136 0
M  V30 41 C -0.5385 4.0482 -6.8344 0
M  V30 42 O -3.7243 7.5207 -3.7337 0
M  V30 43 C -2.7318 6.8622 -5.8823 0 CFG=1
M  V30 44 O -0.114 4.6717 -8.0487 0
M  V30 45 O -3.7677 7.4122 -6.6858 0
M  V30 46 H -0.603 0.1341 1.4187 0
M  V30 47 H 1.4873 -0.3108 2.4514 0
M  V30 48 H -1.0506 -2.8115 0.6492 0
M  V30 49 H 1.3939 -3.3364 1.8252 0
M  V30 50 H 3.7502 -1.4114 2.3725 0
M  V30 51 H 3.3665 -2.0359 0.7507 0
M  V30 52 H -0.1207 1.4127 -0.3046 0
M  V30 53 H -2.7573 -2.5619 2.1622 0
M  V30 54 H -0.599 -1.6772 3.4647 0
M  V30 55 H 3.0262 0.1363 0.0967 0
M  V30 56 H -0.1829 -0.1594 -2.9274 0
M  V30 57 H -2.5276 0.9205 -2.1796 0
M  V30 58 H -0.2902 -3.9978 3.7603 0
M  V30 59 H 2.8767 -4.2706 3.1803 0
M  V30 60 H 1.3143 -0.6428 -1.2137 0
M  V30 61 H 1.1268 2.5716 -2.4383 0
M  V30 62 H -3.7404 2.4119 -0.6096 0
M  V30 63 H -3.1631 0.9599 0.2334 0
M  V30 64 H 2.6654 -3.2932 6.0965 0
M  V30 65 H 1.9806 1.0959 -3.9471 0
M  V30 66 H -1.4241 1.9971 -4.0572 0
M  V30 67 H -2.0029 3.551 0.1974 0
M  V30 68 H 2.2282 -6.4941 3.7269 0
M  V30 69 H 4.0632 -2.1199 4.9137 0
M  V30 70 H 4.3532 -5.6397 5.0901 0
M  V30 71 H 1.7608 -5.8025 6.7086 0
M  V30 72 H -0.2373 -6.92 3.6881 0
M  V30 73 H 0.6358 -8.0797 4.7095 0
M  V30 74 H 4.4282 -6.0547 7.3044 0
M  V30 75 H -2.4355 3.7261 -4.8453 0
M  V30 76 H 2.1034 -7.9284 6.6172 0
M  V30 77 H -0.8579 -5.8054 5.5061 0
M  V30 78 H -1.52 6.2391 -3.3423 0
M  V30 79 H -0.3386 5.8398 -5.6772 0
M  V30 80 H -2.3721 4.3578 -2.2305 0
M  V30 81 H -4.2271 5.8033 -4.7162 0
M  V30 82 H 0.3241 3.5453 -6.3889 0
M  V30 83 H -1.2885 3.296 -7.1009 0
M  V30 84 H -4.0241 7.1288 -2.8899 0
M  V30 85 H -1.9759 7.6419 -5.7255 0
M  V30 86 H -0.8743 5.2108 -8.342 0
M  V30 87 H -3.3264 7.9944 -7.324 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 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 39 43
M  V30 43 1 41 44
M  V30 44 1 43 45
M  V30 45 1 6 10
M  V30 46 1 19 24
M  V30 47 1 28 30
M  V30 48 1 40 43
M  V30 49 1 2 46
M  V30 50 1 3 47
M  V30 51 1 5 48
M  V30 52 1 6 49
M  V30 53 1 7 50
M  V30 54 1 7 51
M  V30 55 1 8 52
M  V30 56 1 9 53
M  V30 57 1 10 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 16 59
M  V30 63 1 17 60
M  V30 64 1 18 61
M  V30 65 1 20 62
M  V30 66 1 20 63
M  V30 67 1 22 64
M  V30 68 1 23 65
M  V30 69 1 24 66
M  V30 70 1 25 67
M  V30 71 1 26 68
M  V30 72 1 27 69
M  V30 73 1 28 70
M  V30 74 1 30 71
M  V30 75 1 31 72
M  V30 76 1 31 73
M  V30 77 1 32 74
M  V30 78 1 33 75
M  V30 79 1 34 76
M  V30 80 1 35 77
M  V30 81 1 36 78
M  V30 82 1 37 79
M  V30 83 1 38 80
M  V30 84 1 39 81
M  V30 85 1 41 82
M  V30 86 1 41 83
M  V30 87 1 42 84
M  V30 88 1 43 85
M  V30 89 1 44 86
M  V30 90 1 45 87
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 2 3 5 6 8 10 13 14 16 18 22 24 26 28 30 33 36 37 39 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288428

>  <DATABASE_ID>
DB02717

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

$$$$
DB03296
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 82 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2393 -2.7151 -1.9159 0
M  V30 2 C -0.7423 -1.6449 -1.6025 0
M  V30 3 O -0.6153 -0.586 -2.4341 0
M  V30 4 C -1.5964 -1.343 -0.3139 0 CFG=1
M  V30 5 O -1.9605 -2.5394 0.3855 0
M  V30 6 O -0.8645 -0.6017 0.671 0
M  V30 7 C -2.8971 -0.6154 -0.6576 0
M  V30 8 C -2.7792 -3.4793 -0.3104 0 CFG=2
M  V30 9 C -0.3877 0.7106 0.3379 0 CFG=2
M  V30 10 C -3.8273 -1.4845 -1.4917 0 CFG=1
M  V30 11 C -4.1038 -2.847 -0.812 0 CFG=1
M  V30 12 C -3.0487 -4.6882 0.6281 0 CFG=2
M  V30 13 C 1.1504 0.7165 0.3685 0 CFG=1
M  V30 14 C -0.9449 1.6697 1.4051 0 CFG=1
M  V30 15 O -5.0159 -0.7161 -1.7024 0
M  V30 16 N -4.8006 -3.7543 -1.7432 0
M  V30 17 O -3.8806 -4.2696 1.7226 0
M  V30 18 C -1.8061 -5.367 1.2451 0 CFG=2
M  V30 19 O 1.6704 -0.045 -0.7352 0
M  V30 20 C 1.6703 2.1648 0.2864 0 CFG=1
M  V30 21 O -0.6737 1.1311 2.7065 0
M  V30 22 C -0.3049 3.0566 1.2621 0 CFG=2
M  V30 23 C -6.1462 -3.6492 -2.0025 0
M  V30 24 O -1.2798 -4.5511 2.3074 0
M  V30 25 C -0.6952 -5.6976 0.2482 0
M  V30 26 O 1.1317 2.9594 1.331 0
M  V30 27 O 3.0986 2.1223 0.4023 0
M  V30 28 C -0.7409 4.0156 2.3729 0
M  V30 29 O -6.8374 -2.7387 -1.5582 0
M  V30 30 C -6.6834 -4.7021 -2.9309 0
M  V30 31 O 0.3423 -6.4096 0.9288 0
M  V30 32 C 3.7382 3.3918 0.1736 0 CFG=1
M  V30 33 O -0.2009 5.3147 2.112 0
M  V30 34 C 4.1536 4.0254 1.5164 0 CFG=2
M  V30 35 C 4.9842 3.1586 -0.703 0 CFG=2
M  V30 36 O 3.0052 4.4678 2.2671 0
M  V30 37 C 5.0373 5.2509 1.2759 0 CFG=1
M  V30 38 O 5.7754 4.3539 -0.8607 0
M  V30 39 C 4.579 2.7049 -2.112 0
M  V30 40 O 5.4551 5.8118 2.5263 0
M  V30 41 C 6.2306 4.8699 0.3893 0 CFG=2
M  V30 42 O 5.7433 2.4697 -2.9038 0
M  V30 43 O 7.0649 3.9097 1.0213 0
M  V30 44 H 0.0572 -0.8846 -3.0838 0
M  V30 45 H -2.7204 0.3305 -1.1825 0
M  V30 46 H -3.4133 -0.3271 0.2693 0
M  V30 47 H -2.2251 -3.8608 -1.1741 0
M  V30 48 H -0.7333 1.0349 -0.6474 0
M  V30 49 H -3.3907 -1.6538 -2.4831 0
M  V30 50 H -4.7811 -2.6599 0.0309 0
M  V30 51 H -3.6109 -5.4441 0.0677 0
M  V30 52 H 1.5089 0.227 1.2825 0
M  V30 53 H -2.0349 1.7372 1.3167 0
M  V30 54 H -5.7963 -1.3077 -1.6165 0
M  V30 55 H -4.2703 -4.4512 -2.2514 0
M  V30 56 H -3.2522 -3.8542 2.3543 0
M  V30 57 H -2.1287 -6.2889 1.7444 0
M  V30 58 H 2.6372 -0.0775 -0.5933 0
M  V30 59 H 1.4201 2.5938 -0.6932 0
M  V30 60 H -0.8919 0.1766 2.653 0
M  V30 61 H -0.5616 3.4989 0.2907 0
M  V30 62 H -0.3437 -4.815 2.412 0
M  V30 63 H -1.0588 -6.3104 -0.5816 0
M  V30 64 H -0.2344 -4.7894 -0.1475 0
M  V30 65 H -1.8304 4.1063 2.4097 0
M  V30 66 H -0.3747 3.7003 3.3552 0
M  V30 67 H -6.5806 -4.3571 -3.963 0
M  V30 68 H -7.739 -4.8791 -2.7073 0
M  V30 69 H -6.1407 -5.6437 -2.8093 0
M  V30 70 H -0.0085 -7.2823 1.1793 0
M  V30 71 H 3.0537 4.0791 -0.3426 0
M  V30 72 H 0.7711 5.2254 2.1717 0
M  V30 73 H 4.6611 3.2921 2.1544 0
M  V30 74 H 5.6189 2.3714 -0.2755 0
M  V30 75 H 2.4021 3.6924 2.2943 0
M  V30 76 H 4.4428 6.0229 0.7708 0
M  V30 77 H 3.9945 1.7808 -2.0886 0
M  V30 78 H 3.9939 3.4792 -2.6192 0
M  V30 79 H 4.6634 5.7702 3.0997 0
M  V30 80 H 6.8327 5.7645 0.1949 0
M  V30 81 H 6.3359 3.2269 -2.7303 0
M  V30 82 H 7.9773 4.1565 0.7969 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 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 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 41 43
M  V30 43 1 10 11
M  V30 44 1 22 26
M  V30 45 1 38 41
M  V30 46 1 3 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 10 49
M  V30 52 1 11 50
M  V30 53 1 12 51
M  V30 54 1 13 52
M  V30 55 1 14 53
M  V30 56 1 15 54
M  V30 57 1 16 55
M  V30 58 1 17 56
M  V30 59 1 18 57
M  V30 60 1 19 58
M  V30 61 1 20 59
M  V30 62 1 21 60
M  V30 63 1 22 61
M  V30 64 1 24 62
M  V30 65 1 25 63
M  V30 66 1 25 64
M  V30 67 1 28 65
M  V30 68 1 28 66
M  V30 69 1 30 67
M  V30 70 1 30 68
M  V30 71 1 30 69
M  V30 72 1 31 70
M  V30 73 1 32 71
M  V30 74 1 33 72
M  V30 75 1 34 73
M  V30 76 1 35 74
M  V30 77 1 36 75
M  V30 78 1 37 76
M  V30 79 1 39 77
M  V30 80 1 39 78
M  V30 81 1 40 79
M  V30 82 1 41 80
M  V30 83 1 42 81
M  V30 84 1 43 82
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(16 4 8 9 10 11 12 13 14 18 20 22 32 34 35 37 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448469

>  <DATABASE_ID>
DB03296

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

$$$$
DB03277
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1991 -1.0391 -1.359 0
M  V30 2 C -0.7786 -1.9812 -0.3661 0 CFG=2
M  V30 3 C -0.7749 0.3033 -1.0605 0 CFG=1
M  V30 4 O -1.3484 -1.6158 0.8932 0
M  V30 5 C 0.7582 -2.0153 -0.3231 0 CFG=2
M  V30 6 C 0.7671 0.4287 -1.0072 0 CFG=2
M  V30 7 C -1.399 1.2088 -2.1306 0
M  V30 8 C -1.6718 -2.728 1.7404 0 CFG=1
M  V30 9 O 1.29 -2.9537 0.6234 0
M  V30 10 C 1.3244 -0.6224 -0.0222 0 CFG=2
M  V30 11 O 1.0723 1.7768 -0.5939 0
M  V30 12 O -0.9281 0.8578 -3.4321 0
M  V30 13 C -1.1032 -2.4246 3.138 0 CFG=2
M  V30 14 C -3.2016 -2.91 1.8425 0 CFG=2
M  V30 15 O 2.7569 -0.7135 -0.1108 0
M  V30 16 C 2.4135 2.2001 -0.8909 0 CFG=1
M  V30 17 O 0.3386 -2.3658 3.0725 0
M  V30 18 C -1.5278 -3.5212 4.1152 0 CFG=1
M  V30 19 O -3.5444 -3.9277 2.8085 0
M  V30 20 C -3.8266 -3.3363 0.5095 0
M  V30 21 O 2.6719 2.2408 -2.2958 0
M  V30 22 C 2.6452 3.5803 -0.2325 0 CFG=2
M  V30 23 O -1.0058 -3.2536 5.4218 0
M  V30 24 C -3.0637 -3.6267 4.1171 0 CFG=2
M  V30 25 O -3.2993 -4.5965 0.0948 0
M  V30 26 C 1.8588 3.1963 -2.9963 0 CFG=1
M  V30 27 O 2.2804 3.5305 1.1575 0
M  V30 28 C 1.8437 4.662 -0.9681 0 CFG=2
M  V30 29 O -3.6669 -2.4258 4.5768 0
M  V30 30 C 2.1342 4.6118 -2.4733 0 CFG=2
M  V30 31 C 2.1662 3.0506 -4.4896 0
M  V30 32 O 2.1872 5.9695 -0.4801 0
M  V30 33 O 1.3182 5.597 -3.1192 0
M  V30 34 O 3.5307 3.3763 -4.7528 0
M  V30 35 H -1.1582 -2.9584 -0.6827 0
M  V30 36 H -1.2051 0.6166 -0.0999 0
M  V30 37 H 1.131 -2.3336 -1.3049 0
M  V30 38 H 1.1886 0.2415 -2.0028 0
M  V30 39 H -2.4881 1.0907 -2.1399 0
M  V30 40 H -1.1753 2.2634 -1.9487 0
M  V30 41 H -1.1969 -3.6499 1.3795 0
M  V30 42 H 0.9912 -2.6745 1.5188 0
M  V30 43 H 1.1102 -0.3237 1.0108 0
M  V30 44 H -1.1449 -0.0884 -3.5396 0
M  V30 45 H -1.428 -1.4326 3.4771 0
M  V30 46 H -3.6749 -1.9616 2.1284 0
M  V30 47 H 2.9992 -1.564 0.3085 0
M  V30 48 H 3.1236 1.5109 -0.4323 0
M  V30 49 H 0.6118 -1.8619 3.8651 0
M  V30 50 H -1.1028 -4.4801 3.7915 0
M  V30 51 H -4.9102 -3.4567 0.6153 0
M  V30 52 H -3.6401 -2.603 -0.2798 0
M  V30 53 H 3.7099 3.8386 -0.2768 0
M  V30 54 H -0.0538 -3.4554 5.3896 0
M  V30 55 H -3.3654 -4.435 4.7927 0
M  V30 56 H -3.5277 -5.2232 0.808 0
M  V30 57 H 0.8016 2.9492 -2.8646 0
M  V30 58 H 1.3663 3.1928 1.1817 0
M  V30 59 H 0.7702 4.5463 -0.7734 0
M  V30 60 H -4.4755 -2.695 5.0443 0
M  V30 61 H 3.1816 4.8988 -2.6324 0
M  V30 62 H 2.0055 2.0182 -4.818 0
M  V30 63 H 1.5346 3.7072 -5.0951 0
M  V30 64 H 1.7388 6.5933 -1.0836 0
M  V30 65 H 1.7151 5.7544 -3.9971 0
M  V30 66 H 4.0549 2.7515 -4.2145 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 6 10
M  V30 35 1 19 24
M  V30 36 1 28 30
M  V30 37 1 2 35
M  V30 38 1 3 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 7 39
M  V30 42 1 7 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 10 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 16 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 20 51
M  V30 54 1 20 52
M  V30 55 1 22 53
M  V30 56 1 23 54
M  V30 57 1 24 55
M  V30 58 1 25 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 28 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 31 62
M  V30 65 1 31 63
M  V30 66 1 32 64
M  V30 67 1 33 65
M  V30 68 1 34 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 2 3 5 6 8 10 13 14 16 18 22 24 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
192826

>  <DATABASE_ID>
DB03277

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

$$$$
DB02675
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 1.1174 -7.762 -2.8753 0
M  V30 2 C 0.5352 -7.0726 -2.0489 0
M  V30 3 O -0.7847 -6.8261 -2.1812 0
M  V30 4 C 1.1587 -6.4329 -0.7955 0 CFG=1
M  V30 5 N 2.5342 -6.9412 -0.5858 0
M  V30 6 C 1.1628 -4.9168 -0.8499 0
M  V30 7 C 1.64 -4.2211 -1.9706 0
M  V30 8 C 0.7174 -4.1746 0.2539 0
M  V30 9 C 1.6454 -2.8238 -1.9891 0
M  V30 10 C 0.724 -2.7749 0.2317 0
M  V30 11 C 1.1808 -2.0931 -0.894 0
M  V30 12 O 1.2485 -0.7366 -1.0446 0
M  V30 13 C 0.6186 0.0817 -0.0541 0 CFG=1
M  V30 14 O 1.3407 0.1063 1.1906 0
M  V30 15 C 0.453 1.5092 -0.6263 0 CFG=1
M  V30 16 C 2.6606 0.6608 1.0649 0 CFG=1
M  V30 17 O -0.3705 2.2716 0.2813 0
M  V30 18 C 1.8393 2.1575 -0.7579 0 CFG=2
M  V30 19 C 2.5856 2.1174 0.5811 0 CFG=2
M  V30 20 C 3.3382 0.5394 2.4337 0
M  V30 21 C -1.2164 3.1983 -0.391 0 CFG=1
M  V30 22 O 1.7393 3.5186 -1.2038 0
M  V30 23 O 3.8845 2.6892 0.3823 0
M  V30 24 O 2.6572 1.3326 3.404 0
M  V30 25 O -2.3505 2.5308 -0.9659 0
M  V30 26 C -1.6934 4.2926 0.5825 0 CFG=1
M  V30 27 C -3.1844 1.8771 0.0141 0 CFG=1
M  V30 28 O -2.4504 5.3173 -0.0948 0
M  V30 29 C -2.585 3.6817 1.6644 0 CFG=2
M  V30 30 C -3.7308 2.8723 1.047 0 CFG=2
M  V30 31 C -4.3191 1.1861 -0.7531 0
M  V30 32 O -3.1564 4.7161 2.4858 0
M  V30 33 O -4.4227 2.1841 2.0954 0
M  V30 34 O -4.9675 2.1145 -1.6253 0
M  V30 35 H -1.0363 -7.2811 -3.0118 0
M  V30 36 H 0.5578 -6.7798 0.0542 0
M  V30 37 H 3.0938 -6.6708 -1.3956 0
M  V30 38 H 2.5023 -7.9607 -0.6314 0
M  V30 39 H 2.0174 -4.7573 -2.8388 0
M  V30 40 H 0.3687 -4.6839 1.1505 0
M  V30 41 H 2.0188 -2.3028 -2.8675 0
M  V30 42 H 0.3817 -2.2538 1.1203 0
M  V30 43 H -0.3876 -0.2984 0.164 0
M  V30 44 H -0.0232 1.454 -1.6137 0
M  V30 45 H 3.2457 0.0542 0.3622 0
M  V30 46 H 2.4258 1.6338 -1.523 0
M  V30 47 H 2.0553 2.7556 1.2988 0
M  V30 48 H 3.3175 -0.4978 2.7842 0
M  V30 49 H 4.3802 0.8696 2.394 0
M  V30 50 H -0.6943 3.6854 -1.2206 0
M  V30 51 H 2.641 3.8842 -1.0945 0
M  V30 52 H 4.2251 2.9193 1.2682 0
M  V30 53 H 1.7349 1.0101 3.4091 0
M  V30 54 H -0.8402 4.7905 1.056 0
M  V30 55 H -2.6095 1.0922 0.5215 0
M  V30 56 H -2.884 4.9008 -0.8644 0
M  V30 57 H -1.9978 3.0424 2.3339 0
M  V30 58 H -4.4515 3.5567 0.5829 0
M  V30 59 H -3.9154 0.3864 -1.383 0
M  V30 60 H -5.0655 0.7515 -0.082 0
M  V30 61 H -3.2607 5.4923 1.8966 0
M  V30 62 H -4.5823 2.8596 2.7858 0
M  V30 63 H -4.261 2.4674 -2.1978 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 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 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 10 11
M  V30 35 1 18 19
M  V30 36 1 29 30
M  V30 37 1 3 35
M  V30 38 1 4 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 7 39
M  V30 42 1 8 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 13 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 20 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 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 62 1 31 60
M  V30 63 1 32 61
M  V30 64 1 33 62
M  V30 65 1 34 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 4 13 15 16 18 19 21 26 27 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754164

>  <DATABASE_ID>
DB02675

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

$$$$
DB02889
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.1534 -5.7504 0.9566 0
M  V30 2 C -1.267 -6.3159 -0.0061 0 CFG=2
M  V30 3 C -1.7417 -4.4344 1.3886 0 CFG=1
M  V30 4 O 0.0189 -6.4781 0.5742 0
M  V30 5 C -1.21 -5.4357 -1.2674 0 CFG=2
M  V30 6 C -1.6613 -3.4525 0.1997 0 CFG=2
M  V30 7 C -2.7527 -3.9828 2.4486 0
M  V30 8 O -0.3563 -5.9923 -2.2738 0
M  V30 9 C -0.7324 -4.0365 -0.879 0 CFG=2
M  V30 10 O -1.0994 -2.1992 0.6136 0
M  V30 11 O -4.0669 -3.9377 1.8917 0
M  V30 12 O -0.7438 -3.1813 -2.0433 0
M  V30 13 C -2.0387 -1.1216 0.6708 0 CFG=1
M  V30 14 O -1.6856 -0.2537 1.7542 0
M  V30 15 C -2.0806 -0.3184 -0.6433 0 CFG=2
M  V30 16 C -0.3874 0.3413 1.6063 0 CFG=1
M  V30 17 O -2.4428 -1.0998 -1.7908 0
M  V30 18 C -0.7235 0.347 -0.8955 0 CFG=2
M  V30 19 C -0.3081 1.2082 0.3202 0 CFG=2
M  V30 20 C -0.1383 1.1568 2.8724 0
M  V30 21 O -0.8205 1.1696 -2.0752 0
M  V30 22 N 1.039 1.7666 0.0667 0
M  V30 23 C 1.135 3.2218 0.2858 0 CFG=1
M  V30 24 C 2.5976 3.5919 0.3993 0
M  V30 25 C 0.4137 4.0335 -0.8359 0 CFG=2
M  V30 26 C 3.1815 4.6415 -0.2171 0
M  V30 27 O 0.6904 3.4773 -2.1356 0
M  V30 28 C 0.856 5.5041 -0.8252 0 CFG=2
M  V30 29 C 2.3825 5.6036 -1.0686 0 CFG=2
M  V30 30 C 4.6512 4.9606 -0.1343 0
M  V30 31 O 0.4667 6.144 0.3993 0
M  V30 32 O 2.7101 5.3336 -2.4289 0
M  V30 33 O 5.3016 4.145 0.8328 0
M  V30 34 H -1.6398 -7.3091 -0.2806 0
M  V30 35 H -0.7655 -4.5029 1.8858 0
M  V30 36 H 0.0217 -7.3653 0.9709 0
M  V30 37 H -2.2151 -5.3679 -1.7036 0
M  V30 38 H -2.6517 -3.3109 -0.2528 0
M  V30 39 H -2.7782 -4.6946 3.2807 0
M  V30 40 H -2.5088 -2.996 2.8513 0
M  V30 41 H -0.5518 -5.5136 -3.099 0
M  V30 42 H 0.3062 -4.0474 -0.5252 0
M  V30 43 H -4.2493 -4.8442 1.579 0
M  V30 44 H 0.0898 -3.3762 -2.5153 0
M  V30 45 H -3.0397 -1.506 0.8939 0
M  V30 46 H -2.8425 0.4663 -0.5581 0
M  V30 47 H 0.3636 -0.4582 1.5715 0
M  V30 48 H -1.7625 -1.8027 -1.8975 0
M  V30 49 H 0.0367 -0.4133 -1.1136 0
M  V30 50 H -1.0476 2.0158 0.4039 0
M  V30 51 H -0.8583 1.9784 2.9558 0
M  V30 52 H -0.274 0.5301 3.761 0
M  V30 53 H 0.8735 1.5708 2.8991 0
M  V30 54 H -1.3644 0.6573 -2.7078 0
M  V30 55 H 1.73 1.2853 0.6397 0
M  V30 56 H 0.687 3.4786 1.2545 0
M  V30 57 H 3.214 2.951 1.0269 0
M  V30 58 H -0.6706 3.9825 -0.6827 0
M  V30 59 H 0.4056 2.5347 -2.0628 0
M  V30 60 H 0.3423 6.0276 -1.6407 0
M  V30 61 H 2.6989 6.6293 -0.8444 0
M  V30 62 H 5.127 4.7941 -1.1063 0
M  V30 63 H 4.7985 6.0042 0.1617 0
M  V30 64 H 1.1648 5.9829 1.0591 0
M  V30 65 H 2.1788 4.5424 -2.6742 0
M  V30 66 H 6.2538 4.3112 0.7318 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 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 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 6 9
M  V30 34 1 18 19
M  V30 35 1 28 29
M  V30 36 1 2 34
M  V30 37 1 3 35
M  V30 38 1 4 36
M  V30 39 1 5 37
M  V30 40 1 6 38
M  V30 41 1 7 39
M  V30 42 1 7 40
M  V30 43 1 8 41
M  V30 44 1 9 42
M  V30 45 1 11 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 15 46
M  V30 49 1 16 47
M  V30 50 1 17 48
M  V30 51 1 18 49
M  V30 52 1 19 50
M  V30 53 1 20 51
M  V30 54 1 20 52
M  V30 55 1 20 53
M  V30 56 1 21 54
M  V30 57 1 22 55
M  V30 58 1 23 56
M  V30 59 1 24 57
M  V30 60 1 25 58
M  V30 61 1 27 59
M  V30 62 1 28 60
M  V30 63 1 29 61
M  V30 64 1 30 62
M  V30 65 1 30 63
M  V30 66 1 31 64
M  V30 67 1 32 65
M  V30 68 1 33 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 2 3 5 6 9 13 15 16 18 19 23 25 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449164

>  <DATABASE_ID>
DB02889

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

$$$$
DB02772
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 0.3182 -0.9549 1.3531 0
M  V30 2 C -0.8292 -0.7393 0.5175 0 CFG=2
M  V30 3 C 0.6791 0.211 2.1205 0 CFG=1
M  V30 4 O -0.5444 0.2922 -0.4243 0
M  V30 5 C -2.0527 -0.3603 1.3722 0 CFG=2
M  V30 6 C -0.4742 0.6213 3.053 0 CFG=2
M  V30 7 C 1.9556 -0.1292 2.897 0
M  V30 8 C -0.5389 -0.1167 -1.7952 0 CFG=2
M  V30 9 O -3.2102 -0.106 0.5648 0
M  V30 10 C -1.7341 0.8711 2.2185 0 CFG=2
M  V30 11 O -0.1836 1.8124 3.7908 0
M  V30 12 O 1.7099 -1.1823 3.8267 0
M  V30 13 O 0.3817 -1.2158 -1.9915 0
M  V30 14 C 0.0511 1.0408 -2.6329 0 CFG=1
M  V30 15 C -1.9409 -0.5174 -2.301 0
M  V30 16 O -2.8527 1.144 3.0804 0
M  V30 17 C 1.6582 -0.6551 -2.4007 0 CFG=1
M  V30 18 O -0.3636 2.3588 -2.2757 0
M  V30 19 C 1.5302 0.8613 -2.3463 0 CFG=1
M  V30 20 O -1.9155 -0.8969 -3.679 0
M  V30 21 C 2.7547 -1.1825 -1.4793 0
M  V30 22 O 2.3421 1.5174 -3.3111 0
M  V30 23 O 2.7909 -2.609 -1.5358 0
M  V30 24 H -1.036 -1.6907 0.0167 0
M  V30 25 H 0.9299 1.034 1.439 0
M  V30 26 H -2.3064 -1.1958 2.0366 0
M  V30 27 H -0.6962 -0.1683 3.782 0
M  V30 28 H 2.7447 -0.4667 2.217 0
M  V30 29 H 2.3271 0.7367 3.4525 0
M  V30 30 H -3.8502 0.316 1.1751 0
M  V30 31 H -1.6213 1.7628 1.5898 0
M  V30 32 H 0.418 1.5557 4.5156 0
M  V30 33 H 1.4602 -1.9576 3.2876 0
M  V30 34 H -0.1284 0.9145 -3.7073 0
M  V30 35 H -2.3414 -1.3706 -1.746 0
M  V30 36 H -2.6471 0.3107 -2.1832 0
M  V30 37 H -2.5327 1.8364 3.6941 0
M  V30 38 H 1.8414 -1.0096 -3.4223 0
M  V30 39 H -1.3371 2.3607 -2.2478 0
M  V30 40 H 1.792 1.2662 -1.3611 0
M  V30 41 H -1.3136 -1.663 -3.7417 0
M  V30 42 H 3.7372 -0.8008 -1.7714 0
M  V30 43 H 2.5645 -0.9062 -0.4377 0
M  V30 44 H 2.0251 2.4414 -3.3403 0
M  V30 45 H 1.8662 -2.9018 -1.429 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 17 19
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 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 15 36
M  V30 38 1 16 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 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 14 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5988

>  <DATABASE_ID>
DB02772

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

$$$$
DB02629
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 93 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.0 -4.2664 -3.3798 0
M  V30 2 C 1.2568 -4.689 -3.1791 0
M  V30 3 C 2.3052 -3.7652 -3.1359 0
M  V30 4 C 1.4857 -6.0522 -3.0161 0
M  V30 5 C 3.6085 -4.2399 -2.9306 0
M  V30 6 C 2.0338 -2.2965 -3.3102 0
M  V30 7 C 2.7839 -6.5134 -2.8081 0
M  V30 8 C 3.8443 -5.6076 -2.7664 0
M  V30 9 O 1.1303 -1.8247 -2.3082 0
M  V30 10 C 1.7703 -1.4945 -1.0684 0 CFG=1
M  V30 11 C 2.5565 -0.166 -1.0962 0
M  V30 12 C 0.6783 -1.4023 0.019 0 CFG=2
M  V30 13 O 2.5402 0.5899 -2.0646 0
M  V30 14 N 3.2832 0.0933 0.0393 0
M  V30 15 O 0.1907 -2.732 0.2959 0
M  V30 16 C -0.5206 -0.5121 -0.4034 0 CFG=1
M  V30 17 C 4.0227 1.322 0.2436 0 CFG=1
M  V30 18 O -1.2977 -1.2268 -1.3918 0
M  V30 19 C -1.3839 -0.1565 0.8261 0 CFG=1
M  V30 20 C 3.2215 2.4058 0.9199 0
M  V30 21 C 5.1601 1.1208 1.2864 0 CFG=2
M  V30 22 O -0.5238 0.4888 1.7708 0
M  V30 23 C -2.5616 0.7738 0.449 0
M  V30 24 C 3.9941 3.065 1.888 0
M  V30 25 C 1.9208 2.8116 0.665 0
M  V30 26 O 4.7729 0.135 2.2716 0
M  V30 27 C 5.3737 2.4815 1.9709 0
M  V30 28 C -0.9302 0.2801 3.1179 0
M  V30 29 O -2.8334 1.804 1.0649 0
M  V30 30 N -3.3331 0.3287 -0.5978 0
M  V30 31 C 3.485 4.1296 2.6141 0
M  V30 32 C 1.3904 3.8673 1.4093 0
M  V30 33 C -0.0636 1.1207 4.0107 0
M  V30 34 C -4.5276 1.0261 -1.0044 0 CFG=1
M  V30 35 C 2.1678 4.5235 2.3745 0
M  V30 36 C 1.2826 0.8014 4.2087 0
M  V30 37 C -0.5839 2.2516 4.6564 0
M  V30 38 C -5.064 0.5535 -2.3292 0
M  V30 39 C -5.7466 0.7489 -0.0697 0 CFG=2
M  V30 40 F 1.826 -0.2539 3.5824 0
M  V30 41 C 2.0903 1.5614 5.0516 0
M  V30 42 C 0.2226 3.0211 5.4993 0
M  V30 43 C -6.4633 0.4801 -2.2978 0
M  V30 44 C -4.3645 0.2654 -3.4921 0
M  V30 45 O -5.7179 -0.5846 0.4805 0
M  V30 46 C -6.9988 0.8904 -0.9556 0
M  V30 47 C 1.5579 2.6731 5.7019 0
M  V30 48 C -7.1869 0.1098 -3.4193 0
M  V30 49 C -5.0856 -0.1215 -4.6235 0
M  V30 50 C -6.4865 -0.1997 -4.5868 0
M  V30 51 H 0.6503 -6.7443 -3.0513 0
M  V30 52 H 4.4493 -3.5501 -2.8952 0
M  V30 53 H 2.9583 -1.7083 -3.3194 0
M  V30 54 H 1.5539 -2.1449 -4.2838 0
M  V30 55 H 2.9697 -7.5767 -2.6786 0
M  V30 56 H 4.8578 -5.968 -2.605 0
M  V30 57 H 2.465 -2.2987 -0.7946 0
M  V30 58 H 1.1256 -1.0444 0.9503 0
M  V30 59 H 3.3109 -0.5685 0.8091 0
M  V30 60 H -0.3261 -2.9962 -0.4919 0
M  V30 61 H -0.1629 0.416 -0.8637 0
M  V30 62 H 4.418 1.7076 -0.7034 0
M  V30 63 H -0.664 -1.4465 -2.1132 0
M  V30 64 H -1.8183 -1.0736 1.247 0
M  V30 65 H 6.0764 0.745 0.8209 0
M  V30 66 H 1.3149 2.3258 -0.0921 0
M  V30 67 H 3.9791 0.4807 2.7271 0
M  V30 68 H 6.068 3.1084 1.4022 0
M  V30 69 H 5.7041 2.3759 3.0083 0
M  V30 70 H -0.812 -0.778 3.3809 0
M  V30 71 H -1.9862 0.5428 3.2489 0
M  V30 72 H -3.013 -0.4905 -1.1135 0
M  V30 73 H 4.0849 4.6428 3.3586 0
M  V30 74 H 0.3623 4.1805 1.2394 0
M  V30 75 H -4.3345 2.1045 -1.0646 0
M  V30 76 H 1.7346 5.3431 2.9424 0
M  V30 77 H -1.6212 2.5425 4.4994 0
M  V30 78 H -5.7717 1.4339 0.7835 0
M  V30 79 H 3.1299 1.2857 5.1928 0
M  V30 80 H -0.1928 3.8956 5.9943 0
M  V30 81 H -3.2818 0.3423 -3.5302 0
M  V30 82 H -5.4644 -1.1809 -0.2466 0
M  V30 83 H -7.3337 1.9317 -1.0038 0
M  V30 84 H -7.8132 0.236 -0.6313 0
M  V30 85 H 2.1838 3.2734 6.3565 0
M  V30 86 H -8.2713 0.0615 -3.3974 0
M  V30 87 H -4.5582 -0.3566 -5.5451 0
M  V30 88 H -7.0312 -0.4963 -5.4801 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 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 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 2 25 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 2 37 42
M  V30 42 2 38 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 1 39 46
M  V30 46 2 41 47
M  V30 47 1 43 48
M  V30 48 2 44 49
M  V30 49 2 48 50
M  V30 50 1 7 8
M  V30 51 1 24 27
M  V30 52 1 32 35
M  V30 53 1 42 47
M  V30 54 1 43 46
M  V30 55 1 49 50
M  V30 56 1 4 51
M  V30 57 1 5 52
M  V30 58 1 6 53
M  V30 59 1 6 54
M  V30 60 1 7 55
M  V30 61 1 8 56
M  V30 62 1 10 57
M  V30 63 1 12 58
M  V30 64 1 14 59
M  V30 65 1 15 60
M  V30 66 1 16 61
M  V30 67 1 17 62
M  V30 68 1 18 63
M  V30 69 1 19 64
M  V30 70 1 21 65
M  V30 71 1 25 66
M  V30 72 1 26 67
M  V30 73 1 27 68
M  V30 74 1 27 69
M  V30 75 1 28 70
M  V30 76 1 28 71
M  V30 77 1 30 72
M  V30 78 1 31 73
M  V30 79 1 32 74
M  V30 80 1 34 75
M  V30 81 1 35 76
M  V30 82 1 37 77
M  V30 83 1 39 78
M  V30 84 1 41 79
M  V30 85 1 42 80
M  V30 86 1 44 81
M  V30 87 1 45 82
M  V30 88 1 46 83
M  V30 89 1 46 84
M  V30 90 1 47 85
M  V30 91 1 48 86
M  V30 92 1 49 87
M  V30 93 1 50 88
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 10 12 16 17 19 21 34 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445306

>  <DATABASE_ID>
DB02629

>  <SMILES>
O[C@H]([C@@H](O)[C@@H](OCC1=C(F)C=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1F)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

$$$$
DB02651
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.2461 -3.0792 -4.4129 0
M  V30 2 O 4.9877 -1.7777 -4.3392 0
M  V30 3 O 3.0209 -2.9378 -5.4561 0
M  V30 4 O 5.1364 -4.17 -5.2002 0
M  V30 5 C 3.6103 -3.8197 -2.8935 0
M  V30 6 F 3.1168 -5.012 -3.337 0
M  V30 7 F 4.7629 -4.1118 -2.2252 0
M  V30 8 C 2.6273 -3.0207 -2.0822 0
M  V30 9 C 3.0717 -2.0328 -1.1967 0
M  V30 10 C 1.2512 -3.2245 -2.2216 0
M  V30 11 C 2.1613 -1.2718 -0.4549 0
M  V30 12 C 0.3445 -2.4658 -1.4772 0
M  V30 13 C 0.7839 -1.4847 -0.5706 0
M  V30 14 C -0.2791 -0.7019 0.1856 0
M  V30 15 C 0.0532 0.1255 1.483 0
M  V30 16 N 0.8282 -0.7559 2.4167 0
M  V30 17 C 0.7968 1.4778 1.1907 0
M  V30 18 C -1.2997 0.5004 2.2128 0
M  V30 19 N 2.0677 -0.3977 2.8339 0
M  V30 20 C 0.4852 -1.9887 2.9505 0
M  V30 21 C 1.0295 1.9539 -0.1156 0
M  V30 22 C 1.2087 2.317 2.2569 0
M  V30 23 C -2.2992 1.3347 1.4316 0
M  V30 24 N 2.5365 -1.3405 3.6325 0
M  V30 25 C 1.6 -2.3253 3.7166 0
M  V30 26 C -0.6256 -2.8415 2.8601 0
M  V30 27 C 1.6537 3.1839 -0.3345 0
M  V30 28 C 1.8371 3.5467 2.03 0
M  V30 29 C -2.2862 2.7325 1.5159 0
M  V30 30 C -3.265 0.7204 0.6231 0
M  V30 31 C 1.6303 -3.5346 4.4264 0
M  V30 32 C -0.5796 -4.0462 3.574 0
M  V30 33 F 1.8532 3.5978 -1.5936 0
M  V30 34 C 2.0562 3.9734 0.7301 0
M  V30 35 C -3.1966 3.5002 0.7863 0
M  V30 36 C -4.1736 1.4874 -0.1101 0
M  V30 37 C 0.5281 -4.3901 4.3463 0
M  V30 38 F 2.6521 5.1535 0.513 0
M  V30 39 C -4.1453 2.8857 -0.0407 0
M  V30 40 C -5.11 3.7199 -0.8412 0
M  V30 41 P -4.441 4.758 -2.1601 0
M  V30 42 F -5.7865 4.6325 -0.0865 0
M  V30 43 F -6.0584 2.9928 -1.4992 0
M  V30 44 O -3.4488 5.8265 -1.809 0
M  V30 45 O -5.6594 5.3966 -3.0021 0
M  V30 46 O -3.8128 3.7917 -3.2907 0
M  V30 47 H 3.243 -2.358 -6.2075 0
M  V30 48 H 5.6993 -3.7699 -5.887 0
M  V30 49 H 4.1382 -1.8443 -1.0713 0
M  V30 50 H 0.8743 -3.979 -2.911 0
M  V30 51 H 2.575 -0.5189 0.2111 0
M  V30 52 H -0.7199 -2.6514 -1.6121 0
M  V30 53 H -1.045 -1.4402 0.4545 0
M  V30 54 H -0.7709 -0.055 -0.5519 0
M  V30 55 H -1.0903 1.0141 3.1619 0
M  V30 56 H -1.8312 -0.4053 2.5257 0
M  V30 57 H 0.7407 1.4009 -1.0033 0
M  V30 58 H 1.0586 2.0129 3.2933 0
M  V30 59 H -1.5012 -2.6088 2.2664 0
M  V30 60 H 2.1581 4.1664 2.8617 0
M  V30 61 H -1.5687 3.245 2.1536 0
M  V30 62 H -3.326 -0.3636 0.555 0
M  V30 63 H 2.4993 -3.7952 5.021 0
M  V30 64 H -1.4254 -4.7299 3.5225 0
M  V30 65 H -3.1574 4.5866 0.8707 0
M  V30 66 H -4.91 0.9844 -0.736 0
M  V30 67 H 0.5397 -5.3326 4.8888 0
M  V30 68 H -5.3792 6.1401 -3.5656 0
M  V30 69 H -3.2465 4.2764 -3.9191 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 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 15 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 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 27 33
M  V30 33 2 27 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 2 31 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 1 12 13
M  V30 47 1 24 25
M  V30 48 1 28 34
M  V30 49 1 32 37
M  V30 50 1 36 39
M  V30 51 1 3 47
M  V30 52 1 4 48
M  V30 53 1 9 49
M  V30 54 1 10 50
M  V30 55 1 11 51
M  V30 56 1 12 52
M  V30 57 1 14 53
M  V30 58 1 14 54
M  V30 59 1 18 55
M  V30 60 1 18 56
M  V30 61 1 21 57
M  V30 62 1 22 58
M  V30 63 1 26 59
M  V30 64 1 28 60
M  V30 65 1 29 61
M  V30 66 1 30 62
M  V30 67 1 31 63
M  V30 68 1 32 64
M  V30 69 1 35 65
M  V30 70 1 36 66
M  V30 71 1 37 67
M  V30 72 1 45 68
M  V30 73 1 46 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448024

>  <DATABASE_ID>
DB02651

>  <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1

$$$$
DB02686
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0497 -1.6552 0.5515 0
M  V30 2 C -1.5687 -1.8812 -0.7787 0 CFG=1
M  V30 3 C -1.267 -2.2191 1.628 0 CFG=1
M  V30 4 O -0.3583 -1.1741 -1.0411 0
M  V30 5 C -1.3487 -3.3829 -1.0411 0 CFG=2
M  V30 6 C -0.8873 -3.6988 1.4177 0 CFG=2
M  V30 7 C -0.0718 -1.3211 1.9812 0
M  V30 8 C -0.5946 0.2076 -1.3184 0
M  V30 9 O -2.6066 -4.0804 -0.9828 0
M  V30 10 C -0.3624 -3.9532 -0.0048 0 CFG=2
M  V30 11 O -2.0937 -4.4709 1.6003 0
M  V30 12 O -0.54 -0.0166 2.3329 0
M  V30 13 C 0.7556 0.9009 -1.453 0
M  V30 14 O 0.9613 -3.4336 -0.1442 0
M  V30 15 C -1.8433 -5.7914 2.1025 0 CFG=1
M  V30 16 C 0.5978 2.3901 -1.7509 0
M  V30 17 O -2.0209 -5.7987 3.521 0
M  V30 18 C -2.7834 -6.8003 1.4128 0 CFG=2
M  V30 19 C 1.9574 3.0781 -1.8819 0
M  V30 20 C -3.363 -5.4437 3.9087 0 CFG=1
M  V30 21 O -2.5706 -6.801 -0.0051 0
M  V30 22 C -4.2367 -6.4837 1.783 0 CFG=2
M  V30 23 C 1.7996 4.5701 -2.1795 0
M  V30 24 C -4.3847 -6.4261 3.311 0 CFG=2
M  V30 25 C -3.4056 -5.4281 5.4409 0
M  V30 26 O -5.1212 -7.4936 1.2747 0
M  V30 27 C 3.1593 5.2582 -2.3104 0
M  V30 28 O -5.7317 -6.0447 3.6167 0
M  V30 29 O -3.1411 -6.7279 5.9644 0
M  V30 30 C 3.0015 6.7502 -2.608 0
M  V30 31 C 4.3612 7.4383 -2.7389 0
M  V30 32 C 4.2034 8.9303 -3.0366 0
M  V30 33 C 5.5621 9.6179 -3.1674 0
M  V30 34 C 5.4097 11.1013 -3.4635 0
M  V30 35 H -2.3565 -1.5321 -1.458 0
M  V30 36 H -1.9495 -2.1721 2.4873 0
M  V30 37 H -0.9328 -3.5186 -2.0458 0
M  V30 38 H -0.1463 -3.9813 2.1765 0
M  V30 39 H 0.4712 -1.7199 2.8436 0
M  V30 40 H 0.6383 -1.2008 1.1637 0
M  V30 41 H -1.1747 0.6612 -0.5078 0
M  V30 42 H -1.1601 0.2958 -2.2531 0
M  V30 43 H -3.0371 -3.7815 -0.1534 0
M  V30 44 H -0.2914 -5.0342 -0.1678 0
M  V30 45 H -1.2688 0.1873 1.7179 0
M  V30 46 H 1.3302 0.7578 -0.5293 0
M  V30 47 H 1.3364 0.4136 -2.246 0
M  V30 48 H 0.9172 -2.5871 -0.6363 0
M  V30 49 H -0.8103 -6.0912 1.8896 0
M  V30 50 H 0.0212 2.866 -0.9483 0
M  V30 51 H 0.0287 2.5208 -2.6793 0
M  V30 52 H -2.5464 -7.8129 1.7612 0
M  V30 53 H 2.534 2.6023 -2.6843 0
M  V30 54 H 2.5263 2.947 -0.9533 0
M  V30 55 H -3.5817 -4.4212 3.575 0
M  V30 56 H -2.8474 -5.9344 -0.3653 0
M  V30 57 H -4.5611 -5.5438 1.3202 0
M  V30 58 H 1.2229 5.0459 -1.3769 0
M  V30 59 H 1.2306 4.7012 -3.1079 0
M  V30 60 H -4.2347 -7.4394 3.7053 0
M  V30 61 H -2.6428 -4.7516 5.8409 0
M  V30 62 H -4.3824 -5.1027 5.8105 0
M  V30 63 H -5.999 -7.2813 1.6465 0
M  V30 64 H 3.7359 4.7825 -3.1129 0
M  V30 65 H 3.7282 5.127 -1.3819 0
M  V30 66 H -5.9128 -6.3587 4.5233 0
M  V30 67 H -2.2531 -6.9702 5.6383 0
M  V30 68 H 2.4248 7.2259 -1.8054 0
M  V30 69 H 2.4325 6.8814 -3.5365 0
M  V30 70 H 4.9378 6.9626 -3.5414 0
M  V30 71 H 4.9301 7.3072 -1.8104 0
M  V30 72 H 3.6266 9.4063 -2.2341 0
M  V30 73 H 3.6343 9.0617 -3.965 0
M  V30 74 H 6.1335 9.4932 -2.2402 0
M  V30 75 H 6.1412 9.1485 -3.9711 0
M  V30 76 H 6.3932 11.573 -3.5531 0
M  V30 77 H 4.8697 11.2605 -4.4024 0
M  V30 78 H 4.862 11.6072 -2.6619 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 6 10
M  V30 35 1 22 24
M  V30 36 1 2 35
M  V30 37 1 3 36
M  V30 38 1 5 37
M  V30 39 1 6 38
M  V30 40 1 7 39
M  V30 41 1 7 40
M  V30 42 1 8 41
M  V30 43 1 8 42
M  V30 44 1 9 43
M  V30 45 1 10 44
M  V30 46 1 12 45
M  V30 47 1 13 46
M  V30 48 1 13 47
M  V30 49 1 14 48
M  V30 50 1 15 49
M  V30 51 1 16 50
M  V30 52 1 16 51
M  V30 53 1 18 52
M  V30 54 1 19 53
M  V30 55 1 19 54
M  V30 56 1 20 55
M  V30 57 1 21 56
M  V30 58 1 22 57
M  V30 59 1 23 58
M  V30 60 1 23 59
M  V30 61 1 24 60
M  V30 62 1 25 61
M  V30 63 1 25 62
M  V30 64 1 26 63
M  V30 65 1 27 64
M  V30 66 1 27 65
M  V30 67 1 28 66
M  V30 68 1 29 67
M  V30 69 1 30 68
M  V30 70 1 30 69
M  V30 71 1 31 70
M  V30 72 1 31 71
M  V30 73 1 32 72
M  V30 74 1 32 73
M  V30 75 1 33 74
M  V30 76 1 33 75
M  V30 77 1 34 76
M  V30 78 1 34 77
M  V30 79 1 34 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 10 15 18 20 22 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447793

>  <DATABASE_ID>
DB02686

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

$$$$
DB03190
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.079 0.079 -2.3746 0
M  V30 2 C 0.8033 0.8337 -1.7411 0
M  V30 3 O 1.8284 0.4326 -0.9367 0
M  V30 4 C 0.7156 2.3412 -1.732 0
M  V30 5 C 1.9596 -0.993 -0.8299 0
M  V30 6 C -0.4551 2.8486 -2.5717 0
M  V30 7 C 2.9743 -1.3234 0.2628 0 CFG=1
M  V30 8 C -0.5377 4.3753 -2.5469 0
M  V30 9 O 2.4739 -0.9002 1.5601 0
M  V30 10 C 3.2429 -2.8293 0.3482 0 CFG=1
M  V30 11 C -1.7103 4.8828 -3.3879 0
M  V30 12 C 2.4041 -2.0608 2.403 0 CFG=2
M  V30 13 O 4.3807 -3.2513 -0.3949 0
M  V30 14 C 3.4971 -2.984 1.8344 0 CFG=1
M  V30 15 C -1.793 6.41 -3.363 0
M  V30 16 O 1.1338 -2.717 2.2641 0
M  V30 17 C 2.7066 -1.7585 3.8825 0
M  V30 18 O 3.4347 -4.3329 2.2875 0
M  V30 19 C -2.9648 6.9171 -4.2034 0
M  V30 20 C -0.0092 -1.8925 2.5009 0 CFG=1
M  V30 21 O 2.5541 -2.9305 4.6956 0
M  V30 22 C -3.0506 8.435 -4.1813 0
M  V30 23 O -0.7866 -1.828 1.2945 0
M  V30 24 C -0.8767 -2.4477 3.6536 0 CFG=2
M  V30 25 C -1.2494 -3.1233 0.8647 0 CFG=1
M  V30 26 O -0.177 -2.4461 4.9001 0
M  V30 27 C -1.3913 -3.843 3.2809 0 CFG=2
M  V30 28 C -2.1347 -3.7766 1.9385 0 CFG=2
M  V30 29 C -2.0018 -2.9263 -0.4572 0
M  V30 30 O -2.3021 -4.3352 4.2773 0
M  V30 31 O -2.5235 -5.1061 1.5691 0
M  V30 32 O -3.1566 -2.1126 -0.2625 0
M  V30 33 H 1.6568 2.7405 -2.1259 0
M  V30 34 H 0.5941 2.6701 -0.6937 0
M  V30 35 H 2.3034 -1.3857 -1.7935 0
M  V30 36 H 0.9872 -1.4283 -0.5803 0
M  V30 37 H -1.3925 2.4212 -2.1941 0
M  V30 38 H -0.345 2.5012 -3.6066 0
M  V30 39 H 3.8986 -0.7607 0.0846 0
M  V30 40 H 0.3988 4.8 -2.9282 0
M  V30 41 H -0.6516 4.7203 -1.512 0
M  V30 42 H 2.3879 -3.439 0.0322 0
M  V30 43 H -2.6469 4.458 -3.0066 0
M  V30 44 H -1.5964 4.538 -4.4228 0
M  V30 45 H 4.1669 -3.1837 -1.3428 0
M  V30 46 H 4.4997 -2.6057 2.0751 0
M  V30 47 H -0.8565 6.8351 -3.7442 0
M  V30 48 H -1.9068 6.7551 -2.328 0
M  V30 49 H 2.0348 -0.9891 4.2748 0
M  V30 50 H 3.7243 -1.3728 4.0073 0
M  V30 51 H 4.0042 -4.8436 1.6793 0
M  V30 52 H -2.8539 6.5783 -5.24 0
M  V30 53 H -3.9042 6.4985 -3.8237 0
M  V30 54 H 0.286 -0.8668 2.7475 0
M  V30 55 H 2.9396 -3.6847 4.1994 0
M  V30 56 H -3.8952 8.7758 -4.7884 0
M  V30 57 H -3.1943 8.8051 -3.1611 0
M  V30 58 H -2.1382 8.8854 -4.5852 0
M  V30 59 H -1.7426 -1.7889 3.7954 0
M  V30 60 H -0.3866 -3.7647 0.6444 0
M  V30 61 H 0.6237 -3.0038 4.8173 0
M  V30 62 H -0.5679 -4.5663 3.2449 0
M  V30 63 H -3.0561 -3.1997 2.0916 0
M  V30 64 H -1.3657 -2.4249 -1.1941 0
M  V30 65 H -2.3257 -3.883 -0.8769 0
M  V30 66 H -2.6491 -5.1736 3.9174 0
M  V30 67 H -3.2866 -5.0149 0.9672 0
M  V30 68 H -2.8189 -1.2448 0.0325 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 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 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 12 14
M  V30 33 1 27 28
M  V30 34 1 4 33
M  V30 35 1 4 34
M  V30 36 1 5 35
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 6 38
M  V30 40 1 7 39
M  V30 41 1 8 40
M  V30 42 1 8 41
M  V30 43 1 10 42
M  V30 44 1 11 43
M  V30 45 1 11 44
M  V30 46 1 13 45
M  V30 47 1 14 46
M  V30 48 1 15 47
M  V30 49 1 15 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 19 53
M  V30 55 1 20 54
M  V30 56 1 21 55
M  V30 57 1 22 56
M  V30 58 1 22 57
M  V30 59 1 22 58
M  V30 60 1 24 59
M  V30 61 1 25 60
M  V30 62 1 26 61
M  V30 63 1 27 62
M  V30 64 1 28 63
M  V30 65 1 29 64
M  V30 66 1 29 65
M  V30 67 1 30 66
M  V30 68 1 31 67
M  V30 69 1 32 68
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 10 12 14 20 24 25 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447970

>  <DATABASE_ID>
DB03190

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

$$$$
DB02743
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 -0.1591 0.0795 -1.9912 0
M  V30 2 C -0.5434 0.4616 -0.6738 0 CFG=1
M  V30 3 C -1.258 0.1018 -2.9218 0 CFG=1
M  V30 4 O 0.6244 0.4953 0.1513 0
M  V30 5 C -1.1663 1.865 -0.6289 0 CFG=2
M  V30 6 C -1.8783 1.5066 -3.0242 0 CFG=1
M  V30 7 C -0.7168 -0.3947 -4.2636 0
M  V30 8 C 0.8472 -0.7008 0.8944 0 CFG=2
M  V30 9 O -1.6653 2.1308 0.6982 0
M  V30 10 C -2.3192 1.9616 -1.6298 0 CFG=2
M  V30 11 O -0.9506 2.4898 -3.5084 0
M  V30 12 O -0.2709 -1.7425 -4.1247 0
M  V30 13 C -0.0618 -0.7709 2.1401 0 CFG=2
M  V30 14 C 2.3316 -0.8346 1.2718 0 CFG=2
M  V30 15 O -2.7772 3.3215 -1.6738 0
M  V30 16 O -0.3139 0.5208 2.7105 0
M  V30 17 C 0.5365 -1.6569 3.2398 0 CFG=1
M  V30 18 O 2.6316 -2.0184 2.0403 0
M  V30 19 C 2.9027 0.3817 2.0175 0
M  V30 20 O -0.5057 -2.3184 3.9709 0
M  V30 21 C 1.5147 -2.6747 2.6342 0 CFG=1
M  V30 22 O 4.2971 0.175 2.2626 0
M  V30 23 O 1.9914 -3.5486 3.6513 0
M  V30 24 H -1.2639 -0.2678 -0.2824 0
M  V30 25 H -2.0074 -0.6149 -2.5606 0
M  V30 26 H -0.4077 2.6303 -0.833 0
M  V30 27 H -2.7354 1.5142 -3.7067 0
M  V30 28 H -1.4916 -0.3721 -5.0354 0
M  V30 29 H 0.1399 0.1971 -4.6006 0
M  V30 30 H 0.6167 -1.5678 0.2584 0
M  V30 31 H -2.17 2.9668 0.6154 0
M  V30 32 H -3.165 1.3575 -1.2809 0
M  V30 33 H -0.7451 2.2941 -4.4399 0
M  V30 34 H 0.4024 -1.7267 -3.417 0
M  V30 35 H -1.0455 -1.1542 1.8446 0
M  V30 36 H 2.9144 -0.9327 0.347 0
M  V30 37 H -2.1455 3.7879 -2.2611 0
M  V30 38 H -0.6125 1.1186 1.989 0
M  V30 39 H 1.0704 -1.0467 3.9787 0
M  V30 40 H 2.7939 1.3009 1.4351 0
M  V30 41 H 2.4308 0.5265 2.992 0
M  V30 42 H -1.0612 -1.6039 4.3408 0
M  V30 43 H 1.018 -3.3047 1.8879 0
M  V30 44 H 4.3786 -0.7546 2.556 0
M  V30 45 H 1.3478 -3.4844 4.3814 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 18 21
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 8 10 13 14 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448925

>  <DATABASE_ID>
DB02743

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

$$$$
DB03235
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.8885 4.3655 -1.5857 0
M  V30 2 N -3.789 3.1313 -1.605 0 CHG=1
M  V30 3 O -4.6604 2.3455 -1.2073 0 CHG=-1
M  V30 4 C -2.5552 2.5536 -2.1532 0
M  V30 5 C -1.6256 3.3911 -2.7902 0
M  V30 6 C -2.3293 1.1757 -2.029 0
M  V30 7 C -0.4485 2.8464 -3.2985 0
M  V30 8 C -1.1587 0.6305 -2.5607 0
M  V30 9 O 0.5594 3.5329 -3.916 0
M  V30 10 C -0.2218 1.4713 -3.1798 0
M  V30 11 C -0.8385 -0.8198 -2.4627 0
M  V30 12 C 0.4202 4.9546 -4.0861 0 CFG=1
M  V30 13 O 0.332 -1.1826 -2.4744 0
M  V30 14 N -1.9048 -1.6893 -2.3801 0
M  V30 15 O 0.4047 5.6683 -2.8485 0
M  V30 16 C 1.577 5.4342 -4.9846 0 CFG=2
M  V30 17 C -1.718 -3.1229 -2.257 0
M  V30 18 C 1.6299 5.536 -2.0925 0 CFG=1
M  V30 19 O 1.6594 4.6869 -6.2115 0
M  V30 20 C 2.9112 5.2998 -4.2436 0 CFG=2
M  V30 21 C -1.902 -3.6186 -0.8228 0
M  V30 22 C 2.8527 6.0107 -2.8906 0 CFG=1
M  V30 23 C 1.4489 6.3392 -0.8008 0
M  V30 24 O 3.9589 5.8882 -5.0338 0
M  V30 25 C -0.762 -3.1764 0.1046 0
M  V30 26 O 2.7894 7.4252 -3.1238 0
M  V30 27 O 0.3641 5.7862 -0.0496 0
M  V30 28 N -0.9667 -3.614 1.4985 0
M  V30 29 C -0.0025 -2.9229 2.3846 0
M  V30 30 C -0.783 -5.0712 1.6599 0
M  V30 31 C -0.1171 -3.3702 3.8608 0
M  V30 32 C -0.9044 -5.5189 3.1355 0
M  V30 33 N 0.0548 -4.8289 4.0238 0
M  V30 34 C -0.1443 -5.2623 5.4168 0
M  V30 35 C 0.9544 -4.7646 6.3661 0
M  V30 36 C 0.7877 -5.3803 7.7558 0
M  V30 37 N 1.8128 -4.8797 8.6655 0
M  V30 38 H -1.8292 4.4559 -2.8638 0
M  V30 39 H -3.0407 0.5496 -1.497 0
M  V30 40 H 0.702 1.0457 -3.5713 0
M  V30 41 H -0.5172 5.1513 -4.6212 0
M  V30 42 H -2.8549 -1.3529 -2.4515 0
M  V30 43 H 1.4217 6.4829 -5.2644 0
M  V30 44 H -0.7355 -3.413 -2.6447 0
M  V30 45 H -2.4766 -3.5857 -2.8978 0
M  V30 46 H 1.742 4.4767 -1.829 0
M  V30 47 H 1.5141 3.7481 -5.983 0
M  V30 48 H 3.1705 4.2428 -4.1102 0
M  V30 49 H -1.9536 -4.7123 -0.8578 0
M  V30 50 H -2.8611 -3.2602 -0.4279 0
M  V30 51 H 3.7754 5.8304 -2.3276 0
M  V30 52 H 2.3473 6.2964 -0.1782 0
M  V30 53 H 1.2032 7.3869 -1.0024 0
M  V30 54 H 3.8009 5.583 -5.9507 0
M  V30 55 H 0.2017 -3.5318 -0.2818 0
M  V30 56 H -0.7272 -2.0804 0.0926 0
M  V30 57 H 3.4888 7.6047 -3.7868 0
M  V30 58 H -0.4131 5.8531 -0.6358 0
M  V30 59 H -0.1843 -1.8417 2.3463 0
M  V30 60 H 1.0262 -3.0936 2.0389 0
M  V30 61 H -1.5487 -5.6122 1.094 0
M  V30 62 H 0.1953 -5.383 1.2702 0
M  V30 63 H 0.6571 -2.8354 4.4214 0
M  V30 64 H -1.0906 -3.0509 4.2569 0
M  V30 65 H -0.7235 -6.6001 3.1752 0
M  V30 66 H -1.9349 -5.3478 3.4765 0
M  V30 67 H -0.132 -6.3598 5.4449 0
M  V30 68 H -1.1284 -4.9466 5.7877 0
M  V30 69 H 0.9172 -3.6723 6.4525 0
M  V30 70 H 1.9397 -5.0279 5.9605 0
M  V30 71 H 0.8597 -6.4719 7.6968 0
M  V30 72 H -0.1988 -5.1325 8.1621 0
M  V30 73 H 1.7339 -5.3572 9.5624 0
M  V30 74 H 2.7369 -5.1077 8.2999 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 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 18 22
M  V30 22 1 18 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 25 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 35 36
M  V30 36 1 36 37
M  V30 37 1 8 10
M  V30 38 1 20 22
M  V30 39 1 32 33
M  V30 40 1 5 38
M  V30 41 1 6 39
M  V30 42 1 10 40
M  V30 43 1 12 41
M  V30 44 1 14 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 20 48
M  V30 51 1 21 49
M  V30 52 1 21 50
M  V30 53 1 22 51
M  V30 54 1 23 52
M  V30 55 1 23 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 25 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 29 59
M  V30 62 1 29 60
M  V30 63 1 30 61
M  V30 64 1 30 62
M  V30 65 1 31 63
M  V30 66 1 31 64
M  V30 67 1 32 65
M  V30 68 1 32 66
M  V30 69 1 34 67
M  V30 70 1 34 68
M  V30 71 1 35 69
M  V30 72 1 35 70
M  V30 73 1 36 71
M  V30 74 1 36 72
M  V30 75 1 37 73
M  V30 76 1 37 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 16 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447977

>  <DATABASE_ID>
DB03235

>  <SMILES>
[H]N([H])CCCN1CCN(CCCN([H])C(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1

$$$$
DB03323
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1149 -0.7166 -1.1946 0
M  V30 2 C 0.7944 -0.8333 0.1892 0 CFG=2
M  V30 3 C 1.1826 -1.9647 -1.9043 0 CFG=1
M  V30 4 O 0.7552 0.4791 0.7681 0
M  V30 5 C 1.8593 -1.6756 0.9299 0 CFG=2
M  V30 6 C 2.2154 -2.9067 -1.2558 0 CFG=2
M  V30 7 C -0.2047 -2.596 -2.1011 0
M  V30 8 C -0.542 1.0889 0.7558 0 CFG=1
M  V30 9 O 3.1347 -1.0135 0.9548 0
M  V30 10 C 1.9974 -3.0526 0.2602 0 CFG=2
M  V30 11 O 3.5342 -2.3681 -1.4606 0
M  V30 12 O -0.9921 -1.7857 -2.9725 0
M  V30 13 C -0.7347 1.6897 2.1559 0 CFG=2
M  V30 14 C -0.6681 2.2354 -0.2663 0 CFG=2
M  V30 15 O 0.8342 -3.842 0.5152 0
M  V30 16 O -0.6943 0.652 3.1524 0
M  V30 17 C -2.062 2.4359 2.268 0 CFG=1
M  V30 18 O -1.9669 2.8477 -0.1492 0
M  V30 19 C -0.5564 1.7787 -1.7233 0
M  V30 20 O -2.1048 3.0905 3.5473 0
M  V30 21 C -2.1946 3.45 1.1192 0 CFG=1
M  V30 22 O -1.5066 0.7454 -2.0021 0
M  V30 23 O -3.521 3.9611 1.0966 0
M  V30 24 H -0.1784 -1.3192 0.3147 0
M  V30 25 H 1.5527 -1.6853 -2.8989 0
M  V30 26 H 1.5497 -1.7877 1.9753 0
M  V30 27 H 2.1845 -3.8894 -1.7399 0
M  V30 28 H -0.1127 -3.5793 -2.5725 0
M  V30 29 H -0.7675 -2.7148 -1.1736 0
M  V30 30 H -1.3335 0.3434 0.605 0
M  V30 31 H 3.438 -0.967 0.0244 0
M  V30 32 H 2.8618 -3.5648 0.7022 0
M  V30 33 H 3.6686 -2.2643 -2.4208 0
M  V30 34 H -1.0434 -0.8834 -2.5792 0
M  V30 35 H 0.0961 2.3639 2.4028 0
M  V30 36 H 0.1036 2.9969 -0.0941 0
M  V30 37 H 1.1199 -4.7742 0.5492 0
M  V30 38 H 0.1864 0.2394 3.056 0
M  V30 39 H -2.9007 1.729 2.2488 0
M  V30 40 H -0.7797 2.6101 -2.4015 0
M  V30 41 H 0.4458 1.4224 -1.9638 0
M  V30 42 H -1.9453 2.3798 4.1991 0
M  V30 43 H -1.5097 4.2945 1.2664 0
M  V30 44 H -2.3806 1.1493 -1.8235 0
M  V30 45 H -3.4716 4.8019 0.6154 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 18 21
M  V30 25 1 2 24
M  V30 26 1 3 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 10 32
M  V30 34 1 11 33
M  V30 35 1 12 34
M  V30 36 1 13 35
M  V30 37 1 14 36
M  V30 38 1 15 37
M  V30 39 1 16 38
M  V30 40 1 17 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 8 10 13 14 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439186

>  <DATABASE_ID>
DB03323

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

$$$$
DB03237
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5351 2.1821 2.8293 0
M  V30 2 C 2.0205 1.004 2.7697 0
M  V30 3 O 3.0259 0.5786 3.4281 0 CHG=-1
M  V30 4 C 1.301 0.0272 1.8216 0
M  V30 5 O 1.5133 -1.1751 1.9879 0
M  V30 6 C 0.3129 0.6027 0.8254 0
M  V30 7 C -0.0429 -0.3764 -0.2999 0 CFG=2
M  V30 8 O 0.9585 -0.2373 -1.3357 0
M  V30 9 C -1.4384 -0.0628 -0.8826 0 CFG=1
M  V30 10 O -1.408 1.2139 -1.569 0
M  V30 11 C -1.7687 -1.1899 -1.9009 0
M  V30 12 O -2.7734 -1.9098 -1.6457 0
M  V30 13 O -0.972 -1.2331 -2.8943 0 CHG=-1
M  V30 14 H 0.7422 1.5187 0.4039 0
M  V30 15 H -0.5802 0.8622 1.4057 0
M  V30 16 H -0.0126 -1.4151 0.048 0
M  V30 17 H 0.5934 -0.7388 -2.1053 0
M  V30 18 H -2.2036 -0.017 -0.101 0
M  V30 19 H -0.8271 1.0241 -2.3354 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288442

>  <DATABASE_ID>
DB03237

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

$$$$
DB03034
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.4239 0.0 1.9387 0
M  V30 2 C -1.7939 0.2136 0.7712 0
M  V30 3 C -0.3932 0.3596 0.7462 0
M  V30 4 C -2.5664 0.2252 -0.3797 0
M  V30 5 N 0.3729 0.2942 1.9141 0
M  V30 6 C 0.2044 0.5525 -0.527 0
M  V30 7 C -1.9506 0.4092 -1.6177 0
M  V30 8 C 1.45 -0.6986 1.9923 0
M  V30 9 C -0.1206 0.8521 3.1764 0
M  V30 10 O 1.5765 0.7381 -0.5431 0
M  V30 11 C -0.5603 0.6021 -1.7167 0
M  V30 12 C -2.7959 0.417 -2.8386 0
M  V30 13 C 1.0487 -1.8365 2.9553 0
M  V30 14 C -0.5179 -0.2689 4.1584 0
M  V30 15 C 2.1463 0.4763 -1.8303 0
M  V30 16 N 0.0287 0.8388 -2.9852 0
M  V30 17 O -4.0089 0.2884 -2.7186 0
M  V30 18 C -2.1019 0.6149 -4.1167 0
M  V30 19 N 0.6335 -1.2705 4.3172 0 CHG=1
M  V30 20 C 1.4383 1.2626 -2.9382 0 CFG=2
M  V30 21 C -0.7809 0.8336 -4.1065 0
M  V30 22 C -2.8147 0.5714 -5.4475 0
M  V30 23 C 0.2988 -2.3522 5.2939 0
M  V30 24 C 2.1858 1.0454 -4.2543 0
M  V30 25 O -2.7821 1.6528 -6.1054 0
M  V30 26 O -3.2566 -0.5622 -5.7875 0 CHG=-1
M  V30 27 H -3.6425 0.0884 -0.3125 0
M  V30 28 H 2.356 -0.2063 2.3656 0
M  V30 29 H 1.6993 -1.1475 1.0251 0
M  V30 30 H 0.6918 1.4374 3.6257 0
M  V30 31 H -0.9506 1.5534 3.0323 0
M  V30 32 H 0.1936 -2.4035 2.5705 0
M  V30 33 H 1.894 -2.5095 3.1305 0
M  V30 34 H -0.7216 0.144 5.1517 0
M  V30 35 H -1.3835 -0.8413 3.8132 0
M  V30 36 H 3.2002 0.7707 -1.7716 0
M  V30 37 H 2.1226 -0.6061 -2.0155 0
M  V30 38 H 1.4376 -0.7437 4.6791 0
M  V30 39 H 1.4623 2.3321 -2.6895 0
M  V30 40 H -0.2819 1.0132 -5.0558 0
M  V30 41 H 1.1764 -2.9947 5.402 0
M  V30 42 H -0.5555 -2.9185 4.9137 0
M  V30 43 H 0.0614 -1.8826 6.2521 0
M  V30 44 H 2.0959 0.0103 -4.6017 0
M  V30 45 H 1.8054 1.7043 -5.0416 0
M  V30 46 H 3.2513 1.2726 -4.1388 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 7 11
M  V30 27 1 14 19
M  V30 28 1 16 20
M  V30 29 2 18 21
M  V30 30 1 4 27
M  V30 31 1 8 28
M  V30 32 1 8 29
M  V30 33 1 9 30
M  V30 34 1 9 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 15 37
M  V30 41 1 19 38
M  V30 42 1 20 39
M  V30 43 1 21 40
M  V30 44 1 23 41
M  V30 45 1 23 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6956329

>  <DATABASE_ID>
DB03034

>  <SMILES>
C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

$$$$
DB02759
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 -2.9604 -4.8041 -8.258 0
M  V30 2 C -2.1518 -4.2521 -7.5204 0
M  V30 3 O -2.5091 -3.7044 -6.3015 0
M  V30 4 C -0.7369 -4.1442 -7.9089 0
M  V30 5 C -1.5541 -3.0726 -5.4817 0
M  V30 6 C 0.1962 -3.5493 -7.1514 0
M  V30 7 C -0.2159 -2.9743 -5.8638 0
M  V30 8 C -2.0204 -2.5536 -4.2732 0
M  V30 9 C 1.6271 -3.466 -7.5933 0
M  V30 10 C 0.6623 -2.3306 -4.9846 0
M  V30 11 C -1.1382 -1.9061 -3.4104 0
M  V30 12 C 0.2061 -1.8018 -3.767 0
M  V30 13 O -1.7058 -1.4441 -2.2586 0
M  V30 14 C -0.9512 -0.5459 -1.4421 0 CFG=2
M  V30 15 O 0.0234 -1.2846 -0.693 0
M  V30 16 C -1.9186 0.1905 -0.4735 0 CFG=2
M  V30 17 C 0.858 -0.4389 0.1082 0 CFG=1
M  V30 18 N -2.9294 0.9991 -1.1755 0
M  V30 19 C -1.0953 1.0808 0.4772 0 CFG=2
M  V30 20 C 0.026 0.2878 1.1719 0 CFG=2
M  V30 21 C 1.9194 -1.3391 0.7494 0
M  V30 22 C -4.1348 0.4737 -1.5794 0
M  V30 23 O -1.9645 1.6776 1.4547 0
M  V30 24 O 0.8667 1.2134 1.8656 0
M  V30 25 O 2.6156 -2.0632 -0.2661 0
M  V30 26 O -4.4841 -0.6833 -1.3783 0
M  V30 27 C -5.0257 1.4724 -2.2667 0
M  V30 28 C 0.821 1.1265 3.2861 0 CFG=2
M  V30 29 O -0.4641 1.603 3.7035 0
M  V30 30 C 1.9659 1.9832 3.9054 0 CFG=2
M  V30 31 C -0.6472 1.5417 5.1255 0 CFG=1
M  V30 32 N 3.317 1.4963 3.5778 0
M  V30 33 C 1.7812 2.0034 5.4337 0 CFG=2
M  V30 34 C 0.3696 2.4625 5.8136 0 CFG=2
M  V30 35 C -2.0957 1.9365 5.4369 0
M  V30 36 C 3.9214 1.7278 2.3636 0
M  V30 37 O 2.7518 2.8638 6.0469 0
M  V30 38 O 0.257 2.4148 7.239 0
M  V30 39 O -2.326 3.3071 5.1225 0
M  V30 40 O 3.3955 2.3196 1.4287 0
M  V30 41 C 5.3317 1.2078 2.2878 0
M  V30 42 H -0.4999 -4.5886 -8.869 0
M  V30 43 H -3.0696 -2.6508 -4.0038 0
M  V30 44 H 1.7792 -3.9367 -8.5711 0
M  V30 45 H 2.2843 -3.9779 -6.8823 0
M  V30 46 H 1.9462 -2.4222 -7.6838 0
M  V30 47 H 1.7189 -2.2294 -5.2194 0
M  V30 48 H 0.935 -1.3296 -3.1158 0
M  V30 49 H -0.4547 0.2027 -2.0761 0
M  V30 50 H -2.4627 -0.5535 0.1235 0
M  V30 51 H 1.3718 0.2722 -0.5523 0
M  V30 52 H -2.7654 1.9915 -1.2863 0
M  V30 53 H -0.6571 1.9198 -0.0791 0
M  V30 54 H -0.4249 -0.436 1.8645 0
M  V30 55 H 2.6514 -0.7616 1.3192 0
M  V30 56 H 1.4599 -2.0775 1.415 0
M  V30 57 H -1.3849 1.9596 2.1926 0
M  V30 58 H 1.9185 -2.4791 -0.8111 0
M  V30 59 H -5.5977 2.0221 -1.5144 0
M  V30 60 H -5.713 0.9475 -2.9359 0
M  V30 61 H -4.4361 2.1775 -2.8596 0
M  V30 62 H 0.9439 0.0765 3.5847 0
M  V30 63 H 1.9033 3.0084 3.5168 0
M  V30 64 H -0.5149 0.5032 5.4566 0
M  V30 65 H 3.9 1.187 4.3472 0
M  V30 66 H 1.9689 1.0043 5.8491 0
M  V30 67 H 0.2483 3.5079 5.5032 0
M  V30 68 H -2.7993 1.3349 4.8516 0
M  V30 69 H -2.32 1.7931 6.4982 0
M  V30 70 H 2.446 2.9871 6.9685 0
M  V30 71 H -0.5016 2.9834 7.478 0
M  V30 72 H -2.3401 3.3695 4.1484 0
M  V30 73 H 6.0173 1.9721 2.6631 0
M  V30 74 H 5.5778 0.9749 1.2481 0
M  V30 75 H 5.4444 0.2967 2.8823 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 6 7
M  V30 42 1 11 12
M  V30 43 1 19 20
M  V30 44 1 33 34
M  V30 45 1 4 42
M  V30 46 1 8 43
M  V30 47 1 9 44
M  V30 48 1 9 45
M  V30 49 1 9 46
M  V30 50 1 10 47
M  V30 51 1 12 48
M  V30 52 1 14 49
M  V30 53 1 16 50
M  V30 54 1 17 51
M  V30 55 1 18 52
M  V30 56 1 19 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 23 57
M  V30 61 1 25 58
M  V30 62 1 27 59
M  V30 63 1 27 60
M  V30 64 1 27 61
M  V30 65 1 28 62
M  V30 66 1 30 63
M  V30 67 1 31 64
M  V30 68 1 32 65
M  V30 69 1 33 66
M  V30 70 1 34 67
M  V30 71 1 35 68
M  V30 72 1 35 69
M  V30 73 1 37 70
M  V30 74 1 38 71
M  V30 75 1 39 72
M  V30 76 1 41 73
M  V30 77 1 41 74
M  V30 78 1 41 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 14 16 17 19 20 28 30 31 33 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
171284

>  <DATABASE_ID>
DB02759

>  <SMILES>
[H]N([C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC4=C(C=C3)C(C)=CC(=O)O4)[C@H](N([H])C(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)=O

$$$$
DB03263
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 -1.2922 0.1614 -0.969 0
M  V30 2 C -0.0786 -1.1662 -0.5872 0 CFG=2
M  V30 3 C -1.152 1.1916 0.5586 0 CFG=1
M  V30 4 O 1.1892 -0.7723 -1.1324 0
M  V30 5 C -0.5574 -2.5073 -1.1813 0 CFG=2
M  V30 6 C 0.0659 2.134 0.4643 0 CFG=2
M  V30 7 C -2.4466 2.0024 0.7813 0 CFG=2
M  V30 8 C 2.2236 -1.7385 -0.8697 0 CFG=1
M  V30 9 O -1.741 -2.983 -0.5231 0
M  V30 10 C 0.5365 -3.566 -1.0117 0 CFG=2
M  V30 11 O 1.2817 1.3706 0.5194 0
M  V30 12 C 0.0826 3.1502 1.6149 0 CFG=1
M  V30 13 O -2.3111 2.8593 1.9371 0
M  V30 14 C -3.672 1.1173 1.0609 0
M  V30 15 C 1.8759 -3.068 -1.5576 0 CFG=2
M  V30 16 C 3.5467 -1.1527 -1.3748 0
M  V30 17 O 0.1384 -4.7652 -1.6959 0
M  V30 18 O 1.0804 4.1571 1.3737 0
M  V30 19 C -1.2882 3.8219 1.76 0 CFG=1
M  V30 20 O -4.7999 1.9497 1.3467 0
M  V30 21 O 2.8595 -4.077 -1.3132 0
M  V30 22 O 3.5197 -1.0033 -2.7928 0
M  V30 23 O -1.2543 4.6501 2.9162 0
M  V30 24 H 9.0E-4 -1.2583 0.5022 0
M  V30 25 H -1.0122 0.5178 1.413 0
M  V30 26 H -0.7908 -2.4023 -2.2489 0
M  V30 27 H 0.0719 2.6825 -0.487 0
M  V30 28 H -2.668 2.6491 -0.0787 0
M  V30 29 H 2.3172 -1.8756 0.2155 0
M  V30 30 H -1.8929 -3.8781 -0.8888 0
M  V30 31 H 0.6323 -3.8488 0.0444 0
M  V30 32 H 1.3611 0.9202 -0.3451 0
M  V30 33 H 0.3653 2.6452 2.5473 0
M  V30 34 H -3.9343 0.485 0.2093 0
M  V30 35 H -3.5078 0.4816 1.9375 0
M  V30 36 H 1.7847 -2.9487 -2.6446 0
M  V30 37 H 3.7255 -0.1634 -0.9405 0
M  V30 38 H 4.39 -1.8004 -1.1178 0
M  V30 39 H 0.9269 -5.3447 -1.6739 0
M  V30 40 H 1.0341 4.7516 2.1476 0
M  V30 41 H -1.5053 4.4681 0.9003 0
M  V30 42 H -4.4984 2.5596 2.0473 0
M  V30 43 H 3.6097 -3.8879 -1.91 0
M  V30 44 H 2.8075 -0.3636 -2.9856 0
M  V30 45 H -2.097 5.1345 2.9049 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 10 15
M  V30 24 1 13 19
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 8 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 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 17 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 46 1 23 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 2 3 5 6 7 8 10 12 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446272

>  <DATABASE_ID>
DB03263

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

$$$$
DB03077
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.2336 -1.8722 2.6532 0
M  V30 2 C -5.5272 -0.7286 2.9033 0
M  V30 3 C -4.8664 0.5947 3.069 0
M  V30 4 C -6.817 -0.0581 3.1953 0
M  V30 5 N -3.5998 0.9391 2.9704 0
M  V30 6 C -6.0612 1.2119 3.34 0
M  V30 7 O -7.9558 -0.4492 3.2679 0
M  V30 8 C -2.5409 0.0011 2.601 0
M  V30 9 N -6.4978 2.4144 3.6242 0
M  V30 10 C -1.1731 0.6599 2.7756 0
M  V30 11 C -0.0381 -0.3116 2.4775 0
M  V30 12 O -0.1189 -0.7188 1.1151 0
M  V30 13 C 0.9187 -1.6472 0.7752 0
M  V30 14 C 0.8413 -1.9699 -0.7157 0
M  V30 15 O 1.3782 -0.875 -1.4649 0
M  V30 16 C 1.2391 -1.0815 -2.8745 0
M  V30 17 C 1.9415 0.0492 -3.6236 0
M  V30 18 O 3.3565 -0.172 -3.5983 0
M  V30 19 C 4.0699 0.9052 -4.2001 0
M  V30 20 C 5.5649 0.6095 -4.1499 0
M  V30 21 C 6.0908 0.528 -2.7237 0
M  V30 22 H -3.3033 1.907 3.0799 0
M  V30 23 H -2.6845 -0.3152 1.5614 0
M  V30 24 H -2.5973 -0.8892 3.2389 0
M  V30 25 H -7.4816 2.6247 3.7893 0
M  V30 26 H -5.8911 3.2268 3.6993 0
M  V30 27 H -1.0677 1.0371 3.7999 0
M  V30 28 H -1.1044 1.5229 2.1014 0
M  V30 29 H 0.9219 0.1872 2.6514 0
M  V30 30 H -0.1036 -1.188 3.1325 0
M  V30 31 H 0.7677 -2.5626 1.3573 0
M  V30 32 H 1.8932 -1.2093 1.0192 0
M  V30 33 H 1.4391 -2.8626 -0.9285 0
M  V30 34 H -0.1991 -2.1406 -1.0143 0
M  V30 35 H 0.1718 -1.0768 -3.1207 0
M  V30 36 H 1.6778 -2.0479 -3.1475 0
M  V30 37 H 1.6116 0.0583 -4.668 0
M  V30 38 H 1.7143 1.0135 -3.1549 0
M  V30 39 H 3.8501 1.8392 -3.6701 0
M  V30 40 H 3.7542 1.0094 -5.2444 0
M  V30 41 H 5.7673 -0.3448 -4.6496 0
M  V30 42 H 6.1083 1.3919 -4.6909 0
M  V30 43 H 7.1694 0.3417 -2.7297 0
M  V30 44 H 5.9113 1.4648 -2.1864 0
M  V30 45 H 5.6121 -0.2843 -2.168 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 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 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 4 6
M  V30 22 1 5 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 9 26
M  V30 27 1 10 27
M  V30 28 1 10 28
M  V30 29 1 11 29
M  V30 30 1 11 30
M  V30 31 1 13 31
M  V30 32 1 13 32
M  V30 33 1 14 33
M  V30 34 1 14 34
M  V30 35 1 16 35
M  V30 36 1 16 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 39 1 19 39
M  V30 40 1 19 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 21 43
M  V30 44 1 21 44
M  V30 45 1 21 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4476954

>  <DATABASE_ID>
DB03077

>  <SMILES>
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

$$$$
DB03212
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 -2.8843 -1.1209 -2.6437 0
M  V30 2 C -2.7141 -0.5909 -1.4945 0
M  V30 3 O -3.5306 -0.4634 -0.5433 0 CHG=-1
M  V30 4 C -1.3078 0.0624 -1.3337 0 CFG=2
M  V30 5 O -0.5414 -0.173 -2.5595 0
M  V30 6 C -0.5059 -0.4562 -0.131 0 CFG=1
M  V30 7 O 0.1221 -1.6997 -0.509 0
M  V30 8 C 0.6142 0.5364 0.2472 0
M  V30 9 C 1.3647 0.1436 1.5199 0 CFG=2
M  V30 10 O 0.4832 0.291 2.6674 0
M  V30 11 C 2.6295 1.0392 1.7526 0
M  V30 12 O 3.4921 1.0861 0.8339 0
M  V30 13 O 2.6362 1.608 2.8949 0 CHG=-1
M  V30 14 H -1.4769 1.1429 -1.2593 0
M  V30 15 H -1.2209 -0.6315 -3.117 0
M  V30 16 H -1.1539 -0.6467 0.7303 0
M  V30 17 H 0.3785 -1.541 -1.4406 0
M  V30 18 H 0.1722 1.5303 0.3933 0
M  V30 19 H 1.325 0.6085 -0.585 0
M  V30 20 H 1.6927 -0.9005 1.4908 0
M  V30 21 H 1.0182 0.8833 3.2512 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288136

>  <DATABASE_ID>
DB03212

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

$$$$
DB02658
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.0808 2.9126 1.6982 0
M  V30 2 C 0.963 2.0557 1.0975 0 CFG=1
M  V30 3 C 0.1827 0.9827 0.3246 0 CFG=1
M  V30 4 C 1.8255 2.8875 0.1566 0 CFG=1
M  V30 5 O 1.0661 0.1936 -0.4798 0
M  V30 6 O -0.4749 0.1571 1.296 0
M  V30 7 O 2.7076 3.7509 0.8925 0
M  V30 8 C 2.6754 1.9994 -0.7532 0 CFG=1
M  V30 9 C 1.777 0.9779 -1.454 0 CFG=1
M  V30 10 C -1.309 -0.8396 0.8776 0
M  V30 11 O 3.355 2.8206 -1.7021 0
M  V30 12 C 2.589 0.0123 -2.322 0
M  V30 13 C -1.8109 -1.7141 1.8557 0
M  V30 14 C -1.7214 -1.0347 -0.4448 0
M  V30 15 O 1.7087 -0.9614 -2.8901 0
M  V30 16 N -1.4038 -1.5596 3.2408 0 CHG=1
M  V30 17 C -2.7054 -2.751 1.5567 0
M  V30 18 C -2.6096 -2.0704 -0.7725 0
M  V30 19 O -2.3064 -1.3682 4.0668 0
M  V30 20 O -0.1987 -1.6757 3.499 0 CHG=-1
M  V30 21 C -3.0996 -2.9214 0.2282 0
M  V30 22 N -4.0322 -3.9999 -0.1237 0 CHG=1
M  V30 23 O -4.3681 -4.7815 0.7757 0
M  V30 24 O -4.4237 -4.0604 -1.2968 0 CHG=-1
M  V30 25 H 1.5685 1.612 1.8958 0
M  V30 26 H -0.5746 1.474 -0.3006 0
M  V30 27 H 1.1939 3.5511 -0.4467 0
M  V30 28 H 2.152 4.2536 1.5202 0
M  V30 29 H 3.4398 1.4898 -0.1532 0
M  V30 30 H 1.041 1.4746 -2.1004 0
M  V30 31 H 3.792 3.5223 -1.1769 0
M  V30 32 H 3.0972 0.5328 -3.1386 0
M  V30 33 H 3.3331 -0.5281 -1.7277 0
M  V30 34 H -1.3735 -0.4005 -1.256 0
M  V30 35 H 1.2674 -1.3856 -2.1302 0
M  V30 36 H -3.0762 -3.4015 2.3473 0
M  V30 37 H -2.9085 -2.1962 -1.8131 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 8 9
M  V30 25 1 18 21
M  V30 26 1 2 25
M  V30 27 1 3 26
M  V30 28 1 4 27
M  V30 29 1 7 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 11 31
M  V30 33 1 12 32
M  V30 34 1 12 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445227

>  <DATABASE_ID>
DB02658

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

$$$$
DB03336
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 F 3.795 -3.5525 -5.9801 0
M  V30 2 C 2.6477 -3.4151 -6.7032 0
M  V30 3 F 2.0576 -4.6423 -6.7037 0
M  V30 4 F 3.0471 -3.1936 -7.9876 0
M  V30 5 C 1.738 -2.3388 -6.1708 0
M  V30 6 C 1.6553 -2.1043 -4.7851 0
M  V30 7 C 0.9326 -1.5889 -7.0334 0
M  V30 8 C 0.8058 -1.1296 -4.2371 0
M  V30 9 C 0.0742 -0.6238 -6.5175 0
M  V30 10 N 0.7539 -0.9323 -2.8617 0
M  V30 11 C 0.0131 -0.4033 -5.1372 0
M  V30 12 C 2.0231 -0.7025 -2.1455 0
M  V30 13 C -0.4131 -0.2804 -2.2473 0
M  V30 14 C 1.8703 -0.9879 -0.6342 0
M  V30 15 C -0.4924 -0.5833 -0.7319 0
M  V30 16 N 0.7523 -0.2419 -0.0032 0
M  V30 17 C 0.6687 -0.594 1.428 0
M  V30 18 C -0.2498 0.3536 2.206 0
M  V30 19 C -0.206 0.0635 3.6953 0
M  V30 20 O 0.3496 -0.9313 4.1544 0
M  V30 21 C -0.8785 1.0158 4.6336 0
M  V30 22 C -0.706 0.8244 6.0107 0
M  V30 23 C -1.674 2.079 4.1812 0
M  V30 24 C -1.3162 1.6896 6.9119 0
M  V30 25 C -2.2866 2.9451 5.1092 0
M  V30 26 O -1.127 1.4803 8.2491 0
M  V30 27 C -2.1076 2.7536 6.4824 0
M  V30 28 N -3.1142 4.0439 4.608 0 CHG=1
M  V30 29 O -2.647 3.5256 7.4797 0
M  V30 30 O -3.2563 4.152 3.3831 0
M  V30 31 O -3.6253 4.8016 5.4477 0 CHG=-1
M  V30 32 H 2.2519 -2.7262 -4.1194 0
M  V30 33 H 0.9689 -1.756 -8.1084 0
M  V30 34 H -0.5512 -0.0371 -7.1859 0
M  V30 35 H -0.6599 0.3713 -4.7809 0
M  V30 36 H 2.3325 0.3401 -2.2939 0
M  V30 37 H 2.8331 -1.3364 -2.5214 0
M  V30 38 H -1.3423 -0.6419 -2.7049 0
M  V30 39 H -0.3553 0.8046 -2.4007 0
M  V30 40 H 2.8128 -0.7134 -0.145 0
M  V30 41 H 1.7296 -2.068 -0.4912 0
M  V30 42 H -0.7292 -1.6474 -0.5963 0
M  V30 43 H -1.3332 -0.0078 -0.3299 0
M  V30 44 H 1.6713 -0.5186 1.8702 0
M  V30 45 H 0.3476 -1.6357 1.5598 0
M  V30 46 H 0.0791 1.3857 2.039 0
M  V30 47 H -1.2871 0.2412 1.8748 0
M  V30 48 H -0.0969 0.0049 6.3885 0
M  V30 49 H -1.8268 2.2374 3.1162 0
M  V30 50 H -1.6345 2.1859 8.6993 0
M  V30 51 H -3.1813 4.2504 7.0868 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 9 11
M  V30 32 1 15 16
M  V30 33 1 25 27
M  V30 34 1 6 32
M  V30 35 1 7 33
M  V30 36 1 9 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 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 15 43
M  V30 46 1 17 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 18 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 26 50
M  V30 53 1 29 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4369285

>  <DATABASE_ID>
DB03336

>  <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F

$$$$
DB02632
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.4072 3.3641 -2.883 0
M  V30 2 N -3.2592 3.2023 -3.321 0 CHG=1
M  V30 3 O -2.7922 3.793 -4.3053 0 CHG=-1
M  V30 4 C -2.3949 2.2378 -2.6292 0
M  V30 5 C -1.0904 2.0214 -3.0845 0
M  V30 6 C -2.8813 1.54 -1.5163 0
M  V30 7 C -0.2783 1.0991 -2.4194 0
M  V30 8 C -2.0575 0.6181 -0.8589 0
M  V30 9 C -0.7556 0.3899 -1.3112 0
M  V30 10 O 0.1535 -0.4668 -0.7565 0
M  V30 11 C -0.2783 -1.329 0.2935 0 CFG=2
M  V30 12 O -0.4493 -0.6666 1.5562 0
M  V30 13 C 0.6854 -2.5303 0.4215 0 CFG=2
M  V30 14 C 0.7609 -0.2246 2.2075 0 CFG=1
M  V30 15 O 0.0763 -3.5787 1.1943 0
M  V30 16 C 2.0151 -2.1394 1.0756 0 CFG=2
M  V30 17 C 1.7768 -1.3669 2.3772 0 CFG=1
M  V30 18 C 1.3276 1.0625 1.5838 0
M  V30 19 O 2.8398 -1.3415 0.2169 0
M  V30 20 O 3.0224 -0.8992 2.8979 0
M  V30 21 O 0.3261 2.0837 1.5817 0
M  V30 22 H -0.6913 2.5584 -3.9425 0
M  V30 23 H -3.8917 1.7043 -1.1454 0
M  V30 24 H 0.7403 0.9358 -2.7665 0
M  V30 25 H -2.4625 0.1094 0.0115 0
M  V30 26 H -1.2556 -1.7562 0.0337 0
M  V30 27 H 0.8837 -2.9358 -0.5773 0
M  V30 28 H 0.436 0.0654 3.2157 0
M  V30 29 H -0.4262 -3.1676 1.9238 0
M  V30 30 H 2.5988 -3.0375 1.3127 0
M  V30 31 H 1.3648 -2.0684 3.1133 0
M  V30 32 H 2.1741 1.4404 2.1649 0
M  V30 33 H 1.6634 0.9294 0.5546 0
M  V30 34 H 3.0482 -1.8782 -0.5703 0
M  V30 35 H 3.5717 -0.673 2.1192 0
M  V30 36 H -0.482 1.669 1.23 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 8 9
M  V30 22 1 16 17
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 11 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 18 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 13 14 16 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65115

>  <DATABASE_ID>
DB02632

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

$$$$
DB03044
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.238 1.7468 0.0 0
M  V30 2 C -0.4418 1.3297 -1.1339 0
M  V30 3 N -0.4336 -0.006 -1.4978 0
M  V30 4 N -0.7051 2.1369 -2.2264 0
M  V30 5 C -0.1669 -1.044 -0.5808 0
M  V30 6 C -0.8426 3.5037 -2.069 0
M  V30 7 C 1.1166 -1.2519 -0.0152 0
M  V30 8 C -1.2262 -1.9068 -0.292 0
M  V30 9 N 0.1069 4.4465 -2.4282 0
M  V30 10 C -1.9238 4.21 -1.5992 0
M  V30 11 C 1.2929 -2.3356 0.8863 0
M  V30 12 C 2.2399 -0.4467 -0.3228 0
M  V30 13 C -1.0488 -2.9662 0.5938 0
M  V30 14 N -0.38 5.709 -2.3377 0
M  V30 15 C 1.4065 4.2168 -2.9312 0
M  V30 16 C -1.586 5.5765 -1.7691 0
M  V30 17 C 0.1954 -3.1846 1.1901 0
M  V30 18 C 2.5723 -2.5406 1.4527 0
M  V30 19 C 3.4916 -0.6744 0.2494 0
M  V30 20 C 1.8234 4.8847 -4.0865 0
M  V30 21 C 2.2734 3.3496 -2.2603 0
M  V30 22 C -2.4372 6.7891 -1.4238 0
M  V30 23 O 0.4495 -4.2092 2.0724 0
M  V30 24 C 3.6574 -1.7213 1.1416 0
M  V30 25 C 3.1034 4.6511 -4.5927 0
M  V30 26 C 3.5521 3.1218 -2.7722 0
M  V30 27 C -1.6792 8.1164 -1.6446 0
M  V30 28 C -3.7008 6.8076 -2.307 0
M  V30 29 C -2.8632 6.7319 0.0577 0
M  V30 30 C -0.6433 -5.0433 2.4679 0
M  V30 31 C 3.9702 3.7559 -3.9503 0
M  V30 32 C -0.1215 -6.041 3.5149 0
M  V30 33 C 5.3594 3.5393 -4.4747 0
M  V30 34 N -1.1626 -6.9215 4.0773 0
M  V30 35 C -1.6446 -7.9126 3.0897 0
M  V30 36 C -0.6258 -7.6521 5.2493 0
M  V30 37 C -2.6532 -8.89 3.7177 0
M  V30 38 C -1.66 -8.6306 5.8275 0
M  V30 39 O -2.0833 -9.5775 4.8382 0
M  V30 40 H -0.9276 -0.2575 -2.3404 0
M  V30 41 H -0.6331 1.7646 -3.1624 0
M  V30 42 H -2.2067 -1.7459 -0.7325 0
M  V30 43 H -2.8417 3.7987 -1.2042 0
M  V30 44 H 2.1449 0.3813 -1.019 0
M  V30 45 H -1.9048 -3.5996 0.8001 0
M  V30 46 H 2.732 -3.3583 2.1535 0
M  V30 47 H 4.3295 -0.0294 2.0E-4 0
M  V30 48 H 1.1632 5.5874 -4.5908 0
M  V30 49 H 1.9815 2.8773 -1.3249 0
M  V30 50 H 4.6261 -1.9053 1.5979 0
M  V30 51 H 3.4239 5.1791 -5.4883 0
M  V30 52 H 4.2272 2.457 -2.2374 0
M  V30 53 H -0.7715 8.1651 -1.0314 0
M  V30 54 H -2.303 8.9781 -1.3794 0
M  V30 55 H -1.3801 8.239 -2.6923 0
M  V30 56 H -4.3142 5.9123 -2.1516 0
M  V30 57 H -4.3278 7.6791 -2.086 0
M  V30 58 H -3.439 6.8442 -3.3711 0
M  V30 59 H -3.4692 5.8437 0.2711 0
M  V30 60 H -1.9893 6.6994 0.7193 0
M  V30 61 H -3.4601 7.609 0.3339 0
M  V30 62 H -1.0221 -5.5802 1.5916 0
M  V30 63 H -1.4393 -4.4355 2.9152 0
M  V30 64 H 0.7058 -6.6237 3.0878 0
M  V30 65 H 0.3257 -5.4476 4.3243 0
M  V30 66 H 5.7131 2.5304 -4.2374 0
M  V30 67 H 6.0446 4.2684 -4.0314 0
M  V30 68 H 5.386 3.6446 -5.5644 0
M  V30 69 H -2.1386 -7.4091 2.2524 0
M  V30 70 H -0.797 -8.4854 2.6916 0
M  V30 71 H 0.271 -8.2148 4.9584 0
M  V30 72 H -0.3412 -6.941 6.0335 0
M  V30 73 H -2.944 -9.6449 2.9802 0
M  V30 74 H -3.5644 -8.3695 4.0372 0
M  V30 75 H -1.2153 -9.1934 6.6546 0
M  V30 76 H -2.5358 -8.0993 6.2195 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 2 25 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 2 13 17
M  V30 40 2 14 16
M  V30 41 2 19 24
M  V30 42 1 26 31
M  V30 43 1 38 39
M  V30 44 1 3 40
M  V30 45 1 4 41
M  V30 46 1 8 42
M  V30 47 1 10 43
M  V30 48 1 12 44
M  V30 49 1 13 45
M  V30 50 1 18 46
M  V30 51 1 19 47
M  V30 52 1 20 48
M  V30 53 1 21 49
M  V30 54 1 24 50
M  V30 55 1 25 51
M  V30 56 1 26 52
M  V30 57 1 27 53
M  V30 58 1 27 54
M  V30 59 1 27 55
M  V30 60 1 28 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 29 59
M  V30 64 1 29 60
M  V30 65 1 29 61
M  V30 66 1 30 62
M  V30 67 1 30 63
M  V30 68 1 32 64
M  V30 69 1 32 65
M  V30 70 1 33 66
M  V30 71 1 33 67
M  V30 72 1 33 68
M  V30 73 1 35 69
M  V30 74 1 35 70
M  V30 75 1 36 71
M  V30 76 1 36 72
M  V30 77 1 37 73
M  V30 78 1 37 74
M  V30 79 1 38 75
M  V30 80 1 38 76
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
156422

>  <DATABASE_ID>
DB03044

>  <SMILES>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C

$$$$
DB02804
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6712 -1.5916 -2.6272 0
M  V30 2 C -0.749 -1.0265 -2.0327 0
M  V30 3 N 0.3195 -1.7507 -1.5095 0
M  V30 4 N -0.7448 0.3637 -1.8934 0
M  V30 5 N 1.1974 -1.1382 -0.5793 0
M  V30 6 C 0.5156 -3.1492 -1.9254 0
M  V30 7 C 0.4701 1.247 -1.671 0 CFG=1
M  V30 8 C -2.0812 0.9488 -1.7194 0
M  V30 9 C 2.326 -0.4991 -1.2458 0
M  V30 10 C 1.5301 -1.9075 0.6223 0
M  V30 11 C -0.0373 -4.1886 -0.9704 0
M  V30 12 C 1.8156 0.6171 -2.1714 0 CFG=1
M  V30 13 C 0.3198 2.64 -2.3556 0
M  V30 14 C -2.3573 1.2897 -0.2682 0
M  V30 15 C 2.039 -1.0388 1.7575 0
M  V30 16 C -1.3922 -4.1804 -0.5912 0
M  V30 17 C 0.7978 -5.199 -0.4703 0
M  V30 18 O 1.7201 0.1706 -3.5324 0
M  V30 19 C 1.3442 3.6649 -1.9156 0
M  V30 20 C -2.4252 2.6263 0.162 0
M  V30 21 C -2.5222 0.262 0.6728 0
M  V30 22 C 3.2821 -1.293 2.3534 0
M  V30 23 C 1.2623 0.0259 2.2413 0
M  V30 24 C -1.9028 -5.1364 0.2929 0
M  V30 25 C 0.3014 -6.1582 0.4129 0
M  V30 26 C 1.3982 4.0949 -0.5814 0
M  V30 27 C 2.2429 4.2108 -2.8418 0
M  V30 28 C -2.6241 2.937 1.5117 0
M  V30 29 C -2.733 0.5588 2.0185 0
M  V30 30 C 3.741 -0.4912 3.4008 0
M  V30 31 C 1.7221 0.8267 3.2866 0
M  V30 32 O -3.2022 -5.1914 0.7246 0
M  V30 33 C -1.0393 -6.119 0.7927 0
M  V30 34 C 2.3417 5.0418 -0.181 0
M  V30 35 C 3.1853 5.1581 -2.4387 0
M  V30 36 O -2.6785 4.206 2.0257 0
M  V30 37 C -2.7746 1.8895 2.4306 0
M  V30 38 C 2.9622 0.5679 3.8657 0
M  V30 39 C -4.118 -4.2646 0.1579 0
M  V30 40 O -1.5261 -7.0578 1.6634 0
M  V30 41 C 3.2353 5.5723 -1.109 0
M  V30 42 C -2.5457 5.2905 1.1186 0
M  V30 43 O -2.9608 2.1826 3.7558 0
M  V30 44 H 0.0488 -3.3069 -2.9056 0
M  V30 45 H 1.5918 -3.2994 -2.0746 0
M  V30 46 H 0.5305 1.4025 -0.5868 0
M  V30 47 H -2.197 1.8147 -2.3765 0
M  V30 48 H -2.8681 0.2549 -2.0393 0
M  V30 49 H 2.9344 -1.2261 -1.7965 0
M  V30 50 H 2.9762 -0.0242 -0.5022 0
M  V30 51 H 0.6343 -2.4042 1.0143 0
M  V30 52 H 2.262 -2.689 0.3863 0
M  V30 53 H 2.6063 1.3742 -2.1773 0
M  V30 54 H 0.3407 2.5164 -3.446 0
M  V30 55 H -0.6463 3.1001 -2.1385 0
M  V30 56 H -2.0378 -3.4112 -1.0011 0
M  V30 57 H 1.8456 -5.2424 -0.7603 0
M  V30 58 H 0.8635 -0.2803 -3.626 0
M  V30 59 H -2.3127 3.4143 -0.5745 0
M  V30 60 H -2.4718 -0.7795 0.3607 0
M  V30 61 H 3.9033 -2.1148 2.0058 0
M  V30 62 H 0.2937 0.2394 1.7954 0
M  V30 63 H 0.9691 -6.925 0.7929 0
M  V30 64 H 0.7071 3.6975 0.1595 0
M  V30 65 H 2.221 3.896 -3.8833 0
M  V30 66 H -2.8477 -0.2553 2.7276 0
M  V30 67 H 4.7072 -0.693 3.856 0
M  V30 68 H 1.1106 1.6506 3.6468 0
M  V30 69 H 2.379 5.3653 0.8561 0
M  V30 70 H 3.8817 5.5724 -3.1631 0
M  V30 71 H 3.3211 1.1908 4.6808 0
M  V30 72 H -3.8563 -3.2364 0.4288 0
M  V30 73 H -5.1076 -4.475 0.5751 0
M  V30 74 H -4.1837 -4.3845 -0.9285 0
M  V30 75 H -0.815 -7.6722 1.8994 0
M  V30 76 H 3.9702 6.3094 -0.7962 0
M  V30 77 H -1.5653 5.2804 0.6315 0
M  V30 78 H -2.6209 6.2187 1.6934 0
M  V30 79 H -3.3547 5.2903 0.3807 0
M  V30 80 H -3.0748 1.3554 4.249 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 2 21 29
M  V30 29 1 22 30
M  V30 30 2 23 31
M  V30 31 1 24 32
M  V30 32 2 24 33
M  V30 33 1 26 34
M  V30 34 2 27 35
M  V30 35 1 28 36
M  V30 36 2 28 37
M  V30 37 2 30 38
M  V30 38 1 32 39
M  V30 39 1 33 40
M  V30 40 2 34 41
M  V30 41 1 36 42
M  V30 42 1 37 43
M  V30 43 1 9 12
M  V30 44 1 25 33
M  V30 45 1 29 37
M  V30 46 1 31 38
M  V30 47 1 35 41
M  V30 48 1 6 44
M  V30 49 1 6 45
M  V30 50 1 7 46
M  V30 51 1 8 47
M  V30 52 1 8 48
M  V30 53 1 9 49
M  V30 54 1 9 50
M  V30 55 1 10 51
M  V30 56 1 10 52
M  V30 57 1 12 53
M  V30 58 1 13 54
M  V30 59 1 13 55
M  V30 60 1 16 56
M  V30 61 1 17 57
M  V30 62 1 18 58
M  V30 63 1 20 59
M  V30 64 1 21 60
M  V30 65 1 22 61
M  V30 66 1 23 62
M  V30 67 1 25 63
M  V30 68 1 26 64
M  V30 69 1 27 65
M  V30 70 1 29 66
M  V30 71 1 30 67
M  V30 72 1 31 68
M  V30 73 1 34 69
M  V30 74 1 35 70
M  V30 75 1 38 71
M  V30 76 1 39 72
M  V30 77 1 39 73
M  V30 78 1 39 74
M  V30 79 1 40 75
M  V30 80 1 41 76
M  V30 81 1 42 77
M  V30 82 1 42 78
M  V30 83 1 42 79
M  V30 84 1 43 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447923

>  <DATABASE_ID>
DB02804

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

$$$$
DB03250
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8711 -0.4878 0.8945 0
M  V30 2 C -2.3627 -1.4745 -0.4258 0
M  V30 3 C -0.2707 -0.4274 0.2619 0
M  V30 4 C -1.2635 -1.7105 -1.2506 0
M  V30 5 C -3.631 -2.0035 -0.7118 0
M  V30 6 N -0.0769 -1.1217 -0.8423 0
M  V30 7 C 0.8139 0.3217 1.0023 0 CFG=2
M  V30 8 C -1.4369 -2.5073 -2.4015 0
M  V30 9 C -3.778 -2.7899 -1.8601 0
M  V30 10 O 0.3363 1.6494 1.2777 0
M  V30 11 C 2.1038 0.4318 0.1553 0 CFG=2
M  V30 12 C -2.6941 -3.0577 -2.6994 0
M  V30 13 C 1.1573 2.2977 2.2832 0 CFG=1
M  V30 14 O 2.8883 -0.7641 0.2754 0
M  V30 15 C 2.9425 1.6564 0.5922 0 CFG=2
M  V30 16 C -2.881 -3.8763 -3.9435 0
M  V30 17 C 2.6654 2.0434 2.0561 0 CFG=2
M  V30 18 C 0.8109 3.7905 2.2337 0
M  V30 19 O 2.6941 2.7858 -0.2556 0
M  V30 20 O 3.0693 0.9751 2.926 0
M  V30 21 O -0.5829 3.9704 2.4911 0
M  V30 22 H -4.4787 -1.8063 -0.0624 0
M  V30 23 H 0.9951 -0.2219 1.9395 0
M  V30 24 H -0.5831 -2.6856 -3.0484 0
M  V30 25 H -4.761 -3.1969 -2.0929 0
M  V30 26 H 1.8685 0.5533 -0.9098 0
M  V30 27 H 0.8356 1.8961 3.2528 0
M  V30 28 H 2.3789 -1.4644 -0.1805 0
M  V30 29 H 4.0067 1.416 0.4844 0
M  V30 30 H -3.6672 -4.6257 -3.8035 0
M  V30 31 H -3.1554 -3.227 -4.7806 0
M  V30 32 H -1.9619 -4.4143 -4.1987 0
M  V30 33 H 3.2475 2.9248 2.347 0
M  V30 34 H 1.3699 4.3538 2.9868 0
M  V30 35 H 1.0125 4.2207 1.2486 0
M  V30 36 H 1.7429 2.8058 -0.4714 0
M  V30 37 H 3.9661 0.6941 2.664 0
M  V30 38 H -1.0436 3.3014 1.9486 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 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 4 6
M  V30 22 1 9 12
M  V30 23 1 15 17
M  V30 24 1 5 22
M  V30 25 1 7 23
M  V30 26 1 8 24
M  V30 27 1 9 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
22298966

>  <DATABASE_ID>
DB03250

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

$$$$
DB02872
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 79 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -4.3733 -4.6167 6.3217 0
M  V30 2 C -3.3421 -3.549 5.1516 0
M  V30 3 C -2.1267 -4.0273 4.6696 0
M  V30 4 C -3.8 -2.2881 4.7808 0
M  V30 5 C -1.3654 -3.2381 3.8039 0
M  V30 6 C -3.0375 -1.5012 3.9142 0
M  V30 7 C -1.8164 -1.9683 3.4042 0
M  V30 8 C -0.9773 -1.1311 2.4599 0 CFG=2
M  V30 9 N -1.5087 0.2452 2.1933 0
M  V30 10 C -0.6555 -1.7233 1.0632 0 CFG=2
M  V30 11 C -1.1174 0.5155 0.9812 0
M  V30 12 N -0.5351 -0.524 0.2619 0
M  V30 13 C -1.6926 -2.6722 0.4641 0
M  V30 14 C -1.2858 1.8428 0.3803 0
M  V30 15 C -0.1034 -0.5046 -1.0532 0
M  V30 16 C -3.0467 -2.3167 0.3428 0
M  V30 17 C -1.2857 -3.9316 -0.0096 0
M  V30 18 C -0.1762 2.6665 0.139 0
M  V30 19 C -2.5823 2.2785 0.1017 0
M  V30 20 O -0.7014 0.1125 -1.935 0
M  V30 21 N 0.9789 -1.3193 -1.3468 0
M  V30 22 C -3.9715 -3.2021 -0.2151 0
M  V30 23 C -2.2097 -4.8172 -0.5692 0
M  V30 24 O 1.0541 2.1755 0.4997 0
M  V30 25 C -0.3818 3.9192 -0.4546 0
M  V30 26 C -2.7716 3.5354 -0.4687 0
M  V30 27 C 2.1932 -1.2998 -0.5269 0
M  V30 28 C 1.2173 -1.7019 -2.7367 0
M  V30 29 C -3.5488 -4.4488 -0.6665 0
M  V30 30 C 2.081 3.1392 0.7353 0
M  V30 31 C -1.6773 4.3557 -0.7582 0
M  V30 32 C 3.276 -0.4196 -1.1935 0
M  V30 33 C 2.3003 -0.8111 -3.3766 0
M  V30 34 Br -4.7992 -5.6479 -1.4221 0
M  V30 35 C 3.1855 2.4684 1.5318 0
M  V30 36 O -2.0079 5.5556 -1.3283 0
M  V30 37 N 3.5475 -0.8413 -2.5826 0
M  V30 38 C -0.9383 6.4178 -1.6927 0
M  V30 39 C 4.6456 -0.0793 -3.2044 0
M  V30 40 C 4.4989 1.4478 -3.3449 0
M  V30 41 O 4.7039 2.1103 -2.0992 0
M  V30 42 H -1.764 -5.0093 4.9602 0
M  V30 43 H -4.7446 -1.9056 5.1576 0
M  V30 44 H -0.4168 -3.6268 3.4411 0
M  V30 45 H -3.4067 -0.5154 3.6363 0
M  V30 46 H -0.0234 -0.9593 2.9827 0
M  V30 47 H 0.3036 -2.2489 1.1133 0
M  V30 48 H -3.3961 -1.3447 0.6856 0
M  V30 49 H -0.2419 -4.2329 0.0472 0
M  V30 50 H -3.4357 1.6417 0.3157 0
M  V30 51 H -5.0143 -2.9066 -0.2929 0
M  V30 52 H -1.875 -5.7867 -0.9279 0
M  V30 53 H 0.4681 4.5474 -0.6855 0
M  V30 54 H -3.7781 3.8763 -0.6993 0
M  V30 55 H 2.5444 -2.3327 -0.4241 0
M  V30 56 H 1.9903 -0.8978 0.4699 0
M  V30 57 H 1.5403 -2.7499 -2.7362 0
M  V30 58 H 0.2894 -1.6425 -3.3158 0
M  V30 59 H 1.6998 3.9886 1.3151 0
M  V30 60 H 2.4826 3.4896 -0.2218 0
M  V30 61 H 4.1918 -0.4855 -0.5951 0
M  V30 62 H 2.9273 0.619 -1.1723 0
M  V30 63 H 2.4961 -1.1793 -4.3901 0
M  V30 64 H 1.9148 0.2119 -3.46 0
M  V30 65 H 3.9974 3.1711 1.739 0
M  V30 66 H 2.7968 2.0869 2.4818 0
M  V30 67 H 3.5932 1.6112 0.9889 0
M  V30 68 H -0.3705 6.7351 -0.8118 0
M  V30 69 H -1.3711 7.3131 -2.1494 0
M  V30 70 H -0.2864 5.9469 -2.4358 0
M  V30 71 H 4.8126 -0.4978 -4.2049 0
M  V30 72 H 5.5606 -0.2903 -2.6363 0
M  V30 73 H 5.2643 1.8145 -4.0374 0
M  V30 74 H 3.5218 1.7334 -3.7439 0
M  V30 75 H 4.6272 3.0631 -2.2772 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 13 17
M  V30 17 2 14 18
M  V30 18 1 14 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 2 19 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 6 7
M  V30 42 1 11 12
M  V30 43 1 23 29
M  V30 44 1 26 31
M  V30 45 1 33 37
M  V30 46 1 3 42
M  V30 47 1 4 43
M  V30 48 1 5 44
M  V30 49 1 6 45
M  V30 50 1 8 46
M  V30 51 1 10 47
M  V30 52 1 16 48
M  V30 53 1 17 49
M  V30 54 1 19 50
M  V30 55 1 22 51
M  V30 56 1 23 52
M  V30 57 1 25 53
M  V30 58 1 26 54
M  V30 59 1 27 55
M  V30 60 1 27 56
M  V30 61 1 28 57
M  V30 62 1 28 58
M  V30 63 1 30 59
M  V30 64 1 30 60
M  V30 65 1 32 61
M  V30 66 1 32 62
M  V30 67 1 33 63
M  V30 68 1 33 64
M  V30 69 1 35 65
M  V30 70 1 35 66
M  V30 71 1 35 67
M  V30 72 1 38 68
M  V30 73 1 38 69
M  V30 74 1 38 70
M  V30 75 1 39 71
M  V30 76 1 39 72
M  V30 77 1 40 73
M  V30 78 1 40 74
M  V30 79 1 41 75
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>
5288631

>  <DATABASE_ID>
DB02872

>  <SMILES>
[H][C@]1(N=C(N(C(=O)N2CCN(CCO)CC2)[C@]1([H])C1=CC=C(Br)C=C1)C1=C(OCC)C=C(OC)C=C1)C1=CC=C(Br)C=C1

$$$$
DB02639
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 1.6053 2.1677 -5.8691 0
M  V30 2 C 1.5408 1.3471 -4.9611 0
M  V30 3 O 0.6582 1.4779 -3.9035 0
M  V30 4 C 2.415 0.1639 -4.955 0
M  V30 5 C 0.6088 0.5159 -2.8764 0
M  V30 6 C 2.3917 -0.7692 -3.9919 0
M  V30 7 C 1.4427 -0.6015 -2.8834 0
M  V30 8 C -0.3169 0.746 -1.8575 0
M  V30 9 C 3.3054 -1.9581 -4.032 0
M  V30 10 C 1.3229 -1.5026 -1.8197 0
M  V30 11 C -0.4293 -0.1596 -0.8043 0
M  V30 12 C 0.3955 -1.2841 -0.7884 0
M  V30 13 O -1.3618 0.1737 0.137 0
M  V30 14 C -1.5907 -0.7403 1.2201 0 CFG=1
M  V30 15 O -0.4952 -0.7852 2.1453 0
M  V30 16 C -2.8868 -0.3228 1.9464 0 CFG=2
M  V30 17 C -0.2267 0.4936 2.7545 0 CFG=1
M  V30 18 O -3.9917 -0.2901 1.0314 0
M  V30 19 C -2.6813 1.0356 2.6293 0 CFG=2
M  V30 20 C -1.4446 1.0013 3.5381 0 CFG=2
M  V30 21 C 0.9893 0.3 3.6681 0
M  V30 22 O -3.8249 1.3754 3.428 0
M  V30 23 O -1.2458 2.3226 4.0537 0
M  V30 24 O 2.1035 -0.1598 2.904 0
M  V30 25 H 3.0911 0.1007 -5.8002 0
M  V30 26 H -0.9462 1.6313 -1.8894 0
M  V30 27 H 3.9525 -1.9446 -4.9161 0
M  V30 28 H 2.7304 -2.8895 -4.0661 0
M  V30 29 H 3.9588 -1.9762 -3.1532 0
M  V30 30 H 1.9463 -2.3916 -1.7644 0
M  V30 31 H 0.354 -2.0141 0.0141 0
M  V30 32 H -1.7535 -1.7467 0.8145 0
M  V30 33 H -3.1346 -1.0683 2.7116 0
M  V30 34 H 0.0582 1.2071 1.9709 0
M  V30 35 H -3.8475 0.4612 0.4285 0
M  V30 36 H -2.5945 1.8341 1.8823 0
M  V30 37 H -1.6574 0.345 4.3919 0
M  V30 38 H 1.28 1.233 4.1587 0
M  V30 39 H 0.7878 -0.4551 4.435 0
M  V30 40 H -3.5906 2.211 3.8765 0
M  V30 41 H -0.6744 2.2615 4.8401 0
M  V30 42 H 1.7563 -0.8637 2.3235 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 6 7
M  V30 25 1 11 12
M  V30 26 1 19 20
M  V30 27 1 4 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 9 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 12 31
M  V30 34 1 14 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 23 41
M  V30 44 1 24 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 14 16 17 19 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
87330

>  <DATABASE_ID>
DB02639

>  <SMILES>
CC1=CC(=O)OC2=C1C=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2

$$$$
DB02587
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 -0.7999 -3.363 -1.04 0
M  V30 2 C -1.2752 -2.2316 -0.9179 0
M  V30 3 C -0.4131 -0.9866 -0.6425 0 CFG=1
M  V30 4 C -2.7729 -2.0711 -1.0108 0
M  V30 5 O -0.1687 -0.4592 -1.9782 0
M  V30 6 C -1.2906 0.0529 0.1181 0 CFG=2
M  V30 7 C 1.0159 -1.2699 0.0103 0 CFG=2
M  V30 8 C -3.2622 -0.6386 -1.2534 0 CFG=1
M  V30 9 O -2.4133 0.396 -0.7431 0
M  V30 10 C -0.4816 1.3822 0.2389 0 CFG=1
M  V30 11 C -1.8707 -0.3611 1.4858 0
M  V30 12 C 1.7654 0.1305 0.169 0 CFG=1
M  V30 13 C 1.9303 -2.1637 -0.921 0 CFG=1
M  V30 14 C 0.8243 -2.0311 1.3489 0
M  V30 15 C -3.4495 -0.393 -2.7464 0
M  V30 16 C -4.6419 -0.4509 -0.6006 0
M  V30 17 O -1.2509 2.3401 1.0185 0
M  V30 18 C 0.9141 1.2175 0.8759 0 CFG=2
M  V30 19 C 3.275 0.0542 0.6423 0
M  V30 20 O 2.0468 -1.6446 -2.2495 0
M  V30 21 C 3.3732 -2.2941 -0.4158 0
M  V30 22 C -3.1125 0.7093 -3.4336 0
M  V30 23 C -1.0779 3.6508 0.6983 0
M  V30 24 O 0.7946 0.9649 2.2708 0
M  V30 25 C 4.0478 -0.9347 -0.2665 0
M  V30 26 C 3.4966 -0.3388 2.1159 0
M  V30 27 C 3.9544 1.4378 0.4608 0
M  V30 28 O -0.2836 4.0792 -0.1248 0
M  V30 29 C -1.9917 4.5046 1.5221 0
M  V30 30 H -3.1783 -2.4623 -0.0701 0
M  V30 31 H -3.1402 -2.7503 -1.7907 0
M  V30 32 H -0.9646 0.0355 -2.2564 0
M  V30 33 H -0.3599 1.7867 -0.7755 0
M  V30 34 H -2.2856 -1.3698 1.4858 0
M  V30 35 H -2.6965 0.3025 1.7692 0
M  V30 36 H -1.1499 -0.3325 2.2998 0
M  V30 37 H 1.8452 0.5155 -0.8609 0
M  V30 38 H 1.5234 -3.1741 -1.0101 0
M  V30 39 H 1.6609 -2.6878 1.5928 0
M  V30 40 H -0.0458 -2.6936 1.3247 0
M  V30 41 H 0.697 -1.373 2.2059 0
M  V30 42 H -3.9447 -1.1891 -3.3038 0
M  V30 43 H -5.0206 0.5662 -0.7599 0
M  V30 44 H -4.5878 -0.5872 0.4847 0
M  V30 45 H -5.3798 -1.1594 -0.9938 0
M  V30 46 H 1.423 2.1832 0.7957 0
M  V30 47 H 1.1738 -1.2809 -2.5017 0
M  V30 48 H 3.4259 -2.8475 0.5253 0
M  V30 49 H 3.9549 -2.8769 -1.142 0
M  V30 50 H -2.658 1.5737 -2.9577 0
M  V30 51 H -3.3123 0.7817 -4.4992 0
M  V30 52 H 0.307 1.7165 2.655 0
M  V30 53 H 5.0672 -1.0851 0.1122 0
M  V30 54 H 4.1673 -0.4934 -1.2654 0
M  V30 55 H 3.1117 -1.3268 2.3628 0
M  V30 56 H 4.569 -0.3642 2.3479 0
M  V30 57 H 3.0548 0.3829 2.8076 0
M  V30 58 H 5.038 1.3677 0.6139 0
M  V30 59 H 3.7909 1.8333 -0.5478 0
M  V30 60 H 3.5795 2.1743 1.179 0
M  V30 61 H -3.0298 4.2072 1.353 0
M  V30 62 H -1.7317 4.4115 2.5794 0
M  V30 63 H -1.8782 5.5505 1.223 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 8 9
M  V30 30 1 12 18
M  V30 31 1 21 25
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 5 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 13 38
M  V30 41 1 14 39
M  V30 42 1 14 40
M  V30 43 1 14 41
M  V30 44 1 15 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 16 45
M  V30 48 1 18 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 22 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 25 54
M  V30 57 1 26 55
M  V30 58 1 26 56
M  V30 59 1 26 57
M  V30 60 1 27 58
M  V30 61 1 27 59
M  V30 62 1 27 60
M  V30 63 1 29 61
M  V30 64 1 29 62
M  V30 65 1 29 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 3 6 7 8 10 12 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
47936

>  <DATABASE_ID>
DB02587

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

$$$$
DB03196
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 4.8951 -2.8064 -1.9237 0
M  V30 2 N 3.9352 -2.6152 -2.6838 0 CHG=1
M  V30 3 O 3.8487 -3.0653 -3.8349 0 CHG=-1
M  V30 4 C 2.8235 -1.7955 -2.1858 0
M  V30 5 C 1.7243 -1.5382 -3.0117 0
M  V30 6 C 2.868 -1.2778 -0.8852 0
M  V30 7 C 0.672 -0.7567 -2.5267 0
M  V30 8 C 1.8075 -0.4958 -0.4116 0
M  V30 9 C 0.7096 -0.2272 -1.2316 0
M  V30 10 O -0.3878 0.511 -0.8889 0
M  V30 11 C -0.3282 1.2722 0.3205 0 CFG=2
M  V30 12 O -0.4747 0.4337 1.4827 0
M  V30 13 C -1.5458 2.2024 0.3813 0 CFG=2
M  V30 14 C -1.8986 0.237 1.7047 0 CFG=2
M  V30 15 O -1.3754 3.2347 1.3605 0
M  V30 16 C -2.6438 1.2369 0.8141 0 CFG=2
M  V30 17 C -2.1664 0.4474 3.195 0
M  V30 18 O -3.2021 0.5652 -0.3218 0
M  V30 19 O -1.4233 -0.5025 3.9582 0
M  V30 20 H 1.6691 -1.9338 -4.0237 0
M  V30 21 H 3.7124 -1.4765 -0.2275 0
M  V30 22 H -0.1839 -0.5568 -3.1687 0
M  V30 23 H 1.8655 -0.1266 0.6083 0
M  V30 24 H 0.604 1.8452 0.3926 0
M  V30 25 H -1.7583 2.6691 -0.5854 0
M  V30 26 H -2.1187 -0.8015 1.432 0
M  V30 27 H -0.8304 2.8887 2.0902 0
M  V30 28 H -3.4682 1.7307 1.3375 0
M  V30 29 H -3.2272 0.3178 3.4288 0
M  V30 30 H -1.8512 1.4416 3.5249 0
M  V30 31 H -2.4773 0.1279 -0.8099 0
M  V30 32 H -0.5321 -0.5375 3.5617 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 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 8 9
M  V30 20 1 14 16
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 11 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
151437

>  <DATABASE_ID>
DB03196

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

$$$$
DB02676
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3451 0.3873 -0.8523 0
M  V30 2 C -3.9473 -0.9646 -1.0557 0
M  V30 3 C -2.9027 -1.0996 -2.1977 0
M  V30 4 N -1.6029 -0.3701 -2.0178 0
M  V30 5 C -2.5913 -2.6119 -2.4034 0
M  V30 6 C -3.5266 -0.53 -3.5033 0
M  V30 7 C -1.1006 -0.3388 -0.6448 0
M  V30 8 O -1.5586 -2.8086 -3.3738 0
M  V30 9 O -2.5898 -0.6106 -4.5868 0
M  V30 10 C 0.3016 0.2792 -0.6248 0
M  V30 11 C 0.8505 0.3427 0.8036 0
M  V30 12 N 2.1859 0.9361 0.7846 0
M  V30 13 C 2.8151 1.1772 2.1212 0
M  V30 14 C 2.1934 2.4505 2.7482 0
M  V30 15 C 4.3228 1.458 1.8445 0
M  V30 16 C 2.6768 -0.0175 3.1026 0
M  V30 17 O 2.1403 3.5086 1.791 0
M  V30 18 O 4.966 0.2999 1.3007 0
M  V30 19 O 3.4803 0.1409 4.2694 0
M  V30 20 H -4.9455 0.405 -0.0877 0
M  V30 21 H -3.5577 -1.3575 -0.1103 0
M  V30 22 H -4.8487 -1.5382 -1.3012 0
M  V30 23 H -0.9147 -0.8689 -2.5945 0
M  V30 24 H -2.2501 -3.0727 -1.4704 0
M  V30 25 H -3.4798 -3.1574 -2.7401 0
M  V30 26 H -4.4158 -1.0997 -3.7936 0
M  V30 27 H -3.8196 0.5204 -3.3953 0
M  V30 28 H -1.7592 0.2663 -0.0129 0
M  V30 29 H -1.0525 -1.3506 -0.2268 0
M  V30 30 H -1.831 -2.2984 -4.1682 0
M  V30 31 H -1.899 0.0385 -4.341 0
M  V30 32 H 0.2661 1.2901 -1.0518 0
M  V30 33 H 0.9767 -0.3152 -1.2543 0
M  V30 34 H 0.8845 -0.6711 1.2167 0
M  V30 35 H 0.1721 0.9419 1.4203 0
M  V30 36 H 2.8256 0.3356 0.25 0
M  V30 37 H 2.7742 2.8024 3.6071 0
M  V30 38 H 1.1695 2.2672 3.0911 0
M  V30 39 H 4.8586 1.7582 2.7523 0
M  V30 40 H 4.4456 2.2682 1.1164 0
M  V30 41 H 1.639 -0.1615 3.4242 0
M  V30 42 H 2.997 -0.9478 2.6205 0
M  V30 43 H 1.9584 3.0605 0.9372 0
M  V30 44 H 5.2123 -0.2571 2.0621 0
M  V30 45 H 2.9761 0.6686 4.9138 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 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 1 20
M  V30 20 1 2 21
M  V30 21 1 2 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 9 31
M  V30 31 1 10 32
M  V30 32 1 10 33
M  V30 33 1 11 34
M  V30 34 1 11 35
M  V30 35 1 12 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 38 1 15 39
M  V30 39 1 15 40
M  V30 40 1 16 41
M  V30 41 1 16 42
M  V30 42 1 17 43
M  V30 43 1 18 44
M  V30 44 1 19 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
125132

>  <DATABASE_ID>
DB02676

>  <SMILES>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

$$$$
DB03199
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 80 84 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1234 4.0971 -0.9628 0
M  V30 2 C 0.6048 4.061 0.1492 0
M  V30 3 C -0.1774 2.8499 0.4922 0
M  V30 4 C 0.7344 5.1751 1.1282 0
M  V30 5 C -0.2595 1.7684 -0.4051 0
M  V30 6 C -0.8449 2.7707 1.7076 0
M  V30 7 C 1.517 6.322 0.8668 0
M  V30 8 C 0.0513 5.0759 2.3438 0
M  V30 9 O 0.3665 1.8037 -1.6299 0
M  V30 10 C -0.9911 0.6022 -0.0963 0
M  V30 11 C -0.7688 3.8931 2.6578 0
M  V30 12 C -1.5967 1.624 2.0164 0
M  V30 13 O 2.179 6.3807 -0.3288 0
M  V30 14 C 1.5878 7.3395 1.83 0
M  V30 15 C 0.1313 6.1011 3.2958 0
M  V30 16 C -1.6781 0.533 1.1304 0
M  V30 17 C -0.9677 -0.5682 -1.0573 0 CFG=1
M  V30 18 O -1.3922 3.8308 3.7147 0
M  V30 19 O -2.2968 1.5128 3.1931 0
M  V30 20 C 2.9783 7.5199 -0.6151 0
M  V30 21 C 0.8982 7.2304 3.0373 0
M  V30 22 C -2.5576 -0.6641 1.4998 0 CFG=1
M  V30 23 O 0.3082 -1.1913 -0.886 0
M  V30 24 C -2.0992 -1.5767 -0.8228 0
M  V30 25 C -4.0386 -0.2842 1.4949 0
M  V30 26 C -2.2961 -1.9479 0.657 0 CFG=1
M  V30 27 C 0.9797 -1.4689 -2.108 0 CFG=2
M  V30 28 O -4.8471 -0.6887 2.3238 0
M  V30 29 O -4.3641 0.489 0.419 0
M  V30 30 O -1.0963 -2.5833 1.1409 0
M  V30 31 C -3.4249 -3.0042 0.8174 0
M  V30 32 O 0.4507 -2.6302 -2.7549 0
M  V30 33 C 2.4798 -1.6201 -1.835 0
M  V30 34 C -5.742 0.8593 0.363 0
M  V30 35 C -3.1399 -4.3592 0.1727 0
M  V30 36 C 0.6184 -3.8289 -1.9756 0 CFG=2
M  V30 37 C 2.7705 -2.9163 -1.0568 0 CFG=1
M  V30 38 C 2.1198 -4.121 -1.7947 0 CFG=2
M  V30 39 C -0.1033 -4.9504 -2.7154 0
M  V30 40 N 4.2138 -3.009 -0.7052 0
M  V30 41 O 2.7076 -4.3292 -3.0895 0
M  V30 42 C 4.4385 -3.9581 0.3867 0
M  V30 43 C 5.1031 -3.3252 -1.8215 0
M  V30 44 H 0.8403 2.6644 -1.7131 0
M  V30 45 H 2.1769 8.238 1.6706 0
M  V30 46 H -0.4021 6.0229 4.2422 0
M  V30 47 H -1.0908 -0.1865 -2.0797 0
M  V30 48 H -2.1603 2.3315 3.724 0
M  V30 49 H 2.3701 8.4297 -0.6498 0
M  V30 50 H 3.4202 7.3777 -1.6059 0
M  V30 51 H 3.7982 7.6173 0.1038 0
M  V30 52 H 0.9619 8.0267 3.776 0
M  V30 53 H -2.3106 -0.9092 2.5435 0
M  V30 54 H -3.035 -1.1602 -1.2167 0
M  V30 55 H -1.8798 -2.4733 -1.4088 0
M  V30 56 H 0.8616 -0.6264 -2.7992 0
M  V30 57 H -1.2016 -2.7624 2.0915 0
M  V30 58 H -4.3674 -2.6273 0.4036 0
M  V30 59 H -3.587 -3.1879 1.8876 0
M  V30 60 H 2.8387 -0.7556 -1.2625 0
M  V30 61 H 3.006 -1.6281 -2.796 0
M  V30 62 H -5.8853 1.4979 -0.5128 0
M  V30 63 H -6.3717 -0.0287 0.2511 0
M  V30 64 H -6.0245 1.4271 1.2551 0
M  V30 65 H -3.9517 -5.0567 0.4048 0
M  V30 66 H -3.0784 -4.2821 -0.916 0
M  V30 67 H -2.2095 -4.7981 0.5447 0
M  V30 68 H 0.1403 -3.7062 -0.9978 0
M  V30 69 H 2.2381 -2.8091 -0.1 0
M  V30 70 H 2.2545 -5.0424 -1.2189 0
M  V30 71 H 0.0048 -5.9046 -2.1913 0
M  V30 72 H 0.2681 -5.0637 -3.7393 0
M  V30 73 H -1.1711 -4.7197 -2.7991 0
M  V30 74 H 2.3061 -3.6674 -3.6835 0
M  V30 75 H 4.1976 -4.9882 0.1031 0
M  V30 76 H 3.8393 -3.6914 1.2645 0
M  V30 77 H 5.4856 -3.9299 0.7093 0
M  V30 78 H 4.997 -4.3576 -2.1701 0
M  V30 79 H 4.9565 -2.6478 -2.6675 0
M  V30 80 H 6.1463 -3.1937 -1.5103 0
M  V30 END ATOM
M  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 22 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 1 8 11
M  V30 44 1 12 16
M  V30 45 1 15 21
M  V30 46 1 24 26
M  V30 47 1 37 38
M  V30 48 1 9 44
M  V30 49 1 14 45
M  V30 50 1 15 46
M  V30 51 1 17 47
M  V30 52 1 19 48
M  V30 53 1 20 49
M  V30 54 1 20 50
M  V30 55 1 20 51
M  V30 56 1 21 52
M  V30 57 1 22 53
M  V30 58 1 24 54
M  V30 59 1 24 55
M  V30 60 1 27 56
M  V30 61 1 30 57
M  V30 62 1 31 58
M  V30 63 1 31 59
M  V30 64 1 33 60
M  V30 65 1 33 61
M  V30 66 1 34 62
M  V30 67 1 34 63
M  V30 68 1 34 64
M  V30 69 1 35 65
M  V30 70 1 35 66
M  V30 71 1 35 67
M  V30 72 1 36 68
M  V30 73 1 37 69
M  V30 74 1 38 70
M  V30 75 1 39 71
M  V30 76 1 39 72
M  V30 77 1 39 73
M  V30 78 1 41 74
M  V30 79 1 42 75
M  V30 80 1 42 76
M  V30 81 1 42 77
M  V30 82 1 43 78
M  V30 83 1 43 79
M  V30 84 1 43 80
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 17 22 26 27 36 37 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
42627031

>  <DATABASE_ID>
DB03199

>  <SMILES>
[H][C@@]1(C[C@]([H])(N(C)C)[C@]([H])(O)[C@]([H])(C)O1)O[C@@]1([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O

$$$$
DB02859
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1412 -1.6651 -0.3169 0
M  V30 2 C 1.0829 -2.1267 0.0947 0
M  V30 3 O 0.7671 -2.2689 1.4129 0
M  V30 4 C 0.0015 -2.7103 -0.8031 0 CFG=2
M  V30 5 C 1.8069 -2.0251 2.3789 0 CFG=2
M  V30 6 C -1.0769 -1.6584 -1.1713 0 CFG=2
M  V30 7 C -0.5529 -3.9889 -0.1518 0
M  V30 8 C 1.4418 -2.7225 3.6812 0
M  V30 9 C 2.0664 -0.5245 2.5907 0
M  V30 10 O -0.4453 -0.6586 -1.9957 0
M  V30 11 O -1.5584 -1.0665 0.0393 0
M  V30 12 C -2.27 -2.3344 -1.9404 0 CFG=2
M  V30 13 C 0.1066 -2.8868 4.0826 0
M  V30 14 C 2.4587 -3.197 4.5255 0
M  V30 15 C 0.8133 0.3003 2.9215 0
M  V30 16 C -1.3092 0.4084 -2.4351 0 CFG=1
M  V30 17 O -1.7846 -3.1937 -2.9846 0
M  V30 18 C -3.2045 -1.2459 -2.4999 0 CFG=2
M  V30 19 C -0.2028 -3.5156 5.2899 0
M  V30 20 C 2.1475 -3.8262 5.7325 0
M  V30 21 C 1.0017 1.8007 2.6613 0
M  V30 22 C -0.46 1.5016 -3.1622 0 CFG=2
M  V30 23 C -2.4515 -0.1729 -3.3023 0 CFG=2
M  V30 24 C -2.7185 -4.1858 -3.39 0
M  V30 25 O -3.8818 -0.6195 -1.3959 0
M  V30 26 C 0.8171 -3.9858 6.1138 0
M  V30 27 C 1.0834 2.0974 1.1607 0
M  V30 28 C 0.5876 2.0709 -2.2195 0
M  V30 29 C -1.3307 2.601 -3.7913 0
M  V30 30 C -1.9593 -0.7276 -4.6465 0
M  V30 31 C 1.2209 3.594 0.8328 0 CFG=2
M  V30 32 C 0.5789 3.2773 -1.6223 0
M  V30 33 O -0.0303 4.2155 1.1776 0
M  V30 34 C 1.643 3.751 -0.6649 0 CFG=1
M  V30 35 C -0.0097 5.6338 1.1299 0
M  V30 36 O 1.9331 5.1135 -1.0104 0
M  V30 37 C 3.2777 5.4797 -0.7339 0
M  V30 38 H 0.5272 -3.0215 -1.7168 0
M  V30 39 H 2.7261 -2.499 2.0079 0
M  V30 40 H 0.2581 -4.6127 0.2415 0
M  V30 41 H -1.2288 -3.7593 0.6792 0
M  V30 42 H -1.1009 -4.6023 -0.8715 0
M  V30 43 H 2.5289 -0.1454 1.6768 0
M  V30 44 H 2.8106 -0.3753 3.3836 0
M  V30 45 H -2.465 -0.7443 -0.1389 0
M  V30 46 H -2.8377 -2.9322 -1.2138 0
M  V30 47 H -0.7032 -2.5195 3.4548 0
M  V30 48 H 3.5034 -3.0782 4.2462 0
M  V30 49 H 0.5651 0.1584 3.9801 0
M  V30 50 H -0.0506 -0.0504 2.3463 0
M  V30 51 H -1.7427 0.883 -1.5443 0
M  V30 52 H -3.9829 -1.6933 -3.1261 0
M  V30 53 H -1.2413 -3.6352 5.5868 0
M  V30 54 H 2.944 -4.1904 6.3758 0
M  V30 55 H 0.1509 2.3396 3.0946 0
M  V30 56 H 1.9046 2.1593 3.1688 0
M  V30 57 H 0.1091 1.0256 -3.9717 0
M  V30 58 H -3.1663 0.6319 -3.5155 0
M  V30 59 H -3.5959 -3.7335 -3.8583 0
M  V30 60 H -2.2313 -4.8286 -4.128 0
M  V30 61 H -3.0212 -4.8039 -2.5397 0
M  V30 62 H -4.5626 -0.0291 -1.7705 0
M  V30 63 H 0.5751 -4.4745 7.0536 0
M  V30 64 H 1.939 1.5702 0.7295 0
M  V30 65 H 0.1759 1.698 0.6907 0
M  V30 66 H 1.4076 1.3839 -2.0029 0
M  V30 67 H -2.0221 3.0337 -3.0596 0
M  V30 68 H -1.928 2.2189 -4.6235 0
M  V30 69 H -0.7135 3.4089 -4.2008 0
M  V30 70 H -1.6691 0.0792 -5.3255 0
M  V30 71 H -1.0873 -1.3779 -4.5343 0
M  V30 72 H -2.7504 -1.2942 -5.149 0
M  V30 73 H 1.9993 4.0258 1.4737 0
M  V30 74 H -0.2409 3.9726 -1.7758 0
M  V30 75 H 2.5511 3.156 -0.8359 0
M  V30 76 H -0.0936 5.9859 0.0993 0
M  V30 77 H -0.8836 6.0017 1.6752 0
M  V30 78 H 0.8879 6.0382 1.6069 0
M  V30 79 H 3.9683 4.8847 -1.3389 0
M  V30 80 H 3.4063 6.5327 -0.9986 0
M  V30 81 H 3.5068 5.3597 0.3283 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 18 23
M  V30 38 1 20 26
M  V30 39 1 32 34
M  V30 40 1 4 38
M  V30 41 1 5 39
M  V30 42 1 7 40
M  V30 43 1 7 41
M  V30 44 1 7 42
M  V30 45 1 9 43
M  V30 46 1 9 44
M  V30 47 1 11 45
M  V30 48 1 12 46
M  V30 49 1 13 47
M  V30 50 1 14 48
M  V30 51 1 15 49
M  V30 52 1 15 50
M  V30 53 1 16 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 20 54
M  V30 57 1 21 55
M  V30 58 1 21 56
M  V30 59 1 22 57
M  V30 60 1 23 58
M  V30 61 1 24 59
M  V30 62 1 24 60
M  V30 63 1 24 61
M  V30 64 1 25 62
M  V30 65 1 26 63
M  V30 66 1 27 64
M  V30 67 1 27 65
M  V30 68 1 28 66
M  V30 69 1 29 67
M  V30 70 1 29 68
M  V30 71 1 29 69
M  V30 72 1 30 70
M  V30 73 1 30 71
M  V30 74 1 30 72
M  V30 75 1 31 73
M  V30 76 1 32 74
M  V30 77 1 34 75
M  V30 78 1 35 76
M  V30 79 1 35 77
M  V30 80 1 35 78
M  V30 81 1 37 79
M  V30 82 1 37 80
M  V30 83 1 37 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 4 5 6 12 16 18 22 23 31 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5281897

>  <DATABASE_ID>
DB02859

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

$$$$
DB03115
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 I -2.4845 -3.8115 5.8875 0
M  V30 2 C -2.1406 -2.4905 4.3226 0
M  V30 3 C -1.142 -1.5304 4.4331 0
M  V30 4 C -2.9098 -2.5721 3.1622 0
M  V30 5 C -0.9278 -0.6543 3.3721 0
M  V30 6 C -2.6808 -1.6828 2.1037 0
M  V30 7 F 0.0441 0.2648 3.4887 0
M  V30 8 C -1.6862 -0.7045 2.1892 0
M  V30 9 N -1.4206 0.229 1.1713 0
M  V30 10 C -2.1531 0.7035 0.0612 0
M  V30 11 C -3.5572 0.7419 0.0267 0
M  V30 12 C -1.4678 1.1182 -1.1085 0
M  V30 13 F -4.2764 0.4086 1.1096 0
M  V30 14 C -4.2502 1.1736 -1.1025 0
M  V30 15 C 0.0195 1.1107 -1.1304 0
M  V30 16 C -2.1659 1.5693 -2.2428 0
M  V30 17 F -5.5915 1.1937 -1.0796 0
M  V30 18 C -3.5584 1.5873 -2.2336 0
M  V30 19 O 0.6361 1.4562 -0.1263 0
M  V30 20 N 0.5987 0.6726 -2.2969 0
M  V30 21 Br -4.4875 2.1894 -3.7659 0
M  V30 22 O 1.9967 0.8301 -2.406 0
M  V30 23 C 2.6435 -0.3496 -1.9096 0
M  V30 24 C 4.1572 -0.1362 -1.8552 0 CFG=1
M  V30 25 O 4.7048 -0.1571 -3.1834 0
M  V30 26 C 4.5467 1.1816 -1.1788 0
M  V30 27 O 5.9766 1.2643 -1.1305 0
M  V30 28 H -0.5258 -1.4418 5.3216 0
M  V30 29 H -3.6928 -3.3202 3.0619 0
M  V30 30 H -3.286 -1.7845 1.208 0
M  V30 31 H -0.4984 0.6751 1.2685 0
M  V30 32 H -1.6295 1.9322 -3.1165 0
M  V30 33 H 0.1099 0.4186 -3.1459 0
M  V30 34 H 2.2768 -0.5758 -0.9016 0
M  V30 35 H 2.4019 -1.1842 -2.5777 0
M  V30 36 H 4.6244 -0.9764 -1.3295 0
M  V30 37 H 5.5528 0.327 -3.1235 0
M  V30 38 H 4.1506 1.2558 -0.1613 0
M  V30 39 H 4.2057 2.0432 -1.7606 0
M  V30 40 H 6.2721 0.7005 -0.3941 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 1 16 18
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 6 30
M  V30 32 1 9 31
M  V30 33 1 16 32
M  V30 34 1 20 33
M  V30 35 1 23 34
M  V30 36 1 23 35
M  V30 37 1 24 36
M  V30 38 1 25 37
M  V30 39 1 26 38
M  V30 40 1 26 39
M  V30 41 1 27 40
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>
448535

>  <DATABASE_ID>
DB03115

>  <SMILES>
[H]N(OC[C@@H](O)CO)C(=O)C1=CC(Br)=C(F)C(F)=C1N([H])C1=C(F)C=C(I)C=C1

$$$$
DB02691
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.76 3.76 -8.5757 0
M  V30 2 C 2.6656 4.1598 -9.085 0
M  V30 3 O 2.4291 4.622 -10.2352 0 CHG=-1
M  V30 4 C 1.4439 4.0555 -8.134 0
M  V30 5 N 1.797 3.5011 -6.8244 0
M  V30 6 C 0.9144 3.2668 -5.808 0
M  V30 7 O -0.2864 3.5101 -5.8662 0
M  V30 8 C 1.5912 2.6822 -4.5803 0
M  V30 9 C 0.586 2.2322 -3.5161 0
M  V30 10 C 1.215 1.3899 -2.3731 0 CFG=2
M  V30 11 C 0.1027 0.8107 -1.4467 0 CFG=2
M  V30 12 C 2.2342 2.2292 -1.5967 0
M  V30 13 C 0.5023 -0.1098 -0.2451 0 CFG=1
M  V30 14 C -0.9091 -0.0718 -2.2386 0
M  V30 15 C 1.0229 0.5787 1.0389 0 CFG=1
M  V30 16 C -0.8913 -0.7157 0.0788 0 CFG=1
M  V30 17 C 1.5352 -1.1751 -0.7005 0
M  V30 18 C -1.4286 -1.1465 -1.2782 0
M  V30 19 O 0.2795 1.7486 1.3743 0
M  V30 20 C 1.0295 -0.3767 2.2504 0
M  V30 21 C -0.8685 -1.7684 1.2005 0 CFG=1
M  V30 22 C -0.3127 -1.1135 2.506 0 CFG=1
M  V30 23 C -2.2552 -2.4014 1.4302 0 CFG=2
M  V30 24 C -0.2534 -2.1462 3.6982 0 CFG=2
M  V30 25 O -3.2333 -1.3802 1.5944 0
M  V30 26 C -2.2754 -3.3477 2.6335 0
M  V30 27 C -1.6762 -2.7576 3.9262 0 CFG=2
M  V30 28 C 0.2322 -1.4977 5.0286 0
M  V30 29 C 0.7496 -3.2931 3.399 0
M  V30 30 C -2.6566 -1.7713 4.5961 0
M  V30 31 C -0.754 -0.5095 5.6368 0
M  V30 32 C -2.0984 -1.1809 5.8862 0 CFG=1
M  V30 33 O -3.0294 -0.2321 6.3955 0
M  V30 34 H 1.0128 5.0489 -7.9725 0
M  V30 35 H 0.6797 3.4102 -8.5789 0
M  V30 36 H 2.7919 3.293 -6.753 0
M  V30 37 H 2.2602 3.4524 -4.1822 0
M  V30 38 H 2.2021 1.8295 -4.8996 0
M  V30 39 H 0.0811 3.1112 -3.095 0
M  V30 40 H -0.1904 1.646 -4.0198 0
M  V30 41 H 1.7527 0.5553 -2.8403 0
M  V30 42 H -0.4655 1.6653 -1.0509 0
M  V30 43 H 2.8256 1.6097 -0.9209 0
M  V30 44 H 2.9595 2.7084 -2.2596 0
M  V30 45 H 1.7411 3.0134 -1.0133 0
M  V30 46 H -1.738 0.5423 -2.6083 0
M  V30 47 H -0.4433 -0.5536 -3.1058 0
M  V30 48 H 2.0519 0.9182 0.8976 0
M  V30 49 H -1.5558 0.0954 0.4119 0
M  V30 50 H 1.241 -1.6771 -1.6272 0
M  V30 51 H 2.5129 -0.717 -0.8828 0
M  V30 52 H 1.6938 -1.9573 0.0462 0
M  V30 53 H -1.0528 -2.1344 -1.5664 0
M  V30 54 H -2.5223 -1.1944 -1.293 0
M  V30 55 H -0.6438 1.4997 1.5445 0
M  V30 56 H 1.8353 -1.1041 2.116 0
M  V30 57 H 1.282 0.218 3.1355 0
M  V30 58 H -0.2011 -2.5801 0.8947 0
M  V30 59 H -1.0265 -0.3295 2.791 0
M  V30 60 H -2.5434 -2.9707 0.5388 0
M  V30 61 H -4.102 -1.8093 1.6771 0
M  V30 62 H -1.7173 -4.2543 2.37 0
M  V30 63 H -3.3054 -3.6701 2.8317 0
M  V30 64 H -1.5718 -3.5965 4.6305 0
M  V30 65 H 1.2049 -1.0116 4.9004 0
M  V30 66 H 0.4039 -2.2913 5.7699 0
M  V30 67 H 0.7262 -4.0465 4.1956 0
M  V30 68 H 1.7789 -2.9247 3.3449 0
M  V30 69 H 0.5371 -3.8179 2.465 0
M  V30 70 H -2.9227 -0.9463 3.9283 0
M  V30 71 H -3.6045 -2.2794 4.816 0
M  V30 72 H -0.3554 -0.1249 6.5837 0
M  V30 73 H -0.8774 0.3699 4.9938 0
M  V30 74 H -1.9904 -1.9726 6.6368 0
M  V30 75 H -2.6169 0.2063 7.1587 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 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 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 16 18
M  V30 34 1 21 22
M  V30 35 1 26 27
M  V30 36 1 31 32
M  V30 37 1 4 34
M  V30 38 1 4 35
M  V30 39 1 5 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 9 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 12 43
M  V30 47 1 12 44
M  V30 48 1 12 45
M  V30 49 1 14 46
M  V30 50 1 14 47
M  V30 51 1 15 48
M  V30 52 1 16 49
M  V30 53 1 17 50
M  V30 54 1 17 51
M  V30 55 1 17 52
M  V30 56 1 18 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 20 56
M  V30 60 1 20 57
M  V30 61 1 21 58
M  V30 62 1 22 59
M  V30 63 1 23 60
M  V30 64 1 25 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 28 66
M  V30 70 1 29 67
M  V30 71 1 29 68
M  V30 72 1 29 69
M  V30 73 1 30 70
M  V30 74 1 30 71
M  V30 75 1 31 72
M  V30 76 1 31 73
M  V30 77 1 32 74
M  V30 78 1 33 75
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 10 11 13 15 16 21 22 23 24 27 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5460316

>  <DATABASE_ID>
DB02691

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

$$$$
DB02719
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 -2.6072 -2.6863 0.3946 0
M  V30 2 C -2.2027 -1.5314 0.5337 0
M  V30 3 N -2.9424 -0.6184 1.2333 0
M  V30 4 C -0.8225 -1.0619 -0.0244 0 CFG=1
M  V30 5 O -0.1235 -0.4548 1.077 0
M  V30 6 O -0.0872 -2.1898 -0.4883 0
M  V30 7 C -1.0315 -0.0331 -1.1546 0 CFG=2
M  V30 8 C 1.1894 0.0178 0.7126 0 CFG=1
M  V30 9 O -1.6931 -0.5868 -2.3013 0
M  V30 10 C 0.3282 0.517 -1.5893 0 CFG=2
M  V30 11 C 1.1021 1.0805 -0.3927 0 CFG=2
M  V30 12 C 1.8193 0.5852 1.9906 0
M  V30 13 O 0.1161 1.5596 -2.5595 0
M  V30 14 O 2.3851 1.5025 -0.8652 0
M  V30 15 O 1.8987 -0.4273 2.9924 0
M  V30 16 H -2.5865 0.2941 1.4804 0
M  V30 17 H -3.8335 -0.9183 1.6068 0
M  V30 18 H -0.7029 -2.9472 -0.404 0
M  V30 19 H -1.6566 0.7992 -0.8076 0
M  V30 20 H 1.8006 -0.8351 0.3915 0
M  V30 21 H -1.5298 0.0474 -3.0283 0
M  V30 22 H 0.9126 -0.2532 -2.1077 0
M  V30 23 H 0.58 1.9748 -0.0286 0
M  V30 24 H 2.831 0.9595 1.8124 0
M  V30 25 H 1.2091 1.3974 2.3995 0
M  V30 26 H 1.0093 1.9161 -2.7422 0
M  V30 27 H 2.8175 2.0274 -0.1685 0
M  V30 28 H 1.0584 -0.9236 2.9476 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 16 1 3 16
M  V30 17 1 3 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 7 8 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447771

>  <DATABASE_ID>
DB02719

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

$$$$
DB03005
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 95 102 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.5589 -2.3973 -2.0774 0
M  V30 2 C -0.6427 -1.6834 -3.2054 0
M  V30 3 C -1.6863 -2.627 -1.3664 0
M  V30 4 C -1.8429 -1.099 -3.6606 0
M  V30 5 C 0.5183 -1.5323 -3.9534 0
M  V30 6 C -2.9261 -2.0743 -1.6998 0
M  V30 7 C -1.4966 -3.4794 -0.1374 0
M  V30 8 C -3.0121 -1.2792 -2.8657 0
M  V30 9 C -1.8148 -0.4171 -4.9028 0
M  V30 10 C 0.5357 -0.8321 -5.1595 0
M  V30 11 C -4.1452 -2.3744 -0.8565 0
M  V30 12 C -2.7954 -4.0614 0.4041 0
M  V30 13 N -4.2213 -0.622 -3.153 0
M  V30 14 C -0.6383 -0.2756 -5.6391 0
M  V30 15 C -3.8362 -2.9603 0.5195 0
M  V30 16 C -4.2532 0.8403 -3.1994 0
M  V30 17 C -5.557 1.4332 -2.6622 0
M  V30 18 N -5.8654 1.0875 -1.2925 0
M  V30 19 N -6.9141 0.2766 -1.0517 0
M  V30 20 C -5.289 1.5059 -0.118 0
M  V30 21 N -7.0493 0.165 0.2608 0
M  V30 22 C -6.0748 0.9134 0.8486 0
M  V30 23 C -4.0849 2.369 0.0055 0
M  V30 24 C -2.8272 1.5189 0.2112 0
M  V30 25 C -1.5552 2.3672 0.2325 0
M  V30 26 C -0.2933 1.5597 -0.0924 0
M  V30 27 C -0.0131 0.4176 0.8862 0
M  V30 28 C 1.1725 -0.472 0.4815 0
M  V30 29 N 2.4961 0.1898 0.7009 0
M  V30 30 C 3.1419 0.0952 1.9573 0
M  V30 31 C 3.123 0.9188 -0.3504 0
M  V30 32 C 4.3046 0.7379 2.242 0
M  V30 33 C 2.5393 -0.7831 2.9945 0
M  V30 34 C 4.3758 1.6827 -0.0462 0
M  V30 35 C 2.6558 0.9717 -1.6177 0
M  V30 36 C 4.928 1.6066 1.1988 0
M  V30 37 C 5.0019 0.5986 3.5372 0
M  V30 38 C 1.7026 -0.2505 3.9863 0
M  V30 39 C 2.8395 -2.1538 3.0125 0
M  V30 40 C 4.9808 2.4931 -1.1128 0
M  V30 41 C 3.2808 1.7686 -2.6971 0
M  V30 42 C 6.1453 2.3456 1.5994 0
M  V30 43 C 6.1302 1.2804 3.783 0
M  V30 44 C 1.1651 -1.0791 4.9723 0
M  V30 45 C 2.3005 -2.979 4.0003 0
M  V30 46 C 4.4846 2.5368 -2.3529 0
M  V30 47 N 2.8136 1.8247 -3.8999 0
M  V30 48 C 6.6997 2.1854 2.8142 0
M  V30 49 N 6.7531 1.0939 5.0327 0 CHG=1
M  V30 50 C 1.4647 -2.4411 4.9786 0
M  V30 51 H 1.4359 -1.9952 -3.5965 0
M  V30 52 H -0.8016 -4.297 -0.3622 0
M  V30 53 H -1.0275 -2.8573 0.6343 0
M  V30 54 H -2.7328 -0.0276 -5.3326 0
M  V30 55 H 1.4578 -0.7465 -5.7295 0
M  V30 56 H -4.7751 -3.0798 -1.4128 0
M  V30 57 H -4.7242 -1.4636 -0.696 0
M  V30 58 H -2.6164 -4.5193 1.3831 0
M  V30 59 H -3.1628 -4.8521 -0.2618 0
M  V30 60 H -5.0766 -1.0991 -2.8733 0
M  V30 61 H -0.6496 0.2455 -6.5933 0
M  V30 62 H -4.7561 -3.3505 0.9693 0
M  V30 63 H -3.4646 -2.1701 1.1848 0
M  V30 64 H -3.4054 1.2668 -2.6541 0
M  V30 65 H -4.1556 1.1673 -4.2396 0
M  V30 66 H -6.3979 1.1045 -3.2856 0
M  V30 67 H -5.5253 2.5272 -2.7168 0
M  V30 68 H -5.9831 0.9751 1.9236 0
M  V30 69 H -4.2097 3.0499 0.8566 0
M  V30 70 H -3.9758 3.0002 -0.8834 0
M  V30 71 H -2.7544 0.7706 -0.5834 0
M  V30 72 H -2.9106 0.9589 1.1514 0
M  V30 73 H -1.4512 2.8493 1.2118 0
M  V30 74 H -1.6337 3.1712 -0.5095 0
M  V30 75 H 0.5524 2.2556 -0.0956 0
M  V30 76 H -0.388 1.1583 -1.1084 0
M  V30 77 H 0.1356 0.8359 1.8861 0
M  V30 78 H -0.8948 -0.2304 0.9442 0
M  V30 79 H 1.0586 -0.8141 -0.5494 0
M  V30 80 H 1.1116 -1.4063 1.0488 0
M  V30 81 H 1.7692 0.4438 -1.934 0
M  V30 82 H 4.5883 -0.0779 4.2776 0
M  V30 83 H 1.4536 0.8084 3.9838 0
M  V30 84 H 3.4769 -2.5849 2.2427 0
M  V30 85 H 5.8689 3.0839 -0.9353 0
M  V30 86 H 6.6122 3.0493 0.9207 0
M  V30 87 H 0.5001 -0.6672 5.7283 0
M  V30 88 H 2.5187 -4.0446 3.9984 0
M  V30 89 H 4.9339 3.1284 -3.1419 0
M  V30 90 H 1.9666 1.2551 -3.9962 0
M  V30 91 H 7.5885 2.7573 3.0632 0
M  V30 92 H 6.1637 1.4366 5.803 0
M  V30 93 H 6.9488 0.1 5.2134 0
M  V30 94 H 7.6527 1.5837 5.1067 0
M  V30 95 H 1.033 -3.0888 5.7391 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 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 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 2 40 46
M  V30 46 2 41 47
M  V30 47 2 42 48
M  V30 48 1 43 49
M  V30 49 2 44 50
M  V30 50 2 6 8
M  V30 51 2 10 14
M  V30 52 1 12 15
M  V30 53 1 21 22
M  V30 54 2 34 36
M  V30 55 1 41 46
M  V30 56 1 43 48
M  V30 57 1 45 50
M  V30 58 1 5 51
M  V30 59 1 7 52
M  V30 60 1 7 53
M  V30 61 1 9 54
M  V30 62 1 10 55
M  V30 63 1 11 56
M  V30 64 1 11 57
M  V30 65 1 12 58
M  V30 66 1 12 59
M  V30 67 1 13 60
M  V30 68 1 14 61
M  V30 69 1 15 62
M  V30 70 1 15 63
M  V30 71 1 16 64
M  V30 72 1 16 65
M  V30 73 1 17 66
M  V30 74 1 17 67
M  V30 75 1 22 68
M  V30 76 1 23 69
M  V30 77 1 23 70
M  V30 78 1 24 71
M  V30 79 1 24 72
M  V30 80 1 25 73
M  V30 81 1 25 74
M  V30 82 1 26 75
M  V30 83 1 26 76
M  V30 84 1 27 77
M  V30 85 1 27 78
M  V30 86 1 28 79
M  V30 87 1 28 80
M  V30 88 1 35 81
M  V30 89 1 37 82
M  V30 90 1 38 83
M  V30 91 1 39 84
M  V30 92 1 40 85
M  V30 93 1 42 86
M  V30 94 1 44 87
M  V30 95 1 45 88
M  V30 96 1 46 89
M  V30 97 1 47 90
M  V30 98 1 48 91
M  V30 99 1 49 92
M  V30 100 1 49 93
M  V30 101 1 49 94
M  V30 102 1 50 95
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
101360807

>  <DATABASE_ID>
DB03005

>  <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN=NN1CCNC1=C2CCCCC2=NC2=C1C=CC=C2

$$$$
DB03281
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 -0.1589 -1.113 1.9086 0
M  V30 2 C -0.9497 -0.9833 0.7194 0 CFG=2
M  V30 3 C 0.0 0.1437 2.6023 0 CFG=1
M  V30 4 O -0.3086 -0.09 -0.1933 0
M  V30 5 C -2.3626 -0.4781 1.0628 0 CFG=2
M  V30 6 C -1.3679 0.7096 3.0274 0 CFG=2
M  V30 7 C 0.9172 -0.1126 3.8028 0
M  V30 8 C 0.6878 -0.7336 -1.0068 0 CFG=1
M  V30 9 O -3.1836 -0.3504 -0.1051 0
M  V30 10 C -2.2653 0.8594 1.7937 0 CFG=2
M  V30 11 O -1.257 1.9887 3.6604 0
M  V30 12 O 0.3093 -1.03 4.7105 0
M  V30 13 C 0.0189 -1.2275 -2.2993 0 CFG=2
M  V30 14 C 1.7906 0.3048 -1.2956 0 CFG=2
M  V30 15 O -3.5851 1.2702 2.1932 0
M  V30 16 O 0.8961 -2.1147 -2.9935 0
M  V30 17 C -0.361 -0.0606 -3.1996 0
M  V30 18 O 1.3673 1.3401 -2.2081 0
M  V30 19 C 3.1121 -0.317 -1.7721 0
M  V30 20 C 0.8294 0.8576 -3.4287 0 CFG=2
M  V30 21 O 4.1146 0.7 -1.858 0
M  V30 22 O 0.3827 1.9786 -4.1719 0
M  V30 23 H -1.0458 -1.9762 0.2645 0
M  V30 24 H 0.5198 0.858 1.9512 0
M  V30 25 H -2.8602 -1.2058 1.7165 0
M  V30 26 H -1.87 0.0388 3.7364 0
M  V30 27 H 1.8656 -0.5526 3.4768 0
M  V30 28 H 1.1348 0.8121 4.3451 0
M  V30 29 H 1.1369 -1.5689 -0.4538 0
M  V30 30 H -3.928 0.2217 0.1719 0
M  V30 31 H -1.8975 1.6493 1.1276 0
M  V30 32 H -0.9511 1.8273 4.5731 0
M  V30 33 H 0.1702 -1.8517 4.2014 0
M  V30 34 H -0.8876 -1.7943 -2.0587 0
M  V30 35 H 2.0041 0.8439 -0.3634 0
M  V30 36 H -3.4401 2.0526 2.7632 0
M  V30 37 H 0.3799 -2.5297 -3.7096 0
M  V30 38 H -1.1772 0.5083 -2.7357 0
M  V30 39 H -0.7355 -0.418 -4.1664 0
M  V30 40 H 3.4659 -1.0761 -1.0681 0
M  V30 41 H 3.0373 -0.7709 -2.762 0
M  V30 42 H 1.6062 0.3616 -4.0194 0
M  V30 43 H 3.6685 1.4968 -2.2033 0
M  V30 44 H 1.1605 2.5554 -4.2419 0
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 19 21
M  V30 21 1 20 22
M  V30 22 1 6 10
M  V30 23 1 18 20
M  V30 24 1 2 23
M  V30 25 1 3 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 7 28
M  V30 30 1 8 29
M  V30 31 1 9 30
M  V30 32 1 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 17 39
M  V30 41 1 19 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 22 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 2 3 5 6 8 10 13 14 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753954

>  <DATABASE_ID>
DB03281

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

$$$$
DB03331
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0408 3.0448 1.4414 0
M  V30 2 C -0.5491 2.6796 2.5011 0
M  V30 3 N 0.2929 1.5978 2.6013 0
M  V30 4 C -0.8653 3.3913 3.7678 0
M  V30 5 C 0.6013 0.7219 1.4584 0 CFG=1
M  V30 6 C -2.1036 4.0332 3.8745 0
M  V30 7 C 0.05 3.4513 4.8273 0
M  V30 8 C 1.2335 1.4333 0.2406 0 CFG=1
M  V30 9 C 1.725 -0.2362 1.8495 0 CFG=2
M  V30 10 C -2.4489 4.7129 5.0422 0
M  V30 11 C -0.2895 4.1318 5.9966 0
M  V30 12 O 2.6653 1.5034 0.5153 0
M  V30 13 N 1.057 0.7289 -1.0249 0
M  V30 14 O 1.5968 -0.6843 3.1969 0
M  V30 15 C 2.9528 0.6399 1.6361 0 CFG=2
M  V30 16 O -3.6903 5.2859 5.0252 0
M  V30 17 C -1.5403 4.7541 6.1004 0
M  V30 18 O 0.5027 4.2669 7.1046 0
M  V30 19 C -0.1349 0.3227 -1.5631 0
M  V30 20 C 2.0382 0.3966 -1.9249 0
M  V30 21 C 4.2165 -0.1616 1.3392 0
M  V30 22 C -4.0775 6.0208 6.1798 0
M  V30 23 C 1.8032 3.6942 7.0486 0
M  V30 24 N -1.3618 0.4683 -1.0438 0
M  V30 25 C 0.1963 -0.2889 -2.7607 0
M  V30 26 N 1.5606 -0.2504 -2.9664 0
M  V30 27 O 5.3281 0.7213 1.2095 0
M  V30 28 C -2.2975 -0.0554 -1.8568 0
M  V30 29 C -0.86 -0.8248 -3.5246 0
M  V30 30 N -2.1215 -0.6874 -3.0367 0
M  V30 31 N -0.6203 -1.4597 -4.7242 0
M  V30 32 C -1.6362 -2.2158 -5.4108 0
M  V30 33 C -1.5731 -3.6762 -5.0106 0
M  V30 34 C -0.6528 -4.5967 -5.5897 0
M  V30 35 C -2.4527 -4.1121 -4.0015 0
M  V30 36 C -0.6699 -5.9448 -5.1465 0
M  V30 37 C 0.2894 -4.2519 -6.5874 0
M  V30 38 C -2.4554 -5.4355 -3.5776 0
M  V30 39 C -1.5726 -6.3451 -4.1504 0
M  V30 40 C 0.2189 -6.8805 -5.7013 0
M  V30 41 C 1.1684 -5.194 -7.1279 0
M  V30 42 C 1.1317 -6.5088 -6.6859 0
M  V30 43 H 0.5066 1.2084 3.5143 0
M  V30 44 H -0.3257 0.1846 1.2442 0
M  V30 45 H -2.8073 4.0011 3.0446 0
M  V30 46 H 1.0233 2.9889 4.716 0
M  V30 47 H 0.8787 2.4531 0.0713 0
M  V30 48 H 1.7231 -1.1045 1.1795 0
M  V30 49 H 2.202 -1.4379 3.3223 0
M  V30 50 H 3.1376 1.2891 2.5013 0
M  V30 51 H -1.7719 5.2723 7.0258 0
M  V30 52 H 3.0813 0.6461 -1.775 0
M  V30 53 H 4.4365 -0.868 2.1447 0
M  V30 54 H 4.1255 -0.7138 0.3986 0
M  V30 55 H -4.1331 5.3716 7.0597 0
M  V30 56 H -5.079 6.4232 5.9995 0
M  V30 57 H -3.4049 6.8672 6.3535 0
M  V30 58 H 1.7498 2.607 6.9303 0
M  V30 59 H 2.3013 3.9017 8.0005 0
M  V30 60 H 2.4011 4.1503 6.2528 0
M  V30 61 H 5.046 1.4367 0.6075 0
M  V30 62 H -3.3258 0.0381 -1.5191 0
M  V30 63 H 0.3536 -1.5947 -4.9654 0
M  V30 64 H -2.6428 -1.8107 -5.2445 0
M  V30 65 H -1.4891 -2.1234 -6.4927 0
M  V30 66 H -3.1385 -3.4049 -3.5375 0
M  V30 67 H 0.3588 -3.2337 -6.961 0
M  V30 68 H -3.1421 -5.7566 -2.7993 0
M  V30 69 H -1.5897 -7.3766 -3.8054 0
M  V30 70 H 0.2075 -7.9151 -5.3651 0
M  V30 71 H 1.8803 -4.8952 -7.8927 0
M  V30 72 H 1.813 -7.245 -7.1031 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 2 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 2 36 40
M  V30 40 1 37 41
M  V30 41 1 40 42
M  V30 42 1 11 17
M  V30 43 1 12 15
M  V30 44 1 25 26
M  V30 45 1 29 30
M  V30 46 2 38 39
M  V30 47 2 41 42
M  V30 48 1 3 43
M  V30 49 1 5 44
M  V30 50 1 6 45
M  V30 51 1 7 46
M  V30 52 1 8 47
M  V30 53 1 9 48
M  V30 54 1 14 49
M  V30 55 1 15 50
M  V30 56 1 17 51
M  V30 57 1 20 52
M  V30 58 1 21 53
M  V30 59 1 21 54
M  V30 60 1 22 55
M  V30 61 1 22 56
M  V30 62 1 22 57
M  V30 63 1 23 58
M  V30 64 1 23 59
M  V30 65 1 23 60
M  V30 66 1 27 61
M  V30 67 1 28 62
M  V30 68 1 31 63
M  V30 69 1 32 64
M  V30 70 1 32 65
M  V30 71 1 35 66
M  V30 72 1 37 67
M  V30 73 1 38 68
M  V30 74 1 39 69
M  V30 75 1 40 70
M  V30 76 1 41 71
M  V30 77 1 42 72
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 8 9 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446186

>  <DATABASE_ID>
DB03331

>  <SMILES>
[H]N(CC1=CC=CC2=CC=CC=C12)C1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N([H])C(=O)C3=CC(OC)=CC(OC)=C3)C2=NC=N1

$$$$
DB02882
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 N -4.8804 -1.9979 -0.3194 0
M  V30 2 N -4.1026 -2.0537 -1.4429 0
M  V30 3 C -4.3265 -1.9472 0.9004 0
M  V30 4 C -2.7541 -2.0555 -1.3322 0
M  V30 5 C -2.9317 -1.9369 1.069 0
M  V30 6 C -5.1434 -1.9033 2.0259 0
M  V30 7 C -2.1235 -1.9722 -0.0886 0
M  V30 8 C -1.9852 -2.1119 -2.6276 0
M  V30 9 C -2.4024 -1.8908 2.3803 0
M  V30 10 C -4.6144 -1.8535 3.3176 0
M  V30 11 N -0.7113 -1.9544 0.025 0
M  V30 12 N -1.7754 -0.7839 -3.221 0
M  V30 13 C -3.238 -1.8489 3.4954 0
M  V30 14 C -0.1592 -0.793 -0.1429 0
M  V30 15 C 1.3101 -0.6348 -0.059 0
M  V30 16 C 1.9682 0.5405 -0.133 0
M  V30 17 C 1.2264 1.8183 -0.2331 0
M  V30 18 C 3.4545 0.4903 -0.0903 0
M  V30 19 C 1.2075 2.5199 -1.4441 0
M  V30 20 C 0.55 2.3442 0.877 0
M  V30 21 C 4.158 1.3087 0.8047 0
M  V30 22 C 4.1824 -0.3366 -0.9602 0
M  V30 23 C 0.5113 3.7256 -1.5472 0
M  V30 24 C -0.1453 3.5498 0.7708 0
M  V30 25 C 5.5544 1.2858 0.844 0
M  V30 26 C 5.5787 -0.3588 -0.9201 0
M  V30 27 C -0.1653 4.2387 -0.4411 0
M  V30 28 C 6.2635 0.4506 -0.0164 0
M  V30 29 H -6.223 -1.9103 1.8914 0
M  V30 30 H -1.0198 -2.61 -2.4897 0
M  V30 31 H -2.5473 -2.7282 -3.3398 0
M  V30 32 H -1.3243 -1.8955 2.5316 0
M  V30 33 H -5.2791 -1.8225 4.1771 0
M  V30 34 H -2.6932 -0.3547 -3.354 0
M  V30 35 H -1.3874 -0.9051 -4.1546 0
M  V30 36 H -2.8128 -1.8165 4.4952 0
M  V30 37 H -0.7552 0.1112 -0.3594 0
M  V30 38 H 1.8415 -1.5752 0.0586 0
M  V30 39 H 1.7309 2.1295 -2.3138 0
M  V30 40 H 0.5615 1.8179 1.8286 0
M  V30 41 H 3.6248 1.9709 1.4831 0
M  V30 42 H 3.6687 -0.9638 -1.6853 0
M  V30 43 H 0.4965 4.2637 -2.4915 0
M  V30 44 H -0.6716 3.9517 1.6328 0
M  V30 45 H 6.087 1.9229 1.5453 0
M  V30 46 H 6.1306 -1.0045 -1.598 0
M  V30 47 H -0.708 5.177 -0.5241 0
M  V30 48 H 7.3499 0.4346 0.0138 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 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 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 23 27
M  V30 27 2 25 28
M  V30 28 1 5 7
M  V30 29 2 10 13
M  V30 30 1 24 27
M  V30 31 1 26 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 12 34
M  V30 38 1 12 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 15 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 21 41
M  V30 45 1 22 42
M  V30 46 1 23 43
M  V30 47 1 24 44
M  V30 48 1 25 45
M  V30 49 1 26 46
M  V30 50 1 27 47
M  V30 51 1 28 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6323416

>  <DATABASE_ID>
DB02882

>  <SMILES>
NCC1=C(N=CC=C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2N=N1

$$$$
DB02580
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6269 0.8519 -1.0068 0
M  V30 2 C 2.9016 0.4793 -0.4712 0
M  V30 3 C 0.5223 0.2145 -0.3562 0
M  V30 4 C 3.0786 0.761 1.0248 0
M  V30 5 C -0.7286 0.3453 -1.2218 0
M  V30 6 O 2.9972 2.1669 1.271 0
M  V30 7 O -0.6534 -0.5791 -2.3154 0
M  V30 8 C 2.887 2.4849 2.6623 0
M  V30 9 C -1.7781 -0.4506 -3.1832 0
M  V30 10 C 1.4231 2.535 3.1089 0
M  V30 11 C -1.6374 -1.4349 -4.3382 0
M  V30 12 O 0.9271 1.21 3.3246 0
M  V30 13 O -2.7757 -1.331 -5.194 0
M  V30 14 C -0.4639 1.2129 3.6651 0
M  V30 15 C -2.6762 -2.2195 -6.2989 0
M  V30 16 C -0.9804 -0.2253 3.6932 0
M  V30 17 O -1.154 -0.6933 2.3498 0
M  V30 18 C -1.5611 -2.0543 2.3175 0
M  V30 19 H 3.6471 1.0489 -1.0361 0
M  V30 20 H 3.07 -0.5834 -0.678 0
M  V30 21 H 0.347 0.7278 0.5923 0
M  V30 22 H 0.7499 -0.8425 -0.1793 0
M  V30 23 H 2.3276 0.219 1.6034 0
M  V30 24 H 4.0685 0.4144 1.3417 0
M  V30 25 H -1.6145 0.1047 -0.624 0
M  V30 26 H -0.8128 1.3648 -1.6145 0
M  V30 27 H 3.3196 3.4837 2.7796 0
M  V30 28 H 3.4756 1.7844 3.2658 0
M  V30 29 H -1.8398 0.5719 -3.5744 0
M  V30 30 H -2.7032 -0.6539 -2.6306 0
M  V30 31 H 1.348 3.0875 4.0518 0
M  V30 32 H 0.8168 3.0304 2.3422 0
M  V30 33 H -0.7216 -1.2172 -4.9009 0
M  V30 34 H -1.5547 -2.4565 -3.9481 0
M  V30 35 H -1.023 1.7968 2.9252 0
M  V30 36 H -0.5751 1.6668 4.6555 0
M  V30 37 H -3.5702 -2.1014 -6.917 0
M  V30 38 H -2.6246 -3.2564 -5.9535 0
M  V30 39 H -1.7979 -1.9795 -6.9057 0
M  V30 40 H -0.2682 -0.8745 4.2146 0
M  V30 41 H -1.951 -0.2569 4.2 0
M  V30 42 H -1.6883 -2.35 1.2727 0
M  V30 43 H -2.5161 -2.1812 2.8363 0
M  V30 44 H -0.7972 -2.693 2.7707 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 2 19
M  V30 19 1 2 20
M  V30 20 1 3 21
M  V30 21 1 3 22
M  V30 22 1 4 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 9 29
M  V30 29 1 9 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 11 34
M  V30 34 1 14 35
M  V30 35 1 14 36
M  V30 36 1 15 37
M  V30 37 1 15 38
M  V30 38 1 15 39
M  V30 39 1 16 40
M  V30 40 1 16 41
M  V30 41 1 18 42
M  V30 42 1 18 43
M  V30 43 1 18 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
70931

>  <DATABASE_ID>
DB02580

>  <SMILES>
COCCOCCOCCOCCOCCOC

$$$$
DB02561
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 -0.5521 -0.9467 1.0256 0
M  V30 2 C -0.6509 0.4085 0.5897 0 CFG=2
M  V30 3 C -0.5039 -1.8902 -0.0481 0
M  V30 4 O -1.9155 0.6066 -0.0413 0
M  V30 5 C 0.5114 0.7985 -0.374 0 CFG=1
M  V30 6 C -0.6343 1.2999 1.8564 0
M  V30 7 C 0.6918 -1.6549 -0.9718 0 CFG=1
M  V30 8 O 1.7658 0.8675 0.3368 0
M  V30 9 C 0.6893 -0.2203 -1.5153 0 CFG=1
M  V30 10 O -0.6759 2.6894 1.5259 0
M  V30 11 O 1.9076 -1.9208 -0.2636 0
M  V30 12 O -0.3229 -0.0588 -2.5101 0
M  V30 13 H -0.4232 -2.8801 0.4134 0
M  V30 14 H -1.4483 -1.8599 -0.603 0
M  V30 15 H -2.5753 0.2946 0.6012 0
M  V30 16 H 0.3155 1.7837 -0.8154 0
M  V30 17 H -1.5038 1.084 2.4883 0
M  V30 18 H 0.2541 1.1119 2.468 0
M  V30 19 H 0.6399 -2.3712 -1.799 0
M  V30 20 H 1.7688 1.7297 0.7982 0
M  V30 21 H 1.6539 -0.0245 -2.0012 0
M  V30 22 H -1.434 2.8034 0.9199 0
M  V30 23 H 2.0595 -1.1606 0.3372 0
M  V30 24 H -0.0496 -0.5744 -3.2894 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 7 9
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 5 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6992107

>  <DATABASE_ID>
DB02561

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

$$$$
DB03013
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 0.8716 1.0301 2.1404 0
M  V30 2 C -0.2251 0.731 2.6013 0
M  V30 3 N -1.4175 0.9448 1.953 0
M  V30 4 C -0.3791 0.1226 3.9683 0
M  V30 5 C -1.4895 1.5472 0.6122 0 CFG=1
M  V30 6 C -1.1794 0.5346 -0.5278 0 CFG=1
M  V30 7 C -2.8887 2.1379 0.3712 0 CFG=1
M  V30 8 O -1.3236 1.1449 -1.8147 0
M  V30 9 O 0.1661 0.0792 -0.404 0
M  V30 10 O -3.1832 3.1539 1.3406 0
M  V30 11 C -2.9974 2.7259 -1.0393 0 CFG=1
M  V30 12 C -2.6494 1.6328 -2.0592 0 CFG=1
M  V30 13 C 0.4619 -1.1034 -1.166 0 CFG=1
M  V30 14 O -4.331 3.2155 -1.2131 0
M  V30 15 C -2.6907 2.1509 -3.5005 0
M  V30 16 C 1.9667 -1.0815 -1.4559 0 CFG=2
M  V30 17 C 0.0601 -2.3618 -0.3732 0 CFG=2
M  V30 18 O -1.8122 3.2626 -3.6571 0
M  V30 19 O 2.257 -1.9992 -2.5174 0
M  V30 20 C 2.8074 -1.3665 -0.1962 0 CFG=1
M  V30 21 O 0.853 -2.5507 0.8135 0
M  V30 22 C -0.0066 -3.6323 -1.2356 0
M  V30 23 N 2.94 -0.1706 0.6418 0
M  V30 24 C 2.2633 -2.561 0.6228 0 CFG=1
M  V30 25 O -0.5313 -4.706 -0.4493 0
M  V30 26 C 4.0708 0.075 1.3797 0
M  V30 27 O 2.6644 -3.8009 0.0583 0
M  V30 28 O 5.0449 -0.6716 1.3842 0
M  V30 29 C 4.0086 1.325 2.2129 0
M  V30 30 H -2.2807 0.8275 2.47 0
M  V30 31 H -0.4943 0.921 4.706 0
M  V30 32 H 0.5104 -0.4677 4.2044 0
M  V30 33 H -1.2517 -0.5354 4.0081 0
M  V30 34 H -0.7465 2.3556 0.592 0
M  V30 35 H -1.8693 -0.3149 -0.4549 0
M  V30 36 H -3.6555 1.3644 0.511 0
M  V30 37 H -3.9805 3.6109 1.0047 0
M  V30 38 H -2.3156 3.5825 -1.1121 0
M  V30 39 H -3.3589 0.798 -1.9883 0
M  V30 40 H -0.0868 -1.0734 -2.116 0
M  V30 41 H -4.3006 3.8528 -1.9533 0
M  V30 42 H -2.3676 1.3736 -4.2009 0
M  V30 43 H -3.6988 2.4704 -3.7801 0
M  V30 44 H 2.2367 -0.0884 -1.8382 0
M  V30 45 H -0.949 -2.2153 0.0274 0
M  V30 46 H -0.9194 2.931 -3.4374 0
M  V30 47 H 3.2248 -2.0257 -2.6292 0
M  V30 48 H 3.8196 -1.6357 -0.5258 0
M  V30 49 H -0.6811 -3.4846 -2.0847 0
M  V30 50 H 0.9594 -3.9544 -1.6251 0
M  V30 51 H 2.0943 0.3712 0.8567 0
M  V30 52 H 2.7047 -2.5229 1.6261 0
M  V30 53 H 0.0518 -4.7528 0.332 0
M  V30 54 H 2.9297 -4.3621 0.8065 0
M  V30 55 H 3.4368 2.1049 1.7023 0
M  V30 56 H 5.0222 1.6975 2.3849 0
M  V30 57 H 3.5385 1.0961 3.1727 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 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 2 26 28
M  V30 28 1 26 29
M  V30 29 1 11 12
M  V30 30 1 21 24
M  V30 31 1 3 30
M  V30 32 1 4 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 7 36
M  V30 38 1 10 37
M  V30 39 1 11 38
M  V30 40 1 12 39
M  V30 41 1 13 40
M  V30 42 1 14 41
M  V30 43 1 15 42
M  V30 44 1 15 43
M  V30 45 1 16 44
M  V30 46 1 17 45
M  V30 47 1 18 46
M  V30 48 1 19 47
M  V30 49 1 20 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 24 52
M  V30 54 1 25 53
M  V30 55 1 27 54
M  V30 56 1 29 55
M  V30 57 1 29 56
M  V30 58 1 29 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 5 6 7 11 12 13 16 17 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439326

>  <DATABASE_ID>
DB03013

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

$$$$
DB03359
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.0336 1.4314 3.98 0
M  V30 2 C 0.2001 0.9786 3.6661 0
M  V30 3 F 1.0236 1.2432 4.71 0
M  V30 4 F 0.1248 -0.3729 3.5561 0
M  V30 5 C 0.7615 1.6211 2.3429 0
M  V30 6 O 0.7996 3.0459 2.3988 0
M  V30 7 O 2.1268 1.2483 2.1148 0
M  V30 8 C -0.0654 1.1852 1.13 0
M  V30 9 C 0.375 0.1593 0.2683 0
M  V30 10 C -1.3095 1.7773 0.8713 0
M  V30 11 C -0.3859 -0.2665 -0.8357 0
M  V30 12 C -2.0753 1.3684 -0.2181 0
M  V30 13 N 0.1464 -1.3813 -1.7204 0 CHG=1
M  V30 14 C -1.6179 0.3555 -1.0666 0
M  V30 15 C 1.487 -0.9481 -2.3085 0
M  V30 16 C -0.7901 -1.7039 -2.8807 0
M  V30 17 C 0.3024 -2.6444 -0.8772 0
M  V30 18 H 0.8187 3.3683 1.4827 0
M  V30 19 H 2.5755 1.4286 2.9642 0
M  V30 20 H 1.3338 -0.3068 0.4855 0
M  V30 21 H -1.6985 2.5613 1.5242 0
M  V30 22 H -3.0403 1.84 -0.4035 0
M  V30 23 H -2.27 0.0885 -1.8912 0
M  V30 24 H 2.2226 -0.834 -1.5076 0
M  V30 25 H 1.8258 -1.7293 -2.9965 0
M  V30 26 H 1.345 -0.0059 -2.8477 0
M  V30 27 H -1.75 -2.0488 -2.4829 0
M  V30 28 H -0.9043 -0.8141 -3.5081 0
M  V30 29 H -0.3378 -2.5068 -3.4726 0
M  V30 30 H 0.6265 -3.456 -1.5364 0
M  V30 31 H 1.0618 -2.4823 -0.1073 0
M  V30 32 H -0.6656 -2.8871 -0.4271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 12 14
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 15 24
M  V30 25 1 15 25
M  V30 26 1 15 26
M  V30 27 1 16 27
M  V30 28 1 16 28
M  V30 29 1 16 29
M  V30 30 1 17 30
M  V30 31 1 17 31
M  V30 32 1 17 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3991

>  <DATABASE_ID>
DB03359

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

$$$$
DB03354
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5588 -0.7185 0.0 0
M  V30 2 C -0.1047 0.6417 -0.0793 0 CFG=1
M  V30 3 C -0.6057 -1.367 -1.2853 0 CFG=1
M  V30 4 C -0.1672 1.2057 1.2995 0
M  V30 5 C 1.33 0.6982 -0.6324 0 CFG=2
M  V30 6 C 0.7845 -1.3984 -1.9363 0 CFG=2
M  V30 7 C -1.1565 -2.7809 -1.0577 0
M  V30 8 O -1.3637 1.137 1.9673 0
M  V30 9 N 0.7664 1.8286 1.9919 0
M  V30 10 O 1.8034 2.0429 -0.8138 0
M  V30 11 C 1.3599 0.0174 -2.002 0 CFG=2
M  V30 12 O 0.7055 -1.9173 -3.2674 0
M  V30 13 O -0.3928 -3.4603 -0.0595 0
M  V30 14 C -1.0544 1.7581 3.1471 0
M  V30 15 N 0.1903 2.1825 3.1923 0
M  V30 16 O 2.7084 -0.0465 -2.4932 0
M  V30 17 C -2.1232 1.861 4.1541 0
M  V30 18 H -0.7894 1.2213 -0.712 0
M  V30 19 H -1.3127 -0.8322 -1.9331 0
M  V30 20 H 2.0388 0.1894 0.034 0
M  V30 21 H 1.4683 -2.0426 -1.3701 0
M  V30 22 H -2.1865 -2.7286 -0.689 0
M  V30 23 H -1.1483 -3.3773 -1.9745 0
M  V30 24 H 1.917 2.4257 0.0816 0
M  V30 25 H 0.8087 0.6158 -2.7389 0
M  V30 26 H 1.6039 -1.8021 -3.6391 0
M  V30 27 H -0.3746 -2.8607 0.7105 0
M  V30 28 H 3.067 0.8567 -2.3754 0
M  V30 29 H -1.7608 2.3696 5.0524 0
M  V30 30 H -2.9703 2.4285 3.7576 0
M  V30 31 H -2.4755 0.8663 4.4426 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 6 11
M  V30 18 2 14 15
M  V30 19 1 2 18
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 7 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 16 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=(5 2 3 5 6 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657043

>  <DATABASE_ID>
DB03354

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NN=C(C)O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

$$$$
DB02615
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 S -1.3722 -5.0114 1.9376 0
M  V30 2 C -2.7359 -4.2038 2.7615 0
M  V30 3 C -0.4959 -3.5524 1.2527 0 CFG=2
M  V30 4 C -2.9608 -2.8196 2.7313 0
M  V30 5 C -3.6058 -5.0193 3.5007 0
M  V30 6 C 0.7044 -3.1547 2.1057 0
M  V30 7 C -1.5101 -2.4348 0.9138 0 CFG=1
M  V30 8 O -2.182 -1.9086 2.0672 0
M  V30 9 C -4.0177 -2.2621 3.4576 0
M  V30 10 C -4.666 -4.4515 4.2034 0
M  V30 11 C 0.5858 -2.7528 3.4465 0
M  V30 12 C 1.9889 -3.1642 1.5289 0
M  V30 13 C -0.8583 -1.2894 0.1449 0
M  V30 14 C -4.8762 -3.0796 4.1898 0
M  V30 15 O -5.5267 -5.217 4.933 0
M  V30 16 C 1.7108 -2.375 4.1839 0
M  V30 17 C 3.1148 -2.7859 2.2656 0
M  V30 18 C -0.3246 -0.17 0.8007 0
M  V30 19 C -0.7486 -1.3584 -1.2514 0
M  V30 20 C 2.9645 -2.3938 3.5896 0
M  V30 21 C 0.3002 0.856 0.0825 0
M  V30 22 C -0.1254 -0.3315 -1.9651 0
M  V30 23 O 4.0338 -2.0152 4.3457 0
M  V30 24 C 0.4021 0.7793 -1.3047 0
M  V30 25 O 0.9867 1.7045 -2.1233 0
M  V30 26 C 1.5281 2.8755 -1.5047 0
M  V30 27 C 2.1375 3.8307 -2.5676 0 CFG=2
M  V30 28 N 1.1084 4.6452 -3.2395 0
M  V30 29 C 3.0908 3.0688 -3.5001 0
M  V30 30 C 0.091 3.9162 -3.9947 0
M  V30 31 C 1.6163 5.6757 -4.1396 0
M  V30 32 C -0.5788 4.9933 -4.8445 0
M  V30 33 C 0.3344 6.2095 -4.7539 0
M  V30 34 H -0.0989 -3.9223 0.2979 0
M  V30 35 H -3.4433 -6.093 3.5315 0
M  V30 36 H -2.2893 -2.8355 0.2459 0
M  V30 37 H -4.1758 -1.1864 3.4464 0
M  V30 38 H -0.3812 -2.7255 3.9412 0
M  V30 39 H 2.1237 -3.4602 0.4902 0
M  V30 40 H -5.7021 -2.6476 4.7481 0
M  V30 41 H -5.253 -6.147 4.8684 0
M  V30 42 H 1.6049 -2.067 5.2203 0
M  V30 43 H 4.0898 -2.8014 1.7895 0
M  V30 44 H -0.384 -0.0891 1.8852 0
M  V30 45 H -1.1482 -2.2093 -1.7987 0
M  V30 46 H 0.6961 1.6968 0.6421 0
M  V30 47 H -0.0504 -0.3967 -3.0479 0
M  V30 48 H 4.8362 -2.0924 3.8046 0
M  V30 49 H 2.3291 2.5781 -0.8152 0
M  V30 50 H 0.7522 3.4067 -0.9381 0
M  V30 51 H 2.7497 4.5423 -1.9963 0
M  V30 52 H 3.8114 2.4889 -2.9122 0
M  V30 53 H 3.6717 3.7524 -4.1268 0
M  V30 54 H 2.5645 2.3696 -4.1566 0
M  V30 55 H -0.6418 3.4339 -3.3406 0
M  V30 56 H 0.5231 3.1564 -4.6549 0
M  V30 57 H 2.2562 5.2668 -4.9293 0
M  V30 58 H 2.163 6.4612 -3.609 0
M  V30 59 H -0.682 4.6568 -5.8819 0
M  V30 60 H -1.5782 5.2394 -4.4689 0
M  V30 61 H -0.1184 6.9639 -4.0985 0
M  V30 62 H 0.5036 6.6715 -5.7314 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 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 7 8
M  V30 34 1 10 14
M  V30 35 1 17 20
M  V30 36 1 22 24
M  V30 37 1 32 33
M  V30 38 1 3 34
M  V30 39 1 5 35
M  V30 40 1 7 36
M  V30 41 1 9 37
M  V30 42 1 11 38
M  V30 43 1 12 39
M  V30 44 1 14 40
M  V30 45 1 15 41
M  V30 46 1 16 42
M  V30 47 1 17 43
M  V30 48 1 18 44
M  V30 49 1 19 45
M  V30 50 1 21 46
M  V30 51 1 22 47
M  V30 52 1 23 48
M  V30 53 1 26 49
M  V30 54 1 26 50
M  V30 55 1 27 51
M  V30 56 1 29 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 33 61
M  V30 66 1 33 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 7 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449209

>  <DATABASE_ID>
DB02615

>  <SMILES>
[H][C@@](C)(COC1=CC=C(C=C1)[C@]1([H])OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)N1CCCC1

$$$$
DB02715
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 S -2.0992 -4.6875 1.8568 0
M  V30 2 C -3.255 -3.8783 2.9527 0
M  V30 3 C -1.2409 -3.2263 1.1542 0 CFG=2
M  V30 4 C -3.3832 -2.486 3.0666 0
M  V30 5 C -4.052 -4.7041 3.7596 0
M  V30 6 C 0.1017 -2.9673 1.8304 0
M  V30 7 C -2.2165 -2.0289 1.0707 0 CFG=1
M  V30 8 O -2.6577 -1.5665 2.3553 0
M  V30 9 C -4.269 -1.9345 3.9976 0
M  V30 10 C -4.944 -4.1401 4.6684 0
M  V30 11 C 0.225 -2.7104 3.206 0
M  V30 12 C 1.2718 -2.9522 1.047 0
M  V30 13 C -1.6179 -0.86 0.2941 0
M  V30 14 C -5.0559 -2.7625 4.7955 0
M  V30 15 O -5.73 -4.9158 5.4682 0
M  V30 16 C 1.473 -2.4505 3.7777 0
M  V30 17 C 2.5204 -2.6904 1.6178 0
M  V30 18 C -0.8952 0.1576 0.9346 0
M  V30 19 C -1.7494 -0.8072 -1.1009 0
M  V30 20 C 2.6092 -2.4413 2.9813 0
M  V30 21 C -0.318 1.2016 0.2026 0
M  V30 22 C -1.174 0.2379 -1.828 0
M  V30 23 O 3.8052 -2.1783 3.5804 0
M  V30 24 C -0.4546 1.2455 -1.183 0
M  V30 25 O 0.058 2.2012 -2.0145 0
M  V30 26 C 0.8185 3.2524 -1.4116 0
M  V30 27 C 1.339 4.2453 -2.487 0 CFG=1
M  V30 28 N 2.5427 3.7408 -3.1737 0
M  V30 29 C 0.1949 4.7009 -3.4049 0
M  V30 30 C 3.1851 4.687 -4.0806 0
M  V30 31 C 2.3884 2.4999 -3.9305 0
M  V30 32 C 4.2655 3.827 -4.7116 0
M  V30 33 C 3.6462 2.4371 -4.7933 0
M  V30 34 H -1.0232 -3.5347 0.1229 0
M  V30 35 H -3.963 -5.784 3.6803 0
M  V30 36 H -3.1179 -2.327 0.5116 0
M  V30 37 H -4.3501 -0.8547 4.0956 0
M  V30 38 H -0.6451 -2.7058 3.8568 0
M  V30 39 H 1.2191 -3.1344 -0.0247 0
M  V30 40 H -5.7498 -2.3344 5.5136 0
M  V30 41 H -5.5363 -5.8507 5.2883 0
M  V30 42 H 1.5544 -2.2541 4.8431 0
M  V30 43 H 3.4015 -2.6815 0.9844 0
M  V30 44 H -0.765 0.1411 2.0158 0
M  V30 45 H -2.3007 -1.5768 -1.6366 0
M  V30 46 H 0.2339 1.9583 0.7499 0
M  V30 47 H -1.286 0.2675 -2.9091 0
M  V30 48 H 4.5006 -2.2037 2.9033 0
M  V30 49 H 0.1742 3.8085 -0.718 0
M  V30 50 H 1.669 2.8412 -0.8526 0
M  V30 51 H 1.6692 5.1297 -1.9246 0
M  V30 52 H -0.6526 5.0533 -2.8059 0
M  V30 53 H 0.4994 5.5359 -4.0432 0
M  V30 54 H -0.1711 3.8961 -4.0492 0
M  V30 55 H 3.6137 5.5452 -3.5539 0
M  V30 56 H 2.5064 5.0501 -4.8604 0
M  V30 57 H 1.5078 2.5124 -4.5819 0
M  V30 58 H 2.3274 1.6232 -3.2783 0
M  V30 59 H 4.5716 4.2 -5.6937 0
M  V30 60 H 5.1548 3.7983 -4.0699 0
M  V30 61 H 4.3512 1.6847 -4.423 0
M  V30 62 H 3.3919 2.1808 -5.8275 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 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 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 7 8
M  V30 34 1 10 14
M  V30 35 1 17 20
M  V30 36 1 22 24
M  V30 37 1 32 33
M  V30 38 1 3 34
M  V30 39 1 5 35
M  V30 40 1 7 36
M  V30 41 1 9 37
M  V30 42 1 11 38
M  V30 43 1 12 39
M  V30 44 1 14 40
M  V30 45 1 15 41
M  V30 46 1 16 42
M  V30 47 1 17 43
M  V30 48 1 18 44
M  V30 49 1 19 45
M  V30 50 1 21 46
M  V30 51 1 22 47
M  V30 52 1 23 48
M  V30 53 1 26 49
M  V30 54 1 26 50
M  V30 55 1 27 51
M  V30 56 1 29 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 33 61
M  V30 66 1 33 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 7 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449208

>  <DATABASE_ID>
DB02715

>  <SMILES>
[H][C@](C)(COC1=CC=C(C=C1)[C@]1([H])OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)N1CCCC1

$$$$
DB03046
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 2.6693 -3.2362 1.5362 0
M  V30 2 O 1.6512 -3.4232 2.555 0
M  V30 3 O 2.7953 -4.1537 0.4175 0
M  V30 4 N 2.295 -1.7181 0.8187 0
M  V30 5 C 4.2466 -3.0715 2.3254 0
M  V30 6 N 3.1216 -0.6365 0.8044 0
M  V30 7 C 1.1022 -1.5017 0.1778 0
M  V30 8 C 2.4259 0.2681 0.1066 0
M  V30 9 C 1.1561 -0.2065 -0.2873 0
M  V30 10 C 0.1066 0.4314 -1.0658 0
M  V30 11 C 0.2724 0.5423 -2.4658 0
M  V30 12 C -1.064 0.9383 -0.4243 0
M  V30 13 O 1.4401 0.0428 -2.988 0
M  V30 14 C -0.7285 1.1436 -3.2267 0
M  V30 15 C -2.0658 1.5374 -1.2278 0
M  V30 16 C -1.2924 0.8893 0.9746 0
M  V30 17 C 1.5774 0.0204 -4.4026 0
M  V30 18 C -1.8843 1.6299 -2.6133 0
M  V30 19 C -3.2388 2.0428 -0.6415 0
M  V30 20 C -2.4631 1.4033 1.5444 0
M  V30 21 C -3.441 1.9747 0.736 0
M  V30 22 C -2.6672 1.3376 3.0139 0
M  V30 23 N -1.7134 1.5844 3.8538 0
M  V30 24 N -3.8797 1.0099 3.5211 0
M  V30 25 H 4.1825 -2.2931 3.0879 0
M  V30 26 H 4.9962 -2.8204 1.5729 0
M  V30 27 H 4.4938 -4.0279 2.7909 0
M  V30 28 H 0.3515 -2.2773 0.1063 0
M  V30 29 H 2.8665 1.2384 -0.0876 0
M  V30 30 H -0.6443 1.2542 -4.3028 0
M  V30 31 H -0.5595 0.4274 1.6327 0
M  V30 32 H 0.7808 -0.568 -4.8695 0
M  V30 33 H 2.53 -0.4639 -4.6377 0
M  V30 34 H 1.6119 1.0361 -4.8097 0
M  V30 35 H -2.6474 2.0916 -3.238 0
M  V30 36 H -4.008 2.505 -1.258 0
M  V30 37 H -4.3459 2.3915 1.1696 0
M  V30 38 H -0.8528 1.8529 3.3684 0
M  V30 39 H -4.6493 0.682 2.9572 0
M  V30 40 H -3.9547 0.9547 4.5291 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 8 9
M  V30 25 1 15 18
M  V30 26 2 20 21
M  V30 27 1 5 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 14 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 17 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 40 1 23 38
M  V30 41 1 24 39
M  V30 42 1 24 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5289529

>  <DATABASE_ID>
DB03046

>  <SMILES>
COC1=CC=C2C=CC(=CC2=C1C1=CN(N=C1)S(C)(=O)=O)C(N)=N

$$$$
DB03133
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6742 -0.6375 -0.239 0
M  V30 2 C 0.5676 -0.4028 -1.1232 0 CFG=1
M  V30 3 C 2.9029 -0.8871 -0.9536 0 CFG=1
M  V30 4 C -0.643 -0.1958 -0.2632 0
M  V30 5 C 0.8161 0.8343 -2.006 0 CFG=2
M  V30 6 C 3.2766 0.302 -1.8517 0 CFG=2
M  V30 7 C 3.9863 -1.1648 0.0971 0
M  V30 8 N -1.7577 0.4194 -0.6148 0
M  V30 9 N -0.7261 -0.66 1.027 0
M  V30 10 O -0.2359 1.0508 -2.9605 0
M  V30 11 C 2.1137 0.6369 -2.7866 0 CFG=2
M  V30 12 O 4.4238 -0.0104 -2.6477 0
M  V30 13 O 4.0609 -0.0943 1.0403 0
M  V30 14 C -2.5774 0.352 0.4872 0
M  V30 15 C -1.9534 -0.3202 1.5305 0
M  V30 16 O 2.4332 1.8256 -3.5274 0
M  V30 17 C -3.8735 0.8496 0.6722 0
M  V30 18 C -2.5527 -0.5337 2.7743 0
M  V30 19 C -4.5004 0.6486 1.9101 0
M  V30 20 C -3.8587 -0.0441 2.9479 0
M  V30 21 C -4.5484 -0.2117 4.2727 0
M  V30 22 H 0.3932 -1.2952 -1.7382 0
M  V30 23 H 2.7854 -1.7944 -1.5604 0
M  V30 24 H 0.893 1.7458 -1.3992 0
M  V30 25 H 3.5236 1.1849 -1.2496 0
M  V30 26 H 3.7361 -2.0682 0.6631 0
M  V30 27 H 4.972 -1.3035 -0.3559 0
M  V30 28 H 0.0106 -1.1524 1.512 0
M  V30 29 H -1.0686 1.0733 -2.4352 0
M  V30 30 H 1.9923 -0.1526 -3.539 0
M  V30 31 H 4.5137 0.7414 -3.2686 0
M  V30 32 H 3.1436 0.0859 1.3162 0
M  V30 33 H 1.594 2.084 -3.9618 0
M  V30 34 H -4.3745 1.3816 -0.1284 0
M  V30 35 H -2.0332 -1.0561 3.571 0
M  V30 36 H -5.5047 1.042 2.0565 0
M  V30 37 H -4.3386 0.6494 4.9144 0
M  V30 38 H -5.6317 -0.3005 4.14 0
M  V30 39 H -4.2081 -1.1214 4.7784 0
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 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 6 11
M  V30 22 2 14 15
M  V30 23 1 19 20
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 13 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 40 1 21 38
M  V30 41 1 21 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49867153

>  <DATABASE_ID>
DB03133

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=C(N2)C=C(C)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

$$$$
DB02802
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 -3.8383 1.3581 -1.5979 0
M  V30 2 N -4.036 0.1653 -1.3307 0 CHG=1
M  V30 3 O -5.139 -0.3967 -1.3832 0 CHG=-1
M  V30 4 C -2.8787 -0.6477 -0.9336 0
M  V30 5 C -1.5933 -0.085 -0.977 0
M  V30 6 C -3.0811 -1.9715 -0.5172 0
M  V30 7 C -0.4973 -0.8516 -0.5891 0
M  V30 8 C -1.9786 -2.7432 -0.1454 0
M  V30 9 O 0.8053 -0.4397 -0.5528 0
M  V30 10 C -0.6964 -2.1731 -0.1759 0
M  V30 11 C -2.0997 -4.154 0.3124 0
M  V30 12 C 1.114 0.9034 -0.9643 0 CFG=1
M  V30 13 O -1.1843 -4.7059 0.9099 0
M  V30 14 N -3.2507 -4.8312 0.0283 0
M  V30 15 O 0.5591 1.8955 -0.0988 0
M  V30 16 C 2.6483 1.0304 -1.0358 0 CFG=2
M  V30 17 C 1.0672 1.8288 1.2529 0 CFG=1
M  V30 18 O 3.2427 0.0025 -1.8481 0
M  V30 19 C 3.2508 0.9471 0.3703 0 CFG=2
M  V30 20 C 2.5954 1.9684 1.3011 0 CFG=1
M  V30 21 C 0.3708 2.9367 2.0489 0
M  V30 22 O 4.6617 1.2167 0.3031 0
M  V30 23 O 2.9986 3.2823 0.889 0
M  V30 24 O -1.0396 2.6975 2.0547 0
M  V30 25 H -1.4719 0.9457 -1.2982 0
M  V30 26 H -4.087 -2.3765 -0.463 0
M  V30 27 H 0.1621 -2.7701 0.1316 0
M  V30 28 H 0.7223 1.0566 -1.9776 0
M  V30 29 H -4.0225 -4.4784 -0.5163 0
M  V30 30 H -3.3053 -5.79 0.3502 0
M  V30 31 H 2.9221 1.9894 -1.4912 0
M  V30 32 H 0.7657 0.8601 1.6709 0
M  V30 33 H 2.7845 -0.8327 -1.631 0
M  V30 34 H 3.1407 -0.0659 0.7746 0
M  V30 35 H 2.9632 1.8384 2.3252 0
M  V30 36 H 0.7147 2.955 3.0872 0
M  V30 37 H 0.5307 3.9231 1.6018 0
M  V30 38 H 4.9897 0.7141 -0.4704 0
M  V30 39 H 3.9692 3.2228 0.7654 0
M  V30 40 H -1.3021 2.6983 1.1149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 8 10
M  V30 25 1 19 20
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 37 1 21 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 23 39
M  V30 41 1 24 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 16 17 19 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446958

>  <DATABASE_ID>
DB02802

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

$$$$
DB03086
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.275 0.3135 0.3135 0
M  V30 2 C -1.3554 -0.4439 0.6123 0
M  V30 3 N -1.1282 -0.9023 1.9004 0
M  V30 4 C -0.3191 -0.9935 -0.3815 0 CFG=1
M  V30 5 N -1.9848 -0.4923 2.9048 0
M  V30 6 O -0.1659 -2.408 -0.2096 0
M  V30 7 C -0.6416 -0.6392 -1.8599 0 CFG=2
M  V30 8 C -1.4504 -0.091 4.1377 0
M  V30 9 N -1.7696 -1.4135 -2.4045 0
M  V30 10 C 0.6079 -0.8817 -2.7403 0
M  V30 11 C -0.1068 -0.2552 4.4951 0
M  V30 12 C -2.3249 0.4158 5.1094 0
M  V30 13 C 0.4556 -0.5239 -4.2406 0
M  V30 14 C 0.3559 0.1153 5.7641 0
M  V30 15 C -1.8687 0.7868 6.379 0
M  V30 16 C 0.1169 0.954 -4.4974 0
M  V30 17 C 1.7281 -0.9044 -5.0225 0
M  V30 18 C -0.5189 0.6537 6.7112 0
M  V30 19 C 1.2839 1.8912 -4.194 0
M  V30 20 C 2.9063 0.0284 -4.7442 0
M  V30 21 C -0.0304 1.0188 8.081 0
M  V30 22 C 2.5366 1.4916 -4.9679 0
M  V30 23 H -0.4788 -1.6612 2.0893 0
M  V30 24 H 0.6377 -0.5351 -0.1021 0
M  V30 25 H -2.8679 -0.076 2.6053 0
M  V30 26 H -1.001 -2.8076 -0.5115 0
M  V30 27 H -0.9044 0.4227 -1.9064 0
M  V30 28 H -2.598 -1.2897 -1.8213 0
M  V30 29 H -1.5478 -2.4027 -2.473 0
M  V30 30 H 1.4435 -0.3167 -2.3107 0
M  V30 31 H 0.8941 -1.9401 -2.668 0
M  V30 32 H 0.6115 -0.6649 3.7928 0
M  V30 33 H -3.3832 0.5251 4.8842 0
M  V30 34 H -0.3628 -1.1305 -4.6489 0
M  V30 35 H 1.4076 -0.0224 6.0049 0
M  V30 36 H -2.5786 1.177 7.1048 0
M  V30 37 H -0.765 1.2638 -3.9285 0
M  V30 38 H -0.1551 1.0698 -5.5551 0
M  V30 39 H 2.0169 -1.9382 -4.7991 0
M  V30 40 H 1.5029 -0.8722 -6.0966 0
M  V30 41 H 1.0055 2.9179 -4.4585 0
M  V30 42 H 1.4965 1.8909 -3.1187 0
M  V30 43 H 3.7451 -0.2392 -5.397 0
M  V30 44 H 3.2574 -0.1081 -3.715 0
M  V30 45 H -0.1053 0.1544 8.7479 0
M  V30 46 H 1.0122 1.3514 8.0479 0
M  V30 47 H -0.62 1.8413 8.4997 0
M  V30 48 H 2.3689 1.6616 -6.0387 0
M  V30 49 H 3.374 2.1337 -4.6725 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 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 19 22
M  V30 22 1 15 18
M  V30 23 1 20 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 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 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 19 41
M  V30 43 1 19 42
M  V30 44 1 20 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 21 46
M  V30 48 1 21 47
M  V30 49 1 22 48
M  V30 50 1 22 49
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>
448288

>  <DATABASE_ID>
DB03086

>  <SMILES>
[H][C@@](N)(CC1CCCCC1)[C@]([H])(O)C(=O)NNC1=CC=C(C)C=C1

$$$$
DB02656
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7246 3.9499 2.2556 0
M  V30 2 C -0.5741 2.9087 1.6285 0
M  V30 3 C -1.7015 2.0497 1.2559 0
M  V30 4 C 0.7632 2.4626 1.2115 0
M  V30 5 C -1.4408 0.8859 0.5384 0
M  V30 6 C -3.0069 2.3947 1.6161 0
M  V30 7 C 0.9268 1.3192 0.527 0
M  V30 8 O -0.164 0.5204 0.1893 0
M  V30 9 C -2.4969 0.0338 0.1589 0
M  V30 10 C -4.0613 1.5618 1.2527 0
M  V30 11 N 2.162 0.8188 0.0969 0
M  V30 12 C -2.2688 -1.2026 -0.608 0
M  V30 13 C -3.8071 0.3925 0.5312 0
M  V30 14 C 2.2596 -0.4012 -0.7434 0
M  V30 15 C 3.4429 1.555 0.1582 0
M  V30 16 C -2.5659 -2.4583 -0.0541 0
M  V30 17 C -1.7538 -1.158 -1.9141 0
M  V30 18 C 3.4686 -1.2533 -0.3346 0
M  V30 19 C 4.5999 0.6132 0.5248 0
M  V30 20 C -2.3512 -3.632 -0.7812 0
M  V30 21 C -1.5392 -2.3309 -2.6421 0
M  V30 22 O 4.6869 -0.4967 -0.3788 0
M  V30 23 C -1.8381 -3.5673 -2.0747 0
M  V30 24 H 1.5704 3.1171 1.5022 0
M  V30 25 H -3.2 3.3069 2.177 0
M  V30 26 H -5.0811 1.8221 1.5268 0
M  V30 27 H -4.645 -0.2426 0.2463 0
M  V30 28 H 2.3651 -0.0852 -1.7883 0
M  V30 29 H 1.3655 -1.029 -0.6719 0
M  V30 30 H 3.6271 1.9989 -0.8275 0
M  V30 31 H 3.427 2.3656 0.8913 0
M  V30 32 H -2.96 -2.5293 0.9577 0
M  V30 33 H -1.5167 -0.2002 -2.3736 0
M  V30 34 H 3.5774 -2.0966 -1.0239 0
M  V30 35 H 3.3379 -1.6625 0.6746 0
M  V30 36 H 5.5489 1.1564 0.4739 0
M  V30 37 H 4.4879 0.234 1.5479 0
M  V30 38 H -2.5839 -4.5958 -0.3358 0
M  V30 39 H -1.1413 -2.2768 -3.652 0
M  V30 40 H -1.6723 -4.4804 -2.6407 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 7 8
M  V30 24 1 10 13
M  V30 25 1 19 22
M  V30 26 1 21 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 10 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 15 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 18 34
M  V30 38 1 18 35
M  V30 39 1 19 36
M  V30 40 1 19 37
M  V30 41 1 20 38
M  V30 42 1 21 39
M  V30 43 1 23 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3973

>  <DATABASE_ID>
DB02656

>  <SMILES>
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

$$$$
DB02934
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 0.7188 0.7188 1.438 0
M  V30 2 C 0.8724 -0.1095 0.2579 0 CFG=1
M  V30 3 C 1.3138 2.0194 1.1607 0 CFG=1
M  V30 4 N -0.3437 -0.8672 0.0512 0
M  V30 5 C 1.1996 0.8393 -0.8973 0 CFG=1
M  V30 6 C 2.0298 1.8909 -0.1815 0 CFG=2
M  V30 7 C 0.168 3.0473 1.1873 0 CFG=1
M  V30 8 C -0.4081 -2.136 -0.4554 0
M  V30 9 C -1.6266 -0.4572 0.2971 0
M  V30 10 O 1.9337 0.2456 -1.9608 0
M  V30 11 O 3.3506 1.3473 0.0 0
M  V30 12 O -0.465 2.9893 2.4705 0
M  V30 13 C 0.6338 4.4788 0.9731 0
M  V30 14 N 0.6141 -2.9236 -0.8273 0
M  V30 15 C -1.7622 -2.4313 -0.5056 0
M  V30 16 N -2.5101 -1.3743 -0.0373 0
M  V30 17 C 0.1667 -4.1048 -1.2947 0
M  V30 18 C -2.1145 -3.6928 -1.0005 0
M  V30 19 N -1.1114 -4.5298 -1.4025 0
M  V30 20 C -3.5261 -4.164 -1.1324 0
M  V30 21 H 1.6845 -0.8199 0.4525 0
M  V30 22 H 2.0139 2.2156 1.9809 0
M  V30 23 H 0.2903 1.2888 -1.3127 0
M  V30 24 H 2.1379 2.8151 -0.7528 0
M  V30 25 H -0.6008 2.7915 0.4505 0
M  V30 26 H -1.8633 0.5117 0.7175 0
M  V30 27 H 2.8463 0.1256 -1.6246 0
M  V30 28 H 3.8853 2.0145 0.4691 0
M  V30 29 H -0.5445 2.0433 2.7033 0
M  V30 30 H 1.4007 4.7535 1.7057 0
M  V30 31 H 1.0368 4.6334 -0.0308 0
M  V30 32 H -0.1991 5.1759 1.117 0
M  V30 33 H 0.9276 -4.805 -1.6268 0
M  V30 34 H -4.0363 -3.5986 -1.9179 0
M  V30 35 H -3.5604 -5.2266 -1.3916 0
M  V30 36 H -4.0629 -4.0242 -0.189 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 5 6
M  V30 21 1 15 16
M  V30 22 1 18 19
M  V30 23 1 2 21
M  V30 24 1 3 22
M  V30 25 1 5 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 13 31
M  V30 34 1 13 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447722

>  <DATABASE_ID>
DB02934

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

$$$$
DB02645
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4766 -0.9534 1.1919 0
M  V30 2 C -0.652 -1.0502 0.3197 0 CFG=2
M  V30 3 C 0.5953 0.3467 1.7994 0 CFG=1
M  V30 4 O -0.5441 -0.1317 -0.7766 0
M  V30 5 C -1.9734 -0.7794 1.068 0 CFG=2
M  V30 6 C -0.6438 0.6552 2.6527 0 CFG=2
M  V30 7 C 1.884 0.3464 2.6289 0
M  V30 8 C 0.4541 -0.5365 -1.7136 0
M  V30 9 O -3.0749 -0.8256 0.1475 0
M  V30 10 C -1.9046 0.5765 1.7824 0 CFG=2
M  V30 11 O -0.5801 1.962 3.2362 0
M  V30 12 O 1.8047 -0.6124 3.6816 0
M  V30 13 C 0.5363 0.511 -2.8182 0
M  V30 14 O -3.0534 0.7624 2.6246 0
M  V30 15 C 1.5681 0.1525 -3.8369 0 CFG=2
M  V30 16 O 1.3846 0.7897 -5.1066 0
M  V30 17 C 1.2133 -0.6349 -5.0708 0
M  V30 18 H -0.6903 -2.0703 -0.0814 0
M  V30 19 H 0.7185 1.1074 1.0179 0
M  V30 20 H -2.1452 -1.565 1.8134 0
M  V30 21 H -0.7494 -0.0655 3.4738 0
M  V30 22 H 2.7432 0.0783 2.0052 0
M  V30 23 H 2.074 1.3277 3.0735 0
M  V30 24 H 0.1856 -1.5108 -2.1384 0
M  V30 25 H 1.4243 -0.6296 -1.2119 0
M  V30 26 H -2.9032 -0.1345 -0.5189 0
M  V30 27 H -1.9318 1.3989 1.0571 0
M  V30 28 H -0.0141 1.8877 4.0281 0
M  V30 29 H 1.6517 -1.4731 3.2463 0
M  V30 30 H -0.4523 0.6332 -3.2786 0
M  V30 31 H 0.7814 1.4855 -2.3784 0
M  V30 32 H -2.8842 1.5916 3.1122 0
M  V30 33 H 2.5748 0.1026 -3.4442 0
M  V30 34 H 0.2068 -1.0184 -5.1821 0
M  V30 35 H 1.9822 -1.2392 -5.5355 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 6 10
M  V30 18 1 16 17
M  V30 19 1 2 18
M  V30 20 1 3 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 17 34
M  V30 36 1 17 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 5 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288150

>  <DATABASE_ID>
DB02645

>  <SMILES>
[H][C@]1(CCO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)CO1

$$$$
DB02704
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 92 97 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4373 2.7164 -0.8782 0
M  V30 2 C -1.8909 1.6002 -1.1067 0
M  V30 3 N -2.0927 1.1169 -2.3725 0
M  V30 4 C -2.2509 0.6137 -0.0039 0 CFG=1
M  V30 5 C -1.8547 1.8968 -3.5703 0 CFG=1
M  V30 6 C -0.9634 -0.082 0.4925 0 CFG=1
M  V30 7 C -2.9558 1.3463 1.1582 0
M  V30 8 C -0.4627 1.7458 -4.1302 0
M  V30 9 C -2.7028 1.3559 -4.7597 0 CFG=2
M  V30 10 O -1.3225 -1.052 1.4978 0
M  V30 11 C -0.1602 -0.8261 -0.6094 0 CFG=2
M  V30 12 C -4.3012 1.9499 0.7373 0
M  V30 13 C -0.499 1.5997 -5.5248 0
M  V30 14 C 0.7511 1.8076 -3.4625 0
M  V30 15 O -2.8925 -0.0736 -4.6357 0
M  V30 16 C -1.9075 1.6597 -6.0406 0
M  V30 17 O -1.0935 -1.6836 -1.2948 0
M  V30 18 C 1.0076 -1.684 -0.0611 0 CFG=2
M  V30 19 C -4.9918 2.6209 1.8988 0
M  V30 20 C 0.6647 1.4759 -6.2662 0
M  V30 21 C 1.9291 1.6668 -4.1987 0
M  V30 22 C 1.918 -0.8097 0.7924 0
M  V30 23 C 1.8137 -2.3378 -1.2038 0
M  V30 24 C -5.9421 1.9295 2.6612 0
M  V30 25 C -4.6676 3.9392 2.247 0
M  V30 26 C 1.8857 1.4973 -5.5903 0
M  V30 27 O 2.86 -0.1752 0.3282 0
M  V30 28 N 1.5639 -0.7666 2.1173 0
M  V30 29 C 2.914 -3.2759 -0.688 0
M  V30 30 C -6.5648 2.5501 3.7456 0
M  V30 31 C -5.291 4.5577 3.3316 0
M  V30 32 C 2.3485 -0.0269 3.0765 0 CFG=1
M  V30 33 C 3.6355 -3.9459 -1.8316 0
M  V30 34 C -6.2402 3.8637 4.0798 0
M  V30 35 C 1.6346 0.1841 4.3847 0
M  V30 36 C 3.621 -0.7955 3.5486 0 CFG=2
M  V30 37 C 3.2516 -5.2195 -2.2709 0
M  V30 38 C 4.683 -3.2857 -2.4879 0
M  V30 39 C 2.5211 0.0323 5.4598 0
M  V30 40 C 0.3114 0.5414 4.6005 0
M  V30 41 O 3.4085 -2.2223 3.5846 0
M  V30 42 C 3.9054 -0.2997 4.9793 0
M  V30 43 C 3.9101 -5.8248 -3.3424 0
M  V30 44 C 5.3399 -3.8924 -3.5591 0
M  V30 45 C 2.1026 0.2253 6.7659 0
M  V30 46 C -0.1214 0.7253 5.9152 0
M  V30 47 C 4.9537 -5.1616 -3.9858 0
M  V30 48 C 0.7674 0.5675 6.9898 0
M  V30 49 H -2.447 0.1751 -2.5109 0
M  V30 50 H -2.9517 -0.1388 -0.3874 0
M  V30 51 H -2.0562 2.9601 -3.3946 0
M  V30 52 H -0.3239 0.667 0.9722 0
M  V30 53 H -3.1291 0.6445 1.9841 0
M  V30 54 H -2.304 2.1349 1.557 0
M  V30 55 H -3.704 1.7976 -4.7783 0
M  V30 56 H -1.8286 -1.7422 1.023 0
M  V30 57 H 0.2235 -0.1012 -1.332 0
M  V30 58 H -4.1686 2.684 -0.0664 0
M  V30 59 H -4.9516 1.1673 0.3269 0
M  V30 60 H 0.7961 1.9802 -2.391 0
M  V30 61 H -2.0285 -0.4888 -4.8162 0
M  V30 62 H -2.1166 2.6695 -6.4079 0
M  V30 63 H -2.0817 0.9169 -6.8243 0
M  V30 64 H -0.6719 -1.9589 -2.1294 0
M  V30 65 H 0.6027 -2.4984 0.554 0
M  V30 66 H 0.6364 1.3723 -7.3465 0
M  V30 67 H 2.8897 1.7052 -3.689 0
M  V30 68 H 2.2546 -1.5624 -1.8441 0
M  V30 69 H 1.141 -2.9208 -1.8438 0
M  V30 70 H -6.2022 0.9027 2.416 0
M  V30 71 H -3.9238 4.4896 1.6742 0
M  V30 72 H 2.8147 1.4008 -6.1475 0
M  V30 73 H 0.705 -1.2177 2.4208 0
M  V30 74 H 3.6456 -2.7333 -0.0778 0
M  V30 75 H 2.4787 -4.0392 -0.0309 0
M  V30 76 H -7.3026 2.0077 4.3308 0
M  V30 77 H -5.0338 5.5807 3.5931 0
M  V30 78 H 2.6277 0.9511 2.665 0
M  V30 79 H -6.7249 4.346 4.9244 0
M  V30 80 H 4.4712 -0.6269 2.8804 0
M  V30 81 H 2.4391 -5.749 -1.779 0
M  V30 82 H 4.9922 -2.2938 -2.1638 0
M  V30 83 H -0.3778 0.6829 3.7726 0
M  V30 84 H 2.5696 -2.3684 4.0572 0
M  V30 85 H 4.5122 0.6114 4.9692 0
M  V30 86 H 4.3717 -1.0697 5.6005 0
M  V30 87 H 3.6099 -6.815 -3.6743 0
M  V30 88 H 6.1539 -3.3742 -4.0588 0
M  V30 89 H 2.7909 0.1178 7.5984 0
M  V30 90 H -1.1553 1.0035 6.1078 0
M  V30 91 H 5.4673 -5.6344 -4.8184 0
M  V30 92 H 0.4129 0.7231 8.0061 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 2 35 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 36 42
M  V30 42 1 37 43
M  V30 43 2 38 44
M  V30 44 1 39 45
M  V30 45 2 40 46
M  V30 46 2 43 47
M  V30 47 2 45 48
M  V30 48 1 13 16
M  V30 49 1 21 26
M  V30 50 1 31 34
M  V30 51 1 39 42
M  V30 52 1 44 47
M  V30 53 1 46 48
M  V30 54 1 3 49
M  V30 55 1 4 50
M  V30 56 1 5 51
M  V30 57 1 6 52
M  V30 58 1 7 53
M  V30 59 1 7 54
M  V30 60 1 9 55
M  V30 61 1 10 56
M  V30 62 1 11 57
M  V30 63 1 12 58
M  V30 64 1 12 59
M  V30 65 1 14 60
M  V30 66 1 15 61
M  V30 67 1 16 62
M  V30 68 1 16 63
M  V30 69 1 17 64
M  V30 70 1 18 65
M  V30 71 1 20 66
M  V30 72 1 21 67
M  V30 73 1 23 68
M  V30 74 1 23 69
M  V30 75 1 24 70
M  V30 76 1 25 71
M  V30 77 1 26 72
M  V30 78 1 28 73
M  V30 79 1 29 74
M  V30 80 1 29 75
M  V30 81 1 30 76
M  V30 82 1 31 77
M  V30 83 1 32 78
M  V30 84 1 34 79
M  V30 85 1 36 80
M  V30 86 1 37 81
M  V30 87 1 38 82
M  V30 88 1 40 83
M  V30 89 1 41 84
M  V30 90 1 42 85
M  V30 91 1 42 86
M  V30 92 1 43 87
M  V30 93 1 44 88
M  V30 94 1 45 89
M  V30 95 1 46 90
M  V30 96 1 47 91
M  V30 97 1 48 92
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 4 5 6 9 11 18 32 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449129

>  <DATABASE_ID>
DB02704

>  <SMILES>
O[C@@H]([C@H](O)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

$$$$
DB02741
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0881 -6.4184 3.5262 0
M  V30 2 C 3.955 -5.5113 4.3269 0
M  V30 3 O 4.6406 -5.494 5.4834 0
M  V30 4 C 3.0632 -4.3374 4.1674 0
M  V30 5 C 2.2907 -4.2463 3.0021 0
M  V30 6 C 2.9753 -3.3349 5.1374 0
M  V30 7 C 1.4285 -3.1575 2.795 0
M  V30 8 C 2.1207 -2.2467 4.9427 0
M  V30 9 C 1.3438 -2.1436 3.7782 0
M  V30 10 C 0.6436 -3.0594 1.6349 0
M  V30 11 C 0.4832 -1.0546 3.5708 0
M  V30 12 C -0.2101 -1.9709 1.4394 0
M  V30 13 C -0.278 -0.9578 2.3997 0
M  V30 14 C -1.1775 0.213 2.2371 0
M  V30 15 O -1.7136 0.6984 3.2301 0
M  V30 16 C -1.4435 0.8077 0.9032 0
M  V30 17 C -0.4513 0.8854 -0.0795 0
M  V30 18 C -2.7047 1.3314 0.6467 0
M  V30 19 C -0.7093 1.4439 -1.3529 0
M  V30 20 C -2.9742 1.908 -0.5937 0
M  V30 21 C -1.9914 1.9915 -1.6055 0
M  V30 22 C 0.4185 1.4768 -2.3943 0
M  V30 23 C -2.3573 2.6417 -2.9482 0
M  V30 24 C -0.1194 1.7987 -3.8059 0
M  V30 25 C 1.4543 2.5414 -1.9702 0
M  V30 26 C 1.1398 0.1117 -2.5024 0
M  V30 27 C -1.1012 2.958 -3.7898 0
M  V30 28 C -3.103 3.9841 -2.756 0
M  V30 29 C -3.2827 1.6798 -3.7258 0
M  V30 30 H 5.1752 -6.3149 5.4525 0
M  V30 31 H 2.3632 -5.0337 2.253 0
M  V30 32 H 3.5653 -3.389 6.0493 0
M  V30 33 H 2.0654 -1.4776 5.7113 0
M  V30 34 H 0.6848 -3.8383 0.8756 0
M  V30 35 H 0.4004 -0.2706 4.3227 0
M  V30 36 H -0.8245 -1.9387 0.543 0
M  V30 37 H 0.5473 0.5255 0.1554 0
M  V30 38 H -3.4812 1.2955 1.4079 0
M  V30 39 H -3.9777 2.2936 -0.7604 0
M  V30 40 H 0.7116 2.0393 -4.4814 0
M  V30 41 H -0.6084 0.9165 -4.2379 0
M  V30 42 H 1.9408 2.2757 -1.0242 0
M  V30 43 H 2.2441 2.6461 -2.7227 0
M  V30 44 H 0.9955 3.5257 -1.8257 0
M  V30 45 H 1.6918 -0.1453 -1.5922 0
M  V30 46 H 1.8693 0.1183 -3.3211 0
M  V30 47 H 0.4269 -0.6985 -2.696 0
M  V30 48 H -0.598 3.8528 -3.402 0
M  V30 49 H -1.3886 3.2016 -4.8209 0
M  V30 50 H -2.5323 4.6658 -2.1143 0
M  V30 51 H -4.0917 3.8544 -2.3033 0
M  V30 52 H -3.2618 4.485 -3.7185 0
M  V30 53 H -4.2354 1.5284 -3.2044 0
M  V30 54 H -3.5168 2.0747 -4.721 0
M  V30 55 H -2.8307 0.6904 -3.8549 0
M  V30 END ATOM
M  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 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 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 8 9
M  V30 30 2 12 13
M  V30 31 1 20 21
M  V30 32 1 24 27
M  V30 33 1 3 30
M  V30 34 1 5 31
M  V30 35 1 6 32
M  V30 36 1 8 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 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 24 41
M  V30 45 1 25 42
M  V30 46 1 25 43
M  V30 47 1 25 44
M  V30 48 1 26 45
M  V30 49 1 26 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 27 49
M  V30 53 1 28 50
M  V30 54 1 28 51
M  V30 55 1 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>
2605

>  <DATABASE_ID>
DB02741

>  <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

$$$$
DB03141
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 S -1.618 -2.5088 1.9419 0
M  V30 2 O -1.7308 -1.9532 3.2749 0
M  V30 3 O -2.6898 -3.3008 1.3742 0
M  V30 4 N -1.2932 -1.2252 0.8699 0
M  V30 5 C -0.1303 -3.4847 1.9134 0
M  V30 6 N -0.5242 -1.4392 -0.4019 0
M  V30 7 C -2.2631 -0.12 0.8604 0
M  V30 8 C -0.1334 -4.7489 1.3132 0
M  V30 9 C 1.0195 -2.9998 2.5435 0
M  V30 10 C 0.6272 -0.7335 -0.6975 0
M  V30 11 C -1.0652 -2.4263 -1.3391 0
M  V30 12 C -1.5864 1.1471 0.3308 0 CFG=1
M  V30 13 C 1.0387 -5.5115 1.3059 0
M  V30 14 C 2.1867 -3.7627 2.5339 0
M  V30 15 O 1.4067 -1.1727 -1.5488 0
M  V30 16 N 0.8573 0.4907 -0.0745 0
M  V30 17 C -2.1764 -1.8541 -2.1892 0
M  V30 18 O -2.3368 2.304 0.7386 0
M  V30 19 C -0.0968 1.2827 0.7644 0 CFG=2
M  V30 20 C 1.0525 -6.8027 0.682 0
M  V30 21 C 2.1984 -5.0131 1.9117 0
M  V30 22 C 2.1238 1.1587 -0.4124 0
M  V30 23 C -3.5099 -2.236 -1.9745 0
M  V30 24 C -1.8902 -0.9207 -3.1977 0
M  V30 25 C 0.1226 1.0786 2.2875 0
M  V30 26 N 1.0593 -7.8461 0.1747 0
M  V30 27 C 1.9541 2.2775 -1.4181 0
M  V30 28 C -4.5377 -1.6925 -2.7488 0
M  V30 29 C -2.9175 -0.3772 -3.9695 0
M  V30 30 C 1.2642 1.8828 2.8707 0
M  V30 31 C 1.5834 2.0028 -2.7435 0
M  V30 32 C 2.1683 3.6117 -1.0376 0
M  V30 33 C -4.2312 -0.7662 -3.7399 0
M  V30 34 C 2.4198 1.2441 3.3411 0
M  V30 35 C 1.1787 3.2804 2.9569 0
M  V30 36 C 1.4171 3.0381 -3.6664 0
M  V30 37 C 2.0031 4.6463 -1.9596 0
M  V30 38 O -5.2029 -0.2102 -4.5179 0
M  V30 39 C 3.4737 1.9892 3.8723 0
M  V30 40 C 2.234 4.023 3.4882 0
M  V30 41 C 1.6273 4.3526 -3.2643 0
M  V30 42 C 3.3814 3.3778 3.944 0
M  V30 43 O 1.476 5.3939 -4.1316 0
M  V30 44 H -3.1361 -0.3666 0.2491 0
M  V30 45 H -2.6416 0.0647 1.8723 0
M  V30 46 H -1.0404 -5.142 0.8559 0
M  V30 47 H 1.0126 -2.0388 3.0501 0
M  V30 48 H -0.2727 -2.7827 -2.0078 0
M  V30 49 H -1.4125 -3.3095 -0.8015 0
M  V30 50 H -1.6271 1.1449 -0.7649 0
M  V30 51 H 3.0872 -3.3876 3.0161 0
M  V30 52 H -2.3804 2.3357 1.7094 0
M  V30 53 H 0.132 2.3346 0.5531 0
M  V30 54 H 3.1163 -5.5995 1.9108 0
M  V30 55 H 2.5704 1.5415 0.5083 0
M  V30 56 H 2.8563 0.446 -0.8098 0
M  V30 57 H -3.759 -2.9559 -1.1961 0
M  V30 58 H -0.8643 -0.6109 -3.3882 0
M  V30 59 H -0.7749 1.3666 2.8486 0
M  V30 60 H 0.2886 0.0219 2.5083 0
M  V30 61 H -5.5617 -2.0016 -2.5635 0
M  V30 62 H -2.6936 0.3468 -4.7477 0
M  V30 63 H 1.4271 0.9751 -3.0648 0
M  V30 64 H 2.4622 3.8547 -0.0185 0
M  V30 65 H 2.513 0.1622 3.291 0
M  V30 66 H 0.2904 3.8037 2.6084 0
M  V30 67 H 1.1288 2.7987 -4.6848 0
M  V30 68 H 2.1665 5.6778 -1.6608 0
M  V30 69 H -6.062 -0.5752 -4.2496 0
M  V30 70 H 4.3681 1.4866 4.2317 0
M  V30 71 H 2.16 5.1061 3.5487 0
M  V30 72 H 4.2024 3.957 4.3589 0
M  V30 73 H 1.1999 5.0389 -4.9923 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 13 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 3 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 2 36 41
M  V30 41 2 39 42
M  V30 42 1 41 43
M  V30 43 1 14 21
M  V30 44 1 16 19
M  V30 45 1 29 33
M  V30 46 1 37 41
M  V30 47 1 40 42
M  V30 48 1 7 44
M  V30 49 1 7 45
M  V30 50 1 8 46
M  V30 51 1 9 47
M  V30 52 1 11 48
M  V30 53 1 11 49
M  V30 54 1 12 50
M  V30 55 1 14 51
M  V30 56 1 18 52
M  V30 57 1 19 53
M  V30 58 1 21 54
M  V30 59 1 22 55
M  V30 60 1 22 56
M  V30 61 1 23 57
M  V30 62 1 24 58
M  V30 63 1 25 59
M  V30 64 1 25 60
M  V30 65 1 28 61
M  V30 66 1 29 62
M  V30 67 1 31 63
M  V30 68 1 32 64
M  V30 69 1 34 65
M  V30 70 1 35 66
M  V30 71 1 36 67
M  V30 72 1 37 68
M  V30 73 1 38 69
M  V30 74 1 39 70
M  V30 75 1 40 71
M  V30 76 1 42 72
M  V30 77 1 43 73
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448667

>  <DATABASE_ID>
DB03141

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

$$$$
DB02922
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 F 0.9192 -1.6718 -0.9192 0
M  V30 2 C 1.0637 -0.7295 0.0356 0
M  V30 3 F 1.4815 -1.3633 1.1649 0
M  V30 4 F 2.0758 0.0849 -0.3373 0
M  V30 5 C -0.2351 0.0429 0.3252 0
M  V30 6 O -0.0914 0.9316 1.4538 0
M  V30 7 O -1.318 -0.8327 0.7056 0
M  V30 8 C -0.5433 0.8018 -0.9773 0
M  V30 9 F 0.3842 1.7334 -1.2809 0
M  V30 10 F -0.662 -0.0247 -2.04 0
M  V30 11 F -1.7362 1.4463 -0.8612 0
M  V30 12 H 0.3931 0.4251 2.133 0
M  V30 13 H -2.1375 -0.3217 0.5646 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 11 1 6 12
M  V30 12 1 7 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
69617

>  <DATABASE_ID>
DB02922

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

$$$$
DB02963
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.5622 2.7354 -0.5797 0
M  V30 2 C 3.8754 1.4803 0.3876 0
M  V30 3 N 4.7069 0.8392 1.1537 0
M  V30 4 C 2.4107 1.2151 0.2875 0
M  V30 5 C 4.1712 -0.151 1.9262 0
M  V30 6 C 1.911 0.2127 1.0345 0
M  V30 7 N 2.8118 -0.4748 1.8877 0
M  V30 8 C 4.7409 -1.0009 2.8454 0
M  V30 9 N 0.5863 -0.1932 1.1165 0
M  V30 10 N 2.5128 -1.4829 2.7599 0
M  V30 11 C 3.6835 -1.7898 3.3209 0
M  V30 12 C -0.507 0.014 0.2642 0
M  V30 13 C -1.7964 0.0083 0.8217 0
M  V30 14 C -0.3811 0.2805 -1.1048 0
M  V30 15 C -2.9286 0.2496 0.0382 0
M  V30 16 C -1.5055 0.5211 -1.9017 0
M  V30 17 C -2.7753 0.4929 -1.3255 0
M  V30 18 S -4.2055 0.8147 -2.329 0
M  V30 19 O -5.2465 1.322 -1.4555 0
M  V30 20 O -3.7662 1.5756 -3.4831 0
M  V30 21 C -4.6856 -0.8005 -2.8821 0
M  V30 22 H 1.8201 1.8516 -0.3537 0
M  V30 23 H 5.7827 -1.0332 3.1287 0
M  V30 24 H 0.4118 -0.8184 1.908 0
M  V30 25 H 3.7181 -2.58 4.0607 0
M  V30 26 H -1.9265 -0.1666 1.8882 0
M  V30 27 H 0.5929 0.2704 -1.585 0
M  V30 28 H -3.9123 0.2573 0.5028 0
M  V30 29 H -1.3769 0.7287 -2.962 0
M  V30 30 H -4.9239 -1.4187 -2.0145 0
M  V30 31 H -3.8682 -1.2379 -3.4583 0
M  V30 32 H -5.5694 -0.6929 -3.5148 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 6 7
M  V30 22 2 10 11
M  V30 23 1 16 17
M  V30 24 1 4 22
M  V30 25 1 8 23
M  V30 26 1 9 24
M  V30 27 1 11 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 16 29
M  V30 32 1 21 30
M  V30 33 1 21 31
M  V30 34 1 21 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287989

>  <DATABASE_ID>
DB02963

>  <SMILES>
CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1

$$$$
DB03242
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2371 1.5029 -0.079 0
M  V30 2 C 0.8407 0.4842 -0.8796 0 CFG=2
M  V30 3 C 0.6242 1.4443 1.3124 0 CFG=1
M  V30 4 O 0.4705 -0.843 -0.4729 0
M  V30 5 C 2.3782 0.5752 -0.8185 0 CFG=2
M  V30 6 C 2.1457 1.5449 1.4929 0 CFG=1
M  V30 7 C -0.1061 2.5867 2.0257 0
M  V30 8 C -0.8041 -1.2605 -0.7341 0
M  V30 9 O 3.0189 -0.4775 -1.5621 0
M  V30 10 C 2.8524 0.4947 0.6354 0 CFG=2
M  V30 11 O 2.6209 2.8425 1.1054 0
M  V30 12 O -1.5179 2.3707 1.9473 0
M  V30 13 C -1.836 -0.4836 -1.2554 0
M  V30 14 C -1.0534 -2.5991 -0.4279 0
M  V30 15 O 4.2712 0.7265 0.689 0
M  V30 16 C -3.101 -1.0461 -1.4692 0
M  V30 17 C -2.3176 -3.1562 -0.6442 0
M  V30 18 C -3.3586 -2.3803 -1.152 0
M  V30 19 N -4.5974 -2.9386 -1.4037 0
M  V30 20 H 0.5476 0.6334 -1.9264 0
M  V30 21 H 0.2599 0.4913 1.7162 0
M  V30 22 H 2.7146 1.5214 -1.2584 0
M  V30 23 H 2.4182 1.4183 2.5467 0
M  V30 24 H 0.1683 2.6363 3.0834 0
M  V30 25 H 0.0987 3.5542 1.5564 0
M  V30 26 H 2.4751 -1.2803 -1.4383 0
M  V30 27 H 2.6805 -0.5096 1.0398 0
M  V30 28 H 3.5959 2.7521 1.0619 0
M  V30 29 H -1.7016 2.2058 1.0031 0
M  V30 30 H -1.7016 0.5641 -1.5031 0
M  V30 31 H -0.2612 -3.2214 -0.0204 0
M  V30 32 H 4.6479 0.205 -0.0491 0
M  V30 33 H -3.8895 -0.4234 -1.8843 0
M  V30 34 H -2.4806 -4.2039 -0.4075 0
M  V30 35 H -4.8033 -3.8796 -1.0982 0
M  V30 36 H -5.3698 -2.3539 -1.6926 0
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 2 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 6 10
M  V30 20 1 17 18
M  V30 21 1 2 20
M  V30 22 1 3 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 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 19 35
M  V30 37 1 19 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445340

>  <DATABASE_ID>
DB03242

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

$$$$
DB02793
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 -1.9473 2.0285 -2.5971 0
M  V30 2 C -2.3616 2.0888 -1.3983 0
M  V30 3 O -3.1703 2.9087 -0.8779 0 CHG=-1
M  V30 4 C -1.8166 0.9818 -0.4898 0
M  V30 5 C -2.5194 0.5792 0.5813 0
M  V30 6 C -0.4771 0.3866 -0.8568 0 CFG=2
M  V30 7 C -2.0462 -0.4713 1.4453 0
M  V30 8 O -0.6408 -0.2836 -2.1243 0
M  V30 9 C 0.1343 -0.6059 0.1971 0 CFG=2
M  V30 10 C -0.8333 -1.0163 1.2846 0
M  V30 11 O 1.2357 0.0432 0.8776 0
M  V30 12 C 2.4791 -0.4821 0.5273 0
M  V30 13 C 2.8774 -1.9443 0.9823 0
M  V30 14 C 3.3497 0.3067 -0.1172 0
M  V30 15 O 2.0479 -2.5424 1.7282 0
M  V30 16 O 4.0017 -2.3592 0.5617 0 CHG=-1
M  V30 17 H -3.4763 1.0381 0.8155 0
M  V30 18 H 0.2392 1.2007 -1.0256 0
M  V30 19 H -2.6939 -0.7954 2.2515 0
M  V30 20 H -1.0732 0.4084 -2.6806 0
M  V30 21 H 0.4662 -1.5154 -0.3223 0
M  V30 22 H -0.4762 -1.7875 1.961 0
M  V30 23 H 3.0779 1.3164 -0.3963 0
M  V30 24 H 4.3367 -0.06 -0.3766 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 9 10
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 14 23
M  V30 24 1 14 24
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>
5460580

>  <DATABASE_ID>
DB02793

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

$$$$
DB02695
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 -0.6268 1.3323 -1.4892 0
M  V30 2 C -0.3955 -0.0566 -1.2274 0 CFG=2
M  V30 3 C -2.0033 1.7438 -1.4024 0 CFG=1
M  V30 4 O 0.9968 -0.3236 -1.4306 0
M  V30 5 C -1.1951 -0.959 -2.194 0 CFG=1
M  V30 6 C -2.8656 0.9368 -2.3839 0 CFG=2
M  V30 7 C -2.4973 1.7362 0.0504 0
M  V30 8 C 1.8355 0.1909 -0.3999 0
M  V30 9 O -1.0937 -2.3456 -1.8219 0
M  V30 10 C -2.6791 -0.5729 -2.2172 0 CFG=2
M  V30 11 O -2.5104 1.296 -3.7268 0
M  V30 12 O -1.6971 2.6262 0.8313 0
M  V30 13 C 1.9487 -0.8056 0.7517 0
M  V30 14 O -3.2948 -1.0293 -1.0014 0
M  V30 15 C 2.9124 -0.31 1.8286 0
M  V30 16 C 3.0244 -1.3112 2.978 0
M  V30 17 C 3.9826 -0.8215 4.052 0
M  V30 18 H -0.6526 -0.3015 -0.1919 0
M  V30 19 H -1.9913 2.7891 -1.7369 0
M  V30 20 H -0.7738 -0.8638 -3.2017 0
M  V30 21 H -3.9201 1.2021 -2.249 0
M  V30 22 H -3.5353 2.0768 0.1115 0
M  V30 23 H -2.4285 0.7554 0.5237 0
M  V30 24 H 1.4826 1.1691 -0.0532 0
M  V30 25 H 2.8251 0.3419 -0.8446 0
M  V30 26 H -1.7083 -2.4629 -1.0712 0
M  V30 27 H -3.161 -1.1166 -3.0392 0
M  V30 28 H -1.5481 1.4674 -3.7484 0
M  V30 29 H -0.775 2.5143 0.5316 0
M  V30 30 H 0.9617 -0.9862 1.1925 0
M  V30 31 H 2.283 -1.7739 0.359 0
M  V30 32 H -4.249 -1.1231 -1.187 0
M  V30 33 H 2.5652 0.6559 2.2153 0
M  V30 34 H 3.903 -0.1445 1.388 0
M  V30 35 H 2.0374 -1.4768 3.4254 0
M  V30 36 H 3.3744 -2.2776 2.5972 0
M  V30 37 H 4.0475 -1.5525 4.8639 0
M  V30 38 H 4.988 -0.6766 3.6442 0
M  V30 39 H 3.6434 0.1286 4.4767 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 6 10
M  V30 18 1 2 18
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 7 23
M  V30 24 1 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 12 29
M  V30 30 1 13 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 16 36
M  V30 37 1 17 37
M  V30 38 1 17 38
M  V30 39 1 17 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447084

>  <DATABASE_ID>
DB02695

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

$$$$
DB03234
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 Br 2.0088 -9.1855 2.8937 0
M  V30 2 C 1.0178 -7.5905 3.1098 0
M  V30 3 C -0.3311 -7.656 3.4555 0
M  V30 4 C 1.6451 -6.3575 2.9303 0
M  V30 5 C -1.0618 -6.4764 3.6156 0
M  V30 6 C 0.9152 -5.1762 3.0901 0
M  V30 7 C -0.4457 -5.2344 3.4168 0
M  V30 8 C -1.2551 -4.0048 3.6124 0
M  V30 9 O -2.132 -3.9981 4.4724 0
M  V30 10 C -1.0287 -2.7854 2.7966 0
M  V30 11 C -0.6673 -2.8577 1.4484 0
M  V30 12 C -1.2294 -1.5374 3.3926 0
M  V30 13 C -0.474 -1.6824 0.714 0
M  V30 14 C -1.0338 -0.3668 2.653 0
M  V30 15 C -0.6485 -0.4182 1.3032 0
M  V30 16 C -0.4423 0.815 0.5259 0
M  V30 17 C -1.0982 1.0179 -0.698 0
M  V30 18 C 0.418 1.8251 0.9854 0
M  V30 19 C -0.9 2.1878 -1.4375 0
M  V30 20 C 0.6195 2.9966 0.2473 0
M  V30 21 C -0.0343 3.1872 -0.9752 0
M  V30 22 C 0.1641 4.4623 -1.7696 0
M  V30 23 N 0.5995 4.2315 -3.1616 0
M  V30 24 C 0.5039 5.4873 -3.9222 0
M  V30 25 C 1.9647 3.6932 -3.1897 0
M  V30 26 C 0.5381 5.2611 -5.4087 0
M  V30 27 C -0.4691 5.5498 -6.2445 0
M  V30 28 H -0.8209 -8.6142 3.6084 0
M  V30 29 H 2.7009 -6.3058 2.6762 0
M  V30 30 H -2.1123 -6.5261 3.8972 0
M  V30 31 H 1.425 -4.2229 2.9753 0
M  V30 32 H -0.5472 -3.8146 0.9476 0
M  V30 33 H -1.5421 -1.4711 4.433 0
M  V30 34 H -0.1807 -1.7585 -0.3318 0
M  V30 35 H -1.2037 0.5934 3.137 0
M  V30 36 H -1.7833 0.2664 -1.0848 0
M  V30 37 H 0.9516 1.7014 1.9257 0
M  V30 38 H -1.4195 2.3177 -2.3852 0
M  V30 39 H 1.295 3.7553 0.6352 0
M  V30 40 H 0.8675 5.1301 -1.2543 0
M  V30 41 H -0.8085 4.9731 -1.7596 0
M  V30 42 H 1.3053 6.1827 -3.6411 0
M  V30 43 H -0.4399 5.9945 -3.6809 0
M  V30 44 H 2.2864 3.4757 -4.2131 0
M  V30 45 H 2.689 4.3839 -2.7425 0
M  V30 46 H 2.0282 2.739 -2.656 0
M  V30 47 H 1.4534 4.8524 -5.8273 0
M  V30 48 H -1.408 5.9605 -5.8869 0
M  V30 49 H -0.3755 5.365 -7.31 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 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 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 6 7
M  V30 28 1 14 15
M  V30 29 1 20 21
M  V30 30 1 3 28
M  V30 31 1 4 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 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 22 40
M  V30 43 1 22 41
M  V30 44 1 24 42
M  V30 45 1 24 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 48 1 25 46
M  V30 49 1 26 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445986

>  <DATABASE_ID>
DB03234

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

$$$$
DB03062
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7426 -1.5912 -1.432 0
M  V30 2 C 3.385 -2.2433 -0.4496 0
M  V30 3 C 4.3478 -2.9412 0.4028 0
M  V30 4 C 1.9824 -2.3606 -0.0748 0
M  V30 5 N 4.1113 -3.3764 1.6333 0
M  V30 6 N 5.6654 -3.1983 0.0745 0
M  V30 7 O 1.5555 -3.4511 0.633 0
M  V30 8 C 0.8885 -1.5528 -0.3799 0
M  V30 9 C 5.2761 -3.9359 2.0825 0
M  V30 10 C 6.2575 -3.8362 1.1297 0
M  V30 11 C 6.3186 -2.8721 -1.171 0
M  V30 12 C 0.2155 -3.3422 0.804 0
M  V30 13 C -0.263 -2.1928 0.1924 0
M  V30 14 C 0.8953 -0.2804 -1.148 0
M  V30 15 C -0.5733 -4.2604 1.4894 0
M  V30 16 C -1.6514 -1.9224 0.2496 0
M  V30 17 C -1.9387 -3.9821 1.5461 0
M  V30 18 O -2.0985 -0.7887 -0.3748 0
M  V30 19 C -2.4692 -2.8386 0.9378 0
M  V30 20 C -3.5006 -0.5196 -0.3399 0
M  V30 21 C -3.7805 0.7814 -1.0947 0
M  V30 22 C -3.6133 2.0487 -0.2444 0
M  V30 23 N -2.2728 2.1715 0.3119 0
M  V30 24 C -2.0489 3.4128 1.0467 0
M  V30 25 C -1.8544 4.614 0.1633 0
M  V30 26 C -0.6465 4.8315 -0.4936 0
M  V30 27 C -2.8718 5.5504 -0.0416 0
M  V30 28 N -0.401 5.8829 -1.3086 0
M  V30 29 C -2.6483 6.6432 -0.8744 0
M  V30 30 C -1.4086 6.7646 -1.4793 0
M  V30 31 H 5.3455 -4.377 3.0685 0
M  V30 32 H 7.2908 -4.1537 1.1194 0
M  V30 33 H 7.3222 -3.3059 -1.1787 0
M  V30 34 H 6.39 -1.7847 -1.2517 0
M  V30 35 H 5.737 -3.2931 -1.9948 0
M  V30 36 H 1.8925 0.1663 -1.1909 0
M  V30 37 H 0.238 0.4594 -0.6818 0
M  V30 38 H 0.5512 -0.4544 -2.1723 0
M  V30 39 H -0.1407 -5.1395 1.9511 0
M  V30 40 H -2.6008 -4.6671 2.0716 0
M  V30 41 H -3.541 -2.6849 1.019 0
M  V30 42 H -3.8609 -0.4421 0.6927 0
M  V30 43 H -4.0281 -1.3323 -0.854 0
M  V30 44 H -3.1352 0.8479 -1.9794 0
M  V30 45 H -4.8191 0.7614 -1.4474 0
M  V30 46 H -4.3491 2.0314 0.5685 0
M  V30 47 H -3.85 2.9064 -0.8839 0
M  V30 48 H -1.5722 2.0541 -0.418 0
M  V30 49 H -2.8594 3.5883 1.7656 0
M  V30 50 H -1.1474 3.2893 1.6601 0
M  V30 51 H 0.1871 4.1431 -0.379 0
M  V30 52 H -3.8376 5.4315 0.4426 0
M  V30 53 H -3.4221 7.3823 -1.048 0
M  V30 54 H -1.1861 7.5997 -2.1373 0
M  V30 END ATOM
M  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 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 2 9 10
M  V30 31 2 12 13
M  V30 32 1 17 19
M  V30 33 1 29 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 11 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 14 36
M  V30 40 1 14 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 17 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 20 43
M  V30 47 1 21 44
M  V30 48 1 21 45
M  V30 49 1 22 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 24 49
M  V30 53 1 24 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 29 53
M  V30 57 1 30 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446386

>  <DATABASE_ID>
DB03062

>  <SMILES>
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

$$$$
DB02586
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.5576 -0.1597 -0.0798 0
M  V30 2 C 1.2034 -0.1387 0.0023 0
M  V30 3 C 3.249 -1.1778 0.4635 0
M  V30 4 C 0.48 0.929 -0.5675 0
M  V30 5 C 0.5155 -1.1907 0.6612 0
M  V30 6 C 2.6594 -2.2343 1.1183 0
M  V30 7 N 1.1393 1.934 -1.1971 0
M  V30 8 C -0.9363 0.9527 -0.4826 0
M  V30 9 C 1.2691 -2.2537 1.2264 0
M  V30 10 C -0.8847 -1.1486 0.7344 0
M  V30 11 C 0.4504 2.9536 -1.7413 0
M  V30 12 C -1.6396 2.0404 -1.0653 0
M  V30 13 C -1.5973 -0.0965 0.1729 0
M  V30 14 C 0.6218 -3.4094 1.9428 0
M  V30 15 C -0.9212 3.0517 -1.7027 0
M  V30 16 C -3.1412 2.146 -1.022 0
M  V30 17 H 4.3273 -1.1139 0.3514 0
M  V30 18 H 3.2768 -3.0234 1.5337 0
M  V30 19 H -1.4464 -1.9361 1.231 0
M  V30 20 H 1.0573 3.7134 -2.2248 0
M  V30 21 H -2.6812 -0.1131 0.2581 0
M  V30 22 H 1.3663 -4.1257 2.3071 0
M  V30 23 H 0.0599 -3.0526 2.8121 0
M  V30 24 H -0.0475 -3.9505 1.2663 0
M  V30 25 H -1.4141 3.9018 -2.162 0
M  V30 26 H -3.4962 3.0528 -1.524 0
M  V30 27 H -3.5983 1.2914 -1.5312 0
M  V30 28 H -3.4907 2.1893 0.0145 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 6 9
M  V30 17 1 10 13
M  V30 18 2 12 15
M  V30 19 1 3 17
M  V30 20 1 6 18
M  V30 21 1 10 19
M  V30 22 1 11 20
M  V30 23 1 13 21
M  V30 24 1 14 22
M  V30 25 1 14 23
M  V30 26 1 14 24
M  V30 27 1 15 25
M  V30 28 1 16 26
M  V30 29 1 16 27
M  V30 30 1 16 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
72792

>  <DATABASE_ID>
DB02586

>  <SMILES>
CC1=CC=NC2=C3N=CC=C(C)C3=CC=C12

$$$$
DB02896
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9964 -2.7717 -1.0591 0
M  V30 2 C 3.1234 -1.297 -0.6252 0
M  V30 3 C 5.5993 -2.0799 -1.5345 0
M  V30 4 N 3.7168 -0.079 -0.7222 0
M  V30 5 C 1.8005 -1.3812 -0.175 0
M  V30 6 C 2.9971 1.0061 -0.3797 0
M  V30 7 N 0.9244 -2.4261 0.0357 0
M  V30 8 C 1.1895 -0.1755 0.1404 0
M  V30 9 N 1.7199 1.0587 0.0553 0
M  V30 10 C -0.1818 -1.8696 0.481 0
M  V30 11 N -0.0766 -0.5075 0.5484 0
M  V30 12 C -1.0848 0.4317 1.0089 0 CFG=2
M  V30 13 O -2.3283 -0.2721 1.2309 0
M  V30 14 C -1.3887 1.5447 -0.0019 0 CFG=2
M  V30 15 C -3.4171 0.5651 0.7526 0 CFG=1
M  V30 16 O -0.5504 2.6963 0.1047 0
M  V30 17 C -2.8115 1.9106 0.3765 0 CFG=1
M  V30 18 C -4.0536 -0.1504 -0.4412 0
M  V30 19 O -2.7787 2.7684 1.5258 0
M  V30 20 O -4.617 -1.3913 -0.0213 0
M  V30 21 H 5.4918 -1.3975 -2.3822 0
M  V30 22 H 6.2635 -2.8953 -1.8334 0
M  V30 23 H 6.06 -1.5538 -0.6937 0
M  V30 24 H 3.5107 1.9602 -0.4679 0
M  V30 25 H -1.0777 -2.4069 0.7679 0
M  V30 26 H -0.7314 0.8274 1.9689 0
M  V30 27 H -1.3529 1.1726 -1.0328 0
M  V30 28 H -4.1375 0.6457 1.574 0
M  V30 29 H 0.3755 2.3799 0.0161 0
M  V30 30 H -3.3521 2.4434 -0.4108 0
M  V30 31 H -4.8528 0.452 -0.8828 0
M  V30 32 H -3.3132 -0.3783 -1.2143 0
M  V30 33 H -2.0837 3.4326 1.3326 0
M  V30 34 H -3.9712 -1.8033 0.5833 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 5 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 2 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 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 8 9
M  V30 21 1 10 11
M  V30 22 1 15 17
M  V30 23 1 3 21
M  V30 24 1 3 22
M  V30 25 1 3 23
M  V30 26 1 6 24
M  V30 27 1 10 25
M  V30 28 1 12 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 16 29
M  V30 32 1 17 30
M  V30 33 1 18 31
M  V30 34 1 18 32
M  V30 35 1 19 33
M  V30 36 1 20 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9570

>  <DATABASE_ID>
DB02896

>  <SMILES>
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

$$$$
DB02703
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 88 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.228 2.7107 2.7107 0
M  V30 2 C 4.0258 2.6817 1.5115 0
M  V30 3 O 4.5173 3.6298 0.6977 0
M  V30 4 C 3.2582 1.6557 0.7564 0
M  V30 5 C 2.0671 1.2444 1.256 0
M  V30 6 C 3.9936 1.1034 -0.4379 0
M  V30 7 C 1.0963 0.1855 0.7258 0 CFG=1
M  V30 8 C 1.4337 1.8253 2.5336 0 CFG=1
M  V30 9 C 3.6689 1.8367 -1.7437 0
M  V30 10 C -0.2949 0.6978 1.2164 0 CFG=2
M  V30 11 C 1.0081 -0.2398 -0.7433 0
M  V30 12 O 1.2719 3.2389 2.3668 0
M  V30 13 C 0.0664 1.1265 2.6558 0
M  V30 14 C 4.2545 1.1218 -2.9324 0
M  V30 15 C -1.4064 -0.4573 1.106 0 CFG=2
M  V30 16 C -0.7141 1.99 0.426 0
M  V30 17 C -0.035 -1.3585 -0.9367 0 CFG=2
M  V30 18 C 1.0305 3.9287 3.5141 0
M  V30 19 C 5.3823 1.4332 -3.6003 0
M  V30 20 C -1.4358 -0.9771 -0.3849 0 CFG=1
M  V30 21 C -2.8201 0.1044 1.4949 0
M  V30 22 C -1.071 -1.6164 2.0949 0
M  V30 23 O 0.4542 -2.5428 -0.3162 0
M  V30 24 O 0.8747 3.442 4.6245 0
M  V30 25 C 0.9602 5.395 3.2171 0
M  V30 26 C 6.3146 2.5575 -3.2404 0
M  V30 27 C 5.8124 0.6312 -4.8006 0
M  V30 28 C -2.6234 -1.9751 -0.7678 0 CFG=2
M  V30 29 C -4.0204 -0.4523 0.7094 0
M  V30 30 C -3.7851 -1.8975 0.282 0 CFG=1
M  V30 31 C -2.2274 -3.4696 -0.8888 0
M  V30 32 C -3.1 -1.5081 -2.1848 0
M  V30 33 C -5.0326 -2.707 -0.1657 0 CFG=1
M  V30 34 C -3.4089 -4.388 -1.2457 0
M  V30 35 C -4.6338 -4.1937 -0.3469 0 CFG=1
M  V30 36 C -6.2004 -2.5957 0.8241 0
M  V30 37 O -4.3594 -4.7714 0.9319 0
M  V30 38 H 4.9925 4.23 1.3087 0
M  V30 39 H 3.8075 0.0289 -0.5264 0
M  V30 40 H 5.0765 1.1628 -0.2568 0
M  V30 41 H 1.3852 -0.7104 1.2894 0
M  V30 42 H 2.0536 1.5945 3.4089 0
M  V30 43 H 2.5852 1.9005 -1.8921 0
M  V30 44 H 4.0096 2.8756 -1.7017 0
M  V30 45 H 1.969 -0.6293 -1.0841 0
M  V30 46 H 0.7545 0.6114 -1.3831 0
M  V30 47 H 0.1953 0.2597 3.3117 0
M  V30 48 H -0.7066 1.7637 3.0975 0
M  V30 49 H 3.6656 0.2717 -3.2761 0
M  V30 50 H -1.2302 1.7805 -0.5116 0
M  V30 51 H -1.3772 2.6254 1.0233 0
M  V30 52 H 0.1413 2.6151 0.1504 0
M  V30 53 H -0.1132 -1.568 -2.0095 0
M  V30 54 H -1.6837 -0.0776 -0.9601 0
M  V30 55 H -2.9986 -0.0748 2.5637 0
M  V30 56 H -2.8723 1.1913 1.3982 0
M  V30 57 H -1.642 -2.5246 1.91 0
M  V30 58 H -1.2821 -1.3302 3.1314 0
M  V30 59 H -0.025 -1.9238 2.0654 0
M  V30 60 H 1.2762 -2.8001 -0.7672 0
M  V30 61 H 1.8993 5.7275 2.7676 0
M  V30 62 H 0.12 5.5971 2.5481 0
M  V30 63 H 0.8078 5.947 4.149 0
M  V30 64 H 6.0637 3.043 -2.2943 0
M  V30 65 H 7.3378 2.1795 -3.1405 0
M  V30 66 H 6.3043 3.3207 -4.0251 0
M  V30 67 H 5.8859 1.278 -5.681 0
M  V30 68 H 5.1079 -0.173 -5.0373 0
M  V30 69 H 6.7908 0.1741 -4.621 0
M  V30 70 H -4.2177 0.1804 -0.1627 0
M  V30 71 H -4.9008 -0.3585 1.353 0
M  V30 72 H -3.4652 -2.4076 1.1959 0
M  V30 73 H -1.7941 -3.8198 0.0546 0
M  V30 74 H -1.4609 -3.6059 -1.6603 0
M  V30 75 H -2.2756 -1.5551 -2.9055 0
M  V30 76 H -3.4624 -0.4747 -2.1709 0
M  V30 77 H -3.907 -2.1132 -2.6021 0
M  V30 78 H -5.4018 -2.3225 -1.1224 0
M  V30 79 H -3.698 -4.2287 -2.2902 0
M  V30 80 H -3.0618 -5.4268 -1.1813 0
M  V30 81 H -5.4804 -4.748 -0.7688 0
M  V30 82 H -5.8834 -2.8013 1.8518 0
M  V30 83 H -6.9965 -3.3025 0.5657 0
M  V30 84 H -6.6433 -1.5951 0.7974 0
M  V30 85 H -4.1123 -5.7009 0.7911 0
M  V30 END ATOM
M  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 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 10 13
M  V30 38 1 17 20
M  V30 39 1 29 30
M  V30 40 1 34 35
M  V30 41 1 3 38
M  V30 42 1 6 39
M  V30 43 1 6 40
M  V30 44 1 7 41
M  V30 45 1 8 42
M  V30 46 1 9 43
M  V30 47 1 9 44
M  V30 48 1 11 45
M  V30 49 1 11 46
M  V30 50 1 13 47
M  V30 51 1 13 48
M  V30 52 1 14 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 16 52
M  V30 56 1 17 53
M  V30 57 1 20 54
M  V30 58 1 21 55
M  V30 59 1 21 56
M  V30 60 1 22 57
M  V30 61 1 22 58
M  V30 62 1 22 59
M  V30 63 1 23 60
M  V30 64 1 25 61
M  V30 65 1 25 62
M  V30 66 1 25 63
M  V30 67 1 26 64
M  V30 68 1 26 65
M  V30 69 1 26 66
M  V30 70 1 27 67
M  V30 71 1 27 68
M  V30 72 1 27 69
M  V30 73 1 29 70
M  V30 74 1 29 71
M  V30 75 1 30 72
M  V30 76 1 31 73
M  V30 77 1 31 74
M  V30 78 1 32 75
M  V30 79 1 32 76
M  V30 80 1 32 77
M  V30 81 1 33 78
M  V30 82 1 34 79
M  V30 83 1 34 80
M  V30 84 1 35 81
M  V30 85 1 36 82
M  V30 86 1 36 83
M  V30 87 1 36 84
M  V30 88 1 37 85
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 7 8 10 15 17 20 28 30 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3000226

>  <DATABASE_ID>
DB02703

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

$$$$
DB03067
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.8161 1.6937 -4.845 0
M  V30 2 N -4.9334 1.5406 -3.9899 0 CHG=1
M  V30 3 O -4.5822 2.406 -3.1752 0 CHG=-1
M  V30 4 C -4.2586 0.2384 -3.9275 0
M  V30 5 C -3.1544 0.0742 -3.0782 0
M  V30 6 C -4.7253 -0.8216 -4.7163 0
M  V30 7 C -2.52 -1.1723 -3.0144 0
M  V30 8 C -4.077 -2.0551 -4.6605 0
M  V30 9 C -1.336 -1.4079 -2.1388 0
M  V30 10 C -2.9771 -2.2281 -3.8169 0
M  V30 11 O -0.5072 -2.2388 -2.489 0
M  V30 12 N -1.3205 -0.6833 -0.9633 0
M  V30 13 C -0.2901 -0.6794 0.0036 0
M  V30 14 C -0.615 -0.2764 1.3082 0
M  V30 15 C 1.0362 -1.005 -0.2929 0
M  V30 16 O -1.9241 0.0536 1.5907 0
M  V30 17 C 0.3466 -0.2815 2.3211 0
M  V30 18 C 2.0155 -0.9706 0.7081 0
M  V30 19 C -2.1666 1.3339 2.0395 0
M  V30 20 C 1.6613 -0.6345 2.0188 0
M  V30 21 N 3.3577 -1.3173 0.459 0
M  V30 22 C -3.2002 1.4736 2.9684 0
M  V30 23 C -1.4815 2.4606 1.5767 0
M  V30 24 C 4.0262 -1.0825 -0.7296 0
M  V30 25 C -3.5403 2.7428 3.4621 0
M  V30 26 C -1.8193 3.7264 2.0612 0
M  V30 27 O 3.5953 -0.4413 -1.6808 0
M  V30 28 C 5.4154 -1.6186 -0.8017 0
M  V30 29 C -2.8557 3.8704 2.9949 0
M  V30 30 C -4.5547 2.8552 4.53 0
M  V30 31 C 5.7885 -2.7956 -0.142 0
M  V30 32 C 6.3541 -0.9329 -1.587 0
M  V30 33 C -3.192 5.24 3.4155 0
M  V30 34 O -4.5378 3.6276 5.4679 0
M  V30 35 O -5.5454 1.9602 4.3664 0
M  V30 36 C 7.109 -3.2552 -0.2563 0
M  V30 37 C 7.6663 -1.3991 -1.6963 0
M  V30 38 O -2.3966 6.1011 3.736 0
M  V30 39 O -4.5068 5.4775 3.2791 0
M  V30 40 N 7.509 -4.4808 0.4448 0 CHG=1
M  V30 41 C 8.0508 -2.5608 -1.0274 0
M  V30 42 O 6.7123 -4.953 1.2683 0
M  V30 43 O 8.619 -4.9618 0.1803 0 CHG=-1
M  V30 44 H -2.7767 0.9145 -2.5008 0
M  V30 45 H -5.5804 -0.7013 -5.3792 0
M  V30 46 H -4.4228 -2.883 -5.2762 0
M  V30 47 H -2.4716 -3.193 -3.7856 0
M  V30 48 H -2.1658 -0.2022 -0.6793 0
M  V30 49 H 1.3142 -1.288 -1.3041 0
M  V30 50 H 0.0782 -0.0128 3.3389 0
M  V30 51 H 2.4046 -0.6228 2.8115 0
M  V30 52 H 3.8843 -1.6625 1.2504 0
M  V30 53 H -3.7231 0.5878 3.323 0
M  V30 54 H -0.6906 2.3751 0.8352 0
M  V30 55 H -1.2849 4.603 1.6978 0
M  V30 56 H 5.0564 -3.366 0.4242 0
M  V30 57 H 6.0603 -0.029 -2.1204 0
M  V30 58 H -6.1597 2.1478 5.1076 0
M  V30 59 H 8.3847 -0.8567 -2.3077 0
M  V30 60 H -4.6205 6.3985 3.5956 0
M  V30 61 H 9.0763 -2.913 -1.1222 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 36 40
M  V30 40 2 36 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 1 8 10
M  V30 44 1 18 20
M  V30 45 1 26 29
M  V30 46 1 37 41
M  V30 47 1 5 44
M  V30 48 1 6 45
M  V30 49 1 8 46
M  V30 50 1 10 47
M  V30 51 1 12 48
M  V30 52 1 15 49
M  V30 53 1 17 50
M  V30 54 1 20 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 23 54
M  V30 58 1 26 55
M  V30 59 1 31 56
M  V30 60 1 32 57
M  V30 61 1 35 58
M  V30 62 1 37 59
M  V30 63 1 39 60
M  V30 64 1 41 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657141

>  <DATABASE_ID>
DB03067

>  <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C2)C=C1)C(O)=O

$$$$
DB02720
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 1.6556 1.7345 1.6556 0
M  V30 2 C 0.8434 2.052 0.7908 0
M  V30 3 N 0.0758 3.1664 0.9532 0
M  V30 4 C 0.6488 1.2775 -0.5384 0 CFG=1
M  V30 5 O 1.4007 0.0571 -0.6207 0
M  V30 6 C -0.8211 0.9971 -0.8879 0 CFG=2
M  V30 7 C 0.937 -0.968 0.2838 0 CFG=1
M  V30 8 O -1.6523 2.1651 -0.8644 0
M  V30 9 C -1.3884 -0.0771 0.0393 0 CFG=2
M  V30 10 C -0.5226 -1.3397 -0.0323 0 CFG=2
M  V30 11 C 1.8843 -2.164 0.1388 0
M  V30 12 O -2.7338 -0.3739 -0.37 0
M  V30 13 O -1.0589 -2.2976 0.8852 0
M  V30 14 O 1.8234 -2.6894 -1.1863 0
M  V30 15 H 0.1764 3.7181 1.7937 0
M  V30 16 H -0.6682 3.3871 0.2932 0
M  V30 17 H 1.0579 1.9455 -1.3075 0
M  V30 18 H -0.8673 0.62 -1.9182 0
M  V30 19 H 1.0189 -0.6226 1.3203 0
M  V30 20 H -2.5654 1.8143 -0.9488 0
M  V30 21 H -1.4665 0.2921 1.0689 0
M  V30 22 H -0.6161 -1.7651 -1.0395 0
M  V30 23 H 2.9201 -1.8619 0.3261 0
M  V30 24 H 1.6268 -2.9655 0.8371 0
M  V30 25 H -2.9805 -1.172 0.1409 0
M  V30 26 H -0.6728 -3.1624 0.6483 0
M  V30 27 H 2.1092 -1.9576 -1.7674 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 9 10
M  V30 15 1 3 15
M  V30 16 1 3 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 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445825

>  <DATABASE_ID>
DB02720

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

$$$$
DB03338
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.8004 -0.2347 1.8004 0
M  V30 2 C -0.486 0.1953 2.1507 0 CFG=1
M  V30 3 C -2.4091 -1.0023 2.8506 0 CFG=1
M  V30 4 O 0.0874 0.9596 1.0816 0
M  V30 5 C -0.5015 1.1066 3.3949 0 CFG=2
M  V30 6 C -2.5945 -0.1227 4.0951 0 CFG=2
M  V30 7 C -3.7414 -1.5357 2.3134 0
M  V30 8 C 0.3301 0.165 -0.0778 0
M  V30 9 O 0.8514 1.4132 3.7746 0
M  V30 10 C -1.2343 0.4202 4.5513 0 CFG=2
M  V30 11 O -3.1746 -0.8565 5.1797 0
M  V30 12 O -4.6208 -0.4595 1.9937 0
M  V30 13 C 0.9736 1.0548 -1.1356 0
M  V30 14 O -1.4569 1.3467 5.6278 0
M  V30 15 C 1.2714 0.2811 -2.4192 0
M  V30 16 C 1.92 1.1832 -3.4713 0
M  V30 17 C 2.1374 0.4883 -4.8184 0
M  V30 18 C 3.156 -0.6505 -4.7576 0
M  V30 19 C 3.4209 -1.2311 -6.1384 0
M  V30 20 H 0.1584 -0.675 2.3347 0
M  V30 21 H -1.7758 -1.869 3.0816 0
M  V30 22 H -0.9886 2.063 3.1666 0
M  V30 23 H -3.2512 0.7313 3.8846 0
M  V30 24 H -3.5832 -2.1126 1.3962 0
M  V30 25 H -4.2391 -2.1795 3.0444 0
M  V30 26 H -0.6143 -0.2424 -0.4551 0
M  V30 27 H 1.0014 -0.6627 0.1773 0
M  V30 28 H 1.2366 1.8743 3.0053 0
M  V30 29 H -0.6146 -0.3829 4.9693 0
M  V30 30 H -4.1398 -0.857 5.0309 0
M  V30 31 H -4.1387 0.0947 1.3487 0
M  V30 32 H 0.3101 1.9026 -1.3479 0
M  V30 33 H 1.8965 1.4895 -0.7316 0
M  V30 34 H -1.9583 0.8465 6.2997 0
M  V30 35 H 0.3405 -0.1392 -2.8183 0
M  V30 36 H 1.934 -0.5591 -2.1842 0
M  V30 37 H 2.8774 1.563 -3.0946 0
M  V30 38 H 1.2778 2.0571 -3.6381 0
M  V30 39 H 2.4842 1.2404 -5.5381 0
M  V30 40 H 1.1796 0.1095 -5.1957 0
M  V30 41 H 4.0988 -0.2854 -4.3345 0
M  V30 42 H 2.7934 -1.4519 -4.1053 0
M  V30 43 H 4.1487 -2.0459 -6.0734 0
M  V30 44 H 2.5017 -1.6304 -6.5787 0
M  V30 45 H 3.8236 -0.4696 -6.814 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 6 10
M  V30 20 1 2 20
M  V30 21 1 3 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 8 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 12 31
M  V30 32 1 13 32
M  V30 33 1 13 33
M  V30 34 1 14 34
M  V30 35 1 15 35
M  V30 36 1 15 36
M  V30 37 1 16 37
M  V30 38 1 16 38
M  V30 39 1 17 39
M  V30 40 1 17 40
M  V30 41 1 18 41
M  V30 42 1 18 42
M  V30 43 1 19 43
M  V30 44 1 19 44
M  V30 45 1 19 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448173

>  <DATABASE_ID>
DB03338

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

$$$$
DB03206
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6664 0.7052 0.4701 0
M  V30 2 C -1.2316 0.7418 0.562 0 CFG=1
M  V30 3 C -0.6505 -0.6261 0.1899 0 CFG=2
M  V30 4 C -0.6998 1.8349 -0.3638 0 CFG=1
M  V30 5 O -1.1318 -1.5629 1.1652 0
M  V30 6 C 0.898 -0.5602 0.141 0 CFG=2
M  V30 7 O -1.1829 3.107 0.0746 0
M  V30 8 C 0.8334 1.8195 -0.3628 0
M  V30 9 N 1.3932 0.5143 -0.7437 0
M  V30 10 C 1.5008 -1.9099 -0.3074 0
M  V30 11 O 1.0245 -2.9762 0.5141 0
M  V30 12 H -2.9192 -0.1106 0.9499 0
M  V30 13 H -1.0089 0.9856 1.6087 0
M  V30 14 H -1.0517 -0.9505 -0.7784 0
M  V30 15 H -1.0805 1.6873 -1.382 0
M  V30 16 H -0.5277 -2.3382 1.1223 0
M  V30 17 H 1.2589 -0.3822 1.1638 0
M  V30 18 H -2.1371 2.9703 0.2436 0
M  V30 19 H 1.2159 2.1159 0.6224 0
M  V30 20 H 1.2043 2.5832 -1.0568 0
M  V30 21 H 1.1299 0.3168 -1.7108 0
M  V30 22 H 1.2271 -2.1368 -1.3438 0
M  V30 23 H 2.5937 -1.8807 -0.2333 0
M  V30 24 H 1.5537 -3.7619 0.2807 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 10 11
M  V30 11 1 8 9
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
29435

>  <DATABASE_ID>
DB03206

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

$$$$
DB03152
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3128 1.33 3.9159 0
M  V30 2 C -0.6591 2.4318 3.087 0 CFG=1
M  V30 3 C 1.0926 1.0902 4.1179 0 CFG=1
M  V30 4 O -0.3402 3.6554 3.7358 0
M  V30 5 C 0.0166 2.3755 1.7004 0 CFG=2
M  V30 6 C 1.8885 1.0722 2.7972 0 CFG=2
M  V30 7 C 1.6743 2.0209 5.1981 0
M  V30 8 O -0.4296 1.2288 0.9537 0
M  V30 9 C 1.5416 2.2643 1.8901 0 CFG=2
M  V30 10 O 1.6122 -0.1581 2.1028 0
M  V30 11 O 2.9907 1.6411 5.5843 0
M  V30 12 C -1.6397 1.4596 0.2338 0
M  V30 13 O 2.1112 3.4764 2.3989 0
M  V30 14 C -2.0256 0.185 -0.5112 0
M  V30 15 C -0.9798 -0.2136 -1.5567 0
M  V30 16 C -1.4039 -1.474 -2.3128 0
M  V30 17 C -0.36 -1.8738 -3.3568 0
M  V30 18 C -0.7836 -3.1341 -4.1128 0
M  V30 19 C 0.2596 -3.5335 -5.1559 0
M  V30 20 C -0.1576 -4.7862 -5.9098 0
M  V30 21 H -1.746 2.3995 2.9627 0
M  V30 22 H 1.1452 0.074 4.5304 0
M  V30 23 H -1.014 3.75 4.4345 0
M  V30 24 H -0.1949 3.2994 1.1462 0
M  V30 25 H 2.9625 1.065 3.0088 0
M  V30 26 H 1.6989 3.071 4.9031 0
M  V30 27 H 1.0406 1.9726 6.0909 0
M  V30 28 H 1.9976 2.0887 0.908 0
M  V30 29 H 0.709 -0.0837 1.7289 0
M  V30 30 H 3.6099 2.0209 4.9356 0
M  V30 31 H -1.4962 2.2834 -0.4745 0
M  V30 32 H -2.442 1.7275 0.9286 0
M  V30 33 H 1.4218 3.9462 2.9134 0
M  V30 34 H -2.1359 -0.6344 0.2095 0
M  V30 35 H -2.9967 0.3342 -0.9971 0
M  V30 36 H -0.013 -0.3897 -1.0701 0
M  V30 37 H -0.8391 0.6106 -2.2665 0
M  V30 38 H -2.3683 -1.3001 -2.8054 0
M  V30 39 H -1.5472 -2.2975 -1.6025 0
M  V30 40 H 0.6043 -2.0475 -2.8641 0
M  V30 41 H -0.2166 -1.0501 -4.0669 0
M  V30 42 H -1.7481 -2.9605 -4.6055 0
M  V30 43 H -0.9273 -3.9577 -3.4027 0
M  V30 44 H 0.404 -2.715 -5.8708 0
M  V30 45 H 1.2248 -3.7123 -4.6679 0
M  V30 46 H 0.6024 -5.0537 -6.6503 0
M  V30 47 H -0.2794 -5.6328 -5.2266 0
M  V30 48 H -1.1047 -4.63 -6.4362 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 6 9
M  V30 21 1 2 21
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 9 28
M  V30 29 1 10 29
M  V30 30 1 11 30
M  V30 31 1 12 31
M  V30 32 1 12 32
M  V30 33 1 13 33
M  V30 34 1 14 34
M  V30 35 1 14 35
M  V30 36 1 15 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 18 42
M  V30 43 1 18 43
M  V30 44 1 19 44
M  V30 45 1 19 45
M  V30 46 1 20 46
M  V30 47 1 20 47
M  V30 48 1 20 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445463

>  <DATABASE_ID>
DB03152

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

$$$$
DB02742
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 -1.2798 -1.2798 2.7211 0
M  V30 2 C -1.1914 -0.3042 2.008 0
M  V30 3 N -0.3026 -0.0587 0.9874 0
M  V30 4 C -2.1356 0.9262 2.0194 0
M  V30 5 C 0.706 -0.9885 0.4895 0 CFG=1
M  V30 6 C -0.6282 1.135 0.2562 0 CFG=2
M  V30 7 O -3.0411 1.139 2.7941 0
M  V30 8 N -1.7326 1.7103 0.9662 0
M  V30 9 C 0.3365 -1.3762 -0.9629 0 CFG=1
M  V30 10 C 2.1301 -0.413 0.6127 0
M  V30 11 C -0.9772 0.8146 -1.2146 0 CFG=2
M  V30 12 O -0.8475 -2.1854 -0.9792 0
M  V30 13 C 0.0594 -0.1421 -1.8483 0 CFG=1
M  V30 14 O 2.4904 -0.3103 1.9878 0
M  V30 15 O -1.024 2.0297 -1.9837 0
M  V30 16 O 1.2658 0.5908 -2.1137 0
M  V30 17 H 0.6497 -1.8829 1.1232 0
M  V30 18 H 0.2035 1.8452 0.3192 0
M  V30 19 H -2.1854 2.5822 0.7294 0
M  V30 20 H 1.1453 -1.9748 -1.3967 0
M  V30 21 H 2.2172 0.5851 0.1771 0
M  V30 22 H 2.853 -1.0764 0.1276 0
M  V30 23 H -1.9717 0.3545 -1.2665 0
M  V30 24 H -0.8403 -2.773 -0.1997 0
M  V30 25 H -0.3352 -0.4573 -2.8226 0
M  V30 26 H 3.3813 0.0775 2.033 0
M  V30 27 H -0.101 2.2056 -2.2568 0
M  V30 28 H 1.7222 0.1259 -2.8416 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 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 9 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 6 8
M  V30 17 1 11 13
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 10 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 6 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
130611

>  <DATABASE_ID>
DB02742

>  <SMILES>
[H][C@]12NC(=O)C(=O)N1[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O

$$$$
DB02678
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0784 -1.0989 0.6278 0
M  V30 2 C 0.5279 0.049 1.3408 0 CFG=1
M  V30 3 C -1.0259 -0.7896 -0.2496 0 CFG=1
M  V30 4 O 1.5811 -0.3625 2.1991 0
M  V30 5 C 1.0648 1.1447 0.3774 0 CFG=2
M  V30 6 C -0.5588 0.197 -1.325 0 CFG=1
M  V30 7 C -1.517 -2.1077 -0.8544 0
M  V30 8 N 1.5618 2.3401 1.0943 0
M  V30 9 C -0.0351 1.4797 -0.6557 0 CFG=2
M  V30 10 O 0.494 -0.3768 -2.1204 0
M  V30 11 O -1.9963 -2.9543 0.1918 0
M  V30 12 O 0.4482 2.3683 -1.6677 0
M  V30 13 H -0.2851 0.4415 1.9648 0
M  V30 14 H -1.8318 -0.3572 0.3576 0
M  V30 15 H 1.1704 -0.9654 2.8405 0
M  V30 16 H 1.937 0.746 -0.156 0
M  V30 17 H -1.3724 0.4439 -2.0156 0
M  V30 18 H -2.3382 -1.9387 -1.5571 0
M  V30 19 H -0.714 -2.6469 -1.3668 0
M  V30 20 H 2.1771 2.0188 1.8458 0
M  V30 21 H 0.7933 2.8376 1.5385 0
M  V30 22 H -0.8668 1.9892 -0.1531 0
M  V30 23 H 1.0659 -0.9034 -1.5281 0
M  V30 24 H -1.2452 -3.07 0.8041 0
M  V30 25 H 1.0746 1.8509 -2.2095 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449462

>  <DATABASE_ID>
DB02678

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

$$$$
DB03291
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 -1.0985 -0.3922 0.9415 0
M  V30 2 C -0.0502 -1.3071 1.2124 0 CFG=2
M  V30 3 C -0.6542 0.8196 0.2941 0 CFG=1
M  V30 4 O 0.8743 -0.7434 2.1357 0
M  V30 5 C 0.6887 -1.7232 -0.064 0 CFG=2
M  V30 6 C 0.0599 0.5297 -1.0498 0 CFG=2
M  V30 7 C -1.911 1.6826 0.111 0
M  V30 8 O 1.8081 -2.573 0.244 0
M  V30 9 C 1.199 -0.4923 -0.8201 0 CFG=2
M  V30 10 N 0.578 1.7422 -1.7089 0
M  V30 11 O -2.5351 1.8981 1.3789 0
M  V30 12 O 1.7522 -0.9328 -2.0711 0
M  V30 13 H -0.4772 -2.1986 1.6848 0
M  V30 14 H 0.0205 1.3393 0.987 0
M  V30 15 H 0.4153 -0.7541 2.9944 0
M  V30 16 H 0.0186 -2.294 -0.7174 0
M  V30 17 H -0.6569 0.0709 -1.7433 0
M  V30 18 H -1.679 2.6624 -0.3138 0
M  V30 19 H -2.6429 1.1815 -0.5309 0
M  V30 20 H 2.2541 -2.1543 1.008 0
M  V30 21 H 2.024 -0.0262 -0.266 0
M  V30 22 H 1.2938 2.1897 -1.1395 0
M  V30 23 H -0.1546 2.4248 -1.8827 0
M  V30 24 H -2.6067 1.0128 1.7844 0
M  V30 25 H 2.3207 -1.6973 -1.8581 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 9
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753995

>  <DATABASE_ID>
DB03291

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

$$$$
DB03228
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.0582 -0.7325 4.8096 0
M  V30 2 C 0.9387 -1.0157 3.0586 0
M  V30 3 C -0.4691 -0.7003 2.5498 0
M  V30 4 N -0.587 -0.9776 1.1066 0
M  V30 5 C -0.3069 0.0199 0.1851 0
M  V30 6 C -0.807 -2.3722 0.6707 0
M  V30 7 C -1.0625 1.206 0.0419 0
M  V30 8 C 0.7949 -0.1319 -0.6806 0
M  V30 9 C -2.1489 -2.5841 -0.0402 0
M  V30 10 N -2.248 1.4361 0.851 0 CHG=1
M  V30 11 C -0.7416 2.2048 -0.8901 0
M  V30 12 C 1.1383 0.8514 -1.6264 0
M  V30 13 Cl -2.1102 -2.0343 -1.7368 0
M  V30 14 O -3.1773 0.6237 0.766 0
M  V30 15 O -2.2437 2.4555 1.5554 0 CHG=-1
M  V30 16 C 0.3654 2.0085 -1.7175 0
M  V30 17 C 2.2508 0.5997 -2.5615 0
M  V30 18 N 0.7423 3.0841 -2.6141 0 CHG=1
M  V30 19 O 2.1161 0.8095 -3.7567 0
M  V30 20 N 3.4109 0.1222 -2.0269 0
M  V30 21 O 1.8646 3.5799 -2.4478 0
M  V30 22 O -0.1236 3.4855 -3.4016 0 CHG=-1
M  V30 23 H 1.2026 -2.0612 2.8721 0
M  V30 24 H 1.6851 -0.3846 2.5661 0
M  V30 25 H -1.2076 -1.3061 3.0899 0
M  V30 26 H -0.7097 0.3447 2.7744 0
M  V30 27 H -0.8108 -3.0161 1.5596 0
M  V30 28 H 0.0258 -2.7319 0.0554 0
M  V30 29 H 1.3903 -1.0417 -0.631 0
M  V30 30 H -2.3848 -3.6521 -0.0691 0
M  V30 31 H -2.9657 -2.0668 0.4705 0
M  V30 32 H -1.3409 3.1113 -0.9663 0
M  V30 33 H 3.581 0.0039 -1.0386 0
M  V30 34 H 4.1816 -0.0359 -2.6658 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 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 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 12 16
M  V30 23 1 2 23
M  V30 24 1 2 24
M  V30 25 1 3 25
M  V30 26 1 3 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 9 31
M  V30 32 1 11 32
M  V30 33 1 20 33
M  V30 34 1 20 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
126690

>  <DATABASE_ID>
DB03228

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

$$$$
DB03157
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 82 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.1463 0.5683 3.6578 0
M  V30 2 O 4.562 1.9217 3.9885 0
M  V30 3 O 5.0277 -0.5369 3.9872 0
M  V30 4 O 2.6857 0.2898 4.3552 0
M  V30 5 C 3.8362 0.501 1.8879 0
M  V30 6 C 1.5965 0.9736 3.8818 0
M  V30 7 C 3.5056 -0.7224 1.2296 0
M  V30 8 C 3.9009 1.7204 1.1951 0
M  V30 9 C 1.4914 2.3568 4.0122 0
M  V30 10 C 0.6016 0.2453 3.2366 0
M  V30 11 C 3.2744 -0.6802 -0.175 0
M  V30 12 C 3.3746 -1.9799 1.8701 0
M  V30 13 C 3.6208 1.7569 -0.1593 0
M  V30 14 C 0.4319 3.0296 3.4042 0
M  V30 15 C -0.4562 0.9182 2.6298 0
M  V30 16 C 2.986 -1.8765 -0.9021 0
M  V30 17 C 3.3141 0.5743 -0.8262 0
M  V30 18 C 3.0543 -3.1394 1.1676 0
M  V30 19 C -0.5322 2.3183 2.6794 0
M  V30 20 N 2.8717 -1.8607 -2.3009 0
M  V30 21 C 2.8703 -3.087 -0.206 0
M  V30 22 C -1.6132 3.0413 1.9069 0
M  V30 23 C 4.1428 -1.8456 -3.0186 0
M  V30 24 C 1.7715 -2.5781 -2.9273 0
M  V30 25 C -1.1888 3.5365 0.5131 0 CFG=2
M  V30 26 N -0.4968 2.4654 -0.2447 0
M  V30 27 C -0.2706 4.7472 0.6016 0
M  V30 28 S -0.7278 2.3981 -1.9024 0
M  V30 29 O 0.9298 4.7683 0.3719 0
M  V30 30 O -0.9073 5.8703 0.9923 0
M  V30 31 O -1.0802 3.7325 -2.3399 0
M  V30 32 O 0.3909 1.689 -2.4772 0
M  V30 33 C -2.1661 1.3481 -2.0209 0
M  V30 34 C -2.1834 0.0326 -1.4656 0
M  V30 35 C -3.2954 1.9036 -2.64 0
M  V30 36 C -3.401 -0.7015 -1.5311 0
M  V30 37 C -1.0773 -0.6004 -0.845 0
M  V30 38 C -4.4723 1.177 -2.704 0
M  V30 39 C -3.4878 -2.0107 -0.9681 0
M  V30 40 C -4.5209 -0.0991 -2.1488 0
M  V30 41 C -1.1661 -1.8734 -0.2864 0
M  V30 42 N -4.6787 -2.7536 -1.0577 0
M  V30 43 C -2.3622 -2.5705 -0.3473 0
M  V30 44 C -5.2212 -3.2974 0.1788 0
M  V30 45 C -4.7856 -3.5763 -2.2568 0
M  V30 46 H 4.1434 2.6507 1.7048 0
M  V30 47 H 2.2429 2.9251 4.5553 0
M  V30 48 H 0.6658 -0.8366 3.1618 0
M  V30 49 H 3.5241 -2.0937 2.9411 0
M  V30 50 H 3.6378 2.6988 -0.703 0
M  V30 51 H 0.383 4.1136 3.4822 0
M  V30 52 H -1.2061 0.3455 2.0869 0
M  V30 53 H 3.0839 0.6367 -1.8906 0
M  V30 54 H 2.9749 -4.0884 1.6917 0
M  V30 55 H 2.667 -4.0104 -0.7403 0
M  V30 56 H -2.4685 2.3615 1.7914 0
M  V30 57 H -1.9836 3.8769 2.5148 0
M  V30 58 H 4.8316 -1.0885 -2.6289 0
M  V30 59 H 3.9779 -1.617 -4.0771 0
M  V30 60 H 4.6329 -2.8236 -2.9549 0
M  V30 61 H 1.9623 -3.656 -2.9575 0
M  V30 62 H 1.636 -2.2326 -3.9579 0
M  V30 63 H 0.8294 -2.3993 -2.4023 0
M  V30 64 H -2.0963 3.8437 -0.0203 0
M  V30 65 H 0.477 2.2893 0.0211 0
M  V30 66 H -0.2136 6.5631 0.9468 0
M  V30 67 H -3.2685 2.9045 -3.0659 0
M  V30 68 H -0.1035 -0.118 -0.7901 0
M  V30 69 H -5.3561 1.5997 -3.1746 0
M  V30 70 H -5.4647 -0.6412 -2.1956 0
M  V30 71 H -0.2914 -2.3215 0.1781 0
M  V30 72 H -2.4065 -3.5723 0.0696 0
M  V30 73 H -4.6556 -4.1721 0.5172 0
M  V30 74 H -6.2604 -3.6085 0.0269 0
M  V30 75 H -5.2215 -2.544 0.9746 0
M  V30 76 H -4.5763 -2.9987 -3.164 0
M  V30 77 H -5.8015 -3.9742 -2.3533 0
M  V30 78 H -4.0916 -4.4231 -2.2138 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 14 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 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 33 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 2 34 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 42 44
M  V30 44 1 42 45
M  V30 45 2 13 17
M  V30 46 1 15 19
M  V30 47 2 18 21
M  V30 48 2 38 40
M  V30 49 2 41 43
M  V30 50 1 8 46
M  V30 51 1 9 47
M  V30 52 1 10 48
M  V30 53 1 12 49
M  V30 54 1 13 50
M  V30 55 1 14 51
M  V30 56 1 15 52
M  V30 57 1 17 53
M  V30 58 1 18 54
M  V30 59 1 21 55
M  V30 60 1 22 56
M  V30 61 1 22 57
M  V30 62 1 23 58
M  V30 63 1 23 59
M  V30 64 1 23 60
M  V30 65 1 24 61
M  V30 66 1 24 62
M  V30 67 1 24 63
M  V30 68 1 25 64
M  V30 69 1 26 65
M  V30 70 1 30 66
M  V30 71 1 35 67
M  V30 72 1 37 68
M  V30 73 1 38 69
M  V30 74 1 40 70
M  V30 75 1 41 71
M  V30 76 1 43 72
M  V30 77 1 44 73
M  V30 78 1 44 74
M  V30 79 1 44 75
M  V30 80 1 45 76
M  V30 81 1 45 77
M  V30 82 1 45 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446468

>  <DATABASE_ID>
DB03157

>  <SMILES>
[H][C@@](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)(NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)C(O)=O

$$$$
DB02862
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7562 1.9159 2.2356 0
M  V30 2 C -2.0338 0.8165 1.3639 0 CFG=1
M  V30 3 C -0.8166 0.548 0.5546 0
M  V30 4 C -2.4091 -0.4029 2.2078 0 CFG=1
M  V30 5 N 0.0109 1.4484 0.0663 0
M  V30 6 N -0.4148 -0.726 0.2341 0
M  V30 7 O -3.7043 -0.2234 2.8086 0
M  V30 8 C -2.4566 -1.6473 1.3126 0 CFG=1
M  V30 9 C 1.0099 0.7351 -0.5628 0
M  V30 10 C 0.7672 -0.6177 -0.4452 0
M  V30 11 C -1.0776 -1.9519 0.6831 0 CFG=1
M  V30 12 O -2.8991 -2.7635 2.0975 0
M  V30 13 C 2.1424 1.3655 -1.227 0
M  V30 14 C -1.2582 -2.9873 -0.4439 0
M  V30 15 C 2.2176 2.7655 -1.2811 0
M  V30 16 C 3.1708 0.6195 -1.8207 0
M  V30 17 O -0.0202 -3.6157 -0.7736 0
M  V30 18 C 3.2895 3.4039 -1.9109 0
M  V30 19 C 4.2441 1.2579 -2.4511 0
M  V30 20 C 4.3025 2.649 -2.4958 0
M  V30 21 H -1.115 2.4732 1.7463 0
M  V30 22 H -2.8639 1.1181 0.7158 0
M  V30 23 H -1.708 -0.5529 3.0387 0
M  V30 24 H -3.655 0.6407 3.2671 0
M  V30 25 H -3.2139 -1.5013 0.5309 0
M  V30 26 H 1.3184 -1.487 -0.775 0
M  V30 27 H -0.4097 -2.3738 1.4465 0
M  V30 28 H -3.6283 -2.4148 2.6534 0
M  V30 29 H -1.6583 -2.5193 -1.3501 0
M  V30 30 H -1.9431 -3.783 -0.1329 0
M  V30 31 H 1.434 3.3703 -0.8288 0
M  V30 32 H 3.1568 -0.4663 -1.8017 0
M  V30 33 H -0.2145 -4.2997 -1.4388 0
M  V30 34 H 3.3297 4.4894 -1.9419 0
M  V30 35 H 5.0342 0.6661 -2.9057 0
M  V30 36 H 5.137 3.144 -2.9852 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 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 2 18 20
M  V30 20 1 8 11
M  V30 21 2 9 10
M  V30 22 1 19 20
M  V30 23 1 1 21
M  V30 24 1 2 22
M  V30 25 1 4 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 10 26
M  V30 29 1 11 27
M  V30 30 1 12 28
M  V30 31 1 14 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 18 34
M  V30 37 1 19 35
M  V30 38 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288604

>  <DATABASE_ID>
DB02862

>  <SMILES>
[H][C@]1(CO)N2C=C(N=C2[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)C1=CC=CC=C1

$$$$
DB02588
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 -0.24 2.0014 4.4072 0
M  V30 2 C -0.1003 1.8199 3.2146 0
M  V30 3 O -0.0582 2.8047 2.3125 0
M  V30 4 C 0.0662 0.4468 2.575 0
M  V30 5 N -1.0154 -0.1598 2.2175 0
M  V30 6 C 1.4484 -0.0965 2.445 0
M  V30 7 C -0.8378 -1.4544 1.5526 0 CFG=2
M  V30 8 C 2.5535 0.6274 2.6799 0
M  V30 9 C 1.4684 -1.5187 2.0026 0
M  V30 10 O 0.4737 -1.713 1.0114 0
M  V30 11 C -1.8978 -1.6697 0.3889 0 CFG=2
M  V30 12 O -1.8116 -3.0736 0.0563 0
M  V30 13 N -1.5091 -0.9795 -0.8355 0
M  V30 14 C -3.3161 -1.2704 0.8797 0
M  V30 15 C -2.851 -3.5843 -0.7694 0
M  V30 16 C -1.5316 0.3911 -0.9704 0
M  V30 17 O -4.3341 -1.2904 0.184 0
M  V30 18 O -2.0733 1.1347 -0.1579 0
M  V30 19 C -0.817 0.9012 -2.2158 0 CFG=2
M  V30 20 C 0.6854 0.9998 -1.9647 0
M  V30 21 C -1.4345 2.1858 -2.7277 0
M  V30 22 C 1.5811 0.2023 -2.6968 0
M  V30 23 C 1.1988 1.8611 -0.9809 0
M  V30 24 O -0.9441 3.3035 -2.7609 0
M  V30 25 O -2.6734 1.992 -3.2373 0
M  V30 26 C 2.9549 0.2613 -2.4467 0
M  V30 27 C 2.5709 1.9223 -0.7357 0
M  V30 28 C 3.4373 1.1202 -1.4651 0
M  V30 29 O 4.7692 1.2032 -1.1851 0
M  V30 30 H -0.266 3.6165 2.8176 0
M  V30 31 H -1.0319 -2.2352 2.3022 0
M  V30 32 H 2.5297 1.6691 2.9837 0
M  V30 33 H 3.5416 0.1934 2.55 0
M  V30 34 H 2.4329 -1.7836 1.5566 0
M  V30 35 H 1.2949 -2.1976 2.8461 0
M  V30 36 H -0.9077 -1.525 -1.433 0
M  V30 37 H -3.3923 -0.991 1.9436 0
M  V30 38 H -2.5343 -4.5655 -1.1346 0
M  V30 39 H -3.0397 -2.9444 -1.6361 0
M  V30 40 H -3.7646 -3.7314 -0.1871 0
M  V30 41 H -0.9723 0.1657 -3.0185 0
M  V30 42 H 1.219 -0.4749 -3.4673 0
M  V30 43 H 0.5313 2.4963 -0.3988 0
M  V30 44 H -2.9732 2.8948 -3.4766 0
M  V30 45 H 3.6265 -0.3676 -3.0224 0
M  V30 46 H 2.9581 2.5963 0.0226 0
M  V30 47 H 5.2523 0.6525 -1.8224 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 9 10
M  V30 30 1 27 28
M  V30 31 1 3 30
M  V30 32 1 7 31
M  V30 33 1 8 32
M  V30 34 1 8 33
M  V30 35 1 9 34
M  V30 36 1 9 35
M  V30 37 1 13 36
M  V30 38 1 14 37
M  V30 39 1 15 38
M  V30 40 1 15 39
M  V30 41 1 15 40
M  V30 42 1 19 41
M  V30 43 1 22 42
M  V30 44 1 23 43
M  V30 45 1 25 44
M  V30 46 1 26 45
M  V30 47 1 27 46
M  V30 48 1 29 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 11 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
131704211

>  <DATABASE_ID>
DB02588

>  <SMILES>
COC(NC(=O)[C@@H](C(O)=O)C1=CC=C(O)C=C1)(C=O)[C@H]1OCC(=C)C(=N1)C(O)=O

$$$$
DB02698
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 4.4981 -1.0618 2.6152 0
M  V30 2 C 3.8066 -2.2069 2.8718 0
M  V30 3 F 3.3587 -2.0963 4.1525 0
M  V30 4 F 4.7341 -3.2047 2.8841 0
M  V30 5 C 2.6854 -2.4487 1.8927 0
M  V30 6 C 1.9252 -1.3715 1.4099 0
M  V30 7 C 2.3597 -3.7493 1.4769 0
M  V30 8 C 0.8659 -1.5847 0.5153 0
M  V30 9 C 1.3071 -3.9685 0.5866 0
M  V30 10 N 0.1017 -0.4808 0.0285 0
M  V30 11 C 0.5638 -2.8907 0.1067 0
M  V30 12 C -1.0063 0.0382 0.7767 0
M  V30 13 C 0.4182 0.1459 -1.2234 0
M  V30 14 C -1.7195 1.1385 0.273 0
M  V30 15 C -1.422 -0.5218 2.0009 0
M  V30 16 C -0.3667 1.2241 -1.6758 0
M  V30 17 C 1.4976 -0.2753 -2.0221 0
M  V30 18 O -1.4208 1.7104 -0.94 0
M  V30 19 C -2.8025 1.6698 0.9912 0
M  V30 20 C -2.5164 -0.0068 2.7012 0
M  V30 21 C -0.0825 1.8565 -2.8999 0
M  V30 22 C 1.7866 0.3507 -3.2349 0
M  V30 23 C -3.5753 2.8263 0.5031 0
M  V30 24 C -3.2108 1.0866 2.1951 0
M  V30 25 C -0.928 2.9799 -3.39 0
M  V30 26 C 0.9992 1.4111 -3.6737 0
M  V30 27 O -4.7879 2.9271 0.5288 0
M  V30 28 O -2.7779 3.8265 0.095 0
M  V30 29 O -2.0562 3.2756 -3.0469 0
M  V30 30 O -0.2918 3.7133 -4.326 0
M  V30 31 H 2.1562 -0.3551 1.7274 0
M  V30 32 H 2.9291 -4.6015 1.847 0
M  V30 33 H 1.0637 -4.9795 0.2685 0
M  V30 34 H -0.2577 -3.0649 -0.5843 0
M  V30 35 H -0.9071 -1.3799 2.426 0
M  V30 36 H 2.1356 -1.0989 -1.7114 0
M  V30 37 H -2.8253 -0.4625 3.6392 0
M  V30 38 H 2.6256 0.0091 -3.8367 0
M  V30 39 H -4.0655 1.4871 2.7367 0
M  V30 40 H 1.2341 1.8834 -4.6252 0
M  V30 41 H -3.3863 4.4847 -0.2985 0
M  V30 42 H -0.9423 4.4127 -4.5476 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 9 11
M  V30 31 1 16 18
M  V30 32 1 20 24
M  V30 33 1 22 26
M  V30 34 1 6 31
M  V30 35 1 7 32
M  V30 36 1 9 33
M  V30 37 1 11 34
M  V30 38 1 15 35
M  V30 39 1 17 36
M  V30 40 1 20 37
M  V30 41 1 22 38
M  V30 42 1 24 39
M  V30 43 1 26 40
M  V30 44 1 28 41
M  V30 45 1 30 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4310

>  <DATABASE_ID>
DB02698

>  <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F

$$$$
DB02668
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.2798 1.2798 3.9234 0
M  V30 2 C 0.4576 1.8513 3.9085 0
M  V30 3 C -1.5183 1.5481 2.1567 0
M  V30 4 C 0.9206 1.6249 2.4557 0 CFG=2
M  V30 5 C 1.2822 1.1313 4.9762 0
M  V30 6 C 0.4498 3.3602 4.2215 0
M  V30 7 N -0.2322 1.8594 1.5679 0
M  V30 8 C 1.4383 0.2048 2.1156 0
M  V30 9 C -0.0235 2.2732 0.2705 0
M  V30 10 O 1.0186 -0.8241 2.6379 0
M  V30 11 N 2.3296 0.1841 1.0655 0
M  V30 12 O 1.1073 2.5768 -0.1293 0
M  V30 13 C -1.2182 2.3815 -0.6918 0 CFG=1
M  V30 14 C 2.8761 -1.0481 0.55 0
M  V30 15 O -1.1163 3.6613 -1.3327 0
M  V30 16 C -1.1508 1.2377 -1.7303 0 CFG=1
M  V30 17 C 4.0735 -0.777 -0.3259 0
M  V30 18 N -1.3469 -0.0821 -1.1193 0
M  V30 19 C -2.1295 1.4319 -2.9152 0
M  V30 20 C 5.3667 -0.5835 0.2053 0
M  V30 21 C 3.8811 -0.6692 -1.7147 0
M  V30 22 C -0.6201 -1.1821 -1.5216 0
M  V30 23 C -3.5927 1.3578 -2.5336 0
M  V30 24 C 6.4337 -0.3148 -0.6675 0
M  V30 25 C 5.6347 -0.6731 1.6829 0
M  V30 26 C 4.9501 -0.3972 -2.567 0
M  V30 27 O 0.2924 -1.141 -2.3348 0
M  V30 28 C -1.0514 -2.4685 -0.9202 0
M  V30 29 C -4.2659 0.1276 -2.5331 0
M  V30 30 C -4.2916 2.5134 -2.1597 0
M  V30 31 C 6.2264 -0.2225 -2.0437 0
M  V30 32 C -1.3732 -3.5758 -1.7281 0
M  V30 33 C -1.1146 -2.5562 0.4786 0
M  V30 34 C -5.6064 0.0538 -2.1528 0
M  V30 35 C -5.6324 2.4378 -1.7798 0
M  V30 36 C -1.735 -4.7682 -1.0863 0
M  V30 37 C -1.2901 -3.503 -3.2284 0
M  V30 38 C -1.4908 -3.75 1.0889 0
M  V30 39 C -6.2886 1.2083 -1.774 0
M  V30 40 O -2.0291 -5.866 -1.8469 0
M  V30 41 C -1.8013 -4.8591 0.3061 0
M  V30 42 H -1.927 0.651 1.6849 0
M  V30 43 H -2.2061 2.3837 2.0008 0
M  V30 44 H 1.7266 2.329 2.2099 0
M  V30 45 H 2.3423 1.3945 4.8851 0
M  V30 46 H 0.9623 1.4167 5.9858 0
M  V30 47 H 1.2053 0.0418 4.9171 0
M  V30 48 H -0.1323 3.9368 3.493 0
M  V30 49 H 1.4709 3.7598 4.2051 0
M  V30 50 H 0.038 3.5656 5.217 0
M  V30 51 H 2.4661 1.0315 0.5168 0
M  V30 52 H -2.1678 2.3651 -0.1565 0
M  V30 53 H 3.1317 -1.717 1.3791 0
M  V30 54 H 2.0856 -1.5534 -0.016 0
M  V30 55 H -0.1754 3.7638 -1.5849 0
M  V30 56 H -0.1459 1.2535 -2.1738 0
M  V30 57 H -2.1777 -0.2379 -0.5588 0
M  V30 58 H -1.9329 0.6621 -3.6741 0
M  V30 59 H -1.9337 2.3869 -3.4191 0
M  V30 60 H 2.8871 -0.7988 -2.1422 0
M  V30 61 H 7.4396 -0.1726 -0.2783 0
M  V30 62 H 5.4565 -1.6926 2.0389 0
M  V30 63 H 6.673 -0.4162 1.9186 0
M  V30 64 H 4.996 0.0247 2.2333 0
M  V30 65 H 4.7823 -0.3225 -3.638 0
M  V30 66 H -3.7502 -0.7818 -2.8354 0
M  V30 67 H -3.7949 3.4825 -2.1632 0
M  V30 68 H 7.0614 -0.0125 -2.7064 0
M  V30 69 H -0.8384 -1.7092 1.1014 0
M  V30 70 H -6.1207 -0.9038 -2.1594 0
M  V30 71 H -6.1666 3.3405 -1.4941 0
M  V30 72 H -1.685 -2.5507 -3.5977 0
M  V30 73 H -1.8869 -4.2838 -3.7105 0
M  V30 74 H -0.2509 -3.6156 -3.5523 0
M  V30 75 H -1.5222 -3.8173 2.1741 0
M  V30 76 H -7.3345 1.1517 -1.4834 0
M  V30 77 H -2.1896 -6.6239 -1.2612 0
M  V30 78 H -2.0838 -5.7864 0.7959 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 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 13 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 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 2 34 39
M  V30 39 1 36 40
M  V30 40 2 36 41
M  V30 41 1 4 7
M  V30 42 1 26 31
M  V30 43 1 35 39
M  V30 44 1 38 41
M  V30 45 1 3 42
M  V30 46 1 3 43
M  V30 47 1 4 44
M  V30 48 1 5 45
M  V30 49 1 5 46
M  V30 50 1 5 47
M  V30 51 1 6 48
M  V30 52 1 6 49
M  V30 53 1 6 50
M  V30 54 1 11 51
M  V30 55 1 13 52
M  V30 56 1 14 53
M  V30 57 1 14 54
M  V30 58 1 15 55
M  V30 59 1 16 56
M  V30 60 1 18 57
M  V30 61 1 19 58
M  V30 62 1 19 59
M  V30 63 1 21 60
M  V30 64 1 24 61
M  V30 65 1 25 62
M  V30 66 1 25 63
M  V30 67 1 25 64
M  V30 68 1 26 65
M  V30 69 1 29 66
M  V30 70 1 30 67
M  V30 71 1 31 68
M  V30 72 1 33 69
M  V30 73 1 34 70
M  V30 74 1 35 71
M  V30 75 1 37 72
M  V30 76 1 37 73
M  V30 77 1 37 74
M  V30 78 1 38 75
M  V30 79 1 39 76
M  V30 80 1 40 77
M  V30 81 1 41 78
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446837

>  <DATABASE_ID>
DB02668

>  <SMILES>
CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C

$$$$
DB02873
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 Cl -2.2939 0.9007 3.5244 0
M  V30 2 C -1.0576 2.1025 3.3778 0
M  V30 3 C 0.2376 1.7857 2.9319 0
M  V30 4 C -1.3895 3.4195 3.7126 0
M  V30 5 N 0.5831 0.4405 2.623 0
M  V30 6 C 1.196 2.812 2.847 0
M  V30 7 C -0.4336 4.4302 3.6153 0
M  V30 8 C 1.1633 -0.3205 3.624 0
M  V30 9 C 0.3529 -0.0457 1.3009 0
M  V30 10 Cl 2.8109 2.5145 2.3013 0
M  V30 11 C 0.8571 4.1268 3.1836 0
M  V30 12 O 1.4485 0.0971 4.7469 0
M  V30 13 N 1.4406 -1.6168 3.3252 0
M  V30 14 C 0.5585 -1.4089 1.0429 0
M  V30 15 C -0.0505 0.7955 0.2462 0
M  V30 16 C 0.9312 -2.3127 2.18 0
M  V30 17 C 0.3525 -1.9189 -0.2581 0
M  V30 18 C -0.2691 0.3256 -1.0565 0
M  V30 19 C 0.5418 -3.34 -0.5901 0
M  V30 20 C -0.0476 -1.0364 -1.2817 0
M  V30 21 N -0.669 1.199 -2.0632 0
M  V30 22 C -0.393 -4.3154 -0.2064 0
M  V30 23 C 1.6704 -3.755 -1.3183 0
M  V30 24 C -0.4398 0.8626 -3.4793 0
M  V30 25 C -1.8736 2.0205 -1.822 0
M  V30 26 F -1.4815 -3.9617 0.4936 0
M  V30 27 C -0.221 -5.6582 -0.5256 0
M  V30 28 C 1.8504 -5.1021 -1.6426 0
M  V30 29 C -0.5128 2.126 -4.3661 0
M  V30 30 C -1.908 3.2434 -2.7665 0
M  V30 31 C 0.9029 -6.0386 -1.2432 0
M  V30 32 N -1.7572 2.8979 -4.1922 0
M  V30 33 F 1.0803 -7.3284 -1.5561 0
M  V30 34 H -2.3921 3.6614 4.0583 0
M  V30 35 H -0.6921 5.4524 3.8829 0
M  V30 36 H 1.5999 4.9186 3.1156 0
M  V30 37 H 1.8747 -2.1345 4.0767 0
M  V30 38 H -0.1672 1.861 0.417 0
M  V30 39 H 1.7138 -3.0187 1.8844 0
M  V30 40 H 0.0512 -2.8744 2.5116 0
M  V30 41 H -0.2213 -1.45 -2.2729 0
M  V30 42 H 2.4164 -3.0267 -1.6327 0
M  V30 43 H -1.1908 0.1359 -3.814 0
M  V30 44 H 0.5535 0.4174 -3.6139 0
M  V30 45 H -1.9237 2.3934 -0.7932 0
M  V30 46 H -2.7653 1.402 -1.987 0
M  V30 47 H -0.9545 -6.3944 -0.2187 0
M  V30 48 H 2.7224 -5.4253 -2.2034 0
M  V30 49 H -0.4295 1.8282 -5.417 0
M  V30 50 H 0.3456 2.774 -4.1475 0
M  V30 51 H -1.1131 3.9442 -2.4807 0
M  V30 52 H -2.8603 3.7686 -2.6334 0
M  V30 53 H -1.6933 3.7572 -4.7365 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 7 11
M  V30 34 1 14 16
M  V30 35 1 18 20
M  V30 36 1 28 31
M  V30 37 1 30 32
M  V30 38 1 4 34
M  V30 39 1 7 35
M  V30 40 1 11 36
M  V30 41 1 13 37
M  V30 42 1 15 38
M  V30 43 1 16 39
M  V30 44 1 16 40
M  V30 45 1 20 41
M  V30 46 1 23 42
M  V30 47 1 24 43
M  V30 48 1 24 44
M  V30 49 1 25 45
M  V30 50 1 25 46
M  V30 51 1 27 47
M  V30 52 1 28 48
M  V30 53 1 29 49
M  V30 54 1 29 50
M  V30 55 1 30 51
M  V30 56 1 30 52
M  V30 57 1 32 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4630909

>  <DATABASE_ID>
DB02873

>  <SMILES>
FC1=CC=C(C(F)=C1)C1=C2CNC(=O)N(C2=CC(=C1)N1CCNCC1)C1=C(Cl)C=CC=C1Cl

$$$$
DB03154
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.609 4.408 0.4232 0
M  V30 2 O 1.6257 5.8832 0.6906 0
M  V30 3 O 3.125 3.8758 0.2631 0
M  V30 4 O 1.2001 3.624 1.7745 0
M  V30 5 C 0.6285 3.7384 -0.9362 0
M  V30 6 F -0.609 4.2383 -0.6524 0
M  V30 7 F 1.0958 4.464 -1.9931 0
M  V30 8 C 0.6358 2.2523 -1.1768 0
M  V30 9 C -0.2937 1.4214 -0.5319 0
M  V30 10 C 1.5851 1.673 -2.0263 0
M  V30 11 C -0.2893 0.0307 -0.7315 0
M  V30 12 C 1.6012 0.2921 -2.2339 0
M  V30 13 C 0.671 -0.5405 -1.5944 0
M  V30 14 C -1.2196 -0.8035 -0.0895 0
M  V30 15 C 0.6762 -1.9291 -1.7929 0
M  V30 16 C -1.2142 -2.192 -0.2944 0
M  V30 17 C -0.2548 -2.7466 -1.1489 0
M  V30 18 C -2.201 -3.0744 0.4211 0
M  V30 19 P -1.6827 -3.822 1.9815 0
M  V30 20 F -2.5752 -4.171 -0.2988 0
M  V30 21 F -3.3556 -2.4386 0.7718 0
M  V30 22 O -0.4817 -4.7204 1.9963 0
M  V30 23 O -2.9409 -4.5807 2.6473 0
M  V30 24 O -1.4836 -2.6406 3.0642 0
M  V30 25 H 3.7502 4.377 0.8187 0
M  V30 26 H 1.5134 4.085 2.5746 0
M  V30 27 H -1.0322 1.8669 0.1351 0
M  V30 28 H 2.3212 2.2945 -2.5347 0
M  V30 29 H 2.3496 -0.1298 -2.9015 0
M  V30 30 H -1.9621 -0.3674 0.5796 0
M  V30 31 H 1.4096 -2.3874 -2.4534 0
M  V30 32 H -0.2248 -3.822 -1.3213 0
M  V30 33 H -2.6795 -5.194 3.3572 0
M  V30 34 H -1.0053 -2.9414 3.8583 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 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 12 13
M  V30 25 2 16 17
M  V30 26 1 3 25
M  V30 27 1 4 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 23 33
M  V30 35 1 24 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446662

>  <DATABASE_ID>
DB03154

>  <SMILES>
OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O

$$$$
DB02789
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4004 -0.2402 5.7778 0
M  V30 2 C 0.0475 -0.9533 4.8798 0
M  V30 3 C -0.6762 -1.1536 3.5497 0 CFG=2
M  V30 4 C 1.3758 -1.6443 5.052 0
M  V30 5 C -0.0907 -0.3772 2.3442 0 CFG=2
M  V30 6 C -2.1635 -0.7153 3.5925 0
M  V30 7 C -1.2809 -0.4857 1.3666 0 CFG=1
M  V30 8 C 1.1146 -1.0381 1.6584 0
M  V30 9 C 0.257 1.0773 2.7489 0
M  V30 10 C -2.4841 -0.1057 2.2186 0
M  V30 11 C -1.0589 0.2585 0.0454 0 CFG=1
M  V30 12 C 1.4324 -0.3775 0.3058 0
M  V30 13 C 0.2161 -0.2932 -0.6543 0 CFG=2
M  V30 14 C -2.2783 0.1048 -0.877 0
M  V30 15 C 0.5134 0.4705 -2.0071 0 CFG=2
M  V30 16 C -2.0022 0.4719 -2.3006 0
M  V30 17 C -0.7756 0.6544 -2.8214 0
M  V30 18 C 1.5223 -0.3792 -2.8362 0
M  V30 19 C 1.1171 1.8707 -1.7428 0
M  V30 20 C -0.6187 1.0557 -4.2738 0
M  V30 21 C 1.7062 0.0887 -4.2794 0
M  V30 22 C 0.3714 0.1578 -5.0153 0 CFG=2
M  V30 23 O 0.5817 0.6774 -6.3265 0
M  V30 24 H -0.6633 -2.2333 3.3445 0
M  V30 25 H 1.3571 -2.6243 4.5688 0
M  V30 26 H 2.1698 -1.0288 4.6251 0
M  V30 27 H 1.5699 -1.7958 6.1177 0
M  V30 28 H -2.7991 -1.5887 3.7807 0
M  V30 29 H -2.3836 0.0122 4.3805 0
M  V30 30 H -1.4142 -1.5503 1.1086 0
M  V30 31 H 0.9165 -2.1047 1.4913 0
M  V30 32 H 2.0038 -0.985 2.2954 0
M  V30 33 H 1.1443 1.0983 3.3918 0
M  V30 34 H 0.4768 1.7155 1.8892 0
M  V30 35 H -0.5535 1.5611 3.3035 0
M  V30 36 H -3.4203 -0.5046 1.8152 0
M  V30 37 H -2.5937 0.9816 2.2965 0
M  V30 38 H -0.9307 1.3276 0.2497 0
M  V30 39 H 1.8397 0.6189 0.4994 0
M  V30 40 H 2.2377 -0.9503 -0.1676 0
M  V30 41 H -0.0164 -1.3371 -0.9214 0
M  V30 42 H -2.6468 -0.9284 -0.8619 0
M  V30 43 H -3.0925 0.7371 -0.5025 0
M  V30 44 H -2.8813 0.5998 -2.9299 0
M  V30 45 H 2.5057 -0.3837 -2.351 0
M  V30 46 H 1.1864 -1.4248 -2.8625 0
M  V30 47 H 2.1146 1.8034 -1.2965 0
M  V30 48 H 0.4879 2.4647 -1.0719 0
M  V30 49 H 1.2354 2.4538 -2.6622 0
M  V30 50 H -1.5798 1.032 -4.8039 0
M  V30 51 H -0.2908 2.1013 -4.3331 0
M  V30 52 H 2.3808 -0.5974 -4.8063 0
M  V30 53 H 2.2053 1.0652 -4.3091 0
M  V30 54 H -0.0517 -0.8488 -5.1196 0
M  V30 55 H 1.1967 0.0777 -6.7822 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 7 10
M  V30 24 1 12 13
M  V30 25 2 16 17
M  V30 26 1 21 22
M  V30 27 1 3 24
M  V30 28 1 4 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 8 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 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 16 44
M  V30 48 1 18 45
M  V30 49 1 18 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 20 50
M  V30 54 1 20 51
M  V30 55 1 21 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 5 7 11 13 15 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8955

>  <DATABASE_ID>
DB02789

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

$$$$
DB02566
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 0.8768 -3.8307 2.1534 0
M  V30 2 C 1.331 -3.1104 1.2821 0
M  V30 3 O 2.4711 -3.4534 0.6461 0
M  V30 4 C 0.7494 -1.8199 0.794 0
M  V30 5 N -0.4231 -1.4568 1.3665 0
M  V30 6 C 1.3771 -1.0578 -0.1843 0
M  V30 7 C -0.9823 -0.2887 0.9479 0
M  V30 8 C 0.8024 0.1574 -0.6082 0
M  V30 9 C -0.4195 0.5527 -0.029 0
M  V30 10 C -2.3288 0.0573 1.5599 0 CFG=1
M  V30 11 C 1.5054 0.9761 -1.6741 0 CFG=1
M  V30 12 C -1.1284 1.7936 -0.3879 0
M  V30 13 O -2.4497 -0.508 2.8693 0
M  V30 14 C -2.5673 1.5678 1.6338 0
M  V30 15 O 2.9145 0.7494 -1.6144 0
M  V30 16 C 1.0127 0.6159 -3.071 0
M  V30 17 C -2.1051 2.2778 0.394 0
M  V30 18 H 2.721 -4.2994 1.0746 0
M  V30 19 H 2.3174 -1.3933 -0.6141 0
M  V30 20 H -3.1009 -0.4077 0.9345 0
M  V30 21 H 1.3667 2.0445 -1.4806 0
M  V30 22 H -0.8357 2.3415 -1.2761 0
M  V30 23 H -1.7852 -1.2285 2.8951 0
M  V30 24 H -3.6379 1.7486 1.7886 0
M  V30 25 H -2.0608 2.0023 2.5051 0
M  V30 26 H 3.33 1.3451 -2.2606 0
M  V30 27 H 1.5323 1.2162 -3.8257 0
M  V30 28 H 1.2248 -0.4335 -3.3057 0
M  V30 29 H -0.0638 0.7798 -3.1796 0
M  V30 30 H -2.588 3.2188 0.1434 0
M  V30 END ATOM
M  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 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 11 16
M  V30 16 2 12 17
M  V30 17 1 8 9
M  V30 18 1 14 17
M  V30 19 1 3 18
M  V30 20 1 6 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 16 28
M  V30 30 1 16 29
M  V30 31 1 17 30
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>
5289243

>  <DATABASE_ID>
DB02566

>  <SMILES>
[H][C@@](C)(O)C1=CC(=NC2=C1C=CC[C@]2([H])O)C(O)=O

$$$$
DB03239
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 3.9229 -2.4004 -2.8009 0
M  V30 2 N 4.5879 -1.3715 -2.9757 0 CHG=1
M  V30 3 O 5.42 -1.2164 -3.8829 0 CHG=-1
M  V30 4 C 4.3856 -0.2509 -2.0509 0
M  V30 5 C 5.1088 0.9441 -2.1922 0
M  V30 6 C 3.4471 -0.4043 -1.0125 0
M  V30 7 O 6.0195 1.179 -3.1853 0
M  V30 8 C 4.871 1.9605 -1.2607 0
M  V30 9 C 3.2167 0.6473 -0.119 0
M  V30 10 N 5.605 3.2035 -1.3455 0 CHG=1
M  V30 11 C 3.9399 1.8309 -0.2249 0
M  V30 12 O 2.3394 0.5502 0.9369 0
M  V30 13 O 6.7758 3.1943 -0.9446 0
M  V30 14 O 4.9798 4.191 -1.7541 0 CHG=-1
M  V30 15 C 1.1053 0.0014 0.6754 0
M  V30 16 C 0.2702 0.4946 -0.3276 0
M  V30 17 C 0.6775 -1.037 1.5 0
M  V30 18 C -0.9836 -0.0846 -0.5313 0
M  V30 19 C -0.5768 -1.6146 1.2961 0
M  V30 20 C -1.4189 -1.1444 0.278 0
M  V30 21 C -2.7801 -1.7671 0.0614 0
M  V30 22 C -3.9457 -0.8234 0.3825 0 CFG=2
M  V30 23 N -3.9734 -0.4314 1.793 0
M  V30 24 C -5.2516 -1.5439 0.0621 0
M  V30 25 C -4.4618 0.7897 2.1876 0
M  V30 26 O -5.8913 -2.2585 0.8204 0
M  V30 27 O -5.6429 -1.3856 -1.2187 0
M  V30 28 O -4.8762 1.6381 1.4058 0
M  V30 29 C -4.4793 0.9869 3.6785 0
M  V30 30 H 2.8983 -1.3372 -0.8912 0
M  V30 31 H 6.1269 0.3931 -3.7648 0
M  V30 32 H 3.776 2.638 0.4861 0
M  V30 33 H 0.5778 1.333 -0.946 0
M  V30 34 H 1.3201 -1.4009 2.297 0
M  V30 35 H -1.623 0.3061 -1.3207 0
M  V30 36 H -0.8913 -2.4317 1.9416 0
M  V30 37 H -2.8407 -2.0995 -0.9835 0
M  V30 38 H -2.8663 -2.6815 0.6641 0
M  V30 39 H -3.9002 0.0857 -0.2282 0
M  V30 40 H -3.8061 -1.1436 2.4922 0
M  V30 41 H -6.4952 -1.8675 -1.2732 0
M  V30 42 H -5.4307 0.625 4.0773 0
M  V30 43 H -4.3687 2.0508 3.9056 0
M  V30 44 H -3.6581 0.4439 4.155 0
M  V30 END ATOM
M  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 10 13
M  V30 13 1 10 14
M  V30 14 1 12 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 21 22
M  V30 22 1 22 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 25 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 19 20
M  V30 31 1 6 30
M  V30 32 1 7 31
M  V30 33 1 11 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 21 37
M  V30 39 1 21 38
M  V30 40 1 22 39
M  V30 41 1 23 40
M  V30 42 1 27 41
M  V30 43 1 29 42
M  V30 44 1 29 43
M  V30 45 1 29 44
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>
449394

>  <DATABASE_ID>
DB03239

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

$$$$
DB03194
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 -0.6286 0.7072 -0.4714 0
M  V30 2 C -0.4751 -0.699 -0.6683 0 CFG=2
M  V30 3 C 0.6086 1.3482 -0.1114 0 CFG=2
M  V30 4 O -1.7268 -1.305 -1.0144 0
M  V30 5 C 0.0069 -1.3891 0.6228 0 CFG=1
M  V30 6 C 1.0839 0.8045 1.2485 0 CFG=2
M  V30 7 C 0.3487 2.8494 -0.0748 0
M  V30 8 C -2.2203 -0.8308 -2.2605 0
M  V30 9 O 0.2713 -2.7848 0.3969 0
M  V30 10 C 1.2852 -0.7145 1.1218 0 CFG=1
M  V30 11 O 0.1073 1.1085 2.2568 0
M  V30 12 O 1.6954 -1.2962 2.3636 0
M  V30 13 H 0.2343 -0.8904 -1.4846 0
M  V30 14 H 1.3551 1.1418 -0.8888 0
M  V30 15 H -0.7687 -1.3469 1.3974 0
M  V30 16 H 2.0194 1.2798 1.5619 0
M  V30 17 H 1.2462 3.3999 0.2223 0
M  V30 18 H 0.0368 3.2015 -1.0643 0
M  V30 19 H -0.4657 3.1016 0.6126 0
M  V30 20 H -3.1459 -1.3669 -2.4872 0
M  V30 21 H -2.4461 0.2383 -2.2087 0
M  V30 22 H -1.5006 -1.0275 -3.0609 0
M  V30 23 H -0.5562 -3.1409 0.0156 0
M  V30 24 H 2.1001 -0.9146 0.4146 0
M  V30 25 H -0.7761 0.9978 1.8598 0
M  V30 26 H 1.5694 -2.2593 2.2581 0
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 10 12
M  V30 12 1 6 10
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
7167925

>  <DATABASE_ID>
DB03194

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

$$$$
DB02628
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 1.8954 -3.0023 -0.3946 0
M  V30 2 C 1.8645 -1.9903 0.3027 0
M  V30 3 N 2.5401 -0.8362 -0.028 0
M  V30 4 C 0.994 -1.8645 1.5714 0 CFG=1
M  V30 5 C 3.4207 -0.7482 -1.1839 0 CFG=1
M  V30 6 N -0.4103 -1.6655 1.2008 0
M  V30 7 C 1.0043 -3.1725 2.3738 0
M  V30 8 C 3.6661 0.7005 -1.5895 0
M  V30 9 C 4.7242 -1.5116 -0.8891 0
M  V30 10 C -0.8304 -0.4781 0.6453 0
M  V30 11 C -1.2408 -2.7506 1.6965 0
M  V30 12 C -0.4332 -3.3276 2.8469 0
M  V30 13 C 4.9483 1.1569 -1.9576 0
M  V30 14 C 2.5847 1.5974 -1.6761 0
M  V30 15 C 5.781 -1.2253 -1.9449 0
M  V30 16 O -0.0498 0.4753 0.5248 0
M  V30 17 C -2.2902 -0.3669 0.1334 0 CFG=1
M  V30 18 C 5.1289 2.4978 -2.336 0
M  V30 19 C 6.1543 0.2518 -1.9183 0
M  V30 20 C 2.7743 2.9236 -2.0655 0
M  V30 21 N -2.7467 0.9577 0.5581 0
M  V30 22 C -2.4287 -0.5824 -1.4065 0
M  V30 23 C 4.048 3.3756 -2.3891 0
M  V30 24 C -3.486 1.1384 1.7055 0
M  V30 25 C -3.9085 -0.4063 -1.8136 0
M  V30 26 C -1.5805 0.4016 -2.2329 0
M  V30 27 C -2.007 -2.0171 -1.7817 0
M  V30 28 O -3.8876 0.2045 2.3979 0
M  V30 29 C -3.7542 2.6172 2.0555 0 CFG=1
M  V30 30 N -5.0257 2.7601 2.7949 0
M  V30 31 C -2.6092 3.1236 2.9283 0
M  V30 32 C -6.1801 2.5841 1.921 0
M  V30 33 H 2.3065 0.0167 0.4705 0
M  V30 34 H 1.3215 -1.02 2.1888 0
M  V30 35 H 2.9177 -1.2379 -2.0288 0
M  V30 36 H 1.2818 -4.0373 1.7605 0
M  V30 37 H 1.7097 -3.1298 3.21 0
M  V30 38 H 5.1137 -1.2322 0.0996 0
M  V30 39 H 4.5284 -2.5897 -0.8488 0
M  V30 40 H -2.2209 -2.4088 2.0338 0
M  V30 41 H -1.3608 -3.4795 0.8889 0
M  V30 42 H -0.5888 -2.7284 3.7525 0
M  V30 43 H -0.6996 -4.3638 3.0723 0
M  V30 44 H 1.5767 1.2645 -1.4375 0
M  V30 45 H 6.6735 -1.8333 -1.7599 0
M  V30 46 H 5.4 -1.503 -2.9357 0
M  V30 47 H -2.9192 -1.1069 0.6317 0
M  V30 48 H 6.1196 2.8629 -2.599 0
M  V30 49 H 6.8086 0.463 -2.7726 0
M  V30 50 H 6.7199 0.4732 -1.0045 0
M  V30 51 H 1.9257 3.6005 -2.116 0
M  V30 52 H -2.2809 1.7589 0.1491 0
M  V30 53 H 4.2001 4.4088 -2.6893 0
M  V30 54 H -4.0553 -0.6236 -2.8779 0
M  V30 55 H -4.2562 0.618 -1.6402 0
M  V30 56 H -4.5573 -1.0825 -1.2454 0
M  V30 57 H -1.7494 0.2566 -3.3066 0
M  V30 58 H -0.5108 0.2556 -2.0573 0
M  V30 59 H -1.8255 1.4439 -2.0055 0
M  V30 60 H -2.588 -2.759 -1.2229 0
M  V30 61 H -2.1678 -2.2096 -2.8488 0
M  V30 62 H -0.9456 -2.1931 -1.5788 0
M  V30 63 H -3.7846 3.2165 1.1373 0
M  V30 64 H -5.047 2.0228 3.5068 0
M  V30 65 H -1.6529 3.0436 2.3996 0
M  V30 66 H -2.5191 2.541 3.8527 0
M  V30 67 H -2.7557 4.1749 3.1993 0
M  V30 68 H -7.0972 2.7028 2.5066 0
M  V30 69 H -6.1955 3.3428 1.1318 0
M  V30 70 H -6.2048 1.5908 1.4621 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 11 12
M  V30 33 1 15 19
M  V30 34 1 20 23
M  V30 35 1 3 33
M  V30 36 1 4 34
M  V30 37 1 5 35
M  V30 38 1 7 36
M  V30 39 1 7 37
M  V30 40 1 9 38
M  V30 41 1 9 39
M  V30 42 1 11 40
M  V30 43 1 11 41
M  V30 44 1 12 42
M  V30 45 1 12 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 15 46
M  V30 49 1 17 47
M  V30 50 1 18 48
M  V30 51 1 19 49
M  V30 52 1 19 50
M  V30 53 1 20 51
M  V30 54 1 21 52
M  V30 55 1 23 53
M  V30 56 1 25 54
M  V30 57 1 25 55
M  V30 58 1 25 56
M  V30 59 1 26 57
M  V30 60 1 26 58
M  V30 61 1 26 59
M  V30 62 1 27 60
M  V30 63 1 27 61
M  V30 64 1 27 62
M  V30 65 1 29 63
M  V30 66 1 30 64
M  V30 67 1 31 65
M  V30 68 1 31 66
M  V30 69 1 31 67
M  V30 70 1 32 68
M  V30 71 1 32 69
M  V30 72 1 32 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 5 17 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4369343

>  <DATABASE_ID>
DB02628

>  <SMILES>
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C

$$$$
DB02673
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.0444 2.9642 -6.9002 0
M  V30 2 C 3.6345 3.9255 -6.4452 0
M  V30 3 N 3.7581 4.3189 -5.1405 0
M  V30 4 C 4.3618 4.9101 -7.2448 0
M  V30 5 C 4.4847 5.4722 -5.0208 0
M  V30 6 C 3.1656 3.6146 -4.022 0
M  V30 7 C 4.8806 5.854 -6.3755 0
M  V30 8 C 4.5572 4.9869 -8.6095 0
M  V30 9 O 4.7665 6.0967 -4.0161 0
M  V30 10 C 1.7595 4.1382 -3.7218 0
M  V30 11 C 5.6245 6.9285 -6.8214 0
M  V30 12 C 5.3083 6.0661 -9.0862 0
M  V30 13 C 1.0302 3.3348 -2.6415 0
M  V30 14 C 5.8373 7.0283 -8.2001 0
M  V30 15 C 1.7003 3.4213 -1.268 0
M  V30 16 C 0.8571 2.8105 -0.1439 0
M  V30 17 C 0.6547 1.3005 -0.2879 0
M  V30 18 C -0.1 0.7252 0.9127 0
M  V30 19 C -0.3039 -0.7787 0.7594 0
M  V30 20 N -1.0471 -1.3084 1.949 0 CHG=1
M  V30 21 C -2.342 -1.3858 1.9302 0
M  V30 22 C -0.236 -1.6458 3.1761 0
M  V30 23 C -3.1232 -1.9798 3.0212 0
M  V30 24 C -0.1701 -3.1473 3.4918 0
M  V30 25 C -2.6509 -3.1171 3.6571 0
M  V30 26 C -4.2714 -1.3492 3.4988 0
M  V30 27 C -1.4726 -3.9703 3.3123 0 CFG=1
M  V30 28 C -3.2213 -3.5232 4.8498 0
M  V30 29 C -4.8835 -1.8201 4.6761 0
M  V30 30 C -1.5085 -4.5514 1.9083 0
M  V30 31 C -1.6517 -5.066 4.4223 0 CFG=1
M  V30 32 O -2.5233 -4.5373 5.4572 0
M  V30 33 C -4.3418 -2.8996 5.3858 0
M  V30 34 C -1.5328 -5.8672 1.6462 0
M  V30 35 C -2.3004 -6.3732 3.9478 0
M  V30 36 O -4.8071 -3.3994 6.5651 0
M  V30 37 C -1.6384 -6.9234 2.697 0 CFG=1
M  V30 38 C -5.9977 -2.8304 7.0951 0
M  V30 39 O -2.4397 -7.9614 2.157 0
M  V30 40 H 3.122 2.5473 -4.2654 0
M  V30 41 H 3.8151 3.7485 -3.1508 0
M  V30 42 H 4.1444 4.241 -9.2808 0
M  V30 43 H 1.1583 4.1052 -4.6393 0
M  V30 44 H 1.811 5.1941 -3.4281 0
M  V30 45 H 6.0252 7.6624 -6.1297 0
M  V30 46 H 5.4885 6.1676 -10.1553 0
M  V30 47 H 0.9589 2.2892 -2.9617 0
M  V30 48 H 0.0042 3.7154 -2.5662 0
M  V30 49 H 6.4184 7.8591 -8.5974 0
M  V30 50 H 1.8838 4.4748 -1.0235 0
M  V30 51 H 2.6772 2.9255 -1.2926 0
M  V30 52 H -0.1171 3.3124 -0.101 0
M  V30 53 H 1.3594 3.0156 0.8096 0
M  V30 54 H 1.629 0.8059 -0.3797 0
M  V30 55 H 0.0909 1.0828 -1.2019 0
M  V30 56 H -1.0706 1.2287 1.0094 0
M  V30 57 H 0.4582 0.9409 1.8324 0
M  V30 58 H 0.6471 -1.318 0.6942 0
M  V30 59 H -0.8875 -1.0132 -0.1382 0
M  V30 60 H -2.8833 -0.9713 1.063 0
M  V30 61 H 0.7761 -1.2499 3.0362 0
M  V30 62 H -0.6739 -1.0866 4.0123 0
M  V30 63 H 0.1789 -3.227 4.5308 0
M  V30 64 H 0.633 -3.5991 2.8927 0
M  V30 65 H -4.6834 -0.4696 3.0084 0
M  V30 66 H -5.7663 -1.2972 5.036 0
M  V30 67 H -1.458 -3.8936 1.0466 0
M  V30 68 H -0.6875 -5.3066 4.8876 0
M  V30 69 H -1.5027 -6.2157 0.6149 0
M  V30 70 H -3.3762 -6.2271 3.7717 0
M  V30 71 H -2.2658 -7.119 4.7528 0
M  V30 72 H -0.6446 -7.3303 2.9118 0
M  V30 73 H -5.8485 -1.7766 7.3523 0
M  V30 74 H -6.2444 -3.3671 8.0161 0
M  V30 75 H -6.8364 -2.9527 6.402 0
M  V30 76 H -2.5305 -8.6531 2.8354 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 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 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 2 28 33
M  V30 33 2 30 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 5 7
M  V30 40 1 12 14
M  V30 41 1 25 27
M  V30 42 1 29 33
M  V30 43 1 31 32
M  V30 44 1 35 37
M  V30 45 1 6 40
M  V30 46 1 6 41
M  V30 47 1 8 42
M  V30 48 1 10 43
M  V30 49 1 10 44
M  V30 50 1 11 45
M  V30 51 1 12 46
M  V30 52 1 13 47
M  V30 53 1 13 48
M  V30 54 1 14 49
M  V30 55 1 15 50
M  V30 56 1 15 51
M  V30 57 1 16 52
M  V30 58 1 16 53
M  V30 59 1 17 54
M  V30 60 1 17 55
M  V30 61 1 18 56
M  V30 62 1 18 57
M  V30 63 1 19 58
M  V30 64 1 19 59
M  V30 65 1 21 60
M  V30 66 1 22 61
M  V30 67 1 22 62
M  V30 68 1 24 63
M  V30 69 1 24 64
M  V30 70 1 26 65
M  V30 71 1 29 66
M  V30 72 1 30 67
M  V30 73 1 31 68
M  V30 74 1 34 69
M  V30 75 1 35 70
M  V30 76 1 35 71
M  V30 77 1 37 72
M  V30 78 1 38 73
M  V30 79 1 38 74
M  V30 80 1 38 75
M  V30 81 1 39 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 27 31 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288394

>  <DATABASE_ID>
DB02673

>  <SMILES>
COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=C(C=CC=C4)C3=O)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24

$$$$
DB02636
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 -1.0583 0.8955 -3.6672 0
M  V30 2 N -0.2097 0.102 -3.2366 0 CHG=1
M  V30 3 O 0.5648 -0.5714 -3.93 0 CHG=-1
M  V30 4 C -0.0492 0.0286 -1.7863 0
M  V30 5 C -1.1579 -0.153 -0.9062 0
M  V30 6 C 1.2479 0.3134 -1.3449 0
M  V30 7 C -0.8946 0.1042 0.4822 0
M  V30 8 C -2.5019 -0.5591 -1.2846 0
M  V30 9 C 1.5289 0.468 0.0099 0
M  V30 10 C 0.4638 0.3956 0.9453 0
M  V30 11 C -2.0256 0.0547 1.3342 0
M  V30 12 C -2.8066 -1.1356 -2.6106 0
M  V30 13 C -3.5689 -0.593 -0.3818 0
M  V30 14 C 2.8524 0.7244 0.44 0
M  V30 15 C 0.8326 0.6178 2.3044 0
M  V30 16 O -2.0387 0.3143 2.6797 0
M  V30 17 C -3.2998 -0.2632 0.913 0
M  V30 18 O -2.1334 -1.9732 -3.1772 0
M  V30 19 O -3.9269 -0.619 -3.1382 0
M  V30 20 O 3.897 0.7888 -0.4576 0
M  V30 21 C 3.1388 0.9799 1.7763 0
M  V30 22 C 2.1375 0.9132 2.7165 0
M  V30 23 C -3.4214 0.1345 3.0261 0
M  V30 24 O -4.2274 -0.2524 1.9063 0
M  V30 25 C 4.4919 -0.5063 -0.6047 0
M  V30 26 O 4.3993 1.3071 2.1811 0
M  V30 27 H 2.0437 0.4462 -2.0792 0
M  V30 28 H -4.5673 -0.8979 -0.6786 0
M  V30 29 H 0.098 0.5732 3.1017 0
M  V30 30 H -3.9807 -1.008 -4.0369 0
M  V30 31 H 2.3549 1.0953 3.765 0
M  V30 32 H -3.8082 1.0752 3.4345 0
M  V30 33 H -3.4929 -0.6392 3.7987 0
M  V30 34 H 4.933 -0.8478 0.3378 0
M  V30 35 H 5.2945 -0.4207 -1.343 0
M  V30 36 H 3.7687 -1.2415 -0.9732 0
M  V30 37 H 4.9087 1.4667 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 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 11 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 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 9 10
M  V30 27 2 13 17
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 6 27
M  V30 31 1 13 28
M  V30 32 1 15 29
M  V30 33 1 19 30
M  V30 34 1 22 31
M  V30 35 1 23 32
M  V30 36 1 23 33
M  V30 37 1 25 34
M  V30 38 1 25 35
M  V30 39 1 25 36
M  V30 40 1 26 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1941

>  <DATABASE_ID>
DB02636

>  <SMILES>
COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O

$$$$
DB02755
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 P 1.8555 2.8247 -5.8174 0
M  V30 2 O 3.1075 3.2697 -6.4893 0
M  V30 3 O 1.9996 2.2103 -4.351 0
M  V30 4 O 0.7886 3.9992 -5.6485 0
M  V30 5 O 1.0261 1.7405 -6.6394 0
M  V30 6 C 2.8898 2.8669 -3.4575 0
M  V30 7 C 2.7552 2.243 -2.0646 0 CFG=1
M  V30 8 O 3.2064 0.8765 -2.1305 0
M  V30 9 C 3.5713 3.0277 -1.0316 0 CFG=1
M  V30 10 C 3.0585 0.1635 -0.8992 0 CFG=2
M  V30 11 O 3.0701 4.3586 -0.884 0
M  V30 12 C 3.5207 2.3149 0.325 0 CFG=1
M  V30 13 O 1.695 0.0799 -0.4748 0
M  V30 14 C 3.9169 0.8427 0.188 0 CFG=2
M  V30 15 O 4.4153 2.995 1.222 0
M  V30 16 C 0.8614 -0.7112 -1.3497 0 CFG=2
M  V30 17 O 5.3229 0.797 -0.1339 0
M  V30 18 C -0.6031 -0.4071 -0.9799 0 CFG=2
M  V30 19 C 1.1153 -2.225 -1.2286 0 CFG=2
M  V30 20 O -0.8106 1.0147 -0.9282 0
M  V30 21 C -0.9809 -1.0529 0.3731 0 CFG=2
M  V30 22 O 0.3703 -2.9062 -2.2531 0
M  V30 23 C 0.6873 -2.7763 0.1448 0 CFG=2
M  V30 24 O -0.6895 -2.4526 0.395 0
M  V30 25 O -2.3962 -0.9113 0.5452 0
M  V30 26 C 1.5988 -2.3925 1.3205 0
M  V30 27 C -2.8226 -0.8771 1.9213 0 CFG=2
M  V30 28 O 2.9622 -2.6732 1.0369 0
M  V30 29 C -2.655 -2.2236 2.6451 0 CFG=2
M  V30 30 C -4.3041 -0.4858 1.933 0 CFG=2
M  V30 31 O -2.996 -3.3042 1.7557 0
M  V30 32 C -3.5595 -2.3091 3.8952 0 CFG=2
M  V30 33 O -4.4952 0.734 1.2085 0
M  V30 34 C -4.7786 -0.308 3.3846 0 CFG=2
M  V30 35 O -3.9733 -1.0271 4.3428 0
M  V30 36 O -2.8245 -2.9135 4.9516 0
M  V30 37 C -6.2532 -0.6949 3.5567 0
M  V30 38 O -6.656 -0.4972 4.9133 0
M  V30 39 H 1.2116 4.8429 -5.4104 0
M  V30 40 H 0.9989 1.9612 -7.5859 0
M  V30 41 H 3.9091 2.7383 -3.8371 0
M  V30 42 H 2.6446 3.9337 -3.4364 0
M  V30 43 H 1.6903 2.2528 -1.8025 0
M  V30 44 H 4.6149 3.1158 -1.3588 0
M  V30 45 H 3.4676 -0.8363 -1.0672 0
M  V30 46 H 3.4823 4.7034 -0.0645 0
M  V30 47 H 2.5168 2.4075 0.7558 0
M  V30 48 H 3.7952 0.3415 1.1542 0
M  V30 49 H 5.2792 2.5408 1.1269 0
M  V30 50 H 1.0159 -0.3739 -2.3822 0
M  V30 51 H 5.4011 0.6344 -1.0944 0
M  V30 52 H -1.2693 -0.7956 -1.7592 0
M  V30 53 H 2.1649 -2.465 -1.4133 0
M  V30 54 H -0.0219 1.3933 -0.4982 0
M  V30 55 H -0.4697 -0.5329 1.1913 0
M  V30 56 H -0.525 -3.0948 -1.9137 0
M  V30 57 H 0.715 -3.871 0.0675 0
M  V30 58 H 1.5239 -1.3337 1.5771 0
M  V30 59 H 1.3001 -2.9375 2.2235 0
M  V30 60 H -2.2562 -0.0886 2.4353 0
M  V30 61 H 3.103 -3.6277 1.1785 0
M  V30 62 H -1.6041 -2.3732 2.9178 0
M  V30 63 H -4.8937 -1.2493 1.4109 0
M  V30 64 H -2.4069 -3.1934 0.9804 0
M  V30 65 H -4.4339 -2.9423 3.7036 0
M  V30 66 H -3.9637 0.6458 0.3905 0
M  V30 67 H -4.6845 0.7457 3.676 0
M  V30 68 H -3.4881 -3.1835 5.6073 0
M  V30 69 H -6.9006 -0.0913 2.9137 0
M  V30 70 H -6.4181 -1.7511 3.324 0
M  V30 71 H -5.8719 -0.6802 5.4654 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 37 38
M  V30 38 1 12 14
M  V30 39 1 23 24
M  V30 40 1 34 35
M  V30 41 1 4 39
M  V30 42 1 5 40
M  V30 43 1 6 41
M  V30 44 1 6 42
M  V30 45 1 7 43
M  V30 46 1 9 44
M  V30 47 1 10 45
M  V30 48 1 11 46
M  V30 49 1 12 47
M  V30 50 1 14 48
M  V30 51 1 15 49
M  V30 52 1 16 50
M  V30 53 1 17 51
M  V30 54 1 18 52
M  V30 55 1 19 53
M  V30 56 1 20 54
M  V30 57 1 21 55
M  V30 58 1 22 56
M  V30 59 1 23 57
M  V30 60 1 26 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 32 65
M  V30 68 1 33 66
M  V30 69 1 34 67
M  V30 70 1 36 68
M  V30 71 1 37 69
M  V30 72 1 37 70
M  V30 73 1 38 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(15 7 9 10 12 14 16 18 19 21 23 27 29 30 32 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444727

>  <DATABASE_ID>
DB02755

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

$$$$
DB02730
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.177 -0.7252 0.6446 0
M  V30 2 C -0.3496 -0.4134 0.6562 0 CFG=1
M  V30 3 C -2.6699 0.1151 -0.8882 0
M  V30 4 C 0.335 -1.2107 -0.4676 0 CFG=2
M  V30 5 C 0.1021 1.0651 0.6257 0 CFG=2
M  V30 6 O 0.0787 -2.6209 -0.347 0
M  V30 7 C 1.8538 -1.0128 -0.4216 0 CFG=1
M  V30 8 O 1.5391 1.1367 0.6757 0
M  V30 9 C -0.4152 1.8859 1.8205 0
M  V30 10 O 2.4441 -1.6441 -1.5689 0
M  V30 11 C 2.1847 0.4836 -0.411 0 CFG=2
M  V30 12 O -1.812 2.1422 1.7603 0
M  V30 13 O 1.8206 1.0725 -1.6544 0
M  V30 14 H -0.0138 -0.8509 1.606 0
M  V30 15 H -2.4419 1.182 -0.8451 0
M  V30 16 H -2.1877 -0.3367 -1.757 0
M  V30 17 H -3.7515 0.0073 -1.0096 0
M  V30 18 H -0.0346 -0.9139 -1.4555 0
M  V30 19 H -0.2393 1.5482 -0.2973 0
M  V30 20 H -0.8795 -2.7134 -0.1737 0
M  V30 21 H 2.2635 -1.497 0.4731 0
M  V30 22 H -0.1844 1.389 2.7698 0
M  V30 23 H 0.0943 2.8556 1.8491 0
M  V30 24 H 2.0732 -2.5508 -1.5717 0
M  V30 25 H 3.2647 0.6225 -0.297 0
M  V30 26 H -2.2706 1.2835 1.8316 0
M  V30 27 H 2.1887 0.4643 -2.3259 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 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 1 11 13
M  V30 13 1 8 11
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 3 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 9 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 4 5 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288724

>  <DATABASE_ID>
DB02730

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

$$$$
DB03343
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2712 2.2255 -0.3971 0
M  V30 2 C -0.7553 1.1235 -0.7891 0
M  V30 3 O -0.3311 0.805 -1.9403 0 CHG=-1
M  V30 4 C -0.7595 0.0011 0.3021 0 CFG=2
M  V30 5 O -1.4729 0.505 1.4725 0
M  V30 6 C 0.6056 -0.4488 0.7403 0
M  V30 7 C 1.5305 -1.1441 0.0353 0
M  V30 8 O 1.2051 -1.3596 -1.3096 0
M  V30 9 O 2.6113 -1.5845 0.5141 0 CHG=-1
M  V30 10 H -1.3416 -0.851 -0.0646 0
M  V30 11 H -1.6167 1.4446 1.2033 0
M  V30 12 H 0.8347 -0.2502 1.7843 0
M  V30 13 H 0.7326 -0.5572 -1.6335 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 8 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>
5289457

>  <DATABASE_ID>
DB03343

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

$$$$
DB03096
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 -1.3992 -1.3214 2.0994 0
M  V30 2 C -0.4624 -1.9067 1.1865 0
M  V30 3 C -2.1348 -0.2805 1.4428 0
M  V30 4 C 0.5184 -0.8544 0.6419 0
M  V30 5 C -1.1933 0.8098 0.9086 0
M  V30 6 N -0.1959 0.252 -0.0327 0
M  V30 7 C 0.7321 1.3188 -0.474 0
M  V30 8 C 1.6167 0.902 -1.6706 0
M  V30 9 N 0.8094 0.3716 -2.7719 0
M  V30 10 H 0.0897 -2.6796 1.7307 0
M  V30 11 H -1.0087 -2.3991 0.3728 0
M  V30 12 H -2.8226 0.1512 2.177 0
M  V30 13 H -2.7384 -0.7157 0.6371 0
M  V30 14 H 1.1988 -1.3532 -0.0556 0
M  V30 15 H 1.1139 -0.4606 1.476 0
M  V30 16 H -0.6812 1.2837 1.7565 0
M  V30 17 H -1.7951 1.5749 0.4046 0
M  V30 18 H 1.3685 1.6573 0.3533 0
M  V30 19 H 0.1427 2.1875 -0.7975 0
M  V30 20 H 2.3388 0.1423 -1.3531 0
M  V30 21 H 2.1881 1.7655 -2.0265 0
M  V30 22 H 1.3718 -0.2624 -3.3344 0
M  V30 23 H 0.0614 -0.1881 -2.3522 0
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 5 6
M  V30 10 1 2 10
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 9 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
408285

>  <DATABASE_ID>
DB03096

>  <SMILES>
NCCN1CCOCC1

$$$$
DB02659
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2765 -5.6743 4.0734 0
M  V30 2 C -1.6395 -4.6854 4.6877 0
M  V30 3 O -1.4038 -4.5649 6.0071 0
M  V30 4 C -2.3415 -3.4903 4.11 0
M  V30 5 C -1.338 -2.3795 3.8006 0
M  V30 6 C -1.9633 -1.2006 3.0236 0 CFG=2
M  V30 7 C -0.9497 -0.2186 2.3733 0 CFG=2
M  V30 8 C -2.8957 -0.4097 3.9596 0
M  V30 9 C -0.4375 -0.544 0.9351 0 CFG=1
M  V30 10 C 0.3496 0.0756 3.1626 0
M  V30 11 C -1.4674 -0.3709 -0.2025 0 CFG=1
M  V30 12 C 0.6143 0.5858 0.8046 0 CFG=1
M  V30 13 C 0.1718 -1.9641 0.85 0
M  V30 14 C 1.3931 0.5151 2.1168 0
M  V30 15 O -2.1768 0.8601 -0.0572 0
M  V30 16 C -0.7837 -0.3679 -1.5855 0
M  V30 17 C 1.3952 0.5374 -0.5177 0 CFG=1
M  V30 18 C 0.3889 0.6497 -1.7136 0 CFG=1
M  V30 19 C 2.5089 1.6039 -0.5901 0 CFG=2
M  V30 20 C 1.1286 0.5942 -3.106 0 CFG=2
M  V30 21 O 2.0609 2.9094 -0.238 0
M  V30 22 C 3.1864 1.656 -1.9618 0
M  V30 23 C 2.219 1.7161 -3.1608 0 CFG=2
M  V30 24 C 0.1565 0.783 -4.3087 0
M  V30 25 C 1.8063 -0.7852 -3.3258 0
M  V30 26 C 1.6238 3.1303 -3.3275 0
M  V30 27 C -0.4335 2.1825 -4.4185 0
M  V30 28 C 0.6727 3.2246 -4.5168 0 CFG=1
M  V30 29 O 0.095 4.5243 -4.5749 0
M  V30 30 H -0.9375 -5.3937 6.244 0
M  V30 31 H -3.1145 -3.1666 4.8144 0
M  V30 32 H -2.8579 -3.8156 3.1997 0
M  V30 33 H -0.9038 -2.0217 4.7431 0
M  V30 34 H -0.5112 -2.8194 3.238 0
M  V30 35 H -2.5928 -1.606 2.2215 0
M  V30 36 H -1.4698 0.7487 2.3 0
M  V30 37 H -3.3884 0.4071 3.4208 0
M  V30 38 H -3.6895 -1.0425 4.3669 0
M  V30 39 H -2.3404 0.0238 4.7982 0
M  V30 40 H 0.1775 0.8652 3.9024 0
M  V30 41 H 0.7352 -0.7946 3.7005 0
M  V30 42 H -2.2117 -1.1746 -0.162 0
M  V30 43 H 0.083 1.5497 0.828 0
M  V30 44 H 0.9156 -2.1503 1.63 0
M  V30 45 H 0.6745 -2.156 -0.1012 0
M  V30 46 H -0.6107 -2.7249 0.9433 0
M  V30 47 H 2.2078 -0.2153 2.0614 0
M  V30 48 H 1.8343 1.4816 2.3812 0
M  V30 49 H -2.902 0.8571 -0.7058 0
M  V30 50 H -0.4365 -1.379 -1.8152 0
M  V30 51 H -1.5479 -0.1207 -2.3309 0
M  V30 52 H 1.9001 -0.4321 -0.5769 0
M  V30 53 H -0.0813 1.6385 -1.6341 0
M  V30 54 H 3.2801 1.3534 0.1478 0
M  V30 55 H 1.0952 2.9548 -0.324 0
M  V30 56 H 3.8648 2.5176 -2.0044 0
M  V30 57 H 3.8175 0.7652 -2.0689 0
M  V30 58 H 2.83 1.5443 -4.0596 0
M  V30 59 H 0.7008 0.5794 -5.242 0
M  V30 60 H -0.6528 0.0458 -4.2833 0
M  V30 61 H 2.4987 -1.0568 -2.526 0
M  V30 62 H 2.3842 -0.7894 -4.2579 0
M  V30 63 H 1.0673 -1.5884 -3.4102 0
M  V30 64 H 2.4309 3.8628 -3.4573 0
M  V30 65 H 1.0882 3.4518 -2.4299 0
M  V30 66 H -1.0749 2.2472 -5.306 0
M  V30 67 H -1.0912 2.3979 -3.568 0
M  V30 68 H 1.2338 3.0799 -5.4472 0
M  V30 69 H -0.3417 4.6999 -3.724 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 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 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 12 14
M  V30 30 1 17 18
M  V30 31 1 22 23
M  V30 32 1 27 28
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 5 34
M  V30 38 1 6 35
M  V30 39 1 7 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 8 39
M  V30 43 1 10 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 12 43
M  V30 47 1 13 44
M  V30 48 1 13 45
M  V30 49 1 13 46
M  V30 50 1 14 47
M  V30 51 1 14 48
M  V30 52 1 15 49
M  V30 53 1 16 50
M  V30 54 1 16 51
M  V30 55 1 17 52
M  V30 56 1 18 53
M  V30 57 1 19 54
M  V30 58 1 21 55
M  V30 59 1 22 56
M  V30 60 1 22 57
M  V30 61 1 23 58
M  V30 62 1 24 59
M  V30 63 1 24 60
M  V30 64 1 25 61
M  V30 65 1 25 62
M  V30 66 1 25 63
M  V30 67 1 26 64
M  V30 68 1 26 65
M  V30 69 1 27 66
M  V30 70 1 27 67
M  V30 71 1 28 68
M  V30 72 1 29 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 6 7 9 11 12 17 18 19 20 23 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
221493

>  <DATABASE_ID>
DB02659

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

$$$$
DB03322
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 0.7067 -1.021 -0.6282 0
M  V30 2 C 0.3159 -1.0797 -1.9447 0
M  V30 3 C 2.0983 -0.8129 -0.3605 0
M  V30 4 C -1.0779 -0.9725 -2.1882 0
M  V30 5 C 1.2033 -1.2581 -3.0112 0
M  V30 6 C 2.2694 -0.5652 1.1446 0 CFG=2
M  V30 7 C -1.5502 -1.0342 -3.5222 0
M  V30 8 C -2.028 -0.8005 -1.1566 0
M  V30 9 C 0.7271 -1.3172 -4.3196 0
M  V30 10 O 1.8351 -1.7301 1.8703 0
M  V30 11 C 1.4566 0.657 1.6245 0
M  V30 12 C -0.6379 -1.2042 -4.5729 0
M  V30 13 C -2.9267 -0.9254 -3.7826 0
M  V30 14 C -3.3932 -0.6941 -1.4306 0
M  V30 15 N 1.7323 0.9072 3.0459 0
M  V30 16 C -3.842 -0.7565 -2.7438 0
M  V30 17 C 0.83 1.8532 3.7112 0
M  V30 18 C -0.5653 1.2683 3.9407 0
M  V30 19 C 0.7509 3.208 3.0063 0
M  V30 20 H 2.6516 -1.7184 -0.6352 0
M  V30 21 H 2.4748 0.0521 -0.9191 0
M  V30 22 H 2.2716 -1.3663 -2.8572 0
M  V30 23 H 3.3333 -0.4217 1.3653 0
M  V30 24 H -1.703 -0.7476 -0.1196 0
M  V30 25 H 1.4211 -1.4566 -5.1447 0
M  V30 26 H 0.959 -1.9618 1.5074 0
M  V30 27 H 0.3906 0.4534 1.4807 0
M  V30 28 H 1.7336 1.5333 1.029 0
M  V30 29 H -0.9866 -1.2545 -5.6023 0
M  V30 30 H -3.2986 -0.9722 -4.804 0
M  V30 31 H -4.1015 -0.5628 -0.6168 0
M  V30 32 H 1.7138 0.0064 3.5333 0
M  V30 33 H -4.9035 -0.6744 -2.9619 0
M  V30 34 H 1.2651 2.0356 4.702 0
M  V30 35 H -0.5071 0.3017 4.4531 0
M  V30 36 H -1.1134 1.126 3.004 0
M  V30 37 H -1.16 1.9387 4.5713 0
M  V30 38 H 0.2432 3.1386 2.0383 0
M  V30 39 H 1.7511 3.6234 2.8415 0
M  V30 40 H 0.1935 3.9249 3.6195 0
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>
21138

>  <DATABASE_ID>
DB03322

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

$$$$
DB02669
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.5442 -2.1737 1.5293 0
M  V30 2 C 2.4779 -1.0007 0.5997 0 CFG=2
M  V30 3 C 1.7749 -1.7786 -0.5157 0
M  V30 4 C 3.283 0.1703 0.0186 0
M  V30 5 O 2.1531 -1.7778 -1.6862 0
M  V30 6 N 0.6614 -2.4722 -0.0888 0
M  V30 7 C 3.4869 1.29 1.0142 0
M  V30 8 C -0.2843 -3.1118 -0.9911 0
M  V30 9 C 2.5177 2.2953 1.1478 0
M  V30 10 C 4.6255 1.3302 1.828 0
M  V30 11 C -1.6418 -2.4633 -0.6993 0
M  V30 12 C 2.6869 3.3215 2.0778 0
M  V30 13 C 4.7919 2.357 2.7585 0
M  V30 14 O -2.2887 -2.837 0.2826 0
M  V30 15 N -2.008 -1.3606 -1.4441 0
M  V30 16 C 3.8234 3.3516 2.8835 0
M  V30 17 C -3.1214 -0.5001 -1.0446 0 CFG=1
M  V30 18 C -1.5763 -1.072 -2.8153 0 CFG=2
M  V30 19 C -2.958 0.1409 0.3206 0
M  V30 20 C -3.2135 0.5506 -2.1613 0
M  V30 21 C -0.2107 -0.3918 -2.8532 0
M  V30 22 C -2.67 -0.1756 -3.3861 0
M  V30 23 C -1.7949 0.8403 0.6816 0
M  V30 24 C -3.9929 0.0401 1.2635 0
M  V30 25 O 0.1718 0.5273 -2.147 0
M  V30 26 O 0.6163 -1.002 -3.7282 0
M  V30 27 C -1.6694 1.4191 1.9462 0
M  V30 28 C -3.8674 0.6199 2.528 0
M  V30 29 C -2.7063 1.3093 2.8687 0
M  V30 30 H 2.6015 -3.1018 1.7474 0
M  V30 31 H 1.7099 -0.6312 1.2902 0
M  V30 32 H 4.251 -0.1612 -0.3797 0
M  V30 33 H 2.7575 0.5974 -0.8465 0
M  V30 34 H 0.3837 -2.4253 0.8869 0
M  V30 35 H -0.3386 -4.1721 -0.727 0
M  V30 36 H 0.0224 -3.0261 -2.032 0
M  V30 37 H 1.6276 2.288 0.5214 0
M  V30 38 H 5.3898 0.5605 1.7448 0
M  V30 39 H 1.9338 4.0994 2.1714 0
M  V30 40 H 5.6785 2.38 3.3865 0
M  V30 41 H 3.9562 4.151 3.6074 0
M  V30 42 H -4.0185 -1.1333 -1.0603 0
M  V30 43 H -1.5198 -2.0143 -3.372 0
M  V30 44 H -2.5877 1.4277 -1.9562 0
M  V30 45 H -4.2378 0.9085 -2.307 0
M  V30 46 H -2.3153 0.5164 -4.1557 0
M  V30 47 H -3.4657 -0.7925 -3.8213 0
M  V30 48 H -0.9729 0.9407 -0.0209 0
M  V30 49 H -4.9025 -0.5065 1.0249 0
M  V30 50 H 1.5207 -0.8352 -3.3669 0
M  V30 51 H -0.7616 1.9548 2.2108 0
M  V30 52 H -4.6749 0.5262 3.2494 0
M  V30 53 H -2.6085 1.7569 3.854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 27 29
M  V30 29 1 13 16
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 32 1 1 30
M  V30 33 1 2 31
M  V30 34 1 4 32
M  V30 35 1 4 33
M  V30 36 1 6 34
M  V30 37 1 8 35
M  V30 38 1 8 36
M  V30 39 1 9 37
M  V30 40 1 10 38
M  V30 41 1 12 39
M  V30 42 1 13 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 20 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 23 48
M  V30 51 1 24 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 28 52
M  V30 55 1 29 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448087

>  <DATABASE_ID>
DB02669

>  <SMILES>
[H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O

$$$$
DB02877
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 8.8306 -0.0792 -0.8724 0
M  V30 2 C 7.9892 -0.9499 -0.7482 0
M  V30 3 O 8.324 -2.252 -0.7762 0
M  V30 4 C 6.535 -0.7324 -0.5559 0
M  V30 5 C 6.0619 0.5846 -0.5057 0
M  V30 6 C 5.6349 -1.7969 -0.4243 0
M  V30 7 C 4.6987 0.8349 -0.3267 0
M  V30 8 C 4.2714 -1.5437 -0.2451 0
M  V30 9 C 3.798 -0.2283 -0.1995 0
M  V30 10 C 2.3681 0.0221 -0.006 0
M  V30 11 C 1.5283 0.4817 -0.9549 0
M  V30 12 C 0.1085 0.7093 -0.6027 0
M  V30 13 C 1.9121 0.7961 -2.3765 0
M  V30 14 C -0.6669 -0.3113 -0.0354 0
M  V30 15 C -0.4961 1.9384 -0.8476 0
M  V30 16 C -2.0307 -0.1335 0.2997 0
M  V30 17 C -1.8338 2.1466 -0.5064 0
M  V30 18 C -2.6177 1.1359 0.0893 0
M  V30 19 C -2.8075 -1.3076 0.912 0
M  V30 20 C -4.0797 1.4363 0.4469 0
M  V30 21 C -4.3305 -1.0488 0.9064 0
M  V30 22 C -2.3168 -1.5228 2.361 0
M  V30 23 C -2.5852 -2.6201 0.1233 0
M  V30 24 C -4.6714 0.3547 1.3776 0
M  V30 25 C -4.2247 2.7831 1.1949 0
M  V30 26 C -4.9026 1.5152 -0.8579 0
M  V30 27 H 9.2953 -2.2401 -0.9065 0
M  V30 28 H 6.7519 1.4203 -0.6046 0
M  V30 29 H 5.9825 -2.8263 -0.4604 0
M  V30 30 H 4.3441 1.8626 -0.2861 0
M  V30 31 H 3.5817 -2.3792 -0.1473 0
M  V30 32 H 2.0135 -0.1822 1.0027 0
M  V30 33 H 1.1615 0.407 -3.0739 0
M  V30 34 H 2.8657 0.3438 -2.6646 0
M  V30 35 H 1.9964 1.8775 -2.5257 0
M  V30 36 H -0.1919 -1.2733 0.1442 0
M  V30 37 H 0.0663 2.7562 -1.2901 0
M  V30 38 H -2.2599 3.1242 -0.7201 0
M  V30 39 H -4.7394 -1.2015 -0.1002 0
M  V30 40 H -4.8406 -1.7786 1.5485 0
M  V30 41 H -2.4033 -0.6116 2.963 0
M  V30 42 H -2.8921 -2.3108 2.8602 0
M  V30 43 H -1.2628 -1.8233 2.389 0
M  V30 44 H -3.2286 -3.421 0.507 0
M  V30 45 H -1.5552 -2.9843 0.1948 0
M  V30 46 H -2.8157 -2.4866 -0.9402 0
M  V30 47 H -5.7625 0.4611 1.4353 0
M  V30 48 H -4.3044 0.4914 2.4026 0
M  V30 49 H -3.9734 3.6426 0.5647 0
M  V30 50 H -3.5741 2.8185 2.0768 0
M  V30 51 H -5.2566 2.9334 1.5345 0
M  V30 52 H -4.8023 0.6068 -1.4618 0
M  V30 53 H -4.5796 2.3526 -1.4875 0
M  V30 54 H -5.9678 1.6613 -0.6452 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 8 9
M  V30 27 1 17 18
M  V30 28 1 21 24
M  V30 29 1 3 27
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 10 32
M  V30 35 1 13 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 17 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>
5289501

>  <DATABASE_ID>
DB02877

>  <SMILES>
C\C(=C/C1=CC=C(C=C1)C(O)=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C

$$$$
DB03387
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 -2.3976 1.4689 1.701 0
M  V30 2 C -2.3598 0.3158 1.3116 0
M  V30 3 O -3.0279 -0.6768 1.9119 0
M  V30 4 C -1.5521 -0.1545 0.0883 0
M  V30 5 O -2.1058 -0.8088 -0.7878 0
M  V30 6 N -0.233 0.2478 0.0703 0
M  V30 7 O 0.3381 0.782 1.2417 0
M  V30 8 C 0.7432 -0.1958 -0.9266 0
M  V30 9 C 1.7057 0.9258 -1.3103 0
M  V30 10 C 1.4979 -1.4321 -0.4396 0
M  V30 11 H -3.5062 -0.2472 2.6489 0
M  V30 12 H 0.1077 1.7302 1.1723 0
M  V30 13 H 0.1837 -0.4841 -1.825 0
M  V30 14 H 2.3247 1.2356 -0.4613 0
M  V30 15 H 2.3748 0.6045 -2.1153 0
M  V30 16 H 1.1544 1.8063 -1.6581 0
M  V30 17 H 2.083 -1.2148 0.4606 0
M  V30 18 H 0.8015 -2.2412 -0.1936 0
M  V30 19 H 2.1839 -1.7982 -1.2104 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 3 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 1 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
73284

>  <DATABASE_ID>
DB03387

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

$$$$
DB02722
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.0585 1.9 -1.108 0
M  V30 2 C -0.8415 1.9625 -1.1828 0
M  V30 3 O -0.2578 2.9782 -1.8583 0
M  V30 4 C 0.1748 1.0242 -0.5516 0 CFG=1
M  V30 5 O 0.5819 1.6363 0.6749 0
M  V30 6 C -0.4443 -0.3593 -0.3169 0 CFG=1
M  V30 7 C 1.5621 0.8905 1.3789 0 CFG=1
M  V30 8 O -0.6808 -1.0232 -1.5734 0
M  V30 9 C 0.5689 -1.2183 0.4499 0 CFG=1
M  V30 10 O 1.8249 1.5948 2.5846 0
M  V30 11 C 1.0627 -0.5245 1.7174 0 CFG=1
M  V30 12 C -2.0427 -1.4057 -1.7456 0
M  V30 13 O -0.0106 -2.4851 0.8088 0
M  V30 14 O 2.1127 -1.3257 2.2847 0
M  V30 15 H -1.0113 3.5315 -2.1527 0
M  V30 16 H 1.0277 0.9476 -1.2391 0
M  V30 17 H -1.3703 -0.2858 0.2699 0
M  V30 18 H 2.4953 0.8472 0.8041 0
M  V30 19 H 1.424 -1.463 -0.1941 0
M  V30 20 H 2.3491 2.3687 2.3251 0
M  V30 21 H 0.2619 -0.4767 2.4656 0
M  V30 22 H -2.3519 -2.0918 -0.9515 0
M  V30 23 H -2.133 -1.9209 -2.7054 0
M  V30 24 H -2.6939 -0.5284 -1.7602 0
M  V30 25 H -0.2769 -2.9004 -0.0334 0
M  V30 26 H 1.7143 -2.2087 2.4134 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 9 11
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446874

>  <DATABASE_ID>
DB02722

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

$$$$
DB02945
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3846 -1.5892 1.4302 0
M  V30 2 C -1.3017 -1.8677 0.9352 0
M  V30 3 O -0.7715 -3.098 1.0987 0
M  V30 4 C -0.425 -0.9436 0.1043 0 CFG=2
M  V30 5 O 0.8093 -0.7076 0.7907 0
M  V30 6 C -1.1635 0.3754 -0.1815 0 CFG=1
M  V30 7 C 1.7082 0.1195 0.0587 0 CFG=1
M  V30 8 O -1.4836 1.0621 1.0444 0
M  V30 9 C -0.2547 1.294 -1.0147 0 CFG=1
M  V30 10 O 2.0984 -0.5592 -1.1303 0
M  V30 11 C 1.0961 1.492 -0.2982 0 CFG=1
M  V30 12 O -0.0904 0.7544 -2.3315 0
M  V30 13 O 0.9415 2.291 0.8814 0
M  V30 14 H -1.405 -3.5689 1.6791 0
M  V30 15 H -0.2314 -1.4724 -0.8376 0
M  V30 16 H -2.0995 0.1819 -0.7187 0
M  V30 17 H 2.5957 0.2717 0.6828 0
M  V30 18 H -2.1568 0.513 1.5012 0
M  V30 19 H -0.7433 2.2701 -1.1191 0
M  V30 20 H 2.76 -1.2117 -0.8363 0
M  V30 21 H 1.7835 2.0216 -0.9678 0
M  V30 22 H 0.7326 0.2212 -2.343 0
M  V30 23 H 0.1197 1.9841 1.3253 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 9 11
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446102

>  <DATABASE_ID>
DB02945

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

$$$$
DB02918
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 -1.6074 -4.3445 -0.4016 0
M  V30 2 C -2.6332 -3.5565 0.013 0
M  V30 3 F -3.6183 -4.3976 0.4233 0
M  V30 4 O -2.2113 -2.8172 1.1517 0
M  V30 5 C -1.2666 -1.8865 0.8033 0
M  V30 6 C -1.6034 -0.7027 0.1266 0
M  V30 7 C 0.0413 -2.1259 1.2257 0
M  V30 8 O -2.9226 -0.5577 -0.2134 0
M  V30 9 C -0.5956 0.2244 -0.1574 0
M  V30 10 C 1.0403 -1.1978 0.9409 0
M  V30 11 C -3.3305 0.7001 -0.7381 0
M  V30 12 C 0.7234 -0.0172 0.2592 0
M  V30 13 C 1.8186 0.9482 -0.0303 0
M  V30 14 N 2.9878 0.4955 -0.3695 0
M  V30 15 C 1.4982 2.3899 0.1155 0
M  V30 16 N 3.9567 1.4213 -0.6327 0
M  V30 17 C 2.4745 3.2604 -0.1523 0
M  V30 18 C 3.8054 2.7817 -0.5688 0
M  V30 19 O 4.7021 3.5756 -0.8284 0
M  V30 20 H -3.0093 -2.9548 -0.8195 0
M  V30 21 H 0.2823 -3.0379 1.7663 0
M  V30 22 H -0.8138 1.124 -0.7214 0
M  V30 23 H 2.0626 -1.3954 1.2576 0
M  V30 24 H -3.0955 1.5153 -0.0454 0
M  V30 25 H -4.4171 0.6727 -0.8645 0
M  V30 26 H -2.885 0.8756 -1.7224 0
M  V30 27 H 0.5247 2.7134 0.4559 0
M  V30 28 H 4.8645 1.0631 -0.9092 0
M  V30 29 H 2.3482 4.3312 -0.0653 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 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 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 10 12
M  V30 20 1 17 18
M  V30 21 1 2 20
M  V30 22 1 7 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 11 25
M  V30 27 1 11 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5723

>  <DATABASE_ID>
DB02918

>  <SMILES>
COC1=CC(=CC=C1OC(F)F)C1=NNC(=O)C=C1

$$$$
DB02854
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 -3.5331 3.4527 1.6851 0
M  V30 2 C -2.5788 2.7405 1.9667 0
M  V30 3 C -2.2381 1.4362 1.2692 0 CFG=2
M  V30 4 C -1.5998 3.0391 3.0898 0
M  V30 5 C -0.7263 1.4103 1.5721 0 CFG=1
M  V30 6 C -2.4098 1.4071 -0.2459 0
M  V30 7 C -3.0796 0.3415 1.9514 0
M  V30 8 C -0.6306 1.8488 3.0296 0
M  V30 9 C -0.077 0.0973 1.1225 0 CFG=1
M  V30 10 C -1.7479 0.1537 -0.8471 0
M  V30 11 C -0.2638 -0.0368 -0.4189 0 CFG=2
M  V30 12 C 1.4096 0.0555 1.4819 0
M  V30 13 C 0.4106 -1.3313 -1.0142 0 CFG=2
M  V30 14 C 2.0468 -1.2398 1.0061 0
M  V30 15 C 1.8851 -1.4921 -0.4988 0 CFG=2
M  V30 16 C 0.3951 -1.2219 -2.5765 0
M  V30 17 C -0.368 -2.6069 -0.609 0
M  V30 18 C 2.8473 -0.6344 -1.3326 0
M  V30 19 C 1.6267 -1.8346 -3.2408 0
M  V30 20 C 2.9126 -1.1406 -2.7791 0 CFG=1
M  V30 21 O 3.2146 -0.0448 -3.6401 0
M  V30 22 H -1.0842 3.978 2.8685 0
M  V30 23 H -2.1116 3.0929 4.053 0
M  V30 24 H -0.2401 2.2152 0.9933 0
M  V30 25 H -1.9657 2.304 -0.697 0
M  V30 26 H -3.4725 1.4291 -0.5164 0
M  V30 27 H -3.0268 0.3939 3.0443 0
M  V30 28 H -4.138 0.4593 1.6887 0
M  V30 29 H -2.7821 -0.6684 1.6581 0
M  V30 30 H 0.3813 2.1543 3.3127 0
M  V30 31 H -0.942 1.0517 3.7133 0
M  V30 32 H -0.5675 -0.741 1.6293 0
M  V30 33 H -2.3399 -0.7202 -0.5587 0
M  V30 34 H -1.8181 0.2246 -1.9383 0
M  V30 35 H 0.2722 0.819 -0.8582 0
M  V30 36 H 1.5365 0.1272 2.5684 0
M  V30 37 H 1.9344 0.914 1.0457 0
M  V30 38 H 3.1101 -1.2416 1.2751 0
M  V30 39 H 1.5975 -2.0753 1.5579 0
M  V30 40 H 2.1997 -2.5354 -0.6517 0
M  V30 41 H -0.5074 -1.692 -2.986 0
M  V30 42 H 0.3481 -0.1691 -2.8839 0
M  V30 43 H -1.382 -2.6178 -1.0204 0
M  V30 44 H 0.1306 -3.5064 -0.9884 0
M  V30 45 H -0.4494 -2.7122 0.4766 0
M  V30 46 H 2.553 0.4217 -1.3038 0
M  V30 47 H 3.8593 -0.6664 -0.9095 0
M  V30 48 H 1.6711 -2.9011 -2.9892 0
M  V30 49 H 1.5262 -1.7633 -4.3301 0
M  V30 50 H 3.7418 -1.8498 -2.8813 0
M  V30 51 H 2.4626 0.571 -3.6192 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 5 8
M  V30 22 1 10 11
M  V30 23 1 14 15
M  V30 24 1 19 20
M  V30 25 1 4 22
M  V30 26 1 4 23
M  V30 27 1 5 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 7 27
M  V30 31 1 7 28
M  V30 32 1 7 29
M  V30 33 1 8 30
M  V30 34 1 8 31
M  V30 35 1 9 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 12 36
M  V30 40 1 12 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 16 41
M  V30 45 1 16 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 17 45
M  V30 49 1 18 46
M  V30 50 1 18 47
M  V30 51 1 19 48
M  V30 52 1 19 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 5 9 11 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5880

>  <DATABASE_ID>
DB02854

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

$$$$
DB02558
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 S -2.8787 0.5592 -0.3195 0
M  V30 2 C -1.268 0.2335 -1.148 0 CFG=1
M  V30 3 C -0.357 -0.454 -0.131 0
M  V30 4 C -1.4293 -0.6422 -2.3976 0
M  V30 5 O -0.2182 -1.6727 -0.049 0
M  V30 6 N 0.2715 0.4104 0.7399 0
M  V30 7 C -1.9704 0.112 -3.5912 0
M  V30 8 C 1.2355 -0.0488 1.7495 0 CFG=2
M  V30 9 C -3.3288 0.0394 -3.9258 0
M  V30 10 C -1.1193 0.9073 -4.3719 0
M  V30 11 C 0.4803 -0.5463 3.0027 0
M  V30 12 C 2.2311 1.0612 2.1284 0
M  V30 13 C -3.8264 0.7483 -5.0202 0
M  V30 14 C -1.6191 1.6144 -5.4665 0
M  V30 15 O 0.6489 -0.075 4.1244 0
M  V30 16 N -0.3631 -1.6084 2.7654 0
M  V30 17 C 3.009 1.5973 0.9462 0
M  V30 18 C -2.9721 1.5352 -5.7901 0
M  V30 19 C -1.0837 -2.2877 3.8334 0 CFG=2
M  V30 20 C 3.9094 0.7775 0.2518 0
M  V30 21 C 2.8378 2.9244 0.5272 0
M  V30 22 C -0.1834 -3.3531 4.4584 0
M  V30 23 C -2.3551 -2.9288 3.3001 0
M  V30 24 C 4.6123 1.2712 -0.8481 0
M  V30 25 C 3.5427 3.4159 -0.5726 0
M  V30 26 O 0.7486 -3.9354 3.9243 0
M  V30 27 O -0.5465 -3.6711 5.7194 0
M  V30 28 C 4.4274 2.5889 -1.2613 0
M  V30 29 H -2.3758 1.0764 0.8108 0
M  V30 30 H -0.8252 1.2018 -1.4097 0
M  V30 31 H -2.0555 -1.5205 -2.1898 0
M  V30 32 H -0.4534 -1.057 -2.6867 0
M  V30 33 H 0.0968 1.4056 0.6736 0
M  V30 34 H 1.776 -0.9103 1.337 0
M  V30 35 H -4.0104 -0.567 -3.333 0
M  V30 36 H -0.0597 0.9775 -4.1366 0
M  V30 37 H 2.9466 0.689 2.8733 0
M  V30 38 H 1.6953 1.8871 2.6157 0
M  V30 39 H -4.8822 0.6865 -5.2708 0
M  V30 40 H -0.9525 2.2261 -6.0687 0
M  V30 41 H -0.3457 -2.032 1.8359 0
M  V30 42 H -3.3612 2.0856 -6.6425 0
M  V30 43 H -1.3247 -1.5484 4.6059 0
M  V30 44 H 4.0736 -0.2521 0.5627 0
M  V30 45 H 2.1598 3.5896 1.0573 0
M  V30 46 H -2.1301 -3.6827 2.537 0
M  V30 47 H -3.0081 -2.1775 2.8432 0
M  V30 48 H -2.9115 -3.4254 4.102 0
M  V30 49 H 5.3084 0.6277 -1.38 0
M  V30 50 H 3.4069 4.4471 -0.8888 0
M  V30 51 H 0.1133 -4.3435 5.9894 0
M  V30 52 H 4.9793 2.9732 -2.1152 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 14 18
M  V30 29 1 25 28
M  V30 30 1 1 29
M  V30 31 1 2 30
M  V30 32 1 4 31
M  V30 33 1 4 32
M  V30 34 1 6 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 10 36
M  V30 38 1 12 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 14 40
M  V30 42 1 16 41
M  V30 43 1 18 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 23 46
M  V30 48 1 23 47
M  V30 49 1 23 48
M  V30 50 1 24 49
M  V30 51 1 25 50
M  V30 52 1 27 51
M  V30 53 1 28 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 8 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448249

>  <DATABASE_ID>
DB02558

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

$$$$
DB03104
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4342 3.2691 -0.5575 0
M  V30 2 C -1.0943 2.1879 -0.0649 0
M  V30 3 N -0.1308 2.1115 0.9321 0
M  V30 4 C -1.7805 0.8924 -0.543 0 CFG=1
M  V30 5 C 0.3029 0.872 1.5728 0
M  V30 6 C 0.4778 3.3548 1.4039 0
M  V30 7 N -0.8562 0.013 -1.2495 0
M  V30 8 C -2.58 0.2282 0.5875 0
M  V30 9 C -0.7855 0.2183 2.4137 0
M  V30 10 C -0.0675 3.7815 2.7474 0
M  V30 11 C -1.2644 -1.03 -2.0224 0
M  V30 12 C -1.7713 -0.5963 1.5846 0
M  V30 13 C 0.6973 3.6455 3.9115 0
M  V30 14 C -1.3624 4.3047 2.8498 0
M  V30 15 O -2.458 -1.3296 -2.0926 0
M  V30 16 C -0.2181 -1.8319 -2.7909 0
M  V30 17 C 0.1751 4.0259 5.1525 0
M  V30 18 C -1.8807 4.6845 4.0916 0
M  V30 19 N 1.1453 -1.5858 -2.8916 0
M  V30 20 C -0.7422 -2.9059 -3.4285 0
M  V30 21 C -1.122 4.5515 5.2649 0
M  V30 22 C 1.9537 -0.5932 -2.3893 0
M  V30 23 C -0.0145 -3.8766 -4.256 0
M  V30 24 C -1.6687 4.9514 6.5722 0
M  V30 25 O 1.6153 0.3232 -1.6511 0
M  V30 26 C 3.3883 -0.7438 -2.831 0
M  V30 27 C 0.5335 -3.5085 -5.4877 0
M  V30 28 C 0.1298 -5.1899 -3.8086 0
M  V30 29 C -1.6791 4.0586 7.6571 0
M  V30 30 C -2.1965 6.2379 6.7734 0
M  V30 31 C 1.2462 -4.4396 -6.2605 0
M  V30 32 C 0.8278 -6.1244 -4.5779 0
M  V30 33 C -2.1983 4.4376 8.8983 0
M  V30 34 C -2.7151 6.619 8.0141 0
M  V30 35 C 1.396 -5.7681 -5.8149 0
M  V30 36 C 1.832 -3.9586 -7.536 0
M  V30 37 C -2.7157 5.7182 9.0759 0
M  V30 38 C 2.1596 -6.826 -6.5843 0
M  V30 39 O 1.7112 -2.7966 -7.9073 0
M  V30 40 C 3.6584 -6.6774 -6.485 0
M  V30 41 O 4.2806 -5.7498 -5.9959 0
M  V30 42 O 4.3074 -7.714 -7.0516 0
M  V30 43 H -2.5138 1.215 -1.2961 0
M  V30 44 H 1.1594 1.0972 2.219 0
M  V30 45 H 0.6754 0.1792 0.8152 0
M  V30 46 H 1.5639 3.2074 1.4497 0
M  V30 47 H 0.3199 4.1702 0.6883 0
M  V30 48 H 0.1185 0.3011 -1.2885 0
M  V30 49 H -3.1446 0.9957 1.1331 0
M  V30 50 H -3.3312 -0.4379 0.1457 0
M  V30 51 H -1.3228 0.9666 3.0078 0
M  V30 52 H -0.3071 -0.4658 3.1253 0
M  V30 53 H -2.4726 -1.0849 2.2727 0
M  V30 54 H -1.2428 -1.4056 1.067 0
M  V30 55 H 1.7066 3.2439 3.864 0
M  V30 56 H -1.9775 4.4159 1.9579 0
M  V30 57 H 0.7977 3.9203 6.0388 0
M  V30 58 H -2.8947 5.0769 4.1372 0
M  V30 59 H 1.6447 -2.2663 -3.4539 0
M  V30 60 H -1.8059 -3.1336 -3.3517 0
M  V30 61 H 3.4405 -0.8097 -3.9216 0
M  V30 62 H 3.8155 -1.6482 -2.389 0
M  V30 63 H 3.9688 0.1231 -2.5033 0
M  V30 64 H 0.4079 -2.4885 -5.8523 0
M  V30 65 H -0.2968 -5.4972 -2.8551 0
M  V30 66 H -1.2911 3.0494 7.5362 0
M  V30 67 H -2.1962 6.9606 5.9598 0
M  V30 68 H 0.926 -7.1396 -4.1951 0
M  V30 69 H -2.2007 3.7305 9.7235 0
M  V30 70 H -3.1161 7.6202 8.149 0
M  V30 71 H 2.3901 -4.6811 -8.1492 0
M  V30 72 H -3.1199 6.0138 10.0406 0
M  V30 73 H 1.8956 -7.8192 -6.2001 0
M  V30 74 H 1.8628 -6.805 -7.6384 0
M  V30 75 H 5.2591 -7.5028 -6.9382 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 38 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 9 12
M  V30 43 1 18 21
M  V30 44 1 32 35
M  V30 45 1 34 37
M  V30 46 1 4 43
M  V30 47 1 5 44
M  V30 48 1 5 45
M  V30 49 1 6 46
M  V30 50 1 6 47
M  V30 51 1 7 48
M  V30 52 1 8 49
M  V30 53 1 8 50
M  V30 54 1 9 51
M  V30 55 1 9 52
M  V30 56 1 12 53
M  V30 57 1 12 54
M  V30 58 1 13 55
M  V30 59 1 14 56
M  V30 60 1 17 57
M  V30 61 1 18 58
M  V30 62 1 19 59
M  V30 63 1 20 60
M  V30 64 1 26 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 30 67
M  V30 71 1 32 68
M  V30 72 1 33 69
M  V30 73 1 34 70
M  V30 74 1 36 71
M  V30 75 1 37 72
M  V30 76 1 38 73
M  V30 77 1 38 74
M  V30 78 1 42 75
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>
5287555

>  <DATABASE_ID>
DB03104

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

$$$$
DB02901
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2837 2.5686 -5.2228 0
M  V30 2 C 0.783 1.8451 -4.3622 0
M  V30 3 C 1.5396 0.6721 -3.7836 0
M  V30 4 C -0.6563 2.0108 -3.9366 0
M  V30 5 C 1.3529 0.6184 -2.2649 0 CFG=1
M  V30 6 C -0.8148 1.8747 -2.4239 0
M  V30 7 C -0.149 0.6002 -1.8297 0 CFG=2
M  V30 8 C 2.1551 -0.5376 -1.6573 0
M  V30 9 C -0.1882 0.6443 -0.2555 0 CFG=2
M  V30 10 C -0.8957 -0.646 -2.3665 0
M  V30 11 C 2.0842 -0.5189 -0.1331 0
M  V30 12 C 0.6389 -0.5187 0.3825 0 CFG=1
M  V30 13 C -1.615 0.7438 0.3483 0
M  V30 14 C 0.5896 -0.3746 1.9073 0 CFG=1
M  V30 15 C -1.6307 0.7496 1.888 0
M  V30 16 C -0.8459 -0.4355 2.464 0 CFG=2
M  V30 17 C 1.3504 -1.3743 2.7744 0
M  V30 18 C -0.5353 -0.3319 3.9697 0 CFG=2
M  V30 19 C -1.6026 -1.7536 2.1596 0
M  V30 20 C 0.6944 -1.2407 4.1608 0
M  V30 21 O -1.6181 -0.7351 4.7854 0
M  V30 22 H 2.6021 0.8016 -4.021 0
M  V30 23 H 1.2015 -0.2432 -4.2784 0
M  V30 24 H -1.2588 1.2687 -4.4696 0
M  V30 25 H -1.0029 3.0023 -4.2484 0
M  V30 26 H 1.7909 1.5484 -1.8687 0
M  V30 27 H -0.3759 2.7624 -1.9487 0
M  V30 28 H -1.8861 1.8953 -2.1934 0
M  V30 29 H 1.7946 -1.5009 -2.0359 0
M  V30 30 H 3.2064 -0.4598 -1.9603 0
M  V30 31 H 0.3158 1.5786 0.0398 0
M  V30 32 H -1.9666 -0.5931 -2.1441 0
M  V30 33 H -0.8129 -0.7459 -3.4522 0
M  V30 34 H -0.5192 -1.5783 -1.9389 0
M  V30 35 H 2.6115 0.3688 0.2391 0
M  V30 36 H 2.6231 -1.3906 0.2557 0
M  V30 37 H 0.1964 -1.4809 0.1049 0
M  V30 38 H -2.0986 1.6671 0.0109 0
M  V30 39 H -2.2403 -0.079 -0.0103 0
M  V30 40 H 1.0128 0.6158 2.1452 0
M  V30 41 H -1.1943 1.6947 2.2365 0
M  V30 42 H -2.667 0.7386 2.2463 0
M  V30 43 H 1.2416 -2.3973 2.3977 0
M  V30 44 H 2.4207 -1.1488 2.8176 0
M  V30 45 H -0.2746 0.6992 4.2397 0
M  V30 46 H -2.6171 -1.7198 2.5738 0
M  V30 47 H -1.7048 -1.9457 1.0884 0
M  V30 48 H -1.1085 -2.6289 2.5928 0
M  V30 49 H 1.3878 -0.7872 4.8779 0
M  V30 50 H 0.4228 -2.2244 4.5595 0
M  V30 51 H -1.3103 -0.7209 5.7078 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 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 3 23
M  V30 27 1 4 24
M  V30 28 1 4 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 6 28
M  V30 32 1 8 29
M  V30 33 1 8 30
M  V30 34 1 9 31
M  V30 35 1 10 32
M  V30 36 1 10 33
M  V30 37 1 10 34
M  V30 38 1 11 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 13 39
M  V30 43 1 14 40
M  V30 44 1 15 41
M  V30 45 1 15 42
M  V30 46 1 17 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 19 48
M  V30 52 1 20 49
M  V30 53 1 20 50
M  V30 54 1 21 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10635

>  <DATABASE_ID>
DB02901

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

$$$$
DB02961
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8113 -0.466 1.4765 0
M  V30 2 C 2.9034 -0.9118 0.7743 0
M  V30 3 C 2.0239 -0.0186 -0.0874 0 CFG=2
M  V30 4 O 2.265 1.3499 0.2471 0
M  V30 5 C 0.5476 -0.3652 0.1457 0 CFG=2
M  V30 6 O 0.3318 -1.7581 -0.1484 0
M  V30 7 C -0.3819 0.4988 -0.742 0 CFG=1
M  V30 8 O -0.1784 0.1143 -2.116 0
M  V30 9 C -1.8848 0.3123 -0.4339 0 CFG=1
M  V30 10 O -2.2062 -1.0887 -0.44 0
M  V30 11 C -2.2983 0.9014 0.9067 0
M  V30 12 H 2.7302 -1.9979 0.6904 0
M  V30 13 H 2.3179 -0.1909 -1.1282 0
M  V30 14 H 3.1989 1.396 0.5382 0
M  V30 15 H 0.3082 -0.2051 1.203 0
M  V30 16 H -0.6441 -1.888 -0.1292 0
M  V30 17 H -0.1303 1.5615 -0.6612 0
M  V30 18 H -0.3436 -0.8484 -2.1453 0
M  V30 19 H -2.4708 0.7754 -1.2368 0
M  V30 20 H -3.1805 -1.149 -0.4248 0
M  V30 21 H -2.0338 1.9607 0.9748 0
M  V30 22 H -3.3816 0.8069 1.0415 0
M  V30 23 H -1.8389 0.3648 1.7427 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 2 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 10 20
M  V30 20 1 11 21
M  V30 21 1 11 22
M  V30 22 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
19233

>  <DATABASE_ID>
DB02961

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

$$$$
DB03065
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.3532 0.1594 -1.037 0
M  V30 2 N -2.672 1.1611 -1.2881 0 CHG=1
M  V30 3 O -2.9418 2.0106 -2.15 0 CHG=-1
M  V30 4 C -1.5139 1.4131 -0.4797 0
M  V30 5 C -0.5818 0.395 -0.2149 0
M  V30 6 C -1.2409 2.6884 0.0635 0
M  V30 7 N -0.4953 -0.8932 -0.5892 0
M  V30 8 C 0.5663 0.7156 0.6033 0
M  V30 9 C -0.085 2.9324 0.8637 0
M  V30 10 N 0.643 -1.3732 -0.0066 0
M  V30 11 C 0.878 1.9465 1.1761 0
M  V30 12 C 1.3172 -0.4186 0.7189 0
M  V30 13 C 0.9849 -2.7381 -0.2171 0
M  V30 14 N 0.2155 -3.496 -0.9395 0
M  V30 15 N 2.1091 -3.2799 0.3228 0
M  V30 16 H -1.9276 3.5135 -0.1275 0
M  V30 17 H 0.0637 3.9407 1.2555 0
M  V30 18 H 1.7502 2.1506 1.7838 0
M  V30 19 H 2.2414 -0.6363 1.2308 0
M  V30 20 H -0.5818 -2.9117 -1.2548 0
M  V30 21 H 2.2744 -4.2592 0.1232 0
M  V30 22 H 2.7713 -2.7857 0.8993 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 2 9 11
M  V30 16 1 10 12
M  V30 17 1 6 16
M  V30 18 1 9 17
M  V30 19 1 11 18
M  V30 20 1 12 19
M  V30 21 1 14 20
M  V30 22 1 15 21
M  V30 23 1 15 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1894

>  <DATABASE_ID>
DB03065

>  <SMILES>
NC(=N)N1C=C2C=CC=C(C2=N1)[N+]([O-])=O

$$$$
DB03156
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0792 0.3172 3.3346 0
M  V30 2 C -0.5598 0.8982 2.3713 0
M  V30 3 O -1.188 2.0808 2.5318 0
M  V30 4 C -0.5879 0.3828 0.9366 0 CFG=1
M  V30 5 O -0.2234 1.4332 0.0421 0
M  V30 6 C 0.3869 -0.794 0.7996 0 CFG=1
M  V30 7 C -0.2772 1.053 -1.3255 0 CFG=1
M  V30 8 O 0.0156 -1.9143 1.617 0
M  V30 9 C 0.3833 -1.2755 -0.6517 0 CFG=1
M  V30 10 O 0.1421 2.1818 -2.0797 0
M  V30 11 C 0.6579 -0.133 -1.6266 0 CFG=1
M  V30 12 O 1.3726 -2.3027 -0.8315 0
M  V30 13 O 0.4623 -0.6257 -2.9622 0
M  V30 14 H -1.082 2.302 3.4801 0
M  V30 15 H -1.6194 0.0608 0.7429 0
M  V30 16 H 1.4068 -0.505 1.0841 0
M  V30 17 H -1.3088 0.8186 -1.6161 0
M  V30 18 H 0.1334 -1.632 2.5495 0
M  V30 19 H -0.5764 -1.7512 -0.8919 0
M  V30 20 H -0.5954 2.8108 -2.039 0
M  V30 21 H 1.7057 0.1844 -1.5579 0
M  V30 22 H 1.222 -2.9325 -0.0974 0
M  V30 23 H 1.0478 -1.4053 -3.0318 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 9 11
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
441478

>  <DATABASE_ID>
DB03156

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

$$$$
DB02813
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 -0.5523 -1.2628 -2.2108 0
M  V30 2 C -0.2804 -0.3938 -1.3901 0
M  V30 3 O -0.4872 0.9201 -1.6828 0
M  V30 4 C 0.4039 -0.6523 -0.0416 0 CFG=2
M  V30 5 C -1.0323 1.7784 -0.6587 0 CFG=1
M  V30 6 N 0.4147 -2.0839 0.269 0
M  V30 7 C -0.2974 0.1493 1.0526 0 CFG=2
M  V30 8 C -0.2927 1.6298 0.6706 0 CFG=2
M  V30 9 C -0.988 3.2135 -1.1914 0
M  V30 10 C 1.4381 -2.892 -0.1647 0
M  V30 11 O 0.3697 -0.0063 2.3131 0
M  V30 12 O -0.9347 2.3646 1.7178 0
M  V30 13 O 0.3593 3.6554 -1.3332 0
M  V30 14 O 2.406 -2.4802 -0.7946 0
M  V30 15 C 1.2552 -4.3444 0.1794 0
M  V30 16 H 1.4468 -0.3253 -0.1361 0
M  V30 17 H -2.0902 1.5123 -0.5347 0
M  V30 18 H -0.3796 -2.4953 0.7402 0
M  V30 19 H -1.3257 -0.204 1.2028 0
M  V30 20 H 0.7462 1.9765 0.6082 0
M  V30 21 H -1.4678 3.2828 -2.1734 0
M  V30 22 H -1.4978 3.9011 -0.5101 0
M  V30 23 H -0.0053 0.6833 2.8969 0
M  V30 24 H -0.6324 3.2908 1.6417 0
M  V30 25 H 0.7397 3.1604 -2.084 0
M  V30 26 H 0.7422 -4.4569 1.1387 0
M  V30 27 H 2.2335 -4.8274 0.2509 0
M  V30 28 H 0.6663 -4.8277 -0.6043 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 7 8
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 15 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 5 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
87901

>  <DATABASE_ID>
DB02813

>  <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O

$$$$
DB03268
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 77 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.2755 4.0701 1.8339 0
M  V30 2 C -1.5376 2.8924 1.5725 0
M  V30 3 N -1.1634 1.8548 2.4193 0
M  V30 4 C -2.2619 2.5522 0.2582 0 CFG=1
M  V30 5 C -1.5017 0.4468 2.2201 0
M  V30 6 C -0.2434 2.1683 3.5142 0
M  V30 7 N -1.3839 1.769 -0.6047 0
M  V30 8 C -3.6479 1.9444 0.4937 0
M  V30 9 C -3.0012 0.18 2.2266 0
M  V30 10 C 1.1822 1.8329 3.1347 0
M  V30 11 C -1.6505 1.5356 -1.9333 0
M  V30 12 C -3.6717 0.4725 0.8912 0
M  V30 13 C 1.8745 2.6368 2.2209 0
M  V30 14 C 1.8228 0.7023 3.6526 0
M  V30 15 O -2.6212 2.0225 -2.5065 0
M  V30 16 C -0.565 0.723 -2.6736 0 CFG=1
M  V30 17 C 3.1752 2.3112 1.8266 0
M  V30 18 C 3.1269 0.3816 3.2568 0
M  V30 19 N 0.1945 -0.1502 -1.7655 0
M  V30 20 C -1.1539 -0.0589 -3.8652 0
M  V30 21 C 3.8269 1.1765 2.3333 0
M  V30 22 C 1.4641 0.1345 -1.3281 0
M  V30 23 C -1.891 -1.3321 -3.4909 0
M  V30 24 C 5.1945 0.8287 1.9029 0
M  V30 25 O 2.0651 1.1617 -1.6158 0
M  V30 26 C 2.0338 -0.9176 -0.417 0
M  V30 27 C -3.1898 -1.2891 -2.96 0
M  V30 28 C -1.2667 -2.576 -3.6512 0
M  V30 29 C 5.5547 0.8469 0.5437 0
M  V30 30 C 6.1832 0.4702 2.8354 0
M  V30 31 C -3.8599 -2.4683 -2.5884 0
M  V30 32 C -1.9302 -3.7521 -3.298 0
M  V30 33 C 6.8484 0.5141 0.1324 0
M  V30 34 C 7.4782 0.1379 2.4263 0
M  V30 35 C -3.2329 -3.7041 -2.7808 0
M  V30 36 C -5.1848 -2.3432 -1.9389 0
M  V30 37 C 7.8095 0.1588 1.0744 0
M  V30 38 C -3.8525 -4.9998 -2.4565 0
M  V30 39 O -5.6927 -1.2488 -1.7188 0
M  V30 40 O -3.3077 -5.9216 -1.8825 0
M  V30 41 O -5.0913 -5.0966 -2.9619 0
M  V30 42 H -2.4142 3.5106 -0.2571 0
M  V30 43 H -1.0632 -0.1295 3.0434 0
M  V30 44 H -1.0287 0.0824 1.3039 0
M  V30 45 H -0.296 3.2292 3.7851 0
M  V30 46 H -0.5587 1.6121 4.4054 0
M  V30 47 H -0.4469 1.5601 -0.2759 0
M  V30 48 H -4.1765 2.5304 1.2567 0
M  V30 49 H -4.2379 2.044 -0.426 0
M  V30 50 H -3.4899 0.746 3.0289 0
M  V30 51 H -3.159 -0.8829 2.4476 0
M  V30 52 H -4.7197 0.1537 0.9573 0
M  V30 53 H -3.2181 -0.1419 0.105 0
M  V30 54 H 1.4044 3.5273 1.8053 0
M  V30 55 H 1.3135 0.0567 4.3642 0
M  V30 56 H 0.1215 1.4782 -3.0776 0
M  V30 57 H 3.68 2.9638 1.116 0
M  V30 58 H 3.5914 -0.5129 3.6674 0
M  V30 59 H -0.2784 -0.9708 -1.4073 0
M  V30 60 H -0.3302 -0.3251 -4.5416 0
M  V30 61 H -1.8244 0.5743 -4.4597 0
M  V30 62 H 1.6791 -0.7419 0.6013 0
M  V30 63 H 3.125 -0.8726 -0.4413 0
M  V30 64 H 1.7231 -1.9161 -0.7381 0
M  V30 65 H -3.6912 -0.3286 -2.8281 0
M  V30 66 H -0.2586 -2.6391 -4.0593 0
M  V30 67 H 4.8203 1.1161 -0.2147 0
M  V30 68 H 5.9552 0.4638 3.8993 0
M  V30 69 H -1.4309 -4.7103 -3.4372 0
M  V30 70 H 7.1018 0.5357 -0.9242 0
M  V30 71 H 8.2279 -0.1304 3.166 0
M  V30 72 H -5.6992 -3.2597 -1.6165 0
M  V30 73 H 8.8165 -0.0963 0.7557 0
M  V30 74 H -5.3719 -6.0179 -2.7699 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 9 12
M  V30 42 1 18 21
M  V30 43 1 32 35
M  V30 44 1 34 37
M  V30 45 1 4 42
M  V30 46 1 5 43
M  V30 47 1 5 44
M  V30 48 1 6 45
M  V30 49 1 6 46
M  V30 50 1 7 47
M  V30 51 1 8 48
M  V30 52 1 8 49
M  V30 53 1 9 50
M  V30 54 1 9 51
M  V30 55 1 12 52
M  V30 56 1 12 53
M  V30 57 1 13 54
M  V30 58 1 14 55
M  V30 59 1 16 56
M  V30 60 1 17 57
M  V30 61 1 18 58
M  V30 62 1 19 59
M  V30 63 1 20 60
M  V30 64 1 20 61
M  V30 65 1 26 62
M  V30 66 1 26 63
M  V30 67 1 26 64
M  V30 68 1 27 65
M  V30 69 1 28 66
M  V30 70 1 29 67
M  V30 71 1 30 68
M  V30 72 1 32 69
M  V30 73 1 33 70
M  V30 74 1 34 71
M  V30 75 1 36 72
M  V30 76 1 37 73
M  V30 77 1 41 74
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287443

>  <DATABASE_ID>
DB03268

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

$$$$
DB02680
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9684 -2.9884 -1.6145 0
M  V30 2 N -1.4297 -2.0279 -0.9828 0 CHG=1
M  V30 3 O -2.6295 -1.8647 -0.7235 0 CHG=-1
M  V30 4 C -0.4855 -1.0077 -0.5061 0
M  V30 5 C -0.9619 0.0969 0.213 0
M  V30 6 C 0.8838 -1.1526 -0.7774 0
M  V30 7 C -0.0437 1.0578 0.6581 0
M  V30 8 C 1.7862 -0.1864 -0.3271 0
M  V30 9 N -0.52 2.2245 1.414 0 CHG=1
M  V30 10 C 1.3272 0.9201 0.3907 0
M  V30 11 O -1.7363 2.3106 1.6299 0
M  V30 12 O 0.3233 3.0504 1.7893 0 CHG=-1
M  V30 13 H -2.0252 0.2066 0.4221 0
M  V30 14 H 1.2613 -2.0083 -1.3357 0
M  V30 15 H 2.8492 -0.296 -0.536 0
M  V30 16 H 2.0467 1.6628 0.7334 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 8 10
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7452

>  <DATABASE_ID>
DB02680

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

$$$$
DB03283
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.708 -1.0229 0.7867 0
M  V30 2 C 0.0847 -0.1834 1.6271 0 CFG=2
M  V30 3 C -0.038 -1.34 -0.4428 0 CFG=2
M  V30 4 O -0.594 0.0143 2.8617 0
M  V30 5 C 0.3146 1.1774 0.9446 0 CFG=1
M  V30 6 C 0.1515 -0.0484 -1.2556 0 CFG=2
M  V30 7 C -0.8899 -2.3659 -1.1801 0
M  V30 8 O 1.1489 2.0135 1.7586 0
M  V30 9 C 0.9511 0.9682 -0.4313 0 CFG=1
M  V30 10 O -1.1137 0.5564 -1.5804 0
M  V30 11 O 1.0002 2.2338 -1.1079 0
M  V30 12 H 1.0358 -0.6746 1.8643 0
M  V30 13 H 0.9351 -1.7932 -0.2146 0
M  V30 14 H -0.331 0.9027 3.167 0
M  V30 15 H -0.6389 1.7107 0.8435 0
M  V30 16 H 0.6585 -0.2449 -2.2061 0
M  V30 17 H -0.4463 -2.6289 -2.145 0
M  V30 18 H -0.9832 -3.278 -0.5804 0
M  V30 19 H -1.909 -2.0013 -1.3467 0
M  V30 20 H 1.4185 2.7531 1.1758 0
M  V30 21 H 1.9882 0.6336 -0.3126 0
M  V30 22 H -1.7564 0.2663 -0.9011 0
M  V30 23 H 0.1564 2.2994 -1.6039 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 6 9
M  V30 12 1 2 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444863

>  <DATABASE_ID>
DB03283

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

$$$$
DB02697
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 -2.3722 0.6882 1.0707 0
M  V30 2 C -1.1876 0.3489 1.1366 0
M  V30 3 N -0.7182 -0.3595 2.214 0
M  V30 4 C -0.1221 0.7638 0.0894 0 CFG=2
M  V30 5 O -1.6665 -0.7126 3.1993 0
M  V30 6 N -0.7835 1.4435 -1.0422 0
M  V30 7 C 0.7576 -0.4121 -0.3991 0
M  V30 8 C -0.043 -1.4871 -1.1437 0
M  V30 9 C 1.9133 0.0769 -1.2801 0
M  V30 10 H 0.2402 -0.6447 2.3726 0
M  V30 11 H 0.5122 1.5005 0.6002 0
M  V30 12 H -2.4981 -0.3386 2.831 0
M  V30 13 H -0.1726 2.1649 -1.4193 0
M  V30 14 H -1.6179 1.9217 -0.6882 0
M  V30 15 H 1.2136 -0.8965 0.4728 0
M  V30 16 H -0.4828 -1.0998 -2.0686 0
M  V30 17 H -0.8515 -1.8825 -0.5207 0
M  V30 18 H 0.6049 -2.3284 -1.4129 0
M  V30 19 H 2.5845 -0.7524 -1.5283 0
M  V30 20 H 2.5041 0.8375 -0.7588 0
M  V30 21 H 1.5556 0.507 -2.2214 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 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>
444599

>  <DATABASE_ID>
DB02697

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

$$$$
DB02876
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 1.6937 -2.7433 0.7256 0
M  V30 2 O 1.805 -4.1839 0.8412 0
M  V30 3 O 2.1123 -2.0501 -0.4818 0
M  V30 4 C 0.0108 -2.2765 1.0769 0
M  V30 5 C 0.0183 -0.8385 1.5603 0
M  V30 6 C -0.096 0.1601 0.6401 0
M  V30 7 C 0.1536 -0.6045 3.0048 0
M  V30 8 N 0.03 -0.0611 -0.7377 0
M  V30 9 C -0.2159 1.599 1.0672 0
M  V30 10 C 0.0397 -1.5002 4.0 0
M  V30 11 C -0.5901 0.6122 -1.748 0
M  V30 12 O 0.4479 2.5276 0.6375 0
M  V30 13 O -1.1861 1.8057 1.9758 0
M  V30 14 C 0.2409 -1.0549 5.4009 0
M  V30 15 N 0.1 0.9157 -2.9212 0
M  V30 16 C -1.8892 1.0943 -1.8776 0
M  V30 17 O 0.6555 0.0512 5.7121 0
M  V30 18 N -0.0668 -1.998 6.329 0
M  V30 19 C -0.7464 1.6452 -3.7525 0
M  V30 20 C 1.4199 0.6147 -3.2839 0
M  V30 21 C -1.9619 1.7803 -3.1248 0
M  V30 22 C -3.003 0.9123 -0.9612 0
M  V30 23 C -0.2371 2.0796 -5.0107 0
M  V30 24 C 1.8968 1.0241 -4.471 0
M  V30 25 O -3.0412 0.1021 -0.0399 0
M  V30 26 C 1.0287 1.7793 -5.3558 0
M  V30 27 H 2.4483 -2.2352 1.728 0
M  V30 28 H -0.5642 -2.4132 0.1549 0
M  V30 29 H -0.4004 -2.9818 1.8009 0
M  V30 30 H 0.3798 0.4224 3.2997 0
M  V30 31 H 0.8104 -0.6866 -0.9653 0
M  V30 32 H -0.2038 -2.5416 3.8527 0
M  V30 33 H -1.1567 2.7707 2.1331 0
M  V30 34 H 0.0514 -1.7439 7.3016 0
M  V30 35 H -0.4298 -2.915 6.1157 0
M  V30 36 H 2.0279 0.0593 -2.5824 0
M  V30 37 H -2.8264 2.2843 -3.5382 0
M  V30 38 H -3.8792 1.5485 -1.173 0
M  V30 39 H -0.8743 2.6485 -5.6801 0
M  V30 40 H 2.9136 0.8129 -4.7823 0
M  V30 41 H 1.4351 2.1018 -6.3093 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 2 19 21
M  V30 27 1 24 26
M  V30 28 1 1 27
M  V30 29 1 4 28
M  V30 30 1 4 29
M  V30 31 1 7 30
M  V30 32 1 8 31
M  V30 33 1 10 32
M  V30 34 1 13 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 20 36
M  V30 38 1 21 37
M  V30 39 1 22 38
M  V30 40 1 23 39
M  V30 41 1 24 40
M  V30 42 1 26 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5288130

>  <DATABASE_ID>
DB02876

>  <SMILES>
[H]C(=C([H])C(\CS(=O)=O)=C(\NC1=C(C=O)C=C2C=CC=CN12)C(O)=O)C(O)=N

$$$$
DB02608
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 4.5864 3.3196 -2.0539 0
M  V30 2 N 3.3694 3.5265 -2.1667 0 CHG=1
M  V30 3 O 2.8696 4.394 -2.8971 0 CHG=-1
M  V30 4 C 2.458 2.6767 -1.3909 0
M  V30 5 C 1.0758 2.874 -1.4851 0
M  V30 6 C 2.9795 1.6747 -0.5629 0
M  V30 7 C 0.2146 2.0601 -0.7458 0
M  V30 8 C 2.1096 0.8658 0.1733 0
M  V30 9 C 0.7192 1.0465 0.0881 0
M  V30 10 C -0.2179 0.1527 0.8818 0 CFG=1
M  V30 11 O -1.086 1.0445 1.5877 0
M  V30 12 C -1.0346 -0.8586 0.015 0 CFG=2
M  V30 13 N -1.596 -1.9964 0.781 0
M  V30 14 C -0.1885 -1.4638 -1.1272 0
M  V30 15 C -2.3325 -1.9115 1.9305 0
M  V30 16 O -0.9236 -2.5162 -1.7656 0
M  V30 17 O -2.5278 -0.8632 2.5354 0
M  V30 18 C -2.9048 -3.2245 2.3903 0
M  V30 19 H 0.6551 3.6559 -2.114 0
M  V30 20 H 4.0525 1.5173 -0.4738 0
M  V30 21 H -0.8603 2.2305 -0.802 0
M  V30 22 H 2.5263 0.0988 0.824 0
M  V30 23 H 0.3572 -0.3937 1.6394 0
M  V30 24 H -1.7073 0.48 2.0998 0
M  V30 25 H -1.9109 -0.3548 -0.4126 0
M  V30 26 H -1.6379 -2.8637 0.252 0
M  V30 27 H 0.737 -1.9023 -0.7397 0
M  V30 28 H 0.0533 -0.7156 -1.8875 0
M  V30 29 H -0.4114 -2.7802 -2.5512 0
M  V30 30 H -2.2499 -4.0557 2.1143 0
M  V30 31 H -3.8857 -3.3692 1.9301 0
M  V30 32 H -3.0105 -3.2137 3.4786 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 8 9
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 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 16 29
M  V30 30 1 18 30
M  V30 31 1 18 31
M  V30 32 1 18 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
247978

>  <DATABASE_ID>
DB02608

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

$$$$
DB02754
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.7067 1.2606 -3.075 0
M  V30 2 C -2.5534 0.7171 -2.5509 0
M  V30 3 C -4.3855 2.0112 -2.0699 0
M  V30 4 C -1.3436 1.4177 -2.6908 0
M  V30 5 C -2.5952 -0.5586 -1.9645 0
M  V30 6 O -1.4162 2.646 -3.2959 0
M  V30 7 C -0.1704 0.8484 -2.1894 0
M  V30 8 O -3.8239 -1.1643 -1.9103 0
M  V30 9 C -1.4095 -1.1128 -1.4775 0
M  V30 10 C -0.1963 3.2258 -3.7365 0
M  V30 11 C -0.1935 -0.4112 -1.5668 0
M  V30 12 C -3.8824 -2.4784 -1.3721 0
M  V30 13 C 1.0877 -1.0227 -1.037 0
M  V30 14 C 0.9868 -1.5019 0.381 0
M  V30 15 N 0.8227 -2.7661 0.7395 0
M  V30 16 N 1.0555 -0.6824 1.4915 0
M  V30 17 C 0.7843 -2.7581 2.1183 0
M  V30 18 C 0.9281 -1.4716 2.6043 0
M  V30 19 C 1.2192 0.7575 1.5237 0
M  V30 20 C 0.6334 -3.7803 3.0704 0
M  V30 21 N 0.9431 -1.0861 3.8914 0
M  V30 22 C 2.6885 1.1706 1.5833 0
M  V30 23 N 0.638 -3.4475 4.3815 0
M  V30 24 N 0.4825 -5.106 2.7335 0
M  V30 25 C 0.7895 -2.146 4.7105 0
M  V30 26 C 2.8338 2.6915 1.5875 0
M  V30 27 C 4.2936 3.1115 1.6468 0
M  V30 28 H -4.7 1.3732 -1.2369 0
M  V30 29 H -5.2844 2.4403 -2.5229 0
M  V30 30 H -3.7668 2.8369 -1.7015 0
M  V30 31 H 0.776 1.3739 -2.2666 0
M  V30 32 H -1.4011 -2.0971 -1.0159 0
M  V30 33 H 0.4091 3.5532 -2.8852 0
M  V30 34 H -0.4421 4.1122 -4.3292 0
M  V30 35 H 0.3645 2.5396 -4.3799 0
M  V30 36 H -3.2733 -3.1742 -1.9583 0
M  V30 37 H -4.9215 -2.8168 -1.4299 0
M  V30 38 H -3.5895 -2.4855 -0.317 0
M  V30 39 H 1.3522 -1.8678 -1.6853 0
M  V30 40 H 1.9163 -0.3093 -1.1185 0
M  V30 41 H 0.7296 1.1783 0.6412 0
M  V30 42 H 0.6743 1.1373 2.3961 0
M  V30 43 H 3.2302 0.7513 0.7266 0
M  V30 44 H 3.1554 0.752 2.4837 0
M  V30 45 H 0.3899 -5.7785 3.4772 0
M  V30 46 H 0.4921 -5.3702 1.7595 0
M  V30 47 H 0.7874 -1.9266 5.7745 0
M  V30 48 H 2.3752 3.1116 0.6846 0
M  V30 49 H 2.3025 3.1141 2.4483 0
M  V30 50 H 4.3742 4.2031 1.6488 0
M  V30 51 H 4.774 2.7337 2.555 0
M  V30 52 H 4.8465 2.7316 0.7817 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 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 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 2 17 18
M  V30 29 1 23 25
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 19 41
M  V30 44 1 19 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 24 45
M  V30 48 1 24 46
M  V30 49 1 25 47
M  V30 50 1 26 48
M  V30 51 1 26 49
M  V30 52 1 27 50
M  V30 53 1 27 51
M  V30 54 1 27 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448965

>  <DATABASE_ID>
DB02754

>  <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12

$$$$
DB03083
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.5806 0.3178 -2.9433 0
M  V30 2 C -2.4031 0.0138 -2.9567 0
M  V30 3 N -1.6478 -0.3537 -4.0589 0
M  V30 4 C -1.4475 -0.046 -1.7942 0
M  V30 5 C -0.3316 -0.633 -3.7004 0
M  V30 6 C -0.1453 -0.4622 -2.3229 0
M  V30 7 C -1.8707 0.2585 -0.559 0
M  V30 8 C 0.6842 -1.027 -4.5484 0
M  V30 9 C 1.0972 -0.6904 -1.7597 0
M  V30 10 C -1.0435 0.2427 0.6593 0
M  V30 11 C 1.9389 -1.2579 -3.9816 0
M  V30 12 C 2.1435 -1.0913 -2.5999 0
M  V30 13 C -0.3706 1.4142 1.0689 0
M  V30 14 C -0.9214 -0.9418 1.4138 0
M  V30 15 O -0.55 2.5211 0.2752 0
M  V30 16 C 0.4206 1.391 2.2238 0
M  V30 17 O -1.6107 -2.0341 0.9489 0
M  V30 18 C -0.1254 -0.9404 2.5614 0
M  V30 19 C 0.1232 3.7186 0.636 0
M  V30 20 C 0.5443 0.2172 2.9691 0
M  V30 21 C -1.4951 -3.2478 1.6788 0
M  V30 22 O 1.2869 0.0651 4.11 0
M  V30 23 C 1.9618 1.2145 4.6059 0
M  V30 24 H -2.0321 -0.4034 -4.9888 0
M  V30 25 H -2.9058 0.55 -0.3943 0
M  V30 26 H 0.5215 -1.1544 -5.6121 0
M  V30 27 H 1.2729 -0.5681 -0.6976 0
M  V30 28 H 2.7679 -1.5704 -4.6126 0
M  V30 29 H 3.1287 -1.2772 -2.1773 0
M  V30 30 H 0.9388 2.2858 2.5414 0
M  V30 31 H -0.0046 -1.8309 3.1699 0
M  V30 32 H -0.2141 4.0822 1.6122 0
M  V30 33 H -0.1286 4.4809 -0.1074 0
M  V30 34 H 1.2094 3.5819 0.6168 0
M  V30 35 H -0.4595 -3.6029 1.6932 0
M  V30 36 H -2.0982 -4.004 1.1669 0
M  V30 37 H -1.8917 -3.1377 2.6934 0
M  V30 38 H 2.7123 1.5691 3.8918 0
M  V30 39 H 2.4851 0.9254 5.5225 0
M  V30 40 H 1.253 2.0086 4.8634 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 5 6
M  V30 24 1 11 12
M  V30 25 1 18 20
M  V30 26 1 3 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 9 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 16 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 19 33
M  V30 36 1 19 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5288600

>  <DATABASE_ID>
DB03083

>  <SMILES>
COC1=CC(OC)=C(\C=C2\C(=O)NC3=CC=CC=C23)C(OC)=C1

$$$$
DB02842
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 -2.7635 -0.9468 -1.4204 0
M  V30 2 C -1.8574 -0.9021 -0.5917 0
M  V30 3 N -1.3131 0.2861 -0.167 0
M  V30 4 C -1.3063 -2.1724 -0.0073 0
M  V30 5 C -1.7315 1.5745 -0.6715 0
M  V30 6 C -0.2549 -2.2037 0.9335 0
M  V30 7 C -1.9135 -3.3569 -0.4618 0
M  V30 8 C -0.9091 1.9909 -1.8892 0
M  V30 9 N 0.3157 -1.0602 1.3799 0
M  V30 10 C 0.189 -3.4617 1.4061 0
M  V30 11 C -1.4925 -4.586 0.0107 0
M  V30 12 C -1.3472 3.3716 -2.3913 0
M  V30 13 C 1.293 -1.0833 2.2946 0
M  V30 14 C 1.2698 -3.4913 2.3383 0
M  V30 15 C -0.455 -4.6345 0.9337 0
M  V30 16 N -0.6458 3.7973 -3.6155 0
M  V30 17 C 1.8123 -2.2714 2.8294 0
M  V30 18 C 1.7994 0.1378 2.7229 0
M  V30 19 N 1.7353 -4.7166 2.8474 0
M  V30 20 C 0.7726 4.0678 -3.3766 0
M  V30 21 C -1.2895 4.99 -4.1726 0
M  V30 22 C 2.8372 -2.1697 3.8086 0
M  V30 23 C 2.8099 0.2264 3.6803 0
M  V30 24 C 3.3298 -0.9337 4.2283 0
M  V30 25 H -0.5587 0.2345 0.5168 0
M  V30 26 H -1.5985 2.2938 0.1436 0
M  V30 27 H -2.7976 1.5362 -0.9208 0
M  V30 28 H -2.7249 -3.3167 -1.1871 0
M  V30 29 H -1.0262 1.2479 -2.6881 0
M  V30 30 H 0.1508 1.9944 -1.6112 0
M  V30 31 H -1.9685 -5.4998 -0.335 0
M  V30 32 H -2.4232 3.3154 -2.6035 0
M  V30 33 H -1.2203 4.1172 -1.5952 0
M  V30 34 H -0.1612 -5.6175 1.2889 0
M  V30 35 H 1.3927 1.0543 2.3012 0
M  V30 36 H 2.5693 -4.7442 3.4144 0
M  V30 37 H 1.4944 -5.5827 2.39 0
M  V30 38 H 1.3074 3.1598 -3.0826 0
M  V30 39 H 0.9234 4.8285 -2.6021 0
M  V30 40 H 1.2575 4.4161 -4.2959 0
M  V30 41 H -1.2547 5.8394 -3.4806 0
M  V30 42 H -2.338 4.7852 -4.4164 0
M  V30 43 H -0.8059 5.2876 -5.1098 0
M  V30 44 H 3.2635 -3.057 4.2654 0
M  V30 45 H 3.1806 1.1984 3.9941 0
M  V30 46 H 4.1136 -0.8831 4.9796 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 11 15
M  V30 25 1 14 17
M  V30 26 2 23 24
M  V30 27 1 3 25
M  V30 28 1 5 26
M  V30 29 1 5 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 8 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 12 33
M  V30 36 1 15 34
M  V30 37 1 18 35
M  V30 38 1 19 36
M  V30 39 1 19 37
M  V30 40 1 20 38
M  V30 41 1 20 39
M  V30 42 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
150238

>  <DATABASE_ID>
DB02842

>  <SMILES>
CN(C)CCCNC(=O)C1=CC=CC2=C(N)C3=C(C=CC=C3)N=C12

$$$$
DB02917
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 0.0 0.4946 1.732 0
M  V30 2 O -0.3883 -0.8544 2.0866 0
M  V30 3 O 0.4785 1.428 2.7338 0
M  V30 4 N 1.1476 0.4531 0.4557 0
M  V30 5 C -1.4919 1.2438 1.1128 0
M  V30 6 C 2.2107 -0.4867 0.6826 0
M  V30 7 C 1.5659 1.7826 -0.0407 0
M  V30 8 S -2.0946 0.6235 -0.3561 0
M  V30 9 C -2.289 2.2569 1.6008 0
M  V30 10 C 2.1087 -1.7454 0.0877 0
M  V30 11 C 3.2797 -0.2055 1.5351 0
M  V30 12 C -3.4331 1.7122 -0.3755 0
M  V30 13 C -3.3996 2.5252 0.7482 0
M  V30 14 C 3.0934 -2.7143 0.3087 0
M  V30 15 C 4.267 -1.1704 1.7549 0
M  V30 16 C -4.405 1.6866 -1.4879 0
M  V30 17 C 4.1881 -2.4256 1.1338 0
M  V30 18 N -4.1206 0.8431 -2.5104 0
M  V30 19 C -5.5405 2.4946 -1.4973 0
M  V30 20 C 5.2721 -3.4099 1.4086 0
M  V30 21 C -4.9824 0.7967 -3.5495 0
M  V30 22 C -6.4124 2.4282 -2.5835 0
M  V30 23 O 6.0358 -3.2656 2.361 0
M  V30 24 N 5.405 -4.4653 0.5389 0
M  V30 25 C -6.1307 1.5627 -3.6313 0
M  V30 26 O 6.4547 -5.3697 0.8154 0
M  V30 27 H 2.0736 2.3657 0.7332 0
M  V30 28 H 0.7018 2.3464 -0.4029 0
M  V30 29 H 2.2477 1.6664 -0.8904 0
M  V30 30 H -2.0779 2.7762 2.5287 0
M  V30 31 H 1.2504 -1.9803 -0.5379 0
M  V30 32 H 3.3495 0.7502 2.0477 0
M  V30 33 H -4.1364 3.2896 0.9621 0
M  V30 34 H 2.9605 -3.6896 -0.148 0
M  V30 35 H 5.096 -0.9409 2.4229 0
M  V30 36 H -5.766 3.1686 -0.6792 0
M  V30 37 H -4.714 0.1026 -4.3407 0
M  V30 38 H -7.305 3.0472 -2.6081 0
M  V30 39 H 4.8792 -4.6214 -0.3109 0
M  V30 40 H -6.7888 1.4856 -4.4893 0
M  V30 41 H 6.8537 -4.978 1.6243 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 24 26
M  V30 26 2 12 13
M  V30 27 1 15 17
M  V30 28 1 22 25
M  V30 29 1 7 27
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 11 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 15 35
M  V30 38 1 19 36
M  V30 39 1 21 37
M  V30 40 1 22 38
M  V30 41 1 24 39
M  V30 42 1 25 40
M  V30 43 1 26 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
449096

>  <DATABASE_ID>
DB02917

>  <SMILES>
CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C1=CC=C(S1)C1=NC=CC=C1

$$$$
DB03142
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 1.4145 -0.3927 0.4713 0
M  V30 2 C 1.0893 0.9466 0.8597 0 CFG=1
M  V30 3 C 0.3756 -0.8439 -0.4193 0 CFG=2
M  V30 4 O 2.1766 1.8064 0.5852 0
M  V30 5 C -0.1351 1.377 0.0452 0 CFG=1
M  V30 6 C -0.8289 0.0448 -0.1304 0 CFG=1
M  V30 7 C 0.0648 -2.3256 -0.2269 0
M  V30 8 O -0.9703 2.3197 0.71 0
M  V30 9 O -1.7847 0.0384 -1.181 0
M  V30 10 O -0.8784 -2.8014 -1.1818 0
M  V30 11 H 0.8872 0.9694 1.9365 0
M  V30 12 H 0.7159 -0.6885 -1.4519 0
M  V30 13 H 2.9108 1.4526 1.1161 0
M  V30 14 H 0.1433 1.8106 -0.923 0
M  V30 15 H -1.3415 -0.2465 0.7949 0
M  V30 16 H -0.3276 -2.5156 0.7779 0
M  V30 17 H 0.9792 -2.92 -0.3233 0
M  V30 18 H -0.426 3.1207 0.8336 0
M  V30 19 H -2.3668 0.8067 -1.0165 0
M  V30 20 H -1.5179 -2.0826 -1.362 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 5 6
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445935

>  <DATABASE_ID>
DB03142

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

$$$$
DB03273
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 -2.9714 -2.0873 -2.007 0
M  V30 2 C -1.9398 -1.484 -1.735 0
M  V30 3 C -1.6178 -0.9683 -0.3589 0 CFG=1
M  V30 4 C -0.8347 -1.1715 -2.7068 0 CFG=2
M  V30 5 O -1.8964 -1.91 0.6558 0
M  V30 6 C -0.1282 -0.6933 -0.5567 0 CFG=1
M  V30 7 O 0.0218 -0.2936 -1.9386 0
M  V30 8 C -1.3324 -0.4396 -3.9392 0
M  V30 9 N 0.3645 0.3734 0.2895 0
M  V30 10 O -0.2331 -0.1063 -4.7854 0
M  V30 11 C 0.9999 0.2048 1.4881 0
M  V30 12 C 0.2632 1.7205 0.0613 0
M  V30 13 N 1.3177 -0.9494 2.0943 0
M  V30 14 C 1.2424 1.4893 1.9475 0
M  V30 15 N 0.7724 2.4273 1.0484 0
M  V30 16 C 1.9304 -0.7179 3.2732 0
M  V30 17 C 1.8917 1.6025 3.1886 0
M  V30 18 N 2.2311 0.4689 3.8445 0
M  V30 19 N 2.1983 2.8112 3.7697 0
M  V30 20 H -2.1947 -0.0524 -0.19 0
M  V30 21 H -0.2645 -2.0738 -2.9485 0
M  V30 22 H -2.8241 -2.1936 0.5367 0
M  V30 23 H 0.4893 -1.5836 -0.3829 0
M  V30 24 H -2.0316 -1.056 -4.5123 0
M  V30 25 H -1.8379 0.4946 -3.6716 0
M  V30 26 H 0.4201 0.3633 -4.2331 0
M  V30 27 H -0.1877 2.1315 -0.8333 0
M  V30 28 H 2.221 -1.5991 3.8383 0
M  V30 29 H 1.9544 3.6649 3.2892 0
M  V30 30 H 2.6673 2.8069 4.6608 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 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 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 6 7
M  V30 20 1 14 15
M  V30 21 1 17 18
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 8 24
M  V30 27 1 8 25
M  V30 28 1 10 26
M  V30 29 1 12 27
M  V30 30 1 16 28
M  V30 31 1 19 29
M  V30 32 1 19 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446824

>  <DATABASE_ID>
DB03273

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)C1=O

$$$$
DB03220
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.5976 -2.6932 2.4553 0
M  V30 2 C -4.5437 -1.8971 1.5223 0
M  V30 3 N -5.577 -1.8434 0.6241 0
M  V30 4 C -3.4316 -0.9698 1.2874 0
M  V30 5 N -2.389 -0.81 2.1845 0
M  V30 6 C -3.2193 -0.1416 0.1965 0
M  V30 7 C -1.5955 0.0964 1.667 0
M  V30 8 N -2.0465 0.5231 0.4518 0
M  V30 9 C -1.3839 1.4545 -0.4588 0 CFG=1
M  V30 10 C -1.6346 2.9428 -0.0979 0 CFG=1
M  V30 11 C 0.1187 1.1517 -0.6398 0
M  V30 12 O -3.0226 3.2654 -0.226 0
M  V30 13 C -1.1847 3.3669 1.2942 0
M  V30 14 C 0.3663 -0.1968 -1.3314 0
M  V30 15 C 1.8491 -0.4775 -1.4683 0
M  V30 16 C 2.6103 -1.1012 -0.4381 0
M  V30 17 C 2.4842 -0.0625 -2.6527 0
M  V30 18 C 4.0021 -1.2888 -0.6399 0
M  V30 19 C 2.0647 -1.5521 0.787 0
M  V30 20 C 3.8481 -0.2582 -2.8357 0
M  V30 21 C 4.6002 -0.8661 -1.8355 0
M  V30 22 C 4.7836 -1.8973 0.3564 0
M  V30 23 C 2.8551 -2.1558 1.7682 0
M  V30 24 C 4.2149 -2.3274 1.5533 0
M  V30 25 H -5.6149 -1.1875 -0.138 0
M  V30 26 H -6.3509 -2.4722 0.7828 0
M  V30 27 H -3.7826 0.0241 -0.7095 0
M  V30 28 H -0.6888 0.462 2.1316 0
M  V30 29 H -1.8677 1.2861 -1.4321 0
M  V30 30 H -1.1056 3.572 -0.8246 0
M  V30 31 H 0.6408 1.1824 0.3236 0
M  V30 32 H 0.5699 1.9435 -1.2526 0
M  V30 33 H -3.2512 3.2641 -1.1711 0
M  V30 34 H -0.132 3.1333 1.4735 0
M  V30 35 H -1.3173 4.4484 1.4139 0
M  V30 36 H -1.7962 2.9039 2.0749 0
M  V30 37 H -0.1264 -1.0223 -0.8081 0
M  V30 38 H -0.093 -0.1838 -2.3287 0
M  V30 39 H 1.9138 0.4189 -3.444 0
M  V30 40 H 1.0042 -1.4501 1.0009 0
M  V30 41 H 4.3275 0.0632 -3.7563 0
M  V30 42 H 5.6664 -1.0093 -1.9975 0
M  V30 43 H 5.851 -2.0435 0.2053 0
M  V30 44 H 2.4009 -2.4943 2.6964 0
M  V30 45 H 4.8326 -2.7985 2.313 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 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 18 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 7 8
M  V30 25 2 20 21
M  V30 26 2 23 24
M  V30 27 1 3 25
M  V30 28 1 3 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 9 29
M  V30 32 1 10 30
M  V30 33 1 11 31
M  V30 34 1 11 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 14 38
M  V30 41 1 17 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 46 1 23 44
M  V30 47 1 24 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449013

>  <DATABASE_ID>
DB03220

>  <SMILES>
C[C@H](O)[C@@H](CCC1=C2C=CC=CC2=CC=C1)N1C=NC(=C1)C(N)=O

$$$$
DB03374
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 0.5844 -3.092 3.2594 0
M  V30 2 C -0.0129 -1.2773 2.4069 0
M  V30 3 C -0.3061 -0.1626 3.2005 0
M  V30 4 C -0.1134 -1.2011 1.014 0
M  V30 5 O -0.2105 -0.2222 4.5657 0
M  V30 6 C -0.703 1.0304 2.59 0
M  V30 7 C -0.5084 -0.0056 0.3968 0
M  V30 8 I -1.1604 2.7444 3.7025 0
M  V30 9 C -0.8044 1.1084 1.1958 0
M  V30 10 C -0.6099 0.0819 -1.1096 0
M  V30 11 C 0.7522 0.0868 -1.825 0 CFG=2
M  V30 12 N 1.5583 1.2936 -1.5311 0
M  V30 13 C 0.4896 0.0034 -3.329 0
M  V30 14 O 0.3225 0.9415 -4.0939 0
M  V30 15 O 0.3962 -1.2661 -3.7751 0
M  V30 16 H 0.1134 -2.0716 0.401 0
M  V30 17 H 0.0762 -1.1204 4.8084 0
M  V30 18 H -1.1155 2.0397 0.7257 0
M  V30 19 H -1.185 0.9743 -1.3932 0
M  V30 20 H -1.2143 -0.7667 -1.4581 0
M  V30 21 H 1.3543 -0.7819 -1.5352 0
M  V30 22 H 1.1079 2.1037 -1.9622 0
M  V30 23 H 1.5679 1.4641 -0.5264 0
M  V30 24 H 0.2502 -1.1641 -4.7395 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 9
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 15 24
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>
9305

>  <DATABASE_ID>
DB03374

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

$$$$
DB03308
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6859 2.2996 -0.1531 0
M  V30 2 C 1.2103 1.7347 0.83 0
M  V30 3 N 1.394 2.2142 2.1022 0
M  V30 4 C 0.4173 0.4093 0.7849 0 CFG=1
M  V30 5 O 2.113 3.4155 2.2583 0
M  V30 6 N -0.6493 0.4397 1.8137 0
M  V30 7 C -0.137 0.1567 -0.6275 0
M  V30 8 C -0.9294 -1.1532 -0.8164 0
M  V30 9 C -0.0957 -2.3918 -0.4869 0
M  V30 10 C -1.4404 -1.2432 -2.2575 0
M  V30 11 H 0.9043 1.8172 2.9001 0
M  V30 12 H 1.1326 -0.3752 1.0565 0
M  V30 13 H 2.3273 3.6486 1.329 0
M  V30 14 H -1.3818 1.0831 1.5043 0
M  V30 15 H -1.0969 -0.4767 1.8528 0
M  V30 16 H 0.6993 0.1673 -1.34 0
M  V30 17 H -0.7788 1.002 -0.9135 0
M  V30 18 H -1.8077 -1.1435 -0.1599 0
M  V30 19 H 0.1757 -2.4194 0.5726 0
M  V30 20 H 0.8265 -2.418 -1.0771 0
M  V30 21 H -0.6589 -3.3069 -0.7001 0
M  V30 22 H -2.0714 -0.3817 -2.5011 0
M  V30 23 H -0.6115 -1.2705 -2.9731 0
M  V30 24 H -2.042 -2.1471 -2.4013 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
3080766

>  <DATABASE_ID>
DB03308

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

$$$$
DB02964
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3032 -4.7301 0.4885 0
M  V30 2 C 0.7071 -3.1205 0.5142 0
M  V30 3 N 1.0396 -2.2152 -0.3404 0
M  V30 4 N -0.1673 -2.8191 1.4752 0
M  V30 5 C 0.2867 -0.9927 0.1073 0 CFG=2
M  V30 6 C -0.5266 -1.5267 1.3151 0
M  V30 7 O -0.5318 -0.4693 -0.9396 0
M  V30 8 C 1.3343 0.0451 0.5866 0 CFG=2
M  V30 9 O -1.3606 -0.9326 1.9801 0
M  V30 10 C -1.1805 0.7793 -0.6473 0 CFG=1
M  V30 11 O 2.0706 -0.3896 1.743 0
M  V30 12 C 0.6811 1.3937 0.8869 0 CFG=2
M  V30 13 C -0.1446 1.8619 -0.311 0 CFG=2
M  V30 14 C -2.0158 1.1481 -1.8794 0
M  V30 15 O 1.7133 2.3534 1.1768 0
M  V30 16 O -0.7506 3.1134 0.0254 0
M  V30 17 O -1.1721 1.3503 -3.0115 0
M  V30 18 H 2.1126 -4.5436 -0.5632 0
M  V30 19 H -0.5157 -3.4367 2.1874 0
M  V30 20 H 2.0801 0.1879 -0.207 0
M  V30 21 H -1.8844 0.6502 0.1818 0
M  V30 22 H 2.5969 0.3918 2.0114 0
M  V30 23 H 0.0684 1.3433 1.7946 0
M  V30 24 H 0.536 2.0425 -1.1526 0
M  V30 25 H -2.7131 0.3413 -2.129 0
M  V30 26 H -2.5924 2.0629 -1.7137 0
M  V30 27 H 1.2506 3.2156 1.2118 0
M  V30 28 H -1.0212 3.5311 -0.8145 0
M  V30 29 H -0.6984 0.5052 -3.1416 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 5 6
M  V30 18 1 12 13
M  V30 19 1 1 18
M  V30 20 1 4 19
M  V30 21 1 8 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 8 10 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446099

>  <DATABASE_ID>
DB02964

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

$$$$
DB02620
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 S -1.8562 5.4145 -0.8067 0
M  V30 2 S -3.2992 4.0091 -1.2336 0
M  V30 3 C -0.4356 4.4092 -0.2478 0
M  V30 4 C -2.8354 3.4186 -2.8996 0
M  V30 5 C -0.7306 3.6018 1.0173 0
M  V30 6 C -3.0509 4.4803 -3.9788 0
M  V30 7 N 0.4593 2.9665 1.562 0
M  V30 8 N -2.6247 4.0242 -5.2924 0
M  V30 9 C 1.0532 1.8871 0.9439 0
M  V30 10 C -3.3849 3.1555 -6.0403 0
M  V30 11 O 0.6587 1.4423 -0.1286 0
M  V30 12 C 2.2501 1.3166 1.709 0 CFG=2
M  V30 13 O -4.4419 2.6707 -5.6526 0
M  V30 14 C -2.7805 2.813 -7.3744 0
M  V30 15 C 3.083 0.351 0.8539 0
M  V30 16 C 1.8128 0.6611 3.0258 0
M  V30 17 C 2.439 -1.0247 0.6761 0
M  V30 18 C 1.1375 -0.692 2.8128 0
M  V30 19 C 2.0286 -1.6464 2.0121 0 CFG=1
M  V30 20 N 1.3486 -2.91 1.7936 0
M  V30 21 C 1.3694 -3.9478 2.7054 0
M  V30 22 O 1.9868 -3.9009 3.7608 0
M  V30 23 C 0.5354 -5.1235 2.3055 0
M  V30 24 N -0.2639 -4.9245 1.2032 0
M  V30 25 C 0.5218 -6.3172 3.0096 0
M  V30 26 C -1.0697 -5.9607 0.8726 0
M  V30 27 N -0.3033 -7.3559 2.6682 0
M  V30 28 C 1.4143 -6.5639 4.1542 0
M  V30 29 C -1.0924 -7.1452 1.5909 0
M  V30 30 O 1.0835 -6.7258 5.3136 0
M  V30 31 O 2.6933 -6.6766 3.742 0
M  V30 32 H 0.3896 5.1033 -0.0529 0
M  V30 33 H -0.1108 3.7656 -1.0712 0
M  V30 34 H -3.4498 2.5376 -3.1129 0
M  V30 35 H -1.7951 3.0756 -2.8869 0
M  V30 36 H -1.1249 4.2483 1.8091 0
M  V30 37 H -1.4626 2.8113 0.8213 0
M  V30 38 H -4.1102 4.7564 -4.0404 0
M  V30 39 H -2.473 5.3863 -3.7719 0
M  V30 40 H 0.8237 3.3007 2.4453 0
M  V30 41 H -1.7531 4.3753 -5.6679 0
M  V30 42 H 2.8888 2.1777 1.9506 0
M  V30 43 H -2.2399 3.6685 -7.7893 0
M  V30 44 H -3.5743 2.5333 -8.0725 0
M  V30 45 H -2.0904 1.9742 -7.2515 0
M  V30 46 H 3.2812 0.7873 -0.1324 0
M  V30 47 H 4.06 0.2147 1.3357 0
M  V30 48 H 1.1342 1.3132 3.5873 0
M  V30 49 H 2.698 0.5169 3.6588 0
M  V30 50 H 1.565 -0.9455 0.0183 0
M  V30 51 H 3.143 -1.689 0.1596 0
M  V30 52 H 0.1789 -0.551 2.2968 0
M  V30 53 H 0.8979 -1.1322 3.7887 0
M  V30 54 H 2.9348 -1.8501 2.5972 0
M  V30 55 H 0.7371 -3.026 0.9878 0
M  V30 56 H -1.7083 -5.8122 0.008 0
M  V30 57 H -1.749 -7.9636 1.3149 0
M  V30 58 H 3.197 -6.7928 4.5752 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 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 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 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 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 18 19
M  V30 32 1 27 29
M  V30 33 1 3 32
M  V30 34 1 3 33
M  V30 35 1 4 34
M  V30 36 1 4 35
M  V30 37 1 5 36
M  V30 38 1 5 37
M  V30 39 1 6 38
M  V30 40 1 6 39
M  V30 41 1 7 40
M  V30 42 1 8 41
M  V30 43 1 12 42
M  V30 44 1 14 43
M  V30 45 1 14 44
M  V30 46 1 14 45
M  V30 47 1 15 46
M  V30 48 1 15 47
M  V30 49 1 16 48
M  V30 50 1 16 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 20 55
M  V30 57 1 26 56
M  V30 58 1 29 57
M  V30 59 1 31 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447450

>  <DATABASE_ID>
DB02620

>  <SMILES>
CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C1=NC=CN=C1C(O)=O

$$$$
DB02933
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 -2.8316 -3.0746 0.4849 0
M  V30 2 C -2.2394 -1.595 1.3775 0
M  V30 3 C -4.4637 -2.4662 -0.0019 0
M  V30 4 C -0.7778 -1.7615 1.8243 0 CFG=1
M  V30 5 O 0.1005 -1.6793 0.6783 0
M  V30 6 C -0.3464 -0.6333 2.7616 0 CFG=1
M  V30 7 C 0.8136 -0.4171 0.725 0 CFG=2
M  V30 8 O 0.7853 -1.029 3.5586 0
M  V30 9 C 0.1233 0.438 1.7928 0 CFG=2
M  V30 10 N 0.7947 0.1942 -0.5975 0
M  V30 11 O 0.9645 1.3771 2.4543 0
M  V30 12 C 1.756 1.0653 -1.052 0
M  V30 13 C -0.16 0.0194 -1.5733 0
M  V30 14 N 2.8452 1.4541 -0.3685 0
M  V30 15 C 1.4012 1.4699 -2.3321 0
M  V30 16 C 0.1873 0.8021 -2.6542 0
M  V30 17 C 3.5869 2.323 -1.0748 0
M  V30 18 C 2.2622 2.3746 -2.9696 0
M  V30 19 N 3.3622 2.7969 -2.3158 0
M  V30 20 N 2.0509 2.864 -4.236 0
M  V30 21 H -2.8858 -1.4527 2.2494 0
M  V30 22 H -2.3454 -0.7347 0.7098 0
M  V30 23 H -4.9889 -3.248 -0.5568 0
M  V30 24 H -4.3659 -1.5886 -0.6463 0
M  V30 25 H -5.0539 -2.2106 0.8819 0
M  V30 26 H -0.6214 -2.7379 2.2971 0
M  V30 27 H -1.1234 -0.2863 3.4486 0
M  V30 28 H 1.8584 -0.635 0.9757 0
M  V30 29 H 0.5143 -1.7896 4.1047 0
M  V30 30 H -0.7328 0.9796 1.3742 0
M  V30 31 H 1.5574 0.8456 3.0248 0
M  V30 32 H -0.9941 -0.6545 -1.4279 0
M  V30 33 H -0.3655 0.8768 -3.5807 0
M  V30 34 H 4.4831 2.6906 -0.5842 0
M  V30 35 H 2.7418 3.5061 -4.5937 0
M  V30 36 H 1.2569 2.5836 -4.7853 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 7 9
M  V30 21 1 15 16
M  V30 22 1 18 19
M  V30 23 1 2 21
M  V30 24 1 2 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 4 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 11 31
M  V30 34 1 13 32
M  V30 35 1 16 33
M  V30 36 1 17 34
M  V30 37 1 20 35
M  V30 38 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
188350

>  <DATABASE_ID>
DB02933

>  <SMILES>
[H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

$$$$
DB03246
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.5503 1.2581 -0.0786 0
M  V30 2 C -1.0136 0.4297 -1.1445 0 CFG=2
M  V30 3 C 0.624 0.6224 0.4928 0 CFG=2
M  V30 4 O -2.1351 -0.312 -0.6773 0
M  V30 5 C 0.1167 -0.5431 -1.4774 0 CFG=1
M  V30 6 C 0.7079 -0.7779 -0.1001 0 CFG=1
M  V30 7 C 0.4959 0.6161 2.013 0
M  V30 8 O -0.329 -1.7604 -2.0693 0
M  V30 9 O 2.0388 -1.2704 -0.1695 0
M  V30 10 O 0.3966 1.9577 2.4945 0
M  V30 11 H -1.3171 1.0301 -2.0074 0
M  V30 12 H 1.4869 1.235 0.2032 0
M  V30 13 H -2.8467 0.3464 -0.5866 0
M  V30 14 H 0.8612 -0.0848 -2.1385 0
M  V30 15 H 0.1099 -1.5032 0.4649 0
M  V30 16 H 1.3626 0.1444 2.4849 0
M  V30 17 H -0.4112 0.092 2.3308 0
M  V30 18 H -1.2135 -1.9286 -1.6817 0
M  V30 19 H 2.0111 -2.0483 -0.7595 0
M  V30 20 H -0.2556 2.3989 1.9174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 5 6
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6857384

>  <DATABASE_ID>
DB03246

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

$$$$
DB03040
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 2.3467 -0.5471 0.8599 0
M  V30 2 C 1.4449 -0.6192 1.6789 0
M  V30 3 O 1.7113 -1.0382 2.935 0
M  V30 4 C -0.032 -0.283 1.494 0
M  V30 5 N -0.4104 0.2127 0.1466 0
M  V30 6 C -0.2702 -0.8118 -0.9157 0
M  V30 7 C 0.3018 1.4634 -0.1991 0
M  V30 8 C -1.3214 -1.915 -0.8136 0
M  V30 9 C -0.4434 2.2791 -1.2544 0
M  V30 10 O -2.1462 -2.1087 0.0644 0
M  V30 11 O -1.2493 -2.77 -1.8595 0
M  V30 12 O -1.431 1.9711 -1.9013 0
M  V30 13 O 0.1385 3.4832 -1.4567 0
M  V30 14 H 2.6738 -1.2238 2.9284 0
M  V30 15 H -0.2919 0.4865 2.2312 0
M  V30 16 H -0.6119 -1.1742 1.7516 0
M  V30 17 H -0.4211 -0.355 -1.9001 0
M  V30 18 H 0.7211 -1.2747 -0.9097 0
M  V30 19 H 0.3624 2.1073 0.687 0
M  V30 20 H 1.3137 1.2671 -0.5686 0
M  V30 21 H -1.9779 -3.4026 -1.6859 0
M  V30 22 H -0.4282 3.8972 -2.1415 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 11 21
M  V30 21 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8758

>  <DATABASE_ID>
DB03040

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

$$$$
DB03389
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7874 0.3149 1.7329 0
M  V30 2 C -0.3596 1.3528 0.8636 0 CFG=2
M  V30 3 C -1.1137 -0.9003 1.052 0
M  V30 4 O -1.4277 1.7535 0.0121 0
M  V30 5 C 0.8453 0.9359 0.0016 0 CFG=2
M  V30 6 C 0.0625 -1.4353 0.2392 0 CFG=2
M  V30 7 O 1.1711 1.9486 -0.9648 0
M  V30 8 C 0.5418 -0.3659 -0.7407 0 CFG=2
M  V30 9 O -0.3124 -2.6123 -0.4774 0
M  V30 10 O 1.7208 -0.8408 -1.4139 0
M  V30 11 H -0.0836 2.2243 1.4674 0
M  V30 12 H -1.4066 -1.6391 1.8063 0
M  V30 13 H -1.9981 -0.7485 0.4209 0
M  V30 14 H -2.074 2.1725 0.6084 0
M  V30 15 H 1.7294 0.7926 0.6339 0
M  V30 16 H 0.8849 -1.7112 0.9105 0
M  V30 17 H 0.3108 2.2698 -1.3059 0
M  V30 18 H -0.2022 -0.2049 -1.5305 0
M  V30 19 H 0.4271 -2.7797 -1.0958 0
M  V30 20 H 2.1064 -0.0529 -1.8477 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 6 8
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 5 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6027

>  <DATABASE_ID>
DB03389

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

$$$$
DB02998
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7867 4.3516 2.8188 0
M  V30 2 C 2.9365 3.6416 2.2883 0
M  V30 3 C 3.3327 2.6908 1.2292 0
M  V30 4 C 1.4714 3.7648 2.5937 0
M  V30 5 C 2.4541 1.8197 0.703 0
M  V30 6 C 0.8062 2.3994 2.5182 0
M  V30 7 C 1.0835 1.654 1.2204 0
M  V30 8 C 2.8954 0.9851 -0.4754 0
M  V30 9 C 0.1877 0.8436 0.5974 0
M  V30 10 C 2.0855 -0.2917 -0.6308 0
M  V30 11 C -1.1806 0.6192 1.091 0
M  V30 12 C 0.5901 0.0426 -0.6578 0 CFG=1
M  V30 13 C -2.0814 -0.1816 0.4917 0
M  V30 14 C -0.2458 -1.2383 -0.7497 0 CFG=1
M  V30 15 C -1.7622 -0.9438 -0.7691 0 CFG=1
M  V30 16 C -0.0487 -2.1785 -1.9321 0
M  V30 17 C -2.3188 -2.3933 -0.9376 0 CFG=2
M  V30 18 C -2.2226 -0.0491 -1.9509 0
M  V30 19 C -1.332 -3.0316 -1.9536 0
M  V30 20 O -3.6297 -2.4063 -1.5021 0
M  V30 21 C -2.3817 -3.2226 0.3526 0
M  V30 22 H 4.3494 2.7928 0.8669 0
M  V30 23 H 1.025 4.4668 1.8805 0
M  V30 24 H 1.3531 4.1743 3.603 0
M  V30 25 H 1.1705 1.7762 3.3465 0
M  V30 26 H -0.2606 2.5619 2.6896 0
M  V30 27 H 3.9569 0.7215 -0.3895 0
M  V30 28 H 2.7881 1.588 -1.3871 0
M  V30 29 H 2.3836 -0.7949 -1.5579 0
M  V30 30 H 2.3131 -0.9794 0.1946 0
M  V30 31 H -1.5073 1.1307 1.9904 0
M  V30 32 H 0.3983 0.6705 -1.5376 0
M  V30 33 H -3.0849 -0.2579 0.902 0
M  V30 34 H -3.0E-4 -1.8276 0.149 0
M  V30 35 H 0.0599 -1.6263 -2.8721 0
M  V30 36 H 0.8409 -2.8053 -1.8131 0
M  V30 37 H -1.9841 -0.4861 -2.9255 0
M  V30 38 H -3.3081 0.1075 -1.9231 0
M  V30 39 H -1.7676 0.9471 -1.9223 0
M  V30 40 H -1.1011 -4.0703 -1.6902 0
M  V30 41 H -1.7501 -3.0513 -2.9672 0
M  V30 42 H -4.2232 -1.9501 -0.881 0
M  V30 43 H -3.0841 -2.7829 1.0693 0
M  V30 44 H -2.7628 -4.2285 0.1388 0
M  V30 45 H -1.4099 -3.3301 0.8415 0
M  V30 END ATOM
M  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 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 6 7
M  V30 22 1 10 12
M  V30 23 1 14 15
M  V30 24 1 17 19
M  V30 25 1 3 22
M  V30 26 1 4 23
M  V30 27 1 4 24
M  V30 28 1 6 25
M  V30 29 1 6 26
M  V30 30 1 8 27
M  V30 31 1 8 28
M  V30 32 1 10 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 16 35
M  V30 39 1 16 36
M  V30 40 1 18 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 21 44
M  V30 48 1 21 45
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>
261000

>  <DATABASE_ID>
DB02998

>  <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

$$$$
DB02700
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 -1.0952 0.7822 0.6257 0
M  V30 2 C 0.0471 1.6215 0.4737 0 CFG=2
M  V30 3 C -1.0762 -0.3708 -0.2318 0 CFG=1
M  V30 4 O 0.0335 2.2478 -0.8041 0
M  V30 5 C 1.3684 0.8467 0.7543 0 CFG=2
M  V30 6 C 0.1571 -1.2469 0.0433 0 CFG=2
M  V30 7 C -2.3816 -1.1325 0.0265 0
M  V30 8 N 2.5692 1.6683 0.5512 0
M  V30 9 C 1.4387 -0.423 -0.0989 0
M  V30 10 O 0.2451 -2.3369 -0.8694 0
M  V30 11 O -3.4996 -0.29 -0.2532 0
M  V30 12 H -0.0531 2.4245 1.2118 0
M  V30 13 H -1.0894 -0.0336 -1.2763 0
M  V30 14 H 0.5256 1.6879 -1.4217 0
M  V30 15 H 1.3502 0.5299 1.8049 0
M  V30 16 H 0.1169 -1.6492 1.0634 0
M  V30 17 H -2.4643 -2.0216 -0.6043 0
M  V30 18 H -2.458 -1.4348 1.0762 0
M  V30 19 H 3.3995 1.0838 0.4669 0
M  V30 20 H 2.491 2.2097 -0.3099 0
M  V30 21 H 1.6044 -0.18 -1.1571 0
M  V30 22 H 2.2993 -1.0383 0.1949 0
M  V30 23 H -0.375 -3.0307 -0.5834 0
M  V30 24 H -3.2792 0.5791 0.1374 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 6 9
M  V30 12 1 2 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288374

>  <DATABASE_ID>
DB02700

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

$$$$
DB03172
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7172 -1.7539 0.7172 0
M  V30 2 C 0.191 -0.621 0.7294 0 CFG=1
M  V30 3 C -1.5305 -1.6903 1.9158 0 CFG=1
M  V30 4 N 0.257 -0.0519 -0.6089 0
M  V30 5 C -0.345 0.3615 1.7759 0 CFG=1
M  V30 6 C -0.9408 -0.5945 2.7955 0 CFG=2
M  V30 7 C -2.9698 -1.3983 1.486 0
M  V30 8 C 1.3901 0.5034 -1.153 0
M  V30 9 C -0.7766 0.0386 -1.5134 0
M  V30 10 O 0.6417 1.1927 2.3776 0
M  V30 11 O 0.1395 -1.1094 3.5949 0
M  V30 12 O -3.4491 -2.4624 0.667 0
M  V30 13 N 2.5889 0.5835 -0.5515 0
M  V30 14 C 1.076 0.9643 -2.4247 0
M  V30 15 C -0.2971 0.6649 -2.6447 0
M  V30 16 C 3.495 1.1897 -1.3366 0
M  V30 17 C 2.1106 1.5737 -3.1488 0
M  V30 18 N 3.3278 1.6792 -2.5804 0
M  V30 19 N 1.9582 2.0773 -4.4179 0
M  V30 20 H 1.187 -0.9989 0.9876 0
M  V30 21 H -1.4723 -2.6773 2.3875 0
M  V30 22 H -1.1259 1.0043 1.3535 0
M  V30 23 H -1.6541 -0.1178 3.4739 0
M  V30 24 H -3.6304 -1.3133 2.3539 0
M  V30 25 H -3.0414 -0.4783 0.8981 0
M  V30 26 H -1.7597 -0.3513 -1.2861 0
M  V30 27 H 1.1544 0.6084 2.9739 0
M  V30 28 H -0.2372 -1.7477 4.2283 0
M  V30 29 H -2.7379 -2.6586 0.0254 0
M  V30 30 H -0.8708 0.8813 -3.5359 0
M  V30 31 H 4.4902 1.2987 -0.9163 0
M  V30 32 H 2.7738 2.4953 -4.8397 0
M  V30 33 H 1.0785 2.0333 -4.9028 0
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 15 30
M  V30 33 1 16 31
M  V30 34 1 19 32
M  V30 35 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6245

>  <DATABASE_ID>
DB03172

>  <SMILES>
NC1=NC=NC2=C1C=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

$$$$
DB03205
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.8504 0.982 -0.6546 0
M  V30 2 C -2.6276 0.9261 -0.6543 0
M  V30 3 C -1.8664 -0.018 0.2348 0
M  V30 4 C -1.8267 1.8406 -1.5823 0
M  V30 5 N -2.6472 -0.6929 1.1211 0
M  V30 6 C -0.4679 -0.1566 0.145 0
M  V30 7 O -2.3863 2.7147 -2.2296 0
M  V30 8 C -0.3988 1.6146 -1.6554 0
M  V30 9 C -2.0492 -1.5334 1.989 0
M  V30 10 C 0.1207 -1.0132 1.0939 0
M  V30 11 C 0.2209 0.6756 -0.8498 0
M  V30 12 C 0.5849 2.2222 -2.4702 0
M  V30 13 C -2.956 -2.2546 2.9378 0
M  V30 14 C -0.6789 -1.7162 2.0116 0
M  V30 15 C 1.5805 -1.2494 1.1874 0
M  V30 16 N 1.5442 0.6617 -1.2225 0
M  V30 17 C 1.7943 1.6155 -2.1867 0
M  V30 18 O -4.1637 -2.1449 3.0288 0
M  V30 19 O -2.288 -3.1042 3.7464 0
M  V30 20 O 2.3721 -1.2972 0.2675 0
M  V30 21 O 1.9755 -1.3857 2.4647 0
M  V30 22 C 3.084 1.8714 -2.7623 0
M  V30 23 O 3.3756 2.6807 -3.6268 0
M  V30 24 O 4.0233 1.0729 -2.2148 0
M  V30 25 H 0.428 3.0076 -3.2022 0
M  V30 26 H -0.2306 -2.3949 2.7328 0
M  V30 27 H 2.2634 0.0356 -0.866 0
M  V30 28 H -3.0025 -3.4937 4.2972 0
M  V30 29 H 2.9465 -1.5245 2.4262 0
M  V30 30 H 4.837 1.34 -2.6913 0
M  V30 END ATOM
M  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 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 2 13 18
M  V30 18 1 13 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 2 8 11
M  V30 25 1 10 14
M  V30 26 1 16 17
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 16 27
M  V30 30 1 19 28
M  V30 31 1 21 29
M  V30 32 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1024

>  <DATABASE_ID>
DB03205

>  <SMILES>
OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O

$$$$
DB03100
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9662 0.322 -3.627 0
M  V30 2 N 0.2253 0.8764 -2.8027 0 CHG=1
M  V30 3 O -0.505 1.8458 -3.0546 0 CHG=-1
M  V30 4 C 0.2105 0.3491 -1.4297 0
M  V30 5 C -0.6215 0.9599 -0.4736 0
M  V30 6 C 1.0235 -0.7468 -1.106 0
M  V30 7 C -0.5945 0.4158 0.8162 0
M  V30 8 C 1.0256 -1.2662 0.1962 0
M  V30 9 N -1.2643 0.7577 1.9634 0
M  V30 10 C 0.2009 -0.6701 1.167 0
M  V30 11 N -0.9675 -0.0157 3.0219 0
M  V30 12 C -0.0765 -0.883 2.5357 0
M  V30 13 H -1.2552 1.809 -0.7124 0
M  V30 14 H 1.664 -1.2123 -1.8536 0
M  V30 15 H 1.6553 -2.1155 0.4479 0
M  V30 16 H -1.9361 1.5068 2.0904 0
M  V30 17 H 0.3358 -1.6357 3.1953 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 13 2 11 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
24239

>  <DATABASE_ID>
DB03100

>  <SMILES>
O=N(=O)C1=CC2=NNC=C2C=C1

$$$$
DB03369
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.5523 1.435 1.5148 0
M  V30 2 C 1.3985 0.8694 0.9694 0
M  V30 3 C 1.343 0.3462 -0.3467 0
M  V30 4 C 0.2855 0.745 1.8069 0
M  V30 5 C 0.1338 -0.2449 -0.8177 0
M  V30 6 C 2.4588 0.3913 -1.2199 0
M  V30 7 C -0.9098 0.1691 1.3717 0
M  V30 8 C -1.011 -0.3289 0.0527 0
M  V30 9 C 0.1237 -0.7374 -2.1493 0
M  V30 10 C 2.4093 -0.107 -2.5205 0
M  V30 11 C -2.0015 0.0933 2.2557 0
M  V30 12 C -2.2629 -0.8926 -0.3124 0
M  V30 13 C 1.2374 -0.6699 -2.9875 0
M  V30 14 C -3.2118 -0.4677 1.8601 0
M  V30 15 C -3.3434 -0.9609 0.5727 0
M  V30 16 H 2.5146 1.8494 2.4361 0
M  V30 17 H 3.3202 1.7074 0.9214 0
M  V30 18 H 0.3539 1.1184 2.8267 0
M  V30 19 H 3.4025 0.8166 -0.8927 0
M  V30 20 H -0.7675 -1.1964 -2.5671 0
M  V30 21 H 3.2863 -0.0541 -3.1593 0
M  V30 22 H -1.9149 0.4773 3.2704 0
M  V30 23 H -2.4235 -1.2964 -1.3076 0
M  V30 24 H 1.1825 -1.063 -3.9989 0
M  V30 25 H -4.045 -0.5175 2.5554 0
M  V30 26 H -4.2828 -1.4016 0.2496 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 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 11 14
M  V30 14 1 12 15
M  V30 15 1 7 8
M  V30 16 2 10 13
M  V30 17 2 14 15
M  V30 18 1 1 16
M  V30 19 1 1 17
M  V30 20 1 4 18
M  V30 21 1 6 19
M  V30 22 1 9 20
M  V30 23 1 10 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 13 24
M  V30 27 1 14 25
M  V30 28 1 15 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
13695

>  <DATABASE_ID>
DB03369

>  <SMILES>
NC1=CC2=CC=CC=C2C2=CC=CC=C12

$$$$
DB03185
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 -2.7692 -1.5817 0.079 0
M  V30 2 C -2.1895 -0.9732 -0.83 0
M  V30 3 N -1.1027 -0.1572 -0.5851 0
M  V30 4 N -2.7024 -1.1817 -2.0642 0
M  V30 5 C -0.3012 0.508 -1.4972 0
M  V30 6 C -0.7411 -0.0797 0.848 0 CFG=2
M  V30 7 C -2.3981 -0.7563 -3.3191 0
M  V30 8 C -0.4005 0.599 -2.8241 0
M  V30 9 O -0.0749 1.1808 1.16 0
M  V30 10 C 0.2051 -1.2195 1.2913 0 CFG=2
M  V30 11 C -1.3916 0.0327 -3.6824 0
M  V30 12 C 1.0832 0.8464 1.9523 0 CFG=1
M  V30 13 O -0.1567 -1.7313 2.5872 0
M  V30 14 C 1.5413 -0.5016 1.4088 0 CFG=1
M  V30 15 C 2.1279 1.952 1.8561 0
M  V30 16 O 2.4255 -1.2012 2.2798 0
M  V30 17 O 2.4997 2.1855 0.4997 0
M  V30 18 H -3.5034 -1.8001 -1.9903 0
M  V30 19 H 0.5407 1.0385 -1.0629 0
M  V30 20 H -1.654 -0.0852 1.4562 0
M  V30 21 H -3.0754 -1.1275 -4.0859 0
M  V30 22 H 0.3568 1.1863 -3.3429 0
M  V30 23 H 0.2339 -2.0716 0.6058 0
M  V30 24 H -1.2894 0.2787 -4.7379 0
M  V30 25 H 0.7738 0.7612 3.0024 0
M  V30 26 H 0.6697 -2.1143 2.9463 0
M  V30 27 H 2.0001 -0.4119 0.4174 0
M  V30 28 H 1.7327 2.8923 2.2552 0
M  V30 29 H 3.0291 1.6894 2.418 0
M  V30 30 H 3.308 -0.8003 2.1723 0
M  V30 31 H 1.7173 2.5981 0.0864 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 8 11
M  V30 18 1 12 14
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287841

>  <DATABASE_ID>
DB03185

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=CC=CNC2=O)[C@]([H])(O)[C@]1([H])O

$$$$
DB02611
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9873 -0.2383 2.7035 0
M  V30 2 C -1.4207 -1.2183 2.2481 0
M  V30 3 O -0.6 -1.2347 1.1702 0
M  V30 4 C -1.5465 -2.5832 2.8281 0
M  V30 5 C -0.4186 0.0188 0.4722 0 CFG=1
M  V30 6 C -2.3536 -2.7465 3.9647 0
M  V30 7 C -0.8946 -3.6977 2.2811 0
M  V30 8 C 1.0054 0.042 -0.1359 0 CFG=2
M  V30 9 C -1.5685 0.2449 -0.5124 0
M  V30 10 C -2.5074 -4.0066 4.5495 0
M  V30 11 C -1.0496 -4.9562 2.8675 0
M  V30 12 N 1.4373 1.3798 -0.5755 0
M  V30 13 C 1.3317 -1.0991 -1.1283 0
M  V30 14 C -1.9309 -0.8939 -1.4673 0
M  V30 15 C -1.8523 -5.1006 3.9939 0
M  V30 16 C 1.1555 1.9586 -1.7929 0
M  V30 17 N 0.4231 -1.2939 -2.2561 0
M  V30 18 C -0.8424 -1.8887 -1.8565 0
M  V30 19 O -1.9726 -6.3478 4.5297 0
M  V30 20 O 0.4772 1.4369 -2.6686 0
M  V30 21 C 1.7021 3.3268 -2.0059 0
M  V30 22 C 2.9343 3.7243 -1.4669 0
M  V30 23 C 0.9664 4.2224 -2.7925 0
M  V30 24 C 3.4129 5.0185 -1.6937 0
M  V30 25 C 1.4452 5.5145 -3.0147 0
M  V30 26 C 2.6608 5.9027 -2.4625 0
M  V30 27 O 3.0903 7.1727 -2.7079 0
M  V30 28 H -0.4454 0.8391 1.2038 0
M  V30 29 H -2.8674 -1.89 4.3986 0
M  V30 30 H -0.2652 -3.6061 1.3998 0
M  V30 31 H 1.6789 -0.1524 0.7125 0
M  V30 32 H -2.4766 0.4613 0.0671 0
M  V30 33 H -1.3928 1.16 -1.0852 0
M  V30 34 H -3.1365 -4.1112 5.4282 0
M  V30 35 H -0.5465 -5.8222 2.4452 0
M  V30 36 H 1.9022 1.9457 0.1215 0
M  V30 37 H 2.3293 -0.9134 -1.5461 0
M  V30 38 H 1.4268 -2.0428 -0.5751 0
M  V30 39 H -2.3483 -0.446 -2.379 0
M  V30 40 H -2.7551 -1.4681 -1.0232 0
M  V30 41 H 0.2647 -0.3803 -2.7087 0
M  V30 42 H -0.7018 -2.6346 -1.065 0
M  V30 43 H -1.2177 -2.4613 -2.7137 0
M  V30 44 H -2.5672 -6.3042 5.2968 0
M  V30 45 H 3.5456 3.0308 -0.8966 0
M  V30 46 H 0.0189 3.9162 -3.2317 0
M  V30 47 H 4.3703 5.3134 -1.275 0
M  V30 48 H 0.874 6.2125 -3.6209 0
M  V30 49 H 3.9582 7.2992 -2.2909 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 11 15
M  V30 28 1 17 18
M  V30 29 1 25 26
M  V30 30 1 5 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 8 31
M  V30 34 1 9 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 14 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 22 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 25 48
M  V30 51 1 27 49
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>
448326

>  <DATABASE_ID>
DB02611

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

$$$$
DB03370
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 2.987 0.8873 -3.1486 0
M  V30 2 C 1.587 -0.1356 -3.2335 0
M  V30 3 C 0.9472 -0.3544 -4.4664 0
M  V30 4 C 1.0964 -0.757 -2.0658 0
M  V30 5 Cl 1.4822 0.3839 -5.9374 0
M  V30 6 C -0.169 -1.191 -4.5433 0
M  V30 7 C -0.0215 -1.606 -2.1727 0
M  V30 8 C 1.7122 -0.5617 -0.6966 0
M  V30 9 C -0.6503 -1.8183 -3.3984 0
M  V30 10 C 1.4129 0.794 -0.0315 0
M  V30 11 C -0.0858 1.1319 0.1484 0 CFG=1
M  V30 12 N -0.8173 0.1435 0.9358 0
M  V30 13 C -0.2862 2.5822 0.6651 0 CFG=1
M  V30 14 C -2.0445 -0.3583 0.6056 0
M  V30 15 C -0.407 -0.4996 2.074 0
M  V30 16 O -1.6527 2.9808 0.5267 0
M  V30 17 C 0.1192 2.8211 2.1145 0
M  V30 18 N -2.4088 -1.3148 1.4251 0
M  V30 19 C -1.4061 -1.4129 2.3746 0
M  V30 20 C -1.4587 -2.3683 3.4864 0
M  V30 21 O -2.2997 -3.2554 3.5985 0
M  V30 22 N -0.4909 -2.2334 4.4468 0
M  V30 23 H -0.6643 -1.3636 -5.4961 0
M  V30 24 H -0.415 -2.1178 -1.2932 0
M  V30 25 H 2.7991 -0.6915 -0.7749 0
M  V30 26 H 1.3923 -1.3738 -0.0319 0
M  V30 27 H -1.514 -2.4778 -3.4584 0
M  V30 28 H 1.923 0.8069 0.9392 0
M  V30 29 H 1.8754 1.5949 -0.6193 0
M  V30 30 H -0.5518 1.0993 -0.8462 0
M  V30 31 H 0.299 3.2643 0.036 0
M  V30 32 H -2.619 -0.0068 -0.2418 0
M  V30 33 H 0.5332 -0.2765 2.5552 0
M  V30 34 H -1.8432 3.1055 -0.4191 0
M  V30 35 H 1.1567 2.5341 2.3036 0
M  V30 36 H 0.0115 3.884 2.3601 0
M  V30 37 H -0.535 2.2861 2.8101 0
M  V30 38 H 0.2002 -1.5021 4.4403 0
M  V30 39 H -0.5255 -2.881 5.2211 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 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 2 14 18
M  V30 18 2 15 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 7 9
M  V30 23 1 18 19
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 10 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 22 38
M  V30 40 1 22 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449014

>  <DATABASE_ID>
DB03370

>  <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O

$$$$
DB03121
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 -3.5735 -2.0635 -2.3813 0
M  V30 2 C -2.4148 -1.8242 -2.6862 0
M  V30 3 O -1.6541 -2.7747 -3.2677 0
M  V30 4 C -1.6894 -0.5215 -2.477 0
M  V30 5 C -0.8738 -0.5283 -1.2224 0
M  V30 6 C -1.3966 -0.4291 0.1063 0
M  V30 7 C 0.5076 -0.6205 -1.1172 0
M  V30 8 C -0.3174 -0.4387 0.9897 0
M  V30 9 C -2.7091 -0.3303 0.6268 0
M  V30 10 N 0.8324 -0.5459 0.2259 0
M  V30 11 C 1.5341 -0.7519 -2.1922 0
M  V30 12 C -0.5045 -0.3413 2.3784 0
M  V30 13 C -2.91 -0.2426 2.0074 0
M  V30 14 C 2.1873 -0.6201 0.7762 0
M  V30 15 C -1.8125 -0.2433 2.8642 0
M  V30 16 O -4.1236 -0.1477 2.6349 0
M  V30 17 C 2.9798 0.6492 0.5708 0
M  V30 18 C -5.2784 -0.2263 1.8082 0
M  V30 19 C 4.2682 0.5883 0.017 0
M  V30 20 C 2.4776 1.8981 0.968 0
M  V30 21 C 5.0247 1.749 -0.155 0
M  V30 22 C 3.2355 3.0575 0.7943 0
M  V30 23 C 4.5075 2.9831 0.232 0
M  V30 24 H -2.2379 -3.5611 -3.2889 0
M  V30 25 H -2.4385 0.2785 -2.435 0
M  V30 26 H -1.0831 -0.3076 -3.3634 0
M  V30 27 H -3.5396 -0.3306 -0.0692 0
M  V30 28 H 2.2765 -1.5164 -1.9454 0
M  V30 29 H 2.0465 0.2021 -2.3484 0
M  V30 30 H 1.0801 -1.0475 -3.1426 0
M  V30 31 H 0.3287 -0.3373 3.0728 0
M  V30 32 H 2.1318 -0.8471 1.8451 0
M  V30 33 H 2.6719 -1.481 0.3019 0
M  V30 34 H -1.9752 -0.1692 3.9373 0
M  V30 35 H -5.3259 0.6212 1.1167 0
M  V30 36 H -6.1577 -0.1745 2.4575 0
M  V30 37 H -5.3175 -1.1797 1.271 0
M  V30 38 H 4.6933 -0.3651 -0.2885 0
M  V30 39 H 1.4864 1.9815 1.41 0
M  V30 40 H 6.0189 1.6904 -0.5902 0
M  V30 41 H 2.8305 4.0194 1.0984 0
M  V30 42 H 5.0958 3.8869 0.0971 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 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 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 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 15
M  V30 25 1 22 23
M  V30 26 1 3 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 11 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 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 END CTAB
M  END
>  <Molecule Name>
1372

>  <DATABASE_ID>
DB03121

>  <SMILES>
COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O

$$$$
DB03035
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.025 0.3267 2.6976 0
M  V30 2 N 2.3157 -0.6861 2.7596 0 CHG=1
M  V30 3 O 2.0732 -1.3555 3.7719 0 CHG=-1
M  V30 4 C 1.8322 -1.2124 1.4997 0
M  V30 5 C 0.7867 -0.5959 0.7959 0
M  V30 6 C 2.5173 -2.323 0.991 0
M  V30 7 C 0.0196 0.5298 1.3667 0
M  V30 8 C 0.4438 -1.0943 -0.4691 0
M  V30 9 C 2.1618 -2.8242 -0.2554 0
M  V30 10 O 0.1286 0.8217 2.549 0
M  V30 11 C -0.9136 1.2871 0.5181 0
M  V30 12 C -0.641 -0.4328 -1.2467 0
M  V30 13 C 1.1397 -2.2086 -0.9832 0
M  V30 14 C -1.2407 0.8197 -0.7494 0
M  V30 15 C -1.487 2.4703 1.007 0
M  V30 16 O -1.0684 -0.8793 -2.3061 0
M  V30 17 O 0.8406 -2.7096 -2.2172 0
M  V30 18 C -2.1517 1.5462 -1.5305 0
M  V30 19 C -2.3849 3.1902 0.2189 0
M  V30 20 O -2.5395 1.1555 -2.7842 0
M  V30 21 C -2.7169 2.7267 -1.0522 0
M  V30 22 H 3.3277 -2.7853 1.5528 0
M  V30 23 H 2.6982 -3.6824 -0.6535 0
M  V30 24 H -1.2372 2.8346 2.0028 0
M  V30 25 H 1.3696 -3.499 -2.4162 0
M  V30 26 H -2.8287 4.1086 0.5966 0
M  V30 27 H -2.1192 0.2848 -2.975 0
M  V30 28 H -3.4199 3.2801 -1.6705 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 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 1 18 20
M  V30 20 2 18 21
M  V30 21 1 9 13
M  V30 22 1 12 14
M  V30 23 1 19 21
M  V30 24 1 6 22
M  V30 25 1 9 23
M  V30 26 1 15 24
M  V30 27 1 17 25
M  V30 28 1 19 26
M  V30 29 1 20 27
M  V30 30 1 21 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4634231

>  <DATABASE_ID>
DB03035

>  <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O

$$$$
DB03181
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3023 1.3491 5.2458 0
M  V30 2 C -3.3399 1.3107 4.5849 0
M  V30 3 N -3.4639 0.8644 3.2607 0
M  V30 4 N -4.4988 1.7307 5.1833 0
M  V30 5 N -4.6642 0.8081 2.5731 0
M  V30 6 C -2.3457 0.4133 2.4978 0
M  V30 7 C -5.7198 1.7234 4.5884 0
M  V30 8 C -5.7286 1.2095 3.1863 0
M  V30 9 C -2.4897 -0.6737 1.6207 0
M  V30 10 C -1.0986 1.0469 2.587 0
M  V30 11 O -6.7616 2.0915 5.1056 0
M  V30 12 C -1.4141 -1.1344 0.8468 0
M  V30 13 C -0.0037 0.6075 1.8258 0
M  V30 14 C -0.1868 -0.4586 0.9308 0
M  V30 15 C -1.6048 -2.2984 -0.0824 0
M  V30 16 C 1.3184 1.3104 1.9463 0
M  V30 17 O 0.8759 -0.8977 0.175 0
M  V30 18 C 1.0736 -0.3266 -1.0662 0
M  V30 19 C 2.1981 -0.7946 -1.7558 0
M  V30 20 C 0.2602 0.6419 -1.6552 0
M  V30 21 C 2.5312 -0.3086 -3.0336 0
M  V30 22 C 0.5727 1.1376 -2.9223 0
M  V30 23 C 1.6975 0.664 -3.5998 0
M  V30 24 C 3.7579 -0.8296 -3.7656 0
M  V30 25 O 1.9928 1.1572 -4.8398 0
M  V30 26 C 3.6458 -2.3301 -4.0513 0
M  V30 27 C 5.0451 -0.5164 -2.997 0
M  V30 28 H -4.4281 2.0564 6.1341 0
M  V30 29 H -6.7145 1.1925 2.6972 0
M  V30 30 H -3.4521 -1.1762 1.5465 0
M  V30 31 H -0.9663 1.8983 3.2512 0
M  V30 32 H -1.7207 -1.9446 -1.1114 0
M  V30 33 H -0.7523 -2.9832 -0.0284 0
M  V30 34 H -2.4962 -2.8763 0.184 0
M  V30 35 H 2.1429 0.5903 1.9619 0
M  V30 36 H 1.4561 2.001 1.1088 0
M  V30 37 H 1.3784 1.8837 2.8778 0
M  V30 38 H 2.8198 -1.5506 -1.2809 0
M  V30 39 H -0.6209 1.0263 -1.1504 0
M  V30 40 H -0.0725 1.8912 -3.3634 0
M  V30 41 H 3.8443 -0.3308 -4.7382 0
M  V30 42 H 1.3239 1.8172 -5.0836 0
M  V30 43 H 3.6294 -2.9241 -3.1312 0
M  V30 44 H 2.7304 -2.5542 -4.6103 0
M  V30 45 H 4.4966 -2.6716 -4.6508 0
M  V30 46 H 5.086 -1.0361 -2.0336 0
M  V30 47 H 5.9227 -0.8232 -3.5762 0
M  V30 48 H 5.1318 0.5582 -2.801 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 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 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 7 8
M  V30 28 1 13 14
M  V30 29 1 22 23
M  V30 30 1 4 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 10 31
M  V30 34 1 15 32
M  V30 35 1 15 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 22 40
M  V30 43 1 24 41
M  V30 44 1 25 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>
447271

>  <DATABASE_ID>
DB03181

>  <SMILES>
CC(C)C1=CC(OC2=C(C)C=C(C=C2C)N2N=CC(=O)NC2=O)=CC=C1O

$$$$
DB03010
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.0423 2.2366 1.2776 0
M  V30 2 C 6.3568 1.8668 2.8112 0
M  V30 3 C 5.4631 2.4179 0.6325 0
M  V30 4 N 5.0416 1.8733 2.8603 0
M  V30 5 C 7.2405 1.5747 3.9718 0
M  V30 6 C 4.5301 2.1562 1.6123 0
M  V30 7 C 3.1112 2.2274 1.4909 0
M  V30 8 C 2.3191 1.841 0.4662 0
M  V30 9 C 0.8063 2.0256 0.5231 0 CFG=1
M  V30 10 C 2.8119 1.1397 -0.7747 0
M  V30 11 O 0.3311 1.8878 1.8865 0
M  V30 12 C 0.3517 3.4208 0.062 0
M  V30 13 C -0.1561 0.7441 2.422 0
M  V30 14 C 0.5637 3.6807 -1.3968 0 CFG=2
M  V30 15 O -0.744 0.7836 3.4984 0
M  V30 16 C 0.03 -0.536 1.6349 0
M  V30 17 O -0.4861 4.4635 -1.9848 0
M  V30 18 C -0.3095 3.1472 -2.5311 0 CFG=2
M  V30 19 C -0.3796 -1.7863 2.4386 0 CFG=2
M  V30 20 C -1.4867 2.236 -2.2745 0
M  V30 21 C 0.2349 3.1793 -3.9303 0
M  V30 22 O 0.6082 -2.8059 2.2112 0
M  V30 23 C -1.8288 -2.3281 2.159 0
M  V30 24 C -1.1528 0.7741 -2.5862 0
M  V30 25 C -1.9251 -2.7907 0.6823 0
M  V30 26 C -2.0653 -3.5735 3.0397 0
M  V30 27 C -2.8665 -1.2601 2.5328 0
M  V30 28 C -2.2343 -0.1864 -2.0773 0
M  V30 29 O -0.9756 -3.4122 0.1859 0
M  V30 30 C -3.1935 -2.5461 -0.142 0 CFG=1
M  V30 31 C -1.8368 -1.6729 -2.2276 0 CFG=1
M  V30 32 C -2.907 -2.6502 -1.6634 0 CFG=2
M  V30 33 C -4.2636 -3.5683 0.2597 0
M  V30 34 C -1.561 -2.0258 -3.6995 0
M  V30 35 O -4.1269 -2.4136 -2.3793 0
M  V30 36 H 5.3115 2.7034 -0.3974 0
M  V30 37 H 7.883 2.4318 4.1972 0
M  V30 38 H 6.6424 1.3586 4.8629 0
M  V30 39 H 7.872 0.7037 3.7708 0
M  V30 40 H 2.6314 2.649 2.3749 0
M  V30 41 H 0.3108 1.2795 -0.0985 0
M  V30 42 H 3.8165 0.725 -0.6626 0
M  V30 43 H 2.1643 0.2894 -1.0148 0
M  V30 44 H 2.8131 1.8222 -1.6292 0
M  V30 45 H 0.877 4.1936 0.6391 0
M  V30 46 H -0.7059 3.5536 0.326 0
M  V30 47 H 1.5829 3.9746 -1.6183 0
M  V30 48 H -0.5552 -0.4749 0.7142 0
M  V30 49 H 1.0907 -0.6157 1.3746 0
M  V30 50 H -0.2986 -1.576 3.5118 0
M  V30 51 H -1.8233 2.3239 -1.2359 0
M  V30 52 H -2.3314 2.5557 -2.8973 0
M  V30 53 H -0.5759 3.2818 -4.6585 0
M  V30 54 H 0.784 2.258 -4.148 0
M  V30 55 H 0.9243 4.0178 -4.0783 0
M  V30 56 H 0.4094 -3.2311 1.3493 0
M  V30 57 H -0.1876 0.5059 -2.1435 0
M  V30 58 H -1.0408 0.6662 -3.6707 0
M  V30 59 H -1.4007 -4.3998 2.7634 0
M  V30 60 H -1.8952 -3.3453 4.098 0
M  V30 61 H -3.0893 -3.9476 2.9475 0
M  V30 62 H -2.7947 -0.378 1.8884 0
M  V30 63 H -2.7384 -0.9348 3.5711 0
M  V30 64 H -3.8909 -1.636 2.4501 0
M  V30 65 H -3.1712 0.0141 -2.6109 0
M  V30 66 H -2.4176 0.0301 -1.0191 0
M  V30 67 H -3.583 -1.5454 0.0618 0
M  V30 68 H -0.896 -1.8258 -1.6871 0
M  V30 69 H -2.5871 -3.6756 -1.8944 0
M  V30 70 H -3.9123 -4.5924 0.0917 0
M  V30 71 H -5.1889 -3.4266 -0.3074 0
M  V30 72 H -4.5293 -3.4837 1.3158 0
M  V30 73 H -1.3708 -3.0985 -3.8144 0
M  V30 74 H -2.4063 -1.7594 -4.3425 0
M  V30 75 H -0.6725 -1.5073 -4.0726 0
M  V30 76 H -4.559 -3.2747 -2.5183 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 4 6
M  V30 36 1 17 18
M  V30 37 1 31 32
M  V30 38 1 3 36
M  V30 39 1 5 37
M  V30 40 1 5 38
M  V30 41 1 5 39
M  V30 42 1 7 40
M  V30 43 1 9 41
M  V30 44 1 10 42
M  V30 45 1 10 43
M  V30 46 1 10 44
M  V30 47 1 12 45
M  V30 48 1 12 46
M  V30 49 1 14 47
M  V30 50 1 16 48
M  V30 51 1 16 49
M  V30 52 1 19 50
M  V30 53 1 20 51
M  V30 54 1 20 52
M  V30 55 1 21 53
M  V30 56 1 21 54
M  V30 57 1 21 55
M  V30 58 1 22 56
M  V30 59 1 24 57
M  V30 60 1 24 58
M  V30 61 1 26 59
M  V30 62 1 26 60
M  V30 63 1 26 61
M  V30 64 1 27 62
M  V30 65 1 27 63
M  V30 66 1 27 64
M  V30 67 1 28 65
M  V30 68 1 28 66
M  V30 69 1 30 67
M  V30 70 1 31 68
M  V30 71 1 32 69
M  V30 72 1 33 70
M  V30 73 1 33 71
M  V30 74 1 33 72
M  V30 75 1 34 73
M  V30 76 1 34 74
M  V30 77 1 34 75
M  V30 78 1 35 76
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 9 14 18 19 30 31 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448013

>  <DATABASE_ID>
DB03010

>  <SMILES>
[H]\C(=C(\C)[C@]1([H])C[C@]2([H])O[C@]2(C)CCC[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C(C)(C)[C@@]([H])(O)CC(=O)O1)C1=CSC(C)=N1

$$$$
DB02847
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6003 -0.6856 -0.2284 0
M  V30 2 C -0.4874 0.1967 0.0177 0 CFG=2
M  V30 3 C 0.8385 -0.6233 0.0047 0 CFG=2
M  V30 4 C -0.7312 0.8677 1.4042 0
M  V30 5 C -0.5009 1.297 -1.0548 0
M  V30 6 O 1.9708 0.2024 0.2838 0
M  V30 7 C 1.0994 -1.3827 -1.2962 0
M  V30 8 N -0.9888 -0.0878 2.4912 0
M  V30 9 H -1.6342 -0.8806 -1.1802 0
M  V30 10 H 0.7936 -1.3788 0.7976 0
M  V30 11 H 0.1069 1.5166 1.6808 0
M  V30 12 H -1.6225 1.5037 1.3413 0
M  V30 13 H -0.4141 0.8776 -2.0623 0
M  V30 14 H -1.4548 1.8378 -1.0401 0
M  V30 15 H 0.3052 2.0222 -0.9067 0
M  V30 16 H 2.2034 0.6951 -0.5215 0
M  V30 17 H 1.2482 -0.7009 -2.1395 0
M  V30 18 H 2.0241 -1.9646 -1.2092 0
M  V30 19 H 0.2849 -2.0719 -1.5356 0
M  V30 20 H -0.1382 -0.6166 2.6787 0
M  V30 21 H -1.6593 -0.771 2.1271 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 1 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 7 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 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>
445278

>  <DATABASE_ID>
DB02847

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

$$$$
DB02932
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.811 2.9647 -0.4113 0
M  V30 2 O -2.7738 4.0324 -0.604 0
M  V30 3 O -0.5861 2.938 -1.1959 0
M  V30 4 C -2.6872 1.4521 -0.7152 0
M  V30 5 C -1.3299 2.9725 1.2989 0
M  V30 6 C -2.1592 0.5041 -1.6004 0
M  V30 7 C -3.9279 1.2468 -0.0997 0
M  V30 8 C 0.0296 2.3177 1.5557 0 CFG=2
M  V30 9 C -2.8643 -0.6755 -1.8398 0
M  V30 10 C -4.6254 0.0637 -0.3459 0
M  V30 11 O 1.0945 3.0126 0.8911 0
M  V30 12 C 0.0042 0.8207 1.1864 0
M  V30 13 C 0.3574 2.4 3.0521 0
M  V30 14 C -4.0862 -0.8868 -1.2079 0
M  V30 15 O -0.9891 0.1352 1.4013 0
M  V30 16 N 1.2075 0.3959 0.6558 0
M  V30 17 F -4.7592 -2.0209 -1.4408 0
M  V30 18 C 1.5397 -0.8862 0.1871 0
M  V30 19 C 2.8554 -1.0882 -0.2472 0
M  V30 20 C 0.6379 -1.9469 0.1202 0
M  V30 21 C 3.2817 -2.338 -0.7421 0
M  V30 22 C 1.0443 -3.193 -0.3687 0
M  V30 23 C 2.3605 -3.3966 -0.7999 0
M  V30 24 C 4.7074 -2.5246 -1.1998 0
M  V30 25 C 2.7309 -4.6938 -1.2937 0
M  V30 26 F 5.4615 -1.3966 -1.0728 0
M  V30 27 F 5.36 -3.4848 -0.4937 0
M  V30 28 F 4.7916 -2.878 -2.5092 0
M  V30 29 N 3.0268 -5.7414 -1.6929 0
M  V30 30 H -1.2751 4.0344 1.5697 0
M  V30 31 H -2.1387 2.5221 1.8824 0
M  V30 32 H -1.2085 0.6689 -2.1016 0
M  V30 33 H -4.3597 1.9972 0.5581 0
M  V30 34 H -2.4728 -1.4292 -2.5159 0
M  V30 35 H -5.5872 -0.1228 0.1222 0
M  V30 36 H 0.8502 3.1105 -0.0579 0
M  V30 37 H 1.3328 1.9468 3.2653 0
M  V30 38 H -0.3928 1.8849 3.6618 0
M  V30 39 H 0.4191 3.4434 3.3823 0
M  V30 40 H 1.9245 1.1185 0.6075 0
M  V30 41 H 3.5706 -0.2664 -0.2026 0
M  V30 42 H -0.3952 -1.8427 0.4397 0
M  V30 43 H 0.3179 -4.0047 -0.4075 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 3 25 29
M  V30 29 1 10 14
M  V30 30 1 22 23
M  V30 31 1 5 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 7 33
M  V30 35 1 9 34
M  V30 36 1 10 35
M  V30 37 1 11 36
M  V30 38 1 13 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 16 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
56069

>  <DATABASE_ID>
DB02932

>  <SMILES>
C[C@](O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

$$$$
DB02844
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7507 0.7954 0.3181 0
M  V30 2 C 2.0648 0.0344 -1.2281 0
M  V30 3 C 0.4896 2.0318 -0.157 0
M  V30 4 C 2.6974 0.739 -2.1863 0
M  V30 5 C 1.5834 -1.3918 -1.3905 0
M  V30 6 C -0.8335 1.4102 -0.6295 0 CFG=1
M  V30 7 C 3.0793 0.2693 -3.552 0
M  V30 8 C 2.6534 -2.4096 -0.9821 0
M  V30 9 O -1.4379 0.6657 0.4572 0
M  V30 10 C -1.8462 2.4857 -1.0222 0 CFG=1
M  V30 11 N 2.3709 1.0645 -4.5445 0
M  V30 12 C 2.1584 -3.842 -1.1935 0
M  V30 13 C -2.6135 1.3676 0.9075 0 CFG=2
M  V30 14 O -2.7895 1.9522 -1.9627 0
M  V30 15 C -2.5612 2.7672 0.2853 0 CFG=2
M  V30 16 C 3.1558 -4.907 -0.723 0
M  V30 17 N -2.6351 1.3895 2.3593 0
M  V30 18 O -3.8396 3.3511 0.0276 0
M  V30 19 C 4.5115 -4.8955 -1.4322 0
M  V30 20 C -3.5706 2.0381 3.1217 0
M  V30 21 C -1.771 0.7613 3.2161 0
M  V30 22 N 4.376 -5.0753 -2.8731 0
M  V30 23 N -4.604 2.7863 2.6929 0
M  V30 24 C -3.2142 1.7673 4.4326 0
M  V30 25 N -2.086 0.9749 4.4777 0
M  V30 26 C -5.3128 3.2591 3.7435 0
M  V30 27 C -4.0249 2.325 5.4352 0
M  V30 28 N -5.0856 3.0774 5.0614 0
M  V30 29 N -3.7916 2.1429 6.7783 0
M  V30 30 H 0.9036 2.6907 -0.9271 0
M  V30 31 H 0.3208 2.6387 0.7389 0
M  V30 32 H 3.0151 1.7593 -1.9741 0
M  V30 33 H 1.2748 -1.5713 -2.4273 0
M  V30 34 H 0.6746 -1.5526 -0.7955 0
M  V30 35 H -0.6719 0.7151 -1.4599 0
M  V30 36 H 2.8781 -0.7923 -3.7162 0
M  V30 37 H 4.1577 0.412 -3.6811 0
M  V30 38 H 2.9222 -2.268 0.0717 0
M  V30 39 H 3.5604 -2.2373 -1.5725 0
M  V30 40 H -1.4034 3.3756 -1.4785 0
M  V30 41 H 2.6901 0.7886 -5.472 0
M  V30 42 H 1.3814 0.8212 -4.5121 0
M  V30 43 H 1.9153 -3.9976 -2.2512 0
M  V30 44 H 1.2232 -3.9833 -0.6372 0
M  V30 45 H -3.4987 0.8045 0.5882 0
M  V30 46 H -3.5846 2.5199 -1.8786 0
M  V30 47 H -1.9736 3.4608 0.8986 0
M  V30 48 H 3.3251 -4.786 0.354 0
M  V30 49 H 2.6924 -5.8936 -0.852 0
M  V30 50 H -4.3183 3.3643 0.8862 0
M  V30 51 H 5.13 -5.7056 -1.0296 0
M  V30 52 H 5.0433 -3.9603 -1.2314 0
M  V30 53 H -0.935 0.1633 2.8715 0
M  V30 54 H 5.3031 -5.1446 -3.2908 0
M  V30 55 H 3.9126 -5.9634 -3.0624 0
M  V30 56 H -6.1789 3.8681 3.4976 0
M  V30 57 H -3.0063 1.5774 7.0677 0
M  V30 58 H -4.4216 2.5692 7.4379 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 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 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 13 15
M  V30 30 1 24 25
M  V30 31 1 27 28
M  V30 32 1 3 30
M  V30 33 1 3 31
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 5 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 7 37
M  V30 40 1 8 38
M  V30 41 1 8 39
M  V30 42 1 10 40
M  V30 43 1 11 41
M  V30 44 1 11 42
M  V30 45 1 12 43
M  V30 46 1 12 44
M  V30 47 1 13 45
M  V30 48 1 14 46
M  V30 49 1 15 47
M  V30 50 1 16 48
M  V30 51 1 16 49
M  V30 52 1 18 50
M  V30 53 1 19 51
M  V30 54 1 19 52
M  V30 55 1 21 53
M  V30 56 1 22 54
M  V30 57 1 22 55
M  V30 58 1 26 56
M  V30 59 1 29 57
M  V30 60 1 29 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54325748

>  <DATABASE_ID>
DB02844

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

$$$$
DB03226
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 F -0.3181 -0.4772 -1.8305 0
M  V30 2 C 0.4397 -0.5768 -0.717 0
M  V30 3 F 1.6581 -0.0591 -0.9853 0
M  V30 4 F 0.6102 -1.8972 -0.4626 0
M  V30 5 C -0.2176 0.1061 0.4826 0
M  V30 6 O -0.4366 1.51 0.3001 0
M  V30 7 H 0.4148 -0.0216 1.3667 0
M  V30 8 H -1.1874 -0.3605 0.6816 0
M  V30 9 H -0.8548 1.8466 1.1115 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6409

>  <DATABASE_ID>
DB03226

>  <SMILES>
OCC(F)(F)F

$$$$
DB02807
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1634 1.7844 -3.2604 0
M  V30 2 C 1.6729 1.4521 -2.201 0
M  V30 3 O 2.5576 2.2651 -1.5874 0
M  V30 4 C 1.3639 0.1753 -1.4212 0 CFG=1
M  V30 5 O 2.5433 -0.4442 -0.9164 0
M  V30 6 C 0.3959 0.5069 -0.2782 0
M  V30 7 C -0.1378 -0.7501 0.4138 0 CFG=1
M  V30 8 O 0.9646 -1.5164 0.943 0
M  V30 9 C -1.104 -0.465 1.583 0 CFG=2
M  V30 10 O -1.506 -1.7327 2.1382 0
M  V30 11 C -2.3738 0.2883 1.1861 0
M  V30 12 O -3.069 -0.4272 0.1681 0
M  V30 13 H 2.6808 3.0039 -2.2178 0
M  V30 14 H 0.9049 -0.5262 -2.1274 0
M  V30 15 H 2.2521 -1.2542 -0.4511 0
M  V30 16 H 0.9238 1.1205 0.4634 0
M  V30 17 H -0.4346 1.1035 -0.6708 0
M  V30 18 H -0.6258 -1.4031 -0.3187 0
M  V30 19 H 1.4364 -0.9502 1.5853 0
M  V30 20 H -0.5837 0.0746 2.3822 0
M  V30 21 H -0.7128 -2.3047 2.103 0
M  V30 22 H -3.0508 0.3783 2.0421 0
M  V30 23 H -2.154 1.2935 0.8172 0
M  V30 24 H -3.2252 -1.3168 0.5433 0
M  V30 END ATOM
M  V30 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 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 11 22
M  V30 22 1 11 23
M  V30 23 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289313

>  <DATABASE_ID>
DB02807

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

$$$$
DB02706
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 2.1286 -0.4091 -2.5384 0
M  V30 2 C 1.4835 1.1558 -2.2415 0
M  V30 3 C 1.8887 -0.2856 -4.2265 0
M  V30 4 C 1.4032 1.663 -0.8777 0
M  V30 5 C 1.0998 1.7561 -3.428 0
M  V30 6 C 1.3323 0.9298 -4.5666 0
M  V30 7 C 2.2772 -1.4147 -5.1306 0
M  V30 8 N 1.8347 0.9591 0.1294 0
M  V30 9 C 0.7419 3.0402 -0.7342 0
M  V30 10 N 1.1128 -2.1786 -5.5198 0
M  V30 11 C 1.7584 1.5039 1.3854 0
M  V30 12 O 1.1798 4.074 -1.1947 0
M  V30 13 O -0.4232 2.9604 -0.0765 0
M  V30 14 N 0.5194 -1.9964 -6.7114 0
M  V30 15 C 0.4855 -3.1729 -4.8396 0
M  V30 16 O 1.9892 2.6805 1.6421 0
M  V30 17 C 1.3667 0.4931 2.4587 0 CFG=1
M  V30 18 N -0.4729 -2.8765 -6.7367 0
M  V30 19 N -0.5047 -3.6178 -5.5782 0
M  V30 20 C 1.95 0.8857 3.8213 0
M  V30 21 C -0.1721 0.4237 2.4881 0
M  V30 22 S 3.767 0.7431 3.8706 0
M  V30 23 C -0.705 -0.7818 3.2678 0
M  V30 24 C -2.2093 -0.8633 3.1878 0
M  V30 25 C -3.0082 -0.1991 4.1281 0
M  V30 26 C -2.8278 -1.5792 2.154 0
M  V30 27 C -4.4 -0.2591 4.0413 0
M  V30 28 C -4.2197 -1.6375 2.0689 0
M  V30 29 C -5.0052 -0.9785 3.0127 0
M  V30 30 H 0.6713 2.7504 -3.4969 0
M  V30 31 H 1.0953 1.2172 -5.586 0
M  V30 32 H 2.754 -1.0331 -6.0408 0
M  V30 33 H 2.9815 -2.1067 -4.6552 0
M  V30 34 H -0.7238 3.8908 -0.0014 0
M  V30 35 H 0.7708 -3.5193 -3.8579 0
M  V30 36 H 1.7623 -0.4877 2.1627 0
M  V30 37 H 1.6773 1.9098 4.0978 0
M  V30 38 H 1.5729 0.224 4.6057 0
M  V30 39 H -0.5773 1.3541 2.9088 0
M  V30 40 H -0.554 0.3735 1.4594 0
M  V30 41 H 4.0238 1.8163 3.1038 0
M  V30 42 H -0.2697 -1.709 2.8747 0
M  V30 43 H -0.4091 -0.7306 4.3216 0
M  V30 44 H -2.5518 0.3687 4.9355 0
M  V30 45 H -2.2291 -2.0962 1.4077 0
M  V30 46 H -5.0127 0.2558 4.7767 0
M  V30 47 H -4.6914 -2.1973 1.2656 0
M  V30 48 H -6.089 -1.0253 2.9461 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 7 10
M  V30 10 1 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 11 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 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 2 27 29
M  V30 29 1 5 6
M  V30 30 1 18 19
M  V30 31 1 28 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 7 32
M  V30 35 1 7 33
M  V30 36 1 13 34
M  V30 37 1 15 35
M  V30 38 1 17 36
M  V30 39 1 20 37
M  V30 40 1 20 38
M  V30 41 1 21 39
M  V30 42 1 21 40
M  V30 43 1 22 41
M  V30 44 1 23 42
M  V30 45 1 23 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 50 1 29 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288784

>  <DATABASE_ID>
DB02706

>  <SMILES>
[H][C@](CS)(CCC1=CC=CC=C1)C(=O)N=C(C(O)=O)C1=CC=C(CN2C=NN=N2)S1

$$$$
DB02857
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1515 1.9942 2.7928 0
M  V30 2 C 3.4702 1.7818 1.7956 0
M  V30 3 N 3.9824 1.9049 0.4979 0
M  V30 4 C 2.0609 1.3747 1.8778 0
M  V30 5 C 3.2226 1.664 -0.5311 0
M  V30 6 N 1.2484 1.1529 2.9688 0
M  V30 7 C 1.357 1.1509 0.7256 0
M  V30 8 N 1.905 1.2853 -0.4902 0
M  V30 9 N 3.7171 1.7784 -1.7806 0
M  V30 10 C 0.0775 0.8159 2.459 0
M  V30 11 N 0.0986 0.7817 1.0846 0
M  V30 12 C -1.0153 0.4805 0.2021 0 CFG=2
M  V30 13 O -2.0717 -0.161 0.9523 0
M  V30 14 C -0.6442 -0.4673 -0.9456 0 CFG=2
M  V30 15 C -2.5492 -1.2923 0.1931 0 CFG=1
M  V30 16 O -0.1603 0.2251 -2.1045 0
M  V30 17 C -1.9685 -1.155 -1.2136 0 CFG=1
M  V30 18 C -2.1115 -2.5764 0.9034 0
M  V30 19 O -2.7536 -0.255 -2.0186 0
M  V30 20 O -2.5188 -3.7129 0.1567 0
M  V30 21 H 1.4101 1.0839 -1.3585 0
M  V30 22 H 3.18 1.6023 -2.6142 0
M  V30 23 H 4.6853 2.0575 -1.8773 0
M  V30 24 H -0.8118 0.5903 3.0349 0
M  V30 25 H -1.3879 1.445 -0.1636 0
M  V30 26 H 0.1114 -1.1982 -0.6351 0
M  V30 27 H -3.6435 -1.2435 0.1637 0
M  V30 28 H -0.9722 0.4533 -2.6121 0
M  V30 29 H -1.8661 -2.0888 -1.7725 0
M  V30 30 H -1.0253 -2.6088 1.0394 0
M  V30 31 H -2.5637 -2.6222 1.9004 0
M  V30 32 H -3.6211 -0.682 -2.1562 0
M  V30 33 H -2.3054 -4.4988 0.693 0
M  V30 END ATOM
M  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 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 7 8
M  V30 21 1 10 11
M  V30 22 1 15 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 15 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 18 30
M  V30 33 1 18 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6802

>  <DATABASE_ID>
DB02857

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

$$$$
DB02935
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6891 0.536 -0.3062 0
M  V30 2 C 0.1499 -0.5459 -0.725 0
M  V30 3 C -0.6273 0.7944 1.0966 0
M  V30 4 C 0.2526 -0.5435 -2.2504 0
M  V30 5 C -1.3503 -0.2682 1.928 0
M  V30 6 O 1.1716 0.4749 -2.6614 0
M  V30 7 O -1.4386 0.0824 3.3096 0
M  V30 8 C 1.2269 0.5892 -4.0764 0
M  V30 9 C -0.2227 -0.1156 4.0178 0
M  V30 10 H -0.3051 -1.4854 -0.397 0
M  V30 11 H 1.1455 -0.4398 -0.2799 0
M  V30 12 H -1.1063 1.7647 1.2699 0
M  V30 13 H 0.416 0.9143 1.4084 0
M  V30 14 H 0.6341 -1.5111 -2.5937 0
M  V30 15 H -0.7294 -0.3527 -2.6977 0
M  V30 16 H -2.3745 -0.3732 1.5525 0
M  V30 17 H -0.8854 -1.2545 1.8199 0
M  V30 18 H 1.9524 1.3663 -4.3311 0
M  V30 19 H 0.2503 0.8792 -4.4758 0
M  V30 20 H 1.5528 -0.3542 -4.5247 0
M  V30 21 H -0.403 0.1052 5.0735 0
M  V30 22 H 0.5557 0.5606 3.6554 0
M  V30 23 H 0.1088 -1.1548 3.9331 0
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 2 10
M  V30 10 1 2 11
M  V30 11 1 3 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8150

>  <DATABASE_ID>
DB02935

>  <SMILES>
COCCOCCOC

$$$$
DB02622
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 0.1584 2.3788 -0.1584 0
M  V30 2 C 0.5398 1.5661 -0.9811 0
M  V30 3 O 1.5242 1.8621 -1.8515 0
M  V30 4 C 0.0177 0.191 -1.1773 0
M  V30 5 C -0.5448 -0.5416 -0.1159 0
M  V30 6 C -0.0044 -0.3471 -2.4751 0
M  V30 7 N -0.5391 -0.1131 1.2219 0
M  V30 8 C -1.1612 -1.7724 -0.3756 0
M  V30 9 C -0.596 -1.588 -2.7174 0
M  V30 10 C 0.6058 0.2761 1.8973 0
M  V30 11 C -1.1812 -2.2952 -1.6701 0
M  V30 12 O 1.7501 0.2496 1.4699 0
M  V30 13 C 0.2898 0.7362 3.3426 0
M  V30 14 O -0.8201 0.6351 3.837 0
M  V30 15 O 1.3342 1.2394 4.0047 0
M  V30 16 H 1.8255 2.7496 -1.5658 0
M  V30 17 H 0.4231 0.2069 -3.3081 0
M  V30 18 H -1.4019 -0.1514 1.7571 0
M  V30 19 H -1.6069 -2.3489 0.4317 0
M  V30 20 H -0.6086 -1.9959 -3.7254 0
M  V30 21 H -1.6473 -3.2594 -1.8593 0
M  V30 22 H 0.9878 1.4925 4.883 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 2 13 14
M  V30 14 1 13 15
M  V30 15 1 9 11
M  V30 16 1 3 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 11 21
M  V30 22 1 15 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444764

>  <DATABASE_ID>
DB02622

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

$$$$
DB03109
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.1007 3.3838 -0.393 0
M  V30 2 C 0.3341 2.9159 0.4421 0
M  V30 3 N -0.2103 1.6633 0.3381 0
M  V30 4 C -0.0594 3.6572 1.6895 0
M  V30 5 C 0.1143 0.7573 -0.7692 0 CFG=1
M  V30 6 C 1.4501 0.0243 -0.5251 0 CFG=1
M  V30 7 C -1.0064 -0.2735 -0.9963 0 CFG=2
M  V30 8 O 1.3684 -0.9217 0.5367 0
M  V30 9 O 1.8949 -0.6152 -1.7107 0
M  V30 10 O -2.2944 0.37 -1.0765 0
M  V30 11 C -1.0585 -1.2917 0.1465 0 CFG=1
M  V30 12 C 0.3231 -1.9022 0.4374 0 CFG=1
M  V30 13 O -1.5525 -0.6071 1.3215 0
M  V30 14 C 0.6874 -3.0187 -0.5549 0
M  V30 15 O -0.1713 -4.1451 -0.3987 0
M  V30 16 H -0.7127 1.2565 1.125 0
M  V30 17 H -1.0366 3.3267 2.0528 0
M  V30 18 H -0.1145 4.7275 1.4726 0
M  V30 19 H 0.6912 3.479 2.4638 0
M  V30 20 H 0.1984 1.3743 -1.673 0
M  V30 21 H 2.2154 0.756 -0.2422 0
M  V30 22 H -0.8432 -0.7928 -1.9472 0
M  V30 23 H 2.866 -0.6278 -1.6465 0
M  V30 24 H -2.1847 1.1561 -1.643 0
M  V30 25 H -1.7975 -2.0717 -0.0687 0
M  V30 26 H 0.27 -2.359 1.4339 0
M  V30 27 H -2.4138 -0.2401 1.0288 0
M  V30 28 H 0.5958 -2.6874 -1.5922 0
M  V30 29 H 1.7233 -3.3447 -0.4114 0
M  V30 30 H 0.0494 -4.5628 0.4528 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 11 12
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 6 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445246

>  <DATABASE_ID>
DB03109

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

$$$$
DB03346
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.2842 1.2838 1.027 0
M  V30 2 C 2.7605 0.5301 1.3264 0
M  V30 3 C 2.5061 -0.1489 2.5176 0
M  V30 4 C 1.7722 0.6119 0.3389 0
M  V30 5 O 3.4783 -0.225 3.4812 0
M  V30 6 C 1.2587 -0.7443 2.7126 0
M  V30 7 C 0.5118 0.0165 0.5222 0
M  V30 8 Cl 0.9146 -1.5898 4.1775 0
M  V30 9 C 0.2709 -0.6642 1.7274 0
M  V30 10 C -0.5255 0.1045 -0.5188 0
M  V30 11 C -0.9124 1.3471 -1.0507 0
M  V30 12 C -1.1571 -1.0504 -1.0098 0
M  V30 13 C -1.8982 1.4343 -2.0403 0
M  V30 14 C -2.1408 -0.9615 -1.9983 0
M  V30 15 Cl -2.3216 2.9958 -2.6416 0
M  V30 16 C -2.5158 0.2787 -2.5175 0
M  V30 17 Cl -2.8864 -2.409 -2.571 0
M  V30 18 O -3.4805 0.3709 -3.4872 0
M  V30 19 H 1.9951 1.1381 -0.5882 0
M  V30 20 H 3.1173 -0.7296 4.2337 0
M  V30 21 H -0.6984 -1.1263 1.9076 0
M  V30 22 H -0.4502 2.2629 -0.6843 0
M  V30 23 H -0.8731 -2.0301 -0.6289 0
M  V30 24 H -3.7883 -0.5314 -3.6922 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 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 1 16 18
M  V30 18 1 7 9
M  V30 19 1 14 16
M  V30 20 1 4 19
M  V30 21 1 5 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 18 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
97032

>  <DATABASE_ID>
DB03346

>  <SMILES>
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1

$$$$
DB02810
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.4659 2.7202 -0.4659 0
M  V30 2 C 0.7342 2.3028 0.649 0
M  V30 3 O 1.2675 3.1383 1.5682 0
M  V30 4 C 0.537 0.8973 1.212 0
M  V30 5 N -0.0467 -0.0323 0.2176 0
M  V30 6 C -1.4711 0.2575 -0.0515 0
M  V30 7 C 0.137 -1.4342 0.6615 0
M  V30 8 C -1.9034 -0.362 -1.3808 0
M  V30 9 C 1.5207 -1.9244 0.2331 0
M  V30 10 O -1.2247 -1.0121 -2.1624 0
M  V30 11 O -3.2077 -0.131 -1.6448 0
M  V30 12 O 2.3509 -2.3818 1.0105 0
M  V30 13 N 1.7542 -1.8401 -1.1108 0
M  V30 14 H 1.3625 3.9857 1.0838 0
M  V30 15 H -0.0945 0.9565 2.1061 0
M  V30 16 H 1.5359 0.5506 1.5033 0
M  V30 17 H -2.1095 -0.1248 0.7533 0
M  V30 18 H -1.6438 1.334 -0.1521 0
M  V30 19 H -0.5839 -2.1132 0.19 0
M  V30 20 H 0.0207 -1.5416 1.7464 0
M  V30 21 H -3.3485 -0.5519 -2.5192 0
M  V30 22 H 1.0651 -1.4085 -1.7219 0
M  V30 23 H 2.6421 -2.139 -1.4848 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 11 21
M  V30 21 1 13 22
M  V30 22 1 13 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
117765

>  <DATABASE_ID>
DB02810

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

$$$$
DB03316
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 1.0194 -0.7057 0.7057 0
M  V30 2 C 1.1639 0.6687 0.3177 0
M  V30 3 C 0.1784 -1.3937 -0.2322 0
M  V30 4 C -0.2025 1.3467 0.2244 0
M  V30 5 C -1.1881 -0.7157 -0.3255 0
M  V30 6 O -1.0436 0.6587 -0.7134 0
M  V30 7 H 1.6853 0.705 -0.6457 0
M  V30 8 H 1.7875 1.168 1.0653 0
M  V30 9 H 0.069 -2.4282 0.1063 0
M  V30 10 H 0.6789 -1.4012 -1.2073 0
M  V30 11 H -0.7031 1.3543 1.1997 0
M  V30 12 H -0.0933 2.3813 -0.1139 0
M  V30 13 H -1.7096 -0.7519 0.638 0
M  V30 14 H -1.8118 -1.2149 -1.0729 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 6
M  V30 7 1 2 7
M  V30 8 1 2 8
M  V30 9 1 3 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 5 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
31275

>  <DATABASE_ID>
DB03316

>  <SMILES>
C1COCCO1

$$$$
DB03278
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 0.8421 -1.0718 -1.0718 0
M  V30 2 C 0.3146 0.2334 -0.7677 0 CFG=2
M  V30 3 C -0.3533 0.2107 0.6101 0 CFG=1
M  V30 4 C -0.6712 0.6032 -1.8804 0
M  V30 5 O -1.3303 -0.8458 0.6357 0
M  V30 6 C 0.6552 -0.0519 1.7322 0
M  V30 7 O 0.025 0.649 -3.1278 0
M  V30 8 O -0.0608 -0.086 2.9707 0
M  V30 9 H 0.1244 -1.6944 -0.8297 0
M  V30 10 H 1.1599 0.9303 -0.7817 0
M  V30 11 H -0.8857 1.1493 0.8021 0
M  V30 12 H -1.1228 1.5839 -1.7053 0
M  V30 13 H -1.4652 -0.1435 -1.981 0
M  V30 14 H -1.5844 -0.9194 1.5798 0
M  V30 15 H 1.4098 0.7386 1.7817 0
M  V30 16 H 1.1437 -1.0239 1.6114 0
M  V30 17 H 0.5956 -0.1448 -3.1354 0
M  V30 18 H 0.5973 -0.2543 3.669 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 1 9
M  V30 9 1 2 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445969

>  <DATABASE_ID>
DB03278

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

$$$$
DB02851
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.7458 1.8568 -0.4841 0
M  V30 2 C 1.4677 0.9691 0.108 0
M  V30 3 C 0.1529 0.6352 -0.6131 0 CFG=1
M  V30 4 C 1.4306 0.4071 1.5152 0
M  V30 5 C -0.1591 -0.7438 0.0498 0
M  V30 6 C -0.8724 1.5869 0.0568 0
M  V30 7 C 0.1381 0.6721 -2.1265 0
M  V30 8 C -0.0045 -0.1731 1.487 0 CFG=2
M  V30 9 C 0.8408 -1.8655 -0.2996 0
M  V30 10 C -1.5647 -1.309 -0.2389 0
M  V30 11 C -0.9867 1.0255 1.4922 0
M  V30 12 H 1.5573 1.1863 2.2722 0
M  V30 13 H 2.1895 -0.3688 1.6478 0
M  V30 14 H -0.5298 2.6281 0.0718 0
M  V30 15 H -1.8457 1.5674 -0.4453 0
M  V30 16 H 0.31 1.6872 -2.5008 0
M  V30 17 H -0.8267 0.3399 -2.5229 0
M  V30 18 H 0.9152 0.0286 -2.5519 0
M  V30 19 H -0.1916 -0.883 2.2965 0
M  V30 20 H 0.682 -2.2214 -1.3241 0
M  V30 21 H 0.7067 -2.7194 0.3742 0
M  V30 22 H 1.8899 -1.5651 -0.2377 0
M  V30 23 H -2.3779 -0.596 -0.0864 0
M  V30 24 H -1.6404 -1.6511 -1.2773 0
M  V30 25 H -1.7685 -2.1693 0.4091 0
M  V30 26 H -0.7235 1.7781 2.2431 0
M  V30 27 H -2.0119 0.7012 1.7002 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 5 8
M  V30 12 1 8 11
M  V30 13 1 4 12
M  V30 14 1 4 13
M  V30 15 1 6 14
M  V30 16 1 6 15
M  V30 17 1 7 16
M  V30 18 1 7 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 9 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 11 26
M  V30 28 1 11 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
1714210

>  <DATABASE_ID>
DB02851

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

$$$$
DB02914
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.8042 0.0778 -0.7783 0
M  V30 2 C -3.8855 0.521 -1.7047 0
M  V30 3 C -1.5368 0.5085 -0.9949 0
M  V30 4 C -3.2488 -0.8523 0.393 0
M  V30 5 C -5.1634 0.1221 -1.5617 0
M  V30 6 C -3.5775 1.4977 -2.8187 0
M  V30 7 C -0.3695 0.3753 -0.1461 0
M  V30 8 C -4.4954 -1.6878 -0.0127 0
M  V30 9 C -3.5837 0.0113 1.6274 0
M  V30 10 C -2.1986 -1.9176 0.8053 0
M  V30 11 C -5.6434 -0.8492 -0.5412 0
M  V30 12 C 0.9207 0.3667 -0.5444 0
M  V30 13 C 1.9657 0.3018 0.4814 0
M  V30 14 C 1.3563 0.3901 -1.9894 0
M  V30 15 C 3.2938 0.3255 0.2747 0
M  V30 16 C 4.253 0.2577 1.3613 0
M  V30 17 C 5.6005 0.2735 1.2732 0
M  V30 18 C 6.3739 0.1941 2.5139 0
M  V30 19 C 6.3768 0.3673 -0.0173 0
M  V30 20 C 7.7087 0.1965 2.6277 0
M  V30 21 H -1.3264 1.1142 -1.8722 0
M  V30 22 H -5.9305 0.5072 -2.2303 0
M  V30 23 H -3.1579 2.4272 -2.4188 0
M  V30 24 H -2.8747 1.06 -3.5356 0
M  V30 25 H -4.4731 1.776 -3.3862 0
M  V30 26 H -0.5857 0.3554 0.9189 0
M  V30 27 H -4.8589 -2.28 0.8375 0
M  V30 28 H -4.2076 -2.4137 -0.7876 0
M  V30 29 H -2.6963 0.5286 2.008 0
M  V30 30 H -3.9766 -0.6053 2.4439 0
M  V30 31 H -4.3316 0.7794 1.4031 0
M  V30 32 H -2.6562 -2.7052 1.4172 0
M  V30 33 H -1.7576 -2.4037 -0.0722 0
M  V30 34 H -1.3929 -1.5111 1.4206 0
M  V30 35 H -6.3884 -1.5134 -0.9943 0
M  V30 36 H -6.1484 -0.3107 0.268 0
M  V30 37 H 1.608 0.2327 1.509 0
M  V30 38 H 0.5245 0.3173 -2.6952 0
M  V30 39 H 1.8938 1.318 -2.2126 0
M  V30 40 H 2.0128 -0.4595 -2.2083 0
M  V30 41 H 3.681 0.4008 -0.734 0
M  V30 42 H 3.8012 0.1864 2.3515 0
M  V30 43 H 5.8018 0.1264 3.4396 0
M  V30 44 H 5.7481 0.4224 -0.9081 0
M  V30 45 H 7.0048 1.2652 -0.0222 0
M  V30 46 H 7.0192 -0.5114 -0.1426 0
M  V30 47 H 8.3766 0.26 1.7764 0
M  V30 48 H 8.1722 0.1327 3.6077 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 2 7 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 8 11
M  V30 21 1 3 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 8 27
M  V30 28 1 8 28
M  V30 29 1 9 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 10 33
M  V30 34 1 10 34
M  V30 35 1 11 35
M  V30 36 1 11 36
M  V30 37 1 13 37
M  V30 38 1 14 38
M  V30 39 1 14 39
M  V30 40 1 14 40
M  V30 41 1 15 41
M  V30 42 1 16 42
M  V30 43 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287678

>  <DATABASE_ID>
DB02914

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

$$$$
DB03303
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 -4.0365 -1.4734 0.6201 0
M  V30 2 C -3.2758 -0.5229 0.4996 0
M  V30 3 O -3.7282 0.6554 0.0336 0
M  V30 4 C -1.8065 -0.5181 0.9178 0 CFG=1
M  V30 5 O -1.3872 -1.8521 1.2291 0
M  V30 6 C -0.9073 0.0354 -0.1883 0
M  V30 7 C 0.557 0.1537 0.2572 0 CFG=2
M  V30 8 O 0.6192 1.0666 1.3567 0
M  V30 9 C 1.4507 0.6562 -0.899 0 CFG=2
M  V30 10 O 1.4657 -0.3205 -1.9501 0
M  V30 11 C 2.9007 0.9038 -0.4617 0
M  V30 12 O 3.48 -0.2911 0.0586 0
M  V30 13 H -4.676 0.4922 -0.156 0
M  V30 14 H -1.7332 0.0739 1.836 0
M  V30 15 H -2.1625 -2.3033 1.6165 0
M  V30 16 H -1.2687 1.026 -0.4908 0
M  V30 17 H -0.9727 -0.6203 -1.0652 0
M  V30 18 H 0.9044 -0.8291 0.5978 0
M  V30 19 H 1.3989 0.805 1.8829 0
M  V30 20 H 1.0426 1.5907 -1.3026 0
M  V30 21 H 1.8599 0.1023 -2.7336 0
M  V30 22 H 3.509 1.2098 -1.3191 0
M  V30 23 H 2.9679 1.683 0.3027 0
M  V30 24 H 3.2157 -1.0082 -0.5509 0
M  V30 END ATOM
M  V30 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 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 11 22
M  V30 22 1 11 23
M  V30 23 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
152990

>  <DATABASE_ID>
DB03303

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

$$$$
DB03321
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 2.0461 4.0955 0.5505 0
M  V30 2 C 2.6565 3.0718 0.2903 0
M  V30 3 O 3.9976 3.0738 0.2003 0
M  V30 4 C 2.0288 1.7395 0.0538 0
M  V30 5 O 0.6504 1.6976 0.1394 0
M  V30 6 C 2.7701 0.6568 -0.2317 0
M  V30 7 C 0.0783 0.391 0.3525 0 CFG=2
M  V30 8 C 2.1762 -0.6809 -0.5276 0 CFG=1
M  V30 9 C 0.6229 -0.6302 -0.6717 0 CFG=1
M  V30 10 C -1.4559 0.5719 0.252 0 CFG=2
M  V30 11 N 2.846 -1.2375 -1.7081 0
M  V30 12 N 0.0292 -1.9653 -0.4945 0
M  V30 13 O -1.7964 1.1101 -1.0341 0
M  V30 14 C -2.0038 1.5072 1.354 0 CFG=2
M  V30 15 C -0.0183 -2.8927 -1.5076 0
M  V30 16 O -1.5638 1.0576 2.6458 0
M  V30 17 C -3.539 1.5363 1.3688 0
M  V30 18 O 0.5007 -2.7205 -2.6047 0
M  V30 19 C -0.7136 -4.1724 -1.133 0
M  V30 20 O -4.0523 0.2798 1.8153 0
M  V30 21 H 4.2411 4.0069 0.3718 0
M  V30 22 H 3.8554 0.7209 -0.2655 0
M  V30 23 H 0.3361 0.0578 1.3671 0
M  V30 24 H 2.4253 -1.337 0.3167 0
M  V30 25 H 0.3804 -0.2831 -1.6858 0
M  V30 26 H -1.939 -0.4068 0.3422 0
M  V30 27 H 2.3497 -2.0962 -1.9804 0
M  V30 28 H 2.6647 -0.6299 -2.5093 0
M  V30 29 H -0.3236 -2.2304 0.4171 0
M  V30 30 H -1.2092 1.8751 -1.1884 0
M  V30 31 H -1.6341 2.5266 1.1912 0
M  V30 32 H -1.7009 1.8008 3.263 0
M  V30 33 H -3.891 2.2908 2.0802 0
M  V30 34 H -3.9602 1.7645 0.3859 0
M  V30 35 H 0.0072 -4.8507 -0.6693 0
M  V30 36 H -1.1279 -4.6377 -2.0315 0
M  V30 37 H -1.532 -3.9812 -0.4331 0
M  V30 38 H -3.4865 0.0109 2.5641 0
M  V30 END ATOM
M  V30 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 1 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 8 9
M  V30 21 1 3 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 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 14 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 19 35
M  V30 36 1 19 36
M  V30 37 1 19 37
M  V30 38 1 20 38
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>
445533

>  <DATABASE_ID>
DB03321

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

$$$$
DB02582
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.5067 -2.8445 -1.1054 0
M  V30 2 C 4.2049 -1.8427 0.3908 0
M  V30 3 C 3.1178 -0.7869 0.1643 0 CFG=1
M  V30 4 N 1.8017 -1.3931 -0.0771 0
M  V30 5 C 2.9913 0.1139 1.4079 0
M  V30 6 C 0.8296 -0.7342 -0.7932 0
M  V30 7 O 3.4373 -0.2019 2.5077 0
M  V30 8 N 2.292 1.2765 1.1825 0
M  V30 9 O 1.0037 0.3825 -1.2692 0
M  V30 10 C -0.4677 -1.51 -0.8992 0
M  V30 11 C 2.0013 2.2419 2.2276 0 CFG=1
M  V30 12 C -1.5262 -0.7546 -1.7016 0
M  V30 13 C 2.2331 3.6691 1.7044 0
M  V30 14 C 0.5671 2.0309 2.6782 0
M  V30 15 C -2.8367 -1.5428 -1.7735 0
M  V30 16 O 2.0772 4.0584 0.5553 0
M  V30 17 O 2.6 4.5414 2.6683 0
M  V30 18 C 0.2833 1.5726 3.9112 0
M  V30 19 C -0.5361 2.3478 1.7031 0
M  V30 20 C -3.9001 -0.8855 -2.6659 0 CFG=2
M  V30 21 N -4.3803 0.4003 -2.1259 0
M  V30 22 C -5.0821 -1.8514 -2.8053 0
M  V30 23 O -6.0571 -1.9241 -2.072 0
M  V30 24 O -4.9365 -2.7128 -3.8331 0
M  V30 25 H 3.2236 -3.1525 -1.3449 0
M  V30 26 H 3.9204 -2.5282 1.1971 0
M  V30 27 H 5.1507 -1.3704 0.6766 0
M  V30 28 H 3.3846 -0.1473 -0.6869 0
M  V30 29 H 1.5575 -2.2325 0.4344 0
M  V30 30 H 1.9198 1.4557 0.2485 0
M  V30 31 H -0.8334 -1.7037 0.1161 0
M  V30 32 H -0.2524 -2.4754 -1.3718 0
M  V30 33 H 2.7072 2.0799 3.0514 0
M  V30 34 H -1.1523 -0.5654 -2.7154 0
M  V30 35 H -1.6968 0.2238 -1.2379 0
M  V30 36 H -2.6237 -2.5497 -2.1565 0
M  V30 37 H -3.2352 -1.6849 -0.7598 0
M  V30 38 H 2.6817 5.3965 2.1964 0
M  V30 39 H 1.0703 1.3303 4.621 0
M  V30 40 H -0.7386 1.418 4.2442 0
M  V30 41 H -0.5364 3.4123 1.4497 0
M  V30 42 H -1.5236 2.1114 2.1147 0
M  V30 43 H -0.4229 1.7683 0.7827 0
M  V30 44 H -3.4974 -0.6946 -3.6671 0
M  V30 45 H -4.8998 0.2244 -1.2638 0
M  V30 46 H -3.5979 1.0041 -1.8867 0
M  V30 47 H -5.7606 -3.2432 -3.8082 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 1 25
M  V30 25 1 2 26
M  V30 26 1 2 27
M  V30 27 1 3 28
M  V30 28 1 4 29
M  V30 29 1 8 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 12 34
M  V30 34 1 12 35
M  V30 35 1 15 36
M  V30 36 1 15 37
M  V30 37 1 17 38
M  V30 38 1 18 39
M  V30 39 1 18 40
M  V30 40 1 19 41
M  V30 41 1 19 42
M  V30 42 1 19 43
M  V30 43 1 20 44
M  V30 44 1 21 45
M  V30 45 1 21 46
M  V30 46 1 24 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 11 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
131704210

>  <DATABASE_ID>
DB02582

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

$$$$
DB02801
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2957 2.3749 1.4244 0
M  V30 2 C 1.8862 1.2681 1.0979 0
M  V30 3 O 2.5952 0.1649 1.4068 0
M  V30 4 C 0.5351 1.0007 0.3962 0 CFG=2
M  V30 5 O -0.0119 2.2329 -0.0844 0
M  V30 6 C -0.4516 0.4736 1.4107 0
M  V30 7 C 0.7205 0.0778 -0.8193 0
M  V30 8 C -1.2395 -0.5929 1.1905 0
M  V30 9 C -0.6163 -0.5184 -1.2571 0 CFG=2
M  V30 10 C -1.2506 -1.3338 -0.11 0 CFG=2
M  V30 11 O -0.4235 -1.3841 -2.3848 0
M  V30 12 O -2.6044 -1.6334 -0.4408 0
M  V30 13 H 3.3872 0.504 1.8751 0
M  V30 14 H 0.2457 2.921 0.5593 0
M  V30 15 H -0.519 0.9903 2.3654 0
M  V30 16 H 1.1614 0.6322 -1.6582 0
M  V30 17 H 1.4191 -0.742 -0.6079 0
M  V30 18 H -1.9192 -0.9397 1.9642 0
M  V30 19 H -1.3072 0.2693 -1.5839 0
M  V30 20 H -0.7348 -2.2933 0.0134 0
M  V30 21 H -0.0958 -0.8283 -3.1144 0
M  V30 22 H -2.5655 -2.0054 -1.342 0
M  V30 END ATOM
M  V30 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 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 9 10
M  V30 13 1 3 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445905

>  <DATABASE_ID>
DB02801

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

$$$$
DB03203
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.8609 -1.5429 -6.7255 0
M  V30 2 C -3.3074 -2.0219 -5.5009 0 CFG=2
M  V30 3 C -2.299 -0.9867 -5.0806 0
M  V30 4 C -2.674 -3.4405 -5.6866 0 CFG=1
M  V30 5 C -2.3075 -0.3476 -3.899 0
M  V30 6 N -1.8771 -3.9026 -4.5301 0
M  V30 7 C -3.7635 -4.4898 -5.9994 0
M  V30 8 C -1.3011 0.6963 -3.5069 0
M  V30 9 O -4.551 -4.0915 -7.122 0
M  V30 10 C -0.4884 0.25 -2.29 0
M  V30 11 C 0.5298 1.3162 -1.8811 0
M  V30 12 C 1.3435 0.8708 -0.664 0
M  V30 13 C 2.357 1.9409 -0.2537 0
M  V30 14 C 3.2814 1.5019 0.8859 0
M  V30 15 C 2.5924 1.105 2.1963 0
M  V30 16 C 1.7698 2.236 2.8185 0
M  V30 17 C 1.0872 1.8394 4.1319 0
M  V30 18 C 2.069 1.5802 5.2767 0
M  V30 19 C 1.3296 1.3087 6.5891 0
M  V30 20 C 2.3074 1.0455 7.7341 0
M  V30 21 C 1.5767 0.7759 9.0398 0
M  V30 22 H -4.3157 -2.3098 -7.1353 0
M  V30 23 H -4.1234 -2.078 -4.7699 0
M  V30 24 H -1.5315 -0.7535 -5.8156 0
M  V30 25 H -2.0128 -3.3969 -6.5625 0
M  V30 26 H -3.0893 -0.5639 -3.1737 0
M  V30 27 H -1.0925 -3.2583 -4.4086 0
M  V30 28 H -2.4302 -3.7945 -3.6792 0
M  V30 29 H -4.437 -4.6213 -5.1452 0
M  V30 30 H -3.3032 -5.4567 -6.2318 0
M  V30 31 H -1.8362 1.6256 -3.2774 0
M  V30 32 H -0.6248 0.9166 -4.3418 0
M  V30 33 H -5.1134 -4.8554 -7.3483 0
M  V30 34 H 0.0342 -0.6876 -2.5175 0
M  V30 35 H -1.1617 0.0453 -1.4478 0
M  V30 36 H 0.0082 2.2533 -1.651 0
M  V30 37 H 1.2054 1.5194 -2.7208 0
M  V30 38 H 1.8684 -0.0637 -0.8952 0
M  V30 39 H 0.6593 0.664 0.1664 0
M  V30 40 H 1.8335 2.864 0.0201 0
M  V30 41 H 2.9838 2.1909 -1.1191 0
M  V30 42 H 3.9886 2.3155 1.0902 0
M  V30 43 H 3.8835 0.6513 0.5427 0
M  V30 44 H 3.3765 0.7938 2.8958 0
M  V30 45 H 1.957 0.2266 2.0362 0
M  V30 46 H 0.984 2.5436 2.1194 0
M  V30 47 H 2.4081 3.112 2.985 0
M  V30 48 H 0.4635 0.952 3.9692 0
M  V30 49 H 0.4095 2.6523 4.4214 0
M  V30 50 H 2.7279 2.4481 5.4 0
M  V30 51 H 2.7043 0.7196 5.0408 0
M  V30 52 H 0.6672 0.4434 6.4651 0
M  V30 53 H 0.6954 2.1681 6.8388 0
M  V30 54 H 2.9411 0.1844 7.4924 0
M  V30 55 H 2.9696 1.9093 7.8644 0
M  V30 56 H 2.2948 0.5903 9.8447 0
M  V30 57 H 0.958 1.632 9.3273 0
M  V30 58 H 0.9292 -0.1024 8.9529 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 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 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 1 22
M  V30 22 1 2 23
M  V30 23 1 3 24
M  V30 24 1 4 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 6 28
M  V30 28 1 7 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 8 32
M  V30 32 1 9 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 13 41
M  V30 41 1 14 42
M  V30 42 1 14 43
M  V30 43 1 15 44
M  V30 44 1 15 45
M  V30 45 1 16 46
M  V30 46 1 16 47
M  V30 47 1 17 48
M  V30 48 1 17 49
M  V30 49 1 18 50
M  V30 50 1 18 51
M  V30 51 1 19 52
M  V30 52 1 19 53
M  V30 53 1 20 54
M  V30 54 1 20 55
M  V30 55 1 21 56
M  V30 56 1 21 57
M  V30 57 1 21 58
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>
5280335

>  <DATABASE_ID>
DB03203

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

$$$$
DB02978
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6921 -0.846 -3.0791 0
M  V30 2 C -0.0657 -0.3626 -2.1467 0
M  V30 3 O 1.2538 -0.6096 -2.0362 0
M  V30 4 C -0.5982 0.6306 -1.1015 0 CFG=1
M  V30 5 N -1.9909 1.0318 -1.4785 0
M  V30 6 C -0.6646 0.0462 0.3294 0 CFG=1
M  V30 7 O -1.6455 -1.0031 0.3533 0
M  V30 8 C 0.6526 -0.4678 0.9474 0
M  V30 9 C 1.7312 0.6165 0.9909 0
M  V30 10 C 0.4162 -0.999 2.369 0
M  V30 11 H 1.4311 -1.2413 -2.7654 0
M  V30 12 H 0.0298 1.5266 -1.1482 0
M  V30 13 H -2.0339 1.1208 -2.4976 0
M  V30 14 H -2.1846 1.9579 -1.0986 0
M  V30 15 H -1.0562 0.832 0.9906 0
M  V30 16 H -2.3738 -0.6756 -0.2173 0
M  V30 17 H 1.0214 -1.3188 0.3632 0
M  V30 18 H 2.0052 0.9581 -0.0107 0
M  V30 19 H 1.3928 1.4868 1.5639 0
M  V30 20 H 2.6434 0.237 1.4639 0
M  V30 21 H 0.016 -0.2168 3.0232 0
M  V30 22 H 1.3521 -1.3607 2.8085 0
M  V30 23 H -0.2889 -1.8364 2.3688 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 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 7 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 10 22
M  V30 22 1 10 23
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>
6994741

>  <DATABASE_ID>
DB02978

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

$$$$
DB02597
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 S 0.1582 2.8514 -1.7418 0
M  V30 2 C -0.9705 1.4292 -1.4543 0 CFG=2
M  V30 3 C -0.211 0.3894 -0.6208 0
M  V30 4 C -1.4467 0.8831 -2.807 0
M  V30 5 O 0.1886 -0.6803 -1.0733 0
M  V30 6 N -0.0135 0.7591 0.6906 0
M  V30 7 C -2.6172 -0.0973 -2.6451 0
M  V30 8 C 0.7553 -0.052 1.6275 0 CFG=2
M  V30 9 C -3.0461 -0.7543 -3.9609 0
M  V30 10 C -0.0411 -0.1212 2.9398 0
M  V30 11 C 2.1349 0.5584 1.9313 0
M  V30 12 C -3.6329 0.2309 -4.9723 0
M  V30 13 O -0.7623 0.7991 3.3228 0
M  V30 14 N 0.1606 -1.2679 3.6752 0
M  V30 15 C 3.0168 0.7555 0.7193 0
M  V30 16 C -4.1521 -0.4874 -6.2086 0
M  V30 17 C -0.4107 -1.4298 5.0105 0 CFG=2
M  V30 18 C 3.4456 -0.3368 -0.0459 0
M  V30 19 C 3.4212 2.0444 0.3431 0
M  V30 20 C 0.5789 -0.8752 6.0335 0
M  V30 21 C -0.6936 -2.8945 5.3028 0
M  V30 22 C 4.2498 -0.1423 -1.1704 0
M  V30 23 C 4.2269 2.2366 -0.7802 0
M  V30 24 O 1.7922 -0.8018 5.9022 0
M  V30 25 O -0.0079 -0.5001 7.1879 0
M  V30 26 C 4.64 1.1435 -1.5377 0
M  V30 27 H 1.2077 2.1206 -2.1559 0
M  V30 28 H -1.8256 1.7975 -0.8764 0
M  V30 29 H -0.6241 0.3832 -3.334 0
M  V30 30 H -1.7793 1.7153 -3.4392 0
M  V30 31 H -0.4081 1.6268 1.0402 0
M  V30 32 H -3.4738 0.4233 -2.1994 0
M  V30 33 H -2.3382 -0.895 -1.9471 0
M  V30 34 H 0.8631 -1.0664 1.2271 0
M  V30 35 H -3.7977 -1.5197 -3.7302 0
M  V30 36 H -2.1909 -1.2773 -4.406 0
M  V30 37 H 2.6749 -0.0764 2.6464 0
M  V30 38 H 2.0001 1.5217 2.4426 0
M  V30 39 H -4.4537 0.7933 -4.5124 0
M  V30 40 H -2.8735 0.956 -5.2833 0
M  V30 41 H 0.8745 -1.9245 3.3831 0
M  V30 42 H -4.5638 0.2342 -6.9212 0
M  V30 43 H -3.3488 -1.0382 -6.7081 0
M  V30 44 H -4.9446 -1.196 -5.9473 0
M  V30 45 H -1.3342 -0.8428 5.0698 0
M  V30 46 H 3.145 -1.3487 0.2145 0
M  V30 47 H 3.1038 2.9125 0.917 0
M  V30 48 H 0.2244 -3.4922 5.2674 0
M  V30 49 H -1.3907 -3.3106 4.5679 0
M  V30 50 H -1.1307 -3.0186 6.2993 0
M  V30 51 H 4.5663 -0.9964 -1.7634 0
M  V30 52 H 4.5287 3.2411 -1.0654 0
M  V30 53 H 0.7302 -0.1594 7.7357 0
M  V30 54 H 5.2643 1.293 -2.4143 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 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 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 23 26
M  V30 27 1 1 27
M  V30 28 1 2 28
M  V30 29 1 4 29
M  V30 30 1 4 30
M  V30 31 1 6 31
M  V30 32 1 7 32
M  V30 33 1 7 33
M  V30 34 1 8 34
M  V30 35 1 9 35
M  V30 36 1 9 36
M  V30 37 1 11 37
M  V30 38 1 11 38
M  V30 39 1 12 39
M  V30 40 1 12 40
M  V30 41 1 14 41
M  V30 42 1 16 42
M  V30 43 1 16 43
M  V30 44 1 16 44
M  V30 45 1 17 45
M  V30 46 1 18 46
M  V30 47 1 19 47
M  V30 48 1 21 48
M  V30 49 1 21 49
M  V30 50 1 21 50
M  V30 51 1 22 51
M  V30 52 1 23 52
M  V30 53 1 25 53
M  V30 54 1 26 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 8 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289469

>  <DATABASE_ID>
DB02597

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

$$$$
DB03357
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 2.6 -1.3387 1.6539 0
M  V30 2 C 1.4489 -0.9263 1.5843 0
M  V30 3 O 0.4282 -1.6792 2.0401 0
M  V30 4 C 1.0458 0.463 1.0764 0 CFG=1
M  V30 5 O 2.184 1.1751 0.5787 0
M  V30 6 C -0.0146 0.4067 -0.0028 0
M  V30 7 C 0.3252 0.1636 -1.3432 0
M  V30 8 C -1.37 0.5607 0.3291 0
M  V30 9 C -0.6629 0.0872 -2.3263 0
M  V30 10 C -2.3572 0.4829 -0.6554 0
M  V30 11 C -2.0034 0.2469 -1.9821 0
M  V30 12 H 0.8464 -2.5231 2.3106 0
M  V30 13 H 0.685 1.034 1.9397 0
M  V30 14 H 2.9604 0.8043 1.0394 0
M  V30 15 H 1.3685 0.0433 -1.6291 0
M  V30 16 H -1.6676 0.738 1.3604 0
M  V30 17 H -0.3845 -0.0937 -3.3611 0
M  V30 18 H -3.4031 0.6056 -0.3863 0
M  V30 19 H -2.7719 0.1886 -2.7482 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439616

>  <DATABASE_ID>
DB03357

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

$$$$
DB02869
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.6511 1.5257 2.0883 0
M  V30 2 O -2.7809 2.4681 0.9913 0
M  V30 3 O -2.9105 1.9477 3.4526 0
M  V30 4 C -3.753 0.1722 1.7319 0
M  V30 5 C -1.1017 0.7475 2.0401 0
M  V30 6 C -3.9363 -0.2265 0.4039 0
M  V30 7 C -4.445 -0.4567 2.771 0
M  V30 8 C -0.0506 1.3714 1.4798 0
M  V30 9 C -4.8039 -1.2804 0.1191 0
M  V30 10 C -5.3108 -1.5099 2.4765 0
M  V30 11 C 1.3545 0.8396 1.3691 0 CFG=1
M  V30 12 C -5.4872 -1.922 1.1541 0
M  V30 13 N 1.553 -0.3287 2.225 0
M  V30 14 C 1.6639 0.523 -0.1062 0
M  V30 15 C 3.1333 0.1677 -0.3571 0
M  V30 16 C 3.4208 1.0E-4 -1.8292 0
M  V30 17 C 3.173 -1.224 -2.4646 0
M  V30 18 C 3.9124 1.0721 -2.5856 0
M  V30 19 C 3.4229 -1.3757 -3.8292 0
M  V30 20 C 4.1617 0.9183 -3.9503 0
M  V30 21 C 3.918 -0.3051 -4.5713 0
M  V30 22 H -1.0293 -0.2363 2.4824 0
M  V30 23 H -3.4158 0.2788 -0.4066 0
M  V30 24 H -4.3213 -0.1342 3.8025 0
M  V30 25 H -0.1953 2.3625 1.0469 0
M  V30 26 H -4.954 -1.5986 -0.9097 0
M  V30 27 H -5.8544 -2.0068 3.2768 0
M  V30 28 H 2.0347 1.6285 1.7137 0
M  V30 29 H -6.1664 -2.7409 0.9283 0
M  V30 30 H 2.513 -0.6589 2.1441 0
M  V30 31 H 1.4561 -0.0379 3.1986 0
M  V30 32 H 1.4018 1.3953 -0.7219 0
M  V30 33 H 1.0213 -0.2966 -0.4574 0
M  V30 34 H 3.7851 0.9486 0.0546 0
M  V30 35 H 3.4063 -0.7597 0.1599 0
M  V30 36 H 2.7814 -2.0665 -1.8988 0
M  V30 37 H 4.1032 2.035 -2.1174 0
M  V30 38 H 3.2292 -2.329 -4.3135 0
M  V30 39 H 4.5443 1.7544 -4.5297 0
M  V30 40 H 4.1115 -0.4235 -5.6341 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 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 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 20 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 9 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 13 30
M  V30 32 1 13 31
M  V30 33 1 14 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 18 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
54560057

>  <DATABASE_ID>
DB02869

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

$$$$
DB02660
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 -3.3967 2.8432 -5.7719 0
M  V30 2 C -2.4513 2.591 -5.0357 0
M  V30 3 O -2.4947 1.609 -4.07 0
M  V30 4 N -1.2756 3.2706 -5.1103 0
M  V30 5 N -1.2673 1.4901 -3.3692 0
M  V30 6 C -1.3561 0.6006 -2.4227 0
M  V30 7 C -0.1624 0.3531 -1.5648 0
M  V30 8 C -2.6158 -0.1941 -2.1413 0
M  V30 9 C -0.2996 0.0569 -0.2041 0
M  V30 10 C 1.11 0.4417 -2.1346 0
M  V30 11 C 0.8345 -0.1672 0.5844 0
M  V30 12 C 2.2456 0.2093 -1.3555 0
M  V30 13 O 0.8001 -0.4802 1.92 0
M  V30 14 C 2.1178 -0.1022 0.0017 0
M  V30 15 C -0.41 -0.285 2.6523 0
M  V30 16 O 3.1738 -0.3471 0.8438 0
M  V30 17 C -0.0468 -0.1459 4.1301 0
M  V30 18 C -1.259 -1.5535 2.6533 0
M  V30 19 C 4.4806 -0.3259 0.2881 0
M  V30 20 C 0.2116 -1.5745 4.6017 0
M  V30 21 C -0.5665 -2.4805 3.6496 0
M  V30 22 H -1.1546 4.0092 -5.7827 0
M  V30 23 H -0.5546 2.9992 -4.4557 0
M  V30 24 H -2.4234 -1.0483 -1.4876 0
M  V30 25 H -3.3572 0.4589 -1.6724 0
M  V30 26 H -3.0232 -0.5909 -3.076 0
M  V30 27 H -1.2916 0.0099 0.2287 0
M  V30 28 H 1.2272 0.6787 -3.1897 0
M  V30 29 H 3.2145 0.2795 -1.8383 0
M  V30 30 H -0.9488 0.6087 2.3196 0
M  V30 31 H -0.8925 0.275 4.6868 0
M  V30 32 H 0.8295 0.4885 4.2949 0
M  V30 33 H -2.2709 -1.325 3.0085 0
M  V30 34 H -1.3364 -2.0294 1.6716 0
M  V30 35 H 4.5926 -1.0888 -0.489 0
M  V30 36 H 5.1883 -0.5612 1.0889 0
M  V30 37 H 4.7304 0.6692 -0.0937 0
M  V30 38 H -0.1003 -1.712 5.642 0
M  V30 39 H 1.281 -1.8085 4.5468 0
M  V30 40 H 0.1251 -3.1527 3.1288 0
M  V30 41 H -1.2913 -3.1049 4.1816 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 12 14
M  V30 22 1 20 21
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 15 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 18 33
M  V30 35 1 18 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 19 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 41 1 21 40
M  V30 42 1 21 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9578243

>  <DATABASE_ID>
DB02660

>  <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(\C)=N\OC(N)=O

$$$$
DB03213
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 -1.1034 -2.6813 -2.4445 0
M  V30 2 C -0.6971 -1.9128 -1.5752 0
M  V30 3 C -0.0759 -2.3425 -0.3284 0
M  V30 4 C -0.8231 -0.4734 -1.7591 0
M  V30 5 N 0.1023 -3.6154 -0.0146 0
M  V30 6 N 0.4067 -1.5411 0.6863 0
M  V30 7 N -0.4375 0.485 -0.928 0
M  V30 8 N -1.3944 0.0673 -2.8901 0
M  V30 9 C 0.7023 -3.6317 1.2122 0
M  V30 10 C 0.9126 -2.3418 1.6814 0
M  V30 11 C -0.7752 1.6661 -1.5484 0
M  V30 12 C -1.372 1.4331 -2.7814 0
M  V30 13 C 1.0995 -4.7239 1.9928 0
M  V30 14 C 1.5137 -2.0674 2.9164 0
M  V30 15 C -0.6028 2.9889 -1.118 0
M  V30 16 C -1.8152 2.4535 -3.631 0
M  V30 17 C 1.6989 -4.4814 3.2353 0
M  V30 18 C 1.9081 -3.172 3.7026 0
M  V30 19 C -1.0414 4.0346 -1.9475 0
M  V30 20 C -1.6427 3.7821 -3.1939 0
M  V30 21 C 2.539 -2.9639 5.0154 0
M  V30 22 C -2.0928 4.9012 -4.0405 0
M  V30 23 N 3.6346 -2.2414 5.0957 0 CHG=1
M  V30 24 N 1.9986 -3.5135 6.0812 0
M  V30 25 N -1.6623 4.9854 -5.2804 0 CHG=1
M  V30 26 N -2.9153 5.7976 -3.5405 0
M  V30 27 H 0.3734 -0.5277 0.6653 0
M  V30 28 H -1.7615 -0.4854 -3.6561 0
M  V30 29 H 0.9414 -5.7348 1.6275 0
M  V30 30 H 1.6481 -1.0443 3.2553 0
M  V30 31 H -0.1348 3.1951 -0.1601 0
M  V30 32 H -2.2907 2.2188 -4.5798 0
M  V30 33 H 2.0144 -5.3413 3.8256 0
M  V30 34 H -0.8873 5.058 -1.6052 0
M  V30 35 H 4.0517 -1.8584 4.2533 0
M  V30 36 H 4.1157 -2.0777 5.97 0
M  V30 37 H 1.1432 -4.0549 5.9943 0
M  V30 38 H 2.3932 -3.4182 7.0074 0
M  V30 39 H -1.0085 4.2987 -5.643 0
M  V30 40 H -1.9379 5.733 -5.9041 0
M  V30 41 H -3.2611 5.7009 -2.5908 0
M  V30 42 H -3.2558 6.585 -4.077 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 9 10
M  V30 27 2 11 12
M  V30 28 1 17 18
M  V30 29 1 19 20
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 13 29
M  V30 33 1 14 30
M  V30 34 1 15 31
M  V30 35 1 16 32
M  V30 36 1 17 33
M  V30 37 1 19 34
M  V30 38 1 23 35
M  V30 39 1 23 36
M  V30 40 1 24 37
M  V30 41 1 24 38
M  V30 42 1 25 39
M  V30 43 1 25 40
M  V30 44 1 26 41
M  V30 45 1 26 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2280

>  <DATABASE_ID>
DB03213

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

$$$$
DB03037
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0533 -0.8912 -1.8642 0
M  V30 2 C 0.8172 -0.8636 -0.6597 0
M  V30 3 C -0.2755 0.0224 -0.2009 0
M  V30 4 C 1.5765 -1.6767 0.3261 0
M  V30 5 C -0.9893 0.8212 -1.113 0
M  V30 6 C -0.6099 0.074 1.149 0
M  V30 7 C 2.6404 -2.5139 -0.0495 0
M  V30 8 C 1.2235 -1.6123 1.6766 0
M  V30 9 O -0.713 0.8202 -2.4581 0
M  V30 10 C -2.0257 1.6645 -0.683 0
M  V30 11 C 0.116 -0.7494 2.1307 0
M  V30 12 C -1.6423 0.9124 1.591 0
M  V30 13 O 3.0289 -2.6118 -1.3553 0
M  V30 14 C 3.3314 -3.2682 0.9046 0
M  V30 15 C 1.9166 -2.3699 2.6341 0
M  V30 16 C -2.3429 1.7048 0.6808 0
M  V30 17 C -2.7657 2.5469 -1.6628 0
M  V30 18 O -0.1979 -0.7184 3.3154 0
M  V30 19 C 2.9684 -3.1958 2.2469 0
M  V30 20 C -1.9743 3.7609 -2.0829 0
M  V30 21 O -1.0122 4.2617 -1.5232 0
M  V30 22 O -2.4908 4.3461 -3.1859 0
M  V30 23 H 0.0332 0.1946 -2.6155 0
M  V30 24 H -1.9009 0.9573 2.6482 0
M  V30 25 H 3.7753 -3.2252 -1.4452 0
M  V30 26 H 4.1551 -3.9169 0.6181 0
M  V30 27 H 1.6375 -2.3166 3.6859 0
M  V30 28 H -3.1321 2.3595 1.0465 0
M  V30 29 H -3.0256 1.9588 -2.5509 0
M  V30 30 H -3.7064 2.8962 -1.2211 0
M  V30 31 H 3.5033 -3.7808 2.9919 0
M  V30 32 H -1.8867 5.1006 -3.3487 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 8 11
M  V30 23 1 12 16
M  V30 24 1 15 19
M  V30 25 1 9 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 17 30
M  V30 33 1 19 31
M  V30 34 1 22 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3266379

>  <DATABASE_ID>
DB03037

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

$$$$
DB02929
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 S -1.6055 0.3209 3.6957 0
M  V30 2 C -0.6883 1.5832 2.8191 0
M  V30 3 C -3.1324 0.0388 2.7201 0
M  V30 4 C -1.2212 2.5709 1.9771 0
M  V30 5 C 0.7002 1.5574 3.0259 0
M  V30 6 C -3.0476 0.2502 1.2076 0
M  V30 7 C -0.3506 3.4649 1.3118 0
M  V30 8 C -2.6961 2.6806 1.6904 0
M  V30 9 C 1.5466 2.4617 2.3798 0
M  V30 10 N -3.0982 1.6428 0.7493 0
M  V30 11 C 1.028 3.4116 1.5061 0
M  V30 12 C -3.2453 2.0128 -0.583 0
M  V30 13 O 1.9586 4.2167 0.9113 0
M  V30 14 O -3.2913 3.1977 -0.9315 0
M  V30 15 C -3.3157 0.9334 -1.6506 0
M  V30 16 C 1.4794 5.1401 -0.059 0
M  V30 17 C -1.99 0.8757 -2.417 0
M  V30 18 N -0.9297 0.2116 -1.6392 0
M  V30 19 C -0.9819 -1.2505 -1.7765 0
M  V30 20 C 0.3966 0.719 -2.0153 0
M  V30 21 C 0.0514 -1.922 -0.8695 0
M  V30 22 C 1.4814 0.1217 -1.1192 0
M  V30 23 C 1.472 -1.4129 -1.1565 0
M  V30 24 C 2.5028 -1.9672 -0.155 0
M  V30 25 C 2.6962 -3.462 -0.2487 0
M  V30 26 C 2.1888 -4.3088 0.7459 0
M  V30 27 C 3.3813 -4.0241 -1.3345 0
M  V30 28 C 2.3617 -5.6909 0.6546 0
M  V30 29 C 3.5534 -5.4063 -1.4242 0
M  V30 30 C 3.0434 -6.2392 -0.4301 0
M  V30 31 H -3.3914 -1.0108 2.9007 0
M  V30 32 H -3.945 0.6283 3.1578 0
M  V30 33 H 1.1456 0.8173 3.6883 0
M  V30 34 H -3.9081 -0.2604 0.7615 0
M  V30 35 H -2.148 -0.22 0.8012 0
M  V30 36 H -0.7885 4.1903 0.6304 0
M  V30 37 H -3.2882 2.6169 2.6089 0
M  V30 38 H -2.9241 3.677 1.2934 0
M  V30 39 H 2.6191 2.4114 2.5499 0
M  V30 40 H -4.1133 1.2327 -2.3428 0
M  V30 41 H -3.6103 -0.0433 -1.2684 0
M  V30 42 H 0.9876 4.6224 -0.8895 0
M  V30 43 H 2.343 5.6752 -0.4656 0
M  V30 44 H 0.8139 5.8807 0.3969 0
M  V30 45 H -2.1364 0.3697 -3.3799 0
M  V30 46 H -1.6937 1.9052 -2.6586 0
M  V30 47 H -1.9714 -1.6257 -1.4916 0
M  V30 48 H -0.8103 -1.5519 -2.8182 0
M  V30 49 H 0.4285 1.8089 -1.8931 0
M  V30 50 H 0.6156 0.5008 -3.0686 0
M  V30 51 H -0.2077 -1.7337 0.1807 0
M  V30 52 H -0.0023 -3.0062 -1.0206 0
M  V30 53 H 2.4609 0.4972 -1.4386 0
M  V30 54 H 1.3298 0.4685 -0.089 0
M  V30 55 H 1.7493 -1.7274 -2.172 0
M  V30 56 H 3.478 -1.4913 -0.3249 0
M  V30 57 H 2.2158 -1.6922 0.8686 0
M  V30 58 H 1.6533 -3.8963 1.5982 0
M  V30 59 H 3.7871 -3.386 -2.1162 0
M  V30 60 H 1.9651 -6.3394 1.4313 0
M  V30 61 H 4.0873 -5.8327 -2.2693 0
M  V30 62 H 3.1788 -7.3151 -0.4997 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 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 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 8 10
M  V30 31 1 9 11
M  V30 32 1 22 23
M  V30 33 1 29 30
M  V30 34 1 3 31
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 6 34
M  V30 38 1 6 35
M  V30 39 1 7 36
M  V30 40 1 8 37
M  V30 41 1 8 38
M  V30 42 1 9 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 16 44
M  V30 48 1 17 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 20 50
M  V30 54 1 21 51
M  V30 55 1 21 52
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 24 57
M  V30 61 1 26 58
M  V30 62 1 27 59
M  V30 63 1 28 60
M  V30 64 1 29 61
M  V30 65 1 30 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1715

>  <DATABASE_ID>
DB02929

>  <SMILES>
COC1=CC=C2SCCN(CC2=C1)C(=O)CCN1CCC(CC2=CC=CC=C2)CC1

$$$$
DB02803
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 -1.6386 -1.5605 0.3899 0
M  V30 2 C -1.6075 -0.1937 -0.0603 0 CFG=2
M  V30 3 C -2.9506 0.0891 -0.7447 0
M  V30 4 C -0.433 0.0505 -1.0185 0
M  V30 5 O -4.0185 -0.1662 0.1669 0
M  V30 6 C 0.8881 0.1986 -0.2986 0
M  V30 7 C 1.4647 1.4654 -0.1284 0
M  V30 8 C 1.5518 -0.9219 0.2186 0
M  V30 9 C 2.6827 1.6059 0.5393 0
M  V30 10 C 2.7691 -0.7793 0.8869 0
M  V30 11 C 3.3349 0.4839 1.046 0
M  V30 12 H -1.6004 -2.1355 -0.3942 0
M  V30 13 H -1.5249 0.4279 0.8388 0
M  V30 14 H -3.0221 1.1292 -1.0762 0
M  V30 15 H -3.0966 -0.5697 -1.6069 0
M  V30 16 H -0.6142 0.9604 -1.6049 0
M  V30 17 H -0.3441 -0.7717 -1.7399 0
M  V30 18 H -3.7238 -0.9164 0.7214 0
M  V30 19 H 0.9703 2.3545 -0.5133 0
M  V30 20 H 1.1208 -1.9148 0.1131 0
M  V30 21 H 3.1217 2.5921 0.6663 0
M  V30 22 H 3.2733 -1.6548 1.2876 0
M  V30 23 H 4.2815 0.594 1.5681 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 2 13
M  V30 14 1 3 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446127

>  <DATABASE_ID>
DB02803

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

$$$$
DB02817
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 -0.1594 0.1594 -2.9522 0
M  V30 2 C -0.3764 0.103 -1.7523 0
M  V30 3 C 0.6576 -0.188 -0.6588 0 CFG=1
M  V30 4 C -1.7401 0.2776 -1.1111 0
M  V30 5 C 0.0582 0.6476 0.5038 0
M  V30 6 C 0.3574 -1.6535 -0.256 0
M  V30 7 C 2.0883 0.0846 -1.0562 0
M  V30 8 C -1.3409 -0.0259 0.3537 0 CFG=2
M  V30 9 C 0.0512 2.1737 0.2652 0
M  V30 10 C 0.7339 0.4326 1.8714 0
M  V30 11 C -1.0307 -1.5465 0.4169 0 CFG=2
M  V30 12 O -0.9794 -2.0125 1.7527 0
M  V30 13 H -2.4597 -0.4394 -1.5126 0
M  V30 14 H -2.0995 1.3001 -1.2438 0
M  V30 15 H 0.3061 -2.3031 -1.1379 0
M  V30 16 H 1.1146 -2.0643 0.4199 0
M  V30 17 H 2.7745 -0.091 -0.2218 0
M  V30 18 H 2.2192 1.1181 -1.3934 0
M  V30 19 H 2.3939 -0.5648 -1.8837 0
M  V30 20 H -2.081 0.3029 1.0878 0
M  V30 21 H 1.0583 2.5908 0.3811 0
M  V30 22 H -0.6007 2.6697 0.9932 0
M  V30 23 H -0.2859 2.4701 -0.7313 0
M  V30 24 H 0.9564 -0.6086 2.1093 0
M  V30 25 H 1.6943 0.9594 1.9166 0
M  V30 26 H 0.1016 0.8263 2.6752 0
M  V30 27 H -1.7747 -2.1496 -0.1146 0
M  V30 28 H -1.8684 -1.9176 2.1362 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 5 8
M  V30 13 1 8 11
M  V30 14 1 4 13
M  V30 15 1 4 14
M  V30 16 1 6 15
M  V30 17 1 6 16
M  V30 18 1 7 17
M  V30 19 1 7 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 9 23
M  V30 25 1 10 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 11 27
M  V30 29 1 12 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447414

>  <DATABASE_ID>
DB02817

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

$$$$
DB02885
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.8717 -2.9309 -0.488 0
M  V30 2 C 0.7482 -2.4536 -1.0945 0
M  V30 3 F -0.2029 -3.4194 -0.9487 0
M  V30 4 F 1.0316 -2.3915 -2.4266 0
M  V30 5 C 0.2842 -1.0885 -0.5327 0
M  V30 6 N 0.955 -0.5168 0.4252 0
M  V30 7 N -0.8561 -0.5593 -1.1172 0
M  V30 8 C 0.5792 0.6788 0.9431 0
M  V30 9 C -1.2842 0.5766 -0.6846 0
M  V30 10 N 1.3136 1.1503 1.8846 0
M  V30 11 C -0.6187 1.3134 0.3837 0
M  V30 12 C -1.0853 2.4921 0.8138 0
M  V30 13 H -2.188 1.027 -1.1263 0
M  V30 14 H 2.0596 0.4586 2.0267 0
M  V30 15 H -0.5769 3.0288 1.6117 0
M  V30 16 H -1.972 2.9549 0.395 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 2 11 12
M  V30 12 1 9 11
M  V30 13 1 9 13
M  V30 14 1 10 14
M  V30 15 1 12 15
M  V30 16 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4635111

>  <DATABASE_ID>
DB02885

>  <SMILES>
FC(F)(F)C1=NC(=N)C(=C)C=N1

$$$$
DB02834
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3234 -4.0571 0.0 0
M  V30 2 C -2.781 -3.8758 0.8979 0
M  V30 3 C -0.9525 -2.4023 0.2592 0
M  V30 4 C -3.7692 -4.825 1.1993 0
M  V30 5 C -2.8891 -2.5538 1.3405 0
M  V30 6 N -1.8372 -1.7254 0.9667 0
M  V30 7 C 0.3094 -1.8212 -0.3088 0
M  V30 8 F -3.662 -6.0906 0.7736 0
M  V30 9 C -4.8793 -4.4525 1.9516 0
M  V30 10 C -4.021 -2.1932 2.1028 0
M  V30 11 N 0.3834 -0.419 0.0399 0
M  V30 12 C -4.9965 -3.1459 2.3959 0
M  V30 13 F -4.1662 -0.9366 2.5506 0
M  V30 14 C 1.4751 0.3396 -0.3012 0
M  V30 15 F -6.0695 -2.7995 3.1205 0
M  V30 16 O 2.4455 -0.1096 -0.8982 0
M  V30 17 C 1.4218 1.7624 0.119 0
M  V30 18 C 1.8211 2.7838 -0.7558 0
M  V30 19 C 1.0026 2.0869 1.4193 0
M  V30 20 O 2.1681 2.5088 -2.0514 0
M  V30 21 C 1.763 4.1193 -0.3529 0
M  V30 22 C 0.9651 3.4223 1.8261 0
M  V30 23 C 3.5892 2.4878 -2.2037 0
M  V30 24 C 1.3417 4.4236 0.9362 0
M  V30 25 C 4.021 1.7992 -3.4859 0
M  V30 26 F 1.293 5.7032 1.3281 0
M  V30 27 O 5.1479 1.3869 -3.7234 0
M  V30 28 O 3.0667 1.7224 -4.4353 0
M  V30 29 H 1.1921 -2.3276 0.0962 0
M  V30 30 H 0.3219 -1.9026 -1.401 0
M  V30 31 H -5.647 -5.1818 2.1881 0
M  V30 32 H -0.4302 -0.0105 0.4891 0
M  V30 33 H 0.7216 1.3078 2.1243 0
M  V30 34 H 2.0277 4.9211 -1.0342 0
M  V30 35 H 0.6445 3.689 2.8291 0
M  V30 36 H 4.0664 1.952 -1.3738 0
M  V30 37 H 3.9631 3.5172 -2.246 0
M  V30 38 H 3.5016 1.246 -5.1712 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 7 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 2 14 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 5 6
M  V30 29 1 10 12
M  V30 30 1 22 24
M  V30 31 1 7 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 11 32
M  V30 35 1 19 33
M  V30 36 1 21 34
M  V30 37 1 22 35
M  V30 38 1 23 36
M  V30 39 1 23 37
M  V30 40 1 28 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448658

>  <DATABASE_ID>
DB02834

>  <SMILES>
OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F

$$$$
DB02940
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 -1.1281 0.5639 1.2893 0
M  V30 2 C -0.0747 -0.2296 0.1403 0
M  V30 3 C 0.0104 0.1626 2.6286 0
M  V30 4 N 1.1212 -0.5329 0.5475 0
M  V30 5 C -0.5642 -0.5797 -1.2574 0
M  V30 6 C 1.3429 -0.0023 1.9191 0 CFG=1
M  V30 7 N 0.3629 -1.2437 -2.021 0
M  V30 8 C -1.7958 -0.2483 -1.6861 0
M  V30 9 C 2.1069 1.3167 1.8571 0
M  V30 10 C -2.3874 -0.5369 -3.0302 0
M  V30 11 O 2.3789 1.9855 0.8735 0
M  V30 12 O 2.5102 1.7327 3.079 0
M  V30 13 H 0.0034 0.9385 3.3988 0
M  V30 14 H -0.307 -0.7849 3.0756 0
M  V30 15 H 1.9765 -0.7152 2.4598 0
M  V30 16 H 1.2821 -1.3798 -1.604 0
M  V30 17 H 0.1969 -1.4792 -2.9866 0
M  V30 18 H -2.4792 0.2878 -1.0332 0
M  V30 19 H -3.3047 -1.122 -2.909 0
M  V30 20 H -1.7219 -1.0948 -3.6926 0
M  V30 21 H -2.6471 0.4031 -3.5273 0
M  V30 22 H 2.9965 2.5628 2.884 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 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 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 4 6
M  V30 13 1 3 13
M  V30 14 1 3 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 12 22
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>
5289509

>  <DATABASE_ID>
DB02940

>  <SMILES>
[H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O

$$$$
DB02662
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 I -1.3959 -0.1641 5.0158 0
M  V30 2 C -0.6967 -0.2479 3.0601 0
M  V30 3 C -1.4733 0.2689 2.0236 0
M  V30 4 C 0.5384 -0.8355 2.7927 0
M  V30 5 C -1.0059 0.2108 0.7 0
M  V30 6 C 1.0103 -0.8927 1.4793 0
M  V30 7 C 0.2556 -0.3527 0.4309 0
M  V30 8 C -1.9045 0.6511 -0.3948 0
M  V30 9 N 0.8243 -0.4159 -0.8509 0
M  V30 10 O -1.9582 0.1865 -1.5187 0
M  V30 11 O -2.7086 1.6603 -0.0115 0
M  V30 12 C 0.9762 0.6863 -1.6769 0
M  V30 13 O 0.7107 1.8454 -1.3933 0
M  V30 14 C 1.5888 0.3264 -3.0582 0
M  V30 15 O 1.6918 1.0691 -4.0119 0
M  V30 16 O 2.033 -0.9449 -3.0986 0
M  V30 17 H -2.4494 0.701 2.2338 0
M  V30 18 H 1.1479 -1.2455 3.5947 0
M  V30 19 H 1.9848 -1.3364 1.2886 0
M  V30 20 H 1.2228 -1.2898 -1.1813 0
M  V30 21 H -3.1829 1.9078 -0.8328 0
M  V30 22 H 2.3769 -1.0249 -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 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 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 6 7
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 9 20
M  V30 21 1 11 21
M  V30 22 1 16 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1829

>  <DATABASE_ID>
DB02662

>  <SMILES>
OC(=O)C(=O)NC1=C(C=C(I)C=C1)C(O)=O

$$$$
DB03216
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0383 -2.9573 -1.7576 0
M  V30 2 C -0.3162 -2.5866 -1.9538 0 CFG=1
M  V30 3 C -1.1035 -3.0161 -0.7613 0
M  V30 4 C -0.46 -1.046 -1.9811 0 CFG=1
M  V30 5 C -1.5057 -1.9752 -0.0245 0
M  V30 6 O -1.3682 -0.6556 -3.0251 0
M  V30 7 C -1.0532 -0.6617 -0.6027 0 CFG=1
M  V30 8 N -0.1038 0.0211 0.2595 0
M  V30 9 C -0.2246 1.3066 0.7163 0
M  V30 10 C 1.0776 -0.4769 0.7487 0
M  V30 11 N -1.2211 2.176 0.4814 0
M  V30 12 C 0.9108 1.5234 1.4803 0
M  V30 13 N 1.7157 0.4021 1.4932 0
M  V30 14 C -0.9908 3.3504 1.1017 0
M  V30 15 C 1.0379 2.7889 2.078 0
M  V30 16 N 0.0609 3.7016 1.873 0
M  V30 17 N 2.1112 3.1447 2.8622 0
M  V30 18 H 1.0645 -3.9274 -1.687 0
M  V30 19 H -0.6903 -3.0487 -2.8728 0
M  V30 20 H -1.3162 -4.0492 -0.524 0
M  V30 21 H 0.4935 -0.5425 -2.1783 0
M  V30 22 H -2.088 -2.0486 0.8844 0
M  V30 23 H -0.9066 -0.7959 -3.8709 0
M  V30 24 H -1.9261 -0.0107 -0.7293 0
M  V30 25 H 1.4247 -1.4798 0.532 0
M  V30 26 H -1.7496 4.1156 0.9646 0
M  V30 27 H 2.8465 2.4712 3.0203 0
M  V30 28 H 2.13 4.0716 3.2544 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 5 7
M  V30 18 1 12 13
M  V30 19 1 15 16
M  V30 20 1 1 18
M  V30 21 1 2 19
M  V30 22 1 3 20
M  V30 23 1 4 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 14 26
M  V30 29 1 17 27
M  V30 30 1 17 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287610

>  <DATABASE_ID>
DB03216

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

$$$$
DB02827
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 4.249 2.5811 -1.2483 0
M  V30 2 O 4.6645 3.9295 -1.5674 0
M  V30 3 O 5.1785 1.5522 -0.8371 0
M  V30 4 N 2.9565 2.6148 -0.2328 0
M  V30 5 C 3.3874 1.9709 -2.6368 0
M  V30 6 C 1.9189 2.2004 -0.8837 0
M  V30 7 C 2.064 1.7997 -2.2788 0
M  V30 8 C 3.8749 1.6724 -3.8924 0
M  V30 9 O 0.6662 2.0943 -0.4088 0
M  V30 10 C 1.1437 1.2997 -3.1802 0
M  V30 11 C 2.9565 1.1722 -4.8183 0
M  V30 12 C 0.5083 2.2786 1.0104 0
M  V30 13 C 1.6035 0.9853 -4.4647 0
M  V30 14 C -0.9287 1.9416 1.4387 0 CFG=2
M  V30 15 O -1.0989 2.4654 2.7808 0
M  V30 16 C -1.2323 0.4554 1.4645 0
M  V30 17 C -2.3248 2.0538 3.3977 0
M  V30 18 S -0.9419 -0.573 0.1461 0
M  V30 19 C -1.8572 -0.2137 2.5036 0
M  V30 20 C -2.2763 0.5551 3.7222 0
M  V30 21 C -1.5334 -1.9332 0.9666 0
M  V30 22 C -1.9947 -1.6296 2.2427 0
M  V30 23 N -1.5305 -3.1824 0.3654 0
M  V30 24 C -2.5326 -2.6542 3.1292 0
M  V30 25 C -1.1436 -3.4959 -0.9255 0
M  V30 26 O -2.6584 -3.8363 2.8364 0
M  V30 27 O -2.8946 -2.2281 4.3579 0
M  V30 28 O -0.7541 -2.759 -1.8177 0
M  V30 29 C -1.2668 -5.0218 -1.1814 0
M  V30 30 O -1.6527 -5.8054 -0.3321 0
M  V30 31 O -0.9161 -5.4078 -2.4106 0
M  V30 32 H 4.9204 1.8136 -4.1451 0
M  V30 33 H 0.1059 1.1408 -2.9038 0
M  V30 34 H 3.2869 0.9148 -5.8232 0
M  V30 35 H 1.2255 1.6522 1.5568 0
M  V30 36 H 0.7225 3.3277 1.2498 0
M  V30 37 H 0.9088 0.5812 -5.1996 0
M  V30 38 H -1.6468 2.4436 0.7779 0
M  V30 39 H -3.1667 2.3007 2.7388 0
M  V30 40 H -2.4466 2.6277 4.322 0
M  V30 41 H -3.261 0.2377 4.0782 0
M  V30 42 H -1.5396 0.3734 4.5138 0
M  V30 43 H -1.8465 -3.9658 0.9431 0
M  V30 44 H -3.2076 -3.0446 4.7994 0
M  V30 45 H -1.0394 -6.3777 -2.423 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 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 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 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 2 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 6 7
M  V30 32 1 11 13
M  V30 33 1 19 20
M  V30 34 2 21 22
M  V30 35 1 8 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 17 39
M  V30 43 1 17 40
M  V30 44 1 20 41
M  V30 45 1 20 42
M  V30 46 1 23 43
M  V30 47 1 27 44
M  V30 48 1 31 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>
446871

>  <DATABASE_ID>
DB02827

>  <SMILES>
[H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O

$$$$
DB02951
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3872 -1.0846 -1.2396 0
M  V30 2 C 0.8162 -0.0446 -0.7735 0
M  V30 3 O 1.8266 0.6339 -1.3221 0
M  V30 4 C 0.2492 0.5959 0.4961 0
M  V30 5 O 0.797 1.5591 1.0182 0
M  V30 6 C -0.9638 -0.109 1.0796 0
M  V30 7 O -1.9757 -0.4565 0.1514 0
M  V30 8 H 2.0941 0.1285 -2.1157 0
M  V30 9 H -0.6293 -1.0129 1.5986 0
M  V30 10 H -1.4166 0.5578 1.8203 0
M  V30 11 H -1.6056 -1.1352 -0.4479 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 3 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
964

>  <DATABASE_ID>
DB02951

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

$$$$
DB03092
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 1.2583 -0.7076 -1.8092 0
M  V30 2 C 0.8098 0.0678 -0.695 0 CFG=2
M  V30 3 C 0.6978 -0.7829 0.5489 0
M  V30 4 C -0.5272 0.7199 -1.092 0 CFG=2
M  V30 5 C -0.3221 -0.6096 1.4161 0
M  V30 6 C 1.7488 -1.8259 0.7854 0
M  V30 7 O -0.3185 1.6956 -2.1319 0
M  V30 8 C -1.152 1.4183 0.1164 0 CFG=2
M  V30 9 C -1.4081 0.4118 1.2524 0 CFG=1
M  V30 10 O 3.0211 -1.2706 0.4779 0
M  V30 11 O -2.3968 2.0294 -0.273 0
M  V30 12 O -2.6092 -0.3145 0.9876 0
M  V30 13 H 2.171 -0.9709 -1.5782 0
M  V30 14 H 1.562 0.8513 -0.5369 0
M  V30 15 H -1.2193 -0.0193 -1.5153 0
M  V30 16 H -0.4099 -1.2444 2.2949 0
M  V30 17 H 1.7603 -2.1635 1.8273 0
M  V30 18 H 1.5824 -2.6916 0.1366 0
M  V30 19 H 0.1861 1.2148 -2.8189 0
M  V30 20 H -0.4918 2.2236 0.4617 0
M  V30 21 H -1.563 0.9552 2.1909 0
M  V30 22 H 3.6824 -1.8968 0.8218 0
M  V30 23 H -2.1947 2.4691 -1.1254 0
M  V30 24 H -3.2063 0.346 0.5784 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 8 9
M  V30 13 1 1 13
M  V30 14 1 2 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 4 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288564

>  <DATABASE_ID>
DB03092

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

$$$$
DB03176
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 1.8627 0.8905 2.9166 0
M  V30 2 C 0.2431 1.2906 2.4697 0
M  V30 3 C -0.5169 0.4509 1.6484 0
M  V30 4 C -0.2958 2.4907 2.944 0
M  V30 5 O 0.0163 -0.7385 1.2129 0
M  V30 6 C -1.8384 0.798 1.3456 0
M  V30 7 C -1.611 2.8565 2.6229 0
M  V30 8 C 0.5147 -0.7915 -0.0732 0
M  V30 9 Cl -2.855 -0.2287 0.3993 0
M  V30 10 C -2.3771 1.999 1.8198 0
M  V30 11 C -2.183 4.1688 3.1082 0
M  V30 12 C 0.7303 -2.0818 -0.5702 0
M  V30 13 C 0.8271 0.3134 -0.8657 0
M  V30 14 C -1.9196 5.3229 2.1717 0
M  V30 15 C 1.2422 -2.2938 -1.8634 0
M  V30 16 C 1.3366 0.1243 -2.1517 0
M  V30 17 O -1.3077 5.3089 1.1173 0
M  V30 18 O -2.457 6.4735 2.6293 0
M  V30 19 C 1.5385 -1.1673 -2.641 0
M  V30 20 C 1.4616 -3.7038 -2.3884 0
M  V30 21 O 2.0374 -1.3383 -3.9019 0
M  V30 22 C 0.1452 -4.4822 -2.4722 0
M  V30 23 C 2.4905 -4.4631 -1.5455 0
M  V30 24 H 0.3155 3.1438 3.5643 0
M  V30 25 H -3.4005 2.2648 1.5605 0
M  V30 26 H -3.267 4.0668 3.2375 0
M  V30 27 H -1.7541 4.4112 4.0877 0
M  V30 28 H 0.4876 -2.9303 0.0659 0
M  V30 29 H 0.6915 1.3295 -0.5092 0
M  V30 30 H 1.5725 0.9959 -2.7548 0
M  V30 31 H -2.2213 7.1365 1.9457 0
M  V30 32 H 1.8639 -3.6575 -3.4074 0
M  V30 33 H 2.1839 -0.4665 -4.3029 0
M  V30 34 H -0.2993 -4.6465 -1.4846 0
M  V30 35 H -0.5882 -3.9451 -3.0838 0
M  V30 36 H 0.308 -5.4642 -2.9294 0
M  V30 37 H 2.142 -4.6271 -0.52 0
M  V30 38 H 2.6984 -5.4446 -1.9853 0
M  V30 39 H 3.4361 -3.9122 -1.4932 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 7 10
M  V30 24 1 16 19
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 16 30
M  V30 32 1 18 31
M  V30 33 1 20 32
M  V30 34 1 21 33
M  V30 35 1 22 34
M  V30 36 1 22 35
M  V30 37 1 22 36
M  V30 38 1 23 37
M  V30 39 1 23 38
M  V30 40 1 23 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9863447

>  <DATABASE_ID>
DB03176

>  <SMILES>
CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O

$$$$
DB02670
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1571 -0.2356 1.3361 0
M  V30 2 C 0.704 1.0192 0.9546 0 CFG=2
M  V30 3 C -0.8954 -0.6905 0.4641 0 CFG=1
M  V30 4 O -0.278 2.043 1.0883 0
M  V30 5 C 1.2441 1.012 -0.4852 0 CFG=2
M  V30 6 C -0.3778 -0.8354 -0.9667 0
M  V30 7 C -1.4056 -2.0247 1.0223 0
M  V30 8 O 1.6424 2.3296 -0.8974 0
M  V30 9 C 0.175 0.496 -1.4522 0 CFG=2
M  V30 10 O -0.3453 -2.9745 1.11 0
M  V30 11 O 0.7388 0.3317 -2.7557 0
M  V30 12 H 1.5223 1.266 1.64 0
M  V30 13 H -1.7229 0.0292 0.4959 0
M  V30 14 H -0.3723 2.1747 2.0484 0
M  V30 15 H 2.1289 0.368 -0.5511 0
M  V30 16 H -1.1724 -1.1813 -1.6384 0
M  V30 17 H 0.4194 -1.5883 -1.0183 0
M  V30 18 H -1.8001 -1.887 2.0346 0
M  V30 19 H -2.1967 -2.4435 0.3932 0
M  V30 20 H 0.9385 2.9276 -0.5729 0
M  V30 21 H -0.6338 1.2296 -1.5543 0
M  V30 22 H 0.3855 -2.5098 1.56 0
M  V30 23 H 1.2766 1.132 -2.9168 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 6 9
M  V30 12 1 2 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444914

>  <DATABASE_ID>
DB02670

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

$$$$
DB03259
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.2252 1.648 -0.9061 0
M  V30 2 C 1.1181 1.7127 0.4265 0
M  V30 3 C 0.0145 0.8399 0.5195 0
M  V30 4 C 1.3666 2.6785 1.4103 0
M  V30 5 C -0.8258 0.9777 1.6435 0
M  V30 6 C -0.2439 -0.1801 -0.5112 0
M  V30 7 C 0.5207 2.7945 2.5095 0
M  V30 8 Cl -2.2176 -0.0307 1.873 0
M  V30 9 C -0.5751 1.9445 2.6257 0
M  V30 10 C 0.2351 -1.49 -0.3879 0
M  V30 11 C -1.0044 0.1351 -1.6517 0
M  V30 12 O 0.9262 -1.8709 0.7328 0
M  V30 13 C -0.0056 -2.4388 -1.3816 0
M  V30 14 C -1.2716 -0.8301 -2.6301 0
M  V30 15 O 0.5352 -3.6894 -1.2866 0
M  V30 16 C -0.7697 -2.1234 -2.4946 0
M  V30 17 H 2.2235 3.3425 1.322 0
M  V30 18 H 0.7156 3.5435 3.2731 0
M  V30 19 H -1.2346 2.0361 3.4858 0
M  V30 20 H -1.4004 1.1407 -1.7814 0
M  V30 21 H 0.5242 -2.7154 1.01 0
M  V30 22 H -1.865 -0.5674 -3.5024 0
M  V30 23 H 1.3837 -3.5763 -0.8188 0
M  V30 24 H -0.9588 -2.8709 -3.259 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 7 9
M  V30 17 1 14 16
M  V30 18 1 4 17
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 11 20
M  V30 22 1 12 21
M  V30 23 1 14 22
M  V30 24 1 15 23
M  V30 25 1 16 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446948

>  <DATABASE_ID>
DB03259

>  <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1Cl

$$$$
DB02816
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3845 -1.466 -0.1628 0
M  V30 2 C 2.4125 -0.573 -1.2381 0
M  V30 3 C 0.0413 -0.2591 0.1364 0 CFG=1
M  V30 4 C 2.0141 0.1728 -2.2859 0
M  V30 5 C -0.8863 -0.2006 -1.0445 0
M  V30 6 C -0.6162 -0.5273 1.4579 0
M  V30 7 N 0.7423 0.4357 -2.7722 0
M  V30 8 C 3.1537 0.7635 -3.0748 0
M  V30 9 C -0.5067 0.1508 -2.2848 0
M  V30 10 C -2.3376 -0.462 -0.8781 0
M  V30 11 N -1.1621 -1.7503 1.771 0
M  V30 12 C -0.8109 0.3264 2.5269 0
M  V30 13 O 4.3427 0.7247 -2.8192 0
M  V30 14 O 2.694 1.3932 -4.1799 0
M  V30 15 O -3.1978 0.1767 -1.4762 0
M  V30 16 N -1.6925 -1.6739 2.983 0
M  V30 17 N -1.4704 -0.434 3.443 0
M  V30 18 C -1.9274 -0.0578 4.7537 0
M  V30 19 H 3.4748 -0.6941 -1.0362 0
M  V30 20 H 0.5148 0.7282 0.2357 0
M  V30 21 H 0.7694 0.8948 -3.688 0
M  V30 22 H -1.2573 0.2508 -3.0707 0
M  V30 23 H -2.608 -1.2812 -0.1944 0
M  V30 24 H -0.5468 1.3594 2.6988 0
M  V30 25 H 3.512 1.7275 -4.6062 0
M  V30 26 H -1.4494 -0.7106 5.4882 0
M  V30 27 H -3.0137 -0.1717 4.7885 0
M  V30 28 H -1.6558 0.9825 4.9482 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 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 2 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 7 9
M  V30 19 1 16 17
M  V30 20 1 2 19
M  V30 21 1 3 20
M  V30 22 1 7 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 12 24
M  V30 26 1 14 25
M  V30 27 1 18 26
M  V30 28 1 18 27
M  V30 29 1 18 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288206

>  <DATABASE_ID>
DB02816

>  <SMILES>
[H][C@@]1(SC=C(NC=C1C=O)C(O)=O)C1=CN(C)N=N1

$$$$
DB02786
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 F 1.0384 -2.6376 -1.2782 0
M  V30 2 C 0.6406 -1.4451 -0.7793 0
M  V30 3 C -0.4574 -1.4109 -0.0117 0
M  V30 4 C 1.4239 -0.2186 -1.144 0 CFG=1
M  V30 5 C -0.9954 -0.1498 0.6068 0 CFG=1
M  V30 6 O 1.8047 -0.2575 -2.5234 0
M  V30 7 C 0.6193 1.0735 -0.9054 0 CFG=1
M  V30 8 O -2.2122 0.129 -0.0846 0
M  V30 9 C -1.2539 -0.3812 2.1151 0
M  V30 10 C -0.0538 1.0555 0.4642 0
M  V30 11 O 1.4951 2.2057 -0.9752 0
M  V30 12 O -0.5819 -1.0288 2.9004 0
M  V30 13 O -2.3581 0.2816 2.542 0
M  V30 14 H -0.9948 -2.3361 0.1775 0
M  V30 15 H 2.3547 -0.1995 -0.5654 0
M  V30 16 H 1.9996 -1.1895 -2.7331 0
M  V30 17 H -0.1304 1.2102 -1.6951 0
M  V30 18 H -2.7537 0.6582 0.5344 0
M  V30 19 H -0.6047 1.9949 0.6061 0
M  V30 20 H 0.7204 1.0461 1.2441 0
M  V30 21 H 1.9479 2.1279 -1.8382 0
M  V30 22 H -2.4081 0.0625 3.4982 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 7 10
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 13 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448993

>  <DATABASE_ID>
DB02786

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

$$$$
DB02693
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3568 -1.9509 -0.0847 0
M  V30 2 S -0.4622 -2.1952 0.8205 0
M  V30 3 C 1.6502 -0.1944 0.2852 0
M  V30 4 C -1.4374 -0.923 -0.0438 0
M  V30 5 C 0.5859 0.6906 -0.3832 0 CFG=2
M  V30 6 C -0.8622 0.4947 0.118 0 CFG=2
M  V30 7 O 0.6333 0.5537 -1.8095 0
M  V30 8 O -0.9779 0.9139 1.4831 0
M  V30 9 H 1.6859 -0.0377 1.3682 0
M  V30 10 H 2.6362 0.0514 -0.1228 0
M  V30 11 H -1.5169 -1.1941 -1.1018 0
M  V30 12 H -2.4454 -0.957 0.3835 0
M  V30 13 H 0.8672 1.73 -0.1719 0
M  V30 14 H -1.5153 1.1567 -0.4656 0
M  V30 15 H 0.7571 -0.3945 -2.0072 0
M  V30 16 H -0.863 1.8804 1.5066 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 5 6
M  V30 9 1 3 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445528

>  <DATABASE_ID>
DB02693

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

$$$$
DB03314
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 F 3.4185 1.112 -2.5431 0
M  V30 2 C 2.868 0.2242 -1.7035 0
M  V30 3 C 1.7448 0.5961 -0.965 0
M  V30 4 C 3.4297 -1.0405 -1.5925 0
M  V30 5 C 1.1691 -0.3406 -0.0837 0
M  V30 6 C 2.8785 -1.9869 -0.7255 0
M  V30 7 C 1.7504 -1.6067 0.0139 0
M  V30 8 C 0.044 -0.3154 0.8029 0
M  V30 9 N 1.0134 -2.3204 0.93 0
M  V30 10 C -0.0125 -1.5539 1.4121 0
M  V30 11 C -0.8967 0.829 1.0365 0
M  V30 12 C -2.2324 0.6878 0.2878 0 CFG=2
M  V30 13 N -2.0907 0.7297 -1.188 0
M  V30 14 C -3.1388 1.8308 0.7419 0
M  V30 15 O -3.1901 2.9549 0.2649 0
M  V30 16 O -3.8962 1.511 1.8113 0
M  V30 17 H 1.3365 1.5943 -1.0781 0
M  V30 18 H 4.3043 -1.2868 -2.1871 0
M  V30 19 H 3.3131 -2.9769 -0.6327 0
M  V30 20 H 1.2071 -3.2738 1.2043 0
M  V30 21 H -0.6987 -1.9555 2.1466 0
M  V30 22 H -0.4095 1.7737 0.7613 0
M  V30 23 H -1.0876 0.9043 2.1159 0
M  V30 24 H -2.7219 -0.2607 0.5375 0
M  V30 25 H -1.7768 1.6637 -1.4584 0
M  V30 26 H -1.3485 0.0868 -1.4657 0
M  V30 27 H -4.428 2.3195 1.9691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 6 7
M  V30 17 1 9 10
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 16 27
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>
688357

>  <DATABASE_ID>
DB03314

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

$$$$
DB02848
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 1.8499 -7.4964 1.4476 0
M  V30 2 C 1.5112 -6.033 2.2869 0
M  V30 3 C 1.7667 -6.6488 -0.0405 0
M  V30 4 N 1.347 -4.9736 1.5224 0
M  V30 5 C 1.4228 -6.0328 3.7816 0
M  V30 6 C 1.4979 -5.3122 0.1837 0
M  V30 7 O 0.1636 -6.5774 4.1759 0
M  V30 8 C 1.3514 -4.3052 -0.8649 0
M  V30 9 C 0.6618 -3.1138 -0.5785 0
M  V30 10 C 1.8858 -4.4771 -2.1465 0
M  V30 11 C 0.4777 -2.1093 -1.5435 0
M  V30 12 C 1.7285 -3.4831 -3.1126 0
M  V30 13 N -0.198 -0.9316 -1.1763 0
M  V30 14 C 1.0342 -2.3096 -2.809 0
M  V30 15 C -0.7377 0.11 -1.9631 0
M  V30 16 N -1.0883 -0.1527 -3.2353 0
M  V30 17 C -0.8944 1.3935 -1.3975 0
M  V30 18 C -1.63 0.848 -3.9319 0
M  V30 19 C -1.4778 2.3532 -2.2336 0
M  V30 20 C -0.5003 1.7659 -0.085 0
M  V30 21 N -1.8499 2.0893 -3.4885 0
M  V30 22 C -1.6808 3.6383 -1.7473 0
M  V30 23 C -0.7046 3.0628 0.3899 0
M  V30 24 C -1.3099 4.0092 -0.4503 0
M  V30 25 O -0.3572 3.4987 1.6423 0
M  V30 26 O -1.4873 5.2622 0.081 0
M  V30 27 C 0.3415 2.5991 2.4982 0
M  V30 28 C -2.1049 6.2536 -0.7354 0
M  V30 29 C 0.6567 3.3318 3.7899 0
M  V30 30 C -2.1967 7.5349 0.0738 0
M  V30 31 H 1.9069 -7.1714 -0.975 0
M  V30 32 H 2.2227 -6.625 4.2369 0
M  V30 33 H 1.4882 -5.012 4.1698 0
M  V30 34 H 0.0452 -7.4112 3.69 0
M  V30 35 H 0.2542 -2.9753 0.4215 0
M  V30 36 H 2.4454 -5.3692 -2.4117 0
M  V30 37 H 2.1531 -3.6147 -4.1045 0
M  V30 38 H -0.5889 -0.9557 -0.2438 0
M  V30 39 H 0.9442 -1.5483 -3.5789 0
M  V30 40 H -1.9214 0.6325 -4.954 0
M  V30 41 H -0.0189 1.0251 0.5434 0
M  V30 42 H -2.1408 4.3511 -2.4245 0
M  V30 43 H 1.2798 2.2787 2.031 0
M  V30 44 H -0.2841 1.7284 2.7251 0
M  V30 45 H -3.1153 5.9379 -1.0196 0
M  V30 46 H -1.5007 6.4394 -1.6306 0
M  V30 47 H 1.1947 2.6819 4.4856 0
M  V30 48 H 1.2667 4.2192 3.5909 0
M  V30 49 H -0.2639 3.6794 4.2706 0
M  V30 50 H -2.6654 8.3322 -0.5098 0
M  V30 51 H -2.781 7.3739 0.9858 0
M  V30 52 H -1.2008 7.8648 0.3875 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 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 2 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 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 4 6
M  V30 31 1 12 14
M  V30 32 1 19 21
M  V30 33 2 23 24
M  V30 34 1 3 31
M  V30 35 1 5 32
M  V30 36 1 5 33
M  V30 37 1 7 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 18 40
M  V30 44 1 20 41
M  V30 45 1 22 42
M  V30 46 1 27 43
M  V30 47 1 27 44
M  V30 48 1 28 45
M  V30 49 1 28 46
M  V30 50 1 29 47
M  V30 51 1 29 48
M  V30 52 1 29 49
M  V30 53 1 30 50
M  V30 54 1 30 51
M  V30 55 1 30 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5740

>  <DATABASE_ID>
DB02848

>  <SMILES>
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

$$$$
DB03030
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.2745 -0.648 0.3239 0
M  V30 2 C 3.8325 -0.3291 1.1808 0
M  V30 3 C 6.0109 -1.3471 1.7014 0
M  V30 4 C 2.5882 0.3562 0.5313 0
M  V30 5 C 3.9092 -0.7471 2.4926 0
M  V30 6 C 5.1731 -1.3377 2.7945 0
M  V30 7 N 2.5411 0.7644 -0.7796 0
M  V30 8 C 1.4014 0.6423 1.1704 0
M  V30 9 C 1.3446 1.2816 -0.9421 0
M  V30 10 N 0.6179 1.2282 0.2129 0
M  V30 11 C -0.7195 1.762 0.4017 0
M  V30 12 C -1.7629 0.9219 -0.2886 0
M  V30 13 C -2.4375 1.4097 -1.4162 0
M  V30 14 C -2.0801 -0.3587 0.1857 0
M  V30 15 C -3.4042 0.6313 -2.0576 0
M  V30 16 C -3.0464 -1.1357 -0.4573 0
M  V30 17 C -3.7071 -0.652 -1.5912 0
M  V30 18 C -4.7655 -1.4754 -2.2633 0
M  V30 19 H 7.0202 -1.7297 1.6403 0
M  V30 20 H 3.1055 -0.6405 3.2093 0
M  V30 21 H 5.4518 -1.7346 3.7627 0
M  V30 22 H 1.062 0.4846 2.1835 0
M  V30 23 H 0.96 1.701 -1.8628 0
M  V30 24 H -0.9261 1.8124 1.4772 0
M  V30 25 H -0.7126 2.7908 0.0227 0
M  V30 26 H -2.2188 2.4008 -1.8084 0
M  V30 27 H -1.5735 -0.7659 1.0584 0
M  V30 28 H -3.9182 1.0326 -2.9286 0
M  V30 29 H -3.2762 -2.1259 -0.0694 0
M  V30 30 H -4.5502 -2.5446 -2.1644 0
M  V30 31 H -5.7419 -1.2679 -1.8147 0
M  V30 32 H -4.8131 -1.2519 -3.3342 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 5 6
M  V30 19 1 9 10
M  V30 20 1 16 17
M  V30 21 1 3 19
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 11 24
M  V30 27 1 11 25
M  V30 28 1 13 26
M  V30 29 1 14 27
M  V30 30 1 15 28
M  V30 31 1 16 29
M  V30 32 1 18 30
M  V30 33 1 18 31
M  V30 34 1 18 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446185

>  <DATABASE_ID>
DB03030

>  <SMILES>
CC1=CC=C(CN2C=NC(=C2)C2=CC=CS2)C=C1

$$$$
DB03167
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.0 3.5318 0.294 0
M  V30 2 C 0.0222 1.6162 0.1298 0
M  V30 3 C -1.0442 0.9528 -0.5211 0
M  V30 4 C 1.1043 0.8736 0.6601 0
M  V30 5 Br -2.5202 1.941 -1.2466 0
M  V30 6 C -1.0218 -0.4474 -0.6378 0
M  V30 7 Br 2.5575 1.7616 1.5461 0
M  V30 8 C 1.1143 -0.5277 0.5366 0
M  V30 9 Br -2.4159 -1.4338 -1.4999 0
M  V30 10 C 0.0529 -1.176 -0.1102 0
M  V30 11 Br 2.54 -1.6025 1.2264 0
M  V30 12 O 0.083 -2.546 -0.2197 0
M  V30 13 H -0.7178 -2.8427 -0.6901 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11852

>  <DATABASE_ID>
DB03167

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

$$$$
DB02640
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.0792 -0.7136 0.7929 0
M  V30 2 C -0.4771 -0.6009 -0.3541 0
M  V30 3 O -0.7427 0.5536 -1.0107 0
M  V30 4 C -0.7499 -1.7193 -1.2787 0
M  V30 5 C -0.5586 1.7684 -0.252 0 CFG=1
M  V30 6 C -0.5471 -2.9837 -0.8813 0
M  V30 7 C -0.2531 2.9207 -1.2403 0 CFG=1
M  V30 8 C -1.822 2.0609 0.5627 0
M  V30 9 C -0.7953 -4.1242 -1.7356 0
M  V30 10 O -1.3691 3.0644 -2.1483 0
M  V30 11 C -0.0203 4.2559 -0.4665 0 CFG=1
M  V30 12 C -1.6696 3.3655 1.3334 0
M  V30 13 C -0.5906 -5.3884 -1.3357 0
M  V30 14 C -1.0 3.6067 -3.4097 0
M  V30 15 C -1.246 4.4837 0.4182 0 CFG=1
M  V30 16 C 1.348 4.2964 0.2434 0 CFG=1
M  V30 17 C -0.838 -6.5312 -2.1879 0
M  V30 18 O -1.3745 5.7974 0.98 0
M  V30 19 C -2.3059 5.4629 -0.0542 0
M  V30 20 O 1.6955 5.6171 0.7249 0
M  V30 21 C 1.466 4.6346 1.7341 0 CFG=2
M  V30 22 C 2.5164 3.7033 -0.5065 0
M  V30 23 C -0.6335 -7.7955 -1.788 0
M  V30 24 C 2.6481 4.2424 2.5621 0
M  V30 25 C -0.8817 -8.936 -2.6423 0
M  V30 26 C 2.7202 2.7605 2.8234 0
M  V30 27 C -0.6788 -10.2002 -2.245 0
M  V30 28 C 2.0505 2.0642 3.7627 0
M  V30 29 C -0.9529 -11.3083 -3.1681 0
M  V30 30 C 1.0816 2.6606 4.746 0
M  V30 31 C 2.2188 0.572 3.8814 0
M  V30 32 O -1.3615 -11.2385 -4.3107 0
M  V30 33 O -0.6852 -12.4809 -2.5721 0
M  V30 34 H -1.1147 -1.4671 -2.2667 0
M  V30 35 H 0.3022 1.6518 0.4191 0
M  V30 36 H -0.1804 -3.1816 0.1257 0
M  V30 37 H 0.6166 2.6286 -1.8385 0
M  V30 38 H -2.6945 2.1094 -0.1011 0
M  V30 39 H -2.0268 1.2398 1.2595 0
M  V30 40 H -1.1637 -3.9246 -2.7403 0
M  V30 41 H 0.0117 5.069 -1.203 0
M  V30 42 H -0.932 3.2242 2.1293 0
M  V30 43 H -2.6169 3.6028 1.8326 0
M  V30 44 H -0.223 -5.5889 -0.3309 0
M  V30 45 H -0.5634 4.6028 -3.3008 0
M  V30 46 H -1.9021 3.6902 -4.0218 0
M  V30 47 H -0.2971 2.941 -3.9194 0
M  V30 48 H -1.206 -6.3308 -3.1926 0
M  V30 49 H -2.1857 5.9491 -1.0144 0
M  V30 50 H -3.338 5.2997 0.2312 0
M  V30 51 H 0.5898 4.7766 2.3493 0
M  V30 52 H 3.4806 4.0499 -0.1214 0
M  V30 53 H 2.4808 3.9894 -1.5631 0
M  V30 54 H 2.5057 2.6116 -0.435 0
M  V30 55 H -0.266 -7.9956 -0.7831 0
M  V30 56 H 3.5854 4.5563 2.0873 0
M  V30 57 H 2.6209 4.7916 3.511 0
M  V30 58 H -1.2496 -8.7385 -3.649 0
M  V30 59 H 3.3952 2.2216 2.1596 0
M  V30 60 H -0.3154 -10.456 -1.2577 0
M  V30 61 H 0.9613 3.7408 4.6328 0
M  V30 62 H 0.0925 2.2071 4.6213 0
M  V30 63 H 1.4213 2.4729 5.77 0
M  V30 64 H 2.5925 0.3108 4.8768 0
M  V30 65 H 2.9251 0.1736 3.1454 0
M  V30 66 H 1.2586 0.0691 3.7259 0
M  V30 67 H -0.8974 -13.1462 -3.2594 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 21 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 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 12 15
M  V30 34 1 18 19
M  V30 35 1 20 21
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 8 39
M  V30 42 1 9 40
M  V30 43 1 11 41
M  V30 44 1 12 42
M  V30 45 1 12 43
M  V30 46 1 13 44
M  V30 47 1 14 45
M  V30 48 1 14 46
M  V30 49 1 14 47
M  V30 50 1 17 48
M  V30 51 1 19 49
M  V30 52 1 19 50
M  V30 53 1 21 51
M  V30 54 1 22 52
M  V30 55 1 22 53
M  V30 56 1 22 54
M  V30 57 1 23 55
M  V30 58 1 24 56
M  V30 59 1 24 57
M  V30 60 1 25 58
M  V30 61 1 26 59
M  V30 62 1 27 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 67 1 31 65
M  V30 68 1 31 66
M  V30 69 1 33 67
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 7 11 15 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6917655

>  <DATABASE_ID>
DB02640

>  <SMILES>
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O

$$$$
DB02923
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 1.1077 -1.8996 0.6328 0
M  V30 2 C 0.3185 -1.5155 -0.4209 0
M  V30 3 C 0.057 -2.4538 -1.4229 0
M  V30 4 C -0.219 -0.222 -0.4834 0
M  V30 5 O 0.6628 -3.6786 -1.3928 0
M  V30 6 C -0.7869 -2.154 -2.4806 0
M  V30 7 C 0.0454 0.8048 0.5388 0
M  V30 8 C -1.0596 0.0742 -1.5747 0
M  V30 9 C -1.3489 -0.8822 -2.5566 0
M  V30 10 C 0.6512 2.0246 0.1926 0
M  V30 11 C -0.3161 0.6057 1.8811 0
M  V30 12 C 0.8893 3.0096 1.155 0
M  V30 13 C -0.0793 1.5898 2.8448 0
M  V30 14 C 0.5229 2.7916 2.4808 0
M  V30 15 H 0.82 -2.8014 0.8644 0
M  V30 16 H 1.5562 -3.5213 -1.0335 0
M  V30 17 H -0.9906 -2.8946 -3.2477 0
M  V30 18 H -1.513 1.0611 -1.6557 0
M  V30 19 H -2.0079 -0.6277 -3.383 0
M  V30 20 H 0.9527 2.2097 -0.8362 0
M  V30 21 H -0.7898 -0.3255 2.1832 0
M  V30 22 H 1.3637 3.9443 0.868 0
M  V30 23 H -0.3651 1.415 3.8786 0
M  V30 24 H 0.7093 3.5562 3.2303 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 12 14
M  V30 14 1 8 9
M  V30 15 1 13 14
M  V30 16 1 1 15
M  V30 17 1 5 16
M  V30 18 1 6 17
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 11 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
254

>  <DATABASE_ID>
DB02923

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

$$$$
DB02971
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 1.5342 4.0697 0.0766 0
M  V30 2 C 1.8736 2.9229 0.3276 0
M  V30 3 O 3.1517 2.536 0.1517 0
M  V30 4 C 0.9757 1.8117 0.8838 0 CFG=1
M  V30 5 N -0.3601 2.3626 1.2124 0
M  V30 6 C 0.8609 0.6698 -0.1264 0
M  V30 7 C 0.0406 -0.5047 0.3946 0
M  V30 8 O 0.1034 -1.5498 -0.5794 0
M  V30 9 C -0.6302 -2.718 -0.1944 0
M  V30 10 C -2.1349 -2.5668 -0.4666 0
M  V30 11 N -2.4041 -2.1774 -1.8555 0
M  V30 12 H 3.6003 3.3362 -0.1941 0
M  V30 13 H 1.4285 1.4582 1.8172 0
M  V30 14 H -0.2278 3.165 1.8335 0
M  V30 15 H -0.7501 2.7786 0.362 0
M  V30 16 H 0.4265 1.0286 -1.0695 0
M  V30 17 H 1.8608 0.3073 -0.3989 0
M  V30 18 H 0.4582 -0.8678 1.3405 0
M  V30 19 H -1.0001 -0.2065 0.5514 0
M  V30 20 H -0.444 -2.9594 0.8584 0
M  V30 21 H -0.2376 -3.5479 -0.7924 0
M  V30 22 H -2.5638 -1.8014 0.1872 0
M  V30 23 H -2.6478 -3.5088 -0.2472 0
M  V30 24 H -1.826 -1.3551 -2.0521 0
M  V30 25 H -2.0304 -2.8951 -2.4766 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 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>
446250

>  <DATABASE_ID>
DB02971

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

$$$$
DB02891
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.5802 2.6546 1.4096 0
M  V30 2 C -0.6308 2.5574 0.1839 0
M  V30 3 C 0.8918 0.8997 1.1612 0
M  V30 4 N -1.4602 3.4001 -0.3673 0
M  V30 5 N -0.7675 1.3114 -0.3455 0
M  V30 6 C 0.0702 0.3243 0.1683 0
M  V30 7 C 1.8236 0.1336 1.8381 0
M  V30 8 N -2.1787 2.668 -1.308 0
M  V30 9 C -1.7463 1.4181 -1.2774 0
M  V30 10 C 0.1503 -1.0207 -0.1787 0
M  V30 11 C 1.9255 -1.2187 1.5102 0
M  V30 12 C 1.1025 -1.7852 0.5187 0
M  V30 13 C -0.6993 -1.6734 -1.2238 0
M  V30 14 H 2.4602 0.5667 2.6035 0
M  V30 15 H -2.1133 0.6134 -1.8943 0
M  V30 16 H 2.6503 -1.845 2.0271 0
M  V30 17 H 1.2192 -2.8462 0.2978 0
M  V30 18 H -1.7577 -1.6016 -0.9546 0
M  V30 19 H -0.4624 -2.7379 -1.3271 0
M  V30 20 H -0.5296 -1.2073 -2.1993 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 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 5 6
M  V30 14 2 8 9
M  V30 15 1 11 12
M  V30 16 1 7 14
M  V30 17 1 9 15
M  V30 18 1 11 16
M  V30 19 1 12 17
M  V30 20 1 13 18
M  V30 21 1 13 19
M  V30 22 1 13 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
39040

>  <DATABASE_ID>
DB02891

>  <SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

$$$$
DB02590
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 -0.3921 -1.2554 0.3921 0
M  V30 2 C 0.6724 -1.3151 -0.5541 0 CFG=2
M  V30 3 C -0.3709 -0.0527 1.177 0 CFG=1
M  V30 4 O 1.9385 -1.358 0.0967 0
M  V30 5 C 0.6118 -0.133 -1.5507 0 CFG=2
M  V30 6 C -0.5802 1.16 0.2517 0 CFG=1
M  V30 7 C -1.4701 -0.1732 2.2267 0
M  V30 8 O 1.7923 -0.1109 -2.3609 0
M  V30 9 C 0.5107 1.2034 -0.8138 0
M  V30 10 O -1.8478 1.083 -0.4102 0
M  V30 11 H 0.5788 -2.2542 -1.1086 0
M  V30 12 H 0.5914 0.0285 1.6969 0
M  V30 13 H 2.519 -0.7528 -0.4026 0
M  V30 14 H -0.2621 -0.2445 -2.2034 0
M  V30 15 H -0.5704 2.09 0.8298 0
M  V30 16 H -2.4487 -0.3547 1.7699 0
M  V30 17 H -1.2723 -1.0289 2.8816 0
M  V30 18 H -1.5297 0.7286 2.8433 0
M  V30 19 H 1.7413 -0.8701 -2.9698 0
M  V30 20 H 0.3076 1.9967 -1.5438 0
M  V30 21 H 1.4752 1.4499 -0.3522 0
M  V30 22 H -2.0947 0.1402 -0.4594 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 9
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 3 5 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447147

>  <DATABASE_ID>
DB02590

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

$$$$
DB02928
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 1.8679 -3.9726 0.9336 0
M  V30 2 C 1.9992 -3.0411 0.155 0
M  V30 3 O 3.204 -2.7764 -0.3952 0
M  V30 4 C 0.9321 -2.029 -0.2628 0 CFG=1
M  V30 5 N -0.4064 -2.6541 -0.1911 0
M  V30 6 C 1.0726 -0.7971 0.6492 0
M  V30 7 C 0.2539 0.3876 0.1907 0
M  V30 8 C 0.6015 1.1743 -0.9151 0
M  V30 9 C -0.927 0.7055 0.8905 0
M  V30 10 O 1.7289 0.9676 -1.6586 0
M  V30 11 C -0.2021 2.2369 -1.3243 0
M  V30 12 C -1.7508 1.7595 0.4885 0
M  V30 13 C -1.3653 2.5258 -0.6176 0
M  V30 14 N -2.887 2.0871 1.2116 0
M  V30 15 O -2.1703 3.571 -0.9955 0
M  V30 16 H 3.7711 -3.5073 -0.0672 0
M  V30 17 H 1.1095 -1.7724 -1.3133 0
M  V30 18 H -0.5394 -3.0532 0.7396 0
M  V30 19 H -1.123 -1.9381 -0.311 0
M  V30 20 H 0.7971 -1.0667 1.6787 0
M  V30 21 H 2.1231 -0.4864 0.7246 0
M  V30 22 H -1.2129 0.1204 1.7618 0
M  V30 23 H 2.3199 0.3421 -1.2126 0
M  V30 24 H 0.0957 2.8256 -2.1854 0
M  V30 25 H -3.4605 2.8344 0.8332 0
M  V30 26 H -3.2586 1.487 1.9304 0
M  V30 27 H -1.7596 4.007 -1.7597 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 12 13
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 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>
17754207

>  <DATABASE_ID>
DB02928

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

$$$$
DB03072
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 F -8.1756 -1.519 1.439 0
M  V30 2 C -7.0006 -1.5462 0.7971 0
M  V30 3 C -6.9036 -2.1917 -0.4278 0
M  V30 4 C -5.8957 -0.9258 1.3649 0
M  V30 5 C -5.677 -2.219 -1.0964 0
M  V30 6 C -4.6692 -0.9522 0.6952 0
M  V30 7 C -4.5413 -1.6042 -0.5416 0
M  V30 8 C -3.2486 -1.6179 -1.2564 0
M  V30 9 C -2.7736 -2.7367 -1.8373 0
M  V30 10 C -2.4547 -0.3333 -1.3289 0
M  V30 11 C -1.4606 -2.7979 -2.5721 0
M  V30 12 C -1.3203 -0.4095 -2.3674 0
M  V30 13 N -0.5517 -1.6647 -2.3217 0
M  V30 14 C 0.2133 -1.8666 -1.0806 0
M  V30 15 C 1.3169 -0.8219 -0.8749 0
M  V30 16 C 2.1599 -1.1542 0.3557 0
M  V30 17 C 3.2751 -0.136 0.5184 0
M  V30 18 N 4.4346 -0.4452 0.034 0
M  V30 19 N 2.9647 1.0395 1.1516 0
M  V30 20 C 5.4688 0.4575 0.1544 0
M  V30 21 C 3.9423 2.0245 1.3151 0
M  V30 22 O 6.595 0.221 -0.2716 0
M  V30 23 C 5.229 1.7663 0.8214 0
M  V30 24 C 3.6833 3.2522 1.9518 0
M  V30 25 C 6.2566 2.7059 0.9508 0
M  V30 26 C 4.7232 4.1905 2.0767 0
M  V30 27 C 2.3249 3.5872 2.5015 0
M  V30 28 C 5.9998 3.92 1.5803 0
M  V30 29 H -7.7801 -2.6654 -0.8578 0
M  V30 30 H -5.9936 -0.4278 2.3241 0
M  V30 31 H -5.6202 -2.7132 -2.0638 0
M  V30 32 H -3.8128 -0.4714 1.1605 0
M  V30 33 H -3.3322 -3.6682 -1.8003 0
M  V30 34 H -3.1139 0.5007 -1.5996 0
M  V30 35 H -2.0285 -0.1074 -0.344 0
M  V30 36 H -0.9608 -3.7471 -2.3426 0
M  V30 37 H -1.6798 -2.8367 -3.6469 0
M  V30 38 H -0.6638 0.4611 -2.2639 0
M  V30 39 H -1.7532 -0.3093 -3.3728 0
M  V30 40 H 0.7043 -2.8474 -1.1325 0
M  V30 41 H -0.4387 -1.8928 -0.1991 0
M  V30 42 H 0.8858 0.1774 -0.7469 0
M  V30 43 H 1.961 -0.7789 -1.7623 0
M  V30 44 H 1.5388 -1.1489 1.2589 0
M  V30 45 H 2.6011 -2.1532 0.2608 0
M  V30 46 H 2.0316 1.2091 1.4965 0
M  V30 47 H 7.2498 2.4911 0.5627 0
M  V30 48 H 4.5452 5.1471 2.5657 0
M  V30 49 H 2.0387 2.8634 3.2714 0
M  V30 50 H 1.5797 3.5813 1.6996 0
M  V30 51 H 2.3086 4.5816 2.9605 0
M  V30 52 H 6.7934 4.6562 1.6849 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 6 7
M  V30 29 1 12 13
M  V30 30 2 21 23
M  V30 31 1 26 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 9 33
M  V30 37 1 10 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 11 37
M  V30 41 1 12 38
M  V30 42 1 12 39
M  V30 43 1 14 40
M  V30 44 1 14 41
M  V30 45 1 15 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 16 45
M  V30 49 1 19 46
M  V30 50 1 25 47
M  V30 51 1 26 48
M  V30 52 1 27 49
M  V30 53 1 27 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448889

>  <DATABASE_ID>
DB03072

>  <SMILES>
CC1=CC=CC2=C1N=C(CCCN1CCC(=CC1)C1=CC=C(F)C=C1)NC2=O

$$$$
DB02562
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 0.873 3.0979 -1.4289 0
M  V30 2 C 0.5672 1.9852 -1.8407 0
M  V30 3 N 0.0613 1.7866 -3.1185 0
M  V30 4 C 0.7625 0.7987 -0.8909 0
M  V30 5 C -0.0251 0.5661 -3.5423 0
M  V30 6 N 0.8272 0.9474 0.395 0
M  V30 7 C 0.7876 -0.5545 -1.5547 0
M  V30 8 N 0.3289 -0.5399 -2.8376 0
M  V30 9 N -0.4989 0.315 -4.7789 0
M  V30 10 C 0.9304 -0.3052 1.1817 0 CFG=1
M  V30 11 N 1.1999 -1.6207 -0.9547 0
M  V30 12 C -0.4811 -0.7759 1.6262 0 CFG=1
M  V30 13 C 1.7289 -1.3697 0.4015 0
M  V30 14 O -0.4258 -2.1475 2.0657 0
M  V30 15 C -1.0863 0.0259 2.8035 0 CFG=1
M  V30 16 O -0.331 -0.2196 3.9962 0
M  V30 17 C -1.1928 1.5255 2.5924 0
M  V30 18 H 0.3146 -1.4405 -3.2934 0
M  V30 19 H -0.7698 1.1113 -5.3467 0
M  V30 20 H -0.6199 -0.6034 -5.1775 0
M  V30 21 H 1.5207 -0.0847 2.0799 0
M  V30 22 H -1.1658 -0.7337 0.7702 0
M  V30 23 H 1.7575 -2.3176 0.9486 0
M  V30 24 H 2.7725 -1.0436 0.3006 0
M  V30 25 H -1.3426 -2.4742 2.1058 0
M  V30 26 H -2.0897 -0.3701 3.0026 0
M  V30 27 H -0.0611 -1.1578 3.9531 0
M  V30 28 H -1.7109 1.7631 1.6587 0
M  V30 29 H -1.7503 1.9802 3.4193 0
M  V30 30 H -0.2089 2.005 2.5966 0
M  V30 END ATOM
M  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 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 11 13
M  V30 19 1 8 18
M  V30 20 1 9 19
M  V30 21 1 9 20
M  V30 22 1 10 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 12 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
133246

>  <DATABASE_ID>
DB02562

>  <SMILES>
[H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O

$$$$
DB03380
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 1.9444 -2.0223 -0.0777 0
M  V30 2 C 0.8616 -2.4236 -0.496 0
M  V30 3 N 0.8104 -3.289 -1.5513 0
M  V30 4 C -0.5006 -1.9952 0.0846 0 CFG=1
M  V30 5 N -0.3853 -1.8192 1.5457 0
M  V30 6 C -1.0651 -0.7787 -0.679 0
M  V30 7 C -0.5185 0.5752 -0.2807 0
M  V30 8 C -1.2862 1.4432 0.5126 0
M  V30 9 C 0.7537 0.9891 -0.6973 0
M  V30 10 C -0.7904 2.695 0.8857 0
M  V30 11 C 1.2497 2.2395 -0.3236 0
M  V30 12 C 0.476 3.0821 0.4635 0
M  V30 13 O 0.9995 4.2941 0.8037 0
M  V30 14 H -0.0461 -3.6919 -1.9022 0
M  V30 15 H 1.6911 -3.5939 -1.9451 0
M  V30 16 H -1.1919 -2.832 -0.0779 0
M  V30 17 H 0.5135 -1.3538 1.7193 0
M  V30 18 H -1.088 -1.1565 1.8672 0
M  V30 19 H -0.9135 -0.9046 -1.7591 0
M  V30 20 H -2.1547 -0.7636 -0.5386 0
M  V30 21 H -2.2798 1.1513 0.8455 0
M  V30 22 H 1.3772 0.3428 -1.3112 0
M  V30 23 H -1.4027 3.3481 1.4991 0
M  V30 24 H 2.2396 2.5511 -0.6444 0
M  V30 25 H 0.3606 4.7601 1.3667 0
M  V30 END ATOM
M  V30 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 3 15
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
151243

>  <DATABASE_ID>
DB03380

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

$$$$
DB02796
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 4.0828 2.5603 2.4802 0
M  V30 2 C 3.0609 2.675 1.8163 0
M  V30 3 N 2.6419 3.8649 1.2469 0
M  V30 4 C 2.1807 1.5687 1.5491 0
M  V30 5 C 1.5448 3.8723 0.5591 0
M  V30 6 N 2.3031 0.2758 1.9759 0
M  V30 7 C 1.0367 1.6522 0.8035 0
M  V30 8 N 0.6865 2.8345 0.2761 0
M  V30 9 C 1.2471 -0.4564 1.4838 0
M  V30 10 C 0.4247 0.381 0.7392 0
M  V30 11 C -0.8261 0.0155 0.0052 0 CFG=2
M  V30 12 O -1.5177 -1.0896 0.6228 0
M  V30 13 C -0.5372 -0.4155 -1.437 0 CFG=2
M  V30 14 C -2.0744 -1.9187 -0.4352 0 CFG=1
M  V30 15 O -0.3784 0.676 -2.3444 0
M  V30 16 C -1.7834 -1.2193 -1.76 0 CFG=1
M  V30 17 C -1.3974 -3.2868 -0.3282 0
M  V30 18 O -2.8488 -0.3187 -2.094 0
M  V30 19 O -1.6604 -3.8579 0.9527 0
M  V30 20 H 1.2047 4.8215 0.1109 0
M  V30 21 H 3.0547 -0.0702 2.5618 0
M  V30 22 H -0.164 3.0079 -0.248 0
M  V30 23 H 1.1624 -1.5115 1.7131 0
M  V30 24 H -1.5098 0.8744 0.0213 0
M  V30 25 H 0.3475 -1.0612 -1.4989 0
M  V30 26 H -3.1477 -2.0085 -0.2354 0
M  V30 27 H 0.5039 1.054 -2.1665 0
M  V30 28 H -1.6576 -1.8994 -2.6071 0
M  V30 29 H -1.7693 -3.9741 -1.0936 0
M  V30 30 H -0.3102 -3.2052 -0.4247 0
M  V30 31 H -2.4484 0.3415 -2.6962 0
M  V30 32 H -1.5848 -3.1226 1.5934 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 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 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 2 9 10
M  V30 21 1 14 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 11 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 17 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=(4 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
122671

>  <DATABASE_ID>
DB02796

>  <SMILES>
[H]N1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]

$$$$
DB02617
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.9271 -3.6157 -0.8829 0
M  V30 2 C -0.2188 -3.4388 -0.685 0
M  V30 3 C 0.3992 -2.2618 -0.2127 0
M  V30 4 C 0.5382 -4.5634 -1.0487 0
M  V30 5 C 1.8153 -2.2801 -0.1313 0
M  V30 6 C -0.3253 -0.9722 0.2489 0 CFG=1
M  V30 7 C 1.9229 -4.5398 -0.9517 0
M  V30 8 C 2.5671 -3.4004 -0.4955 0
M  V30 9 O -1.7527 -0.9962 0.1402 0
M  V30 10 C -0.015 -0.6424 1.7378 0
M  V30 11 C 0.1209 0.2002 -0.6791 0
M  V30 12 Cl 2.8411 -5.9214 -1.4019 0
M  V30 13 N -0.2327 -1.7502 2.6543 0
M  V30 14 C -0.5559 1.5504 -0.3925 0
M  V30 15 C -1.4448 -2.2619 3.0211 0
M  V30 16 C 0.7309 -2.4366 3.3399 0
M  V30 17 C -0.1023 2.617 -1.3936 0
M  V30 18 N -1.3083 -3.2464 3.881 0
M  V30 19 C 0.0413 -3.3644 4.0851 0
M  V30 20 C -0.7682 3.9647 -1.1106 0
M  V30 21 C -0.3154 5.029 -2.1097 0
M  V30 22 C -0.9751 6.3704 -1.8319 0
M  V30 23 H 0.0414 -5.4623 -1.4072 0
M  V30 24 H 2.3643 -1.4119 0.231 0
M  V30 25 H 3.6511 -3.3749 -0.4151 0
M  V30 26 H -2.0056 -1.6322 -0.5513 0
M  V30 27 H -0.6599 0.1662 2.1038 0
M  V30 28 H 1.0244 -0.3183 1.8664 0
M  V30 29 H 1.2066 0.3451 -0.6279 0
M  V30 30 H -0.1092 -0.074 -1.7183 0
M  V30 31 H -0.308 1.8858 0.6203 0
M  V30 32 H -1.6456 1.4479 -0.4468 0
M  V30 33 H -2.3842 -1.8883 2.6328 0
M  V30 34 H 1.7864 -2.2259 3.247 0
M  V30 35 H -0.348 2.293 -2.4121 0
M  V30 36 H 0.9875 2.7282 -1.3431 0
M  V30 37 H 0.4438 -4.1076 4.7608 0
M  V30 38 H -0.5231 4.2892 -0.0919 0
M  V30 39 H -1.8583 3.8538 -1.1607 0
M  V30 40 H 0.7732 5.1469 -2.0606 0
M  V30 41 H -0.5619 4.7115 -3.1295 0
M  V30 42 H -0.6372 7.1165 -2.5578 0
M  V30 43 H -2.0647 6.2944 -1.905 0
M  V30 44 H -0.722 6.7322 -0.8302 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 18 19
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 14 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 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 22 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>
5289140

>  <DATABASE_ID>
DB02617

>  <SMILES>
CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl

$$$$
DB03191
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 -1.9589 1.8021 -1.4101 0
M  V30 2 C -0.7867 1.467 -1.4927 0
M  V30 3 O -0.1425 1.5194 -2.6762 0
M  V30 4 C 0.0862 0.916 -0.3633 0 CFG=1
M  V30 5 N -0.3391 1.5112 0.9236 0
M  V30 6 C -0.022 -0.6141 -0.3702 0
M  V30 7 C 0.98 -1.262 0.5365 0 CFG=2
M  V30 8 O 0.7434 -2.6605 0.749 0
M  V30 9 C 0.595 -1.8043 1.8895 0
M  V30 10 H -0.81 1.8933 -3.2896 0
M  V30 11 H 1.1198 1.2343 -0.5413 0
M  V30 12 H -1.358 1.4439 0.9907 0
M  V30 13 H 0.0409 0.9778 1.7014 0
M  V30 14 H 0.1525 -0.9879 -1.3873 0
M  V30 15 H -1.0429 -0.9223 -0.1072 0
M  V30 16 H 2.002 -0.9577 0.3524 0
M  V30 17 H -0.4087 -1.6411 2.2611 0
M  V30 18 H 1.3574 -1.8617 2.6566 0
M  V30 END ATOM
M  V30 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 8 9
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 9 17
M  V30 18 1 9 18
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>
447569

>  <DATABASE_ID>
DB03191

>  <SMILES>
[H][C@](N)(C[C@@]1([H])CO1)C(O)=O

$$$$
DB02650
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.6697 1.7228 -0.7654 0
M  V30 2 C 0.4693 0.0458 -0.233 0
M  V30 3 Cl 1.7747 -0.4072 0.8897 0
M  V30 4 Cl 0.4723 -1.0528 -1.634 0
M  V30 5 C -0.8449 -0.1544 0.4963 0
M  V30 6 O -1.7012 0.6998 0.7199 0
M  V30 7 H -1.021 -1.1863 0.8511 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6407

>  <DATABASE_ID>
DB02650

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

$$$$
DB02699
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.4583 2.501 3.3619 0
M  V30 2 C -3.2285 2.4668 3.4064 0
M  V30 3 C -2.471 1.3962 2.6745 0
M  V30 4 C -2.4673 3.4588 4.2465 0
M  V30 5 C -1.117 1.3768 2.7124 0
M  V30 6 C -3.3608 0.3886 1.9945 0
M  V30 7 C -1.0918 3.7173 3.6652 0
M  V30 8 C -0.3497 0.3311 2.037 0
M  V30 9 C -0.2735 2.4202 3.471 0
M  V30 10 C -0.3092 0.1857 0.7011 0
M  V30 11 C 1.0098 2.8247 2.7055 0
M  V30 12 C 0.1427 1.8448 4.8415 0
M  V30 13 C 0.4575 -0.8153 -0.0464 0
M  V30 14 C 0.3767 -0.801 -1.3945 0
M  V30 15 C 1.2825 -1.7926 0.7546 0
M  V30 16 C 1.0421 -1.6875 -2.331 0
M  V30 17 C 0.8863 -1.5794 -3.662 0
M  V30 18 C 1.5113 -2.4212 -4.6855 0
M  V30 19 C 1.2427 -2.1578 -5.9817 0
M  V30 20 C 2.4161 -3.5347 -4.2216 0
M  V30 21 C 1.7496 -2.8516 -7.2043 0
M  V30 22 O 0.6347 -3.3807 -7.906 0
M  V30 23 H -2.4138 3.0809 5.2722 0
M  V30 24 H -3.0291 4.3998 4.2627 0
M  V30 25 H -2.827 -0.4991 1.6463 0
M  V30 26 H -4.1313 0.0273 2.685 0
M  V30 27 H -3.8556 0.845 1.1309 0
M  V30 28 H -0.5525 4.4199 4.3134 0
M  V30 29 H -1.2128 4.2221 2.696 0
M  V30 30 H 0.239 -0.3048 2.693 0
M  V30 31 H -0.8976 0.8792 0.0989 0
M  V30 32 H 1.7166 1.9919 2.6167 0
M  V30 33 H 1.5368 3.634 3.225 0
M  V30 34 H 0.7766 3.1777 1.694 0
M  V30 35 H -0.7187 1.4865 5.4156 0
M  V30 36 H 0.6547 2.6016 5.4469 0
M  V30 37 H 0.8306 0.9988 4.729 0
M  V30 38 H -0.2541 -0.0466 -1.8669 0
M  V30 39 H 1.8225 -2.5193 0.1446 0
M  V30 40 H 2.0352 -1.2616 1.3483 0
M  V30 41 H 0.6425 -2.369 1.4323 0
M  V30 42 H 1.685 -2.4585 -1.924 0
M  V30 43 H 0.2333 -0.7915 -4.039 0
M  V30 44 H 0.5768 -1.3288 -6.2237 0
M  V30 45 H 2.8313 -4.1289 -5.0377 0
M  V30 46 H 3.2665 -3.1301 -3.6616 0
M  V30 47 H 1.8686 -4.2309 -3.5763 0
M  V30 48 H 2.448 -3.6658 -7.0078 0
M  V30 49 H 2.2526 -2.1312 -7.8566 0
M  V30 50 H 0.1459 -3.9369 -7.2752 0
M  V30 END ATOM
M  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 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 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 1 21 22
M  V30 22 1 7 9
M  V30 23 1 4 23
M  V30 24 1 4 24
M  V30 25 1 6 25
M  V30 26 1 6 26
M  V30 27 1 6 27
M  V30 28 1 7 28
M  V30 29 1 7 29
M  V30 30 1 8 30
M  V30 31 1 10 31
M  V30 32 1 11 32
M  V30 33 1 11 33
M  V30 34 1 11 34
M  V30 35 1 12 35
M  V30 36 1 12 36
M  V30 37 1 12 37
M  V30 38 1 14 38
M  V30 39 1 15 39
M  V30 40 1 15 40
M  V30 41 1 15 41
M  V30 42 1 16 42
M  V30 43 1 17 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 21 48
M  V30 49 1 21 49
M  V30 50 1 22 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5289090

>  <DATABASE_ID>
DB02699

>  <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C

$$$$
DB03153
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 1.2922 2.4239 -1.4538 0
M  V30 2 C 0.7985 1.6994 -0.5965 0
M  V30 3 N 0.6209 2.1107 0.7259 0
M  V30 4 C 0.3566 0.3156 -0.9387 0
M  V30 5 C 0.0919 1.2876 1.574 0
M  V30 6 N 0.419 -0.3197 -2.1444 0
M  V30 7 C -0.1714 -0.4277 0.0262 0
M  V30 8 N -0.3253 0.0142 1.3011 0
M  V30 9 N -0.0597 -1.4905 -2.0192 0
M  V30 10 C -0.5036 -1.7172 -0.6072 0
M  V30 11 H -0.061 1.5837 2.6253 0
M  V30 12 H -0.7332 -0.5853 2.0083 0
M  V30 13 H 0.0551 -2.5509 -0.1724 0
M  V30 14 H -1.5767 -1.9277 -0.5854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 8
M  V30 11 1 9 10
M  V30 12 1 5 11
M  V30 13 1 8 12
M  V30 14 1 10 13
M  V30 15 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3318551

>  <DATABASE_ID>
DB03153

>  <SMILES>
OC1=NC=NC2=C1N=NC2

$$$$
DB03262
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.4186 -2.0867 -0.1668 0
M  V30 2 O 2.8172 -2.4559 -0.2266 0
M  V30 3 O 0.4181 -2.6539 -1.0466 0
M  V30 4 N 1.2841 -0.385 -0.1517 0
M  V30 5 C 0.8829 -2.5043 1.447 0
M  V30 6 C 1.7599 0.2691 -1.3346 0
M  V30 7 C 0.2858 0.267 0.6926 0
M  V30 8 S 1.164 -4.0305 2.1093 0
M  V30 9 C 0.1961 -1.6641 2.2775 0
M  V30 10 C 1.0739 0.1828 -2.5478 0
M  V30 11 C 2.9397 1.0158 -1.2525 0
M  V30 12 C -0.1368 -0.3514 1.8229 0
M  V30 13 C -0.1796 1.6857 0.3819 0
M  V30 14 C 0.3578 -3.5893 3.5645 0
M  V30 15 C -0.1191 -2.2868 3.5145 0
M  V30 16 C 1.5706 0.8465 -3.6645 0
M  V30 17 C 3.4322 1.6743 -2.3809 0
M  V30 18 N -1.0411 1.7802 -0.8029 0
M  V30 19 S 0.2899 -4.8512 4.8134 0
M  V30 20 O 0.8674 0.7467 -4.8291 0
M  V30 21 C 2.7451 1.591 -3.5926 0
M  V30 22 C -2.3661 1.1614 -0.6026 0
M  V30 23 C -1.2144 3.1846 -1.2223 0
M  V30 24 O -0.5201 -5.9075 4.2583 0
M  V30 25 O 1.6483 -5.0189 5.2687 0
M  V30 26 N -0.572 -4.2063 6.0958 0
M  V30 27 C -3.2539 1.3259 -1.8475 0
M  V30 28 C -2.1291 3.2925 -2.4519 0
M  V30 29 O -3.4123 2.7102 -2.1869 0
M  V30 30 H 0.1515 -0.3852 -2.6252 0
M  V30 31 H 3.4834 1.0744 -0.3134 0
M  V30 32 H -0.8325 0.1954 2.4585 0
M  V30 33 H 0.717 2.3042 0.2444 0
M  V30 34 H -0.6932 2.1218 1.2501 0
M  V30 35 H -0.6624 -1.8228 4.3281 0
M  V30 36 H 4.3542 2.2464 -2.3153 0
M  V30 37 H 1.372 1.1771 -5.5382 0
M  V30 38 H 3.1376 2.1076 -4.463 0
M  V30 39 H -2.264 0.0906 -0.3959 0
M  V30 40 H -2.8677 1.6277 0.2552 0
M  V30 41 H -1.6515 3.7663 -0.4001 0
M  V30 42 H -0.242 3.6251 -1.4709 0
M  V30 43 H -0.0772 -3.4827 6.61 0
M  V30 44 H -1.565 -4.0889 5.9139 0
M  V30 45 H -4.2502 0.9189 -1.6475 0
M  V30 46 H -2.8392 0.7853 -2.707 0
M  V30 47 H -2.2897 4.346 -2.7024 0
M  V30 48 H -1.6813 2.8062 -3.327 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 27 29
M  V30 29 1 9 12
M  V30 30 2 14 15
M  V30 31 1 17 21
M  V30 32 1 28 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 13 34
M  V30 38 1 15 35
M  V30 39 1 17 36
M  V30 40 1 20 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 26 43
M  V30 47 1 26 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4369172

>  <DATABASE_ID>
DB03262

>  <SMILES>
NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1

$$$$
DB02624
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 -2.1957 0.235 1.1758 0
M  V30 2 C -1.013 0.0797 0.9146 0
M  V30 3 O -0.1192 -0.5728 1.7208 0
M  V30 4 C -0.296 0.5817 -0.3275 0 CFG=2
M  V30 5 C 1.1618 -0.5769 1.0842 0
M  V30 6 N -1.1293 0.5307 -1.535 0
M  V30 7 C 0.8796 -0.3649 -0.3832 0
M  V30 8 H 0.0321 1.6101 -0.1396 0
M  V30 9 H 1.6601 -1.5329 1.2693 0
M  V30 10 H 1.7677 0.2285 1.513 0
M  V30 11 H -1.9721 1.0851 -1.3555 0
M  V30 12 H -1.4803 -0.4197 -1.666 0
M  V30 13 H 0.5936 -1.3212 -0.8404 0
M  V30 14 H 1.7384 0.0311 -0.9324 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 4 8
M  V30 9 1 5 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 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>
7057884

>  <DATABASE_ID>
DB02624

>  <SMILES>
N[C@@H]1CCOC1=O

$$$$
DB03388
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.5511 -1.563 -1.3161 0
M  V30 2 C 2.8077 -0.5969 0.0918 0
M  V30 3 C 2.4767 0.761 0.14 0
M  V30 4 C 3.3766 -1.209 1.2114 0
M  V30 5 C 1.8792 1.4543 -1.0177 0
M  V30 6 C 2.7615 1.5203 1.2825 0
M  V30 7 C 3.629 -0.4564 2.3586 0
M  V30 8 O 2.6679 1.9845 -1.7966 0
M  V30 9 N 0.4806 1.4785 -1.144 0
M  V30 10 C 3.3306 0.9056 2.3979 0
M  V30 11 Cl 4.3285 -1.2131 3.7363 0
M  V30 12 C -0.338 0.7872 -0.2338 0
M  V30 13 C -0.1496 2.1292 -2.3126 0
M  V30 14 C -0.8599 1.3121 0.9368 0
M  V30 15 C -0.7758 -0.554 -0.463 0
M  V30 16 C 0.1909 1.4113 -3.6205 0
M  V30 17 C 0.1577 3.625 -2.4044 0
M  V30 18 S -1.8064 0.137 1.7552 0
M  V30 19 C -0.6788 2.6368 1.4914 0
M  V30 20 C -1.5612 -1.0604 0.5549 0
M  V30 21 O 0.0765 3.5158 1.1006 0
M  V30 22 O -1.4592 2.8819 2.5696 0
M  V30 23 C -2.1477 -2.4094 0.6826 0
M  V30 24 C -3.3498 -2.6415 1.3714 0
M  V30 25 C -1.5444 -3.5009 0.0343 0
M  V30 26 C -3.909 -3.922 1.438 0
M  V30 27 C -2.1021 -4.7816 0.1009 0
M  V30 28 C -3.2835 -4.9917 0.805 0
M  V30 29 H 3.6298 -2.2658 1.1884 0
M  V30 30 H 2.546 2.587 1.2989 0
M  V30 31 H 3.5457 1.4929 3.2875 0
M  V30 32 H -1.2368 2.0444 -2.1767 0
M  V30 33 H -0.5112 -1.1242 -1.3454 0
M  V30 34 H 1.2524 1.4959 -3.8722 0
M  V30 35 H -0.0501 0.3452 -3.5538 0
M  V30 36 H -0.3822 1.8346 -4.4522 0
M  V30 37 H 1.2138 3.8226 -2.6078 0
M  V30 38 H -0.4231 4.0852 -3.2111 0
M  V30 39 H -0.1043 4.1358 -1.4731 0
M  V30 40 H -1.2294 3.8013 2.8145 0
M  V30 41 H -3.8806 -1.8288 1.8616 0
M  V30 42 H -0.6165 -3.3749 -0.5188 0
M  V30 43 H -4.8376 -4.0792 1.981 0
M  V30 44 H -1.6115 -5.613 -0.3986 0
M  V30 45 H -3.7186 -5.9864 0.8568 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 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 1 14 19
M  V30 19 2 15 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 7 10
M  V30 29 1 18 20
M  V30 30 1 27 28
M  V30 31 1 4 29
M  V30 32 1 6 30
M  V30 33 1 10 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 16 36
M  V30 39 1 17 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 22 40
M  V30 43 1 24 41
M  V30 44 1 25 42
M  V30 45 1 26 43
M  V30 46 1 27 44
M  V30 47 1 28 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
657065

>  <DATABASE_ID>
DB03388

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

$$$$
DB03068
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 1.7554 0.7976 0.7976 0
M  V30 2 C 0.9286 1.7023 0.7176 0
M  V30 3 N 1.195 2.933 1.2716 0
M  V30 4 N -0.2898 1.5215 0.0542 0
M  V30 5 C 0.3039 3.8577 1.1822 0
M  V30 6 C -1.2277 2.5341 -0.0149 0
M  V30 7 C -0.607 0.2221 -0.5351 0 CFG=2
M  V30 8 C -0.9997 3.7291 0.527 0
M  V30 9 O -0.848 -0.7233 0.525 0
M  V30 10 C 0.4384 -0.3763 -1.4975 0 CFG=2
M  V30 11 C -0.2283 -1.965 0.1325 0 CFG=1
M  V30 12 O -0.1981 -0.7866 -2.725 0
M  V30 13 C 0.9514 -1.6067 -0.7611 0 CFG=1
M  V30 14 C 0.187 -2.7227 1.3895 0
M  V30 15 O 1.2891 -2.6393 -1.6908 0
M  V30 16 O -0.9701 -3.0436 2.1607 0
M  V30 17 H 0.512 4.8446 1.6274 0
M  V30 18 H -2.1644 2.3229 -0.5228 0
M  V30 19 H -1.5588 0.3134 -1.074 0
M  V30 20 H -1.6922 4.5571 0.5088 0
M  V30 21 H 1.2351 0.3169 -1.7812 0
M  V30 22 H -0.981 -2.5483 -0.4129 0
M  V30 23 H 0.3054 -1.5796 -3.0099 0
M  V30 24 H 1.8416 -1.3655 -0.1738 0
M  V30 25 H 0.6993 -3.6562 1.14 0
M  V30 26 H 0.8427 -2.1154 2.022 0
M  V30 27 H 1.7225 -3.3536 -1.1887 0
M  V30 28 H -1.4574 -2.2028 2.2627 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 6 8
M  V30 17 1 11 13
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 10 21
M  V30 23 1 11 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 10 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
100016

>  <DATABASE_ID>
DB03068

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

$$$$
DB03285
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4272 -1.9033 1.3479 0
M  V30 2 C -0.4126 -1.291 1.02 0
M  V30 3 C 0.8905 -1.6698 1.6305 0
M  V30 4 C -0.4598 -0.1453 0.0729 0
M  V30 5 C 0.8988 -2.3639 2.8521 0
M  V30 6 C 2.1153 -1.3771 1.0096 0
M  V30 7 C -1.5669 0.0615 -0.6566 0
M  V30 8 O -0.246 -2.7305 3.5109 0
M  V30 9 C 2.1002 -2.7181 3.4628 0
M  V30 10 C 3.3219 -1.7401 1.6189 0
M  V30 11 C -1.7087 1.1627 -1.6165 0
M  V30 12 C 3.3026 -2.4017 2.843 0
M  V30 13 C -1.29 2.4681 -1.3207 0
M  V30 14 C -2.3278 0.9117 -2.8479 0
M  V30 15 O 4.4567 -2.7693 3.4684 0
M  V30 16 C -1.4631 3.4991 -2.2495 0
M  V30 17 C -2.4991 1.94 -3.7775 0
M  V30 18 C -2.0646 3.2236 -3.4725 0
M  V30 19 O -2.2541 4.1972 -4.4074 0
M  V30 20 H 0.3994 0.5076 -0.001 0
M  V30 21 H 2.1585 -0.8878 0.0407 0
M  V30 22 H -2.4168 -0.6152 -0.58 0
M  V30 23 H -1.007 -2.5768 2.9063 0
M  V30 24 H 2.0949 -3.2458 4.4123 0
M  V30 25 H 4.2598 -1.5058 1.1237 0
M  V30 26 H -0.8397 2.7006 -0.3586 0
M  V30 27 H -2.6768 -0.0877 -3.0983 0
M  V30 28 H 5.2145 -2.5049 2.9219 0
M  V30 29 H -1.1315 4.5015 -1.9981 0
M  V30 30 H -2.9738 1.7392 -4.7338 0
M  V30 31 H -1.9291 5.0398 -4.0504 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 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 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 18 19
M  V30 19 1 10 12
M  V30 20 1 17 18
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 10 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 19 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
638278

>  <DATABASE_ID>
DB03285

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

$$$$
DB03159
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 0.3183 1.3535 -1.2739 0
M  V30 2 C 1.0532 0.2231 -1.5553 0
M  V30 3 C 1.9289 0.2531 -2.6592 0
M  V30 4 C 0.9437 -0.9019 -0.7101 0
M  V30 5 C 2.0321 1.4135 -3.5644 0
M  V30 6 C 2.7426 -0.8721 -2.8717 0
M  V30 7 C 0.0433 -0.9259 0.4511 0
M  V30 8 C 1.8109 -1.9782 -0.934 0
M  V30 9 C 3.2623 2.0602 -3.7736 0
M  V30 10 C 0.9091 1.8972 -4.2554 0
M  V30 11 C 2.6943 -1.9711 -2.0134 0
M  V30 12 N -1.1776 -0.2838 0.4547 0
M  V30 13 C 0.1596 -1.5401 1.6864 0
M  V30 14 C 3.3654 3.151 -4.6413 0
M  V30 15 C 1.0101 2.9875 -5.1237 0
M  V30 16 C -1.8263 -0.4544 1.6546 0
M  V30 17 C -1.0013 -1.2432 2.4527 0
M  V30 18 C 2.2388 3.6134 -5.3165 0
M  V30 19 C -3.0696 0.0233 2.0846 0
M  V30 20 C -1.4274 -1.5775 3.7524 0
M  V30 21 C -3.4797 -0.3185 3.3774 0
M  V30 22 C -2.67 -1.1051 4.2011 0
M  V30 23 C -3.1355 -1.4553 5.5682 0
M  V30 24 N -2.3385 -1.4562 6.589 0
M  V30 25 N -4.4296 -1.7931 5.7842 0
M  V30 26 H 0.56 1.5922 -0.3592 0
M  V30 27 H 3.4285 -0.8957 -3.7168 0
M  V30 28 H 1.7845 -2.8526 -0.2878 0
M  V30 29 H 4.1531 1.7207 -3.2494 0
M  V30 30 H -0.0591 1.4206 -4.1165 0
M  V30 31 H 3.3415 -2.8265 -2.1908 0
M  V30 32 H -1.5397 0.241 -0.3312 0
M  V30 33 H 1.0016 -2.134 2.0179 0
M  V30 34 H 4.3252 3.6394 -4.7866 0
M  V30 35 H 0.1276 3.346 -5.6466 0
M  V30 36 H 2.3175 4.462 -5.9906 0
M  V30 37 H -3.6942 0.6397 1.4457 0
M  V30 38 H -0.8104 -2.2103 4.3826 0
M  V30 39 H -4.4324 0.0558 3.7445 0
M  V30 40 H -1.3986 -1.1521 6.3187 0
M  V30 41 H -5.0981 -1.9334 5.0417 0
M  V30 42 H -4.688 -2.0412 6.7305 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 12
M  V30 12 2 7 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 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 11
M  V30 26 1 15 18
M  V30 27 2 16 17
M  V30 28 1 21 22
M  V30 29 1 1 26
M  V30 30 1 6 27
M  V30 31 1 8 28
M  V30 32 1 9 29
M  V30 33 1 10 30
M  V30 34 1 11 31
M  V30 35 1 12 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 15 35
M  V30 39 1 18 36
M  V30 40 1 19 37
M  V30 41 1 20 38
M  V30 42 1 21 39
M  V30 43 1 24 40
M  V30 44 1 25 41
M  V30 45 1 25 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447476

>  <DATABASE_ID>
DB03159

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

$$$$
DB03102
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 -1.8034 0.2457 0.0819 0
M  V30 2 C -0.3494 0.2318 -0.7972 0
M  V30 3 C -1.0475 -0.3377 1.4785 0
M  V30 4 N -0.3146 0.6298 -2.1248 0
M  V30 5 C 0.7309 -0.2147 -0.0415 0
M  V30 6 C 0.3102 -0.5223 1.3058 0
M  V30 7 C -1.7979 -0.5776 2.7502 0
M  V30 8 C -1.3627 1.1037 -2.8929 0
M  V30 9 C 2.0689 -0.3323 -0.6067 0
M  V30 10 C 1.1288 -1.0298 2.4571 0
M  V30 11 O -0.9917 -1.3979 3.6202 0
M  V30 12 O -2.5283 1.2903 -2.5831 0
M  V30 13 C -0.8872 1.4188 -4.3364 0
M  V30 14 O 2.3735 -0.0293 -1.7532 0
M  V30 15 O 3.0108 -0.8235 0.2264 0
M  V30 16 C 0.342 -0.8885 3.7702 0
M  V30 17 O 0.2628 1.2563 -4.7039 0
M  V30 18 O -1.8416 1.884 -5.1462 0
M  V30 19 H 0.5917 0.5628 -2.595 0
M  V30 20 H -2.0228 0.3655 3.2602 0
M  V30 21 H -2.7348 -1.1134 2.5693 0
M  V30 22 H 1.3492 -2.0889 2.278 0
M  V30 23 H 2.0742 -0.4868 2.5482 0
M  V30 24 H 3.8184 -0.8373 -0.3271 0
M  V30 25 H 0.836 -1.4631 4.5603 0
M  V30 26 H 0.2954 0.1569 4.1003 0
M  V30 27 H -1.4026 2.034 -6.0066 0
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 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 5 6
M  V30 19 1 11 16
M  V30 20 1 4 19
M  V30 21 1 7 20
M  V30 22 1 7 21
M  V30 23 1 10 22
M  V30 24 1 10 23
M  V30 25 1 15 24
M  V30 26 1 16 25
M  V30 27 1 16 26
M  V30 28 1 18 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444765

>  <DATABASE_ID>
DB03102

>  <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(COCC2)S1

$$$$
DB02947
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 F 4.4963 0.6413 2.1659 0
M  V30 2 C 3.6784 0.856 1.1233 0
M  V30 3 N 4.0671 1.8097 0.2495 0
M  V30 4 N 2.5645 0.093 1.0797 0
M  V30 5 C 3.2804 2.0673 -0.8175 0
M  V30 6 C 1.8217 0.3866 0.0026 0
M  V30 7 N 3.6787 3.0393 -1.706 0
M  V30 8 C 2.0935 1.3324 -0.9704 0
M  V30 9 N 0.628 -0.1729 -0.3684 0
M  V30 10 N 1.0963 1.3529 -1.9224 0
M  V30 11 C 0.243 0.4257 -1.5379 0
M  V30 12 C -0.0617 -1.2172 0.3703 0 CFG=2
M  V30 13 O -1.1081 -1.7739 -0.4598 0
M  V30 14 C -0.7204 -0.719 1.6493 0
M  V30 15 C -2.3648 -1.5904 0.2299 0 CFG=1
M  V30 16 C -2.1413 -0.4492 1.2109 0 CFG=1
M  V30 17 C -3.4605 -1.3034 -0.7917 0
M  V30 18 O -3.0194 -0.4764 2.3192 0
M  V30 19 O -3.6166 -2.4214 -1.6623 0
M  V30 20 H 4.547 3.5214 -1.5352 0
M  V30 21 H 3.1045 3.2368 -2.5134 0
M  V30 22 H -0.6599 0.1522 -2.0693 0
M  V30 23 H 0.6733 -2.0048 0.5697 0
M  V30 24 H -0.7101 -1.5108 2.4096 0
M  V30 25 H -0.2448 0.1572 2.1009 0
M  V30 26 H -2.5896 -2.5299 0.7508 0
M  V30 27 H -2.2027 0.5302 0.7217 0
M  V30 28 H -4.4207 -1.1157 -0.3025 0
M  V30 29 H -3.2055 -0.4395 -1.4137 0
M  V30 30 H -3.9106 -0.2245 2.0193 0
M  V30 31 H -2.7186 -2.6774 -1.9479 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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>
447864

>  <DATABASE_ID>
DB02947

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

$$$$
DB03241
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 -2.2172 -2.0641 -2.5233 0
M  V30 2 C -2.4214 -1.0924 -1.7987 0
M  V30 3 C -1.3406 -0.0896 -1.4161 0 CFG=1
M  V30 4 N -1.971 1.2143 -1.1566 0
M  V30 5 C -0.571 -0.6202 -0.2 0
M  V30 6 C 0.6282 0.2519 0.1831 0
M  V30 7 C 1.4144 -0.3654 1.3404 0
M  V30 8 C 2.6058 0.4961 1.7268 0
M  V30 9 H -3.4027 -0.9567 -1.312 0
M  V30 10 H -0.6719 0.0094 -2.2787 0
M  V30 11 H -2.4031 1.2174 -0.2325 0
M  V30 12 H -1.247 1.9326 -1.1212 0
M  V30 13 H -0.2181 -1.6367 -0.4188 0
M  V30 14 H -1.2468 -0.7157 0.6604 0
M  V30 15 H 0.2887 1.2528 0.4734 0
M  V30 16 H 1.2872 0.371 -0.6852 0
M  V30 17 H 0.7604 -0.4866 2.2118 0
M  V30 18 H 1.7693 -1.3636 1.0594 0
M  V30 19 H 3.1536 0.036 2.5551 0
M  V30 20 H 3.2961 0.6111 0.8852 0
M  V30 21 H 2.2828 1.4924 2.0452 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 2 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 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 8 21
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>
5288719

>  <DATABASE_ID>
DB03241

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

$$$$
DB03183
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 1.256 2.7491 -1.5702 0
M  V30 2 C 0.3695 1.9556 -1.8649 0
M  V30 3 O -0.382 2.0504 -2.9994 0
M  V30 4 C 0.0014 0.8141 -1.0375 0
M  V30 5 C -0.0519 3.1624 -3.8391 0
M  V30 6 C -1.0425 -0.134 -1.2154 0
M  V30 7 C 0.6402 0.4033 0.1299 0
M  V30 8 C -0.9676 3.1278 -5.0469 0
M  V30 9 N -1.0634 -1.0455 -0.2395 0
M  V30 10 C -2.0483 -0.2229 -2.3061 0
M  V30 11 N -0.085 -0.6707 0.6138 0
M  V30 12 C 1.8675 0.9357 0.7846 0
M  V30 13 C 0.0866 -1.3781 1.827 0
M  V30 14 C 0.2497 -0.6917 3.0332 0
M  V30 15 C 0.0584 -2.7755 1.8118 0
M  V30 16 C 0.4115 -1.4134 4.2201 0
M  V30 17 C 0.222 -3.4833 3.0059 0
M  V30 18 C 0.3888 -2.8111 4.2197 0
M  V30 19 N 0.5854 -3.517 5.3924 0
M  V30 20 H 0.9915 3.0844 -4.1638 0
M  V30 21 H -0.2003 4.0987 -3.2895 0
M  V30 22 H -0.7545 3.9609 -5.7224 0
M  V30 23 H -0.8469 2.1877 -5.5951 0
M  V30 24 H -2.0164 3.1827 -4.737 0
M  V30 25 H -2.7414 -1.0558 -2.1461 0
M  V30 26 H -2.6412 0.6956 -2.3582 0
M  V30 27 H -1.5558 -0.3811 -3.2705 0
M  V30 28 H 2.5854 1.291 0.0391 0
M  V30 29 H 1.6158 1.7724 1.4434 0
M  V30 30 H 2.3883 0.1714 1.3689 0
M  V30 31 H 0.2373 0.3937 3.0735 0
M  V30 32 H -0.0859 -3.3185 0.8804 0
M  V30 33 H 0.5469 -0.8715 5.1524 0
M  V30 34 H 0.2114 -4.5695 2.9788 0
M  V30 35 H 0.4978 -4.5237 5.4005 0
M  V30 36 H 0.6332 -3.0338 6.2783 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 20 1 17 18
M  V30 21 1 5 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 8 23
M  V30 25 1 8 24
M  V30 26 1 10 25
M  V30 27 1 10 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 15 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
656966

>  <DATABASE_ID>
DB03183

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

$$$$
DB02551
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3176 0.7943 1.7482 0
M  V30 2 C -0.7116 0.3761 0.6663 0
M  V30 3 N -0.1671 0.6473 -0.576 0
M  V30 4 C -1.9329 -0.4766 0.641 0
M  V30 5 C 1.0073 1.3817 -0.8403 0
M  V30 6 C -2.0674 -1.541 -0.2606 0
M  V30 7 C -2.948 -0.2152 1.565 0
M  V30 8 C 1.9719 1.6687 0.1264 0
M  V30 9 C 1.2179 1.8089 -2.1546 0
M  V30 10 C -3.2292 -2.3311 -0.2639 0
M  V30 11 C -4.1081 -0.9922 1.5698 0
M  V30 12 C 3.1361 2.3877 -0.2036 0
M  V30 13 C 2.3665 2.5293 -2.4937 0
M  V30 14 C -4.2657 -2.0485 0.6592 0
M  V30 15 C -3.3803 -3.3998 -1.1625 0
M  V30 16 C 3.3374 2.8216 -1.5271 0
M  V30 17 C 4.1856 2.6684 0.865 0 CFG=2
M  V30 18 C -5.4277 -2.8365 0.6544 0
M  V30 19 C -4.5396 -4.1787 -1.1568 0
M  V30 20 C 4.5347 3.6632 -1.909 0
M  V30 21 C 5.1011 3.8286 0.4121 0
M  V30 22 C 4.9519 1.365 1.1898 0
M  V30 23 C -5.5614 -3.8962 -0.2485 0
M  V30 24 N 5.6354 3.6199 -0.9399 0
M  V30 25 C 5.957 1.5108 2.3239 0
M  V30 26 C -6.8 -4.7167 -0.2452 0
M  V30 27 N -6.7758 -6.0019 -0.3998 0
M  V30 28 N -8.0097 -4.1292 -0.0824 0
M  V30 29 H -0.6994 0.3641 -1.3878 0
M  V30 30 H -1.2559 -1.7808 -0.9437 0
M  V30 31 H -2.8379 0.5955 2.2833 0
M  V30 32 H 1.8449 1.3327 1.1522 0
M  V30 33 H 0.4866 1.6029 -2.9315 0
M  V30 34 H -4.8858 -0.767 2.2974 0
M  V30 35 H 2.4962 2.8701 -3.5188 0
M  V30 36 H -2.5964 -3.6345 -1.8801 0
M  V30 37 H 3.6643 3.0032 1.7724 0
M  V30 38 H -6.2208 -2.6412 1.3727 0
M  V30 39 H -4.6463 -4.9865 -1.8765 0
M  V30 40 H 4.207 4.7026 -2.0354 0
M  V30 41 H 4.924 3.3263 -2.8769 0
M  V30 42 H 5.9354 3.9619 1.1073 0
M  V30 43 H 4.5448 4.7759 0.4389 0
M  V30 44 H 5.4658 0.9811 0.3001 0
M  V30 45 H 4.2364 0.5854 1.4819 0
M  V30 46 H 6.0629 2.6962 -0.9884 0
M  V30 47 H 6.3565 0.5287 2.5976 0
M  V30 48 H 5.488 1.9444 3.2128 0
M  V30 49 H 6.8047 2.1379 2.0341 0
M  V30 50 H -5.8148 -6.3473 -0.4749 0
M  V30 51 H -8.149 -3.1301 -0.0631 0
M  V30 52 H -8.8205 -4.7351 -0.1027 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 11 14
M  V30 29 1 13 16
M  V30 30 2 19 23
M  V30 31 1 21 24
M  V30 32 1 3 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 8 32
M  V30 36 1 9 33
M  V30 37 1 11 34
M  V30 38 1 13 35
M  V30 39 1 15 36
M  V30 40 1 17 37
M  V30 41 1 18 38
M  V30 42 1 19 39
M  V30 43 1 20 40
M  V30 44 1 20 41
M  V30 45 1 21 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 22 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 27 50
M  V30 54 1 28 51
M  V30 55 1 28 52
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>
447731

>  <DATABASE_ID>
DB02551

>  <SMILES>
[H][C@]1(CC)CNCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

$$$$
DB02705
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8729 0.0 1.4287 0
M  V30 2 C 0.2982 -0.6648 0.5755 0
M  V30 3 N -0.6532 -0.2209 -0.3248 0
M  V30 4 C 0.5963 -2.1219 0.4987 0
M  V30 5 C -1.0982 1.1058 -0.5029 0
M  V30 6 C 0.6623 -2.7928 -0.7297 0
M  V30 7 C 0.8434 -2.816 1.6857 0
M  V30 8 C -0.432 2.2213 0.0116 0
M  V30 9 C -2.2526 1.2981 -1.2653 0
M  V30 10 C 0.9469 -4.1676 -0.777 0
M  V30 11 C 1.1239 -4.1831 1.6514 0
M  V30 12 C -0.9172 3.5293 -0.192 0
M  V30 13 C -2.7283 2.5853 -1.515 0
M  V30 14 C 1.1736 -4.873 0.4302 0
M  V30 15 C 1.0171 -4.855 -1.9998 0
M  V30 16 C -2.0551 3.7008 -1.0024 0
M  V30 17 C -0.1707 4.7354 0.3904 0 CFG=1
M  V30 18 C 1.4546 -6.2474 0.3836 0
M  V30 19 C 1.3009 -6.222 -2.0345 0
M  V30 20 C -2.5682 5.0852 -1.2992 0
M  V30 21 N -0.8669 6.0257 0.1865 0
M  V30 22 C 0.1713 4.5786 1.9077 0
M  V30 23 C 1.5144 -6.9167 -0.843 0
M  V30 24 C -1.4608 6.125 -1.142 0
M  V30 25 C -1.0737 4.5428 2.8044 0
M  V30 26 C 1.1284 5.6738 2.3994 0
M  V30 27 C 1.8171 -8.3703 -0.8808 0
M  V30 28 N 1.3103 -9.2018 -0.0275 0
M  V30 29 N 2.6495 -8.8708 -1.8247 0
M  V30 30 H -1.1464 -0.9229 -0.86 0
M  V30 31 H 0.5229 -2.2425 -1.6573 0
M  V30 32 H 0.8157 -2.2935 2.6405 0
M  V30 33 H 0.4876 2.087 0.5718 0
M  V30 34 H -2.7976 0.4539 -1.6778 0
M  V30 35 H 1.3082 -4.7034 2.5896 0
M  V30 36 H -3.6246 2.716 -2.1168 0
M  V30 37 H 0.8472 -4.3317 -2.9388 0
M  V30 38 H 0.7758 4.7887 -0.1665 0
M  V30 39 H 1.653 -6.7939 1.3032 0
M  V30 40 H 1.3313 -6.74 -2.9894 0
M  V30 41 H -3.3985 5.3067 -0.6172 0
M  V30 42 H -2.9528 5.132 -2.3249 0
M  V30 43 H -0.1981 6.7821 0.3168 0
M  V30 44 H 0.703 3.6317 2.0578 0
M  V30 45 H -1.8902 7.1249 -1.2694 0
M  V30 46 H -0.6921 6.0046 -1.9158 0
M  V30 47 H -1.6312 5.4843 2.765 0
M  V30 48 H -1.7508 3.7331 2.5152 0
M  V30 49 H -0.7877 4.3722 3.8483 0
M  V30 50 H 1.464 5.4572 3.4197 0
M  V30 51 H 2.0175 5.7279 1.7627 0
M  V30 52 H 0.6535 6.66 2.4136 0
M  V30 53 H 0.6697 -8.7277 0.6155 0
M  V30 54 H 3.1847 -8.2962 -2.4582 0
M  V30 55 H 2.8357 -9.8652 -1.7915 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 11 14
M  V30 30 1 13 16
M  V30 31 2 19 23
M  V30 32 1 21 24
M  V30 33 1 3 30
M  V30 34 1 6 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 11 35
M  V30 39 1 13 36
M  V30 40 1 15 37
M  V30 41 1 17 38
M  V30 42 1 18 39
M  V30 43 1 19 40
M  V30 44 1 20 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 22 44
M  V30 48 1 24 45
M  V30 49 1 24 46
M  V30 50 1 25 47
M  V30 51 1 25 48
M  V30 52 1 25 49
M  V30 53 1 26 50
M  V30 54 1 26 51
M  V30 55 1 26 52
M  V30 56 1 28 53
M  V30 57 1 29 54
M  V30 58 1 29 55
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>
447736

>  <DATABASE_ID>
DB02705

>  <SMILES>
[H][C@]1(NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2)C(C)C

$$$$
DB02565
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 -0.5447 2.7259 1.7906 0
M  V30 2 C 0.036 1.6468 1.8086 0
M  V30 3 N -0.2814 0.5956 0.9733 0
M  V30 4 C 1.1223 1.3992 2.796 0
M  V30 5 C -1.3428 0.7014 -0.007 0
M  V30 6 C 1.1074 2.1049 3.9975 0
M  V30 7 C 2.1658 0.508 2.5509 0
M  V30 8 C -1.0705 -0.1954 -1.2105 0
M  V30 9 C 2.1125 1.8971 4.9534 0
M  V30 10 C 3.1656 0.3122 3.5169 0
M  V30 11 C -2.1961 -0.1027 -2.2408 0
M  V30 12 C 3.1702 0.9936 4.7478 0
M  V30 13 C -1.9166 -0.9934 -3.4524 0
M  V30 14 N 4.1621 0.7895 5.7 0
M  V30 15 C -3.0472 -0.9077 -4.4784 0
M  V30 16 C 5.2596 -0.1393 5.4629 0
M  V30 17 C 4.1595 1.5251 6.959 0
M  V30 18 C -2.7645 -1.788 -5.6931 0
M  V30 19 C -3.8767 -1.7256 -6.7181 0
M  V30 20 O -4.9073 -1.0693 -6.5931 0
M  V30 21 N -3.6343 -2.4889 -7.8323 0
M  V30 22 O -4.6288 -2.4826 -8.8334 0
M  V30 23 H 0.1144 -0.3161 1.1544 0
M  V30 24 H -1.4483 1.7452 -0.3229 0
M  V30 25 H -2.2718 0.4061 0.4927 0
M  V30 26 H 0.313 2.8199 4.2023 0
M  V30 27 H 2.2424 -0.0244 1.6081 0
M  V30 28 H -0.9573 -1.2349 -0.878 0
M  V30 29 H -0.1178 0.0917 -1.6728 0
M  V30 30 H 2.0414 2.4736 5.8713 0
M  V30 31 H 3.9562 -0.3909 3.2708 0
M  V30 32 H -2.3095 0.9377 -2.5687 0
M  V30 33 H -3.144 -0.4004 -1.7761 0
M  V30 34 H -1.7966 -2.0331 -3.1245 0
M  V30 35 H -0.9719 -0.6905 -3.9202 0
M  V30 36 H -3.177 0.1331 -4.8001 0
M  V30 37 H -3.9923 -1.2137 -4.0123 0
M  V30 38 H 4.883 -1.1552 5.301 0
M  V30 39 H 5.9458 -0.1899 6.3153 0
M  V30 40 H 5.8525 0.1716 4.5958 0
M  V30 41 H 4.2379 2.6033 6.7807 0
M  V30 42 H 5.0046 1.2471 7.5981 0
M  V30 43 H 3.2491 1.3157 7.5316 0
M  V30 44 H -1.833 -1.4724 -6.1778 0
M  V30 45 H -2.6456 -2.8326 -5.3821 0
M  V30 46 H -2.8066 -3.0494 -7.9973 0
M  V30 47 H -5.3043 -1.8788 -8.4516 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 10 12
M  V30 23 1 3 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 8 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 11 32
M  V30 33 1 11 33
M  V30 34 1 13 34
M  V30 35 1 13 35
M  V30 36 1 15 36
M  V30 37 1 15 37
M  V30 38 1 16 38
M  V30 39 1 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 21 46
M  V30 47 1 22 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3994

>  <DATABASE_ID>
DB02565

>  <SMILES>
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO

$$$$
DB03284
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.582 -0.6326 -3.1661 0
M  V30 2 C 1.5784 -0.9193 -1.9811 0
M  V30 3 O 2.4088 -1.8648 -1.5044 0
M  V30 4 C 0.7019 -0.3026 -0.942 0
M  V30 5 O -0.1842 0.6674 -1.3863 0
M  V30 6 C 0.7757 -0.6846 0.3461 0
M  V30 7 C -0.7055 1.5149 -0.3607 0
M  V30 8 C -0.119 -0.1307 1.4047 0 CFG=1
M  V30 9 C -1.2614 0.7172 0.814 0 CFG=1
M  V30 10 O -0.6371 -1.2283 2.1572 0
M  V30 11 O -1.797 1.598 1.8041 0
M  V30 12 H 2.9001 -2.1543 -2.3011 0
M  V30 13 H 1.4979 -1.4292 0.6703 0
M  V30 14 H -1.5 2.1262 -0.8036 0
M  V30 15 H 0.0714 2.2197 -0.0357 0
M  V30 16 H 0.4758 0.4705 2.1016 0
M  V30 17 H -2.0731 0.0586 0.4804 0
M  V30 18 H -1.2101 -1.7493 1.5707 0
M  V30 19 H -2.6262 1.968 1.4548 0
M  V30 END ATOM
M  V30 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 8 10
M  V30 10 1 9 11
M  V30 11 1 8 9
M  V30 12 1 3 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 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288331

>  <DATABASE_ID>
DB03284

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

$$$$
DB02972
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 -0.7749 1.085 1.7054 0
M  V30 2 C -1.2494 0.5996 0.3985 0 CFG=2
M  V30 3 C -0.1017 0.5278 -0.6377 0
M  V30 4 C -2.3882 1.5309 -0.0559 0
M  V30 5 C 1.0397 -0.3789 -0.2314 0
M  V30 6 C -3.0933 1.0596 -1.3207 0
M  V30 7 C 2.2909 0.1578 0.1019 0
M  V30 8 C 0.8611 -1.7683 -0.1792 0
M  V30 9 C 3.3404 -0.679 0.4849 0
M  V30 10 C 1.9118 -2.603 0.2041 0
M  V30 11 C 3.1505 -2.0585 0.5367 0
M  V30 12 H -0.3155 1.9872 1.5884 0
M  V30 13 H -0.0468 0.4522 2.044 0
M  V30 14 H -1.6637 -0.404 0.5541 0
M  V30 15 H 0.2811 1.5379 -0.8354 0
M  V30 16 H -0.4808 0.1592 -1.5985 0
M  V30 17 H -3.1398 1.5989 0.7418 0
M  V30 18 H -2.0084 2.5479 -0.2174 0
M  V30 19 H -3.4416 0.0274 -1.2158 0
M  V30 20 H -3.9645 1.6921 -1.5209 0
M  V30 21 H -2.4376 1.1195 -2.1939 0
M  V30 22 H 2.4575 1.232 0.0668 0
M  V30 23 H -0.099 -2.2097 -0.4369 0
M  V30 24 H 4.3073 -0.2542 0.7421 0
M  V30 25 H 1.7635 -3.6791 0.2427 0
M  V30 26 H 3.9683 -2.7093 0.8346 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 1 12
M  V30 13 1 1 13
M  V30 14 1 2 14
M  V30 15 1 3 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 6 21
M  V30 22 1 7 22
M  V30 23 1 8 23
M  V30 24 1 9 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
40472480

>  <DATABASE_ID>
DB02972

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

$$$$
DB03348
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8169 -1.6894 -3.784 0
M  V30 2 C -2.2242 -1.349 -2.7673 0
M  V30 3 N -1.1225 -0.534 -2.7828 0
M  V30 4 C -2.6581 -1.8128 -1.4313 0
M  V30 5 C -0.4382 -0.1184 -1.6601 0
M  V30 6 C -1.9918 -1.4095 -0.3405 0
M  V30 7 C -0.8492 -0.5046 -0.4295 0
M  V30 8 C 0.7759 0.7493 -1.9036 0
M  V30 9 C -0.1217 -0.0414 0.8582 0 CFG=2
M  V30 10 C 1.6248 0.9627 -0.6355 0 CFG=1
M  V30 11 N -1.026 0.2251 1.9997 0
M  V30 12 C 0.7277 1.2378 0.5897 0 CFG=1
M  V30 13 C 0.8778 -1.167 1.299 0
M  V30 14 C 2.4861 -0.2631 -0.3934 0
M  V30 15 C -1.8884 1.3889 1.8271 0
M  V30 16 C -0.1273 2.5084 0.4351 0
M  V30 17 C 2.1599 -1.2292 0.4854 0
M  V30 18 C -1.0684 2.6573 1.6236 0
M  V30 19 C 3.0324 -2.4265 0.7227 0
M  V30 20 H -0.8181 -0.239 -3.7021 0
M  V30 21 H -3.5053 -2.4839 -1.3947 0
M  V30 22 H -2.3031 -1.7787 0.6292 0
M  V30 23 H 0.44 1.7207 -2.288 0
M  V30 24 H 1.3947 0.3045 -2.6945 0
M  V30 25 H 2.2958 1.8172 -0.7894 0
M  V30 26 H -1.5741 -0.5988 2.2278 0
M  V30 27 H 1.3818 1.4121 1.4596 0
M  V30 28 H 1.1749 -1.004 2.3452 0
M  V30 29 H 0.378 -2.1444 1.2687 0
M  V30 30 H 3.4006 -0.3404 -0.9782 0
M  V30 31 H -2.5007 1.5067 2.7283 0
M  V30 32 H -2.5844 1.2442 0.993 0
M  V30 33 H 0.5224 3.3887 0.365 0
M  V30 34 H -0.728 2.4876 -0.48 0
M  V30 35 H -0.4868 2.8733 2.5289 0
M  V30 36 H -1.7367 3.511 1.4632 0
M  V30 37 H 2.4917 -3.3454 0.4742 0
M  V30 38 H 3.9424 -2.3991 0.1143 0
M  V30 39 H 3.3345 -2.4729 1.7739 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 6 7
M  V30 20 1 10 12
M  V30 21 2 14 17
M  V30 22 1 16 18
M  V30 23 1 3 20
M  V30 24 1 4 21
M  V30 25 1 6 22
M  V30 26 1 8 23
M  V30 27 1 8 24
M  V30 28 1 10 25
M  V30 29 1 11 26
M  V30 30 1 12 27
M  V30 31 1 13 28
M  V30 32 1 13 29
M  V30 33 1 14 30
M  V30 34 1 15 31
M  V30 35 1 15 32
M  V30 36 1 16 33
M  V30 37 1 16 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 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>
5462442

>  <DATABASE_ID>
DB03348

>  <SMILES>
[H][C@]12CCCN[C@]11CC(C)=C[C@H]2CC2=C1C=CC(=O)N2

$$$$
DB02598
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 I -1.8037 -2.296 5.0071 0
M  V30 2 C -2.0614 -2.3146 2.9313 0
M  V30 3 C -3.3155 -2.5477 2.3566 0
M  V30 4 C -0.9437 -2.0843 2.123 0
M  V30 5 O -4.4199 -2.7701 3.1361 0
M  V30 6 C -3.4433 -2.5533 0.965 0
M  V30 7 C -1.0679 -2.0825 0.7264 0
M  V30 8 I -5.2821 -2.8928 0.0232 0
M  V30 9 C -2.3254 -2.3244 0.1543 0
M  V30 10 C 0.1355 -1.8139 -0.1518 0
M  V30 11 C 0.6271 -0.3572 -0.0841 0 CFG=2
M  V30 12 N -0.416 0.5868 -0.5076 0
M  V30 13 C 1.9019 -0.1799 -0.9412 0
M  V30 14 C -0.4876 1.8679 -0.0222 0
M  V30 15 O 2.4985 -1.1218 -1.4582 0
M  V30 16 N 2.385 1.1059 -0.9915 0
M  V30 17 O 0.3697 2.3425 0.7162 0
M  V30 18 C -1.6607 2.6601 -0.5268 0
M  V30 19 C 3.5882 1.4516 -1.7228 0
M  V30 20 C 3.6504 2.9441 -1.988 0
M  V30 21 O 2.7141 3.7284 -1.981 0
M  V30 22 O 4.8929 3.3681 -2.2955 0
M  V30 23 H 0.0296 -1.9043 2.5758 0
M  V30 24 H -4.1411 -2.7351 4.0684 0
M  V30 25 H -2.4305 -2.3356 -0.9286 0
M  V30 26 H 0.9376 -2.5 0.1506 0
M  V30 27 H -0.1027 -2.0769 -1.1911 0
M  V30 28 H 0.9096 -0.1105 0.9475 0
M  V30 29 H -1.0785 0.2877 -1.2116 0
M  V30 30 H 1.9 1.8374 -0.4681 0
M  V30 31 H -1.3748 3.1786 -1.4456 0
M  V30 32 H -1.957 3.3916 0.2298 0
M  V30 33 H -2.5145 2.0079 -0.7315 0
M  V30 34 H 3.6135 0.9117 -2.6736 0
M  V30 35 H 4.4388 1.1552 -1.1015 0
M  V30 36 H 4.7844 4.33 -2.4527 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 7 9
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 12 29
M  V30 30 1 16 30
M  V30 31 1 18 31
M  V30 32 1 18 32
M  V30 33 1 18 33
M  V30 34 1 19 34
M  V30 35 1 19 35
M  V30 36 1 22 36
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>
447701

>  <DATABASE_ID>
DB02598

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

$$$$
DB03362
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.6878 2.3036 2.9955 0
M  V30 2 C 3.5178 1.5583 2.0418 0
M  V30 3 O 4.3473 1.6099 0.9815 0
M  V30 4 C 2.4295 0.4849 1.9094 0 CFG=1
M  V30 5 N 1.6688 0.3837 3.1772 0
M  V30 6 C 1.4924 0.8161 0.7403 0
M  V30 7 C 0.4458 -0.2737 0.484 0
M  V30 8 C -0.4237 0.0661 -0.7307 0
M  V30 9 C -1.4726 -1.026 -0.9815 0
M  V30 10 N -2.2451 -0.8069 -2.2169 0
M  V30 11 C -3.1305 0.355 -2.1141 0
M  V30 12 C -3.0369 -2.0008 -2.5271 0
M  V30 13 H 4.9857 2.3178 1.2104 0
M  V30 14 H 2.9312 -0.4748 1.7425 0
M  V30 15 H 2.3375 0.2312 3.9357 0
M  V30 16 H 1.2703 1.303 3.3822 0
M  V30 17 H 2.0856 0.9567 -0.1722 0
M  V30 18 H 0.9895 1.7751 0.9242 0
M  V30 19 H -0.1974 -0.3941 1.3634 0
M  V30 20 H 0.9513 -1.2325 0.3169 0
M  V30 21 H -0.9099 1.0322 -0.5551 0
M  V30 22 H 0.2134 0.1762 -1.6168 0
M  V30 23 H -0.937 -1.9808 -1.0656 0
M  V30 24 H -2.14 -1.112 -0.1139 0
M  V30 25 H -2.5596 1.2823 -2.0068 0
M  V30 26 H -3.8251 0.2727 -1.2704 0
M  V30 27 H -3.7197 0.4711 -3.0312 0
M  V30 28 H -3.7605 -2.2337 -1.7373 0
M  V30 29 H -2.3855 -2.8706 -2.6671 0
M  V30 30 H -3.5828 -1.8679 -3.468 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 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 9 23
M  V30 23 1 9 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 12 30
M  V30 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>
193344

>  <DATABASE_ID>
DB03362

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

$$$$
DB02924
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 2.5302 0.553 -0.316 0
M  V30 2 C 1.6618 -0.0236 0.6662 0 CFG=1
M  V30 3 C 1.3411 1.3001 0.0055 0 CFG=2
M  V30 4 C 0.9494 -1.2686 0.218 0
M  V30 5 C 2.2431 -0.0365 2.0434 0
M  V30 6 C 0.3661 1.3964 -1.1284 0
M  V30 7 C 0.2594 -1.1141 -1.1383 0
M  V30 8 C -0.5771 0.1775 -1.2315 0 CFG=1
M  V30 9 C -1.7782 0.1643 -0.2786 0
M  V30 10 C -1.933 0.9742 0.7834 0
M  V30 11 C -2.865 -0.8258 -0.622 0
M  V30 12 H 1.4727 2.2285 0.5438 0
M  V30 13 H 1.6622 -2.1 0.1654 0
M  V30 14 H 0.2038 -1.5431 0.974 0
M  V30 15 H 2.9307 -0.8799 2.1618 0
M  V30 16 H 1.4479 -0.1335 2.7894 0
M  V30 17 H 2.7978 0.8824 2.2612 0
M  V30 18 H -0.2134 2.3234 -1.0436 0
M  V30 19 H 0.9325 1.4876 -2.0646 0
M  V30 20 H 1.0214 -1.0977 -1.9289 0
M  V30 21 H -0.3559 -1.9991 -1.3356 0
M  V30 22 H -1.0041 0.2226 -2.2438 0
M  V30 23 H -1.1952 1.7125 1.0751 0
M  V30 24 H -2.819 0.9197 1.4104 0
M  V30 25 H -3.1922 -0.6882 -1.6577 0
M  V30 26 H -2.507 -1.8522 -0.5003 0
M  V30 27 H -3.7471 -0.7086 0.0168 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 2 3
M  V30 12 1 7 8
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 5 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 7 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 11 26
M  V30 28 1 11 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 3 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6857487

>  <DATABASE_ID>
DB02924

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

$$$$
DB02671
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.1519 -0.3798 0.1519 0 CHG=1
M  V30 2 C -0.1658 0.0188 -1.1291 0
M  V30 3 C 0.3543 0.6401 0.9474 0
M  V30 4 C -0.6008 -1.6838 0.6261 0
M  V30 5 N 0.3193 1.2635 -1.1548 0
M  V30 6 C 0.6515 1.68 0.1128 0
M  V30 7 H -0.505 -0.5551 -1.9839 0
M  V30 8 H 0.4355 0.487 2.0103 0
M  V30 9 H -1.4202 -1.5426 1.3359 0
M  V30 10 H -0.9499 -2.2858 -0.2168 0
M  V30 11 H 0.234 -2.1924 1.1151 0
M  V30 12 H 0.4239 1.8171 -2.0021 0
M  V30 13 H 1.0571 2.667 0.2497 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 2 3 6
M  V30 6 1 5 6
M  V30 7 1 2 7
M  V30 8 1 3 8
M  V30 9 1 4 9
M  V30 10 1 4 10
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444235

>  <DATABASE_ID>
DB02671

>  <SMILES>
CN1C=C[NH+]=C1

$$$$
DB02881
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.6373 -1.9128 -1.5938 0
M  V30 2 C -0.5879 -1.5969 -0.3343 0
M  V30 3 C 0.9556 -0.3114 -2.3153 0
M  V30 4 C -0.4679 -2.2503 0.8991 0
M  V30 5 C -1.6839 -0.758 -0.5536 0
M  V30 6 C 1.0603 0.8529 -1.5421 0
M  V30 7 C 1.1526 -0.2273 -3.6955 0
M  V30 8 C -1.4068 -2.0547 1.9308 0
M  V30 9 C -2.6265 -0.5497 0.4541 0
M  V30 10 C 1.3176 2.1069 -2.1293 0
M  V30 11 C 1.4161 1.0035 -4.2983 0
M  V30 12 C -2.4823 -1.192 1.6837 0
M  V30 13 C -1.2485 -2.7646 3.2668 0
M  V30 14 C 1.4927 2.1571 -3.5177 0
M  V30 15 C 1.4099 3.3582 -1.2694 0
M  V30 16 O -3.4089 -0.981 2.6656 0
M  V30 17 C 0.0445 -2.3479 3.9738 0
M  V30 18 C -1.3154 -4.2861 3.1057 0
M  V30 19 O 1.7484 3.3588 -4.1155 0
M  V30 20 C 2.5995 3.2874 -0.3079 0
M  V30 21 C 0.107 3.6158 -0.5055 0
M  V30 22 H 0.3756 -2.9181 1.0633 0
M  V30 23 H -1.8201 -0.2624 -1.5117 0
M  V30 24 H 0.9484 0.7868 -0.4618 0
M  V30 25 H 1.0971 -1.1197 -4.3146 0
M  V30 26 H -3.4654 0.1114 0.2595 0
M  V30 27 H 1.5587 1.0416 -5.3738 0
M  V30 28 H -2.0736 -2.4834 3.932 0
M  V30 29 H 1.5725 4.2328 -1.9105 0
M  V30 30 H -4.0864 -0.3695 2.3349 0
M  V30 31 H 0.9358 -2.6568 3.4173 0
M  V30 32 H 0.0887 -1.2602 4.0988 0
M  V30 33 H 0.1018 -2.8021 4.9689 0
M  V30 34 H -0.4799 -4.6744 2.5136 0
M  V30 35 H -1.2843 -4.7777 4.0841 0
M  V30 36 H -2.245 -4.5861 2.6094 0
M  V30 37 H 1.8671 3.2188 -5.0687 0
M  V30 38 H 2.4895 2.479 0.4229 0
M  V30 39 H 3.5341 3.1189 -0.8542 0
M  V30 40 H 2.7009 4.2257 0.2482 0
M  V30 41 H -0.1041 2.8299 0.2275 0
M  V30 42 H 0.1612 4.5665 0.0359 0
M  V30 43 H -0.7447 3.6696 -1.1926 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 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 9 12
M  V30 22 1 11 14
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 13 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 33 1 17 32
M  V30 34 1 17 33
M  V30 35 1 18 34
M  V30 36 1 18 35
M  V30 37 1 18 36
M  V30 38 1 19 37
M  V30 39 1 20 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 21 41
M  V30 43 1 21 42
M  V30 44 1 21 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448797

>  <DATABASE_ID>
DB02881

>  <SMILES>
CC(C)C1=CC(SC2=CC=C(O)C(=C2)C(C)C)=CC=C1O

$$$$
DB02773
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 Cl 2.2314 -0.8761 1.8327 0
M  V30 2 C 0.9401 -0.9354 0.6816 0
M  V30 3 C 0.6854 0.1374 -0.1864 0
M  V30 4 C 0.1512 -2.0909 0.6454 0
M  V30 5 O 1.5113 1.2257 -0.0838 0
M  V30 6 C -0.3722 0.0271 -1.0939 0
M  V30 7 C -0.9046 -2.2005 -0.2677 0
M  V30 8 C 1.1863 2.385 -0.8476 0
M  V30 9 C -1.161 -1.1292 -1.132 0
M  V30 10 C -1.767 -3.44 -0.3016 0
M  V30 11 C 2.1786 3.4944 -0.5038 0
M  V30 12 C -3.0376 -3.3227 0.5044 0
M  V30 13 C 2.084 3.9253 0.9532 0
M  V30 14 O -3.4837 -2.3417 1.0743 0
M  V30 15 O -3.7185 -4.4889 0.5376 0
M  V30 16 H 0.3642 -2.9043 1.3355 0
M  V30 17 H -0.6136 0.824 -1.7898 0
M  V30 18 H 0.1678 2.7227 -0.6201 0
M  V30 19 H 1.2723 2.1595 -1.917 0
M  V30 20 H -1.9842 -1.1817 -1.8426 0
M  V30 21 H -2.0359 -3.6642 -1.3406 0
M  V30 22 H -1.1924 -4.292 0.0812 0
M  V30 23 H 3.1999 3.1459 -0.6968 0
M  V30 24 H 1.9931 4.36 -1.1491 0
M  V30 25 H 2.7886 4.7389 1.1523 0
M  V30 26 H 1.0769 4.2828 1.191 0
M  V30 27 H 2.3244 3.0993 1.6299 0
M  V30 28 H -4.5091 -4.2828 1.0807 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 7 9
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 11 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 15 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2084

>  <DATABASE_ID>
DB02773

>  <SMILES>
CCCOC1=CC=C(CC(O)=O)C=C1Cl

$$$$
DB02710
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4158 -0.7864 1.652 0
M  V30 2 C 0.7757 -0.3213 0.7123 0
M  V30 3 N -0.0231 -1.1011 -0.0811 0
M  V30 4 C 0.8449 1.138 0.3958 0
M  V30 5 C -0.1934 -2.5348 0.1356 0 CFG=2
M  V30 6 C 0.1482 1.754 -0.6479 0
M  V30 7 C 1.6689 1.9377 1.2076 0
M  V30 8 C -0.7395 -3.186 -1.1298 0
M  V30 9 C -1.1042 -2.8343 1.332 0
M  V30 10 O -0.6781 1.0531 -1.4895 0
M  V30 11 C 0.2753 3.1295 -0.8696 0
M  V30 12 C 1.7909 3.3136 0.9796 0
M  V30 13 O -1.0737 -2.6243 -2.1634 0
M  V30 14 O -0.7892 -4.5348 -1.0572 0
M  V30 15 O -2.4133 -2.2902 1.1456 0
M  V30 16 O -0.4353 3.6673 -1.91 0
M  V30 17 C 1.091 3.9155 -0.0645 0
M  V30 18 H -0.5504 -0.6623 -0.8373 0
M  V30 19 H 0.8032 -2.9548 0.317 0
M  V30 20 H 2.2248 1.4869 2.0288 0
M  V30 21 H -1.2106 -3.9129 1.4864 0
M  V30 22 H -0.6898 -2.3987 2.2474 0
M  V30 23 H -1.0278 1.7212 -2.1157 0
M  V30 24 H 2.435 3.9104 1.6216 0
M  V30 25 H -1.1502 -4.7927 -1.9317 0
M  V30 26 H -2.862 -2.3373 2.0074 0
M  V30 27 H -0.2511 4.6224 -1.9443 0
M  V30 28 H 1.1944 4.983 -0.2306 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 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 11 17
M  V30 17 1 12 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 7 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 14 25
M  V30 26 1 15 26
M  V30 27 1 16 27
M  V30 28 1 17 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>
151483

>  <DATABASE_ID>
DB02710

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

$$$$
DB03229
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 0.2318 0.6957 2.6305 0
M  V30 2 C -0.8323 0.2104 2.2998 0
M  V30 3 O -1.9752 0.4824 2.9363 0
M  V30 4 C -1.0022 -0.7591 1.1179 0
M  V30 5 O -2.0611 -1.3458 0.9296 0
M  V30 6 C 0.2012 -0.9243 0.219 0
M  V30 7 C 0.4242 0.2899 -0.6911 0
M  V30 8 C -0.6851 0.4173 -1.7375 0
M  V30 9 C 1.7831 0.1812 -1.3841 0
M  V30 10 H -1.7326 1.0939 3.6601 0
M  V30 11 H 1.0744 -1.1067 0.8566 0
M  V30 12 H 0.0608 -1.8349 -0.3762 0
M  V30 13 H 0.4248 1.2066 -0.0888 0
M  V30 14 H -1.661 0.5653 -1.264 0
M  V30 15 H -0.7443 -0.4778 -2.3657 0
M  V30 16 H -0.5036 1.2769 -2.3917 0
M  V30 17 H 2.5922 0.1342 -0.6476 0
M  V30 18 H 1.8403 -0.7164 -2.0092 0
M  V30 19 H 1.9649 1.0517 -2.0234 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
70

>  <DATABASE_ID>
DB03229

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

$$$$
DB02838
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2072 1.1031 1.4973 0
M  V30 2 C 1.0933 0.6318 1.5968 0
M  V30 3 O 0.5456 0.2469 2.7519 0
M  V30 4 C 0.1935 0.3525 0.4186 0
M  V30 5 N -0.9412 0.9627 0.2311 0
M  V30 6 C 0.6361 -0.6404 -0.5993 0
M  V30 7 C -1.4406 0.4155 -1.0483 0
M  V30 8 C -0.6989 -0.8952 -1.259 0
M  V30 9 H 1.1947 0.5082 3.4359 0
M  V30 10 H 1.3553 -0.1724 -1.2772 0
M  V30 11 H 1.0629 -1.5369 -0.1453 0
M  V30 12 H -2.5216 0.2525 -0.9985 0
M  V30 13 H -1.2323 1.1289 -1.8536 0
M  V30 14 H -0.612 -1.1696 -2.3138 0
M  V30 15 H -1.2236 -1.7069 -0.7398 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 8
M  V30 9 1 3 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 14 1 8 14
M  V30 15 1 8 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
440046

>  <DATABASE_ID>
DB02838

>  <SMILES>
[O-]C(=O)C1=[NH+]CCC1

$$$$
DB02781
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.3269 -4.0583 2.7583 0
M  V30 2 C 3.4971 -2.3524 2.132 0
M  V30 3 C 1.7931 -3.8739 3.7056 0
M  V30 4 C 2.5015 -2.0448 1.024 0
M  V30 5 C 2.6263 -0.6034 0.6021 0
M  V30 6 O 3.6184 0.0988 0.7532 0
M  V30 7 C 1.4104 -0.0132 -0.0533 0
M  V30 8 N 0.8173 -0.5749 -1.0617 0
M  V30 9 N 0.855 1.1265 0.4221 0
M  V30 10 C -0.2697 0.2509 -1.3073 0
M  V30 11 C -0.2728 1.3683 -0.3054 0
M  V30 12 C 1.2756 1.9519 1.5341 0
M  V30 13 C -1.1266 0.0306 -2.3118 0
M  V30 14 O -1.068 2.2678 -0.128 0
M  V30 15 C 0.823 1.31 2.8269 0
M  V30 16 C -2.3051 0.8119 -2.6964 0
M  V30 17 O 0.8142 0.0953 3.023 0
M  V30 18 C -3.3496 1.078 -1.8159 0
M  V30 19 C -2.4389 1.2271 -4.0206 0
M  V30 20 C -4.4926 1.7644 -2.2591 0
M  V30 21 C -3.5913 1.9103 -4.4398 0
M  V30 22 C -4.6657 2.2058 -3.5833 0
M  V30 23 O -5.7116 2.8193 -3.9761 0 CHG=-1
M  V30 24 H 4.5197 -2.2467 1.753 0
M  V30 25 H 3.397 -1.6512 2.968 0
M  V30 26 H 1.6062 -4.7972 4.2607 0
M  V30 27 H 0.944 -3.6984 3.0413 0
M  V30 28 H 1.8805 -3.0528 4.4218 0
M  V30 29 H 1.4757 -2.2046 1.3718 0
M  V30 30 H 2.6781 -2.6748 0.1456 0
M  V30 31 H 0.8008 2.9353 1.4615 0
M  V30 32 H 2.3599 2.0755 1.5581 0
M  V30 33 H -0.9416 -0.823 -2.9598 0
M  V30 34 H 0.5756 2.0129 3.6407 0
M  V30 35 H -3.3084 0.7616 -0.7794 0
M  V30 36 H -1.6612 1.03 -4.7509 0
M  V30 37 H -5.2905 1.9628 -1.5443 0
M  V30 38 H -3.6641 2.2239 -5.4804 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 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 12 15
M  V30 15 1 13 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 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 10 11
M  V30 24 1 21 22
M  V30 25 1 2 24
M  V30 26 1 2 25
M  V30 27 1 3 26
M  V30 28 1 3 27
M  V30 29 1 3 28
M  V30 30 1 4 29
M  V30 31 1 4 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 13 33
M  V30 35 1 15 34
M  V30 36 1 18 35
M  V30 37 1 19 36
M  V30 38 1 20 37
M  V30 39 1 21 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
57484478

>  <DATABASE_ID>
DB02781

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

$$$$
DB02893
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 1.1082 -2.6139 -0.3165 0
M  V30 2 C 1.1754 -0.803 -0.5289 0
M  V30 3 C -0.4696 -2.9613 -1.1326 0
M  V30 4 C 0.1683 -0.0812 0.3634 0
M  V30 5 C 0.3279 1.4451 0.3132 0 CFG=1
M  V30 6 N -0.0988 2.0231 -0.9767 0
M  V30 7 C -0.5057 2.06 1.4426 0
M  V30 8 O -1.6718 2.4191 1.3726 0
M  V30 9 O 0.1665 2.1387 2.6085 0
M  V30 10 H 1.0234 -0.5692 -1.5868 0
M  V30 11 H 2.1916 -0.4884 -0.2685 0
M  V30 12 H -0.6041 -4.0442 -1.1997 0
M  V30 13 H -0.4772 -2.5492 -2.1448 0
M  V30 14 H -1.3024 -2.5495 -0.5578 0
M  V30 15 H 0.2986 -0.4166 1.4012 0
M  V30 16 H -0.8585 -0.3476 0.0829 0
M  V30 17 H 1.3739 1.7303 0.473 0
M  V30 18 H -1.1206 2.0012 -1.0246 0
M  V30 19 H 0.2475 1.4781 -1.7607 0
M  V30 20 H -0.4773 2.5486 3.2238 0
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>
84815

>  <DATABASE_ID>
DB02893

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

$$$$
DB02571
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 -2.3186 2.3959 -1.3906 0
M  V30 2 C -1.135 2.1044 -1.478 0
M  V30 3 O -0.4998 2.1848 -2.6656 0
M  V30 4 C -0.236 1.5712 -0.3567 0 CFG=1
M  V30 5 N -0.6425 2.1759 0.9257 0
M  V30 6 C -0.3288 0.038 -0.3453 0
M  V30 7 C 0.6637 -0.6276 0.6116 0
M  V30 8 C 0.6123 -2.1491 0.4931 0
M  V30 9 C 1.5674 -2.8343 1.4408 0
M  V30 10 O 2.2939 -2.251 2.2383 0
M  V30 11 H -1.182 2.5511 -3.2668 0
M  V30 12 H 0.7911 1.8928 -0.5633 0
M  V30 13 H -1.6427 2.0184 1.0641 0
M  V30 14 H -0.1606 1.7284 1.7017 0
M  V30 15 H -0.1468 -0.3366 -1.3614 0
M  V30 16 H -1.3506 -0.2729 -0.0887 0
M  V30 17 H 0.4445 -0.3407 1.6466 0
M  V30 18 H 1.6798 -0.2765 0.3932 0
M  V30 19 H -0.3947 -2.5175 0.7166 0
M  V30 20 H 0.8744 -2.4627 -0.5229 0
M  V30 21 H 1.5753 -3.9362 1.3787 0
M  V30 END ATOM
M  V30 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 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 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>
160603

>  <DATABASE_ID>
DB02571

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

$$$$
DB03301
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 1.0884 -0.4663 -1.7107 0
M  V30 2 C 0.8792 0.0148 -0.4457 0
M  V30 3 C -0.1558 -0.5697 0.3017 0
M  V30 4 C 1.6651 1.0523 0.0831 0
M  V30 5 C -0.4128 -0.085 1.593 0
M  V30 6 C -1.0199 -1.6773 -0.2576 0
M  V30 7 C 1.3885 1.5074 1.381 0
M  V30 8 C 2.7823 1.6922 -0.6897 0
M  V30 9 C 0.356 0.9447 2.13 0
M  V30 10 C -2.2659 -1.1532 -0.9167 0
M  V30 11 C -3.5138 -1.4434 -0.5256 0
M  V30 12 H 1.8048 0.0303 -2.1327 0
M  V30 13 H -1.2213 -0.5096 2.1839 0
M  V30 14 H -1.2713 -2.3754 0.5518 0
M  V30 15 H -0.4552 -2.2745 -0.9832 0
M  V30 16 H 1.9756 2.311 1.8203 0
M  V30 17 H 2.3919 2.1699 -1.5939 0
M  V30 18 H 3.5306 0.9423 -0.9655 0
M  V30 19 H 3.2916 2.4634 -0.1021 0
M  V30 20 H 0.1483 1.3112 3.1319 0
M  V30 21 H -2.1165 -0.5012 -1.7751 0
M  V30 22 H -3.71 -2.0916 0.3222 0
M  V30 23 H -4.3685 -1.0303 -1.052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 10 11
M  V30 11 1 7 9
M  V30 12 1 1 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 11 22
M  V30 23 1 11 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
76883

>  <DATABASE_ID>
DB03301

>  <SMILES>
CC1=CC=CC(CC=C)=C1O

$$$$
DB02909
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.4894 -0.3262 3.2664 0
M  V30 2 C 0.9591 -1.1593 1.8229 0
M  V30 3 C 0.4928 -0.8031 0.5447 0
M  V30 4 C 1.8753 -2.2093 1.9815 0
M  V30 5 C -0.4753 0.2649 0.3009 0
M  V30 6 C 0.9864 -1.5261 -0.5591 0
M  V30 7 C 2.3425 -2.9149 0.8743 0
M  V30 8 O -0.2827 0.9807 -0.8486 0
M  V30 9 C -1.5927 0.7462 0.9532 0
M  V30 10 C 1.8998 -2.5712 -0.3975 0
M  V30 11 C -1.2643 1.9311 -0.9271 0
M  V30 12 C -2.0938 1.816 0.172 0
M  V30 13 C -1.2675 2.8187 -2.0576 0
M  V30 14 O -0.4986 2.8489 -3.0074 0
M  V30 15 O -2.2881 3.7061 -1.99 0
M  V30 16 H 2.2356 -2.477 2.9722 0
M  V30 17 H 0.6529 -1.2772 -1.566 0
M  V30 18 H 3.0547 -3.7257 1.0045 0
M  V30 19 H -2.0065 0.3703 1.8786 0
M  V30 20 H 2.2631 -3.1123 -1.2679 0
M  V30 21 H -2.9592 2.4317 0.3763 0
M  V30 22 H -2.1664 4.2356 -2.8047 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 10
M  V30 16 2 11 12
M  V30 17 1 4 16
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 10 20
M  V30 22 1 12 21
M  V30 23 1 15 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
784625

>  <DATABASE_ID>
DB02909

>  <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

$$$$
DB02570
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 I -4.6015 -2.8427 0.3341 0
M  V30 2 C -2.8377 -1.7467 0.4183 0
M  V30 3 C -2.8604 -0.3763 0.1646 0
M  V30 4 C -1.6385 -2.3858 0.7276 0
M  V30 5 C -1.6743 0.3592 0.2205 0
M  V30 6 C -0.4534 -1.6484 0.7838 0
M  V30 7 C -0.4603 -0.2701 0.5312 0
M  V30 8 C 0.8219 0.5286 0.5819 0
M  V30 9 C 1.3969 0.8666 -0.7986 0 CFG=2
M  V30 10 S 2.1519 -0.5921 -1.6199 0
M  V30 11 C 2.4495 1.9442 -0.627 0
M  V30 12 O 3.636 1.7884 -0.3848 0
M  V30 13 O 1.936 3.1897 -0.7149 0
M  V30 14 H -3.79 0.132 -0.0778 0
M  V30 15 H -1.608 -3.4543 0.9239 0
M  V30 16 H -1.7066 1.4284 0.0209 0
M  V30 17 H 0.4765 -2.1616 1.0201 0
M  V30 18 H 1.5675 0.0073 1.198 0
M  V30 19 H 0.6087 1.4554 1.1335 0
M  V30 20 H 0.6218 1.2402 -1.4769 0
M  V30 21 H 3.2758 -0.6022 -0.8835 0
M  V30 22 H 2.7102 3.7796 -0.5893 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 6 7
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 8 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 13 22
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>
444306

>  <DATABASE_ID>
DB02570

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

$$$$
DB03275
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.395 -0.7901 2.2927 0
M  V30 2 C 0.9886 -1.0942 0.5906 0
M  V30 3 C 0.4968 -0.0507 -0.426 0 CFG=2
M  V30 4 N 0.8006 1.3543 -0.0306 0
M  V30 5 C -1.0107 -0.2033 -0.7117 0
M  V30 6 O -1.6447 -1.2408 -0.5565 0
M  V30 7 N -1.6006 0.9205 -1.2184 0
M  V30 8 H -0.8876 -1.1146 2.0541 0
M  V30 9 H 0.6822 -2.1038 0.298 0
M  V30 10 H 2.0834 -1.0796 0.6252 0
M  V30 11 H 1.0007 -0.2363 -1.3827 0
M  V30 12 H 0.3925 1.495 0.8997 0
M  V30 13 H 1.8069 1.4299 0.1267 0
M  V30 14 H -1.0555 1.7752 -1.2706 0
M  V30 15 H -2.5831 0.9175 -1.4487 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 7 14
M  V30 14 1 7 15
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>
6540253

>  <DATABASE_ID>
DB03275

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

$$$$
DB02806
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2256 -0.1504 -0.9781 0
M  V30 2 C -0.4083 -0.1116 0.3056 0
M  V30 3 C 0.022 -1.3994 -1.6235 0
M  V30 4 C -0.0634 1.205 0.9974 0
M  V30 5 O 1.259 1.1484 1.531 0
M  V30 6 H -0.065 -0.9595 0.9089 0
M  V30 7 H -1.4917 -0.1759 0.1577 0
M  V30 8 H 0.5114 -1.3661 -2.6005 0
M  V30 9 H -1.046 -1.5841 -1.7734 0
M  V30 10 H 0.4664 -2.2101 -1.0382 0
M  V30 11 H -0.1151 2.0406 0.292 0
M  V30 12 H -0.7467 1.3863 1.8321 0
M  V30 13 H 1.5247 2.0629 1.7253 0
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 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8019

>  <DATABASE_ID>
DB02806

>  <SMILES>
COCCO

$$$$
DB03128
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 -2.6885 -0.614 2.2272 0
M  V30 2 C -1.7601 0.1771 2.2798 0
M  V30 3 O -0.6033 0.0576 1.5631 0
M  V30 4 C -1.7308 1.417 3.1184 0
M  V30 5 C -0.5445 -1.1434 0.7782 0
M  V30 6 C 0.7511 -1.1763 -0.0432 0
M  V30 7 N 0.7797 -0.2233 -1.2691 0 CHG=1
M  V30 8 C -0.2722 -0.6122 -2.3016 0
M  V30 9 C 2.1608 -0.3489 -1.9197 0
M  V30 10 C 0.5773 1.2305 -0.8591 0
M  V30 11 H -0.8838 1.3782 3.8077 0
M  V30 12 H -1.6634 2.2973 2.4745 0
M  V30 13 H -2.6526 1.4802 3.7036 0
M  V30 14 H -1.4269 -1.2282 0.1368 0
M  V30 15 H -0.5309 -1.9965 1.4675 0
M  V30 16 H 1.6035 -0.8922 0.5849 0
M  V30 17 H 0.9154 -2.185 -0.4387 0
M  V30 18 H -0.1274 0.0076 -3.1917 0
M  V30 19 H -0.1417 -1.6699 -2.547 0
M  V30 20 H -1.2655 -0.4303 -1.8848 0
M  V30 21 H 2.3076 -1.3909 -2.2186 0
M  V30 22 H 2.1953 0.3069 -2.7947 0
M  V30 23 H 2.916 -0.0476 -1.1876 0
M  V30 24 H 0.7752 1.8641 -1.7293 0
M  V30 25 H -0.4585 1.3694 -0.5406 0
M  V30 26 H 1.2765 1.4647 -0.0516 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 9 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
187

>  <DATABASE_ID>
DB03128

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

$$$$
DB02895
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4829 0.4941 -0.4941 0 CFG=1
M  V30 2 O -2.9387 0.357 -0.1492 0
M  V30 3 C -0.7114 1.502 0.8146 0
M  V30 4 C -0.6575 -1.075 -0.0567 0
M  V30 5 C 0.7039 1.8532 0.4677 0
M  V30 6 C -1.1204 -2.173 -0.9667 0
M  V30 7 C 1.7551 1.5296 1.2339 0
M  V30 8 C -0.3146 -2.9056 -1.747 0
M  V30 9 S 3.3781 1.9477 0.8165 0
M  V30 10 H -0.7976 0.9729 1.7691 0
M  V30 11 H -1.2958 2.4249 0.8911 0
M  V30 12 H 0.4241 -0.9315 -0.132 0
M  V30 13 H -0.9103 -1.3239 0.9785 0
M  V30 14 H 0.8426 2.4166 -0.4529 0
M  V30 15 H -2.191 -2.3767 -0.9737 0
M  V30 16 H 1.6187 0.9789 2.1612 0
M  V30 17 H 0.7587 -2.7471 -1.7772 0
M  V30 18 H -0.7226 -3.6877 -2.381 0
M  V30 19 H 3.154 2.6431 -0.3086 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9543424

>  <DATABASE_ID>
DB02895

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

$$$$
DB03105
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2203 2.2203 -1.301 0
M  V30 2 C -1.0361 1.9274 -1.3767 0
M  V30 3 O -0.3855 2.0208 -2.5549 0
M  V30 4 C -0.1527 1.3804 -0.2498 0 CFG=1
M  V30 5 N -0.5825 1.9634 1.0357 0
M  V30 6 C -0.2384 -0.1524 -0.2621 0
M  V30 7 C 0.755 -0.8243 0.686 0
M  V30 8 C 0.7092 -2.3415 0.5609 0
M  V30 9 O 1.6426 -2.9008 1.4736 0
M  V30 10 H -1.0597 2.3929 -3.1613 0
M  V30 11 H 0.8759 1.71 -0.4351 0
M  V30 12 H -1.5877 1.8139 1.1455 0
M  V30 13 H -0.1269 1.4906 1.8125 0
M  V30 14 H -0.0521 -0.5121 -1.2828 0
M  V30 15 H -1.2591 -0.4722 -0.0124 0
M  V30 16 H 0.5498 -0.5503 1.7273 0
M  V30 17 H 1.7738 -0.4749 0.4772 0
M  V30 18 H -0.2874 -2.7239 0.803 0
M  V30 19 H 0.9777 -2.6591 -0.4515 0
M  V30 20 H 1.5999 -3.8672 1.3715 0
M  V30 END ATOM
M  V30 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 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>
5287587

>  <DATABASE_ID>
DB03105

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

$$$$
DB02936
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 -8.0102 1.3448 1.8197 0
M  V30 2 C -7.73 1.2858 0.6359 0
M  V30 3 O -8.6947 1.3616 -0.3019 0
M  V30 4 C -6.3665 1.1315 0.0206 0
M  V30 5 C -5.2775 1.0312 1.082 0
M  V30 6 C -3.8963 0.8765 0.4539 0
M  V30 7 O -2.943 0.7882 1.5118 0
M  V30 8 C -1.6326 0.6069 1.1605 0
M  V30 9 C -1.1334 0.5656 -0.1444 0
M  V30 10 C -0.7615 0.4598 2.2363 0
M  V30 11 C 0.2512 0.3725 -0.3677 0
M  V30 12 C 0.61 0.2649 2.0464 0
M  V30 13 C 1.0989 0.2254 0.7305 0
M  V30 14 C 1.0552 0.297 -1.5496 0
M  V30 15 N 2.3795 0.0412 0.2367 0
M  V30 16 C 2.3681 0.0988 -1.1447 0
M  V30 17 C 0.5595 0.4147 -2.9621 0
M  V30 18 C 3.5731 -0.132 1.0677 0
M  V30 19 C 3.6002 -0.0546 -1.9734 0
M  V30 20 C 0.7844 1.7878 -3.5735 0
M  V30 21 C 4.0788 -1.5548 1.089 0
M  V30 22 O 1.0939 1.9474 -4.752 0
M  V30 23 N 0.5431 2.8708 -2.7791 0
M  V30 24 C 3.235 -2.6284 1.4131 0
M  V30 25 C 5.4328 -1.8194 0.8296 0
M  V30 26 C 3.728 -3.9338 1.4536 0
M  V30 27 C 5.9238 -3.1257 0.8713 0
M  V30 28 C 5.0711 -4.1822 1.1815 0
M  V30 29 H -9.5219 1.4587 0.2155 0
M  V30 30 H -6.1813 1.9994 -0.6218 0
M  V30 31 H -6.3697 0.2253 -0.595 0
M  V30 32 H -5.4726 0.183 1.7509 0
M  V30 33 H -5.2888 1.9195 1.7269 0
M  V30 34 H -3.8716 -0.0364 -0.1531 0
M  V30 35 H -3.6808 1.7502 -0.1727 0
M  V30 36 H -1.7832 0.678 -1.0034 0
M  V30 37 H -1.1565 0.4917 3.2499 0
M  V30 38 H 1.2604 0.143 2.9063 0
M  V30 39 H 1.0662 -0.3275 -3.5899 0
M  V30 40 H -0.5132 0.199 -3.0165 0
M  V30 41 H 4.3292 0.5592 0.6783 0
M  V30 42 H 3.3522 0.1942 2.0885 0
M  V30 43 H 3.9714 -1.0824 -1.9216 0
M  V30 44 H 4.3889 0.6254 -1.638 0
M  V30 45 H 3.4037 0.1737 -3.0253 0
M  V30 46 H 0.673 3.791 -3.1758 0
M  V30 47 H 0.343 2.7859 -1.7908 0
M  V30 48 H 2.1818 -2.4603 1.6298 0
M  V30 49 H 6.1178 -1.0094 0.5883 0
M  V30 50 H 3.0611 -4.7571 1.697 0
M  V30 51 H 6.9727 -3.319 0.6621 0
M  V30 52 H 5.4528 -5.1993 1.2125 0
M  V30 END ATOM
M  V30 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 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 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 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 12 13
M  V30 29 1 15 16
M  V30 30 1 27 28
M  V30 31 1 3 29
M  V30 32 1 4 30
M  V30 33 1 4 31
M  V30 34 1 5 32
M  V30 35 1 5 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 12 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 18 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 23 46
M  V30 49 1 23 47
M  V30 50 1 24 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 28 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3710

>  <DATABASE_ID>
DB02936

>  <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1

$$$$
DB02952
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 -1.8276 0.9134 -0.9896 0
M  V30 2 C -0.6268 0.8908 -0.7703 0
M  V30 3 O 0.1791 1.8084 -1.3532 0
M  V30 4 C 0.1284 -0.1234 0.1125 0
M  V30 5 N 1.5258 0.3185 0.3568 0
M  V30 6 C -0.582 -0.2459 1.461 0
M  V30 7 C 0.1643 -1.4672 -0.6151 0
M  V30 8 H -0.4395 2.3563 -1.8811 0
M  V30 9 H 1.9409 0.5344 -0.5535 0
M  V30 10 H 1.4974 1.2219 0.8322 0
M  V30 11 H -0.0662 -0.9491 2.1248 0
M  V30 12 H -0.6387 0.7228 1.9716 0
M  V30 13 H -1.6107 -0.6032 1.3349 0
M  V30 14 H -0.8492 -1.8396 -0.8047 0
M  V30 15 H 0.6945 -2.2274 -0.0302 0
M  V30 16 H 0.6616 -1.3812 -1.5886 0
M  V30 END ATOM
M  V30 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 3 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6119

>  <DATABASE_ID>
DB02952

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

$$$$
DB02578
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 3.5842 0.934 4.9114 0
M  V30 2 C 4.2373 1.1983 3.912 0
M  V30 3 O 4.9389 2.349 3.8439 0
M  V30 4 C 4.3177 0.374 2.626 0 CFG=1
M  V30 5 N 4.0989 -1.0238 2.9679 0
M  V30 6 C 3.272 0.8778 1.6267 0
M  V30 7 C 5.1181 -1.8709 3.3336 0
M  V30 8 C 3.4128 0.2063 0.2564 0
M  V30 9 O 6.3062 -1.5728 3.2774 0
M  V30 10 C 4.6261 -3.25 3.787 0
M  V30 11 C 2.467 0.7839 -0.8002 0
M  V30 12 N 3.2434 -3.1688 4.308 0
M  V30 13 C 0.9933 0.5018 -0.5133 0
M  V30 14 C 0.0884 0.9813 -1.6327 0
M  V30 15 O 0.483 1.5911 -2.6201 0
M  V30 16 N -1.2324 0.67 -1.4241 0
M  V30 17 C -2.2787 1.0295 -2.3704 0 CFG=1
M  V30 18 C -3.4829 0.1043 -2.1213 0
M  V30 19 C -2.699 2.4856 -2.2073 0
M  V30 20 O -3.6333 -0.508 -1.0644 0
M  V30 21 N -4.3841 0.0403 -3.1599 0
M  V30 22 C -5.6423 -0.6927 -3.0397 0 CFG=1
M  V30 23 C -6.7159 0.2625 -2.5221 0
M  V30 24 C -6.0636 -1.2654 -4.3833 0
M  V30 25 O -6.7545 1.4722 -2.6952 0
M  V30 26 O -7.7141 -0.3667 -1.8698 0
M  V30 27 H 4.8098 2.7604 4.724 0
M  V30 28 H 5.3314 0.4795 2.2219 0
M  V30 29 H 3.1637 -1.358 3.1952 0
M  V30 30 H 2.2671 0.7019 2.0297 0
M  V30 31 H 3.3749 1.9638 1.5063 0
M  V30 32 H 3.2427 -0.8732 0.3451 0
M  V30 33 H 4.4425 0.3361 -0.0993 0
M  V30 34 H 4.6563 -3.925 2.9268 0
M  V30 35 H 5.2928 -3.6248 4.5693 0
M  V30 36 H 2.7331 0.3499 -1.7724 0
M  V30 37 H 2.6289 1.8652 -0.8913 0
M  V30 38 H 3.2619 -2.6044 5.1619 0
M  V30 39 H 2.9632 -4.1028 4.6095 0
M  V30 40 H 0.8362 -0.5753 -0.3825 0
M  V30 41 H 0.6762 1.0052 0.4065 0
M  V30 42 H -1.5174 0.135 -0.6084 0
M  V30 43 H -1.9035 0.8586 -3.3861 0
M  V30 44 H -1.8531 3.1624 -2.366 0
M  V30 45 H -3.4851 2.7538 -2.921 0
M  V30 46 H -3.0894 2.6725 -1.2002 0
M  V30 47 H -4.2843 0.6829 -3.937 0
M  V30 48 H -5.5118 -1.4964 -2.3063 0
M  V30 49 H -6.2169 -0.4722 -5.1241 0
M  V30 50 H -5.298 -1.9435 -4.7748 0
M  V30 51 H -7.0028 -1.8218 -4.2955 0
M  V30 52 H -8.314 0.3566 -1.5902 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 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 3 27
M  V30 27 1 4 28
M  V30 28 1 5 29
M  V30 29 1 6 30
M  V30 30 1 6 31
M  V30 31 1 8 32
M  V30 32 1 8 33
M  V30 33 1 10 34
M  V30 34 1 10 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 13 41
M  V30 41 1 16 42
M  V30 42 1 17 43
M  V30 43 1 19 44
M  V30 44 1 19 45
M  V30 45 1 19 46
M  V30 46 1 21 47
M  V30 47 1 22 48
M  V30 48 1 24 49
M  V30 49 1 24 50
M  V30 50 1 24 51
M  V30 51 1 26 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 17 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446306

>  <DATABASE_ID>
DB02578

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

$$$$
DB02853
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 -1.2517 2.5048 -0.4692 0
M  V30 2 C -0.2306 1.9789 -0.0543 0
M  V30 3 O 0.9001 2.711 0.0727 0
M  V30 4 C -0.0753 0.5472 0.4454 0 CFG=2
M  V30 5 N 1.1823 -0.0633 -0.0352 0
M  V30 6 C -1.1487 -0.4044 -0.072 0
M  V30 7 C 0.9955 -1.4962 0.1419 0
M  V30 8 C -0.4196 -1.7139 -0.3609 0
M  V30 9 H 0.6532 3.5824 -0.2993 0
M  V30 10 H -0.0878 0.57 1.5423 0
M  V30 11 H 1.9711 0.295 0.5013 0
M  V30 12 H -1.6414 -0.0425 -0.9816 0
M  V30 13 H -1.9259 -0.5548 0.6857 0
M  V30 14 H 1.0796 -1.7686 1.2005 0
M  V30 15 H 1.7274 -2.0766 -0.4264 0
M  V30 16 H -0.9006 -2.5671 0.1273 0
M  V30 17 H -0.4176 -1.9023 -1.4413 0
M  V30 END ATOM
M  V30 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>
8988

>  <DATABASE_ID>
DB02853

>  <SMILES>
OC(=O)[C@H]1CCCN1

$$$$
DB02734
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 -1.5864 -3.016 -1.269 0
M  V30 2 C -1.2606 -2.4469 -0.241 0
M  V30 3 O -1.6247 -2.936 0.9581 0
M  V30 4 C -0.4473 -1.1996 -0.1663 0
M  V30 5 O 0.0058 -0.6968 -1.378 0
M  V30 6 C -0.1949 -0.605 1.0149 0
M  V30 7 C 0.4735 0.6514 -1.352 0 CFG=1
M  V30 8 C 0.6492 0.6182 1.1302 0 CFG=1
M  V30 9 O -0.64 1.5537 -1.2924 0
M  V30 10 C 1.4221 0.897 -0.1675 0 CFG=2
M  V30 11 O -0.2156 1.7181 1.4348 0
M  V30 12 O 1.9333 2.2355 -0.1744 0
M  V30 13 H -2.1406 -3.7368 0.7287 0
M  V30 14 H -0.5928 -1.0034 1.9441 0
M  V30 15 H 1.0044 0.8534 -2.289 0
M  V30 16 H 1.3534 0.5262 1.9633 0
M  V30 17 H -0.9973 1.5676 -2.1983 0
M  V30 18 H 2.2713 0.2071 -0.242 0
M  V30 19 H -0.8148 1.8167 0.6638 0
M  V30 20 H 1.2397 2.7829 0.2473 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 13 1 3 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446144

>  <DATABASE_ID>
DB02734

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

$$$$
DB03180
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 2.8427 -0.2302 -0.998 0
M  V30 2 C 1.5568 -0.1056 -0.463 0
M  V30 3 C 1.3455 0.5766 0.7494 0
M  V30 4 C 0.4519 -0.5502 -1.1966 0
M  V30 5 N 2.4241 1.0797 1.4833 0
M  V30 6 C 0.0532 0.6373 1.2814 0
M  V30 7 C -0.855 -0.4365 -0.6935 0
M  V30 8 C -1.0537 0.1372 0.5754 0
M  V30 9 C -2.0046 -0.9616 -1.5086 0
M  V30 10 C -2.4261 0.2585 1.1785 0
M  V30 11 H 2.967 -0.8195 -1.8094 0
M  V30 12 H 3.5991 -0.2154 -0.3265 0
M  V30 13 H 0.6127 -1.0124 -2.1673 0
M  V30 14 H 3.2465 1.3179 0.9447 0
M  V30 15 H 2.2255 1.6572 2.2886 0
M  V30 16 H -0.0976 1.1012 2.253 0
M  V30 17 H -2.4379 -1.8433 -1.026 0
M  V30 18 H -1.6838 -1.2528 -2.5145 0
M  V30 19 H -2.7754 -0.1931 -1.6254 0
M  V30 20 H -2.9288 -0.7137 1.1882 0
M  V30 21 H -2.3799 0.6086 2.2153 0
M  V30 22 H -3.0267 0.9747 0.609 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 7 8
M  V30 11 1 1 11
M  V30 12 1 1 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 9 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
76635

>  <DATABASE_ID>
DB03180

>  <SMILES>
CC1=CC(N)=C(N)C=C1C

$$$$
DB03137
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.257 2.6208 4.371 0
M  V30 2 C -3.0108 1.6216 3.5088 0
M  V30 3 N -4.0269 0.7567 3.2979 0
M  V30 4 N -1.7785 1.6058 2.9598 0
M  V30 5 C -3.8313 -0.267 2.4403 0
M  V30 6 C -1.6378 0.5723 2.1157 0
M  V30 7 N -4.8657 -1.1503 2.229 0
M  V30 8 C -2.5842 -0.3854 1.8061 0
M  V30 9 N -0.5333 0.236 1.3774 0
M  V30 10 N -2.081 -1.2942 0.9024 0
M  V30 11 C -0.8384 -0.9043 0.6586 0
M  V30 12 C 0.7044 0.9902 1.364 0
M  V30 13 C 0.1154 -1.6141 -0.2584 0
M  V30 14 C 1.7369 0.4414 2.3439 0
M  V30 15 C 0.2675 -0.9465 -1.6113 0
M  V30 16 C 3.0365 1.2388 2.2653 0
M  V30 17 C 1.516 -0.4944 -2.0782 0
M  V30 18 C -0.8731 -0.8026 -2.4303 0
M  V30 19 C 4.0469 0.6959 3.1839 0
M  V30 20 O 2.5762 -0.661 -1.2262 0
M  V30 21 C 1.6005 0.1019 -3.3384 0
M  V30 22 C -0.7829 -0.2045 -3.6852 0
M  V30 23 C 4.8736 0.2541 3.9342 0
M  V30 24 C 3.8714 -0.3446 -1.7232 0
M  V30 25 C 0.4583 0.2434 -4.132 0
M  V30 26 O -1.8145 -0.0031 -4.5589 0
M  V30 27 C -3.1105 -0.3964 -4.1232 0
M  V30 28 H -5.7281 -1.0081 2.7302 0
M  V30 29 H -4.727 -1.9313 1.604 0
M  V30 30 H 1.0873 0.9946 0.3415 0
M  V30 31 H 0.4648 2.0324 1.6066 0
M  V30 32 H -0.2526 -2.6345 -0.4304 0
M  V30 33 H 1.0764 -1.7413 0.2491 0
M  V30 34 H 1.9366 -0.6162 2.1324 0
M  V30 35 H 1.3357 0.4771 3.3654 0
M  V30 36 H 2.8441 2.2896 2.5117 0
M  V30 37 H 3.4268 1.2149 1.2412 0
M  V30 38 H -1.8242 -1.1704 -2.0533 0
M  V30 39 H 2.5377 0.4744 -3.7379 0
M  V30 40 H 5.6058 -0.1372 4.6027 0
M  V30 41 H 4.1108 -0.9352 -2.6135 0
M  V30 42 H 4.5977 -0.603 -0.9466 0
M  V30 43 H 3.9638 0.7282 -1.92 0
M  V30 44 H 0.5385 0.7104 -5.111 0
M  V30 45 H -3.16 -1.4782 -3.9611 0
M  V30 46 H -3.8199 -0.1465 -4.9179 0
M  V30 47 H -3.41 0.1534 -3.2247 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 3 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 6 8
M  V30 28 2 10 11
M  V30 29 1 22 25
M  V30 30 1 7 28
M  V30 31 1 7 29
M  V30 32 1 12 30
M  V30 33 1 12 31
M  V30 34 1 13 32
M  V30 35 1 13 33
M  V30 36 1 14 34
M  V30 37 1 14 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 18 38
M  V30 41 1 21 39
M  V30 42 1 23 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 24 43
M  V30 46 1 25 44
M  V30 47 1 27 45
M  V30 48 1 27 46
M  V30 49 1 27 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5289232

>  <DATABASE_ID>
DB03137

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

$$$$
DB02788
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 1.983 -0.2286 0.4573 0
M  V30 2 C 0.9461 -0.0929 -0.1976 0
M  V30 3 C -0.3559 -0.7599 0.2523 0 CFG=1
M  V30 4 C 0.9075 0.7333 -1.4549 0
M  V30 5 O -0.1039 -1.6689 1.3217 0
M  V30 6 C -1.366 0.2681 0.7283 0
M  V30 7 H -0.7565 -1.3422 -0.5831 0
M  V30 8 H 1.928 0.9767 -1.7635 0
M  V30 9 H 0.4307 0.1632 -2.2561 0
M  V30 10 H 0.36 1.6608 -1.2732 0
M  V30 11 H 0.7882 -1.45 1.6631 0
M  V30 12 H -0.9562 0.866 1.5504 0
M  V30 13 H -1.6579 0.9507 -0.0753 0
M  V30 14 H -2.2663 -0.2245 1.111 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447765

>  <DATABASE_ID>
DB02788

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

$$$$
DB03252
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 -2.8282 -2.1397 -2.0632 0
M  V30 2 C -2.7255 -1.1054 -1.4197 0
M  V30 3 O -3.7394 -0.6866 -0.6347 0
M  V30 4 C -1.4969 -0.1917 -1.3463 0 CFG=2
M  V30 5 N -0.7856 -0.2238 -2.6403 0
M  V30 6 C -0.6136 -0.6479 -0.1758 0
M  V30 7 C 0.526 0.3265 0.1438 0
M  V30 8 C 1.3069 -0.1276 1.3821 0
M  V30 9 C 2.515 0.7556 1.7015 0
M  V30 10 N 2.125 2.1077 2.0814 0
M  V30 11 H -4.442 -1.3523 -0.789 0
M  V30 12 H -1.847 0.8346 -1.1873 0
M  V30 13 H -0.6476 -1.2007 -2.9098 0
M  V30 14 H 0.1386 0.1885 -2.5502 0
M  V30 15 H -1.239 -0.765 0.7193 0
M  V30 16 H -0.1998 -1.6433 -0.3858 0
M  V30 17 H 0.106 1.3251 0.3098 0
M  V30 18 H 1.2143 0.3976 -0.7053 0
M  V30 19 H 0.6358 -0.162 2.2498 0
M  V30 20 H 1.6654 -1.1523 1.2226 0
M  V30 21 H 3.1931 0.7961 0.842 0
M  V30 22 H 3.0696 0.3075 2.5332 0
M  V30 23 H 2.9582 2.6432 2.3236 0
M  V30 24 H 1.7064 2.5874 1.286 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 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>
57449

>  <DATABASE_ID>
DB03252

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

$$$$
DB03253
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 N 0.771 0.2312 1.1567 0
M  V30 2 C -0.1052 0.8933 0.1783 0 CFG=1
M  V30 3 C 1.3631 -0.9108 0.4711 0
M  V30 4 C 0.7376 0.84 -1.0886 0
M  V30 5 C -1.4843 0.2097 -0.0084 0
M  V30 6 C 1.5183 -0.4653 -0.9772 0
M  V30 7 N -2.1703 -0.0408 1.263 0
M  V30 8 H 0.2319 -0.045 1.9745 0
M  V30 9 H -0.2703 1.9321 0.4869 0
M  V30 10 H 2.3237 -1.1848 0.9169 0
M  V30 11 H 0.7017 -1.7826 0.5326 0
M  V30 12 H 0.1442 0.8868 -2.0071 0
M  V30 13 H 1.443 1.6805 -1.1052 0
M  V30 14 H -2.1157 0.8553 -0.6295 0
M  V30 15 H -1.3826 -0.7431 -0.5407 0
M  V30 16 H 2.5693 -0.3054 -1.2407 0
M  V30 17 H 1.1116 -1.2221 -1.6568 0
M  V30 18 H -3.1069 -0.3943 1.0699 0
M  V30 19 H -1.6905 -0.7909 1.757 0
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 4 6
M  V30 8 1 1 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 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
2734054

>  <DATABASE_ID>
DB03253

>  <SMILES>
NC[C@@H]1CCCN1

$$$$
DB02665
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.0946 0.7035 -2.9732 0 CHG=1
M  V30 2 C -0.9951 0.0322 -1.6733 0 CFG=1
M  V30 3 C -0.479 0.8419 -0.5064 0 CFG=1
M  V30 4 C -1.9445 0.4799 -0.6056 0
M  V30 5 C 0.4045 0.1879 0.5297 0
M  V30 6 C 1.6081 -0.4435 0.1695 0
M  V30 7 C 0.0038 0.09 1.8736 0
M  V30 8 C 2.3922 -1.1115 1.1143 0
M  V30 9 C 0.784 -0.5769 2.8216 0
M  V30 10 C 1.9795 -1.1766 2.4411 0
M  V30 11 H -1.3374 1.6978 -2.8776 0
M  V30 12 H -1.8166 0.2591 -3.556 0
M  V30 13 H -0.2016 0.6459 -3.4805 0
M  V30 14 H -0.7583 -1.0306 -1.7003 0
M  V30 15 H -0.2471 1.8912 -0.6793 0
M  V30 16 H -2.6469 1.2834 -0.7961 0
M  V30 17 H -2.3412 -0.2789 0.0634 0
M  V30 18 H 1.9629 -0.4092 -0.8575 0
M  V30 19 H -0.9276 0.5486 2.2016 0
M  V30 20 H 3.3277 -1.5806 0.8173 0
M  V30 21 H 0.4579 -0.6278 3.8584 0
M  V30 22 H 2.5891 -1.6937 3.1788 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 1 13
M  V30 15 1 2 14
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 10 22
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>
11861988

>  <DATABASE_ID>
DB02665

>  <SMILES>
[NH3+][C@@H]1C[C@H]1C1=CC=CC=C1

$$$$
DB02943
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 0.7919 2.2185 0
M  V30 2 C 1.3643 1.7579 2.9421 0
M  V30 3 C 0.6122 0.6523 0.4965 0
M  V30 4 C 1.4666 3.1572 2.3926 0
M  V30 5 C -0.3154 -0.2024 -0.3802 0 CFG=2
M  V30 6 C 0.5088 4.1257 2.7198 0
M  V30 7 C 2.5213 3.5167 1.5421 0
M  V30 8 N -0.4835 -1.563 0.147 0
M  V30 9 C 0.2716 -0.2894 -1.8067 0
M  V30 10 C 0.6063 5.4201 2.2035 0
M  V30 11 C 2.6151 4.8144 1.0252 0
M  V30 12 C -1.56 -2.3526 -0.1807 0
M  V30 13 O 1.3971 0.1089 -2.0989 0
M  V30 14 N -0.5764 -0.8572 -2.7306 0
M  V30 15 C 1.6565 5.7723 1.3539 0
M  V30 16 O -2.4201 -1.9931 -0.9796 0
M  V30 17 C -1.5541 -3.695 0.5206 0
M  V30 18 C -0.1529 -1.1565 -4.0828 0
M  V30 19 O 1.6308 7.0689 0.9195 0
M  V30 20 C -2.736 -4.5684 0.1077 0
M  V30 21 C 0.5592 -2.5005 -4.1363 0
M  V30 22 C 2.6641 7.4682 0.0281 0
M  V30 23 C -2.723 -5.8977 0.8575 0
M  V30 24 O 0.5703 -3.372 -3.2798 0
M  V30 25 O 1.1859 -2.7019 -5.3155 0
M  V30 26 N -3.8421 -6.7308 0.4371 0
M  V30 27 H 2.3016 1.2083 2.8009 0
M  V30 28 H 1.2044 1.8141 4.0252 0
M  V30 29 H 0.6947 1.6544 0.0637 0
M  V30 30 H 1.6142 0.2097 0.5337 0
M  V30 31 H -1.3036 0.2698 -0.4546 0
M  V30 32 H -0.3239 3.8778 3.3748 0
M  V30 33 H 3.2802 2.7868 1.2672 0
M  V30 34 H 0.2209 -1.9198 0.7799 0
M  V30 35 H -0.1462 6.1607 2.4639 0
M  V30 36 H 3.4483 5.0416 0.3686 0
M  V30 37 H -1.4563 -1.2525 -2.3919 0
M  V30 38 H -1.5786 -3.5129 1.6017 0
M  V30 39 H -0.6111 -4.2022 0.2846 0
M  V30 40 H 0.5265 -0.3736 -4.4322 0
M  V30 41 H -1.0445 -1.1988 -4.7137 0
M  V30 42 H -3.6751 -4.0359 0.3072 0
M  V30 43 H -2.6989 -4.747 -0.9747 0
M  V30 44 H 3.6465 7.3988 0.5066 0
M  V30 45 H 2.4942 8.5176 -0.2317 0
M  V30 46 H 2.6329 6.8865 -0.899 0
M  V30 47 H -2.7876 -5.7225 1.9372 0
M  V30 48 H -1.7876 -6.4326 0.662 0
M  V30 49 H 1.5886 -3.59 -5.2156 0
M  V30 50 H -3.8693 -7.5781 1.0024 0
M  V30 51 H -4.7209 -6.2426 0.6071 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 11 15
M  V30 27 1 2 27
M  V30 28 1 2 28
M  V30 29 1 3 29
M  V30 30 1 3 30
M  V30 31 1 5 31
M  V30 32 1 6 32
M  V30 33 1 7 33
M  V30 34 1 8 34
M  V30 35 1 10 35
M  V30 36 1 11 36
M  V30 37 1 14 37
M  V30 38 1 17 38
M  V30 39 1 17 39
M  V30 40 1 18 40
M  V30 41 1 18 41
M  V30 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 22 44
M  V30 45 1 22 45
M  V30 46 1 22 46
M  V30 47 1 23 47
M  V30 48 1 23 48
M  V30 49 1 25 49
M  V30 50 1 26 50
M  V30 51 1 26 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447867

>  <DATABASE_ID>
DB02943

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

$$$$
DB03202
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 S 1.3727 0.3228 6.0667 0
M  V30 2 O 1.72 1.6497 5.609 0
M  V30 3 O 0.1056 0.0401 6.7029 0
M  V30 4 N 1.5924 -0.7357 4.7491 0
M  V30 5 C 2.6649 -0.2499 7.1453 0
M  V30 6 C 0.5772 -0.5496 3.7538 0
M  V30 7 C 0.9106 0.1067 2.4718 0
M  V30 8 C -0.6535 -1.028 3.9323 0
M  V30 9 O 2.0685 0.4673 2.2589 0
M  V30 10 N -0.1469 0.2513 1.5915 0
M  V30 11 N -1.6591 -0.9124 3.0083 0
M  V30 12 C -1.3898 -0.2991 1.8958 0
M  V30 13 C 0.1509 0.9494 0.3439 0
M  V30 14 C -2.4784 -0.169 0.906 0
M  V30 15 C 0.7582 -0.0086 -0.6848 0
M  V30 16 C -2.56 -1.0617 -0.1619 0
M  V30 17 C -3.4201 0.8485 1.0591 0
M  V30 18 O 0.7031 -1.2322 -0.5959 0
M  V30 19 N 1.3314 0.6253 -1.7658 0
M  V30 20 C -3.5823 -0.9125 -1.1018 0
M  V30 21 C -4.4381 0.986 0.1124 0
M  V30 22 C 1.961 -0.1026 -2.8696 0 CFG=2
M  V30 23 C -4.5389 0.0989 -0.9646 0
M  V30 24 C 3.2198 0.6747 -3.2642 0
M  V30 25 C 1.0154 -0.302 -4.0764 0
M  V30 26 N -5.5144 0.2764 -1.93 0
M  V30 27 O 3.3019 1.8925 -3.0554 0
M  V30 28 C 4.2813 -0.1301 -3.9904 0
M  V30 29 C 0.4306 1.0105 -4.6093 0
M  V30 30 C -0.1204 -1.277 -3.7531 0
M  V30 31 F 3.9684 -0.3109 -5.3028 0
M  V30 32 F 5.508 0.4556 -3.9642 0
M  V30 33 F 4.44 -1.3747 -3.4638 0
M  V30 34 H 2.4885 -0.486 4.3071 0
M  V30 35 H 2.4747 -1.2933 7.4033 0
M  V30 36 H 3.6258 -0.1384 6.6396 0
M  V30 37 H 2.6475 0.3648 8.048 0
M  V30 38 H -0.9239 -1.5487 4.8471 0
M  V30 39 H -0.7457 1.3999 -0.0896 0
M  V30 40 H 0.8683 1.7559 0.5375 0
M  V30 41 H -1.837 -1.867 -0.2674 0
M  V30 42 H -3.3657 1.529 1.9047 0
M  V30 43 H 1.4254 1.6386 -1.7709 0
M  V30 44 H -3.6305 -1.6016 -1.941 0
M  V30 45 H -5.1614 1.7893 0.228 0
M  V30 46 H 2.2841 -1.0769 -2.485 0
M  V30 47 H 1.5946 -0.7526 -4.8921 0
M  V30 48 H -6.2673 0.9324 -1.7695 0
M  V30 49 H -5.6545 -0.4308 -2.6389 0
M  V30 50 H 1.2206 1.7033 -4.9149 0
M  V30 51 H -0.1955 0.8221 -5.4884 0
M  V30 52 H -0.1924 1.5103 -3.8601 0
M  V30 53 H -0.8108 -0.8629 -3.0118 0
M  V30 54 H -0.7009 -1.5028 -4.6543 0
M  V30 55 H 0.2737 -2.223 -3.3678 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 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 11 12
M  V30 34 1 21 23
M  V30 35 1 4 34
M  V30 36 1 5 35
M  V30 37 1 5 36
M  V30 38 1 5 37
M  V30 39 1 8 38
M  V30 40 1 13 39
M  V30 41 1 13 40
M  V30 42 1 16 41
M  V30 43 1 17 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 22 46
M  V30 48 1 25 47
M  V30 49 1 26 48
M  V30 50 1 26 49
M  V30 51 1 29 50
M  V30 52 1 29 51
M  V30 53 1 29 52
M  V30 54 1 30 53
M  V30 55 1 30 54
M  V30 56 1 30 55
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>
5289459

>  <DATABASE_ID>
DB03202

>  <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F

$$$$
DB03254
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 3.1628 -0.7109 1.5013 0
M  V30 2 C 2.9192 -1.7276 0.7125 0
M  V30 3 C 2.0793 0.1175 1.3548 0
M  V30 4 N 1.7253 -1.5845 0.0674 0
M  V30 5 C 1.1509 -0.3945 0.4613 0
M  V30 6 C -0.1402 0.1162 -0.0126 0
M  V30 7 C -0.9229 -0.5908 -0.9388 0
M  V30 8 C -0.6306 1.3447 0.4572 0
M  V30 9 C -2.152 -0.0862 -1.3785 0
M  V30 10 C -1.8588 1.8498 0.0184 0
M  V30 11 C -2.6194 1.1337 -0.8998 0
M  V30 12 H 3.5602 -2.5867 0.5675 0
M  V30 13 H 2.026 1.0472 1.9062 0
M  V30 14 H 1.3386 -2.247 -0.587 0
M  V30 15 H -0.6009 -1.5459 -1.3405 0
M  V30 16 H -0.0643 1.9324 1.1752 0
M  V30 17 H -2.7439 -0.6486 -2.0962 0
M  V30 18 H -2.2178 2.8036 0.3966 0
M  V30 19 H -3.5738 1.5256 -1.2412 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 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 4 5
M  V30 12 1 10 11
M  V30 13 1 2 12
M  V30 14 1 3 13
M  V30 15 1 4 14
M  V30 16 1 7 15
M  V30 17 1 8 16
M  V30 18 1 9 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
69590

>  <DATABASE_ID>
DB03254

>  <SMILES>
N1C=NC=C1C1=CC=CC=C1

$$$$
DB03033
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 S -3.37 0.5747 -1.2319 0 CFG=2
M  V30 2 O -3.4049 2.0698 -1.451 0
M  V30 3 O -4.396 0.0513 -0.2537 0 CHG=-1
M  V30 4 C -1.7274 0.1466 -0.5836 0
M  V30 5 C -1.5361 -1.0519 0.1045 0
M  V30 6 C -0.6377 0.9898 -0.8085 0
M  V30 7 C -0.2645 -1.397 0.5716 0
M  V30 8 C 0.6356 0.6454 -0.3398 0
M  V30 9 C 0.827 -0.5513 0.3538 0
M  V30 10 O 2.0156 -1.0046 0.8616 0
M  V30 11 C 3.1373 -0.1456 0.7095 0
M  V30 12 H -2.3842 -1.7079 0.2844 0
M  V30 13 H -0.7891 1.9241 -1.3446 0
M  V30 14 H -0.1308 -2.3291 1.1123 0
M  V30 15 H 1.446 1.3372 -0.5357 0
M  V30 16 H 3.3817 0.0016 -0.3476 0
M  V30 17 H 3.9961 -0.6309 1.1833 0
M  V30 18 H 2.9762 0.8116 1.2167 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 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 8 9
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 16 1 11 16
M  V30 17 1 11 17
M  V30 18 1 11 18
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>
3952261

>  <DATABASE_ID>
DB03033

>  <SMILES>
COC1=CC=C(C=C1)S([O-])=O

$$$$
DB02984
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 -0.9651 -5.7205 -0.7237 0
M  V30 2 C 0.167 -4.6103 0.0992 0
M  V30 3 C -0.81 -5.1369 -2.4339 0
M  V30 4 C 0.1224 -3.223 -0.0925 0
M  V30 5 C 1.0997 -5.1472 0.9888 0
M  V30 6 C 1.0205 -2.3662 0.5576 0
M  V30 7 C 1.989 -4.3113 1.6607 0
M  V30 8 N 0.9953 -0.9686 0.3972 0
M  V30 9 C 1.9467 -2.9323 1.4459 0
M  V30 10 C 0.4078 -0.1717 -0.6112 0
M  V30 11 N 0.2104 -0.7118 -1.8282 0
M  V30 12 C 0.0487 1.1612 -0.3195 0
M  V30 13 C -0.3071 0.0851 -2.7649 0
M  V30 14 C -0.4796 1.8904 -1.3916 0
M  V30 15 C 0.1719 1.7857 0.9496 0
M  V30 16 N -0.6535 1.3659 -2.6071 0
M  V30 17 C -0.8419 3.2164 -1.1925 0
M  V30 18 C -0.2044 3.117 1.1388 0
M  V30 19 C -0.7084 3.8448 0.0504 0
M  V30 20 O -0.11 3.7909 2.3291 0
M  V30 21 O -1.049 5.1505 0.3019 0
M  V30 22 C 0.2251 3.0444 3.4902 0
M  V30 23 C -1.5631 5.9197 -0.7764 0
M  V30 24 H -1.2606 -4.1483 -2.5531 0
M  V30 25 H -1.3355 -5.8323 -3.0941 0
M  V30 26 H 0.2403 -5.1006 -2.7357 0
M  V30 27 H -0.6373 -2.8013 -0.7431 0
M  V30 28 H 1.14 -6.2197 1.1647 0
M  V30 29 H 2.7134 -4.7336 2.3519 0
M  V30 30 H 1.7136 -0.4763 0.9104 0
M  V30 31 H 2.6512 -2.3024 1.983 0
M  V30 32 H -0.4582 -0.3467 -3.7481 0
M  V30 33 H 0.5528 1.2042 1.7817 0
M  V30 34 H -1.2408 3.7495 -2.0501 0
M  V30 35 H -0.4889 2.2319 3.6607 0
M  V30 36 H 0.1716 3.7199 4.3495 0
M  V30 37 H 1.25 2.6647 3.4294 0
M  V30 38 H -0.827 6.0128 -1.5814 0
M  V30 39 H -1.7722 6.9256 -0.3997 0
M  V30 40 H -2.505 5.5011 -1.1459 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 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 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 7 9
M  V30 24 1 14 16
M  V30 25 2 18 19
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 5 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 13 32
M  V30 35 1 15 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1714

>  <DATABASE_ID>
DB02984

>  <SMILES>
COC1=CC2=NC=NC(NC3=CC(SC)=CC=C3)=C2C=C1OC

$$$$
DB02822
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 Br -1.8616 -3.3203 -1.5376 0
M  V30 2 C -1.0219 -1.7636 -0.8699 0
M  V30 3 C 0.2694 -1.4435 -1.2827 0
M  V30 4 C -1.6965 -0.9486 0.0362 0
M  V30 5 C 0.8893 -0.2935 -0.7881 0
M  V30 6 C -1.0749 0.2007 0.5297 0
M  V30 7 C 0.2187 0.5463 0.1128 0
M  V30 8 C 0.8915 1.7758 0.6547 0
M  V30 9 O 1.5951 1.4306 1.8364 0
M  V30 10 H 0.8036 -2.0825 -1.9802 0
M  V30 11 H -2.6993 -1.2008 0.37 0
M  V30 12 H 1.904 -0.059 -1.1019 0
M  V30 13 H -1.6014 0.8232 1.2499 0
M  V30 14 H 1.5956 2.1881 -0.0759 0
M  V30 15 H 0.1546 2.5518 0.8883 0
M  V30 16 H 2.0168 2.2434 2.1598 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
70119

>  <DATABASE_ID>
DB02822

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

$$$$
DB02974
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -2.3496 -4.0536 0.2428 0
M  V30 2 C -1.4952 -2.5655 0.1284 0
M  V30 3 C -0.2915 -2.4032 0.8075 0
M  V30 4 C -2.0147 -1.5237 -0.6328 0
M  V30 5 C 0.4034 -1.1915 0.7153 0
M  V30 6 C -1.3181 -0.3135 -0.7219 0
M  V30 7 C -0.0846 -0.1391 -0.0752 0
M  V30 8 C 0.593 1.1567 -0.1182 0
M  V30 9 N 1.9328 1.3499 0.141 0
M  V30 10 C 0.1397 2.4322 -0.412 0
M  V30 11 C 2.214 2.6775 -0.0031 0
M  V30 12 N 1.1463 3.3607 -0.3355 0
M  V30 13 H 0.1068 -3.2084 1.4191 0
M  V30 14 H -2.9603 -1.6401 -1.1557 0
M  V30 15 H 1.3225 -1.0868 1.2852 0
M  V30 16 H -1.7479 0.4869 -1.3203 0
M  V30 17 H 2.605 0.6328 0.3698 0
M  V30 18 H -0.8671 2.7345 -0.6706 0
M  V30 19 H 3.2065 3.0822 0.1432 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 6 7
M  V30 13 2 11 12
M  V30 14 1 3 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 1 9 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448632

>  <DATABASE_ID>
DB02974

>  <SMILES>
ClC1=CC=C(C=C1)C1=CN=CN1

$$$$
DB03110
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1 0.1614 -2.0191 0
M  V30 2 C 0.7893 0.1082 -0.9001 0
M  V30 3 C 0.9823 -0.3813 0.3936 0
M  V30 4 C -0.4701 0.5583 -1.2942 0
M  V30 5 O 2.1986 -0.8336 0.8261 0
M  V30 6 C -0.0754 -0.4241 1.296 0
M  V30 7 C -1.5342 0.5166 -0.3902 0
M  V30 8 C -1.3365 0.0261 0.9025 0
M  V30 9 H -0.6306 0.941 -2.2983 0
M  V30 10 H 2.8204 -0.7353 0.0811 0
M  V30 11 H 0.0817 -0.8061 2.3008 0
M  V30 12 H -2.5184 0.8665 -0.6928 0
M  V30 13 H -2.1658 -0.0056 1.6051 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 8
M  V30 9 1 4 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 13 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7245

>  <DATABASE_ID>
DB03110

>  <SMILES>
OC1=CC=CC=C1Cl

$$$$
DB03173
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 1.4305 1.192 -2.7035 0
M  V30 2 C 1.6223 0.2477 -1.7268 0
M  V30 3 C 2.342 1.2355 -3.7945 0
M  V30 4 C 0.665 0.275 -0.6941 0
M  V30 5 C 2.6448 -0.6938 -1.6793 0
M  V30 6 C 1.9991 0.226 -4.8861 0
M  V30 7 C 2.1616 2.5589 -4.5353 0
M  V30 8 O -0.3331 1.2259 -0.7805 0
M  V30 9 C 0.7064 -0.6214 0.3902 0
M  V30 10 C 2.7071 -1.5942 -0.6149 0
M  V30 11 C 2.628 0.8006 -6.1502 0
M  V30 12 C 2.7686 2.3034 -5.9073 0
M  V30 13 C -0.2868 -0.6115 1.4797 0
M  V30 14 C 1.7503 -1.5577 0.4051 0
M  V30 15 N -1.3287 0.2915 1.5233 0
M  V30 16 C -0.428 -1.4006 2.611 0
M  V30 17 C -2.1161 0.1053 2.6331 0
M  V30 18 C -1.5704 -0.9629 3.3382 0
M  V30 19 C -3.2572 0.7952 3.0582 0
M  V30 20 C -2.1876 -1.3764 4.5344 0
M  V30 21 C -3.8583 0.3747 4.249 0
M  V30 22 C -3.3306 -0.6945 4.9782 0
M  V30 23 C -3.9932 -1.1279 6.2358 0
M  V30 24 N -4.4581 -0.2806 7.0983 0
M  V30 25 N -4.1345 -2.4462 6.5138 0
M  V30 26 H 3.3873 1.1633 -3.4678 0
M  V30 27 H 3.4079 -0.7616 -2.4459 0
M  V30 28 H 2.3725 -0.7783 -4.6662 0
M  V30 29 H 0.9112 0.1413 -5.0028 0
M  V30 30 H 1.0974 2.8117 -4.6246 0
M  V30 31 H 2.6437 3.3919 -4.0136 0
M  V30 32 H -0.1358 1.7089 -1.6089 0
M  V30 33 H 3.5055 -2.3317 -0.5755 0
M  V30 34 H 3.6152 0.3577 -6.3242 0
M  V30 35 H 2.0125 0.5871 -7.0299 0
M  V30 36 H 2.2698 2.8922 -6.6834 0
M  V30 37 H 3.8287 2.5818 -5.9124 0
M  V30 38 H 1.8378 -2.2774 1.2148 0
M  V30 39 H -1.4724 0.9978 0.8119 0
M  V30 40 H 0.2207 -2.2164 2.8989 0
M  V30 41 H -3.667 1.6214 2.486 0
M  V30 42 H -1.7674 -2.1944 5.1101 0
M  V30 43 H -4.7603 0.8779 4.5898 0
M  V30 44 H -4.2628 0.6809 6.8044 0
M  V30 45 H -3.9039 -3.1782 5.8588 0
M  V30 46 H -4.6086 -2.6872 7.3744 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 7 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 10 14
M  V30 26 1 11 12
M  V30 27 2 17 18
M  V30 28 1 21 22
M  V30 29 1 3 26
M  V30 30 1 5 27
M  V30 31 1 6 28
M  V30 32 1 6 29
M  V30 33 1 7 30
M  V30 34 1 7 31
M  V30 35 1 8 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 12 37
M  V30 41 1 14 38
M  V30 42 1 15 39
M  V30 43 1 16 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 24 44
M  V30 48 1 25 45
M  V30 49 1 25 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447478

>  <DATABASE_ID>
DB03173

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

$$$$
DB03339
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -2.7795 -0.0816 2.7795 0
M  V30 2 C -1.6058 -0.2955 1.0763 0
M  V30 3 C -0.3863 0.3776 0.985 0
M  V30 4 C -2.0445 -1.1076 0.0318 0
M  V30 5 C 0.419 0.2361 -0.1558 0
M  V30 6 C -1.2585 -1.2445 -1.1117 0
M  V30 7 C -0.0373 -0.5732 -1.2073 0
M  V30 8 C 1.7181 0.9856 -0.2924 0
M  V30 9 O 2.3652 1.1092 0.967 0
M  V30 10 H -0.0458 1.0121 1.8012 0
M  V30 11 H -2.9921 -1.6359 0.0934 0
M  V30 12 H -1.5978 -1.8741 -1.9304 0
M  V30 13 H 0.5587 -0.6892 -2.11 0
M  V30 14 H 2.3987 0.4556 -0.9669 0
M  V30 15 H 1.5239 1.9867 -0.6911 0
M  V30 16 H 3.2029 1.5738 0.8057 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
42300

>  <DATABASE_ID>
DB03339

>  <SMILES>
OCC1=CC=CC(I)=C1

$$$$
DB03207
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 -1.4685 -1.0604 2.2034 0
M  V30 2 O -0.7411 -1.868 3.1601 0
M  V30 3 O -2.7791 -0.5348 2.5273 0
M  V30 4 N -1.6174 -1.9463 0.7788 0
M  V30 5 C -0.4339 0.3267 1.7971 0
M  V30 6 C -2.4376 -1.3826 -0.3258 0 CFG=1
M  V30 7 C -0.4453 -2.7306 0.3394 0
M  V30 8 C 0.9542 0.2019 1.8794 0
M  V30 9 C -1.0155 1.5603 1.4929 0
M  V30 10 C -1.7254 -0.3841 -1.2236 0
M  V30 11 C -2.9865 -2.5433 -1.1667 0
M  V30 12 C -0.7038 -3.5935 -0.8801 0
M  V30 13 C 1.7639 1.3075 1.6044 0
M  V30 14 C -0.1973 2.6599 1.2186 0
M  V30 15 O -0.5233 -0.1974 -1.3227 0
M  V30 16 O -2.577 0.3545 -1.9674 0
M  V30 17 C -1.9019 -3.4952 -1.6112 0
M  V30 18 C 0.2836 -4.4966 -1.3029 0
M  V30 19 C 1.2036 2.5513 1.2645 0
M  V30 20 C -2.107 -4.3189 -2.7265 0
M  V30 21 C 0.0764 -5.3019 -2.4228 0
M  V30 22 C 2.0604 3.7125 0.9765 0
M  V30 23 C -1.1189 -5.2151 -3.1317 0
M  V30 24 C 3.014 4.1569 1.9075 0
M  V30 25 C 1.9485 4.4098 -0.2378 0
M  V30 26 C 3.8268 5.2605 1.6347 0
M  V30 27 C 2.7615 5.5128 -0.5125 0
M  V30 28 C 3.7 5.9377 0.4245 0
M  V30 29 H -3.297 -0.8564 0.1078 0
M  V30 30 H -0.1551 -3.4036 1.1551 0
M  V30 31 H 0.3978 -2.0686 0.1204 0
M  V30 32 H 1.4143 -0.7433 2.1571 0
M  V30 33 H -2.0964 1.6806 1.4746 0
M  V30 34 H -3.5192 -2.1558 -2.0438 0
M  V30 35 H -3.7065 -3.1174 -0.5691 0
M  V30 36 H 2.8455 1.1925 1.6517 0
M  V30 37 H -0.6608 3.6175 0.987 0
M  V30 38 H -1.9869 0.9392 -2.4903 0
M  V30 39 H 1.2211 -4.58 -0.7569 0
M  V30 40 H -3.0386 -4.2674 -3.2858 0
M  V30 41 H 0.8463 -6.0008 -2.7395 0
M  V30 42 H -1.2829 -5.8486 -3.9996 0
M  V30 43 H 3.1219 3.6487 2.8638 0
M  V30 44 H 1.23 4.0865 -0.9881 0
M  V30 45 H 4.5563 5.5911 2.3696 0
M  V30 46 H 2.6629 6.037 -1.4595 0
M  V30 47 H 4.3325 6.7957 0.2118 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 2 12 17
M  V30 29 1 14 19
M  V30 30 1 21 23
M  V30 31 1 27 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 9 33
M  V30 37 1 11 34
M  V30 38 1 11 35
M  V30 39 1 13 36
M  V30 40 1 14 37
M  V30 41 1 16 38
M  V30 42 1 18 39
M  V30 43 1 20 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444698

>  <DATABASE_ID>
DB03207

>  <SMILES>
[H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O

$$$$
DB02969
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 S 2.0941 -0.7245 -0.7245 0
M  V30 2 C 0.5103 -0.0941 -0.5097 0
M  V30 3 C 1.4234 -2.27 -1.0198 0
M  V30 4 C -0.4228 -1.1051 -0.6904 0
M  V30 5 C 0.2969 1.3568 -0.1883 0
M  V30 6 N 0.1127 -2.3502 -0.9801 0
M  V30 7 C -1.902 -0.9804 -0.6058 0
M  V30 8 C 0.1806 1.6049 1.3157 0
M  V30 9 O 1.4671 1.5873 1.9252 0
M  V30 10 H 2.0483 -3.1278 -1.2291 0
M  V30 11 H 1.1106 1.9612 -0.6075 0
M  V30 12 H -0.6295 1.6858 -0.6746 0
M  V30 13 H -2.2728 -0.3002 -1.379 0
M  V30 14 H -2.3867 -1.9516 -0.7471 0
M  V30 15 H -2.2001 -0.5929 0.3733 0
M  V30 16 H -0.2499 2.5961 1.4919 0
M  V30 17 H -0.4526 0.8572 1.8049 0
M  V30 18 H 1.332 1.6606 2.8855 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 8 9
M  V30 9 1 4 6
M  V30 10 1 3 10
M  V30 11 1 5 11
M  V30 12 1 5 12
M  V30 13 1 7 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 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1136

>  <DATABASE_ID>
DB02969

>  <SMILES>
CC1=C(CCO)SC=N1

$$$$
DB03058
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 2.5521 -0.309 1.3141 0
M  V30 2 C 1.681 0.5946 0.6399 0
M  V30 3 C 0.3894 -0.05 0.1964 0
M  V30 4 C -0.6038 0.7072 -0.4568 0
M  V30 5 C 0.1619 -1.4212 0.4223 0
M  V30 6 N -0.4379 2.0538 -0.7543 0
M  V30 7 C -1.7715 0.0647 -0.8951 0
M  V30 8 C -1.015 -2.0381 0.0 0
M  V30 9 C -1.9819 -1.2947 -0.6632 0
M  V30 10 H 3.3535 0.1932 1.5343 0
M  V30 11 H 2.2152 0.9809 -0.2344 0
M  V30 12 H 1.463 1.4164 1.33 0
M  V30 13 H 0.9133 -2.0226 0.9304 0
M  V30 14 H 0.3215 2.5904 -0.3646 0
M  V30 15 H -1.2042 2.5663 -1.1704 0
M  V30 16 H -2.5363 0.6266 -1.4249 0
M  V30 17 H -1.1683 -3.0978 0.1837 0
M  V30 18 H -2.897 -1.7697 -1.0048 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 9
M  V30 10 1 1 10
M  V30 11 1 2 11
M  V30 12 1 2 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
21439

>  <DATABASE_ID>
DB03058

>  <SMILES>
NC1=CC=CC=C1CO

$$$$
DB03052
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 0.5537 5.5477 -1.4242 0
M  V30 2 C 1.2255 4.8048 -0.7327 0
M  V30 3 O 2.2397 5.2728 0.0156 0
M  V30 4 C 1.0465 3.3381 -0.6089 0
M  V30 5 C 1.8674 2.5537 0.2063 0
M  V30 6 C 0.018 2.7299 -1.3386 0
M  V30 7 C 1.6554 1.1742 0.2862 0
M  V30 8 C -0.1905 1.3479 -1.2547 0
M  V30 9 C 0.6278 0.5651 -0.4397 0
M  V30 10 O 0.5366 -0.788 -0.2704 0
M  V30 11 C -0.5492 -1.457 -0.917 0
M  V30 12 C -0.4946 -2.9392 -0.5564 0
M  V30 13 N -0.98 -3.2007 0.7851 0
M  V30 14 C -0.2677 -3.0437 1.9394 0
M  V30 15 C -2.2164 -3.677 1.1206 0
M  V30 16 N -0.9781 -3.3887 2.9899 0
M  V30 17 C -2.1929 -3.7829 2.4921 0
M  V30 18 H 2.2371 6.2371 -0.1597 0
M  V30 19 H 2.672 3.0016 0.7842 0
M  V30 20 H -0.6275 3.331 -1.9768 0
M  V30 21 H 2.2965 0.5703 0.9248 0
M  V30 22 H -0.9984 0.9211 -1.8396 0
M  V30 23 H -0.4301 -1.3615 -2.0028 0
M  V30 24 H -1.5083 -1.024 -0.6067 0
M  V30 25 H -1.1217 -3.5176 -1.244 0
M  V30 26 H 0.5287 -3.3274 -0.6104 0
M  V30 27 H 0.7502 -2.6754 1.9589 0
M  V30 28 H -2.9836 -3.8961 0.3916 0
M  V30 29 H -2.9842 -4.1239 3.1471 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 8 9
M  V30 18 1 16 17
M  V30 19 1 3 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 11 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 12 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
53001

>  <DATABASE_ID>
DB03052

>  <SMILES>
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

$$$$
DB03330
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.0877 -0.403 5.1686 0
M  V30 2 C 3.8256 0.9687 4.2565 0
M  V30 3 C 4.0703 1.3794 2.9508 0
M  V30 4 C 2.7348 1.4787 4.9483 0
M  V30 5 C 3.2155 2.3053 2.3343 0
M  V30 6 C 1.8891 2.4019 4.3218 0
M  V30 7 C 2.1014 2.8378 3.0008 0
M  V30 8 N 1.2176 3.7524 2.4286 0
M  V30 9 O 0.2001 4.3385 3.2016 0
M  V30 10 C 1.2569 4.2284 1.0513 0 CFG=1
M  V30 11 S -0.0946 3.5495 0.0432 0
M  V30 12 O 1.0771 5.6406 1.0832 0
M  V30 13 C 0.1744 1.7689 0.3423 0
M  V30 14 C -0.5215 0.8984 -0.71 0 CFG=2
M  V30 15 N -0.5833 -0.5004 -0.2664 0
M  V30 16 C 0.2436 0.9187 -2.0505 0
M  V30 17 C -1.547 -1.3648 -0.7336 0
M  V30 18 O 1.4224 1.2517 -2.1528 0
M  V30 19 N -0.4957 0.4633 -3.1193 0
M  V30 20 O -2.3864 -1.0331 -1.5651 0
M  V30 21 C -1.4431 -2.7527 -0.1367 0
M  V30 22 C 0.0353 0.4322 -4.4666 0
M  V30 23 C -2.5346 -3.6854 -0.6613 0
M  V30 24 C -0.0884 1.7897 -5.1406 0
M  V30 25 C -2.496 -5.0688 -0.006 0 CFG=2
M  V30 26 O -0.876 2.6828 -4.8691 0
M  V30 27 O 0.7504 1.9233 -6.19 0
M  V30 28 N -1.204 -5.7382 -0.2869 0
M  V30 29 C -3.6539 -5.9351 -0.5167 0
M  V30 30 O -3.5542 -6.9621 -1.1712 0
M  V30 31 O -4.8643 -5.4729 -0.1486 0
M  V30 32 H 4.9222 0.9955 2.3949 0
M  V30 33 H 2.5226 1.1765 5.9703 0
M  V30 34 H 3.4622 2.5912 1.3168 0
M  V30 35 H 1.0387 2.7845 4.8839 0
M  V30 36 H 0.3337 5.2933 3.025 0
M  V30 37 H 2.2064 4.0485 0.5446 0
M  V30 38 H 0.4227 5.7798 0.3768 0
M  V30 39 H 1.2471 1.5548 0.3536 0
M  V30 40 H -0.2266 1.5349 1.3346 0
M  V30 41 H -1.5486 1.2456 -0.8795 0
M  V30 42 H 0.1665 -0.8623 0.311 0
M  V30 43 H -1.4454 0.1322 -2.9462 0
M  V30 44 H -1.5186 -2.6615 0.9532 0
M  V30 45 H -0.4486 -3.1453 -0.3768 0
M  V30 46 H -0.5338 -0.3032 -5.0409 0
M  V30 47 H 1.0898 0.1425 -4.4267 0
M  V30 48 H -3.5153 -3.2249 -0.4833 0
M  V30 49 H -2.4475 -3.7816 -1.7522 0
M  V30 50 H -2.5992 -4.9847 1.0818 0
M  V30 51 H 0.5632 2.8265 -6.5222 0
M  V30 52 H -1.2342 -6.6702 0.1343 0
M  V30 53 H -1.1616 -5.9313 -1.2915 0
M  V30 54 H -5.4971 -6.1148 -0.5344 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 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 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 6 7
M  V30 32 1 3 32
M  V30 33 1 4 33
M  V30 34 1 5 34
M  V30 35 1 6 35
M  V30 36 1 9 36
M  V30 37 1 10 37
M  V30 38 1 12 38
M  V30 39 1 13 39
M  V30 40 1 13 40
M  V30 41 1 14 41
M  V30 42 1 15 42
M  V30 43 1 19 43
M  V30 44 1 21 44
M  V30 45 1 21 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 25 50
M  V30 51 1 27 51
M  V30 52 1 28 52
M  V30 53 1 28 53
M  V30 54 1 31 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 14 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753999

>  <DATABASE_ID>
DB03330

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

$$$$
DB03051
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9699 -1.418 -0.4725 0
M  V30 2 C 1.6383 -0.5262 0.2917 0
M  V30 3 O 2.5648 0.348 0.7442 0
M  V30 4 C 0.2418 -0.2381 0.847 0 CFG=2
M  V30 5 O -0.6967 -1.2693 0.5072 0
M  V30 6 C -0.3216 1.0517 0.2734 0
M  V30 7 C -1.6021 -0.7678 -0.4838 0
M  V30 8 C -1.0555 0.5623 -0.9511 0
M  V30 9 H 3.3958 0.0332 0.3291 0
M  V30 10 H 0.3233 -0.2024 1.9386 0
M  V30 11 H 0.4285 1.8127 0.0412 0
M  V30 12 H -1.0414 1.4854 0.9783 0
M  V30 13 H -1.6968 -1.492 -1.2976 0
M  V30 14 H -2.5817 -0.6475 -0.0091 0
M  V30 15 H -1.8354 1.2453 -1.298 0
M  V30 16 H -0.3474 0.4081 -1.7737 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 6 11
M  V30 12 1 6 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 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>
2734707

>  <DATABASE_ID>
DB03051

>  <SMILES>
OC(=O)[C@H]1CCCO1

$$$$
DB02779
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 N -4.6151 -1.3827 -1.3827 0 CHG=1
M  V30 2 C -3.3646 -0.5737 -0.9916 0
M  V30 3 C -5.2241 -0.8786 -2.6858 0
M  V30 4 C -5.6525 -1.2008 -0.2692 0
M  V30 5 C -4.3052 -2.87 -1.5043 0
M  V30 6 C -2.2307 -0.6573 -2.0144 0
M  V30 7 C -1.0274 0.1722 -1.551 0
M  V30 8 C 0.1199 0.0963 -2.5607 0
M  V30 9 C 1.3048 0.9992 -2.2055 0
M  V30 10 C 2.0292 0.5773 -0.9244 0
M  V30 11 C 3.2673 1.4442 -0.6798 0
M  V30 12 C 4.0943 0.9976 0.5292 0
M  V30 13 C 3.3642 1.1681 1.8632 0
M  V30 14 C 4.2758 0.8193 3.0419 0
M  V30 15 C 3.5477 0.9846 4.3757 0
M  V30 16 C 4.4502 0.6394 5.5494 0
M  V30 17 H -3.6882 0.4662 -0.8628 0
M  V30 18 H -3.0322 -0.956 -0.0189 0
M  V30 19 H -6.1773 -1.3927 -2.8431 0
M  V30 20 H -5.3814 0.2003 -2.6 0
M  V30 21 H -4.5438 -1.1087 -3.5092 0
M  V30 22 H -5.8881 -0.1355 -0.1874 0
M  V30 23 H -6.5492 -1.7702 -0.5316 0
M  V30 24 H -5.2244 -1.5738 0.6658 0
M  V30 25 H -5.2471 -3.4084 -1.6473 0
M  V30 26 H -3.6575 -3.0291 -2.3698 0
M  V30 27 H -3.8135 -3.1977 -0.584 0
M  V30 28 H -1.9091 -1.6948 -2.1509 0
M  V30 29 H -2.5614 -0.2824 -2.9883 0
M  V30 30 H -0.6941 -0.1971 -0.5749 0
M  V30 31 H -1.3319 1.2173 -1.4182 0
M  V30 32 H -0.2523 0.3957 -3.5483 0
M  V30 33 H 0.4632 -0.9409 -2.6543 0
M  V30 34 H 0.9619 2.0368 -2.1124 0
M  V30 35 H 2.0137 0.975 -3.0424 0
M  V30 36 H 2.3266 -0.4751 -1.0001 0
M  V30 37 H 1.3474 0.6653 -0.0729 0
M  V30 38 H 2.9671 2.4915 -0.5537 0
M  V30 39 H 3.9124 1.4054 -1.5663 0
M  V30 40 H 5.0172 1.5905 0.5484 0
M  V30 41 H 4.3949 -0.0494 0.4025 0
M  V30 42 H 2.4794 0.5227 1.8929 0
M  V30 43 H 3.0162 2.2033 1.9625 0
M  V30 44 H 5.162 1.4652 3.0253 0
M  V30 45 H 4.6274 -0.2145 2.9406 0
M  V30 46 H 3.1973 2.0176 4.4833 0
M  V30 47 H 2.6631 0.3377 4.4 0
M  V30 48 H 3.9095 0.7644 6.4928 0
M  V30 49 H 4.7925 -0.3984 5.4891 0
M  V30 50 H 5.3295 1.2908 5.573 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 2 17
M  V30 17 1 2 18
M  V30 18 1 3 19
M  V30 19 1 3 20
M  V30 20 1 3 21
M  V30 21 1 4 22
M  V30 22 1 4 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 5 27
M  V30 27 1 6 28
M  V30 28 1 6 29
M  V30 29 1 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 10 37
M  V30 37 1 11 38
M  V30 38 1 11 39
M  V30 39 1 12 40
M  V30 40 1 12 41
M  V30 41 1 13 42
M  V30 42 1 13 43
M  V30 43 1 14 44
M  V30 44 1 14 45
M  V30 45 1 15 46
M  V30 46 1 15 47
M  V30 47 1 16 48
M  V30 48 1 16 49
M  V30 49 1 16 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8153

>  <DATABASE_ID>
DB02779

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

$$$$
DB03015
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5106 1.431 0.6358 0
M  V30 2 C -1.1119 0.1082 0.2756 0 CFG=1
M  V30 3 C -1.428 1.5588 2.0769 0 CFG=1
M  V30 4 N -0.1093 0.2045 -0.7732 0 CHG=1
M  V30 5 C -0.5857 -0.5834 1.5424 0 CFG=1
M  V30 6 C -1.3712 0.133 2.6249 0 CFG=2
M  V30 7 C -0.1722 2.3756 2.4178 0
M  V30 8 C 0.6195 -0.8355 -1.3044 0
M  V30 9 C 0.1819 1.3323 -1.4493 0
M  V30 10 O -0.8004 -1.9992 1.5231 0
M  V30 11 O -2.6717 -0.4694 2.6574 0
M  V30 12 O -0.1622 3.6022 1.6929 0
M  V30 13 N 0.619 -2.1527 -0.954 0
M  V30 14 C 1.385 -0.3191 -2.3134 0
M  V30 15 N 1.0872 1.0227 -2.3848 0
M  V30 16 C 1.4108 -2.9665 -1.7372 0
M  V30 17 C 2.2844 -1.1936 -3.1047 0 CFG=1
M  V30 18 N 2.1692 -2.6234 -2.7266 0
M  V30 19 O 2.0249 -0.9576 -4.475 0
M  V30 20 H -1.9799 -0.4148 -0.1436 0
M  V30 21 H -2.327 2.0958 2.3974 0
M  V30 22 H 0.4889 -0.4079 1.6629 0
M  V30 23 H -0.9282 0.0407 3.6204 0
M  V30 24 H -0.1161 2.5904 3.4897 0
M  V30 25 H 0.7387 1.8442 2.1276 0
M  V30 26 H -0.2438 2.3162 -1.2813 0
M  V30 27 H -1.6694 -2.1369 1.966 0
M  V30 28 H -3.191 -0.0412 3.3667 0
M  V30 29 H -0.8678 4.173 2.0494 0
M  V30 30 H 0.1047 -2.5677 -0.1743 0
M  V30 31 H 1.4628 1.6612 -3.0827 0
M  V30 32 H 1.3404 -4.0281 -1.4427 0
M  V30 33 H 3.3136 -0.8756 -2.9056 0
M  V30 34 H 2.2689 -1.8008 -4.8994 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 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 13 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 5 6 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289205

>  <DATABASE_ID>
DB03015

>  <SMILES>
[H]N1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1[C@H](O)N=CN2[H]

$$$$
DB02576
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1483 -0.8162 1.2617 0
M  V30 2 C -0.2387 -0.5704 -0.0995 0 CFG=2
M  V30 3 C 0.3316 0.8029 -0.4783 0
M  V30 4 C -1.7504 -0.6144 -0.2396 0
M  V30 5 N 1.7101 0.8795 0.083 0 CHG=1
M  V30 6 H -0.3366 -1.6101 1.5697 0
M  V30 7 H 0.2228 -1.3497 -0.7158 0
M  V30 8 H -0.225 1.6139 0.0013 0
M  V30 9 H 0.3861 0.9677 -1.5573 0
M  V30 10 H -2.1318 -1.6019 0.041 0
M  V30 11 H -2.2282 0.108 0.431 0
M  V30 12 H -2.0597 -0.4004 -1.267 0
M  V30 13 H 2.3787 0.296 -0.4313 0
M  V30 14 H 1.6515 0.4842 1.0401 0
M  V30 15 H 2.0685 1.838 0.148 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 1 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
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>
7311735

>  <DATABASE_ID>
DB02576

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

$$$$
DB02799
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.9537 2.943 2.6245 0
M  V30 2 C 0.2559 2.1921 1.9529 0
M  V30 3 O -0.2904 2.6128 0.7415 0
M  V30 4 C -0.0195 0.7975 2.3456 0
M  V30 5 C -1.0173 1.7348 -0.0871 0
M  V30 6 C 0.4419 0.2898 3.6564 0
M  V30 7 C -0.7207 -0.0426 1.5692 0
M  V30 8 C -1.2343 0.4209 0.2929 0
M  V30 9 C -1.4965 2.2442 -1.2987 0
M  V30 10 O -0.0376 0.7044 4.7056 0
M  V30 11 N 1.4077 -0.6923 3.5557 0
M  V30 12 C -1.9512 -0.3982 -0.5677 0
M  V30 13 C -2.2248 1.4446 -2.1954 0
M  V30 14 C 1.9761 -1.3135 4.6356 0
M  V30 15 C -2.4324 0.1113 -1.7866 0
M  V30 16 N -2.7084 1.9344 -3.4043 0
M  V30 17 C 2.9247 -2.2591 4.607 0
M  V30 18 C -3.3693 1.072 -4.3932 0
M  V30 19 C -2.5948 3.3532 -3.7729 0
M  V30 20 N 3.5793 -2.8613 3.5443 0
M  V30 21 C -4.8608 0.9596 -4.1111 0
M  V30 22 C -1.266 3.6347 -4.4598 0
M  V30 23 C 3.3967 -2.6511 2.1981 0
M  V30 24 C 4.5502 -3.8153 3.768 0
M  V30 25 O 2.5768 -1.9327 1.6373 0
M  V30 26 C 4.4159 -3.4413 1.4322 0
M  V30 27 O 4.9668 -4.2145 4.8479 0
M  V30 28 C 5.0246 -4.3634 2.4581 0
M  V30 29 H -0.9359 -1.0617 1.875 0
M  V30 30 H -1.2719 3.2822 -1.519 0
M  V30 31 H 1.7262 -0.9643 2.6239 0
M  V30 32 H -2.1535 -1.4358 -0.3143 0
M  V30 33 H 1.6029 -0.9776 5.6044 0
M  V30 34 H -2.9937 -0.5799 -2.4083 0
M  V30 35 H 3.256 -2.6247 5.5813 0
M  V30 36 H -2.9019 0.0826 -4.448 0
M  V30 37 H -3.2408 1.4967 -5.3972 0
M  V30 38 H -2.7408 4.0119 -2.9094 0
M  V30 39 H -3.403 3.6198 -4.4662 0
M  V30 40 H -5.3396 1.9443 -4.1306 0
M  V30 41 H -5.0571 0.5158 -3.1305 0
M  V30 42 H -5.3422 0.3336 -4.8689 0
M  V30 43 H -1.1556 3.0278 -5.3645 0
M  V30 44 H -0.4159 3.4141 -3.8074 0
M  V30 45 H -1.2066 4.6886 -4.7492 0
M  V30 46 H 5.161 -2.7543 1.0189 0
M  V30 47 H 3.9423 -3.9964 0.6179 0
M  V30 48 H 6.1167 -4.3617 2.4102 0
M  V30 49 H 4.6555 -5.3876 2.3454 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 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 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 7 8
M  V30 29 1 13 15
M  V30 30 1 26 28
M  V30 31 1 7 29
M  V30 32 1 9 30
M  V30 33 1 11 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 18 37
M  V30 40 1 19 38
M  V30 41 1 19 39
M  V30 42 1 21 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 22 45
M  V30 48 1 26 46
M  V30 49 1 26 47
M  V30 50 1 28 48
M  V30 51 1 28 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5288792

>  <DATABASE_ID>
DB02799

>  <SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)N\C=C/N1C(=O)CCC1=O)C(=O)O2

$$$$
DB03335
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 Br 0.7144 -1.747 1.906 0
M  V30 2 C -0.5822 -1.002 0.6645 0
M  V30 3 C 0.0959 -0.3006 -0.5071 0 CFG=1
M  V30 4 O -0.8781 -0.0557 -1.5277 0
M  V30 5 C 0.7353 1.0303 -0.126 0
M  V30 6 H -1.2278 -0.324 1.231 0
M  V30 7 H -1.1969 -1.8394 0.32 0
M  V30 8 H 0.857 -0.9513 -0.9515 0
M  V30 9 H -1.4845 0.6367 -1.2123 0
M  V30 10 H 1.5504 0.9029 0.5914 0
M  V30 11 H -0.0057 1.7126 0.305 0
M  V30 12 H 1.1359 1.5268 -1.0166 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 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
641237

>  <DATABASE_ID>
DB03335

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

$$$$
DB03095
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 N 0.0 0.0 0.0 0 CHG=1
M  V30 2 C 1.3534 0.6957 -0.0176 0
M  V30 3 C -0.1287 -0.8906 -1.2273 0
M  V30 4 C -1.1073 1.0441 -0.0125 0
M  V30 5 C -0.1176 -0.849 1.2576 0
M  V30 6 H 1.4283 1.3306 0.8702 0
M  V30 7 H 2.136 -0.0685 -0.0083 0
M  V30 8 H 1.4202 1.3004 -0.9268 0
M  V30 9 H -0.042 -0.2646 -2.1202 0
M  V30 10 H 0.6737 -1.6337 -1.2017 0
M  V30 11 H -1.1058 -1.3818 -1.1979 0
M  V30 12 H -1.0074 1.6441 -0.9217 0
M  V30 13 H -2.0713 0.5269 4.0E-4 0
M  V30 14 H -0.9994 1.6742 0.8752 0
M  V30 15 H 0.6846 -1.5926 1.2498 0
M  V30 16 H -1.0949 -1.3407 1.2536 0
M  V30 17 H -0.023 -0.1934 2.1283 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6380

>  <DATABASE_ID>
DB03095

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

$$$$
DB02591
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.259 -1.7315 2.2829 0
M  V30 2 C -0.7063 -0.8963 1.3416 0
M  V30 3 C -1.4037 -2.8862 1.6748 0
M  V30 4 C -0.5133 -1.5623 0.1389 0
M  V30 5 C -0.3393 0.4523 1.4411 0
M  V30 6 N -0.9682 -2.8333 0.3809 0
M  V30 7 C 0.0335 -0.956 -0.9932 0
M  V30 8 C 0.217 1.1051 0.322 0
M  V30 9 C 0.4014 0.4005 -0.8894 0
M  V30 10 C 0.6042 2.5544 0.4511 0
M  V30 11 C 0.9945 1.0802 -2.0969 0
M  V30 12 H -1.8127 -3.7863 2.1138 0
M  V30 13 H -0.4917 0.9693 2.3826 0
M  V30 14 H -0.9794 -3.5955 -0.2802 0
M  V30 15 H 0.1688 -1.5102 -1.9163 0
M  V30 16 H 0.039 3.1639 -0.2609 0
M  V30 17 H 1.6765 2.679 0.2705 0
M  V30 18 H 0.3926 2.9396 1.4544 0
M  V30 19 H 0.3669 1.9223 -2.4056 0
M  V30 20 H 1.0679 0.3952 -2.9483 0
M  V30 21 H 2.0048 1.4374 -1.8741 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 4 6
M  V30 12 1 8 9
M  V30 13 1 3 12
M  V30 14 1 5 13
M  V30 15 1 6 14
M  V30 16 1 7 15
M  V30 17 1 10 16
M  V30 18 1 10 17
M  V30 19 1 10 18
M  V30 20 1 11 19
M  V30 21 1 11 20
M  V30 22 1 11 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
675

>  <DATABASE_ID>
DB02591

>  <SMILES>
CC1=CC2=C(C=C1C)N=CN2

$$$$
DB02795
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 -0.392 3.5332 -1.3336 0
M  V30 2 C 0.3034 2.9701 -0.5085 0
M  V30 3 O 1.218 3.6443 0.2105 0
M  V30 4 C 0.2597 1.5256 -0.1774 0
M  V30 5 C -0.6542 0.7142 -0.8602 0
M  V30 6 C 1.0967 0.9573 0.7872 0
M  V30 7 C -0.7324 -0.6557 -0.5821 0
M  V30 8 C 1.0146 -0.411 1.061 0
M  V30 9 C 0.1028 -1.2235 0.3806 0
M  V30 10 O 0.1291 -2.5405 0.7471 0
M  V30 11 C -0.7793 -3.4114 0.0849 0
M  V30 12 H 1.1346 4.5669 -0.1094 0
M  V30 13 H -1.3113 1.1454 -1.6135 0
M  V30 14 H 1.8148 1.5652 1.3315 0
M  V30 15 H -1.455 -1.2469 -1.1349 0
M  V30 16 H 1.6679 -0.8487 1.8125 0
M  V30 17 H -1.8171 -3.1223 0.281 0
M  V30 18 H -0.6322 -4.4177 0.489 0
M  V30 19 H -0.5755 -3.451 -0.9901 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 8 9
M  V30 12 1 3 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 11 17
M  V30 18 1 11 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7478

>  <DATABASE_ID>
DB02795

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

$$$$
DB02852
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 0.3149 5.0483 -1.5754 0
M  V30 2 C 1.0485 4.6233 -0.6966 0
M  V30 3 O 1.4777 5.4476 0.2856 0
M  V30 4 C 1.5652 3.1857 -0.5747 0 CFG=1
M  V30 5 N 2.3348 2.9839 0.6816 0
M  V30 6 C 0.3996 2.1886 -0.5389 0 CFG=2
M  V30 7 C 1.5552 2.0815 1.5333 0
M  V30 8 C 0.7684 1.1824 0.5695 0 CFG=2
M  V30 9 C 0.0687 1.6144 -1.9191 0
M  V30 10 C 1.5065 -0.0904 0.1391 0
M  V30 11 C -1.1872 0.7865 -1.9018 0
M  V30 12 C 0.9627 -1.3271 0.1301 0
M  V30 13 C 2.9511 0.0527 -0.2905 0
M  V30 14 O -2.0731 0.8065 -1.0637 0
M  V30 15 O -1.2835 -0.0088 -2.9845 0
M  V30 16 C -0.3871 -1.7037 0.4887 0
M  V30 17 C -0.8274 -2.9703 0.4156 0
M  V30 18 C -2.2312 -3.392 0.7846 0 CFG=2
M  V30 19 C -2.1909 -4.466 1.8632 0
M  V30 20 C -2.9718 -3.9254 -0.4366 0
M  V30 21 O -1.2808 -5.2396 2.1134 0
M  V30 22 O -3.3455 -4.5362 2.5601 0
M  V30 23 H 1.0741 6.3121 0.0585 0
M  V30 24 H 2.2459 3.0137 -1.4152 0
M  V30 25 H 2.4564 3.8911 1.1437 0
M  V30 26 H -0.4956 2.7233 -0.1835 0
M  V30 27 H 2.1992 1.5226 2.2192 0
M  V30 28 H 0.8578 2.6739 2.1394 0
M  V30 29 H -0.1516 0.9017 1.0922 0
M  V30 30 H -0.0961 2.4304 -2.6321 0
M  V30 31 H 0.8949 1.0047 -2.298 0
M  V30 32 H 1.592 -2.1603 -0.1871 0
M  V30 33 H 3.3807 -0.8995 -0.6215 0
M  V30 34 H 3.0435 0.7457 -1.1308 0
M  V30 35 H 3.5722 0.4077 0.5369 0
M  V30 36 H -2.1263 -0.4904 -2.8526 0
M  V30 37 H -1.0751 -0.9307 0.8184 0
M  V30 38 H -0.1569 -3.764 0.0877 0
M  V30 39 H -2.7753 -2.5318 1.1953 0
M  V30 40 H -3.997 -4.2116 -0.1766 0
M  V30 41 H -2.4802 -4.8148 -0.8479 0
M  V30 42 H -3.0243 -3.1691 -1.2274 0
M  V30 43 H -3.1856 -5.2586 3.2033 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 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 7 8
M  V30 23 1 3 23
M  V30 24 1 4 24
M  V30 25 1 5 25
M  V30 26 1 6 26
M  V30 27 1 7 27
M  V30 28 1 7 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 12 32
M  V30 33 1 13 33
M  V30 34 1 13 34
M  V30 35 1 13 35
M  V30 36 1 15 36
M  V30 37 1 16 37
M  V30 38 1 17 38
M  V30 39 1 18 39
M  V30 40 1 20 40
M  V30 41 1 20 41
M  V30 42 1 20 42
M  V30 43 1 22 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5282253

>  <DATABASE_ID>
DB02852

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

$$$$
DB03345
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.1942 0.2387 1.8316 0
M  V30 2 C -0.2555 -0.0898 0.789 0
M  V30 3 C 0.1221 -0.1341 -0.6864 0
M  V30 4 O -1.0512 -0.3525 -1.4647 0
M  V30 5 H 1.4104 1.4917 1.4045 0
M  V30 6 H -1.0098 0.6843 0.966 0
M  V30 7 H -0.7052 -1.0421 1.0896 0
M  V30 8 H 0.5697 0.8114 -1.0102 0
M  V30 9 H 0.8231 -0.9506 -0.8896 0
M  V30 10 H -0.7696 -0.4106 -2.3944 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 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1567

>  <DATABASE_ID>
DB03345

>  <SMILES>
OCCS

$$$$
DB02613
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.32 -1.6938 -3.0042 0 CHG=-1
M  V30 2 N -4.2569 -0.8148 -2.9279 0 CHG=1
M  V30 3 C -3.4228 -1.1915 -1.7137 0
M  V30 4 C -4.811 0.5749 -2.8023 0
M  V30 5 C -3.4631 -0.9345 -4.1966 0
M  V30 6 C -2.1879 -0.3318 -1.4505 0
M  V30 7 C -1.4431 -0.8175 -0.2045 0
M  V30 8 C -0.2033 0.0349 0.0709 0
M  V30 9 C 0.5404 -0.4509 1.316 0
M  V30 10 C 1.7805 0.4023 1.592 0
M  V30 11 C 2.5246 -0.0885 2.8358 0
M  V30 12 C 3.7111 0.7977 3.2249 0
M  V30 13 C 4.8426 0.7848 2.1966 0
M  V30 14 C 6.041 1.5864 2.6813 0
M  V30 15 H -3.141 -2.2402 -1.8692 0
M  V30 16 H -4.114 -1.1505 -0.8626 0
M  V30 17 H -5.3431 0.6355 -1.8493 0
M  V30 18 H -5.5015 0.7286 -3.6367 0
M  V30 19 H -3.9861 1.2882 -2.8496 0
M  V30 20 H -3.0412 -1.9422 -4.2305 0
M  V30 21 H -2.6834 -0.1705 -4.1971 0
M  V30 22 H -4.154 -0.7803 -5.0305 0
M  V30 23 H -2.4754 0.7156 -1.3105 0
M  V30 24 H -1.5097 -0.3658 -2.3095 0
M  V30 25 H -1.146 -1.8646 -0.3393 0
M  V30 26 H -2.1142 -0.7803 0.6621 0
M  V30 27 H -0.5002 1.0822 0.2059 0
M  V30 28 H 0.4676 -0.0018 -0.7956 0
M  V30 29 H 0.8378 -1.4979 1.1811 0
M  V30 30 H -0.1313 -0.4143 2.1822 0
M  V30 31 H 1.4825 1.4485 1.7307 0
M  V30 32 H 2.4416 0.3648 0.7193 0
M  V30 33 H 2.8701 -1.1175 2.679 0
M  V30 34 H 1.8272 -0.1156 3.6824 0
M  V30 35 H 4.0993 0.4445 4.1884 0
M  V30 36 H 3.3654 1.8266 3.383 0
M  V30 37 H 5.1562 -0.2467 2.0001 0
M  V30 38 H 4.4997 1.2089 1.247 0
M  V30 39 H 6.8376 1.5681 1.931 0
M  V30 40 H 5.7673 2.6309 2.8611 0
M  V30 41 H 6.4415 1.1706 3.6114 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 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 3 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 5 21
M  V30 21 1 5 22
M  V30 22 1 6 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 7 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 9 29
M  V30 29 1 9 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 11 34
M  V30 34 1 12 35
M  V30 35 1 12 36
M  V30 36 1 13 37
M  V30 37 1 13 38
M  V30 38 1 14 39
M  V30 39 1 14 40
M  V30 40 1 14 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
62452

>  <DATABASE_ID>
DB02613

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

$$$$
DB02601
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 1.4137 -2.9077 0.7852 0
M  V30 2 C 0.7399 -2.1422 1.5058 0
M  V30 3 O 0.8063 -1.85 2.7506 0 CHG=-1
M  V30 4 C -0.4864 -1.4111 0.8741 0 CFG=1
M  V30 5 N -1.3277 -0.8381 2.0033 0 CHG=1
M  V30 6 C -0.1129 -0.2995 -0.0792 0
M  V30 7 C 0.9697 0.5604 0.1758 0
M  V30 8 C -0.9112 -0.0577 -1.2105 0
M  V30 9 C 1.2603 1.6195 -0.6882 0
M  V30 10 C -0.6237 1.0049 -2.069 0
M  V30 11 C 0.4593 1.8323 -1.8036 0
M  V30 12 O 0.7055 2.8539 -2.6711 0
M  V30 13 H -1.1188 -2.1579 0.3803 0
M  V30 14 H -2.1106 -1.442 2.2467 0
M  V30 15 H -0.6433 -0.9208 2.7972 0
M  V30 16 H -1.569 0.1431 1.8763 0
M  V30 17 H 1.6136 0.4058 1.0425 0
M  V30 18 H -1.758 -0.7002 -1.4436 0
M  V30 19 H 2.1122 2.2584 -0.4755 0
M  V30 20 H -1.2362 1.1815 -2.9493 0
M  V30 21 H 1.5499 3.2694 -2.4288 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 12 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
25245501

>  <DATABASE_ID>
DB02601

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

$$$$
DB03302
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 Cl -2.0705 3.2421 0.1799 0
M  V30 2 C -1.1621 1.7714 -0.0363 0
M  V30 3 C -1.062 1.1865 -1.3236 0
M  V30 4 C -0.5309 1.1703 1.0708 0
M  V30 5 Cl -1.8404 1.9269 -2.6919 0
M  V30 6 C -0.3293 -4.0E-4 -1.5004 0
M  V30 7 Cl -0.6334 1.8572 2.6527 0
M  V30 8 C 0.1823 -5.0E-4 0.8534 0
M  V30 9 Cl -0.1609 -0.7734 -3.036 0
M  V30 10 C 0.2843 -0.5768 -0.3995 0
M  V30 11 C 0.929 -0.8347 1.7955 0
M  V30 12 C 1.1003 -1.8052 -0.3171 0
M  V30 13 O 1.0767 -0.6636 2.9862 0
M  V30 14 O 1.4475 -1.8735 1.076 0
M  V30 15 H 2.0202 -1.7363 -0.9042 0
M  V30 16 H 0.5334 -2.7022 -0.581 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 8 10
M  V30 15 1 12 14
M  V30 16 1 12 15
M  V30 17 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
33791

>  <DATABASE_ID>
DB03302

>  <SMILES>
ClC1=C2COC(=O)C2=C(Cl)C(Cl)=C1Cl

$$$$
DB03018
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.5391 2.5439 -1.9267 0
M  V30 2 C -0.4326 1.5425 -0.9786 0
M  V30 3 C 0.2022 0.3367 -1.2843 0
M  V30 4 C -0.8969 1.7409 0.3193 0
M  V30 5 C 0.3521 -0.6808 -0.3243 0
M  V30 6 C -0.7588 0.7427 1.2874 0
M  V30 7 C -0.1397 -0.476 0.9785 0
M  V30 8 C 1.0365 -1.9625 -0.7121 0
M  V30 9 C -0.0055 -1.5274 2.0449 0
M  V30 10 H -0.265 2.3698 -2.8831 0
M  V30 11 H -1.0598 3.3848 -1.7212 0
M  V30 12 H 0.5884 0.1832 -2.2891 0
M  V30 13 H -1.374 2.6777 0.5928 0
M  V30 14 H -1.1381 0.9292 2.2895 0
M  V30 15 H 1.9238 -2.123 -0.0916 0
M  V30 16 H 0.3518 -2.8087 -0.5972 0
M  V30 17 H 1.3649 -1.9438 -1.7567 0
M  V30 18 H -0.4671 -1.2077 2.9853 0
M  V30 19 H -0.5025 -2.4516 1.7338 0
M  V30 20 H 1.0507 -1.7303 2.2474 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 10 1 1 10
M  V30 11 1 1 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7248

>  <DATABASE_ID>
DB03018

>  <SMILES>
CC1=CC=C(N)C=C1C

$$$$
DB03386
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 F -1.8322 -1.354 0.8759 0
M  V30 2 C -1.9282 -0.067 0.5146 0
M  V30 3 C -0.9488 0.5158 -0.3134 0
M  V30 4 C -3.0016 0.6889 0.986 0
M  V30 5 C -1.0943 1.8654 -0.6433 0
M  V30 6 C 0.2456 0.045 -0.9508 0
M  V30 7 C -3.1163 2.0321 0.6384 0
M  V30 8 N -0.0431 2.1997 -1.4641 0
M  V30 9 C -2.1645 2.6458 -0.1837 0
M  V30 10 C 0.7768 1.1176 -1.6429 0
M  V30 11 C 0.819 -1.3453 -0.9039 0
M  V30 12 C 1.2932 -1.7807 0.4798 0 CFG=2
M  V30 13 N 2.0447 -0.6556 1.1849 0 CHG=1
M  V30 14 C 2.2357 -3.0104 0.3805 0
M  V30 15 O 1.9128 -3.9422 -0.3839 0
M  V30 16 O 3.2546 -2.819 1.1268 0 CHG=-1
M  V30 17 H -3.7461 0.2174 1.621 0
M  V30 18 H -3.961 2.6121 1.0054 0
M  V30 19 H 0.09 3.1101 -1.8851 0
M  V30 20 H -2.2641 3.6918 -0.4595 0
M  V30 21 H 1.6524 1.1949 -2.2761 0
M  V30 22 H 1.6511 -1.4069 -1.6187 0
M  V30 23 H 0.0605 -2.0498 -1.2692 0
M  V30 24 H 0.4628 -2.0345 1.1455 0
M  V30 25 H 1.4848 -0.167 1.8806 0
M  V30 26 H 2.8192 -1.1961 1.6429 0
M  V30 27 H 2.4979 -0.0277 0.5198 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 17 1 8 10
M  V30 18 1 4 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 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 13 26
M  V30 28 1 13 27
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>
25272413

>  <DATABASE_ID>
DB03386

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

$$$$
DB03365
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.3482 4.5261 1.2688 0
M  V30 2 C -1.1695 3.2618 0.7651 0
M  V30 3 C -2.1096 5.444 0.4964 0
M  V30 4 C -0.4114 2.3838 1.554 0
M  V30 5 C -1.6788 2.818 -0.4601 0
M  V30 6 O 0.0655 2.887 2.7369 0
M  V30 7 C -0.2003 1.0785 1.1056 0
M  V30 8 C -1.4686 1.5252 -0.9216 0
M  V30 9 C 0.9815 2.0911 3.475 0
M  V30 10 C -0.7355 0.6318 -0.1311 0
M  V30 11 N -1.979 1.1901 -2.109 0
M  V30 12 C -0.5837 -0.6653 -0.6638 0
M  V30 13 C -1.7498 -0.057 -2.5309 0
M  V30 14 N -1.0781 -1.0001 -1.8687 0
M  V30 15 N 0.1001 -1.6482 0.0862 0
M  V30 16 C 0.7991 -2.7945 -0.3334 0
M  V30 17 C 1.2475 -2.9793 -1.6458 0
M  V30 18 C 1.1164 -3.7816 0.6145 0
M  V30 19 C 1.9646 -4.1215 -1.9983 0
M  V30 20 C 1.8347 -4.9272 0.2566 0
M  V30 21 O 2.3717 -4.2428 -3.2953 0
M  V30 22 C 2.2599 -5.1007 -1.0574 0
M  V30 23 H -1.6291 5.6428 -0.4669 0
M  V30 24 H -2.1529 6.3887 1.0469 0
M  V30 25 H -3.1372 5.0904 0.3624 0
M  V30 26 H -2.258 3.4777 -1.0987 0
M  V30 27 H 0.3922 0.3885 1.6956 0
M  V30 28 H 0.4953 1.1887 3.8593 0
M  V30 29 H 1.3181 2.6785 4.3347 0
M  V30 30 H 1.8638 1.8415 2.8765 0
M  V30 31 H -2.15 -0.3301 -3.5011 0
M  V30 32 H -0.1867 -1.664 1.0548 0
M  V30 33 H 1.0513 -2.2338 -2.4104 0
M  V30 34 H 0.7997 -3.6712 1.6485 0
M  V30 35 H 2.0613 -5.6808 1.0061 0
M  V30 36 H 2.8358 -5.089 -3.3973 0
M  V30 37 H 2.8176 -5.9918 -1.3255 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 8 10
M  V30 23 2 13 14
M  V30 24 1 20 22
M  V30 25 1 3 23
M  V30 26 1 3 24
M  V30 27 1 3 25
M  V30 28 1 5 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 9 29
M  V30 32 1 9 30
M  V30 33 1 13 31
M  V30 34 1 15 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 22 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5687

>  <DATABASE_ID>
DB03365

>  <SMILES>
COC1=CC2=NC=NC(NC3=CC(O)=CC=C3)=C2C=C1OC

$$$$
DB02688
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.0466 1.1962 -1.4207 0
M  V30 2 C -0.7935 0.1904 -0.7751 0
M  V30 3 O -1.5134 -0.9339 -0.931 0
M  V30 4 C 0.3154 0.0887 0.2383 0
M  V30 5 N 1.0798 1.2095 0.4349 0
M  V30 6 C 0.5236 -1.0561 0.9032 0
M  V30 7 H -2.1716 -0.6855 -1.6116 0
M  V30 8 H 0.8548 2.0374 -0.1108 0
M  V30 9 H 1.841 1.216 1.0984 0
M  V30 10 H -0.0874 -1.9378 0.7402 0
M  V30 11 H 1.3182 -1.1429 1.6352 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
123991

>  <DATABASE_ID>
DB02688

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

$$$$
DB02685
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 -0.7044 -3.7616 2.1145 0
M  V30 2 C -1.203 -3.3577 1.0442 0
M  V30 3 O -2.1977 -3.7473 0.3467 0 CHG=-1
M  V30 4 C -0.5182 -2.158 0.3396 0 CFG=1
M  V30 5 N -1.1304 -1.9918 -1.0455 0 CHG=1
M  V30 6 C -0.7991 -0.9262 1.2041 0
M  V30 7 C -0.3327 0.3634 0.564 0
M  V30 8 C 1.0328 0.5967 0.3434 0
M  V30 9 C -1.2625 1.3368 0.1756 0
M  V30 10 C 1.4676 1.7697 -0.2867 0
M  V30 11 C -0.8348 2.5127 -0.4388 0
M  V30 12 C 0.5233 2.7286 -0.6689 0
M  V30 13 C 2.933 2.0291 -0.4808 0
M  V30 14 H 0.5499 -2.3375 0.186 0
M  V30 15 H -0.6029 -2.517 -1.7435 0
M  V30 16 H -2.0254 -2.5279 -0.9313 0
M  V30 17 H -1.3186 -1.0301 -1.3276 0
M  V30 18 H -1.872 -0.8588 1.4301 0
M  V30 19 H -0.2996 -1.0244 2.177 0
M  V30 20 H 1.7696 -0.1331 0.6769 0
M  V30 21 H -2.3258 1.1977 0.3636 0
M  V30 22 H -1.559 3.2721 -0.7249 0
M  V30 23 H 0.8427 3.659 -1.1339 0
M  V30 24 H 3.3434 2.5333 0.3994 0
M  V30 25 H 3.1053 2.6569 -1.3612 0
M  V30 26 H 3.477 1.0922 -0.6389 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 12
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6993635

>  <DATABASE_ID>
DB02685

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

$$$$
DB03223
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.2839 3.2057 0.3905 0
M  V30 2 C -4.4476 3.0476 -0.0477 0
M  V30 3 O -5.5078 3.746 0.0481 0 CHG=-1
M  V30 4 C -4.7463 1.7777 -0.9122 0 CFG=1
M  V30 5 N -6.1318 1.9577 -1.5335 0 CHG=1
M  V30 6 C -3.7169 1.5374 -2.0196 0
M  V30 7 C -2.4495 0.9001 -1.5458 0
M  V30 8 N -1.6751 1.4597 -0.5558 0
M  V30 9 C -1.7627 -0.2309 -1.9245 0
M  V30 10 C -0.5872 0.6527 -0.3603 0
M  V30 11 N -0.6164 -0.3824 -1.1791 0
M  V30 12 C 0.4479 0.9675 0.666 0
M  V30 13 C 1.8108 0.345 0.3214 0
M  V30 14 C 2.2237 -0.8033 1.2606 0 CFG=2
M  V30 15 N 3.687 -1.357 0.8921 0 CHG=1
M  V30 16 C 1.2057 -1.9635 1.4392 0
M  V30 17 C 4.7178 -0.2371 0.8924 0
M  V30 18 C 4.1063 -2.3752 1.9686 0
M  V30 19 C 3.6967 -2.0644 -0.4559 0
M  V30 20 O 1.1819 -2.6248 2.4774 0
M  V30 21 N 0.4361 -2.3404 0.3879 0
M  V30 22 H -4.8415 0.9161 -0.2417 0
M  V30 23 H -6.7583 1.1585 -1.4402 0
M  V30 24 H -6.5062 2.738 -0.9292 0
M  V30 25 H -6.1172 2.3644 -2.4712 0
M  V30 26 H -3.4687 2.4845 -2.516 0
M  V30 27 H -4.1536 0.8869 -2.7888 0
M  V30 28 H -1.9157 2.3065 -0.0298 0
M  V30 29 H -2.0299 -0.9444 -2.6945 0
M  V30 30 H 0.0972 0.6493 1.6541 0
M  V30 31 H 0.5671 2.058 0.7114 0
M  V30 32 H 1.8518 0.0349 -0.7272 0
M  V30 33 H 2.5439 1.1537 0.425 0
M  V30 34 H 2.3507 -0.3692 2.2626 0
M  V30 35 H 4.6327 0.312 1.8343 0
M  V30 36 H 5.7144 -0.6795 0.7977 0
M  V30 37 H 4.5352 0.4165 0.0361 0
M  V30 38 H 5.1544 -2.641 1.7983 0
M  V30 39 H 3.4922 -3.2735 1.8731 0
M  V30 40 H 3.9888 -1.9083 2.9504 0
M  V30 41 H 3.4398 -1.3474 -1.2382 0
M  V30 42 H 2.9841 -2.8917 -0.4339 0
M  V30 43 H 4.7061 -2.4506 -0.6297 0
M  V30 44 H 0.2248 -1.7418 -0.4154 0
M  V30 45 H -0.2045 -3.114 0.5253 0
M  V30 END ATOM
M  V30 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 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 10 11
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 6 27
M  V30 28 1 8 28
M  V30 29 1 9 29
M  V30 30 1 12 30
M  V30 31 1 12 31
M  V30 32 1 13 32
M  V30 33 1 13 33
M  V30 34 1 14 34
M  V30 35 1 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 19 43
M  V30 44 1 21 44
M  V30 45 1 21 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
86289080

>  <DATABASE_ID>
DB03223

>  <SMILES>
C[N+](C)(C)[C@@H](CCC1=NC(C[C@H](N)C(O)=O)=CN1)C(N)=O

$$$$
DB02970
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 -1.1575 1.5436 -1.2347 0
M  V30 2 C -1.1247 0.1831 -0.9667 0
M  V30 3 C -4.0E-4 -0.4437 -0.3979 0
M  V30 4 C -2.2194 -0.6061 -1.346 0
M  V30 5 C -0.0243 -1.8342 -0.177 0
M  V30 6 C 1.2358 0.3243 0.0154 0
M  V30 7 C -2.2286 -1.9851 -1.1299 0
M  V30 8 C -1.1313 -2.5993 -0.5395 0
M  V30 9 C 1.0857 0.9392 1.4082 0
M  V30 10 C 2.3348 1.7057 1.8136 0
M  V30 11 H -0.4382 2.155 -0.8781 0
M  V30 12 H -2.0084 1.9676 -1.5773 0
M  V30 13 H -3.0851 -0.1455 -1.8148 0
M  V30 14 H 0.8303 -2.3295 0.2788 0
M  V30 15 H 1.4622 1.0973 -0.7288 0
M  V30 16 H 2.1039 -0.3479 0.0018 0
M  V30 17 H -3.0919 -2.575 -1.4249 0
M  V30 18 H -1.1329 -3.6719 -0.3665 0
M  V30 19 H 0.2251 1.6181 1.437 0
M  V30 20 H 0.8915 0.1524 2.1474 0
M  V30 21 H 2.2086 2.1353 2.8124 0
M  V30 22 H 3.2093 1.0476 1.8351 0
M  V30 23 H 2.5366 2.5239 1.1149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 7 8
M  V30 11 1 1 11
M  V30 12 1 1 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 6 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
15759

>  <DATABASE_ID>
DB02970

>  <SMILES>
CCCC1=CC=CC=C1N

$$$$
DB02756
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 -1.7691 0.8038 2.8155 0
M  V30 2 C -0.867 0.6735 1.9903 0
M  V30 3 N -1.0016 -0.057 0.8402 0
M  V30 4 C 0.5354 1.2243 2.2396 0
M  V30 5 C -0.0197 -0.1321 -0.1308 0
M  V30 6 C -2.1571 -0.8441 0.4108 0
M  V30 7 C 1.2899 1.637 0.9694 0
M  V30 8 C 1.1309 0.626 -0.1231 0
M  V30 9 C -0.3646 -1.0238 -1.1328 0
M  V30 10 C -1.6938 -1.647 -0.8301 0
M  V30 11 C 2.0015 0.4537 -1.1968 0
M  V30 12 C 0.5003 -1.2159 -2.1915 0
M  V30 13 C 1.6906 -0.4705 -2.2172 0
M  V30 14 H 1.0938 0.4352 2.7593 0
M  V30 15 H 0.4631 2.0821 2.9173 0
M  V30 16 H -2.9681 -0.1498 0.1614 0
M  V30 17 H -2.4979 -1.4898 1.2269 0
M  V30 18 H 0.8982 2.5957 0.6077 0
M  V30 19 H 2.3502 1.7772 1.2083 0
M  V30 20 H -2.4005 -1.5388 -1.6577 0
M  V30 21 H -1.5697 -2.706 -0.5824 0
M  V30 22 H 2.9182 1.0346 -1.2626 0
M  V30 23 H 0.2695 -1.9149 -2.9887 0
M  V30 24 H 2.3824 -0.5979 -3.0477 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 7 8
M  V30 14 1 9 10
M  V30 15 1 12 13
M  V30 16 1 4 14
M  V30 17 1 4 15
M  V30 18 1 6 16
M  V30 19 1 6 17
M  V30 20 1 7 18
M  V30 21 1 7 19
M  V30 22 1 10 20
M  V30 23 1 10 21
M  V30 24 1 11 22
M  V30 25 1 12 23
M  V30 26 1 13 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
91665

>  <DATABASE_ID>
DB02756

>  <SMILES>
O=C1CCC2=CC=CC3=C2N1CC3

$$$$
DB03177
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.6562 -1.5773 1.7351 0
M  V30 2 C -0.8891 -0.5972 1.1524 0
M  V30 3 C -1.6988 -2.5498 0.854 0
M  V30 4 C -0.4593 -0.988 -0.1106 0
M  V30 5 C -0.5107 0.6586 1.6446 0
M  V30 6 N -0.9913 -2.2416 -0.2735 0
M  V30 7 C 0.3386 -0.1878 -0.9326 0
M  V30 8 C 0.289 1.4833 0.841 0
M  V30 9 C 0.7014 1.0768 -0.4373 0
M  V30 10 C 1.5853 1.9739 -1.2572 0
M  V30 11 H -2.2192 -3.4905 0.974 0
M  V30 12 H -0.8329 0.9757 2.63 0
M  V30 13 H -0.8808 -2.8323 -1.0841 0
M  V30 14 H 0.6625 -0.5272 -1.9109 0
M  V30 15 H 0.5881 2.4557 1.2277 0
M  V30 16 H 1.3605 3.0277 -1.0615 0
M  V30 17 H 1.4306 1.8028 -2.3277 0
M  V30 18 H 2.6358 1.784 -1.0165 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 4 6
M  V30 11 1 8 9
M  V30 12 1 3 11
M  V30 13 1 5 12
M  V30 14 1 6 13
M  V30 15 1 7 14
M  V30 16 1 8 15
M  V30 17 1 10 16
M  V30 18 1 10 17
M  V30 19 1 10 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
11979

>  <DATABASE_ID>
DB03177

>  <SMILES>
CC1=CC2=C(C=C1)N=CN2

$$$$
DB02556
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 -3.7677 0.5487 -0.784 0
M  V30 2 C -3.0038 -0.3151 -1.3295 0
M  V30 3 O -3.0894 -0.9842 -2.3793 0 CHG=-1
M  V30 4 C -1.7574 -0.5383 -0.4339 0 CFG=2
M  V30 5 N -1.9723 0.1856 0.8893 0 CHG=1
M  V30 6 C -0.5663 0.0586 -1.1875 0
M  V30 7 C 0.7083 0.0619 -0.3718 0
M  V30 8 C 1.2925 1.2736 0.0243 0
M  V30 9 C 1.316 -1.1431 0.0064 0
M  V30 10 C 2.4502 1.2775 0.8032 0
M  V30 11 C 2.4736 -1.1354 0.7853 0
M  V30 12 C 3.0375 0.0737 1.1871 0
M  V30 13 H -1.6217 -1.596 -0.1892 0
M  V30 14 H -2.3971 -0.4335 1.5805 0
M  V30 15 H -2.7383 0.8535 0.6263 0
M  V30 16 H -1.1622 0.6897 1.2488 0
M  V30 17 H -0.7986 1.082 -1.5127 0
M  V30 18 H -0.3795 -0.5072 -2.1097 0
M  V30 19 H 0.8612 2.2254 -0.2813 0
M  V30 20 H 0.9033 -2.098 -0.3143 0
M  V30 21 H 2.9041 2.2204 1.0995 0
M  V30 22 H 2.9448 -2.0738 1.0682 0
M  V30 23 H 3.9459 0.0778 1.7847 0
M  V30 END ATOM
M  V30 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 4 13
M  V30 14 1 5 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>
6919011

>  <DATABASE_ID>
DB02556

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

$$$$
DB03066
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8259 -1.0648 -0.5322 0
M  V30 2 C 0.9668 -0.5943 0.1998 0
M  V30 3 O 1.2372 -0.3291 1.4912 0
M  V30 4 C -0.4821 -0.3308 -0.2033 0 CFG=2
M  V30 5 O -0.6538 -0.4704 -1.6145 0
M  V30 6 C -0.9334 1.0662 0.1851 0
M  V30 7 H 2.1833 -0.5651 1.5945 0
M  V30 8 H -1.1083 -1.0878 0.2797 0
M  V30 9 H -0.0154 -1.1493 -1.9078 0
M  V30 10 H -0.296 1.8251 -0.2825 0
M  V30 11 H -0.9004 1.2158 1.2686 0
M  V30 12 H -1.9559 1.2515 -0.161 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
61503

>  <DATABASE_ID>
DB03066

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

$$$$
DB03243
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 F 0.7753 3.6483 -1.1632 0
M  V30 2 C 0.5127 2.4372 -0.6587 0
M  V30 3 C 1.5615 1.5764 -0.3617 0
M  V30 4 C -0.8052 2.0566 -0.4406 0
M  V30 5 C 1.2907 0.3105 0.162 0
M  V30 6 C -1.0829 0.7921 0.0829 0
M  V30 7 C -0.0358 -0.0926 0.3938 0
M  V30 8 C -0.3323 -1.4678 0.916 0
M  V30 9 N -0.4908 -2.431 -0.1946 0 CHG=1
M  V30 10 H 2.5833 1.9038 -0.5367 0
M  V30 11 H -1.6054 2.7538 -0.6764 0
M  V30 12 H 2.1313 -0.3414 0.3959 0
M  V30 13 H -2.1242 0.522 0.254 0
M  V30 14 H -1.2616 -1.4869 1.495 0
M  V30 15 H 0.4768 -1.8397 1.553 0
M  V30 16 H -0.6942 -3.3766 0.1486 0
M  V30 17 H 0.3633 -2.4719 -0.764 0
M  V30 18 H -1.2552 -2.1435 -0.818 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 7
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 5 12
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448749

>  <DATABASE_ID>
DB03243

>  <SMILES>
[NH3+]CC1=CC=C(F)C=C1

$$$$
DB02870
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 N 0.3088 0.6177 1.313 0
M  V30 2 C -0.2993 -0.4336 0.6557 0
M  V30 3 C 0.4895 1.9545 0.7929 0
M  V30 4 C -0.8417 -0.339 -0.63 0
M  V30 5 C -0.4062 -1.6692 1.3111 0
M  V30 6 C 1.7124 1.9775 -0.0714 0
M  V30 7 C -1.4595 -1.4353 -1.2434 0
M  V30 8 C -1.0223 -2.7694 0.7059 0
M  V30 9 C 1.7521 2.4429 -1.3275 0
M  V30 10 C -1.5498 -2.6517 -0.5749 0
M  V30 11 H 0.7148 0.4291 2.2202 0
M  V30 12 H -0.4061 2.3184 0.2774 0
M  V30 13 H 0.6582 2.6332 1.637 0
M  V30 14 H -0.7896 0.5904 -1.1875 0
M  V30 15 H -0.0048 -1.7876 2.3144 0
M  V30 16 H 2.6235 1.5799 0.3687 0
M  V30 17 H -1.868 -1.333 -2.2451 0
M  V30 18 H -1.0882 -3.7139 1.2385 0
M  V30 19 H 0.8701 2.8444 -1.8161 0
M  V30 20 H 2.676 2.4197 -1.8969 0
M  V30 21 H -2.0288 -3.5028 -1.0501 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 2 7 10
M  V30 10 1 8 10
M  V30 11 1 1 11
M  V30 12 1 3 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 7 17
M  V30 18 1 8 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
68525

>  <DATABASE_ID>
DB02870

>  <SMILES>
C=CCNC1=CC=CC=C1

$$$$
DB02962
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 1.2661 1.662 -0.5537 0
M  V30 2 C 0.3799 0.6126 -0.5921 0
M  V30 3 C 1.67 1.7255 0.6939 0
M  V30 4 C 0.2464 0.029 0.6637 0
M  V30 5 C -0.3543 0.0955 -1.6688 0
M  V30 6 N 1.0835 0.7622 1.4653 0
M  V30 7 C -0.5899 -1.0596 0.9189 0
M  V30 8 C -1.2015 -0.9966 -1.4414 0
M  V30 9 C -1.3148 -1.5618 -0.1684 0
M  V30 10 H 2.3777 2.4388 1.0946 0
M  V30 11 H -0.2608 0.5398 -2.6531 0
M  V30 12 H 1.2392 0.6162 2.4516 0
M  V30 13 H -0.6791 -1.4994 1.9059 0
M  V30 14 H -1.7765 -1.4071 -2.2679 0
M  V30 15 H -1.9803 -2.4099 -0.0193 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 4 6
M  V30 10 1 8 9
M  V30 11 1 3 10
M  V30 12 1 5 11
M  V30 13 1 6 12
M  V30 14 1 7 13
M  V30 15 1 8 14
M  V30 16 1 9 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5798

>  <DATABASE_ID>
DB02962

>  <SMILES>
N1C=NC2=CC=CC=C12

$$$$
DB02880
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -2.1021 5.3428 3.2355 0
M  V30 2 C -1.1154 4.1214 2.1837 0
M  V30 3 C -1.2824 4.1058 0.8019 0
M  V30 4 C -0.2301 3.2386 2.7965 0
M  V30 5 C -0.5529 3.2014 0.0263 0
M  V30 6 C 0.4987 2.334 2.0195 0
M  V30 7 C 0.3563 2.3109 0.6221 0
M  V30 8 C 1.109 1.3204 -0.2508 0 CFG=2
M  V30 9 N 0.4478 0.0265 -0.1802 0
M  V30 10 C 2.5929 1.2035 0.1097 0
M  V30 11 C 0.5611 -0.9026 -1.1882 0
M  V30 12 O 1.2581 -0.7337 -2.1859 0
M  V30 13 C -0.1696 -2.1902 -1.0301 0
M  V30 14 C 0.2413 -3.3128 -1.7716 0
M  V30 15 C -1.2729 -2.3111 -0.1764 0
M  V30 16 O 1.2835 -3.283 -2.6604 0
M  V30 17 C -0.4081 -4.5401 -1.635 0
M  V30 18 C -1.9156 -3.5404 -0.0539 0
M  V30 19 C -1.4915 -4.6552 -0.7676 0
M  V30 20 F -2.9681 -3.6473 0.7673 0
M  V30 21 H -1.9763 4.7888 0.3187 0
M  V30 22 H -0.1006 3.2447 3.8758 0
M  V30 23 H -0.7005 3.1952 -1.0524 0
M  V30 24 H 1.1769 1.6478 2.5215 0
M  V30 25 H 1.061 1.6632 -1.2927 0
M  V30 26 H -0.0542 -0.1862 0.669 0
M  V30 27 H 2.7424 0.7432 1.0924 0
M  V30 28 H 3.075 2.1871 0.1161 0
M  V30 29 H 3.1208 0.5763 -0.6168 0
M  V30 30 H -1.6713 -1.4729 0.383 0
M  V30 31 H 1.5607 -2.345 -2.7717 0
M  V30 32 H -0.0715 -5.3987 -2.2102 0
M  V30 33 H -2.0116 -5.601 -0.6525 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 6 7
M  V30 21 1 18 19
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 9 26
M  V30 28 1 10 27
M  V30 29 1 10 28
M  V30 30 1 10 29
M  V30 31 1 15 30
M  V30 32 1 16 31
M  V30 33 1 17 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5496910

>  <DATABASE_ID>
DB02880

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

$$$$
DB03214
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.4487 1.2238 0.4587 0
M  V30 2 C -1.8936 0.2503 -0.0942 0
M  V30 3 O -2.2697 -0.5442 -1.0236 0 CHG=-1
M  V30 4 C -0.4613 -0.1728 0.393 0 CFG=1
M  V30 5 N 0.0566 -1.2265 -0.5572 0 CHG=1
M  V30 6 C 0.485 0.9828 0.5479 0
M  V30 7 C 1.8031 1.0086 0.2964 0
M  V30 8 H -0.5931 -0.6778 1.357 0
M  V30 9 H 0.543 -2.0002 -0.1151 0
M  V30 10 H -0.8444 -1.549 -0.9893 0
M  V30 11 H 0.5566 -0.7928 -1.3333 0
M  V30 12 H 0.0173 1.9024 0.9108 0
M  V30 13 H 2.3667 0.1487 -0.0452 0
M  V30 14 H 2.3641 1.9278 0.4557 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753810

>  <DATABASE_ID>
DB03214

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

$$$$
DB02728
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 0.1599 -2.8015 -1.8403 0
M  V30 2 C -0.2568 -1.9947 -1.018 0
M  V30 3 O -1.0661 -2.4134 0.0375 0
M  V30 4 C 0.0884 -0.5601 -1.0573 0
M  V30 5 C -1.4744 -1.5324 1.0559 0
M  V30 6 C 0.8469 -0.0233 -2.2042 0
M  V30 7 C -0.3102 0.2893 -0.0959 0
M  V30 8 C -1.1057 -0.1904 1.0213 0
M  V30 9 C -2.2477 -2.0593 2.088 0
M  V30 10 O 0.6163 -0.2921 -3.3718 0
M  V30 11 O 1.8192 0.8214 -1.7647 0
M  V30 12 C -1.5248 0.6516 2.0532 0
M  V30 13 C -2.6552 -1.2075 3.107 0
M  V30 14 C 2.6232 1.3808 -2.8109 0
M  V30 15 C -2.3004 0.1394 3.0978 0
M  V30 16 O -3.4126 -1.6543 4.1482 0
M  V30 17 C 3.6612 2.2855 -2.1762 0
M  V30 18 H -0.072 1.3483 -0.1322 0
M  V30 19 H -2.5144 -3.1103 2.081 0
M  V30 20 H -1.2588 1.7057 2.06 0
M  V30 21 H 1.9916 1.963 -3.4911 0
M  V30 22 H 3.1212 0.5773 -3.3647 0
M  V30 23 H -2.6293 0.7904 3.9041 0
M  V30 24 H -3.5873 -2.6027 4.0276 0
M  V30 25 H 4.3018 2.7387 -2.9377 0
M  V30 26 H 3.178 3.0819 -1.6006 0
M  V30 27 H 4.2872 1.7222 -1.4766 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 7 8
M  V30 18 1 13 15
M  V30 19 1 7 18
M  V30 20 1 9 19
M  V30 21 1 12 20
M  V30 22 1 14 21
M  V30 23 1 14 22
M  V30 24 1 15 23
M  V30 25 1 16 24
M  V30 26 1 17 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>
5289613

>  <DATABASE_ID>
DB02728

>  <SMILES>
CCOC(=O)C1=CC2=CC=C(O)C=C2OC1=O

$$$$
DB03383
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 Cl -3.8692 6.1314 -2.9815 0
M  V30 2 C -2.9452 4.6771 -2.9757 0
M  V30 3 C -2.448 4.1874 -1.7638 0
M  V30 4 C -2.7071 4.0118 -4.1762 0
M  V30 5 C -1.6937 2.9985 -1.7705 0
M  V30 6 C -1.9607 2.8294 -4.2026 0
M  V30 7 C -1.4694 2.3505 -2.9828 0
M  V30 8 C -1.0495 2.2306 -0.7595 0
M  V30 9 N -0.7194 1.2334 -2.7058 0
M  V30 10 C -0.4469 1.1367 -1.3576 0
M  V30 11 C 0.3344 0.0398 -0.8344 0
M  V30 12 O 0.7349 -0.8724 -1.5505 0
M  V30 13 N 0.5842 0.0872 0.5121 0
M  V30 14 C 1.4092 -0.9085 1.1969 0 CFG=2
M  V30 15 C 0.6227 -1.3403 2.4514 0
M  V30 16 C 2.7673 -0.3067 1.6107 0
M  V30 17 O 0.8234 -0.7714 3.5297 0
M  V30 18 N -0.3782 -2.2978 2.3185 0
M  V30 19 C 3.6644 0.011 0.4344 0
M  V30 20 C -0.8082 -2.932 1.0698 0
M  V30 21 C -1.1728 -2.6655 3.4892 0
M  V30 22 C 4.3928 -1.0079 -0.1984 0
M  V30 23 C 3.7584 1.3243 -0.0525 0
M  V30 24 C -2.2664 -2.5927 0.7828 0
M  V30 25 C -2.6406 -2.3203 3.2627 0
M  V30 26 C 5.2018 -0.7167 -1.2974 0
M  V30 27 C 4.5676 1.6122 -1.1519 0
M  V30 28 C -3.1535 -2.96 1.9723 0
M  V30 29 C 5.2813 0.5895 -1.7638 0
M  V30 30 O -4.4806 -2.5191 1.7049 0
M  V30 31 F 6.0575 0.8669 -2.8198 0
M  V30 32 H -2.6392 4.7126 -0.8334 0
M  V30 33 H -3.1031 4.4099 -5.1075 0
M  V30 34 H -1.774 2.3085 -5.1363 0
M  V30 35 H -1.0421 2.4712 0.295 0
M  V30 36 H -0.3952 0.5603 -3.3885 0
M  V30 37 H 0.2017 0.8379 1.0689 0
M  V30 38 H 1.5957 -1.7743 0.5561 0
M  V30 39 H 3.2985 -1.0044 2.2719 0
M  V30 40 H 2.6186 0.6051 2.2052 0
M  V30 41 H -0.1956 -2.6418 0.2193 0
M  V30 42 H -0.6868 -4.0144 1.1965 0
M  V30 43 H -1.0525 -3.7446 3.6429 0
M  V30 44 H -0.8129 -2.1683 4.395 0
M  V30 45 H 4.331 -2.0338 0.1568 0
M  V30 46 H 3.1974 2.1289 0.4176 0
M  V30 47 H -2.3676 -1.521 0.5664 0
M  V30 48 H -2.6103 -3.1168 -0.1164 0
M  V30 49 H -2.7671 -1.2311 3.207 0
M  V30 50 H -3.2462 -2.6531 4.1136 0
M  V30 51 H 5.7657 -1.4992 -1.7941 0
M  V30 52 H 4.6433 2.6244 -1.5354 0
M  V30 53 H -3.1815 -4.0506 2.083 0
M  V30 54 H -5.0327 -2.7478 2.4724 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 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 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 6 7
M  V30 32 1 9 10
M  V30 33 1 25 28
M  V30 34 1 27 29
M  V30 35 1 3 32
M  V30 36 1 4 33
M  V30 37 1 6 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 13 37
M  V30 41 1 14 38
M  V30 42 1 16 39
M  V30 43 1 16 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 23 46
M  V30 50 1 24 47
M  V30 51 1 24 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 26 51
M  V30 55 1 27 52
M  V30 56 1 28 53
M  V30 57 1 30 54
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>
444746

>  <DATABASE_ID>
DB03383

>  <SMILES>
OC1CCN(CC1)C(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

$$$$
DB03215
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2848 2.6003 -1.6541 0
M  V30 2 C -2.1226 1.4473 -1.2851 0
M  V30 3 O -2.9755 0.4827 -1.6992 0
M  V30 4 C -1.0734 0.9363 -0.3 0 CFG=1
M  V30 5 N -0.4583 -0.32 -0.7802 0
M  V30 6 C 0.1026 1.8907 -0.1029 0
M  V30 7 C 0.8892 -0.3931 -0.2114 0 CFG=1
M  V30 8 C 1.3499 1.0523 -0.3583 0
M  V30 9 C 0.9355 -0.8762 1.2397 0
M  V30 10 C 0.6708 -2.3506 1.3127 0
M  V30 11 O -0.4202 -2.8884 1.2173 0
M  V30 12 O 1.789 -3.0801 1.478 0
M  V30 13 H -3.5666 0.9464 -2.3265 0
M  V30 14 H -1.5801 0.77 0.6586 0
M  V30 15 H -1.0451 -1.1186 -0.5273 0
M  V30 16 H 0.1116 2.2562 0.931 0
M  V30 17 H 0.0886 2.764 -0.7626 0
M  V30 18 H 1.5116 -1.0483 -0.8319 0
M  V30 19 H 1.6961 1.2293 -1.385 0
M  V30 20 H 2.1693 1.3197 0.3162 0
M  V30 21 H 0.2131 -0.3657 1.8865 0
M  V30 22 H 1.9225 -0.6772 1.6754 0
M  V30 23 H 1.4725 -4.0082 1.4904 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 7 8
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 8 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 12 23
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>
447989

>  <DATABASE_ID>
DB03215

>  <SMILES>
[H][C@@]1(CC(O)=O)CC[C@]([H])(N1)C(O)=O

$$$$
DB03004
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 S 4.2273 5.1232 -1.9493 0 CFG=2
M  V30 2 O 4.5027 5.7492 -3.284 0
M  V30 3 C 2.8019 3.9994 -2.1599 0
M  V30 4 C 3.379 6.3677 -0.9446 0
M  V30 5 C 2.5827 3.1147 -0.9348 0 CFG=1
M  V30 6 N 1.2563 2.5301 -0.9023 0
M  V30 7 C 3.6279 1.9989 -0.9128 0
M  V30 8 C 0.5293 1.9373 -1.8716 0
M  V30 9 C 0.3884 2.1584 0.2074 0 CFG=1
M  V30 10 O 3.5602 0.9076 -1.4545 0
M  V30 11 O 4.7308 2.3409 -0.2127 0
M  V30 12 O 0.7113 1.8422 -3.0609 0
M  V30 13 C -0.5279 1.4504 -0.8421 0 CFG=2
M  V30 14 S 1.2552 1.0766 1.386 0
M  V30 15 N -0.7053 -0.0265 -0.7824 0
M  V30 16 C -1.4911 -0.6151 0.18 0
M  V30 17 O -2.0442 0.0363 1.0601 0
M  V30 18 C -1.5736 -2.1227 0.0531 0
M  V30 19 C -2.4745 -2.7423 1.1203 0
M  V30 20 C -2.5313 -4.2663 0.9835 0
M  V30 21 C -3.5155 -4.9327 1.9562 0 CFG=2
M  V30 22 N -3.0964 -4.8064 3.365 0
M  V30 23 C -3.6325 -6.4168 1.5913 0
M  V30 24 O -2.9494 -7.3323 2.0253 0
M  V30 25 O -4.5723 -6.6529 0.6528 0
M  V30 26 H 1.92 4.6089 -2.3842 0
M  V30 27 H 3.0166 3.3922 -3.0465 0
M  V30 28 H 3.0827 5.9379 0.0138 0
M  V30 29 H 4.0707 7.1942 -0.7648 0
M  V30 30 H 2.5016 6.7433 -1.4762 0
M  V30 31 H 2.6719 3.6858 -0.0042 0
M  V30 32 H -0.0755 3.0329 0.6761 0
M  V30 33 H 5.3091 1.5501 -0.2801 0
M  V30 34 H -1.4949 1.949 -0.9865 0
M  V30 35 H 0.1648 0.6583 2.0517 0
M  V30 36 H -0.2315 -0.6131 -1.463 0
M  V30 37 H -0.5583 -2.5279 0.1356 0
M  V30 38 H -1.9536 -2.3624 -0.9468 0
M  V30 39 H -3.4857 -2.3258 1.0336 0
M  V30 40 H -2.0999 -2.4633 2.1117 0
M  V30 41 H -2.8216 -4.5184 -0.045 0
M  V30 42 H -1.5257 -4.6851 1.1233 0
M  V30 43 H -4.5104 -4.4819 1.8656 0
M  V30 44 H -2.257 -5.3707 3.5114 0
M  V30 45 H -2.8499 -3.8442 3.582 0
M  V30 46 H -4.5424 -7.6258 0.5364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 13
M  V30 26 1 3 26
M  V30 27 1 3 27
M  V30 28 1 4 28
M  V30 29 1 4 29
M  V30 30 1 4 30
M  V30 31 1 5 31
M  V30 32 1 9 32
M  V30 33 1 11 33
M  V30 34 1 13 34
M  V30 35 1 14 35
M  V30 36 1 15 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 20 41
M  V30 42 1 20 42
M  V30 43 1 21 43
M  V30 44 1 22 44
M  V30 45 1 22 45
M  V30 46 1 25 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 5 9 13 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9600398

>  <DATABASE_ID>
DB03004

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

$$$$
DB03162
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.4304 -2.104 -0.1682 0
M  V30 2 N 1.0767 -0.8385 0.8892 0
M  V30 3 N 0.3165 -1.6899 -1.3516 0
M  V30 4 C 0.1292 -0.1177 0.3482 0
M  V30 5 C -0.3761 -0.5677 -1.0042 0
M  V30 6 C -0.4093 1.0855 1.0616 0
M  V30 7 O -1.2414 0.0063 -1.6322 0
M  V30 8 O -1.3833 1.0699 1.7854 0
M  V30 9 O 0.3195 2.18 0.8192 0
M  V30 10 H 0.1678 -2.189 -2.2172 0
M  V30 11 H -0.1084 2.8859 1.3477 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 3 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 4 5
M  V30 10 1 3 10
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448652

>  <DATABASE_ID>
DB03162

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

$$$$
DB03087
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.4062 1.0421 0.3205 0
M  V30 2 C -0.9155 0.4757 -0.3317 0
M  V30 3 C -3.0682 1.0863 -1.2584 0
M  V30 4 N -0.8965 0.3235 -1.6407 0
M  V30 5 C 0.2556 0.1873 0.5783 0 CFG=1
M  V30 6 C -2.1229 0.6714 -2.1698 0
M  V30 7 C 0.6112 -1.3103 0.5082 0
M  V30 8 C 1.4366 1.0863 0.2009 0
M  V30 9 C 1.6729 -1.7289 1.5157 0
M  V30 10 H -4.0849 1.4033 -1.4395 0
M  V30 11 H -0.0228 0.4246 1.6139 0
M  V30 12 H -2.2757 0.6031 -3.2399 0
M  V30 13 H 0.9517 -1.5751 -0.5009 0
M  V30 14 H -0.2915 -1.9062 0.6959 0
M  V30 15 H 1.1381 2.1411 0.1928 0
M  V30 16 H 1.8231 0.8441 -0.7954 0
M  V30 17 H 2.2579 0.9854 0.9171 0
M  V30 18 H 1.8119 -2.8144 1.4843 0
M  V30 19 H 1.3787 -1.455 2.5339 0
M  V30 20 H 2.6396 -1.2663 1.2966 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 4 6
M  V30 10 1 3 10
M  V30 11 1 5 11
M  V30 12 1 6 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 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289510

>  <DATABASE_ID>
DB03087

>  <SMILES>
CC[C@@H](C)C1=NC=CS1

$$$$
DB02621
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.0065 3.6944 5.8677 0
M  V30 2 C 2.2985 4.1419 4.201 0
M  V30 3 C 1.4683 2.013 5.4364 0
M  V30 4 O 2.5075 5.2772 3.815 0
M  V30 5 N 2.2607 3.0287 3.4169 0
M  V30 6 C 2.1438 1.7528 4.0931 0 CFG=2
M  V30 7 C 1.446 0.6516 3.2415 0 CFG=1
M  V30 8 O 2.2263 0.4682 2.0546 0
M  V30 9 O 1.4664 -0.5673 3.9804 0
M  V30 10 C -0.0202 1.0124 2.9024 0
M  V30 11 C 1.7866 -0.5763 1.1609 0 CFG=2
M  V30 12 C -0.3881 0.5713 1.4876 0 CFG=1
M  V30 13 C 2.3061 -0.1746 -0.239 0
M  V30 14 C 0.2707 -0.7731 1.2205 0
M  V30 15 O -1.8145 0.4649 1.3405 0
M  V30 16 C 1.8971 -1.1306 -1.3649 0
M  V30 17 C -2.2142 0.4826 0.0398 0
M  V30 18 C 2.4592 -0.7834 -2.7622 0 CFG=1
M  V30 19 O -1.5054 0.7034 -0.9292 0
M  V30 20 C -3.6448 0.1336 -0.0438 0
M  V30 21 C 1.9058 -1.7021 -3.8417 0
M  V30 22 C 2.3197 0.6892 -3.1559 0
M  V30 23 C -4.1145 -0.7852 -0.914 0
M  V30 24 C 0.6334 -1.9308 -4.2177 0
M  V30 25 C -3.2258 -1.6545 -1.7871 0
M  V30 26 C -5.5895 -1.0553 -1.0262 0
M  V30 27 C -0.546 -1.2849 -3.6923 0
M  V30 28 C -2.9798 -1.0835 -3.191 0
M  V30 29 C -1.7951 -1.7544 -3.8414 0
M  V30 30 H 1.7688 1.2896 6.1994 0
M  V30 31 H 0.377 2.0212 5.3673 0
M  V30 32 H 2.5109 3.1113 2.4385 0
M  V30 33 H 3.1791 1.4315 4.2801 0
M  V30 34 H 2.4068 -0.7782 4.1166 0
M  V30 35 H -0.7062 0.5659 3.634 0
M  V30 36 H -0.1951 2.094 2.9563 0
M  V30 37 H 2.2833 -1.507 1.4605 0
M  V30 38 H -0.0114 1.3377 0.7964 0
M  V30 39 H 3.4007 -0.1016 -0.1985 0
M  V30 40 H 1.9537 0.8395 -0.4632 0
M  V30 41 H -0.1383 -1.2761 0.3432 0
M  V30 42 H 0.0183 -1.4575 2.0424 0
M  V30 43 H 2.2107 -2.149 -1.1 0
M  V30 44 H 0.8092 -1.1516 -1.4206 0
M  V30 45 H 3.539 -0.9858 -2.7185 0
M  V30 46 H -4.2967 0.687 0.6216 0
M  V30 47 H 2.6724 -2.2783 -4.3615 0
M  V30 48 H 2.9706 1.3181 -2.5389 0
M  V30 49 H 1.2962 1.0554 -3.0344 0
M  V30 50 H 2.6153 0.8495 -4.199 0
M  V30 51 H 0.4602 -2.6791 -4.9906 0
M  V30 52 H -2.2705 -1.825 -1.2729 0
M  V30 53 H -3.6706 -2.6552 -1.8735 0
M  V30 54 H -5.9285 -0.8875 -2.0535 0
M  V30 55 H -6.1792 -0.4045 -0.3716 0
M  V30 56 H -5.8095 -2.0919 -0.7508 0
M  V30 57 H -0.4075 -0.3792 -3.1073 0
M  V30 58 H -2.8144 0.0 -3.1476 0
M  V30 59 H -3.8657 -1.2297 -3.8205 0
M  V30 60 H -1.984 -2.6703 -4.3944 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 5 6
M  V30 30 1 12 14
M  V30 31 1 28 29
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 9 34
M  V30 37 1 10 35
M  V30 38 1 10 36
M  V30 39 1 11 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 16 43
M  V30 46 1 16 44
M  V30 47 1 18 45
M  V30 48 1 20 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 22 49
M  V30 52 1 22 50
M  V30 53 1 24 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 28 59
M  V30 62 1 29 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 11 12 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445420

>  <DATABASE_ID>
DB02621

>  <SMILES>
[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1

$$$$
DB02721
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -1.0872 2.4265 -1.1709 0
M  V30 2 C -0.2877 0.7737 -0.2785 0
M  V30 3 C 0.4026 0.7138 0.9387 0
M  V30 4 C -0.3159 -0.5119 -0.749 0
M  V30 5 N 0.7923 -0.5322 1.2298 0
M  V30 6 N 0.3427 -1.2561 0.1879 0
M  V30 7 H 0.6422 1.5124 1.629 0
M  V30 8 H -0.7309 -0.9615 -1.6391 0
M  V30 9 H 0.5225 -2.255 0.1838 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 5 6
M  V30 7 1 3 7
M  V30 8 1 4 8
M  V30 9 1 6 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
77022

>  <DATABASE_ID>
DB02721

>  <SMILES>
IC1=CNN=C1

$$$$
DB02765
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 1.6501 0.6283 2.5152 0
M  V30 2 C 1.2401 1.4327 1.4062 0 CFG=1
M  V30 3 C -0.2605 1.238 1.1773 0
M  V30 4 C 1.5594 2.8861 1.7296 0
M  V30 5 N -0.5483 -0.0401 0.5565 0
M  V30 6 C -0.579 -0.2885 -0.7867 0
M  V30 7 C -0.8456 -1.2079 1.2056 0
M  V30 8 N -0.3334 0.5719 -1.7887 0
M  V30 9 C -0.9164 -1.6285 -0.8901 0
M  V30 10 N -1.0845 -2.1909 0.3613 0
M  V30 11 C -0.4642 -0.0415 -2.9832 0
M  V30 12 C -1.0204 -2.1522 -2.1898 0
M  V30 13 N -0.7871 -1.3287 -3.2382 0
M  V30 14 N -1.3472 -3.4637 -2.4475 0
M  V30 15 H 2.6205 0.6867 2.5762 0
M  V30 16 H 1.8142 1.1153 0.528 0
M  V30 17 H -0.668 2.0143 0.5196 0
M  V30 18 H -0.814 1.2687 2.1235 0
M  V30 19 H 2.6306 3.0095 1.9223 0
M  V30 20 H 1.0374 3.2096 2.6371 0
M  V30 21 H 1.2762 3.5484 0.9058 0
M  V30 22 H -0.8688 -1.2834 2.2859 0
M  V30 23 H -0.2868 0.5794 -3.8568 0
M  V30 24 H -1.5221 -4.0856 -1.6712 0
M  V30 25 H -1.4023 -3.7639 -3.4067 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 15 1 12 13
M  V30 16 1 1 15
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 7 22
M  V30 24 1 11 23
M  V30 25 1 14 24
M  V30 26 1 14 25
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>
445211

>  <DATABASE_ID>
DB02765

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

$$$$
DB03000
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 -1.4928 1.4928 2.2792 0
M  V30 2 C -0.5654 1.9324 1.2834 0 CFG=2
M  V30 3 C 0.6464 0.9978 1.2842 0
M  V30 4 C -0.1543 3.3608 1.6146 0
M  V30 5 N 0.3432 -0.2761 0.6621 0
M  V30 6 C 0.4542 -0.5632 -0.6691 0
M  V30 7 C -0.095 -1.4055 1.2992 0
M  V30 8 N 0.8365 0.26 -1.6596 0
M  V30 9 C 0.081 -1.8934 -0.7755 0
M  V30 10 N -0.2558 -2.4098 0.4616 0
M  V30 11 C 0.825 -0.3861 -2.8439 0
M  V30 12 C 0.1085 -2.4529 -2.0641 0
M  V30 13 N 0.4899 -1.6698 -3.1 0
M  V30 14 N -0.235 -3.7599 -2.3233 0
M  V30 15 H -2.2971 2.0353 2.1899 0
M  V30 16 H -1.0757 1.9108 0.3135 0
M  V30 17 H 1.4868 1.4337 0.7321 0
M  V30 18 H 0.9836 0.7855 2.3059 0
M  V30 19 H -1.032 4.0157 1.6422 0
M  V30 20 H 0.3098 3.4152 2.6056 0
M  V30 21 H 0.549 3.754 0.8743 0
M  V30 22 H -0.2827 -1.4362 2.3656 0
M  V30 23 H 1.1242 0.2016 -3.7072 0
M  V30 24 H -0.5218 -4.3512 -1.5565 0
M  V30 25 H -0.1896 -4.0875 -3.274 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 15 1 12 13
M  V30 16 1 1 15
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 4 21
M  V30 23 1 7 22
M  V30 24 1 11 23
M  V30 25 1 14 24
M  V30 26 1 14 25
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>
445210

>  <DATABASE_ID>
DB03000

>  <SMILES>
[H][C@@](C)(O)CN1C=NC2=C(N)N=CN=C12

$$$$
DB02768
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 0.2294 -3.2161 1.2242 0
M  V30 2 C 0.0092 -2.2166 0.5573 0
M  V30 3 O 0.3822 -0.9723 0.9239 0
M  V30 4 C 0.0866 0.1694 0.0809 0
M  V30 5 C 0.7874 0.0416 -1.2761 0
M  V30 6 C 0.6604 1.3815 0.827 0
M  V30 7 C -1.4266 0.3527 -0.0787 0
M  V30 8 H -0.5163 -2.2485 -0.4058 0
M  V30 9 H 0.3822 -0.788 -1.8644 0
M  V30 10 H 0.6767 0.955 -1.8702 0
M  V30 11 H 1.8562 -0.1609 -1.144 0
M  V30 12 H 1.7378 1.2638 0.9911 0
M  V30 13 H 0.4939 2.3136 0.277 0
M  V30 14 H 0.2057 1.4792 1.8198 0
M  V30 15 H -1.877 -0.4704 -0.6426 0
M  V30 16 H -1.9214 0.3699 0.8988 0
M  V30 17 H -1.6627 1.2838 -0.605 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 2 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
61207

>  <DATABASE_ID>
DB02768

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

$$$$
DB02701
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.5457 1.4819 2.1065 0
M  V30 2 C 0.5307 0.354 1.6287 0
M  V30 3 N 0.8915 -0.7236 2.3878 0
M  V30 4 C 0.0939 0.1194 0.2341 0
M  V30 5 C 0.4174 -1.0275 -0.4772 0
M  V30 6 C -0.6575 1.0976 -0.4219 0
M  V30 7 N 0.0261 -1.2648 -1.7548 0
M  V30 8 C -1.0695 0.8851 -1.7357 0
M  V30 9 C -0.7092 -0.3016 -2.353 0
M  V30 10 H 0.823 -1.6888 2.1029 0
M  V30 11 H 1.1785 -0.5328 3.3402 0
M  V30 12 H 1.0317 -1.8152 -0.0549 0
M  V30 13 H -0.9224 2.0211 0.0884 0
M  V30 14 H -1.6559 1.6291 -2.2637 0
M  V30 15 H -1.0076 -0.5137 -3.376 0
M  V30 END ATOM
M  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 5 12
M  V30 13 1 6 13
M  V30 14 1 8 14
M  V30 15 1 9 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
936

>  <DATABASE_ID>
DB02701

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

$$$$
DB03028
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.5034 1.6709 0.4771 0
M  V30 2 C 2.5616 1.7035 -0.3037 0
M  V30 3 O 2.5839 2.5218 -1.3776 0
M  V30 4 C 1.3508 0.9265 -0.2154 0
M  V30 5 N 0.3325 0.9607 -1.0584 0
M  V30 6 N 1.1088 0.0265 0.7957 0
M  V30 7 C -0.5829 0.0596 -0.5732 0
M  V30 8 C -0.1202 -0.5417 0.5912 0
M  V30 9 C -1.8405 -0.3008 -1.0771 0
M  V30 10 C -0.846 -1.5 1.3013 0
M  V30 11 C -2.5912 -1.2601 -0.3853 0
M  V30 12 C -2.0993 -1.8474 0.7832 0
M  V30 13 H 3.4429 2.9819 -1.3185 0
M  V30 14 H 1.745 -0.1695 1.5556 0
M  V30 15 H -2.2153 0.1593 -1.9844 0
M  V30 16 H -0.4658 -1.9567 2.2084 0
M  V30 17 H -3.5684 -1.549 -0.7651 0
M  V30 18 H -2.703 -2.5901 1.3014 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 2 7 8
M  V30 13 1 11 12
M  V30 14 1 3 13
M  V30 15 1 6 14
M  V30 16 1 9 15
M  V30 17 1 10 16
M  V30 18 1 11 17
M  V30 19 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
233240

>  <DATABASE_ID>
DB03028

>  <SMILES>
OC(=O)C1=NC2=CC=CC=C2N1

$$$$
DB02757
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.0779 -0.0769 0.9239 0
M  V30 2 N -1.0924 0.0595 -0.4126 0
M  V30 3 C 0.222 -0.147 1.2202 0
M  V30 4 C 0.1542 0.0777 -0.9676 0
M  V30 5 C 1.037 -0.0557 0.0771 0
M  V30 6 H -1.9905 0.1347 -0.8792 0
M  V30 7 H 0.5203 -0.2615 2.2546 0
M  V30 8 H 0.2971 0.1818 -2.0334 0
M  V30 9 H 2.1158 -0.0835 0.024 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 2 4 5
M  V30 6 1 2 6
M  V30 7 1 3 7
M  V30 8 1 4 8
M  V30 9 1 5 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1048

>  <DATABASE_ID>
DB02757

>  <SMILES>
N1C=CC=N1

$$$$
DB03255
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 -1.3966 0.6205 -2.0178 0
M  V30 2 C -0.6386 0.2994 -0.9307 0
M  V30 3 C -0.9284 -0.815 -0.1486 0
M  V30 4 C 0.4383 1.1241 -0.6257 0
M  V30 5 C -0.1247 -1.105 0.9552 0
M  V30 6 C 1.2401 0.8326 0.4775 0
M  V30 7 C 0.9584 -0.282 1.2681 0
M  V30 8 H -2.1043 -0.0384 -2.1047 0
M  V30 9 H -1.7671 -1.4633 -0.38 0
M  V30 10 H 0.6521 1.9902 -1.245 0
M  V30 11 H -0.3416 -1.9726 1.5728 0
M  V30 12 H 2.0829 1.4743 0.7198 0
M  V30 13 H 1.5833 -0.5091 2.128 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 7
M  V30 8 1 1 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 7 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
996

>  <DATABASE_ID>
DB03255

>  <SMILES>
OC1=CC=CC=C1

$$$$
DB02709
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.971 4.4983 0.0 0
M  V30 2 C 1.862 3.3652 -0.7531 0
M  V30 3 C 2.3582 3.3081 -2.0514 0
M  V30 4 C 1.2382 2.2633 -0.1706 0
M  V30 5 C 2.2249 2.1197 -2.7617 0
M  V30 6 C 1.0899 1.0727 -0.8936 0
M  V30 7 O 2.6968 1.9962 -4.0364 0
M  V30 8 C 1.6042 1.0083 -2.195 0
M  V30 9 C 0.4666 -0.128 -0.3173 0
M  V30 10 C -0.5801 -0.1004 0.5236 0
M  V30 11 C -1.1994 -1.3039 1.0963 0
M  V30 12 C -1.4038 -2.4697 0.3444 0
M  V30 13 C -1.6513 -1.2666 2.4222 0
M  V30 14 C -2.024 -3.5862 0.9138 0
M  V30 15 C -2.2704 -2.3811 2.9931 0
M  V30 16 C -2.4499 -3.5315 2.2362 0
M  V30 17 O -3.0594 -4.5956 2.8315 0
M  V30 18 H 2.4258 5.1814 -0.5187 0
M  V30 19 H 2.8421 4.1685 -2.4974 0
M  V30 20 H 0.8824 2.3431 0.8529 0
M  V30 21 H 3.0986 2.8372 -4.3081 0
M  V30 22 H 1.5181 0.0965 -2.7805 0
M  V30 23 H 0.9084 -1.0734 -0.6229 0
M  V30 24 H -1.0238 0.8427 0.8333 0
M  V30 25 H -1.0931 -2.5162 -0.6963 0
M  V30 26 H -1.5173 -0.3722 3.0263 0
M  V30 27 H -2.1685 -4.4767 0.311 0
M  V30 28 H -2.6114 -2.3491 4.0238 0
M  V30 29 H -3.1132 -5.3206 2.1878 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 6 8
M  V30 18 1 15 16
M  V30 19 1 1 18
M  V30 20 1 3 19
M  V30 21 1 4 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 10 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 17 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445154

>  <DATABASE_ID>
DB02709

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

$$$$
DB02892
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 1.3925 2.1669 -2.2443 0
M  V30 2 C 1.4061 2.8408 -1.2293 0
M  V30 3 O 1.4297 4.1824 -1.2906 0
M  V30 4 C 1.3923 2.3066 0.155 0
M  V30 5 C 1.4719 3.1181 1.2242 0
M  V30 6 C 1.3287 0.8062 0.2869 0
M  V30 7 C -0.0856 0.2635 0.0485 0
M  V30 8 C -0.1231 -1.2611 0.1979 0
M  V30 9 C -1.4911 -1.875 -0.1336 0 CFG=2
M  V30 10 N -2.534 -1.4975 0.8408 0
M  V30 11 C -1.3486 -3.4011 -0.1577 0
M  V30 12 O -1.4864 -4.1618 0.789 0
M  V30 13 O -0.9868 -3.8758 -1.3671 0
M  V30 14 H 1.4343 4.369 -2.2518 0
M  V30 15 H 1.5339 4.1982 1.1267 0
M  V30 16 H 1.4764 2.7213 2.2343 0
M  V30 17 H 1.6637 0.5043 1.2881 0
M  V30 18 H 2.0349 0.3446 -0.4145 0
M  V30 19 H -0.4299 0.5365 -0.9561 0
M  V30 20 H -0.774 0.7305 0.7625 0
M  V30 21 H 0.6342 -1.6997 -0.4651 0
M  V30 22 H 0.1736 -1.5383 1.2185 0
M  V30 23 H -1.8298 -1.5495 -1.1237 0
M  V30 24 H -2.3291 -1.9536 1.7325 0
M  V30 25 H -2.5204 -0.4954 1.01 0
M  V30 26 H -0.9462 -4.8458 -1.2333 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 3 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 10 25
M  V30 25 1 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>
445478

>  <DATABASE_ID>
DB02892

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

$$$$
DB03367
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 -0.7278 -3.8862 -0.3234 0
M  V30 2 C 0.3928 -2.6088 -0.0694 0
M  V30 3 C -2.059 -2.8172 -0.3506 0
M  V30 4 C 1.8115 -2.9344 0.0414 0
M  V30 5 C -0.2643 -1.3911 0.0012 0
M  V30 6 C -1.6843 -1.5018 -0.1711 0
M  V30 7 O 2.2561 -4.0804 0.0576 0
M  V30 8 N 2.6614 -1.849 0.1254 0
M  V30 9 C -2.6601 -0.4181 -0.1453 0
M  V30 10 C 4.1111 -1.9873 0.2365 0 CFG=1
M  V30 11 C -3.6565 -0.3233 -1.1228 0
M  V30 12 C -2.6024 0.5546 0.858 0
M  V30 13 C 4.7454 -0.7275 -0.3406 0
M  V30 14 C 4.5618 -2.231 1.6819 0
M  V30 15 C -4.5833 0.7254 -1.0921 0
M  V30 16 C -3.5309 1.602 0.8855 0
M  V30 17 C 4.729 0.495 0.3528 0
M  V30 18 C 5.3254 -0.7665 -1.6183 0
M  V30 19 C 4.4945 -3.6886 2.0201 0
M  V30 20 C -4.5371 1.7054 -0.0879 0
M  V30 21 C 5.2953 1.6401 -0.2106 0
M  V30 22 C 5.8903 0.38 -2.1794 0
M  V30 23 O 5.2482 -4.5543 1.6067 0
M  V30 24 O 3.4874 -3.9848 2.8629 0
M  V30 25 C -5.5128 2.8061 -0.0568 0
M  V30 26 C 5.8767 1.5818 -1.475 0
M  V30 27 C -5.0971 4.1422 -0.015 0
M  V30 28 C -6.8899 2.5542 -0.0679 0
M  V30 29 C -6.0541 5.1452 0.0116 0
M  V30 30 C -7.771 3.6242 -0.0356 0
M  V30 31 N -7.383 4.9153 0.0032 0
M  V30 32 H -3.0551 -3.2166 -0.4876 0
M  V30 33 H 0.2334 -0.4437 0.162 0
M  V30 34 H 2.2882 -0.9156 0.0486 0
M  V30 35 H 4.4094 -2.8432 -0.3832 0
M  V30 36 H -3.716 -1.0528 -1.9275 0
M  V30 37 H -1.8483 0.5006 1.6397 0
M  V30 38 H 5.6069 -1.9338 1.8375 0
M  V30 39 H 3.9636 -1.6563 2.3997 0
M  V30 40 H -5.3381 0.7791 -1.8747 0
M  V30 41 H -3.4714 2.3333 1.6898 0
M  V30 42 H 4.2759 0.5687 1.3389 0
M  V30 43 H 5.3411 -1.6941 -2.1882 0
M  V30 44 H 5.2834 2.5793 0.337 0
M  V30 45 H 6.3408 0.3344 -3.1678 0
M  V30 46 H 3.4818 -4.9657 2.8804 0
M  V30 47 H 6.3186 2.4732 -1.913 0
M  V30 48 H -4.0443 4.4051 -0.016 0
M  V30 49 H -7.2772 1.5406 -0.0884 0
M  V30 50 H -5.7657 6.1922 0.0393 0
M  V30 51 H -8.8454 3.4635 -0.0383 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 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 5 6
M  V30 32 1 16 20
M  V30 33 1 22 26
M  V30 34 1 30 31
M  V30 35 1 3 32
M  V30 36 1 5 33
M  V30 37 1 8 34
M  V30 38 1 10 35
M  V30 39 1 11 36
M  V30 40 1 12 37
M  V30 41 1 14 38
M  V30 42 1 14 39
M  V30 43 1 15 40
M  V30 44 1 16 41
M  V30 45 1 17 42
M  V30 46 1 18 43
M  V30 47 1 21 44
M  V30 48 1 22 45
M  V30 49 1 24 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 28 49
M  V30 53 1 29 50
M  V30 54 1 30 51
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>
448942

>  <DATABASE_ID>
DB03367

>  <SMILES>
[H][C@](CC(O)=O)(NC(=O)C1=CC(=CS1)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=CC=C1

$$$$
DB02600
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 -1.4861 2.3473 3.8361 0
M  V30 2 C -0.5554 1.5626 3.8473 0
M  V30 3 O 0.1265 1.3121 4.9763 0
M  V30 4 C -0.0575 0.7639 2.7075 0
M  V30 5 C -0.7718 0.7885 1.568 0
M  V30 6 C 1.2234 -0.0101 2.8541 0
M  V30 7 C -0.4092 0.0174 0.3315 0 CFG=1
M  V30 8 C 1.8102 -0.5199 1.5188 0 CFG=1
M  V30 9 O 0.0485 0.9955 -0.6121 0
M  V30 10 C 0.6921 -1.0555 0.58 0 CFG=1
M  V30 11 N 2.6305 0.5363 0.8939 0
M  V30 12 C -0.2388 0.6612 -1.9799 0
M  V30 13 N 0.1272 -2.3145 1.0851 0
M  V30 14 C -1.6575 1.1308 -2.3472 0
M  V30 15 C 0.8758 1.2999 -2.8213 0
M  V30 16 C -0.5313 -3.1866 0.2497 0
M  V30 17 C -1.8835 2.6284 -2.1817 0
M  V30 18 C 0.7609 1.0204 -4.3104 0
M  V30 19 O -0.7048 -2.9735 -0.945 0
M  V30 20 C -1.0627 -4.4119 0.9407 0
M  V30 21 H -0.2949 1.9055 5.6325 0
M  V30 22 H -1.6721 1.3963 1.4945 0
M  V30 23 H 1.9794 0.5969 3.369 0
M  V30 24 H 1.0282 -0.8724 3.5051 0
M  V30 25 H -1.3255 -0.4607 -0.0344 0
M  V30 26 H 2.499 -1.3417 1.7527 0
M  V30 27 H 1.1623 -1.3031 -0.3811 0
M  V30 28 H 2.0063 1.2865 0.5726 0
M  V30 29 H 3.0471 0.1756 0.0347 0
M  V30 30 H -0.1806 -0.4259 -2.1151 0
M  V30 31 H 0.155 -2.5101 2.0779 0
M  V30 32 H -2.384 0.6184 -1.7058 0
M  V30 33 H -1.8966 0.8397 -3.3757 0
M  V30 34 H 1.8405 0.9159 -2.4642 0
M  V30 35 H 0.9198 2.3815 -2.6463 0
M  V30 36 H -2.9289 2.8736 -2.3961 0
M  V30 37 H -1.2617 3.2063 -2.8713 0
M  V30 38 H -1.6663 2.9553 -1.1603 0
M  V30 39 H 1.6408 1.4079 -4.8338 0
M  V30 40 H 0.6981 -0.0547 -4.5046 0
M  V30 41 H -0.1195 1.5041 -4.7429 0
M  V30 42 H -0.4115 -4.7077 1.768 0
M  V30 43 H -1.1132 -5.2385 0.2268 0
M  V30 44 H -2.0635 -4.2007 1.3266 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 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 12 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 2 16 19
M  V30 19 1 16 20
M  V30 20 1 8 10
M  V30 21 1 3 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 7 25
M  V30 26 1 8 26
M  V30 27 1 10 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 12 30
M  V30 31 1 13 31
M  V30 32 1 14 32
M  V30 33 1 14 33
M  V30 34 1 15 34
M  V30 35 1 15 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 42 1 20 42
M  V30 43 1 20 43
M  V30 44 1 20 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449381

>  <DATABASE_ID>
DB02600

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

$$$$
DB03002
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 I -2.8025 2.1425 -0.9884 0
M  V30 2 C -1.2135 0.9335 -0.4095 0
M  V30 3 C -0.6456 1.0935 0.8551 0
M  V30 4 C -0.7219 -0.0333 -1.2891 0
M  V30 5 C 0.421 0.2799 1.2403 0
M  V30 6 C 0.3459 -0.8466 -0.9014 0
M  V30 7 C 0.9079 -0.6818 0.3615 0
M  V30 8 O 1.9506 -1.4532 0.7808 0
M  V30 9 H -1.0193 1.8423 1.5485 0
M  V30 10 H -1.159 -0.1639 -2.2757 0
M  V30 11 H 0.8709 0.3958 2.2225 0
M  V30 12 H 0.7211 -1.5952 -1.5918 0
M  V30 13 H 2.1836 -2.0748 0.0719 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 6 7
M  V30 9 1 3 9
M  V30 10 1 4 10
M  V30 11 1 5 11
M  V30 12 1 6 12
M  V30 13 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
10894

>  <DATABASE_ID>
DB03002

>  <SMILES>
OC1=CC=C(I)C=C1

$$$$
DB02982
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.3189 -4.0806 -2.5392 0
M  V30 2 C -6.6651 -2.7234 -2.3035 0
M  V30 3 C -5.4493 -1.9572 -1.7967 0
M  V30 4 C -4.3279 -1.896 -2.8381 0
M  V30 5 C -3.1317 -1.0939 -2.3193 0
M  V30 6 C -2.0112 -1.0354 -3.3599 0
M  V30 7 C -0.8347 -0.1503 -2.9387 0
M  V30 8 C -0.0679 -0.6918 -1.7302 0
M  V30 9 C 1.1619 0.1667 -1.4243 0
M  V30 10 C 1.9276 -0.3716 -0.214 0
M  V30 11 C 3.1415 0.4644 0.0782 0
M  V30 12 C 3.3184 1.147 1.22 0
M  V30 13 C 4.4995 1.9362 1.4806 0
M  V30 14 C 4.7491 2.6595 2.5837 0
M  V30 15 C 3.8746 2.8544 3.7908 0
M  V30 16 C 4.4603 2.151 5.0153 0
M  V30 17 C 3.5947 2.3659 6.2472 0
M  V30 18 H -7.1219 -4.5291 -2.8548 0
M  V30 19 H -7.4627 -2.6971 -1.5543 0
M  V30 20 H -7.0429 -2.2882 -3.2342 0
M  V30 21 H -5.755 -0.9405 -1.524 0
M  V30 22 H -5.0662 -2.4441 -0.8917 0
M  V30 23 H -4.7081 -1.4349 -3.7578 0
M  V30 24 H -4.0014 -2.9105 -3.0956 0
M  V30 25 H -2.7644 -1.5569 -1.3967 0
M  V30 26 H -3.4535 -0.0762 -2.0677 0
M  V30 27 H -2.4163 -0.6396 -4.2995 0
M  V30 28 H -1.6509 -2.0489 -3.5739 0
M  V30 29 H -1.195 0.8634 -2.7252 0
M  V30 30 H -0.1481 -0.0681 -3.7904 0
M  V30 31 H 0.245 -1.7244 -1.9256 0
M  V30 32 H -0.7192 -0.7098 -0.8492 0
M  V30 33 H 0.8479 1.201 -1.2339 0
M  V30 34 H 1.8209 0.188 -2.3015 0
M  V30 35 H 1.2621 -0.4084 0.657 0
M  V30 36 H 2.254 -1.4003 -0.4079 0
M  V30 37 H 3.9045 0.4889 -0.6971 0
M  V30 38 H 2.5489 1.105 1.9854 0
M  V30 39 H 5.2624 1.9297 0.7023 0
M  V30 40 H 5.7001 3.1905 2.6222 0
M  V30 41 H 2.8524 2.5049 3.6165 0
M  V30 42 H 3.7979 3.9315 3.985 0
M  V30 43 H 4.5484 1.0748 4.8232 0
M  V30 44 H 5.4709 2.5257 5.2186 0
M  V30 45 H 4.0315 1.8553 7.1111 0
M  V30 46 H 3.512 3.4306 6.4877 0
M  V30 47 H 2.5863 1.9689 6.0922 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 1 18
M  V30 18 1 2 19
M  V30 19 1 2 20
M  V30 20 1 3 21
M  V30 21 1 3 22
M  V30 22 1 4 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 6 28
M  V30 28 1 7 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 8 32
M  V30 32 1 9 33
M  V30 33 1 9 34
M  V30 34 1 10 35
M  V30 35 1 10 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 14 40
M  V30 40 1 15 41
M  V30 41 1 15 42
M  V30 42 1 16 43
M  V30 43 1 16 44
M  V30 44 1 17 45
M  V30 45 1 17 46
M  V30 46 1 17 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445128

>  <DATABASE_ID>
DB02982

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

$$$$
DB03225
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 3.0857 -2.2938 1.898 0
M  V30 2 C 1.8929 -2.6384 1.7711 0
M  V30 3 O 1.2804 -3.7385 1.9791 0 CHG=-1
M  V30 4 C 0.8804 -1.5686 1.2899 0 CFG=2
M  V30 5 N -0.5264 -2.1488 1.3822 0 CHG=1
M  V30 6 C 1.2403 -1.2419 -0.1597 0
M  V30 7 C 0.2242 -0.3645 -0.8346 0
M  V30 8 C -0.0678 1.0039 -0.5301 0
M  V30 9 C -0.6108 -0.7319 -1.8728 0
M  V30 10 C -1.0921 1.4113 -1.3851 0
M  V30 11 C 0.4448 1.9362 0.3955 0
M  V30 12 N -1.3862 0.347 -2.2043 0
M  V30 13 C -1.6402 2.699 -1.352 0
M  V30 14 C -0.0926 3.2277 0.4423 0
M  V30 15 C -1.1223 3.6 -0.4175 0
M  V30 16 H 0.892 -0.6896 1.9408 0
M  V30 17 H -0.9926 -1.8578 2.2412 0
M  V30 18 H -0.3099 -3.1685 1.5085 0
M  V30 19 H -1.098 -2.0094 0.5495 0
M  V30 20 H 1.3569 -2.168 -0.7391 0
M  V30 21 H 2.2151 -0.7386 -0.1974 0
M  V30 22 H -0.7017 -1.66 -2.4234 0
M  V30 23 H 1.261 1.6703 1.0616 0
M  V30 24 H -2.0678 0.3718 -2.951 0
M  V30 25 H -2.4323 2.9988 -2.0307 0
M  V30 26 H 0.3062 3.9495 1.1516 0
M  V30 27 H -1.5217 4.6109 -0.3703 0
M  V30 END ATOM
M  V30 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 4 16
M  V30 18 1 5 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>
6923517

>  <DATABASE_ID>
DB03225

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

$$$$
DB03297
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 -2.5316 -0.408 0.0 0
M  V30 2 O -2.6043 0.4221 1.1806 0
M  V30 3 O -3.7183 -0.7262 -0.7666 0
M  V30 4 O -1.9124 -1.8401 0.4217 0
M  V30 5 C -1.2519 0.1656 -1.1236 0
M  V30 6 C 0.0768 0.2839 -0.426 0
M  V30 7 C 0.3817 1.4149 0.3455 0
M  V30 8 C 1.0359 -0.7327 -0.5438 0
M  V30 9 C 1.6175 1.525 0.9848 0
M  V30 10 C 2.2714 -0.6195 0.0957 0
M  V30 11 C 2.5621 0.5091 0.8589 0
M  V30 12 H -2.626 -2.5091 0.3507 0
M  V30 13 H -1.5742 1.136 -1.5153 0
M  V30 14 H -1.2083 -0.5368 -1.9622 0
M  V30 15 H -0.3456 2.2161 0.4667 0
M  V30 16 H 0.8275 -1.6258 -1.1291 0
M  V30 17 H 1.8401 2.4024 1.5869 0
M  V30 18 H 3.0066 -1.4146 0.0022 0
M  V30 19 H 3.5225 0.5947 1.3604 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 5 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7532

>  <DATABASE_ID>
DB03297

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

$$$$
DB02871
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 0.9632 -2.4897 -2.3289 0 CFG=2
M  V30 2 O 2.453 -2.3717 -2.466 0
M  V30 3 C 0.3539 -0.9016 -1.6483 0
M  V30 4 C 0.6374 -3.3738 -0.7606 0
M  V30 5 C 0.2963 -1.0541 -0.1312 0 CFG=2
M  V30 6 C -0.2347 -2.4693 0.0904 0
M  V30 7 C -0.5883 -0.006 0.5534 0
M  V30 8 C -0.0523 1.4187 0.3895 0
M  V30 9 C -0.9153 2.4262 1.1503 0
M  V30 10 C -0.3891 3.8436 0.99 0
M  V30 11 H -0.64 -0.7336 -2.0762 0
M  V30 12 H 1.0208 -0.0965 -1.9682 0
M  V30 13 H 1.6001 -3.5611 -0.2742 0
M  V30 14 H 0.1551 -4.3299 -0.9786 0
M  V30 15 H 1.3131 -0.9894 0.2804 0
M  V30 16 H -1.2815 -2.5428 -0.2315 0
M  V30 17 H -0.1924 -2.7622 1.1447 0
M  V30 18 H -0.6555 -0.2433 1.6228 0
M  V30 19 H -1.6095 -0.0593 0.155 0
M  V30 20 H -0.0313 1.6913 -0.6718 0
M  V30 21 H 0.9795 1.4677 0.758 0
M  V30 22 H -1.9481 2.3824 0.785 0
M  V30 23 H -0.9366 2.1694 2.2158 0
M  V30 24 H -1.0205 4.5471 1.542 0
M  V30 25 H 0.6318 3.929 1.3754 0
M  V30 26 H -0.3857 4.1442 -0.0625 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 5 6
M  V30 11 1 3 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 10 25
M  V30 26 1 10 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
9543528

>  <DATABASE_ID>
DB02871

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

$$$$
DB03073
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2335 2.0251 -2.7268 0
M  V30 2 C -0.1674 0.8779 -2.5775 0
M  V30 3 N -0.5307 0.1226 -3.6571 0
M  V30 4 C -0.2479 0.2456 -1.2342 0
M  V30 5 C 0.5568 0.762 -0.2108 0
M  V30 6 C -1.1102 -0.8217 -0.9612 0
M  V30 7 C 0.5241 0.2091 1.0721 0
M  V30 8 C -1.1459 -1.3753 0.3197 0
M  V30 9 O 1.3664 0.8019 1.9715 0
M  V30 10 C -0.3285 -0.8645 1.3324 0
M  V30 11 C 1.3518 0.2975 3.3008 0
M  V30 12 H -0.7784 -0.8534 -3.6126 0
M  V30 13 H -0.4618 0.5612 -4.5663 0
M  V30 14 H 1.2191 1.602 -0.4134 0
M  V30 15 H -1.7778 -1.217 -1.72 0
M  V30 16 H -1.8183 -2.2026 0.5349 0
M  V30 17 H -0.3864 -1.3227 2.3145 0
M  V30 18 H 0.3642 0.4178 3.7584 0
M  V30 19 H 2.0646 0.8836 3.8888 0
M  V30 20 H 1.6765 -0.7477 3.3293 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 8 10
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 11 18
M  V30 19 1 11 19
M  V30 20 1 11 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
98487

>  <DATABASE_ID>
DB03073

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

$$$$
DB03372
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0745 -2.0217 0.0 0
M  V30 2 C 4.819 -1.2467 -1.0653 0
M  V30 3 C 3.4321 -1.4033 -0.4548 0
M  V30 4 C 2.3696 -0.7695 -1.3347 0
M  V30 5 O 2.6563 -0.3059 -2.4393 0
M  V30 6 N 1.0727 -0.7454 -0.8424 0
M  V30 7 C 0.0407 -0.1195 -1.6829 0
M  V30 8 C 0.611 -1.4312 0.3871 0
M  V30 9 C -1.0148 0.4588 -0.8078 0
M  V30 10 C -0.1551 -0.4875 1.3359 0
M  V30 11 N -2.0462 1.2436 -1.244 0
M  V30 12 C -1.1434 0.3057 0.5575 0
M  V30 13 C -2.8486 1.5968 -0.179 0
M  V30 14 C -2.2991 1.0201 0.9695 0
M  V30 15 C -4.0081 2.3809 -0.1472 0
M  V30 16 C -2.9351 1.2383 2.2069 0
M  V30 17 C -4.622 2.5809 1.0928 0
M  V30 18 C -4.0956 2.0196 2.254 0
M  V30 19 H 5.6831 -3.2895 -0.1949 0
M  V30 20 H 4.8697 -1.7132 -2.0546 0
M  V30 21 H 5.0719 -0.1876 -1.1817 0
M  V30 22 H 3.4015 -0.9177 0.5277 0
M  V30 23 H 3.1894 -2.4664 -0.3417 0
M  V30 24 H -0.3809 -0.9034 -2.3218 0
M  V30 25 H 0.477 0.6543 -2.3228 0
M  V30 26 H 1.4365 -1.8935 0.9313 0
M  V30 27 H -0.0454 -2.2465 0.0562 0
M  V30 28 H -0.6475 -1.0698 2.1217 0
M  V30 29 H 0.5506 0.2009 1.8158 0
M  V30 30 H -2.2061 1.5316 -2.1996 0
M  V30 31 H -4.4203 2.8224 -1.0485 0
M  V30 32 H -2.5318 0.8071 3.1178 0
M  V30 33 H -5.5239 3.1861 1.1508 0
M  V30 34 H -4.5887 2.1902 3.2078 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 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 10 12
M  V30 19 2 13 14
M  V30 20 1 17 18
M  V30 21 1 1 19
M  V30 22 1 2 20
M  V30 23 1 2 21
M  V30 24 1 3 22
M  V30 25 1 3 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 8 26
M  V30 29 1 8 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 15 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 18 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447329

>  <DATABASE_ID>
DB03372

>  <SMILES>
SCCC(=O)N1CCC2=C(C1)NC1=C2C=CC=C1

$$$$
DB02648
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.462 -2.3862 -0.3845 0
M  V30 2 C -2.3373 -1.8501 0.2754 0
M  V30 3 O -3.4035 -2.525 0.7291 0
M  V30 4 C -2.3545 -0.4079 0.6957 0
M  V30 5 C -1.2119 0.355 0.0185 0 CFG=1
M  V30 6 O -1.4319 1.7643 0.1754 0
M  V30 7 C 0.1581 -0.0054 0.6539 0
M  V30 8 N 1.3898 0.4067 -0.1983 0 CHG=1
M  V30 9 C 1.4782 -0.4392 -1.4625 0
M  V30 10 C 2.6424 0.1516 0.6401 0
M  V30 11 C 1.3513 1.8856 -0.5644 0
M  V30 12 H -3.3193 -3.4488 0.4073 0
M  V30 13 H -3.316 0.0274 0.4001 0
M  V30 14 H -2.2737 -0.3413 1.786 0
M  V30 15 H -1.2171 0.1477 -1.0554 0
M  V30 16 H -2.3206 1.9814 -0.1673 0
M  V30 17 H 0.2671 -1.0791 0.8341 0
M  V30 18 H 0.2668 0.5204 1.6108 0
M  V30 19 H 2.4111 -0.1908 -1.9777 0
M  V30 20 H 1.471 -1.4947 -1.1757 0
M  V30 21 H 0.6289 -0.2086 -2.1091 0
M  V30 22 H 2.6681 -0.9082 0.91 0
M  V30 23 H 3.5212 0.4138 0.0434 0
M  V30 24 H 2.5922 0.7759 1.5372 0
M  V30 25 H 2.311 2.1499 -1.0195 0
M  V30 26 H 0.5528 2.0532 -1.2912 0
M  V30 27 H 1.1942 2.4669 0.3484 0
M  V30 END ATOM
M  V30 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 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 7 17
M  V30 17 1 7 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10918

>  <DATABASE_ID>
DB02648

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

$$$$
DB02690
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0195 -0.8733 0.5556 0
M  V30 2 C -1.7924 -0.8536 0.5593 0
M  V30 3 N -1.0401 -1.8169 1.2011 0
M  V30 4 C -1.1113 0.2559 -0.159 0
M  V30 5 C 0.2524 -1.7324 1.1631 0
M  V30 6 C 0.2826 0.2647 -0.1459 0
M  V30 7 C -1.8265 1.2572 -0.8251 0
M  V30 8 N 0.9599 -0.7498 0.5283 0
M  V30 9 C 1.0482 -2.7998 1.8737 0
M  V30 10 C 0.9603 1.2901 -0.8091 0
M  V30 11 C -1.1354 2.2764 -1.4841 0
M  V30 12 O 2.3295 1.2795 -0.7837 0
M  V30 13 C 0.262 2.2951 -1.4775 0
M  V30 14 H -2.9145 1.2419 -0.8296 0
M  V30 15 H 1.9721 -0.7107 0.5164 0
M  V30 16 H 1.672 -2.3352 2.6427 0
M  V30 17 H 0.3852 -3.531 2.3442 0
M  V30 18 H 1.6922 -3.3118 1.1532 0
M  V30 19 H -1.6892 3.0561 -2.0027 0
M  V30 20 H 2.6532 2.0486 -1.2836 0
M  V30 21 H 0.7823 3.0955 -1.9953 0
M  V30 END ATOM
M  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 10 12
M  V30 12 2 10 13
M  V30 13 1 6 8
M  V30 14 1 11 13
M  V30 15 1 7 14
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 9 17
M  V30 19 1 9 18
M  V30 20 1 11 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
63306

>  <DATABASE_ID>
DB02690

>  <SMILES>
CC1=NC2=C(C=CC=C2O)C(=O)N1

$$$$
DB02829
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 -1.7143 4.9154 1.4804 0
M  V30 2 C -1.7945 3.7022 1.4523 0
M  V30 3 O -2.7264 3.0429 2.161 0
M  V30 4 C -0.9233 2.7995 0.6619 0
M  V30 5 C -1.0453 1.4066 0.7154 0
M  V30 6 C 0.0428 3.3711 -0.1631 0
M  V30 7 C -0.205 0.5762 -0.0466 0
M  V30 8 C 0.8744 2.5555 -0.9338 0
M  V30 9 N -0.3703 -0.8186 0.0123 0
M  V30 10 C 0.7679 1.1517 -0.8999 0
M  V30 11 C -0.8097 -1.5719 1.07 0
M  V30 12 N 1.7062 0.4806 -1.7355 0
M  V30 13 O -1.2001 -1.1743 2.1662 0
M  V30 14 C -0.7685 -3.0759 0.8075 0
M  V30 15 C 1.8691 -0.8548 -2.0435 0
M  V30 16 N -1.3298 -3.8125 1.984 0 CHG=1
M  V30 17 O 1.1785 -1.7899 -1.6423 0
M  V30 18 C 3.0254 -1.0894 -2.9837 0
M  V30 19 H -3.2168 3.7568 2.6236 0
M  V30 20 H -1.8165 0.979 1.3507 0
M  V30 21 H 0.151 4.4541 -0.215 0
M  V30 22 H 1.6109 3.0482 -1.5668 0
M  V30 23 H 0.0229 -1.3178 -0.7862 0
M  V30 24 H 2.3654 1.0999 -2.1989 0
M  V30 25 H -1.3786 -3.3379 -0.0602 0
M  V30 26 H 0.2632 -3.4126 0.6807 0
M  V30 27 H -0.8381 -3.503 2.8356 0
M  V30 28 H -1.2671 -4.8314 1.9001 0
M  V30 29 H -2.3096 -3.5348 2.1326 0
M  V30 30 H 2.8112 -0.6285 -3.9519 0
M  V30 31 H 3.1749 -2.1634 -3.1242 0
M  V30 32 H 3.9402 -0.6581 -2.5672 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 8 10
M  V30 19 1 3 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 12 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 16 27
M  V30 28 1 16 28
M  V30 29 1 16 29
M  V30 30 1 18 30
M  V30 31 1 18 31
M  V30 32 1 18 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446325

>  <DATABASE_ID>
DB02829

>  <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O

$$$$
DB02763
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 S -1.8958 2.886 1.3185 0
M  V30 2 C -1.1782 1.3282 0.8462 0
M  V30 3 C -0.1769 1.2713 -0.1308 0
M  V30 4 C -1.6428 0.1475 1.438 0
M  V30 5 C 0.3765 0.0374 -0.5094 0
M  V30 6 C -1.0978 -1.0858 1.0751 0
M  V30 7 C -0.0876 -1.1265 0.1057 0
M  V30 8 C 1.3724 -0.014 -1.5956 0
M  V30 9 N 0.5158 -2.4112 -0.1843 0 CHG=1
M  V30 10 O 1.484 -0.9009 -2.4168 0
M  V30 11 O 2.1745 1.063 -1.5888 0
M  V30 12 O -0.2359 -3.3033 -0.5974 0
M  V30 13 O 1.7192 -2.5346 0.0792 0 CHG=-1
M  V30 14 H -0.7782 3.6214 1.2174 0
M  V30 15 H 0.1632 2.1854 -0.6147 0
M  V30 16 H -2.4295 0.1814 2.1906 0
M  V30 17 H -1.4547 -1.9969 1.5519 0
M  V30 18 H 2.8061 0.8996 -2.3226 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 12
M  V30 12 1 9 13
M  V30 13 1 6 7
M  V30 14 1 1 14
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
123648

>  <DATABASE_ID>
DB02763

>  <SMILES>
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O

$$$$
DB02995
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 N -0.4608 -2.0749 -0.9986 0 CHG=1
M  V30 2 C -0.332 -0.6219 -0.7091 0
M  V30 3 C -1.1744 -0.2864 0.5195 0
M  V30 4 C 1.1434 -0.2888 -0.4998 0
M  V30 5 C -0.9926 1.175 0.9251 0
M  V30 6 C 1.322 1.1726 -0.0928 0
M  V30 7 C 0.4797 1.523 1.1318 0
M  V30 8 H -1.4406 -2.3378 -1.17 0
M  V30 9 H -0.1187 -2.6534 -0.2194 0
M  V30 10 H 0.0744 -2.3394 -1.8364 0
M  V30 11 H -0.7196 -0.0998 -1.5915 0
M  V30 12 H -2.2347 -0.479 0.3164 0
M  V30 13 H -0.8904 -0.9305 1.3619 0
M  V30 14 H 1.7099 -0.4832 -1.4184 0
M  V30 15 H 1.5711 -0.9331 0.2792 0
M  V30 16 H -1.5515 1.3744 1.8464 0
M  V30 17 H -1.4148 1.8241 0.148 0
M  V30 18 H 2.379 1.3702 0.1177 0
M  V30 19 H 1.0356 1.8215 -0.9296 0
M  V30 20 H 0.5781 2.5918 1.353 0
M  V30 21 H 0.8629 0.9795 2.0043 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 7
M  V30 8 1 1 8
M  V30 9 1 1 9
M  V30 10 1 1 10
M  V30 11 1 2 11
M  V30 12 1 3 12
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1549093

>  <DATABASE_ID>
DB02995

>  <SMILES>
[NH3+]C1CCCCC1

$$$$
DB02606
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.6764 1.278 -1.1276 0
M  V30 2 C -0.0017 0.949 0.0832 0 CFG=1
M  V30 3 C -0.6957 -0.2299 0.7743 0
M  V30 4 C 1.4735 0.7088 -0.2074 0
M  V30 5 C -0.6895 -1.5308 -0.0179 0
M  V30 6 H -0.4958 0.5772 -1.7762 0
M  V30 7 H -0.0876 1.8241 0.7372 0
M  V30 8 H -0.2289 -0.4061 1.7505 0
M  V30 9 H -1.7424 0.0409 0.9603 0
M  V30 10 H 1.6154 -0.0775 -0.9557 0
M  V30 11 H 2.019 0.4373 0.7011 0
M  V30 12 H 1.9258 1.6146 -0.6263 0
M  V30 13 H -1.2318 -2.3052 0.5345 0
M  V30 14 H 0.3285 -1.8948 -0.1826 0
M  V30 15 H -1.1787 -1.4119 -0.989 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 1 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
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>
84682

>  <DATABASE_ID>
DB02606

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

$$$$
DB02825
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 0.5971 -0.6825 0 CFG=2
M  V30 2 O -0.2784 1.9789 -0.1222 0
M  V30 3 O -0.9683 -0.0026 -1.684 0 CHG=-1
M  V30 4 C -0.0673 -0.5201 0.7649 0
M  V30 5 H 1.335 0.4801 -1.1236 0
M  V30 6 H -1.0718 -0.5099 1.1957 0
M  V30 7 H 0.1841 -1.5368 0.453 0
M  V30 8 H 0.6537 -0.188 1.5161 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
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>
3396559

>  <DATABASE_ID>
DB02825

>  <SMILES>
CP([O-])=O

$$$$
DB03266
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6229 0.8498 -2.3191 0
M  V30 2 C -1.891 -0.163 -1.6818 0
M  V30 3 C -1.1336 -0.6285 -0.4617 0
M  V30 4 C 0.0681 0.2577 -0.1513 0
M  V30 5 C 0.795 -0.2078 1.1035 0
M  V30 6 C 2.0148 0.6412 1.3456 0
M  V30 7 O 3.1229 0.1693 1.5799 0
M  V30 8 H -2.7419 -0.8016 -1.9755 0
M  V30 9 H -0.8098 -1.6582 -0.6469 0
M  V30 10 H -1.8351 -0.6356 0.3793 0
M  V30 11 H -0.2566 1.2986 -0.0247 0
M  V30 12 H 0.7595 0.2578 -1.0038 0
M  V30 13 H 0.1453 -0.1211 1.9806 0
M  V30 14 H 1.108 -1.2527 1.0057 0
M  V30 15 H 1.8503 1.7325 1.3593 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3485

>  <DATABASE_ID>
DB03266

>  <SMILES>
O=CCCCC=O

$$$$
DB03329
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.2933 -0.6548 -1.6377 0
M  V30 2 C -0.8735 -0.221 -0.6702 0
M  V30 3 N -0.2065 0.8886 -1.0576 0
M  V30 4 C -0.4941 -0.9967 0.417 0
M  V30 5 C 0.8788 1.2345 -0.3311 0
M  V30 6 C 0.6289 -0.6152 1.1467 0
M  V30 7 C 1.3313 0.5225 0.7674 0
M  V30 8 H -2.1544 0.3855 -2.4703 0
M  V30 9 H -1.0563 -1.8813 0.6965 0
M  V30 10 H 1.3934 2.1305 -0.667 0
M  V30 11 H 0.9512 -1.2012 2.0027 0
M  V30 12 H 2.2099 0.8471 1.314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 7
M  V30 8 1 1 8
M  V30 9 1 4 9
M  V30 10 1 5 10
M  V30 11 1 6 11
M  V30 12 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
17523

>  <DATABASE_ID>
DB03329

>  <SMILES>
SC1=NC=CC=C1

$$$$
DB03385
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.3837 -1.4589 -1.4589 0
M  V30 2 C -0.6167 -1.8424 -0.2256 0
M  V30 3 C 0.0473 -0.1616 -1.3593 0
M  V30 4 N -0.3531 -0.8438 0.6677 0
M  V30 5 C 0.0762 0.248 -0.0441 0
M  V30 6 C 0.4564 1.5268 0.5902 0
M  V30 7 H -0.9725 -2.8173 0.0791 0
M  V30 8 H 0.3139 0.4084 -2.2401 0
M  V30 9 H -0.4578 -0.9055 1.6709 0
M  V30 10 H -0.3877 1.9479 1.1455 0
M  V30 11 H 0.7675 2.2602 -0.1603 0
M  V30 12 H 1.2889 1.3799 1.2855 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 4 5
M  V30 7 1 2 7
M  V30 8 1 3 8
M  V30 9 1 4 9
M  V30 10 1 6 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
13195

>  <DATABASE_ID>
DB03385

>  <SMILES>
CC1=CNC=N1

$$$$
DB02774
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.15 1.0507 -1.7266 0
M  V30 2 C -0.4056 -0.1898 -1.3144 0
M  V30 3 C -0.6532 -0.1814 0.1851 0
M  V30 4 C 0.6224 0.0542 0.9804 0
M  V30 5 O 0.3301 -0.079 2.3674 0
M  V30 6 H 0.2115 1.0275 -2.6973 0
M  V30 7 H 0.2866 -0.9912 -1.5913 0
M  V30 8 H -1.3489 -0.3424 -1.8485 0
M  V30 9 H -1.1134 -1.1284 0.4911 0
M  V30 10 H -1.3718 0.6074 0.4407 0
M  V30 11 H 1.3892 -0.682 0.7198 0
M  V30 12 H 1.0185 1.0594 0.8048 0
M  V30 13 H 1.1416 0.156 2.849 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 1 6
M  V30 6 1 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
10442

>  <DATABASE_ID>
DB02774

>  <SMILES>
OCCCO

$$$$
DB03054
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.4328 -1.2989 -1.4071 0
M  V30 2 C -0.0824 -0.0097 0.0051 0
M  V30 3 Br 1.17 -0.6916 1.3263 0
M  V30 4 Br 0.4623 1.7188 -0.6982 0
M  V30 5 H -1.03 0.1492 0.5256 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5558

>  <DATABASE_ID>
DB03054

>  <SMILES>
BrC(Br)Br

$$$$
DB03071
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 1.7078 -1.0088 2.718 0
M  V30 2 C 2.0662 -0.7702 1.576 0
M  V30 3 O 3.1302 0.0264 1.3291 0
M  V30 4 C 1.4152 -1.2814 0.3287 0
M  V30 5 N 0.6311 -0.2502 -0.3108 0
M  V30 6 C 1.1288 0.7063 -1.1663 0
M  V30 7 C -0.7363 -0.079 -0.2249 0
M  V30 8 O 2.4238 0.8961 -1.4006 0
M  V30 9 C 0.0155 1.3394 -1.6737 0
M  V30 10 N -1.1234 0.8515 -1.0806 0
M  V30 11 C -1.6375 -0.8602 0.7005 0 CFG=1
M  V30 12 C -0.0537 2.4298 -2.6692 0
M  V30 13 N -1.4249 -0.4692 2.0969 0
M  V30 14 C -3.1125 -0.6507 0.3485 0
M  V30 15 H 3.4226 0.3217 2.2213 0
M  V30 16 H 2.1773 -1.6385 -0.3722 0
M  V30 17 H 0.7832 -2.1401 0.5681 0
M  V30 18 H 2.9369 0.6343 -0.6117 0
M  V30 19 H -1.4269 -1.9304 0.5954 0
M  V30 20 H 0.5588 2.1941 -3.545 0
M  V30 21 H -1.0828 2.5852 -3.0081 0
M  V30 22 H 0.308 3.3665 -2.2342 0
M  V30 23 H -2.1264 -0.9094 2.6887 0
M  V30 24 H -0.5199 -0.7848 2.4429 0
M  V30 25 H -3.7605 -1.2554 0.9932 0
M  V30 26 H -3.3117 -0.9452 -0.6882 0
M  V30 27 H -3.413 0.3982 0.4588 0
M  V30 END ATOM
M  V30 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 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 9 10
M  V30 15 1 3 15
M  V30 16 1 4 16
M  V30 17 1 4 17
M  V30 18 1 8 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754076

>  <DATABASE_ID>
DB03071

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

$$$$
DB03134
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.9437 -1.0813 -1.6997 0
M  V30 2 C -2.7766 -1.1015 -2.0618 0
M  V30 3 O -2.2953 -2.1548 -2.7537 0
M  V30 4 C -1.7085 -0.0412 -1.7706 0 CFG=1
M  V30 5 N -2.3472 1.2872 -1.6849 0
M  V30 6 C -0.9705 -0.4259 -0.48 0
M  V30 7 C 0.2739 0.4271 -0.2123 0
M  V30 8 C 1.0259 -0.0654 1.026 0
M  V30 9 C 2.2686 0.7806 1.2972 0
M  V30 10 C 3.013 0.3003 2.5137 0
M  V30 11 O 2.7255 -0.6349 3.2398 0
M  V30 12 O 4.1094 1.0455 2.7562 0
M  V30 13 H -3.0786 -2.733 -2.8676 0
M  V30 14 H -1.0145 -0.0193 -2.6186 0
M  V30 15 H -3.1525 1.2204 -1.0576 0
M  V30 16 H -1.7118 1.9654 -1.2739 0
M  V30 17 H -0.669 -1.4801 -0.5413 0
M  V30 18 H -1.6548 -0.3586 0.3764 0
M  V30 19 H -0.0082 1.4754 -0.065 0
M  V30 20 H 0.9389 0.388 -1.0834 0
M  V30 21 H 1.3173 -1.1144 0.8892 0
M  V30 22 H 0.3609 -0.0349 1.8984 0
M  V30 23 H 2.9471 0.7299 0.4386 0
M  V30 24 H 1.9788 1.8241 1.4633 0
M  V30 25 H 4.5003 0.6395 3.5584 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 3 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 12 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446719

>  <DATABASE_ID>
DB03134

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

$$$$
DB03217
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 P 2.3687 1.388 0.0816 0
M  V30 2 O 3.1846 0.4012 0.8477 0
M  V30 3 O 3.0435 2.8514 0.1768 0
M  V30 4 O 2.4533 1.1471 -1.5021 0
M  V30 5 C 0.634 1.6924 0.5133 0 CFG=2
M  V30 6 O 0.6327 2.625 1.6215 0
M  V30 7 C -0.1938 0.4619 0.8364 0
M  V30 8 C -0.7821 -0.337 -0.1888 0
M  V30 9 C -0.3342 0.0717 2.1819 0
M  V30 10 C -1.5136 -1.4955 0.1846 0
M  V30 11 C -0.6866 -0.0532 -1.5725 0
M  V30 12 C -1.0546 -1.0649 2.5294 0
M  V30 13 C -1.6416 -1.8407 1.5367 0
M  V30 14 C -2.1097 -2.3041 -0.7971 0
M  V30 15 C -1.2843 -0.8688 -2.5376 0
M  V30 16 C -1.9967 -1.9938 -2.1499 0
M  V30 17 H 4.0185 2.8008 0.1612 0
M  V30 18 H 3.3176 0.7899 -1.7796 0
M  V30 19 H 0.1632 2.2523 -0.3007 0
M  V30 20 H 1.3463 3.2638 1.421 0
M  V30 21 H 0.123 0.6611 2.9756 0
M  V30 22 H -0.1418 0.8145 -1.9343 0
M  V30 23 H -1.1553 -1.3463 3.5742 0
M  V30 24 H -2.2002 -2.7269 1.8299 0
M  V30 25 H -2.671 -3.1915 -0.5114 0
M  V30 26 H -1.1903 -0.6196 -3.5914 0
M  V30 27 H -2.4637 -2.6306 -2.896 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 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 12 13
M  V30 17 2 15 16
M  V30 18 1 3 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 6 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 16 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447531

>  <DATABASE_ID>
DB03217

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

$$$$
DB02619
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -4.614 -1.1714 -6.2603 0
M  V30 2 C -5.5307 -0.8178 -4.5799 0
M  V30 3 C -4.7143 -1.3041 -3.3925 0
M  V30 4 C -3.5084 -0.4094 -3.0867 0
M  V30 5 C -2.7574 -0.898 -1.846 0
M  V30 6 C -1.5546 -0.0052 -1.5361 0
M  V30 7 C -0.8034 -0.4943 -0.2967 0
M  V30 8 C 0.3985 0.3991 0.0137 0
M  V30 9 C 1.1505 -0.0906 1.2524 0
M  V30 10 C 2.3517 0.8036 1.5637 0
M  V30 11 C 3.1044 0.3133 2.8015 0
M  V30 12 C 4.3029 1.2069 3.1132 0
M  V30 13 C 5.0584 0.7249 4.3435 0
M  V30 14 O 6.1559 1.5959 4.579 0
M  V30 15 H -6.4802 -1.3566 -4.6443 0
M  V30 16 H -5.7304 0.2563 -4.5387 0
M  V30 17 H -4.3812 -2.3368 -3.5519 0
M  V30 18 H -5.369 -1.3153 -2.5121 0
M  V30 19 H -3.8484 0.621 -2.926 0
M  V30 20 H -2.8211 -0.3933 -3.9398 0
M  V30 21 H -2.4186 -1.9289 -2.0046 0
M  V30 22 H -3.4372 -0.9095 -0.9853 0
M  V30 23 H -1.8938 1.0256 -1.3771 0
M  V30 24 H -0.8748 0.0069 -2.3966 0
M  V30 25 H -0.4638 -1.5249 -0.4561 0
M  V30 26 H -1.4835 -0.5072 0.5637 0
M  V30 27 H 0.0585 1.4296 0.174 0
M  V30 28 H 1.078 0.4129 -0.8469 0
M  V30 29 H 1.491 -1.1207 1.0918 0
M  V30 30 H 0.4706 -0.1052 2.113 0
M  V30 31 H 2.0108 1.8336 1.7251 0
M  V30 32 H 3.0311 0.819 0.7028 0
M  V30 33 H 3.4461 -0.7162 2.6398 0
M  V30 34 H 2.4249 0.2971 3.6624 0
M  V30 35 H 3.9743 2.2417 3.2713 0
M  V30 36 H 4.987 1.2375 2.256 0
M  V30 37 H 4.4119 0.7328 5.2269 0
M  V30 38 H 5.444 -0.2883 4.1929 0
M  V30 39 H 6.6196 1.264 5.3666 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 2 15
M  V30 15 1 2 16
M  V30 16 1 3 17
M  V30 17 1 3 18
M  V30 18 1 4 19
M  V30 19 1 4 20
M  V30 20 1 5 21
M  V30 21 1 5 22
M  V30 22 1 6 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 7 26
M  V30 26 1 8 27
M  V30 27 1 8 28
M  V30 28 1 9 29
M  V30 29 1 9 30
M  V30 30 1 10 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 11 34
M  V30 34 1 12 35
M  V30 35 1 12 36
M  V30 36 1 13 37
M  V30 37 1 13 38
M  V30 38 1 14 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
137895

>  <DATABASE_ID>
DB02619

>  <SMILES>
[H]OCCCCCCCCCCCCBr

$$$$
DB03143
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8298 2.294 -2.9064 0
M  V30 2 C -2.259 1.0168 -3.1512 0
M  V30 3 C -1.3308 0.6338 -2.0041 0
M  V30 4 C -2.0836 0.4876 -0.6776 0
M  V30 5 C -1.2057 -0.0417 0.4613 0
M  V30 6 C -0.0861 0.9226 0.8599 0
M  V30 7 C 0.658 0.4956 2.1296 0
M  V30 8 C 1.3384 -0.8754 2.0735 0
M  V30 9 C 2.3914 -0.9879 0.9709 0
M  V30 10 C 3.1172 -2.3232 1.0317 0
M  V30 11 H -3.4073 2.498 -3.6616 0
M  V30 12 H -1.6954 1.0657 -4.0882 0
M  V30 13 H -3.0654 0.2852 -3.2645 0
M  V30 14 H -0.8283 -0.3084 -2.2501 0
M  V30 15 H -0.5616 1.4072 -1.9007 0
M  V30 16 H -2.9195 -0.2093 -0.8159 0
M  V30 17 H -2.5204 1.4498 -0.3845 0
M  V30 18 H -0.7847 -1.0098 0.1674 0
M  V30 19 H -1.848 -0.2247 1.3315 0
M  V30 20 H -0.515 1.9169 1.0371 0
M  V30 21 H 0.6282 1.037 0.038 0
M  V30 22 H -0.0462 0.498 2.9709 0
M  V30 23 H 1.4135 1.2571 2.3603 0
M  V30 24 H 0.5865 -1.6636 1.9519 0
M  V30 25 H 1.8163 -1.0556 3.0448 0
M  V30 26 H 1.9233 -0.8896 -0.0142 0
M  V30 27 H 3.122 -0.1767 1.0688 0
M  V30 28 H 3.8632 -2.3855 0.2334 0
M  V30 29 H 3.6335 -2.4463 1.9891 0
M  V30 30 H 2.4172 -3.1556 0.9087 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 1 11
M  V30 11 1 2 12
M  V30 12 1 2 13
M  V30 13 1 3 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 10 29
M  V30 29 1 10 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8914

>  <DATABASE_ID>
DB03143

>  <SMILES>
CCCCCCCCCO

$$$$
DB03366
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.4603 0.3836 1.3048 0
M  V30 2 C -1.1426 -0.2144 0.3556 0
M  V30 3 C 0.8028 0.5435 0.7969 0
M  V30 4 N -0.3688 -0.447 -0.7456 0
M  V30 5 C 0.8827 0.034 -0.4773 0
M  V30 6 H -2.1848 -0.5001 0.4068 0
M  V30 7 H 1.5857 1.0164 1.3756 0
M  V30 8 H -0.6731 -0.8938 -1.5995 0
M  V30 9 H 1.6922 -0.0254 -1.1902 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 5
M  V30 6 1 2 6
M  V30 7 1 3 7
M  V30 8 1 4 8
M  V30 9 1 5 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
795

>  <DATABASE_ID>
DB03366

>  <SMILES>
N1C=CN=C1

$$$$
DB02855
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.8626 3.3704 3.4489 0
M  V30 2 C -4.1735 2.6022 2.793 0
M  V30 3 O -3.3778 1.7132 3.4249 0
M  V30 4 C -4.1668 2.5026 1.2624 0 CFG=1
M  V30 5 N -3.205 1.5295 0.7405 0
M  V30 6 C -5.5141 1.9824 0.7607 0
M  V30 7 C -1.8661 1.8389 0.6633 0
M  V30 8 C -3.8667 0.3304 0.2534 0
M  V30 9 C -5.3082 0.4707 0.7179 0
M  V30 10 O -1.4429 2.9512 0.9966 0
M  V30 11 C -0.8965 0.7336 0.1887 0 CFG=1
M  V30 12 N 0.2633 1.3966 -0.4005 0
M  V30 13 C -0.5178 -0.21 1.3626 0 CFG=2
M  V30 14 C 0.9175 0.9262 -1.5067 0
M  V30 15 C 0.3615 0.4854 2.4266 0
M  V30 16 C 0.1488 -1.4856 0.8342 0
M  V30 17 O 0.5642 -0.0685 -2.1362 0
M  V30 18 C 2.0915 1.7777 -1.9368 0
M  V30 19 C 0.5888 -0.3603 3.6731 0
M  V30 20 C 3.0946 0.9551 -2.7397 0 CFG=2
M  V30 21 O 2.5248 0.4815 -3.9629 0
M  V30 22 C 3.6993 -0.1845 -1.8968 0
M  V30 23 O 3.7808 -0.147 -0.6735 0
M  V30 24 N 4.1814 -1.2158 -2.6743 0
M  V30 25 C 4.8055 -2.399 -2.1276 0
M  V30 26 C 3.8858 -3.6162 -2.1865 0
M  V30 27 C 2.6719 -3.4915 -1.2779 0
M  V30 28 H -3.4774 1.9397 4.3726 0
M  V30 29 H -3.9334 3.499 0.8712 0
M  V30 30 H -6.3638 2.2654 1.389 0
M  V30 31 H -5.7 2.3523 -0.255 0
M  V30 32 H -3.389 -0.5739 0.6367 0
M  V30 33 H -3.799 0.3312 -0.8398 0
M  V30 34 H -6.0145 -0.0371 0.0556 0
M  V30 35 H -5.4218 0.0512 1.7247 0
M  V30 36 H -1.3916 0.1613 -0.603 0
M  V30 37 H 0.5446 2.2718 0.0319 0
M  V30 38 H -1.4462 -0.5187 1.8599 0
M  V30 39 H 1.3364 0.7526 2.002 0
M  V30 40 H -0.114 1.4201 2.744 0
M  V30 41 H 0.2283 -2.2441 1.6191 0
M  V30 42 H -0.4379 -1.9271 0.0219 0
M  V30 43 H 1.1571 -1.2841 0.46 0
M  V30 44 H 2.5711 2.2164 -1.0544 0
M  V30 45 H 1.6892 2.5902 -2.5527 0
M  V30 46 H 1.125 0.2234 4.4284 0
M  V30 47 H -0.3621 -0.6833 4.1081 0
M  V30 48 H 1.1913 -1.2463 3.4543 0
M  V30 49 H 3.9322 1.6037 -3.0217 0
M  V30 50 H 1.7271 -0.03 -3.7011 0
M  V30 51 H 4.0378 -1.1376 -3.6775 0
M  V30 52 H 5.1322 -2.2124 -1.0991 0
M  V30 53 H 5.6976 -2.5884 -2.7336 0
M  V30 54 H 3.5476 -3.781 -3.2164 0
M  V30 55 H 4.4571 -4.503 -1.8885 0
M  V30 56 H 2.089 -4.4178 -1.2985 0
M  V30 57 H 2.9727 -3.3032 -0.2425 0
M  V30 58 H 2.0153 -2.6785 -1.6016 0
M  V30 END ATOM
M  V30 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 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 8 9
M  V30 28 1 3 28
M  V30 29 1 4 29
M  V30 30 1 6 30
M  V30 31 1 6 31
M  V30 32 1 8 32
M  V30 33 1 8 33
M  V30 34 1 9 34
M  V30 35 1 9 35
M  V30 36 1 11 36
M  V30 37 1 12 37
M  V30 38 1 13 38
M  V30 39 1 15 39
M  V30 40 1 15 40
M  V30 41 1 16 41
M  V30 42 1 16 42
M  V30 43 1 16 43
M  V30 44 1 18 44
M  V30 45 1 18 45
M  V30 46 1 19 46
M  V30 47 1 19 47
M  V30 48 1 19 48
M  V30 49 1 20 49
M  V30 50 1 21 50
M  V30 51 1 24 51
M  V30 52 1 25 52
M  V30 53 1 25 53
M  V30 54 1 26 54
M  V30 55 1 26 55
M  V30 56 1 27 56
M  V30 57 1 27 57
M  V30 58 1 27 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 11 13 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287408

>  <DATABASE_ID>
DB02855

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

$$$$
DB03381
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.2491 -6.7279 -4.9457 0
M  V30 2 C -3.9055 -6.2473 -3.8703 0
M  V30 3 C -4.308 -4.8704 -3.4135 0
M  V30 4 C -3.0751 -4.0678 -3.0141 0
M  V30 5 C -3.4528 -2.6601 -2.5526 0
M  V30 6 C -2.2156 -1.8551 -2.1515 0
M  V30 7 C -2.5938 -0.4466 -1.6899 0
M  V30 8 C -1.3558 0.3588 -1.289 0
M  V30 9 C -1.7375 1.7657 -0.8234 0
M  V30 10 C -0.5291 2.6563 -0.52 0
M  V30 11 C 0.2943 2.178 0.679 0
M  V30 12 C 1.4197 3.1643 1.0035 0
M  V30 13 C 2.208 2.7993 2.266 0
M  V30 14 C 3.0304 1.5164 2.1188 0
M  V30 15 C 3.8212 1.1541 3.3804 0
M  V30 16 C 4.945 2.1406 3.7007 0
M  V30 17 C 5.7722 1.6714 4.888 0
M  V30 18 H -3.3073 -6.8367 -3.1543 0
M  V30 19 H -4.9892 -4.9848 -2.5639 0
M  V30 20 H -4.849 -4.3728 -4.2254 0
M  V30 21 H -2.3841 -4.0078 -3.8642 0
M  V30 22 H -2.5381 -4.5893 -2.2118 0
M  V30 23 H -4.1408 -2.7251 -1.7009 0
M  V30 24 H -3.9843 -2.1396 -3.3586 0
M  V30 25 H -1.5276 -1.7901 -3.0032 0
M  V30 26 H -1.6842 -2.3756 -1.3455 0
M  V30 27 H -3.2813 -0.5112 -0.8377 0
M  V30 28 H -3.1256 0.0732 -2.496 0
M  V30 29 H -0.6703 0.427 -2.1422 0
M  V30 30 H -0.8282 -0.1717 -0.4886 0
M  V30 31 H -2.3788 1.7012 0.0641 0
M  V30 32 H -2.3316 2.2528 -1.6067 0
M  V30 33 H -0.896 3.671 -0.3207 0
M  V30 34 H 0.1119 2.7215 -1.4074 0
M  V30 35 H 0.7208 1.1946 0.4597 0
M  V30 36 H -0.3592 2.066 1.5522 0
M  V30 37 H 0.9877 4.1622 1.1504 0
M  V30 38 H 2.1047 3.2397 0.1503 0
M  V30 39 H 1.5198 2.7042 3.1147 0
M  V30 40 H 2.8755 3.6383 2.4918 0
M  V30 41 H 3.7167 1.6105 1.2688 0
M  V30 42 H 2.3627 0.6768 1.896 0
M  V30 43 H 4.2542 0.1564 3.2354 0
M  V30 44 H 3.1376 1.0795 4.2349 0
M  V30 45 H 5.6001 2.2554 2.8296 0
M  V30 46 H 4.5324 3.1282 3.9318 0
M  V30 47 H 6.5678 2.3914 5.1036 0
M  V30 48 H 5.1511 1.5726 5.784 0
M  V30 49 H 6.2381 0.7022 4.6836 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 2 18
M  V30 18 1 3 19
M  V30 19 1 3 20
M  V30 20 1 4 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 5 24
M  V30 24 1 6 25
M  V30 25 1 6 26
M  V30 26 1 7 27
M  V30 27 1 7 28
M  V30 28 1 8 29
M  V30 29 1 8 30
M  V30 30 1 9 31
M  V30 31 1 9 32
M  V30 32 1 10 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 11 36
M  V30 36 1 12 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 14 42
M  V30 42 1 15 43
M  V30 43 1 15 44
M  V30 44 1 16 45
M  V30 45 1 16 46
M  V30 46 1 17 47
M  V30 47 1 17 48
M  V30 48 1 17 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
984

>  <DATABASE_ID>
DB03381

>  <SMILES>
CCCCCCCCCCCCCCCC=O

$$$$
DB03236
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 -1.9193 -1.9962 -3.6878 0
M  V30 2 C -1.456 -2.0644 -2.5591 0
M  V30 3 O -1.414 -3.2507 -1.9156 0
M  V30 4 C -0.9463 -0.9047 -1.6973 0 CFG=1
M  V30 5 N -0.228 0.0563 -2.5506 0
M  V30 6 C -2.1552 -0.3024 -0.9657 0
M  V30 7 C -1.8676 0.9113 -0.0865 0
M  V30 8 N -0.9094 0.638 0.9631 0
M  V30 9 C 0.4177 0.9986 0.8509 0
M  V30 10 O 0.8743 1.5592 -0.1397 0
M  V30 11 C 1.2353 0.6438 2.0746 0
M  V30 12 C 2.7212 0.8835 1.8401 0
M  V30 13 N 3.4923 0.5426 3.0369 0
M  V30 14 H -1.7417 -3.8833 -2.5887 0
M  V30 15 H -0.2242 -1.3137 -0.9817 0
M  V30 16 H -0.8779 0.5066 -3.1931 0
M  V30 17 H 0.1821 0.792 -1.9636 0
M  V30 18 H -2.9244 -0.0198 -1.6972 0
M  V30 19 H -2.6095 -1.0854 -0.3431 0
M  V30 20 H -1.5308 1.7596 -0.6915 0
M  V30 21 H -2.7932 1.2205 0.4118 0
M  V30 22 H -1.2282 0.185 1.8112 0
M  V30 23 H 1.0552 -0.4095 2.3216 0
M  V30 24 H 0.8739 1.2543 2.9111 0
M  V30 25 H 2.909 1.9304 1.5758 0
M  V30 26 H 3.0721 0.2687 1.0037 0
M  V30 27 H 4.4845 0.6701 2.8351 0
M  V30 28 H 3.275 1.2036 3.7823 0
M  V30 END ATOM
M  V30 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 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 11 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
46936619

>  <DATABASE_ID>
DB03236

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

$$$$
DB03025
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 -2.2143 1.2976 -1.1448 0
M  V30 2 C -1.6169 0.0375 -1.426 0 CFG=2
M  V30 3 C -2.7282 -0.9231 -1.7327 0
M  V30 4 C -0.7999 -0.4206 -0.2136 0
M  V30 5 C -2.8691 -1.5776 -2.893 0
M  V30 6 C 0.373 0.5223 0.0781 0
M  V30 7 C 1.1961 0.0319 1.2711 0
M  V30 8 C 2.367 0.9705 1.5621 0
M  V30 9 C 3.1877 0.4864 2.7469 0
M  V30 10 H -2.7886 1.5085 -1.9008 0
M  V30 11 H -0.9569 0.165 -2.2921 0
M  V30 12 H -3.4619 -1.0823 -0.9444 0
M  V30 13 H -1.4434 -0.4592 0.6753 0
M  V30 14 H -0.4169 -1.4343 -0.3862 0
M  V30 15 H -2.1649 -1.4543 -3.7101 0
M  V30 16 H -3.7003 -2.2596 -3.0466 0
M  V30 17 H -0.0018 1.5318 0.2852 0
M  V30 18 H 1.0163 0.5909 -0.8075 0
M  V30 19 H 1.5759 -0.9763 1.066 0
M  V30 20 H 0.553 -0.0388 2.1569 0
M  V30 21 H 3.0151 1.0418 0.6809 0
M  V30 22 H 1.9926 1.9792 1.7722 0
M  V30 23 H 4.0194 1.1721 2.9373 0
M  V30 24 H 2.5757 0.4348 3.6532 0
M  V30 25 H 3.604 -0.5077 2.5559 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 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 1 10
M  V30 10 1 2 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 9 25
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>
2724898

>  <DATABASE_ID>
DB03025

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

$$$$
DB03175
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2978 -1.788 0.1489 0
M  V30 2 C -0.7686 -0.6209 -0.5096 0
M  V30 3 C 0.3399 0.4208 -0.5754 0
M  V30 4 C 0.7663 0.9008 0.8047 0
M  V30 5 H -1.0334 -2.4238 0.1635 0
M  V30 6 H -1.6374 -0.2351 0.0334 0
M  V30 7 H -1.0816 -0.8991 -1.5208 0
M  V30 8 H 1.2149 -0.005 -1.0799 0
M  V30 9 H -0.0016 1.2783 -1.1656 0
M  V30 10 H 1.5443 1.6655 0.7143 0
M  V30 11 H -0.0789 1.3392 1.3449 0
M  V30 12 H 1.1698 0.0796 1.4052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1031

>  <DATABASE_ID>
DB03175

>  <SMILES>
CCCO

$$$$
DB03056
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 N -0.4711 -0.5496 0.2355 0
M  V30 2 C 0.6548 0.3232 0.6371 0
M  V30 3 C -0.5076 -0.8927 -1.1927 0
M  V30 4 C -1.7666 -0.009 0.6773 0
M  V30 5 C 0.8113 1.6306 -0.1599 0
M  V30 6 C 1.988 -0.4481 0.6285 0
M  V30 7 C -1.5891 -1.9386 -1.4766 0
M  V30 8 C -2.8929 -1.0195 0.4507 0
M  V30 9 C 2.0008 2.4384 0.361 0
M  V30 10 C 3.1291 0.4434 1.1181 0
M  V30 11 C -2.9579 -1.4625 -1.0054 0
M  V30 12 N 3.2457 1.6695 0.3253 0
M  V30 13 H 0.486 0.5996 1.6884 0
M  V30 14 H -0.7009 -0.0056 -1.8084 0
M  V30 15 H 0.4485 -1.3143 -1.5181 0
M  V30 16 H -1.7347 0.2179 1.7499 0
M  V30 17 H -2.0035 0.9252 0.1532 0
M  V30 18 H -0.0944 2.2422 -0.0814 0
M  V30 19 H 0.9698 1.4209 -1.2247 0
M  V30 20 H 1.9169 -1.3309 1.2757 0
M  V30 21 H 2.2308 -0.8067 -0.3787 0
M  V30 22 H -1.6232 -2.1528 -2.5508 0
M  V30 23 H -1.3335 -2.8785 -0.9708 0
M  V30 24 H -2.7341 -1.8956 1.0924 0
M  V30 25 H -3.8515 -0.5777 0.7457 0
M  V30 26 H 2.1251 3.3373 -0.2531 0
M  V30 27 H 1.8074 2.7849 1.3837 0
M  V30 28 H 4.0737 -0.1079 1.0541 0
M  V30 29 H 2.9882 0.6976 2.1758 0
M  V30 30 H -3.6966 -2.2628 -1.1234 0
M  V30 31 H -3.2887 -0.6231 -1.6293 0
M  V30 32 H 3.4557 1.4194 -0.6415 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 1 2 13
M  V30 15 1 3 14
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
78607

>  <DATABASE_ID>
DB03056

>  <SMILES>
C1CCN(CC1)C1CCNCC1

$$$$
DB02906
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 -0.4705 2.5903 -2.1975 0
M  V30 2 C -0.1984 1.7038 -1.3974 0
M  V30 3 C -0.3696 0.2216 -1.6688 0 CFG=2
M  V30 4 C 0.3513 1.9719 -0.0197 0
M  V30 5 C 0.4372 -0.4133 -0.5006 0
M  V30 6 C 0.0606 -0.1579 -3.0763 0
M  V30 7 C 0.2087 0.601 0.6763 0 CFG=2
M  V30 8 C -0.0455 -1.8441 -0.2185 0
M  V30 9 C 1.9524 -0.5062 -0.8111 0
M  V30 10 C -1.1717 0.5161 1.3912 0
M  V30 11 C -1.1364 -0.1064 2.7933 0
M  V30 12 O -0.524 0.7539 3.7276 0
M  V30 13 O -0.426 -1.3178 2.8123 0
M  V30 14 H -1.4378 0.0011 -1.5485 0
M  V30 15 H -0.2004 2.7752 0.4739 0
M  V30 16 H 1.4023 2.2617 -0.1132 0
M  V30 17 H -0.6206 0.2832 -3.8126 0
M  V30 18 H 0.0457 -1.2427 -3.2168 0
M  V30 19 H 1.0628 0.2135 -3.3144 0
M  V30 20 H 1.0081 0.5049 1.4199 0
M  V30 21 H 0.4937 -2.2816 0.6275 0
M  V30 22 H 0.1329 -2.4938 -1.0832 0
M  V30 23 H -1.1166 -1.896 -0.0054 0
M  V30 24 H 2.5096 -0.8274 0.0765 0
M  V30 25 H 2.3746 0.4493 -1.1371 0
M  V30 26 H 2.1546 -1.238 -1.6013 0
M  V30 27 H -1.599 1.5202 1.5041 0
M  V30 28 H -1.8808 -0.0463 0.7765 0
M  V30 29 H -2.1629 -0.2914 3.1279 0
M  V30 30 H 0.3309 1.0147 3.3511 0
M  V30 31 H -0.6464 -1.7259 3.6672 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 5 7
M  V30 14 1 3 14
M  V30 15 1 4 15
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 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 12 30
M  V30 31 1 13 31
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>
5287884

>  <DATABASE_ID>
DB02906

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

$$$$
DB02839
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 1.7287 2.2792 -1.4142 0
M  V30 2 C 1.5419 1.5911 -0.4285 0
M  V30 3 O 2.3216 1.7259 0.6646 0
M  V30 4 C 0.4939 0.5537 -0.2687 0
M  V30 5 C 0.3233 -0.2127 0.894 0
M  V30 6 C -0.3675 0.3416 -1.3559 0
M  V30 7 O 1.1077 -0.0853 2.0092 0
M  V30 8 C -0.6866 -1.1727 0.9722 0
M  V30 9 C -1.3785 -0.6188 -1.2783 0
M  V30 10 C -1.5296 -1.3669 -0.1167 0
M  V30 11 O -2.5292 -2.2931 -0.0849 0
M  V30 12 H 2.948 2.4364 0.397 0
M  V30 13 H -0.2563 0.9231 -2.2694 0
M  V30 14 H 1.7702 0.6143 1.8248 0
M  V30 15 H -0.7975 -1.7523 1.8831 0
M  V30 16 H -2.045 -0.7821 -2.1211 0
M  V30 17 H -2.5163 -2.736 0.78 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1491

>  <DATABASE_ID>
DB02839

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

$$$$
DB03360
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6499 -2.515 0.157 0
M  V30 2 C 0.792 -1.69 -0.1217 0
M  V30 3 O -0.3046 -2.0682 -0.8065 0
M  V30 4 C 0.8359 -0.2037 0.2574 0 CFG=1
M  V30 5 N -0.3177 0.5832 -0.1937 0
M  V30 6 C 0.7821 -0.0603 1.78 0
M  V30 7 C -0.5359 1.1073 -1.4461 0
M  V30 8 C -1.2371 0.8556 0.8962 0
M  V30 9 C -0.7149 0.0329 2.0636 0
M  V30 10 O -1.519 1.8007 -1.7058 0
M  V30 11 C 0.5031 0.8202 -2.499 0
M  V30 12 H -0.1875 -3.0293 -0.9557 0
M  V30 13 H 1.7547 0.2144 -0.1651 0
M  V30 14 H 1.2541 -0.8836 2.3243 0
M  V30 15 H 1.2686 0.875 2.0832 0
M  V30 16 H -2.2611 0.5924 0.6138 0
M  V30 17 H -1.1968 1.9291 1.113 0
M  V30 18 H -0.938 0.4891 3.0321 0
M  V30 19 H -1.1607 -0.9687 2.0477 0
M  V30 20 H 1.4493 1.2957 -2.228 0
M  V30 21 H 0.6467 -0.2553 -2.6191 0
M  V30 22 H 0.1711 1.2296 -3.4578 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 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 9
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 8 16
M  V30 17 1 8 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 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
66141

>  <DATABASE_ID>
DB03360

>  <SMILES>
[H][C@]1(CCCN1C(C)=O)C(O)=O

$$$$
DB03197
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.6196 1.2694 0.4759 0
M  V30 2 C -1.4018 1.3559 0.6023 0
M  V30 3 N -0.8082 2.4466 1.2178 0
M  V30 4 C -0.5444 0.2535 0.0767 0
M  V30 5 C 0.4802 2.4768 1.3191 0
M  V30 6 N -1.1173 -0.8246 -0.5307 0
M  V30 7 C 0.8287 0.3989 0.2446 0
M  V30 8 N 1.3318 1.527 0.8738 0
M  V30 9 N 1.0834 3.5249 1.9128 0
M  V30 10 C -0.2457 -1.769 -0.9718 0
M  V30 11 N 1.6919 -0.5462 -0.1974 0
M  V30 12 C 1.1285 -1.6232 -0.8037 0
M  V30 13 C -0.8127 -2.9875 -1.653 0
M  V30 14 O -2.236 -2.9346 -1.7194 0
M  V30 15 H 2.3316 1.5772 0.9666 0
M  V30 16 H 2.0798 3.6181 2.0281 0
M  V30 17 H 0.4897 4.2669 2.2654 0
M  V30 18 H 1.8273 -2.3764 -1.1552 0
M  V30 19 H -0.5338 -3.8895 -1.1003 0
M  V30 20 H -0.4294 -3.0575 -2.6753 0
M  V30 21 H -2.4962 -2.0912 -1.2911 0
M  V30 END ATOM
M  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 7 8
M  V30 15 1 11 12
M  V30 16 1 8 15
M  V30 17 1 9 16
M  V30 18 1 9 17
M  V30 19 1 12 18
M  V30 20 1 13 19
M  V30 21 1 13 20
M  V30 22 1 14 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
69736

>  <DATABASE_ID>
DB03197

>  <SMILES>
NC1=NC(=O)C2=NC(CO)=CN=C2N1

$$$$
DB02646
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5189 0.3036 -1.8229 0
M  V30 2 N 1.409 0.1744 -0.5986 0
M  V30 3 C 0.0649 0.5904 -0.1079 0
M  V30 4 C -0.6176 -0.5695 0.5878 0
M  V30 5 H 0.2284 1.4184 0.5879 0
M  V30 6 H -0.5384 0.95 -0.9476 0
M  V30 7 H -0.7675 -1.4106 -0.0978 0
M  V30 8 H -0.0242 -0.9309 1.4349 0
M  V30 9 H -1.597 -0.2615 0.967 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 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>
79124

>  <DATABASE_ID>
DB02646

>  <SMILES>
CCN=O

$$$$
DB03288
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 2.5514 5.7477 4.4682 0
M  V30 2 C 1.7874 4.2031 4.4646 0
M  V30 3 C 1.7245 3.4739 3.2733 0
M  V30 4 C 1.2449 3.7042 5.6469 0
M  V30 5 C 1.0989 2.2125 3.2819 0
M  V30 6 C 0.6189 2.4538 5.675 0
M  V30 7 C 0.5631 1.7343 4.4759 0
M  V30 8 C 0.8581 1.2223 2.2886 0
M  V30 9 N 0.0198 0.5016 4.2046 0
M  V30 10 C 0.187 0.1642 2.8789 0
M  V30 11 C -0.3031 -1.0919 2.3582 0
M  V30 12 O -0.894 -1.9061 3.0617 0
M  V30 13 N -0.0637 -1.3055 1.03 0
M  V30 14 C -0.5153 -2.4909 0.3245 0
M  V30 15 C 0.1436 -2.5947 -1.0762 0 CFG=1
M  V30 16 O -0.4205 -3.6327 -1.8563 0
M  V30 17 N 0.1208 -1.3014 -1.7701 0
M  V30 18 C -1.1792 -0.9052 -2.3124 0
M  V30 19 C 1.2693 -1.1073 -2.6684 0
M  V30 20 C -1.3862 0.6153 -2.3215 0
M  V30 21 C -1.5069 -1.2793 -3.7618 0
M  V30 22 C 2.6212 -0.9698 -1.9374 0
M  V30 23 C -2.6104 0.8249 -3.213 0
M  V30 24 C -2.7419 -0.4369 -4.0679 0
M  V30 25 O 2.5422 0.0061 -0.8973 0
M  V30 26 H 2.1485 3.8698 2.356 0
M  V30 27 H 1.3043 4.288 6.5625 0
M  V30 28 H 0.1945 2.0625 6.5942 0
M  V30 29 H 1.1521 1.2913 1.2487 0
M  V30 30 H -0.4457 -0.096 4.8754 0
M  V30 31 H 0.3912 -0.5968 0.461 0
M  V30 32 H -1.6082 -2.4491 0.2542 0
M  V30 33 H -0.2779 -3.3802 0.9201 0
M  V30 34 H 1.1766 -2.8961 -0.8799 0
M  V30 35 H -1.38 -3.4932 -1.8594 0
M  V30 36 H -1.977 -1.3072 -1.6728 0
M  V30 37 H 1.1412 -0.1718 -3.2245 0
M  V30 38 H 1.3325 -1.9135 -3.4091 0
M  V30 39 H -0.5324 1.146 -2.7571 0
M  V30 40 H -1.5431 1.0167 -1.3145 0
M  V30 41 H -0.7048 -0.9957 -4.4524 0
M  V30 42 H -1.7031 -2.3471 -3.8936 0
M  V30 43 H 2.948 -1.9173 -1.5003 0
M  V30 44 H 3.388 -0.6465 -2.6493 0
M  V30 45 H -2.493 1.7201 -3.8325 0
M  V30 46 H -3.5127 0.9626 -2.6065 0
M  V30 47 H -3.6494 -0.9822 -3.7827 0
M  V30 48 H -2.8194 -0.2039 -5.1344 0
M  V30 49 H 3.426 0.0548 -0.4933 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 6 7
M  V30 26 1 9 10
M  V30 27 1 23 24
M  V30 28 1 3 26
M  V30 29 1 4 27
M  V30 30 1 6 28
M  V30 31 1 8 29
M  V30 32 1 9 30
M  V30 33 1 13 31
M  V30 34 1 14 32
M  V30 35 1 14 33
M  V30 36 1 15 34
M  V30 37 1 16 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 40 1 19 38
M  V30 41 1 20 39
M  V30 42 1 20 40
M  V30 43 1 21 41
M  V30 44 1 21 42
M  V30 45 1 22 43
M  V30 46 1 22 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 25 49
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>
46936633

>  <DATABASE_ID>
DB03288

>  <SMILES>
[H][C@@](O)(CNC(=O)C1=CC2=CC(Cl)=CC=C2N1)N(CCO)C1CCCC1

$$$$
DB02652
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6447 2.5071 0.8612 0
M  V30 2 C 0.6924 2.4089 0.0937 0
M  V30 3 N -0.2069 3.421 -0.0843 0
M  V30 4 N 0.4208 1.3024 -0.6562 0
M  V30 5 O -5.0E-4 4.5993 0.6653 0
M  V30 6 C 1.2785 0.1184 -0.6008 0 CFG=2
M  V30 7 C 2.3987 0.2941 -1.6209 0
M  V30 8 C 0.519 -1.1702 -0.9386 0
M  V30 9 O 2.3083 0.8447 -2.7085 0
M  V30 10 O 3.5525 -0.2954 -1.248 0
M  V30 11 C -0.6056 -1.4824 0.0213 0
M  V30 12 C -0.3353 -1.7923 1.3614 0
M  V30 13 C -1.9372 -1.4733 -0.4171 0
M  V30 14 C -1.3765 -2.0763 2.2464 0
M  V30 15 C -2.9767 -1.7591 0.4696 0
M  V30 16 C -2.6964 -2.0587 1.801 0
M  V30 17 H -1.0815 3.3341 -0.5822 0
M  V30 18 H -0.2211 1.3926 -1.4294 0
M  V30 19 H 0.7917 4.3649 1.1972 0
M  V30 20 H 1.7286 0.0663 0.3976 0
M  V30 21 H 1.2099 -2.0238 -0.9455 0
M  V30 22 H 0.1219 -1.1076 -1.961 0
M  V30 23 H 4.1794 -0.0789 -1.9701 0
M  V30 24 H 0.6882 -1.8141 1.7294 0
M  V30 25 H -2.1777 -1.2463 -1.453 0
M  V30 26 H -1.1569 -2.3112 3.2847 0
M  V30 27 H -4.0063 -1.7498 0.1216 0
M  V30 28 H -3.506 -2.2804 2.4914 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446056

>  <DATABASE_ID>
DB02652

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

$$$$
DB03257
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 -0.5501 -1.415 2.9891 0
M  V30 2 C -0.1489 -1.859 1.921 0
M  V30 3 O 0.9712 -2.6079 1.7559 0
M  V30 4 C -0.8514 -1.5985 0.6142 0 CFG=1
M  V30 5 C 1.7285 -2.7989 2.9522 0
M  V30 6 C -0.0015 -0.7661 -0.3258 0 CFG=1
M  V30 7 C -1.1284 -2.8307 -0.2236 0
M  V30 8 O -0.5948 -0.9712 -1.6239 0
M  V30 9 C 0.0857 0.7413 0.0196 0 CFG=1
M  V30 10 C -1.171 -2.2884 -1.6496 0 CFG=1
M  V30 11 N 1.1506 1.3506 -0.7784 0
M  V30 12 C -1.2378 1.4989 -0.2115 0
M  V30 13 C -0.447 -3.2147 -2.625 0
M  V30 14 C 2.4648 1.323 -0.376 0
M  V30 15 C -1.2031 2.9939 0.1769 0
M  V30 16 O 0.5184 -2.9532 -3.3232 0
M  V30 17 O -1.0084 -4.4424 -2.6821 0
M  V30 18 O 2.8411 0.8144 0.6747 0
M  V30 19 C 3.4167 1.9398 -1.363 0
M  V30 20 C -0.9124 3.2057 1.6633 0
M  V30 21 C -2.5384 3.6509 -0.185 0
M  V30 22 H -1.8104 -1.1132 0.8279 0
M  V30 23 H 2.6172 -3.3839 2.7002 0
M  V30 24 H 2.0517 -1.8359 3.3598 0
M  V30 25 H 1.1431 -3.3567 3.6896 0
M  V30 26 H 1.0157 -1.1777 -0.3821 0
M  V30 27 H -2.0752 -3.3079 0.0522 0
M  V30 28 H -0.3524 -3.5964 -0.1085 0
M  V30 29 H 0.3761 0.8227 1.0728 0
M  V30 30 H -2.2015 -2.1724 -2.0027 0
M  V30 31 H 0.9289 1.6363 -1.7245 0
M  V30 32 H -2.0434 1.0139 0.3514 0
M  V30 33 H -1.5125 1.4282 -1.2723 0
M  V30 34 H -0.4204 3.4996 -0.4015 0
M  V30 35 H -0.4613 -4.9153 -3.3453 0
M  V30 36 H 3.7507 1.1728 -2.0666 0
M  V30 37 H 4.2797 2.3473 -0.8294 0
M  V30 38 H 2.9359 2.752 -1.9156 0
M  V30 39 H 0.098 2.8771 1.9233 0
M  V30 40 H -1.6232 2.6558 2.2893 0
M  V30 41 H -0.9827 4.267 1.9255 0
M  V30 42 H -2.7469 3.545 -1.2548 0
M  V30 43 H -3.3677 3.1984 0.3692 0
M  V30 44 H -2.5209 4.7214 0.0455 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 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 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 8 10
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 9 29
M  V30 30 1 10 30
M  V30 31 1 11 31
M  V30 32 1 12 32
M  V30 33 1 12 33
M  V30 34 1 15 34
M  V30 35 1 17 35
M  V30 36 1 19 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 20 41
M  V30 42 1 21 42
M  V30 43 1 21 43
M  V30 44 1 21 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449201

>  <DATABASE_ID>
DB03257

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

$$$$
DB02821
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 -2.0034 -1.8491 0.231 0
M  V30 2 C -2.231 -0.635 0.0642 0
M  V30 3 O -3.2824 0.078 0.1904 0 CHG=-1
M  V30 4 C -1.0492 0.2782 -0.3807 0 CFG=1
M  V30 5 N -1.5189 1.7288 -0.2745 0 CHG=1
M  V30 6 C 0.2346 0.14 0.4175 0
M  V30 7 C 0.9406 -1.1932 0.1704 0
M  V30 8 O 2.2769 -1.1385 0.6932 0
M  V30 9 N 3.1379 -0.4573 -0.2709 0
M  V30 10 H -0.8773 0.1149 -1.4504 0
M  V30 11 H -1.3161 2.304 -1.0899 0
M  V30 12 H -2.5603 1.5796 -0.2092 0
M  V30 13 H -1.27 2.1634 0.6154 0
M  V30 14 H 0.911 0.9674 0.168 0
M  V30 15 H 0.0353 0.2372 1.4927 0
M  V30 16 H 0.4363 -2.0044 0.7027 0
M  V30 17 H 0.9646 -1.4573 -0.8939 0
M  V30 18 H 3.694 0.1297 0.3538 0
M  V30 19 H 3.7609 -1.2229 -0.5401 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 9 18
M  V30 18 1 9 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>
25246035

>  <DATABASE_ID>
DB02821

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

$$$$
DB02647
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.4314 -1.1927 -0.1589 0
M  V30 2 C -1.268 -0.1144 -0.7199 0
M  V30 3 N -0.2402 0.7704 -0.495 0
M  V30 4 C -2.2367 0.297 -1.7763 0
M  V30 5 C 0.7548 0.6147 0.438 0
M  V30 6 C -2.8623 -0.7032 -2.5315 0
M  V30 7 C -2.5541 1.642 -2.0113 0
M  V30 8 N 1.7242 1.5349 0.4945 0
M  V30 9 C 0.9338 -0.3949 1.4096 0
M  V30 10 C -3.7755 -0.3619 -3.5304 0
M  V30 11 C -3.4695 1.9785 -3.0116 0
M  V30 12 N 2.5206 1.1062 1.49 0
M  V30 13 C 2.0888 -0.0489 2.0641 0
M  V30 14 C -4.075 0.9782 -3.772 0
M  V30 15 C 2.7532 -0.7982 3.2369 0
M  V30 16 C 4.201 -1.1946 3.1232 0
M  V30 17 C 3.1305 -2.244 3.0563 0
M  V30 18 H -0.1137 1.5913 -1.0671 0
M  V30 19 H -2.637 -1.7512 -2.3433 0
M  V30 20 H -2.1237 2.4376 -1.4095 0
M  V30 21 H 0.3088 -1.2552 1.6022 0
M  V30 22 H -4.2554 -1.1422 -4.1159 0
M  V30 23 H -3.7193 3.0215 -3.192 0
M  V30 24 H 3.3431 1.6505 1.7246 0
M  V30 25 H -4.7896 1.2427 -4.5478 0
M  V30 26 H 2.3939 -0.5061 4.2196 0
M  V30 27 H 4.8104 -1.1513 4.0187 0
M  V30 28 H 4.7411 -0.9769 2.2091 0
M  V30 29 H 2.9422 -2.7171 2.099 0
M  V30 30 H 3.0099 -2.9066 3.9056 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 11 14
M  V30 18 1 12 13
M  V30 19 1 16 17
M  V30 20 1 3 18
M  V30 21 1 6 19
M  V30 22 1 7 20
M  V30 23 1 9 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 16 27
M  V30 30 1 16 28
M  V30 31 1 17 29
M  V30 32 1 17 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
449088

>  <DATABASE_ID>
DB02647

>  <SMILES>
O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1

$$$$
DB02780
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.0308 -1.5863 2.1419 0
M  V30 2 C 1.5284 -0.4256 0.8305 0
M  V30 3 C 0.4303 -0.1919 -0.229 0 CFG=2
M  V30 4 N 0.9977 0.5462 -1.3754 0
M  V30 5 C -0.7639 0.5929 0.3344 0
M  V30 6 C -1.9967 0.3923 -0.5022 0
M  V30 7 O -2.4016 -0.6584 -0.9716 0
M  V30 8 O -2.7108 1.526 -0.6514 0
M  V30 9 H 0.7997 -2.6382 1.3413 0
M  V30 10 H 2.4229 -0.8476 0.3586 0
M  V30 11 H 1.82 0.5205 1.2997 0
M  V30 12 H 0.0984 -1.1645 -0.6127 0
M  V30 13 H 1.4196 1.4215 -1.0638 0
M  V30 14 H 1.7491 0.0026 -1.8011 0
M  V30 15 H -0.526 1.6625 0.3937 0
M  V30 16 H -1.0291 0.2721 1.3471 0
M  V30 17 H -3.473 1.2504 -1.2021 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 1 9
M  V30 9 1 2 10
M  V30 10 1 2 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 8 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
87087973

>  <DATABASE_ID>
DB02780

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

$$$$
DB02884
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6627 2.0357 2.5843 0
M  V30 2 C 1.6428 2.6052 2.1479 0
M  V30 3 O 1.2635 3.8251 2.137 0 CHG=-1
M  V30 4 C 0.5605 1.7356 1.4348 0 CFG=1
M  V30 5 N -0.404 2.6745 0.7311 0 CHG=1
M  V30 6 C 1.147 0.7427 0.4354 0
M  V30 7 C 0.1195 -0.0963 -0.3542 0
M  V30 8 C 0.8561 -0.9882 -1.3702 0
M  V30 9 C -0.7665 -0.9518 0.5659 0
M  V30 10 C -0.1059 -1.8724 -2.1588 0
M  V30 11 C -1.72 -1.8446 -0.2263 0
M  V30 12 C -0.9774 -2.7141 -1.234 0
M  V30 13 H -0.0227 1.2393 2.217 0
M  V30 14 H -1.3899 2.4514 0.8488 0
M  V30 15 H -0.1889 3.5702 1.2429 0
M  V30 16 H -0.1278 2.8717 -0.2318 0
M  V30 17 H 1.7806 1.2896 -0.2762 0
M  V30 18 H 1.8232 0.0621 0.97 0
M  V30 19 H -0.5302 0.5823 -0.9221 0
M  V30 20 H 1.4247 -0.3643 -2.0703 0
M  V30 21 H 1.5833 -1.6241 -0.849 0
M  V30 22 H -0.1367 -1.5778 1.2107 0
M  V30 23 H -1.3627 -0.3123 1.2258 0
M  V30 24 H 0.4615 -2.5284 -2.8283 0
M  V30 25 H -0.744 -1.2438 -2.7922 0
M  V30 26 H -2.2853 -2.4815 0.4633 0
M  V30 27 H -2.4506 -1.2183 -0.7531 0
M  V30 28 H -0.3508 -3.439 -0.7 0
M  V30 29 H -1.6974 -3.2892 -1.8269 0
M  V30 END ATOM
M  V30 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 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 12
M  V30 13 1 4 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 6 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 9 23
M  V30 24 1 10 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 12 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
42555571

>  <DATABASE_ID>
DB02884

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

$$$$
DB02603
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0286 -0.079 0.3164 0
M  V30 2 C 1.1285 -1.2477 -0.4141 0
M  V30 3 C 0.1729 0.894 -0.2844 0
M  V30 4 N 0.4414 -1.3832 -1.5855 0
M  V30 5 C 1.9393 -2.2989 0.0484 0
M  V30 6 C 0.1428 2.1458 0.6136 0
M  V30 7 C 0.5335 -2.5267 -2.2885 0
M  V30 8 N 2.7261 -2.4248 1.1786 0
M  V30 9 C 2.0171 -3.4568 -0.7199 0
M  V30 10 C -0.6415 3.2909 -0.0447 0
M  V30 11 C -0.4147 1.8519 2.018 0
M  V30 12 N -0.1684 -2.5625 -3.4775 0
M  V30 13 C 1.3229 -3.6098 -1.9157 0
M  V30 14 C 3.2703 -3.6163 1.0979 0
M  V30 15 N 2.8749 -4.2753 -0.031 0
M  V30 16 C -2.1512 3.0572 -0.0438 0
M  V30 17 C -1.9241 1.616 2.0221 0
M  V30 18 C -2.6758 2.766 1.3588 0
M  V30 19 H 0.5708 1.1738 -1.2684 0
M  V30 20 H -0.8357 0.4832 -0.4074 0
M  V30 21 H 1.1833 2.4728 0.7442 0
M  V30 22 H -0.2939 3.4487 -1.0724 0
M  V30 23 H -0.4306 4.2206 0.4998 0
M  V30 24 H 0.0928 0.9904 2.4662 0
M  V30 25 H -0.1943 2.7093 2.6676 0
M  V30 26 H -0.6848 -1.7086 -3.6498 0
M  V30 27 H -0.6016 -3.4297 -3.7542 0
M  V30 28 H 1.3956 -4.503 -2.5211 0
M  V30 29 H 3.9513 -4.0511 1.8175 0
M  V30 30 H 3.1654 -5.2022 -0.3066 0
M  V30 31 H -2.6576 3.9421 -0.4462 0
M  V30 32 H -2.401 2.2235 -0.7103 0
M  V30 33 H -2.2724 1.501 3.0551 0
M  V30 34 H -2.1578 0.6773 1.5069 0
M  V30 35 H -2.577 3.6673 1.9765 0
M  V30 36 H -3.7448 2.5296 1.3113 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 16 18
M  V30 18 1 9 13
M  V30 19 1 14 15
M  V30 20 1 17 18
M  V30 21 1 3 19
M  V30 22 1 3 20
M  V30 23 1 6 21
M  V30 24 1 10 22
M  V30 25 1 10 23
M  V30 26 1 11 24
M  V30 27 1 11 25
M  V30 28 1 12 26
M  V30 29 1 12 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 18 35
M  V30 38 1 18 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445967

>  <DATABASE_ID>
DB02603

>  <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1

$$$$
DB03007
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6618 -1.0171 -5.0151 0
M  V30 2 C 1.5819 -1.0283 -4.4455 0
M  V30 3 C 0.8095 -2.2607 -4.2457 0
M  V30 4 C 0.8279 0.1745 -3.9315 0 CFG=1
M  V30 5 C -0.2216 -1.9209 -3.4681 0
M  V30 6 C -0.2181 -0.485 -2.9974 0 CFG=1
M  V30 7 C 1.7626 1.2461 -3.3731 0
M  V30 8 C 0.0753 -0.4015 -1.4881 0
M  V30 9 C 1.0467 2.5343 -3.0647 0
M  V30 10 C -1.0034 -1.0639 -0.62 0
M  V30 11 C 1.1161 3.1669 -1.8829 0
M  V30 12 C -0.7323 -0.832 0.8696 0
M  V30 13 C 0.4095 4.4555 -1.5776 0
M  V30 14 C -1.801 -1.4998 1.7376 0
M  V30 15 C -0.6042 4.2749 -0.4584 0
M  V30 16 C -1.6484 -1.198 3.2312 0
M  V30 17 C -0.3735 -1.7805 3.8429 0
M  V30 18 C -0.3307 -1.553 5.3498 0
M  V30 19 C 0.9435 -2.0912 5.9318 0
M  V30 20 O 1.9453 -1.4476 6.1941 0
M  V30 21 O 0.9037 -3.421 6.1348 0
M  V30 22 H 1.0618 -3.2129 -4.6761 0
M  V30 23 H 0.3 0.5833 -4.8066 0
M  V30 24 H -0.9818 -2.6289 -3.1609 0
M  V30 25 H -1.1985 -0.0337 -3.1951 0
M  V30 26 H 2.3076 0.8695 -2.4993 0
M  V30 27 H 2.5319 1.477 -4.1216 0
M  V30 28 H 1.0486 -0.8561 -1.2629 0
M  V30 29 H 0.1363 0.648 -1.1888 0
M  V30 30 H 0.4626 2.9715 -3.8728 0
M  V30 31 H -1.0366 -2.1419 -0.813 0
M  V30 32 H -1.9866 -0.654 -0.881 0
M  V30 33 H 1.7202 2.7462 -1.0808 0
M  V30 34 H -0.7121 0.2449 1.0757 0
M  V30 35 H 0.2574 -1.2303 1.1185 0
M  V30 36 H 1.1529 5.2038 -1.2804 0
M  V30 37 H -0.0997 4.8454 -2.4665 0
M  V30 38 H -1.7831 -2.5847 1.578 0
M  V30 39 H -2.791 -1.1504 1.4188 0
M  V30 40 H -1.1019 5.2256 -0.2419 0
M  V30 41 H -1.373 3.5453 -0.7351 0
M  V30 42 H -0.1221 3.9288 0.4621 0
M  V30 43 H -2.5186 -1.6145 3.754 0
M  V30 44 H -1.6739 -0.1132 3.3914 0
M  V30 45 H 0.5109 -1.3221 3.3859 0
M  V30 46 H -0.3171 -2.8549 3.6292 0
M  V30 47 H -0.3849 -0.4838 5.5854 0
M  V30 48 H -1.1798 -2.0293 5.8531 0
M  V30 49 H 1.7886 -3.6323 6.4997 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 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 2 19 20
M  V30 20 1 19 21
M  V30 21 1 5 6
M  V30 22 1 3 22
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 7 26
M  V30 27 1 7 27
M  V30 28 1 8 28
M  V30 29 1 8 29
M  V30 30 1 9 30
M  V30 31 1 10 31
M  V30 32 1 10 32
M  V30 33 1 11 33
M  V30 34 1 12 34
M  V30 35 1 12 35
M  V30 36 1 13 36
M  V30 37 1 13 37
M  V30 38 1 14 38
M  V30 39 1 14 39
M  V30 40 1 15 40
M  V30 41 1 15 41
M  V30 42 1 15 42
M  V30 43 1 16 43
M  V30 44 1 16 44
M  V30 45 1 17 45
M  V30 46 1 17 46
M  V30 47 1 18 47
M  V30 48 1 18 48
M  V30 49 1 21 49
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>
656750

>  <DATABASE_ID>
DB03007

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

$$$$
DB03305
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1341 0.1528 1.6061 0
M  V30 2 C 3.1482 0.8743 1.656 0
M  V30 3 O 2.6598 1.2775 2.8469 0
M  V30 4 C 2.3195 1.373 0.4672 0 CFG=1
M  V30 5 N 3.218 1.6309 -0.6774 0
M  V30 6 C 1.2418 0.3275 0.1496 0
M  V30 7 C 0.2158 0.807 -0.8849 0
M  V30 8 C -0.8977 -0.217 -1.1149 0
M  V30 9 N -1.7015 -0.3197 0.0996 0
M  V30 10 C -2.6904 -1.1499 0.1206 0
M  V30 11 N -3.4243 -1.2313 1.2607 0
M  V30 12 C -3.0855 -2.0381 -1.0357 0
M  V30 13 H 3.284 0.8897 3.4944 0
M  V30 14 H 1.8597 2.3271 0.7486 0
M  V30 15 H 3.7813 0.7935 -0.8393 0
M  V30 16 H 2.6754 1.7882 -1.5221 0
M  V30 17 H 0.7231 0.0652 1.0806 0
M  V30 18 H 1.712 -0.6 -0.2031 0
M  V30 19 H -0.2206 1.7582 -0.5566 0
M  V30 20 H 0.7118 0.9901 -1.8442 0
M  V30 21 H -0.4552 -1.1833 -1.3818 0
M  V30 22 H -1.5172 0.1298 -1.9498 0
M  V30 23 H -4.2147 -1.8489 1.3711 0
M  V30 24 H -3.1574 -0.6331 2.0319 0
M  V30 25 H -3.323 -1.4263 -1.91 0
M  V30 26 H -3.966 -2.6356 -0.7824 0
M  V30 27 H -2.264 -2.7176 -1.2772 0
M  V30 END ATOM
M  V30 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 26 1 12 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>
107984

>  <DATABASE_ID>
DB03305

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

$$$$
DB03045
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.7795 -2.8084 -3.5896 0
M  V30 2 C 0.3621 -2.5823 -2.4608 0
M  V30 3 O 0.8584 -1.6138 -1.6391 0
M  V30 4 C -0.7385 -3.3861 -1.7636 0
M  V30 5 C 1.884 -0.7967 -2.2236 0
M  V30 6 C -1.5323 -4.1768 -2.8154 0
M  V30 7 C -0.0765 -4.3608 -0.783 0
M  V30 8 C -1.706 -2.4559 -1.0171 0
M  V30 9 C 2.1533 0.4678 -1.3602 0
M  V30 10 C 0.9602 1.4602 -1.5053 0 CFG=1
M  V30 11 C 2.3742 0.0369 0.1028 0
M  V30 12 C 3.4482 1.1137 -1.8977 0
M  V30 13 O -0.3042 0.8354 -1.2362 0
M  V30 14 C 1.0296 2.7586 -0.6637 0
M  V30 15 O 2.0202 3.1608 -0.066 0
M  V30 16 N -0.1701 3.4401 -0.6624 0
M  V30 17 C -0.3908 4.6718 0.0692 0
M  V30 18 C -0.5005 4.449 1.5726 0
M  V30 19 C -1.6566 3.5284 1.891 0
M  V30 20 O -2.7472 3.6077 1.3337 0
M  V30 21 N -1.3747 2.5879 2.8554 0
M  V30 22 C -2.3381 1.5632 3.2212 0
M  V30 23 C -2.3747 0.4241 2.1965 0
M  V30 24 O -1.1094 -0.2677 2.1406 0
M  V30 25 C -0.9104 -1.1825 3.1299 0
M  V30 26 O -1.6914 -1.423 4.0389 0
M  V30 27 C 0.421 -1.8459 2.9619 0
M  V30 28 H 2.7925 -1.4087 -2.2878 0
M  V30 29 H 1.5981 -0.4946 -3.2395 0
M  V30 30 H -0.8875 -4.8749 -3.3617 0
M  V30 31 H -2.3353 -4.7607 -2.352 0
M  V30 32 H -1.9863 -3.5058 -3.554 0
M  V30 33 H 0.6176 -5.032 -1.3016 0
M  V30 34 H 0.5011 -3.8282 -0.0195 0
M  V30 35 H -0.8228 -4.9772 -0.2699 0
M  V30 36 H -2.118 -1.6945 -1.6892 0
M  V30 37 H -1.2085 -1.9311 -0.1947 0
M  V30 38 H -2.5432 -3.0164 -0.5863 0
M  V30 39 H 0.9083 1.7905 -2.5512 0
M  V30 40 H 3.1551 -0.7296 0.1681 0
M  V30 41 H 2.6941 0.872 0.733 0
M  V30 42 H 1.4673 -0.3815 0.5474 0
M  V30 43 H 3.3204 1.45 -2.9328 0
M  V30 44 H 3.7631 1.9749 -1.3024 0
M  V30 45 H 4.2791 0.3986 -1.8833 0
M  V30 46 H -0.2813 0.5104 -0.3178 0
M  V30 47 H -0.9604 2.9902 -1.1203 0
M  V30 48 H -1.3041 5.1242 -0.3315 0
M  V30 49 H 0.444 5.349 -0.1414 0
M  V30 50 H 0.4344 4.0365 1.9665 0
M  V30 51 H -0.6816 5.4019 2.0819 0
M  V30 52 H -0.4582 2.5654 3.2843 0
M  V30 53 H -3.3285 2.0243 3.2984 0
M  V30 54 H -2.0442 1.2006 4.2104 0
M  V30 55 H -3.1823 -0.2817 2.4242 0
M  V30 56 H -2.5645 0.8123 1.1902 0
M  V30 57 H 0.4829 -2.3095 1.9748 0
M  V30 58 H 1.2191 -1.1115 3.0944 0
M  V30 59 H 0.5338 -2.6287 3.7173 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 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 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 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 5 28
M  V30 28 1 5 29
M  V30 29 1 6 30
M  V30 30 1 6 31
M  V30 31 1 6 32
M  V30 32 1 7 33
M  V30 33 1 7 34
M  V30 34 1 7 35
M  V30 35 1 8 36
M  V30 36 1 8 37
M  V30 37 1 8 38
M  V30 38 1 10 39
M  V30 39 1 11 40
M  V30 40 1 11 41
M  V30 41 1 11 42
M  V30 42 1 12 43
M  V30 43 1 12 44
M  V30 44 1 12 45
M  V30 45 1 13 46
M  V30 46 1 16 47
M  V30 47 1 17 48
M  V30 48 1 17 49
M  V30 49 1 18 50
M  V30 50 1 18 51
M  V30 51 1 21 52
M  V30 52 1 22 53
M  V30 53 1 22 54
M  V30 54 1 23 55
M  V30 55 1 23 56
M  V30 56 1 27 57
M  V30 57 1 27 58
M  V30 58 1 27 59
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>
447720

>  <DATABASE_ID>
DB03045

>  <SMILES>
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C

$$$$
DB02955
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.243 -4.7228 -3.9473 0
M  V30 2 C 1.5533 -5.1249 -4.8679 0
M  V30 3 O 1.8014 -6.3206 -5.438 0
M  V30 4 C 0.3802 -4.433 -5.5078 0
M  V30 5 C 0.102 -3.0775 -4.8592 0
M  V30 6 C -1.0959 -2.3855 -5.5121 0
M  V30 7 C -1.3465 -0.9716 -4.9799 0
M  V30 8 C -1.7676 -0.9405 -3.5091 0
M  V30 9 C -2.1104 0.4824 -3.0607 0
M  V30 10 C -2.5251 0.5156 -1.5888 0
M  V30 11 C -2.8781 1.9095 -1.1544 0
M  V30 12 C -2.1696 2.723 -0.3545 0
M  V30 13 C -0.8261 2.4568 0.2721 0
M  V30 14 C -0.8995 2.4443 1.8096 0 CFG=2
M  V30 15 O -1.2132 3.7539 2.2931 0
M  V30 16 C 0.434 1.9894 2.4185 0
M  V30 17 C 0.3741 1.9067 3.9476 0
M  V30 18 C 1.7001 1.4118 4.5286 0
M  V30 19 C 1.642 1.3275 6.0547 0
M  V30 20 C 2.9665 0.8327 6.6349 0
M  V30 21 C 2.9129 0.7475 8.1519 0
M  V30 22 H 2.5735 -6.6642 -4.9415 0
M  V30 23 H -0.4971 -5.0808 -5.4048 0
M  V30 24 H 0.6024 -4.2976 -6.5719 0
M  V30 25 H 0.9901 -2.4392 -4.9442 0
M  V30 26 H -0.0824 -3.2228 -3.7886 0
M  V30 27 H -1.9968 -2.9955 -5.3739 0
M  V30 28 H -0.9238 -2.3172 -6.5934 0
M  V30 29 H -2.1365 -0.5133 -5.5878 0
M  V30 30 H -0.4464 -0.361 -5.1206 0
M  V30 31 H -0.9599 -1.3283 -2.8787 0
M  V30 32 H -2.6379 -1.5912 -3.3615 0
M  V30 33 H -2.9219 0.878 -3.6845 0
M  V30 34 H -1.2404 1.1333 -3.2148 0
M  V30 35 H -3.4051 -0.1216 -1.4376 0
M  V30 36 H -1.733 0.0872 -0.9669 0
M  V30 37 H -3.8327 2.2801 -1.5281 0
M  V30 38 H -2.5945 3.7013 -0.1264 0
M  V30 39 H -0.4024 1.5143 -0.0865 0
M  V30 40 H -0.1479 3.2538 -0.0581 0
M  V30 41 H -1.7002 1.7719 2.1398 0
M  V30 42 H -0.5103 4.3566 1.9968 0
M  V30 43 H 1.2262 2.6945 2.1367 0
M  V30 44 H 0.7065 1.0079 2.0123 0
M  V30 45 H -0.4332 1.2271 4.2459 0
M  V30 46 H 0.1394 2.8923 4.3668 0
M  V30 47 H 2.5082 2.0899 4.2287 0
M  V30 48 H 1.9365 0.4239 4.1151 0
M  V30 49 H 0.8334 0.6498 6.3548 0
M  V30 50 H 1.4058 2.3153 6.4687 0
M  V30 51 H 3.2053 -0.1564 6.2275 0
M  V30 52 H 3.7776 1.5091 6.3413 0
M  V30 53 H 3.8701 0.3917 8.5456 0
M  V30 54 H 2.7076 1.7281 8.593 0
M  V30 55 H 2.1321 0.0533 8.4786 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 3 22
M  V30 22 1 4 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 6 28
M  V30 28 1 7 29
M  V30 29 1 7 30
M  V30 30 1 8 31
M  V30 31 1 8 32
M  V30 32 1 9 33
M  V30 33 1 9 34
M  V30 34 1 10 35
M  V30 35 1 10 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 13 39
M  V30 39 1 13 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 16 43
M  V30 43 1 16 44
M  V30 44 1 17 45
M  V30 45 1 17 46
M  V30 46 1 18 47
M  V30 47 1 18 48
M  V30 48 1 19 49
M  V30 49 1 19 50
M  V30 50 1 20 51
M  V30 51 1 20 52
M  V30 52 1 21 53
M  V30 53 1 21 54
M  V30 54 1 21 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
643684

>  <DATABASE_ID>
DB02955

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

$$$$
DB03201
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.8454 0.2405 -1.2032 0
M  V30 2 C 0.8978 0.9617 0.1855 0
M  V30 3 C -0.4476 0.2789 0.4002 0 CFG=1
M  V30 4 N -1.1936 0.1263 -0.92 0 CHG=1
M  V30 5 C -0.3344 -1.1107 1.0771 0
M  V30 6 O -1.1245 -1.9254 0.4956 0
M  V30 7 O 0.479 -1.239 2.0141 0 CHG=-1
M  V30 8 H 2.2436 -0.8645 -0.5435 0
M  V30 9 H 1.5198 0.9351 1.0853 0
M  V30 10 H 0.7295 2.0152 -0.0632 0
M  V30 11 H -1.0947 0.8949 1.0351 0
M  V30 12 H -0.5324 -0.0128 -1.6919 0
M  V30 13 H -1.6427 -0.8136 -0.7781 0
M  V30 14 H -1.9076 0.8262 -1.1084 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>
6419721

>  <DATABASE_ID>
DB03201

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

$$$$
DB03238
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -2.9253 -0.2369 0.7109 0
M  V30 2 C -1.6129 -0.3054 0.4512 0
M  V30 3 C -0.9469 -1.5089 0.6219 0
M  V30 4 C -0.9423 0.8359 0.014 0
M  V30 5 C 0.4106 -1.5558 0.347 0
M  V30 6 C 0.4255 0.7862 -0.2622 0
M  V30 7 F 1.0746 -2.7085 0.5049 0
M  V30 8 C 1.0987 -0.4252 -0.091 0
M  V30 9 N 1.0989 1.9122 -0.696 0
M  V30 10 H -1.4747 -2.3912 0.9619 0
M  V30 11 H -1.5033 1.7573 -0.1057 0
M  V30 12 H 2.1615 -0.5072 -0.2945 0
M  V30 13 H 0.6146 2.7911 -0.821 0
M  V30 14 H 2.0893 1.8799 -0.897 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 6 8
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 8 12
M  V30 13 1 9 13
M  V30 14 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
96595

>  <DATABASE_ID>
DB03238

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

$$$$
DB03244
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 -0.9359 -2.4191 -1.8724 0
M  V30 2 C 0.1465 -2.3277 -1.3178 0
M  V30 3 O 0.9823 -3.392 -1.3162 0
M  V30 4 C 0.7085 -1.1525 -0.5478 0 CFG=1
M  V30 5 N 0.1103 0.0909 -1.0019 0
M  V30 6 C 0.5383 -1.3936 0.9635 0
M  V30 7 N 0.8817 1.025 -1.5914 0
M  V30 8 C -1.1697 0.536 -0.857 0
M  V30 9 C 1.1613 -0.3154 1.8748 0
M  V30 10 N 0.1119 2.0703 -1.86 0
M  V30 11 C -1.1581 1.7947 -1.4205 0
M  V30 12 C 2.677 -0.2106 1.7015 0
M  V30 13 C 0.8305 -0.6237 3.338 0
M  V30 14 C -2.2524 2.7869 -1.5779 0
M  V30 15 N -3.4166 2.1509 -2.194 0
M  V30 16 H 0.5082 -4.0724 -1.8418 0
M  V30 17 H 1.7735 -1.0942 -0.8056 0
M  V30 18 H 0.973 -2.3691 1.2211 0
M  V30 19 H -0.5321 -1.4797 1.1963 0
M  V30 20 H -1.9591 -0.0498 -0.4091 0
M  V30 21 H 0.7202 0.66 1.6375 0
M  V30 22 H 2.9416 0.1378 0.699 0
M  V30 23 H 3.1634 -1.1778 1.8669 0
M  V30 24 H 3.1004 0.5058 2.4139 0
M  V30 25 H -0.253 -0.6625 3.4922 0
M  V30 26 H 1.2525 -1.586 3.6474 0
M  V30 27 H 1.2326 0.1509 3.9998 0
M  V30 28 H -2.5309 3.1899 -0.5988 0
M  V30 29 H -1.9197 3.622 -2.2036 0
M  V30 30 H -3.1292 1.757 -3.0902 0
M  V30 31 H -4.1051 2.8689 -2.4093 0
M  V30 END ATOM
M  V30 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 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 10 11
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 6 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49867722

>  <DATABASE_ID>
DB03244

>  <SMILES>
[H][C@@](CC(C)C)(N1C=C(CN)N=N1)C(O)=O

$$$$
DB02959
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 1.9758 -3.5587 1.1851 0
M  V30 2 C 1.0265 -3.5584 0.3744 0
M  V30 3 O 0.3498 -4.491 -0.1723 0 CHG=-1
M  V30 4 C 0.53 -2.1874 -0.1461 0 CFG=1
M  V30 5 N -0.4547 -2.4184 -1.2852 0 CHG=1
M  V30 6 C -0.161 -1.5012 1.0326 0
M  V30 7 C -0.7792 -0.1853 0.6549 0
M  V30 8 C -0.0829 1.0234 0.3294 0
M  V30 9 C -2.1301 0.0898 0.5586 0
M  V30 10 C -1.0443 1.9856 0.0173 0
M  V30 11 C 1.2804 1.3848 0.2716 0
M  V30 12 N -2.2768 1.4001 0.1871 0
M  V30 13 C -0.7142 3.2901 -0.3694 0
M  V30 14 C 1.6149 2.685 -0.1122 0
M  V30 15 C 0.6415 3.6211 -0.4342 0
M  V30 16 O 2.919 3.0832 -0.1829 0
M  V30 17 H 1.3512 -1.5977 -0.564 0
M  V30 18 H 0.0126 -2.3762 -2.191 0
M  V30 19 H -0.689 -3.4313 -1.1413 0
M  V30 20 H -1.2972 -1.8459 -1.2421 0
M  V30 21 H -0.9348 -2.1573 1.4541 0
M  V30 22 H 0.5596 -1.3264 1.8422 0
M  V30 23 H -3.0016 -0.5242 0.7485 0
M  V30 24 H 2.0479 0.6631 0.5302 0
M  V30 25 H -3.1588 1.8808 0.0673 0
M  V30 26 H -1.4756 4.0268 -0.6044 0
M  V30 27 H 0.9385 4.6253 -0.7267 0
M  V30 28 H 3.4829 2.3719 0.164 0
M  V30 END ATOM
M  V30 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 14 16
M  V30 16 1 10 12
M  V30 17 1 14 15
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 9 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6971044

>  <DATABASE_ID>
DB02959

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

$$$$
DB03320
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8287 -1.8088 -1.4318 0
M  V30 2 C -0.4384 -1.2475 -0.4249 0
M  V30 3 O -1.113 -1.4394 0.7866 0 CHG=1
M  V30 4 C 0.7397 -0.2675 -0.3074 0 CFG=1
M  V30 5 N 1.4332 -0.1157 -1.5889 0
M  V30 6 C 0.1924 1.0936 0.1798 0
M  V30 7 N -0.5804 0.926 1.4499 0
M  V30 8 H -2.023 -1.7337 0.5498 0
M  V30 9 H -1.1474 -0.5436 1.2543 0
M  V30 10 H 1.4475 -0.6741 0.4246 0
M  V30 11 H 0.7873 0.1484 -2.3381 0
M  V30 12 H 1.831 -1.0082 -1.8957 0
M  V30 13 H -0.49 1.5139 -0.569 0
M  V30 14 H 1.0035 1.8129 0.3389 0
M  V30 15 H -1.0939 1.8217 1.576 0
M  V30 16 H 0.1177 1.0315 2.2146 0
M  V30 END ATOM
M  V30 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 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
59093801

>  <DATABASE_ID>
DB03320

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

$$$$
DB03260
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 N -2.344 -2.0413 -2.1169 0
M  V30 2 C -2.6983 -0.6715 -1.7669 0
M  V30 3 C -1.4652 0.1734 -1.4418 0
M  V30 4 C -0.7058 -0.3203 -0.2064 0
M  V30 5 C 0.4744 0.5969 0.1211 0
M  V30 6 C 1.2376 0.1055 1.3532 0
M  V30 7 C 2.4101 1.0288 1.6801 0
M  V30 8 N 3.13 0.5408 2.8504 0
M  V30 9 H -3.1831 -2.5486 -2.3942 0
M  V30 10 H -1.7276 -2.0406 -2.9284 0
M  V30 11 H -3.235 -0.2163 -2.6066 0
M  V30 12 H -3.3804 -0.683 -0.91 0
M  V30 13 H -1.7912 1.2076 -1.2743 0
M  V30 14 H -0.7906 0.193 -2.3069 0
M  V30 15 H -0.3363 -1.3386 -0.3744 0
M  V30 16 H -1.3882 -0.36 0.6514 0
M  V30 17 H 0.1093 1.6161 0.2981 0
M  V30 18 H 1.1543 0.6415 -0.7382 0
M  V30 19 H 0.5535 0.055 2.2098 0
M  V30 20 H 1.6054 -0.9124 1.1733 0
M  V30 21 H 2.0489 2.0448 1.8746 0
M  V30 22 H 3.1003 1.0769 0.8312 0
M  V30 23 H 3.8689 1.1995 3.0923 0
M  V30 24 H 2.5012 0.5082 3.6518 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 1 9
M  V30 9 1 1 10
M  V30 10 1 2 11
M  V30 11 1 2 12
M  V30 12 1 3 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 5 18
M  V30 18 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
16402

>  <DATABASE_ID>
DB03260

>  <SMILES>
NCCCCCCN

$$$$
DB03313
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.4025 1.1274 0.5636 0
M  V30 2 C -1.0032 1.112 -1.1501 0 CFG=1
M  V30 3 C -0.8156 2.8863 0.8011 0
M  V30 4 N -0.1896 2.05 -1.8889 0
M  V30 5 C -0.4709 0.0138 -2.1223 0 CFG=1
M  V30 6 C -0.2842 3.7902 -0.2969 0
M  V30 7 C 0.0409 3.34 -1.5312 0
M  V30 8 C 0.2822 1.1934 -2.8155 0
M  V30 9 N 0.3907 -1.061 -1.56 0
M  V30 10 C -0.1182 5.2284 0.147 0
M  V30 11 C 0.7117 4.2205 -2.5252 0
M  V30 12 O 1.0615 1.3166 -3.7306 0
M  V30 13 C -0.1644 -2.1469 -0.9215 0
M  V30 14 O -1.3823 5.6694 0.666 0
M  V30 15 O 1.6785 4.932 -2.3231 0
M  V30 16 O 0.082 4.1811 -3.7126 0
M  V30 17 O -1.3767 -2.3003 -0.8181 0
M  V30 18 C 0.8663 -3.1148 -0.3764 0
M  V30 19 C -1.3541 6.9229 1.1962 0
M  V30 20 C 0.2227 -4.2743 0.3828 0
M  V30 21 O -0.3679 7.6411 1.2637 0
M  V30 22 C -2.7153 7.2998 1.6952 0
M  V30 23 C 1.2798 -5.2463 0.914 0
M  V30 24 C 0.6979 -6.3667 1.789 0 CFG=1
M  V30 25 N -0.1662 -7.2908 1.0304 0
M  V30 26 C 1.8587 -7.151 2.4111 0
M  V30 27 O 2.4235 -8.1237 1.9332 0
M  V30 28 O 2.2795 -6.6254 3.5804 0
M  V30 29 H -2.0785 1.2992 -1.2558 0
M  V30 30 H -1.9032 2.9919 0.8791 0
M  V30 31 H -0.3814 3.1736 1.7648 0
M  V30 32 H -1.246 -0.4074 -2.7755 0
M  V30 33 H 1.4006 -0.9826 -1.6143 0
M  V30 34 H 0.6471 5.278 0.9312 0
M  V30 35 H 0.16 5.8999 -0.6691 0
M  V30 36 H 0.6442 4.7245 -4.3025 0
M  V30 37 H 1.5421 -2.5605 0.2856 0
M  V30 38 H 1.4551 -3.4959 -1.219 0
M  V30 39 H -0.4733 -4.7968 -0.2832 0
M  V30 40 H -0.3705 -3.8812 1.2179 0
M  V30 41 H -3.4296 7.2886 0.868 0
M  V30 42 H -3.0262 6.6079 2.482 0
M  V30 43 H -2.6815 8.3104 2.1123 0
M  V30 44 H 2.0161 -4.682 1.502 0
M  V30 45 H 1.8359 -5.6796 0.0719 0
M  V30 46 H 0.0974 -5.9459 2.6037 0
M  V30 47 H 0.4103 -7.8138 0.3685 0
M  V30 48 H -0.8508 -6.7735 0.4842 0
M  V30 49 H 2.9988 -7.2302 3.8589 0
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 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 5 8
M  V30 29 2 6 7
M  V30 30 1 2 29
M  V30 31 1 3 30
M  V30 32 1 3 31
M  V30 33 1 5 32
M  V30 34 1 9 33
M  V30 35 1 10 34
M  V30 36 1 10 35
M  V30 37 1 16 36
M  V30 38 1 18 37
M  V30 39 1 18 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 22 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 24 46
M  V30 48 1 25 47
M  V30 49 1 25 48
M  V30 50 1 28 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 5 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65536

>  <DATABASE_ID>
DB03313

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

$$$$
DB03136
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 I -3.6591 -1.3294 0.6645 0
M  V30 2 C -2.443 -0.0247 -0.4348 0
M  V30 3 C -1.0362 0.0178 -0.2367 0
M  V30 4 C -3.0615 0.8103 -1.3731 0
M  V30 5 C -0.3018 0.9193 -1.0149 0
M  V30 6 C -0.161 -0.719 0.6455 0
M  V30 7 C -2.3032 1.6945 -2.1267 0
M  V30 8 S 1.3806 0.8404 -0.6622 0
M  V30 9 C -0.9199 1.7616 -1.96 0
M  V30 10 C 1.1641 -0.3609 0.5263 0
M  V30 11 C 2.2605 -0.9299 1.2894 0
M  V30 12 N 3.4631 -0.9179 0.7605 0 CHG=1
M  V30 13 N 2.0318 -1.4367 2.4803 0
M  V30 14 H -4.1391 0.7789 -1.5246 0
M  V30 15 H -0.5234 -1.4862 1.3192 0
M  V30 16 H -2.7906 2.3411 -2.8547 0
M  V30 17 H -0.3337 2.457 -2.5564 0
M  V30 18 H 3.5972 -0.511 -0.1609 0
M  V30 19 H 4.2747 -1.2928 1.2305 0
M  V30 20 H 1.1066 -1.3992 2.8932 0
M  V30 21 H 2.7669 -1.8453 3.0412 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 13
M  V30 13 1 7 9
M  V30 14 1 8 10
M  V30 15 1 4 14
M  V30 16 1 6 15
M  V30 17 1 7 16
M  V30 18 1 9 17
M  V30 19 1 12 18
M  V30 20 1 12 19
M  V30 21 1 13 20
M  V30 22 1 13 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1746

>  <DATABASE_ID>
DB03136

>  <SMILES>
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2I

$$$$
DB02953
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.8831 -3.7775 1.9275 0
M  V30 2 C 0.4193 -2.7913 1.1179 0
M  V30 3 C -0.0853 -1.4343 0.6182 0 CFG=2
M  V30 4 C -0.9409 -1.6396 -0.6073 0
M  V30 5 C 1.1058 -0.5336 0.2488 0
M  V30 6 O -0.5796 -2.1198 -1.6695 0
M  V30 7 O -2.215 -1.2434 -0.4313 0
M  V30 8 C 0.6981 0.8795 -0.0968 0
M  V30 9 C 0.6327 1.2926 -1.4343 0
M  V30 10 C 0.3611 1.79 0.9137 0
M  V30 11 C 0.2412 2.5935 -1.7539 0
M  V30 12 C -0.03 3.0903 0.5915 0
M  V30 13 C -0.0896 3.4918 -0.7414 0
M  V30 14 H -1.6271 -3.9978 0.8328 0
M  V30 15 H 0.8405 -3.3892 0.3025 0
M  V30 16 H 1.2083 -2.6477 1.8637 0
M  V30 17 H -0.6783 -0.9437 1.401 0
M  V30 18 H 1.8116 -0.4837 1.0888 0
M  V30 19 H 1.6723 -0.9664 -0.5865 0
M  V30 20 H -2.6439 -1.3862 -1.3005 0
M  V30 21 H 0.8834 0.6028 -2.2379 0
M  V30 22 H 0.4006 1.4929 1.9593 0
M  V30 23 H 0.1941 2.9056 -2.7939 0
M  V30 24 H -0.2893 3.7906 1.3813 0
M  V30 25 H -0.3944 4.5046 -0.9911 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 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 1 14
M  V30 15 1 2 15
M  V30 16 1 2 16
M  V30 17 1 3 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 7 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
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>
5287850

>  <DATABASE_ID>
DB02953

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

$$$$
DB03120
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 -0.4076 -1.958 -2.0396 0
M  V30 2 O -0.145 -1.3311 -3.3177 0
M  V30 3 O -1.6153 -2.709 -1.7851 0
M  V30 4 O 0.8516 -2.9389 -1.7998 0
M  V30 5 C -0.2597 -0.7277 -0.7765 0
M  V30 6 C 0.1203 -1.113 0.5108 0
M  V30 7 C -0.4945 0.6138 -1.0836 0
M  V30 8 C 0.2601 -0.1419 1.5034 0
M  V30 9 C -0.3521 1.5793 -0.0856 0
M  V30 10 C 0.0372 1.2109 1.2101 0
M  V30 11 C 0.1538 2.2483 2.2888 0
M  V30 12 H 1.3893 -2.9251 -2.6197 0
M  V30 13 H 0.2971 -2.1598 0.7479 0
M  V30 14 H -0.7903 0.9135 -2.0865 0
M  V30 15 H 0.5431 -0.4456 2.5094 0
M  V30 16 H -0.5464 2.6235 -0.3236 0
M  V30 17 H -0.809 2.3726 2.7937 0
M  V30 18 H 0.9074 1.9591 3.0289 0
M  V30 19 H 0.4624 3.2126 1.8715 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 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 19 1 11 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6101

>  <DATABASE_ID>
DB03120

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

$$$$
DB03272
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 Br -1.2642 1.0112 -2.9516 0
M  V30 2 C 0.1688 1.0293 -1.7403 0
M  V30 3 C 0.2729 0.2423 -0.5663 0
M  V30 4 C 1.2931 1.8199 -1.7825 0
M  V30 5 N 1.3923 0.5607 0.1041 0
M  V30 6 C -0.6354 -0.76 -0.0281 0
M  V30 7 N 2.0055 1.4784 -0.6666 0
M  V30 8 C 1.7758 2.8357 -2.727 0
M  V30 9 C -1.022 -1.871 -0.7814 0
M  V30 10 C -1.1156 -0.6328 1.2823 0
M  V30 11 C 3.2827 2.0045 -0.234 0
M  V30 12 F 2.1918 3.9559 -2.0813 0
M  V30 13 F 2.8404 2.382 -3.4349 0
M  V30 14 F 0.8422 3.2302 -3.624 0
M  V30 15 F -0.5522 -2.052 -2.0245 0
M  V30 16 C -1.8941 -2.8264 -0.263 0
M  V30 17 C -1.9776 -1.602 1.8186 0
M  V30 18 C -2.3832 -2.691 1.0384 0
M  V30 19 C -2.4349 -1.3888 3.2001 0
M  V30 20 Cl -3.5196 -3.8703 1.586 0
M  V30 21 O -2.8837 -0.3488 3.6421 0
M  V30 22 O -2.1968 -2.4592 3.9734 0
M  V30 23 H -0.8115 0.2185 1.8912 0
M  V30 24 H 3.7194 1.3284 0.5059 0
M  V30 25 H 3.1117 2.9883 0.2095 0
M  V30 26 H 3.9491 2.0759 -1.0965 0
M  V30 27 H -2.1848 -3.6671 -0.8865 0
M  V30 28 H -2.505 -2.1965 4.866 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 5 7
M  V30 23 1 17 18
M  V30 24 1 10 23
M  V30 25 1 11 24
M  V30 26 1 11 25
M  V30 27 1 11 26
M  V30 28 1 16 27
M  V30 29 1 22 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448564

>  <DATABASE_ID>
DB03272

>  <SMILES>
CN1N=C(C(Br)=C1C(F)(F)F)C1=CC(C(O)=O)=C(Cl)C=C1F

$$$$
DB02637
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.3904 -0.0796 -0.5573 0
M  V30 2 C 1.3157 0.4777 -0.436 0
M  V30 3 O 1.1548 1.637 0.2141 0
M  V30 4 C 0.0147 0.0 -1.0818 0
M  V30 5 O -0.118 0.1318 -2.2993 0
M  V30 6 C -0.9841 -0.7138 -0.2267 0
M  V30 7 C -0.844 -0.3062 1.2189 0
M  V30 8 O 0.1939 -0.734 1.7969 0
M  V30 9 O -1.7798 0.4023 1.6769 0 CHG=-1
M  V30 10 H 1.9384 1.6784 0.7962 0
M  V30 11 H -1.9894 -0.4798 -0.593 0
M  V30 12 H -0.8199 -1.792 -0.3229 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 3 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3260017

>  <DATABASE_ID>
DB02637

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

$$$$
DB02585
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.3097 2.2475 3.0234 0
M  V30 2 C 0.5443 2.3616 1.8928 0
M  V30 3 C 0.3316 1.2113 0.9429 0
M  V30 4 C -0.9393 0.6462 0.7578 0
M  V30 5 C 1.4041 0.727 0.1782 0
M  V30 6 C -1.1324 -0.3964 -0.1518 0
M  V30 7 C 1.2154 -0.3141 -0.735 0
M  V30 8 C -0.0539 -0.8755 -0.899 0
M  V30 9 C -0.2576 -1.9891 -1.8617 0
M  V30 10 N 0.3231 -2.0161 -3.0192 0
M  V30 11 N -1.0685 -3.027 -1.5443 0
M  V30 12 H -0.1025 2.9975 3.6052 0
M  V30 13 H 1.5777 2.3749 2.255 0
M  V30 14 H 0.3301 3.305 1.3802 0
M  V30 15 H -1.7874 1.0187 1.3303 0
M  V30 16 H 2.3987 1.1526 0.2949 0
M  V30 17 H -2.1276 -0.8108 -0.2854 0
M  V30 18 H 2.0652 -0.6955 -1.295 0
M  V30 19 H 0.8788 -1.1691 -3.1687 0
M  V30 20 H -1.4784 -3.1513 -0.6305 0
M  V30 21 H -1.1591 -3.7671 -2.2281 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 7 8
M  V30 12 1 1 12
M  V30 13 1 2 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 10 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>
448513

>  <DATABASE_ID>
DB02585

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

$$$$
DB02946
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.7811 1.0626 -6.0604 0
M  V30 2 C 2.3385 1.1756 -4.402 0
M  V30 3 C 1.1388 1.7861 -4.0457 0
M  V30 4 C 3.1773 0.6504 -3.4235 0
M  V30 5 C 0.7761 1.8768 -2.6988 0
M  V30 6 C 2.8152 0.7417 -2.0771 0
M  V30 7 C 1.6161 1.3672 -1.6946 0
M  V30 8 C 1.2407 1.4177 -0.2224 0 CFG=2
M  V30 9 N 0.3033 0.3449 0.0652 0
M  V30 10 C 0.6782 2.7745 0.2121 0
M  V30 11 C 0.1437 -0.1548 1.3354 0
M  V30 12 O 0.7996 0.2396 2.2923 0
M  V30 13 C -0.8204 -1.3177 1.4775 0 CFG=1
M  V30 14 C -0.1883 -2.678 1.8232 0
M  V30 15 C -0.929 -1.923 2.8932 0 CFG=2
M  V30 16 C -2.0696 -1.3055 0.5914 0
M  V30 17 Cl -0.875 -4.1645 1.1547 0
M  V30 18 Cl 1.5657 -2.8335 2.0024 0
M  V30 19 C -2.2019 -2.4076 3.497 0
M  V30 20 C -2.9251 -0.0652 0.8204 0
M  V30 21 H 0.4808 2.1914 -4.8099 0
M  V30 22 H 4.1109 0.1672 -3.6989 0
M  V30 23 H -0.1709 2.3481 -2.4466 0
M  V30 24 H 3.4775 0.3171 -1.3239 0
M  V30 25 H 2.1448 1.2416 0.375 0
M  V30 26 H -0.1829 -0.0704 -0.7149 0
M  V30 27 H -0.3002 2.9769 -0.2368 0
M  V30 28 H 1.3566 3.5888 -0.0641 0
M  V30 29 H 0.5399 2.8079 1.2984 0
M  V30 30 H -0.3244 -1.4659 3.6739 0
M  V30 31 H -2.7076 -2.1763 0.7669 0
M  V30 32 H -1.7795 -1.3659 -0.4632 0
M  V30 33 H -2.8668 -2.9164 2.7958 0
M  V30 34 H -1.9817 -3.108 4.3094 0
M  V30 35 H -2.7526 -1.5643 3.9261 0
M  V30 36 H -2.3904 0.852 0.5572 0
M  V30 37 H -3.2299 0.0146 1.8685 0
M  V30 38 H -3.8292 -0.1125 0.2053 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 15
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 8 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 15 30
M  V30 32 1 16 31
M  V30 33 1 16 32
M  V30 34 1 19 33
M  V30 35 1 19 34
M  V30 36 1 19 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449402

>  <DATABASE_ID>
DB02946

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

$$$$
DB02746
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 1.1073 -0.4744 -2.4533 0
M  V30 2 C 0.1555 0.1267 -1.9962 0
M  V30 3 O -0.5974 0.9547 -2.741 0
M  V30 4 C -0.3446 0.0456 -0.6124 0
M  V30 5 C 0.5387 0.0449 0.4713 0
M  V30 6 C -1.7198 -0.1246 -0.3915 0
M  V30 7 C 1.9711 0.3331 0.2801 0
M  V30 8 C 0.0468 -0.1415 1.7723 0
M  V30 9 C -2.2045 -0.3026 0.9058 0
M  V30 10 O 2.4414 1.2062 -0.4218 0
M  V30 11 O 2.7386 -0.4918 1.0131 0
M  V30 12 C -1.3218 -0.3177 1.9854 0
M  V30 13 H -0.1442 0.9641 -3.6104 0
M  V30 14 H -2.4136 -0.1337 -1.2296 0
M  V30 15 H 0.7259 -0.1352 2.6223 0
M  V30 16 H -3.2709 -0.4374 1.0734 0
M  V30 17 H 3.6537 -0.2396 0.7673 0
M  V30 18 H -1.7003 -0.4591 2.9955 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 12
M  V30 13 1 3 13
M  V30 14 1 6 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 11 17
M  V30 18 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1017

>  <DATABASE_ID>
DB02746

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

$$$$
DB02625
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 -0.7734 -1.8571 -1.7022 0
M  V30 2 C -0.9331 -0.7776 -1.1562 0
M  V30 3 O -1.5768 0.2239 -1.7844 0
M  V30 4 C -0.4812 -0.4014 0.2334 0 CFG=1
M  V30 5 C -1.4826 -0.993 1.235 0
M  V30 6 C 0.9348 -0.9436 0.5003 0
M  V30 7 N -2.6775 -0.1669 1.3804 0
M  V30 8 C 2.0286 -0.3894 -0.4231 0
M  V30 9 O -2.4939 0.9979 2.1452 0
M  V30 10 C -3.8204 -0.2715 0.6396 0
M  V30 11 C 2.23 1.1209 -0.2947 0
M  V30 12 O -4.0722 -1.1603 -0.1643 0
M  V30 13 C 3.4133 1.5946 -1.1252 0
M  V30 14 H -1.8967 -0.1862 -2.6159 0
M  V30 15 H -0.4645 0.6906 0.3228 0
M  V30 16 H -1.0369 -1.0746 2.233 0
M  V30 17 H -1.7985 -1.9954 0.9223 0
M  V30 18 H 1.2141 -0.7238 1.5389 0
M  V30 19 H 0.933 -2.0376 0.4064 0
M  V30 20 H 1.8085 -0.6454 -1.4659 0
M  V30 21 H 2.9688 -0.897 -0.1727 0
M  V30 22 H -2.7615 0.7016 3.0355 0
M  V30 23 H -4.5352 0.5408 0.8516 0
M  V30 24 H 1.3344 1.655 -0.6293 0
M  V30 25 H 2.3981 1.3877 0.755 0
M  V30 26 H 3.5379 2.6774 -1.024 0
M  V30 27 H 4.3407 1.1143 -0.7973 0
M  V30 28 H 3.2639 1.3671 -2.1856 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 11 25
M  V30 25 1 13 26
M  V30 26 1 13 27
M  V30 27 1 13 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287843

>  <DATABASE_ID>
DB02625

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

$$$$
DB02798
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 P -1.7049 1.6237 -1.6237 0 CFG=1
M  V30 2 O -0.9378 2.3552 -2.6755 0
M  V30 3 O -1.2257 0.1002 -1.3914 0
M  V30 4 O -1.5161 2.2513 -0.1604 0
M  V30 5 C -3.4592 1.5196 -1.8554 0
M  V30 6 C -0.8924 -0.6731 -2.535 0
M  V30 7 C 0.025 -1.8476 -2.1638 0 CFG=1
M  V30 8 O 1.2819 -1.3503 -1.6528 0
M  V30 9 C -0.5272 -2.7605 -1.0797 0 CFG=1
M  V30 10 C 1.2745 -1.4503 -0.2031 0 CFG=2
M  V30 11 O 0.0877 -4.0634 -1.1662 0
M  V30 12 C -0.0499 -2.1165 0.2115 0 CFG=2
M  V30 13 N 1.4444 -0.117 0.3565 0
M  V30 14 O 0.0988 -3.1142 1.2259 0
M  V30 15 C 1.5097 0.1859 1.6897 0
M  V30 16 C 1.5017 1.0687 -0.3293 0
M  V30 17 N 1.5689 -0.6635 2.7251 0
M  V30 18 C 1.4687 1.5698 1.7459 0
M  V30 19 N 1.4039 2.11 0.4743 0
M  V30 20 C 1.5777 7.0E-4 3.8967 0
M  V30 21 C 1.4842 2.1506 3.0257 0
M  V30 22 N 1.5395 1.3357 4.1034 0
M  V30 23 N 1.4455 3.5098 3.236 0
M  V30 24 H -0.5741 2.4522 0.0469 0
M  V30 25 H -3.6956 1.003 -2.7897 0
M  V30 26 H -3.9019 2.5188 -1.8966 0
M  V30 27 H -3.9302 0.9717 -1.0343 0
M  V30 28 H -1.8195 -1.0417 -2.9851 0
M  V30 29 H -0.3741 -0.0405 -3.2628 0
M  V30 30 H 0.2549 -2.4108 -3.075 0
M  V30 31 H -1.6107 -2.906 -1.1157 0
M  V30 32 H 2.151 -2.0343 0.0993 0
M  V30 33 H -0.2131 -4.4796 -1.9944 0
M  V30 34 H -0.7752 -1.3814 0.5753 0
M  V30 35 H 0.375 -3.9271 0.7527 0
M  V30 36 H 1.5535 1.1187 -1.4112 0
M  V30 37 H 1.6196 -0.6149 4.7908 0
M  V30 38 H 1.4364 4.1376 2.446 0
M  V30 39 H 1.4741 3.8418 4.1869 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 5 26
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 14 35
M  V30 38 1 16 36
M  V30 39 1 20 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445093

>  <DATABASE_ID>
DB02798

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

$$$$
DB03088
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5225 -1.4971 0.7089 0
M  V30 2 C 1.5746 -0.7532 0.5373 0
M  V30 3 N 0.3449 -0.8752 1.144 0
M  V30 4 C 1.5169 0.4222 -0.4022 0
M  V30 5 C -0.6205 0.0737 0.6464 0 CFG=1
M  V30 6 C 0.2682 1.1677 0.0654 0
M  V30 7 C -1.5499 -0.5945 -0.3704 0
M  V30 8 O -1.9006 -1.7648 -0.3654 0
M  V30 9 O -2.0666 0.2539 -1.2801 0
M  V30 10 H 0.133 -1.6683 1.7381 0
M  V30 11 H 2.4152 1.0381 -0.318 0
M  V30 12 H 1.4043 0.0527 -1.4259 0
M  V30 13 H -1.2314 0.4407 1.4767 0
M  V30 14 H -0.1843 1.7553 -0.7375 0
M  V30 15 H 0.5516 1.8663 0.8637 0
M  V30 16 H -2.6577 -0.3118 -1.8221 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 7 8
M  V30 8 1 7 9
M  V30 9 1 5 6
M  V30 10 1 3 10
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 6 15
M  V30 16 1 9 16
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>
7405

>  <DATABASE_ID>
DB03088

>  <SMILES>
OC(=O)[C@@H]1CCC(=O)N1

$$$$
DB02655
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 -1.3084 0.8465 1.8476 0
M  V30 2 C -0.2665 0.7858 1.212 0
M  V30 3 O 0.9117 0.6243 1.8451 0
M  V30 4 C -0.1279 0.825 -0.313 0 CFG=2
M  V30 5 N -1.1676 1.7269 -0.8654 0
M  V30 6 C -0.2842 -0.5889 -0.8566 0
M  V30 7 C 0.9487 -1.3875 -0.5523 0
M  V30 8 O 2.047 -1.2341 -1.0583 0
M  V30 9 O 0.7428 -2.3335 0.3811 0
M  V30 10 H 0.6699 0.6307 2.7953 0
M  V30 11 H 0.8474 1.2552 -0.566 0
M  V30 12 H -2.0729 1.475 -0.4608 0
M  V30 13 H -1.2464 1.5999 -1.8723 0
M  V30 14 H -0.4059 -0.594 -1.9464 0
M  V30 15 H -1.1644 -1.0924 -0.4382 0
M  V30 16 H 1.6197 -2.7592 0.4915 0
M  V30 END ATOM
M  V30 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>
83887

>  <DATABASE_ID>
DB02655

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

$$$$
DB02752
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 -0.2433 1.9482 0.4056 0
M  V30 2 O -1.6277 2.263 0.6893 0
M  V30 3 O 0.8103 2.9194 0.6069 0
M  V30 4 N -0.1581 1.4055 -1.1718 0
M  V30 5 C 0.1791 0.5044 1.3605 0
M  V30 6 C -1.2262 0.5289 -1.704 0 CFG=1
M  V30 7 C 1.1244 1.0921 -1.8072 0
M  V30 8 C -0.8317 -0.3336 1.838 0
M  V30 9 C 1.5165 0.2557 1.68 0
M  V30 10 C -2.3381 1.3531 -2.3321 0
M  V30 11 C -0.5254 -0.3411 -2.7495 0
M  V30 12 C 0.7086 0.4636 -3.1297 0
M  V30 13 C -0.4958 -1.4506 2.6049 0
M  V30 14 C 1.8457 -0.8626 2.4474 0
M  V30 15 O -2.2343 2.4145 -2.926 0
M  V30 16 O -3.545 0.7538 -2.2301 0
M  V30 17 C 0.8427 -1.7188 2.9215 0
M  V30 18 C 1.2021 -2.9355 3.7236 0
M  V30 19 H -1.6542 -0.102 -0.9196 0
M  V30 20 H 1.6917 0.371 -1.2121 0
M  V30 21 H 1.724 1.9914 -1.9681 0
M  V30 22 H -1.8775 -0.1238 1.6252 0
M  V30 23 H 2.3031 0.9264 1.341 0
M  V30 24 H -1.1486 -0.5741 -3.6182 0
M  V30 25 H -0.2145 -1.288 -2.2912 0
M  V30 26 H 1.4984 -0.1537 -3.5662 0
M  V30 27 H 0.4409 1.2428 -3.8535 0
M  V30 28 H -1.2867 -2.1052 2.9662 0
M  V30 29 H 2.8899 -1.0565 2.6848 0
M  V30 30 H -4.1555 1.4088 -2.6319 0
M  V30 31 H 2.109 -2.7615 4.3121 0
M  V30 32 H 0.4026 -3.1897 4.4273 0
M  V30 33 H 1.3705 -3.7862 3.0564 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 13 17
M  V30 17 1 17 18
M  V30 18 1 11 12
M  V30 19 1 14 17
M  V30 20 1 6 19
M  V30 21 1 7 20
M  V30 22 1 7 21
M  V30 23 1 8 22
M  V30 24 1 9 23
M  V30 25 1 11 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 16 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 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445504

>  <DATABASE_ID>
DB02752

>  <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

$$$$
DB02740
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 -0.3153 -2.6826 3.4726 0
M  V30 2 C -0.1595 -3.4158 2.5126 0
M  V30 3 O 0.085 -4.7297 2.6883 0
M  V30 4 C -0.2075 -3.0483 1.0549 0
M  V30 5 C -0.4389 -1.5527 0.8552 0
M  V30 6 C -0.4905 -1.1964 -0.6308 0
M  V30 7 C -0.7138 0.2646 -0.8549 0
M  V30 8 C 0.2862 1.2889 -0.9092 0
M  V30 9 C -1.9325 0.8851 -1.0492 0
M  V30 10 C -0.3671 2.5005 -1.1358 0
M  V30 11 C 1.6907 1.2976 -0.7836 0
M  V30 12 N -1.7118 2.2255 -1.2151 0
M  V30 13 C 0.312 3.72 -1.2452 0
M  V30 14 C 2.386 2.5078 -0.89 0
M  V30 15 C 1.7038 3.7002 -1.1179 0
M  V30 16 H 0.0898 -4.8395 3.6625 0
M  V30 17 H -1.0184 -3.6169 0.5866 0
M  V30 18 H 0.7442 -3.3399 0.5973 0
M  V30 19 H 0.3599 -0.9859 1.3506 0
M  V30 20 H -1.3753 -1.2536 1.344 0
M  V30 21 H 0.4428 -1.5014 -1.1198 0
M  V30 22 H -1.2938 -1.7638 -1.1178 0
M  V30 23 H -2.9373 0.4856 -1.0805 0
M  V30 24 H 2.2327 0.3744 -0.6037 0
M  V30 25 H -2.429 2.9194 -1.372 0
M  V30 26 H -0.2166 4.6508 -1.4209 0
M  V30 27 H 3.4685 2.5144 -0.7922 0
M  V30 28 H 2.2609 4.6308 -1.1967 0
M  V30 END ATOM
M  V30 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 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 4 18
M  V30 20 1 5 19
M  V30 21 1 5 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 9 23
M  V30 25 1 11 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8617

>  <DATABASE_ID>
DB02740

>  <SMILES>
OC(=O)CCCC1=CNC2=C1C=CC=C2

$$$$
DB02915
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.6352 -3.4363 0.4086 0
M  V30 2 C 0.5954 -3.1072 -0.9373 0
M  V30 3 C 2.1298 -4.9042 -0.311 0
M  V30 4 C -0.2143 -1.8755 -0.9485 0
M  V30 5 C 0.7506 -4.1331 -1.8685 0
M  V30 6 N 1.6062 -5.159 -1.4866 0
M  V30 7 C 3.0978 -5.791 0.3884 0
M  V30 8 N 0.237 -0.8788 -0.155 0
M  V30 9 C -1.3325 -1.7238 -1.736 0
M  V30 10 C 0.1368 -4.2599 -3.2185 0
M  V30 11 C -0.4349 0.2816 -0.1388 0
M  V30 12 C -1.9585 -0.5058 -1.6562 0
M  V30 13 N -1.5307 0.4991 -0.8759 0
M  V30 14 N 0.0968 1.251 0.7058 0
M  V30 15 C -0.2596 2.5623 1.0327 0
M  V30 16 C -1.3665 3.2277 0.4986 0
M  V30 17 C 0.5378 3.265 1.9504 0
M  V30 18 C -1.6725 4.5451 0.8658 0
M  V30 19 C 0.2397 4.5811 2.3229 0
M  V30 20 C -0.8767 5.2341 1.7886 0
M  V30 21 C -1.192 6.6593 2.1671 0
M  V30 22 F -2.5216 6.951 2.1029 0
M  V30 23 F -0.8061 6.973 3.4362 0
M  V30 24 F -0.5723 7.5606 1.356 0
M  V30 25 H 3.2997 -6.6846 -0.2107 0
M  V30 26 H 4.0489 -5.2752 0.5546 0
M  V30 27 H 2.6999 -6.1168 1.3548 0
M  V30 28 H -1.733 -2.5032 -2.3651 0
M  V30 29 H 0.1837 -3.3125 -3.7639 0
M  V30 30 H -0.9067 -4.5777 -3.1358 0
M  V30 31 H 0.6673 -5.0083 -3.8167 0
M  V30 32 H -2.8542 -0.2943 -2.2332 0
M  V30 33 H 0.9158 0.8701 1.1572 0
M  V30 34 H -2.0187 2.7375 -0.2181 0
M  V30 35 H 1.412 2.7887 2.3895 0
M  V30 36 H -2.543 5.0271 0.4227 0
M  V30 37 H 0.8859 5.0919 3.0354 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 5 6
M  V30 25 1 12 13
M  V30 26 1 19 20
M  V30 27 1 7 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 10 30
M  V30 33 1 10 31
M  V30 34 1 12 32
M  V30 35 1 14 33
M  V30 36 1 16 34
M  V30 37 1 17 35
M  V30 38 1 18 36
M  V30 39 1 19 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447958

>  <DATABASE_ID>
DB02915

>  <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1

$$$$
DB03057
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.8462 -1.77 -0.3845 0
M  V30 2 C -0.9025 -0.856 0.4313 0
M  V30 3 C -0.1058 0.4069 0.3319 0
M  V30 4 C 0.9341 0.3709 -0.7445 0
M  V30 5 O 2.0494 0.8668 -0.6038 0
M  V30 6 H -1.5931 -0.9121 1.2902 0
M  V30 7 H 0.3826 0.5803 1.2953 0
M  V30 8 H -0.7961 1.2289 0.1234 0
M  V30 9 H 0.6204 -0.0427 -1.7184 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
10964

>  <DATABASE_ID>
DB03057

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

$$$$
DB02761
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.5904 0.6694 1.4229 0
M  V30 2 S 1.7271 -1.377 1.4094 0
M  V30 3 C 0.8148 1.0646 -0.1976 0
M  V30 4 C -0.5452 0.4291 -0.4767 0 CFG=2
M  V30 5 N -1.3481 0.1925 0.7928 0 CHG=1
M  V30 6 C -0.4808 -0.8891 -1.2895 0
M  V30 7 O 0.3503 -0.9642 -2.2173 0
M  V30 8 O -1.3437 -1.7075 -0.8284 0 CHG=-1
M  V30 9 H 2.856 -1.5366 0.697 0
M  V30 10 H 1.5453 0.8564 -0.9857 0
M  V30 11 H 0.685 2.1534 -0.1883 0
M  V30 12 H -1.1556 1.114 -1.0785 0
M  V30 13 H -0.7296 -0.0842 1.5634 0
M  V30 14 H -1.8559 -0.6915 0.5354 0
M  V30 15 H -2.0166 0.9183 1.0409 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 2 9
M  V30 9 1 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
45266695

>  <DATABASE_ID>
DB02761

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

$$$$
DB02987
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.7176 -1.7549 1.1963 0
M  V30 2 C 0.3653 -1.9502 -0.5934 0
M  V30 3 C 1.4305 -0.0628 1.2172 0
M  V30 4 C -0.9176 -1.2245 -0.9641 0
M  V30 5 C 0.4944 1.1138 0.9358 0 CFG=2
M  V30 6 O -1.8489 -1.0504 -0.1751 0
M  V30 7 N -0.9553 -0.6897 -2.2136 0
M  V30 8 N -0.8992 0.8859 1.4901 0 CHG=1
M  V30 9 C 0.4106 1.5808 -0.5416 0
M  V30 10 O 1.2779 1.1565 -1.3402 0
M  V30 11 O -0.6452 2.2624 -0.7317 0 CHG=-1
M  V30 12 H 0.2141 -3.0145 -0.7981 0
M  V30 13 H 1.2168 -1.6051 -1.1854 0
M  V30 14 H 1.8118 0.0582 2.2386 0
M  V30 15 H 2.3144 -0.0511 0.5715 0
M  V30 16 H 0.869 1.9898 1.4814 0
M  V30 17 H -1.7526 -0.1195 -2.4696 0
M  V30 18 H -0.096 -0.4858 -2.7195 0
M  V30 19 H -1.2913 -0.0097 1.1407 0
M  V30 20 H -1.4674 1.599 0.9875 0
M  V30 21 H -1.005 0.9637 2.4984 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 2 12
M  V30 12 1 2 13
M  V30 13 1 3 14
M  V30 14 1 3 15
M  V30 15 1 5 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 8 20
M  V30 20 1 8 21
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>
36688842

>  <DATABASE_ID>
DB02987

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

$$$$
DB02593
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.6087 1.4477 -0.8041 0
M  V30 2 C -0.7005 0.6461 -0.6363 0
M  V30 3 C 0.3902 0.4578 -1.618 0
M  V30 4 C -0.6669 -0.2203 0.5583 0
M  V30 5 C 0.5596 1.2803 -2.7402 0
M  V30 6 C 1.2739 -0.6102 -1.4159 0
M  V30 7 C 0.2382 -1.2085 0.6198 0
M  V30 8 C -1.6995 0.0127 1.6188 0 CFG=1
M  V30 9 C 1.5932 1.0192 -3.6419 0
M  V30 10 C -0.322 2.4196 -2.997 0
M  V30 11 O 1.1899 -1.4652 -0.3439 0
M  V30 12 C 2.3086 -0.8729 -2.3197 0
M  V30 13 C 0.2638 -2.1439 1.7949 0
M  V30 14 O -1.8323 -1.1325 2.4804 0
M  V30 15 O -1.3137 1.1607 2.375 0
M  V30 16 O 1.7969 1.8066 -4.7429 0
M  V30 17 C 2.4582 -0.0534 -3.4289 0
M  V30 18 O -1.228 2.4689 -3.8048 0
M  V30 19 O 0.0237 3.4491 -2.2033 0
M  V30 20 C -0.5635 -1.591 2.9635 0 CFG=1
M  V30 21 C -2.4137 1.7107 3.0853 0
M  V30 22 O 3.4513 -0.2575 -4.3468 0
M  V30 23 C -0.8198 -2.6671 4.0098 0
M  V30 24 H -2.6802 0.17 1.1533 0
M  V30 25 H 2.9766 -1.7096 -2.1401 0
M  V30 26 H 1.2945 -2.3168 2.1251 0
M  V30 27 H -0.1437 -3.1067 1.4619 0
M  V30 28 H 2.5592 1.4125 -5.2125 0
M  V30 29 H -0.6625 4.1214 -2.3948 0
M  V30 30 H -0.0349 -0.7602 3.4487 0
M  V30 31 H -2.0549 2.5667 3.6631 0
M  V30 32 H -2.8356 0.9768 3.7787 0
M  V30 33 H -3.1833 2.0609 2.3906 0
M  V30 34 H 3.9739 -1.0341 -4.0795 0
M  V30 35 H 0.1178 -3.0594 4.4147 0
M  V30 36 H -1.4141 -2.2603 4.8352 0
M  V30 37 H -1.397 -3.4974 3.5881 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 2 9 17
M  V30 17 2 10 18
M  V30 18 1 10 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 7 11
M  V30 24 1 12 17
M  V30 25 1 14 20
M  V30 26 1 8 24
M  V30 27 1 12 25
M  V30 28 1 13 26
M  V30 29 1 13 27
M  V30 30 1 16 28
M  V30 31 1 19 29
M  V30 32 1 20 30
M  V30 33 1 21 31
M  V30 34 1 21 32
M  V30 35 1 21 33
M  V30 36 1 22 34
M  V30 37 1 23 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=(2 8 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287417

>  <DATABASE_ID>
DB02593

>  <SMILES>
[H][C@]1(C)CC2=C(C(=O)C3=C(O2)C=C(O)C(O)=C3C(O)=O)[C@]([H])(OC)O1

$$$$
DB02904
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 -1.9058 0.3047 1.3719 0
M  V30 2 C -1.3381 -0.4362 0.5858 0
M  V30 3 O -1.9565 -1.5409 0.1217 0
M  V30 4 C 0.0716 -0.2993 0.0763 0 CFG=2
M  V30 5 C 1.0007 -0.3929 1.2844 0
M  V30 6 C 0.2477 1.0315 -0.6618 0
M  V30 7 O 2.3571 -0.5287 0.8667 0
M  V30 8 N -0.4505 1.0448 -1.9505 0
M  V30 9 H -2.8613 -1.4783 0.4941 0
M  V30 10 H 0.2999 -1.1247 -0.6103 0
M  V30 11 H 0.9301 0.5031 1.9112 0
M  V30 12 H 0.7544 -1.2536 1.9169 0
M  V30 13 H 1.3095 1.2262 -0.8496 0
M  V30 14 H -0.1315 1.8618 -0.0545 0
M  V30 15 H 2.4631 -1.4226 0.4962 0
M  V30 16 H -0.3212 1.9576 -2.3887 0
M  V30 17 H -0.019 0.37 -2.5823 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17753872

>  <DATABASE_ID>
DB02904

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

$$$$
DB02723
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 -2.091 2.1715 -3.0572 0
M  V30 2 O -3.2134 3.0836 -2.9921 0
M  V30 3 O -1.9908 1.1742 -4.1031 0
M  V30 4 N -2.0913 1.3046 -1.5796 0
M  V30 5 C -0.5406 3.0852 -2.9614 0
M  V30 6 C -2.196 2.1533 -0.351 0
M  V30 7 C -3.1222 0.2192 -1.5495 0
M  V30 8 C -0.3343 3.8465 -4.2446 0
M  V30 9 C -2.4075 1.4124 0.9675 0
M  V30 10 C -2.8215 -0.6719 -0.346 0 CFG=1
M  V30 11 C 0.3732 3.2701 -5.3091 0
M  V30 12 C -0.8565 5.1392 -4.3982 0
M  V30 13 O -2.3374 2.0042 2.0439 0
M  V30 14 N -2.7039 0.0705 0.8997 0
M  V30 15 C -3.9186 -1.6834 -0.0382 0
M  V30 16 C 0.5614 3.9757 -6.4983 0
M  V30 17 C -0.6665 5.8423 -5.5886 0
M  V30 18 C -3.1717 -0.711 2.0526 0 CFG=1
M  V30 19 C -3.6615 -2.0272 1.4267 0
M  V30 20 C 0.0435 5.2616 -6.637 0
M  V30 21 C -2.1021 -1.034 3.1139 0
M  V30 22 O -2.3978 -1.5273 4.2003 0
M  V30 23 N -0.8 -0.863 2.6969 0
M  V30 24 C 0.3235 -1.1582 3.5583 0
M  V30 25 C 1.6404 -1.242 2.7799 0
M  V30 26 C 2.8247 -1.3671 3.752 0
M  V30 27 C 1.6427 -2.4261 1.7968 0
M  V30 28 C 4.1497 -1.5182 3.0057 0
M  V30 29 C 2.9953 -2.5602 1.1002 0
M  V30 30 N 4.0692 -2.6489 2.085 0
M  V30 31 C 4.8566 -3.7687 2.2125 0
M  V30 32 N 4.5557 -5.0309 2.1321 0
M  V30 33 N 6.1573 -3.4633 2.4262 0
M  V30 34 O 3.1844 -5.2539 1.982 0
M  V30 35 H 0.2668 2.3656 -2.7954 0
M  V30 36 H -0.5895 3.7746 -2.1147 0
M  V30 37 H -3.0322 2.8544 -0.4473 0
M  V30 38 H -1.2643 2.7163 -0.2379 0
M  V30 39 H -3.0796 -0.3904 -2.4572 0
M  V30 40 H -4.1207 0.6671 -1.4739 0
M  V30 41 H -1.8611 -1.1849 -0.4885 0
M  V30 42 H 0.7733 2.2613 -5.2271 0
M  V30 43 H -1.4257 5.6072 -3.5969 0
M  V30 44 H -4.9121 -1.2289 -0.1365 0
M  V30 45 H -3.8776 -2.561 -0.6896 0
M  V30 46 H 1.1059 3.5185 -7.3204 0
M  V30 47 H -1.0795 6.8416 -5.7009 0
M  V30 48 H -3.9846 -0.1551 2.5332 0
M  V30 49 H -2.8949 -2.8098 1.4905 0
M  V30 50 H -4.5595 -2.4066 1.9244 0
M  V30 51 H 0.1861 5.8081 -7.5655 0
M  V30 52 H -0.6575 -0.346 1.8395 0
M  V30 53 H 0.1235 -2.0916 4.0975 0
M  V30 54 H 0.3696 -0.3541 4.3021 0
M  V30 55 H 1.7661 -0.3161 2.2016 0
M  V30 56 H 2.8727 -0.4844 4.4006 0
M  V30 57 H 2.6758 -2.2377 4.4043 0
M  V30 58 H 0.8623 -2.2934 1.0387 0
M  V30 59 H 1.4088 -3.3506 2.3381 0
M  V30 60 H 4.9509 -1.6449 3.7427 0
M  V30 61 H 4.3744 -0.6046 2.4425 0
M  V30 62 H 3.1691 -1.6768 0.4725 0
M  V30 63 H 2.9915 -3.4124 0.4123 0
M  V30 64 H 6.507 -2.5475 2.2026 0
M  V30 65 H 6.8051 -4.2347 2.4926 0
M  V30 66 H 3.1347 -6.2253 2.0177 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 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 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 10 14
M  V30 35 1 17 20
M  V30 36 1 18 19
M  V30 37 1 29 30
M  V30 38 1 5 35
M  V30 39 1 5 36
M  V30 40 1 6 37
M  V30 41 1 6 38
M  V30 42 1 7 39
M  V30 43 1 7 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 12 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 18 48
M  V30 52 1 19 49
M  V30 53 1 19 50
M  V30 54 1 20 51
M  V30 55 1 23 52
M  V30 56 1 24 53
M  V30 57 1 24 54
M  V30 58 1 25 55
M  V30 59 1 26 56
M  V30 60 1 26 57
M  V30 61 1 27 58
M  V30 62 1 27 59
M  V30 63 1 28 60
M  V30 64 1 28 61
M  V30 65 1 29 62
M  V30 66 1 29 63
M  V30 67 1 33 64
M  V30 68 1 33 65
M  V30 69 1 34 66
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5326608

>  <DATABASE_ID>
DB02723

>  <SMILES>
O\N=C(/N)N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC1=CC=CC=C1

$$$$
DB02745
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6724 0.7165 0.7961 0
M  V30 2 C 0.8233 1.5902 0.6342 0
M  V30 3 N -0.3523 1.4202 -0.0833 0
M  V30 4 N 1.0203 2.8357 1.1716 0
M  V30 5 C -1.2656 2.4508 -0.22 0
M  V30 6 C -0.6669 0.1147 -0.6681 0 CFG=2
M  V30 7 C 0.1743 3.8999 1.0682 0
M  V30 8 C -1.0607 3.6586 0.3094 0
M  V30 9 O -0.9626 -0.8065 0.3999 0
M  V30 10 C 0.417 -0.5128 -1.5672 0 CFG=2
M  V30 11 O 0.4091 4.9937 1.5666 0
M  V30 12 C -0.3429 -2.0628 0.057 0 CFG=1
M  V30 13 O -0.1636 -0.9448 -2.8139 0
M  V30 14 C 0.8845 -1.7297 -0.7798 0 CFG=1
M  V30 15 C -0.0013 -2.8067 1.3441 0
M  V30 16 O 1.2673 -2.7813 -1.6687 0
M  V30 17 O -1.1991 -3.1035 2.0605 0
M  V30 18 H 1.871 2.9762 1.6933 0
M  V30 19 H -2.1752 2.2452 -0.7783 0
M  V30 20 H -1.5928 0.2093 -1.2497 0
M  V30 21 H -1.7618 4.477 0.2151 0
M  V30 22 H 1.2325 0.1682 -1.8264 0
M  V30 23 H -1.075 -2.6443 -0.5178 0
M  V30 24 H 0.3484 -1.7448 -3.0616 0
M  V30 25 H 1.7424 -1.4775 -0.1504 0
M  V30 26 H 0.5121 -3.7494 1.1342 0
M  V30 27 H 0.6287 -2.1973 2.0004 0
M  V30 28 H 1.646 -3.4995 -1.1293 0
M  V30 29 H -1.6902 -2.2605 2.1146 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 12 14
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 8 21
M  V30 23 1 10 22
M  V30 24 1 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 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6029

>  <DATABASE_ID>
DB02745

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

$$$$
DB02758
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 -0.3158 -4.3498 0.3948 0
M  V30 2 C -0.5462 -3.5198 1.2569 0
M  V30 3 O -0.7061 -3.8958 2.5414 0
M  V30 4 C -0.6844 -2.0354 1.0857 0
M  V30 5 C -0.5312 -1.6397 -0.3791 0
M  V30 6 C -0.669 -0.1634 -0.5779 0
M  V30 7 C 0.3632 0.8209 -0.4474 0
M  V30 8 C -1.8244 0.5113 -0.921 0
M  V30 9 C -0.2084 2.0649 -0.7153 0
M  V30 10 C 1.7346 0.7684 -0.1233 0
M  V30 11 N -1.5352 1.8466 -1.0021 0
M  V30 12 C 0.5207 3.2594 -0.6751 0
M  V30 13 C 2.4789 1.953 -0.0784 0
M  V30 14 C 1.8779 3.1793 -0.3505 0
M  V30 15 H -0.5926 -4.8691 2.5222 0
M  V30 16 H 0.0836 -1.5454 1.6948 0
M  V30 17 H -1.6711 -1.7346 1.4564 0
M  V30 18 H 0.4436 -1.9701 -0.7593 0
M  V30 19 H -1.2834 -2.1602 -0.9863 0
M  V30 20 H -2.8266 0.1534 -1.1159 0
M  V30 21 H 2.2147 -0.1818 0.0888 0
M  V30 22 H -2.1961 2.5732 -1.2385 0
M  V30 23 H 0.0558 4.2163 -0.8877 0
M  V30 24 H 3.5362 1.9126 0.1704 0
M  V30 25 H 2.4726 4.0889 -0.3113 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 9 11
M  V30 15 1 13 14
M  V30 16 1 3 15
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 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 END CTAB
M  END
>  <Molecule Name>
3744

>  <DATABASE_ID>
DB02758

>  <SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

$$$$
DB03299
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 0.2362 -2.6012 -2.4434 0
M  V30 2 C -0.0959 -1.463 -2.751 0
M  V30 3 O -0.5651 -1.2031 -3.9892 0
M  V30 4 C -0.0746 -0.2391 -1.8288 0 CFG=2
M  V30 5 N 0.9762 -0.4298 -0.8341 0
M  V30 6 C -1.4045 -0.0014 -1.137 0
M  V30 7 C 1.7367 0.6109 -0.37 0
M  V30 8 C -2.1242 -1.046 -0.5326 0
M  V30 9 C -1.9132 1.3043 -1.0454 0
M  V30 10 O 1.6254 1.7653 -0.7688 0
M  V30 11 C 2.7043 0.229 0.7211 0
M  V30 12 C -3.3338 -0.7927 0.1177 0
M  V30 13 C -3.1218 1.5548 -0.3935 0
M  V30 14 C 2.046 0.4387 2.0767 0
M  V30 15 C -3.8334 0.506 0.1841 0
M  V30 16 C 2.9793 0.0638 3.1895 0
M  V30 17 O 4.0589 -0.4928 3.0907 0
M  V30 18 O 2.484 0.3934 4.3977 0
M  V30 19 H -0.5464 -2.0687 -4.448 0
M  V30 20 H 0.1952 0.6231 -2.4514 0
M  V30 21 H 1.1223 -1.3728 -0.4936 0
M  V30 22 H -1.7503 -2.0678 -0.5573 0
M  V30 23 H -1.3603 2.1395 -1.4737 0
M  V30 24 H 3.6041 0.847 0.6192 0
M  V30 25 H 3.0194 -0.8135 0.5946 0
M  V30 26 H -3.8848 -1.6094 0.5774 0
M  V30 27 H -3.5032 2.5709 -0.3314 0
M  V30 28 H 1.765 1.4916 2.1944 0
M  V30 29 H 1.1414 -0.1737 2.1627 0
M  V30 30 H -4.7735 0.7027 0.693 0
M  V30 31 H 3.1732 0.1019 5.0308 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 13 15
M  V30 19 1 3 19
M  V30 20 1 4 20
M  V30 21 1 5 21
M  V30 22 1 8 22
M  V30 23 1 9 23
M  V30 24 1 11 24
M  V30 25 1 11 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 18 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>
448582

>  <DATABASE_ID>
DB03299

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

$$$$
DB02663
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.9159 -0.3989 -1.1173 0 CFG=2
M  V30 2 O 2.3609 -1.6991 -0.5258 0
M  V30 3 O 2.7391 0.8256 -0.4651 0
M  V30 4 C 0.2077 0.031 -0.8349 0
M  V30 5 C 2.2323 -0.23 -2.8564 0
M  V30 6 C -0.1925 -0.035 0.6372 0
M  V30 7 C -1.6294 0.4261 0.8929 0 CFG=1
M  V30 8 N -2.5865 -0.4218 0.1438 0
M  V30 9 C -1.9546 0.3776 2.3919 0
M  V30 10 O -2.833 -0.2882 2.9201 0
M  V30 11 O -1.1839 1.198 3.1317 0
M  V30 12 H 3.6847 0.6148 -0.3291 0
M  V30 13 H -0.4079 -0.6576 -1.4232 0
M  V30 14 H 0.0271 1.0385 -1.2261 0
M  V30 15 H 1.9252 0.7562 -3.2154 0
M  V30 16 H 1.6791 -0.9853 -3.4213 0
M  V30 17 H 3.2977 -0.3551 -3.0687 0
M  V30 18 H -0.0489 -1.0587 1.0069 0
M  V30 19 H 0.5023 0.5852 1.2166 0
M  V30 20 H -1.7678 1.4609 0.5594 0
M  V30 21 H -3.5329 -0.1353 0.4074 0
M  V30 22 H -2.5138 -1.3763 0.506 0
M  V30 23 H -1.5047 1.0673 4.0488 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 11 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6971307

>  <DATABASE_ID>
DB02663

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

$$$$
DB02713
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.229 2.3691 1.0693 0
M  V30 2 C -0.8186 1.9293 0.6179 0
M  V30 3 O -1.9417 2.6728 0.6328 0
M  V30 4 C -1.0227 0.5587 0.0039 0
M  V30 5 N 0.2279 -0.1804 0.0127 0
M  V30 6 C 0.3053 -1.4512 -0.4945 0
M  V30 7 O -0.6566 -2.0464 -0.9675 0
M  V30 8 C 1.6706 -2.0733 -0.3912 0
M  V30 9 H -1.6721 3.5185 1.0495 0
M  V30 10 H -1.7601 -8.0E-4 0.5869 0
M  V30 11 H -1.3553 0.6641 -1.0328 0
M  V30 12 H 1.0446 0.2723 0.4118 0
M  V30 13 H 2.4543 -1.3104 -0.4036 0
M  V30 14 H 1.8278 -2.7445 -1.24 0
M  V30 15 H 1.7359 -2.641 0.5406 0
M  V30 END ATOM
M  V30 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 8 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
10972

>  <DATABASE_ID>
DB02713

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

$$$$
DB03091
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 1.6855 2.2223 0.0 0
M  V30 2 C 1.3043 1.5294 0.936 0
M  V30 3 N 1.5401 1.8971 2.2313 0
M  V30 4 C 0.59 0.1644 0.7883 0 CFG=1
M  V30 5 N -0.3344 -0.0312 1.9319 0
M  V30 6 C -0.1211 0.0664 -0.5665 0
M  V30 7 C -0.6998 -1.3163 -0.8447 0
M  V30 8 C -1.3019 -1.3594 -2.2184 0
M  V30 9 O -2.4542 -1.083 -2.5054 0
M  V30 10 O -0.4157 -1.7163 -3.1648 0
M  V30 11 H 1.1564 1.3269 2.9771 0
M  V30 12 H 2.013 2.766 2.4299 0
M  V30 13 H 1.374 -0.5999 0.8513 0
M  V30 14 H -1.1049 0.6342 1.8406 0
M  V30 15 H -0.758 -0.956 1.874 0
M  V30 16 H 0.586 0.3207 -1.3673 0
M  V30 17 H -0.9168 0.8214 -0.6294 0
M  V30 18 H 0.0685 -2.0939 -0.7658 0
M  V30 19 H -1.4885 -1.579 -0.1315 0
M  V30 20 H -0.924 -1.673 -4.0022 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 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>
445883

>  <DATABASE_ID>
DB03091

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

$$$$
DB03218
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 1.4132 2.4349 0.7064 0
M  V30 2 C 0.2007 2.2757 0.7426 0
M  V30 3 N -0.7093 3.116 1.334 0
M  V30 4 N -0.3882 1.146 0.2405 0
M  V30 5 C -0.4474 4.4184 1.714 0
M  V30 6 C 0.3506 0.1061 -0.4395 0 CFG=2
M  V30 7 O 0.514 5.0924 1.3657 0
M  V30 8 C -1.55 5.0068 2.5561 0
M  V30 9 O -0.6909 -0.6902 -0.9992 0
M  V30 10 C 1.2891 -0.6961 0.5062 0 CFG=2
M  V30 11 C -0.1795 -1.8069 -1.7418 0 CFG=1
M  V30 12 O 2.5031 0.024 0.782 0
M  V30 13 C 1.6897 -2.047 -0.1107 0 CFG=2
M  V30 14 C 0.5101 -2.7664 -0.7688 0 CFG=2
M  V30 15 C -1.3587 -2.4615 -2.47 0
M  V30 16 O 2.2297 -2.9165 0.9014 0
M  V30 17 O 1.0041 -3.9342 -1.4331 0
M  V30 18 O -2.3032 -2.9823 -1.5364 0
M  V30 19 H -1.6115 2.7298 1.5517 0
M  V30 20 H -1.3868 1.0938 0.1323 0
M  V30 21 H 0.9273 0.5825 -1.2426 0
M  V30 22 H -2.3432 5.3801 1.9027 0
M  V30 23 H -1.1521 5.8311 3.1547 0
M  V30 24 H -1.9638 4.2556 3.2352 0
M  V30 25 H 0.7943 -0.8717 1.4694 0
M  V30 26 H 0.5228 -1.4493 -2.5062 0
M  V30 27 H 2.2814 0.9707 0.9224 0
M  V30 28 H 2.4984 -1.8984 -0.838 0
M  V30 29 H -0.1765 -3.0984 0.0206 0
M  V30 30 H -1.8824 -1.7282 -3.0924 0
M  V30 31 H -1.0249 -3.2824 -3.1114 0
M  V30 32 H 2.486 -3.7321 0.4303 0
M  V30 33 H 0.2484 -4.5464 -1.5217 0
M  V30 34 H -2.5931 -2.2234 -0.996 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 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 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 13 14
M  V30 19 1 3 19
M  V30 20 1 4 20
M  V30 21 1 6 21
M  V30 22 1 8 22
M  V30 23 1 8 23
M  V30 24 1 8 24
M  V30 25 1 10 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 13 28
M  V30 29 1 14 29
M  V30 30 1 15 30
M  V30 31 1 15 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 18 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446801

>  <DATABASE_ID>
DB03218

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

$$$$
DB02960
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 -2.2462 5.3509 -1.9361 0
M  V30 2 C -3.0434 4.4448 -1.7663 0
M  V30 3 O -4.3628 4.6428 -1.9523 0
M  V30 4 C -2.7396 3.0307 -1.3594 0
M  V30 5 C -1.2455 2.8589 -1.0993 0
M  V30 6 N -0.9538 1.478 -0.6944 0
M  V30 7 C 0.4719 1.3089 -0.4169 0
M  V30 8 C 0.7636 -0.1056 0.0341 0
M  V30 9 C 1.5845 -0.9485 -0.7238 0
M  V30 10 C 0.2065 -0.595 1.2235 0
M  V30 11 C 1.8456 -2.2545 -0.3004 0
M  V30 12 C 0.4623 -1.8996 1.6485 0
M  V30 13 C 1.2827 -2.7437 0.8875 0
M  V30 14 C 1.5979 -4.127 1.3679 0
M  V30 15 N 2.7703 -4.1119 2.2689 0 CHG=1
M  V30 16 H -4.4384 5.5859 -2.2115 0
M  V30 17 H -3.0651 2.3635 -2.1653 0
M  V30 18 H -3.3086 2.8027 -0.4509 0
M  V30 19 H -0.9328 3.552 -0.3082 0
M  V30 20 H -0.6799 3.1129 -2.0045 0
M  V30 21 H -1.2214 0.8405 -1.4443 0
M  V30 22 H 1.0625 1.5448 -1.3107 0
M  V30 23 H 0.7971 1.9922 0.3776 0
M  V30 24 H 2.0209 -0.5915 -1.6557 0
M  V30 25 H -0.4479 0.0481 1.8125 0
M  V30 26 H 2.4829 -2.8799 -0.9238 0
M  V30 27 H -0.0047 -2.2402 2.571 0
M  V30 28 H 1.8378 -4.7993 0.5379 0
M  V30 29 H 0.7633 -4.5588 1.93 0
M  V30 30 H 3.0029 -5.051 2.6093 0
M  V30 31 H 2.591 -3.5068 3.0795 0
M  V30 32 H 3.5901 -3.7277 1.7839 0
M  V30 END ATOM
M  V30 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 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 12 13
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 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 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 END CTAB
M  END
>  <Molecule Name>
5158928

>  <DATABASE_ID>
DB02960

>  <SMILES>
[NH3+]CC1=CC=C(CNCCC(O)=O)C=C1

$$$$
DB03210
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.2563 3.0353 -2.0227 0
M  V30 2 C -2.6138 1.9017 -1.7541 0
M  V30 3 O -3.8455 1.4739 -2.0952 0
M  V30 4 C -1.8255 0.8363 -1.0481 0
M  V30 5 C -0.4363 1.3432 -0.6722 0
M  V30 6 C 0.3663 0.2826 0.0377 0
M  V30 7 C 0.3043 0.1553 1.4296 0
M  V30 8 C 1.1579 -0.615 -0.6863 0
M  V30 9 C 1.0333 -0.8435 2.0827 0
M  V30 10 C 1.884 -1.6112 -0.0259 0
M  V30 11 C 1.8431 -1.7241 1.3644 0
M  V30 12 N 2.5307 -2.7356 2.0101 0
M  V30 13 H -4.2532 2.2461 -2.5407 0
M  V30 14 H -1.7459 -0.0306 -1.7139 0
M  V30 15 H -2.3772 0.5392 -0.1489 0
M  V30 16 H 0.1058 1.6732 -1.5681 0
M  V30 17 H -0.5135 2.2323 -0.0325 0
M  V30 18 H -0.3137 0.8294 2.018 0
M  V30 19 H 1.2144 -0.5498 -1.7703 0
M  V30 20 H 0.9618 -0.9259 3.1637 0
M  V30 21 H 2.4851 -2.3007 -0.6122 0
M  V30 22 H 2.5623 -2.7627 3.0197 0
M  V30 23 H 3.177 -3.3175 1.4959 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
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 7 18
M  V30 19 1 8 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 12 22
M  V30 23 1 12 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
75451

>  <DATABASE_ID>
DB03210

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

$$$$
DB02911
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 N -2.5225 -1.4971 -0.9453 0
M  V30 2 C -3.2219 -1.8075 0.148 0
M  V30 3 C -1.2226 -1.2224 -0.7692 0
M  V30 4 N -2.7413 -1.8414 1.3933 0
M  V30 5 N -4.5421 -2.1107 -0.0201 0
M  V30 6 N -0.5059 -0.8978 -1.9128 0
M  V30 7 C -0.5999 -1.2314 0.4825 0
M  V30 8 C -1.4472 -1.5303 1.5457 0
M  V30 9 C 0.9464 -0.9673 -1.8473 0
M  V30 10 N 0.7541 -0.9528 0.6556 0
M  V30 11 N -0.9684 -1.54 2.8553 0
M  V30 12 C 1.5414 -0.4936 -0.4839 0 CFG=2
M  V30 13 C 1.767 1.0065 -0.3654 0
M  V30 14 C 0.7683 1.9394 -0.6849 0
M  V30 15 C 3.0 1.4889 0.1083 0
M  V30 16 C 1.0012 3.3106 -0.5559 0
M  V30 17 C 3.232 2.8603 0.2362 0
M  V30 18 C 2.2332 3.7707 -0.0984 0
M  V30 19 H -5.0767 -2.3525 0.7945 0
M  V30 20 H -4.9122 -2.0907 -0.9533 0
M  V30 21 H -1.0106 -0.9697 -2.7836 0
M  V30 22 H 1.2291 -2.0176 -1.9969 0
M  V30 23 H 1.3802 -0.401 -2.6791 0
M  V30 24 H 1.1619 -1.0121 1.5759 0
M  V30 25 H -0.3726 -0.7623 3.0993 0
M  V30 26 H -1.692 -1.7876 3.5185 0
M  V30 27 H 2.5269 -0.9725 -0.4102 0
M  V30 28 H -0.209 1.6078 -1.029 0
M  V30 29 H 3.7931 0.7975 0.3847 0
M  V30 30 H 0.2149 4.0177 -0.808 0
M  V30 31 H 4.1914 3.2178 0.6012 0
M  V30 32 H 2.4113 4.8379 0.0031 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 2 4 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 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 7 8
M  V30 19 1 10 12
M  V30 20 1 17 18
M  V30 21 1 5 19
M  V30 22 1 5 20
M  V30 23 1 6 21
M  V30 24 1 9 22
M  V30 25 1 9 23
M  V30 26 1 10 24
M  V30 27 1 11 25
M  V30 28 1 11 26
M  V30 29 1 12 27
M  V30 30 1 14 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 17 31
M  V30 34 1 18 32
M  V30 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>
445109

>  <DATABASE_ID>
DB02911

>  <SMILES>
[H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1

$$$$
DB03221
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 0.5012 1.5044 -0.0835 0
M  V30 2 O 1.4928 1.1142 -1.0634 0
M  V30 3 O 0.1489 2.8779 0.1895 0
M  V30 4 N -0.9262 0.5756 -0.3344 0
M  V30 5 C 1.0879 0.8091 1.4363 0
M  V30 6 C -1.6416 0.9321 -1.5281 0
M  V30 7 C -0.7188 -0.8909 -0.089 0
M  V30 8 S 2.3303 1.5901 2.2797 0
M  V30 9 C 0.6532 -0.3612 2.0303 0
M  V30 10 C -1.204 0.5381 -2.7983 0
M  V30 11 C -2.7744 1.734 -1.3899 0
M  V30 12 C -0.4704 -1.2007 1.4333 0 CFG=2
M  V30 13 C 2.3141 0.3948 3.5073 0
M  V30 14 C 1.3674 -0.5827 3.2546 0
M  V30 15 C -1.9192 0.9275 -3.9318 0
M  V30 16 C -3.495 2.1162 -2.5189 0
M  V30 17 N -0.1221 -2.6047 1.6859 0
M  V30 18 S 3.4643 0.6199 4.8441 0
M  V30 19 O -1.6065 0.6116 -5.2255 0
M  V30 20 C -3.0701 1.7069 -3.7833 0
M  V30 21 C -1.237 -3.5176 1.4866 0
M  V30 22 O 2.925 1.702 5.6312 0
M  V30 23 O 3.6839 -0.7086 5.3647 0
M  V30 24 N 4.9197 1.1376 4.1906 0
M  V30 25 C -0.3445 -0.0059 -5.4487 0
M  V30 26 H 0.1185 -1.2543 -0.699 0
M  V30 27 H -1.6157 -1.4309 -0.4168 0
M  V30 28 H -0.3039 -0.0593 -2.8836 0
M  V30 29 H -3.097 2.0648 -0.406 0
M  V30 30 H -1.3773 -0.9348 1.9944 0
M  V30 31 H 1.2008 -1.4225 3.9221 0
M  V30 32 H -4.3805 2.7382 -2.4172 0
M  V30 33 H 0.6686 -2.8865 1.1076 0
M  V30 34 H -3.6314 2.0108 -4.6642 0
M  V30 35 H -0.9359 -4.5255 1.7888 0
M  V30 36 H -2.0979 -3.2363 2.1016 0
M  V30 37 H -1.5446 -3.5664 0.438 0
M  V30 38 H 5.3655 0.426 3.6156 0
M  V30 39 H 4.8476 2.0629 3.7705 0
M  V30 40 H 0.4745 0.614 -5.069 0
M  V30 41 H -0.2103 -0.1103 -6.5296 0
M  V30 42 H -0.3171 -1.0092 -5.0113 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 9 12
M  V30 26 2 13 14
M  V30 27 1 16 20
M  V30 28 1 7 26
M  V30 29 1 7 27
M  V30 30 1 10 28
M  V30 31 1 11 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 20 34
M  V30 37 1 21 35
M  V30 38 1 21 36
M  V30 39 1 21 37
M  V30 40 1 24 38
M  V30 41 1 24 39
M  V30 42 1 25 40
M  V30 43 1 25 41
M  V30 44 1 25 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4369101

>  <DATABASE_ID>
DB03221

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

$$$$
DB02996
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 S 2.2123 -1.5798 -2.2123 0
M  V30 2 C 0.701 -0.5787 -2.3996 0
M  V30 3 C -0.1032 -0.4642 -1.0974 0 CFG=2
M  V30 4 C -1.4468 0.1198 -1.4648 0
M  V30 5 C 0.5826 0.4318 -0.0483 0
M  V30 6 O -1.6476 1.1329 -2.113 0
M  V30 7 O -2.4771 -0.6026 -0.9859 0
M  V30 8 C -0.1602 0.5444 1.3008 0
M  V30 9 C 0.5633 1.547 2.2048 0
M  V30 10 C -0.2756 -0.8017 2.0173 0
M  V30 11 H 1.6007 -2.7354 -1.9126 0
M  V30 12 H 0.0962 -1.0469 -3.1845 0
M  V30 13 H 0.9927 0.4119 -2.7661 0
M  V30 14 H -0.263 -1.4728 -0.6984 0
M  V30 15 H 1.597 0.063 0.1462 0
M  V30 16 H 0.6979 1.4413 -0.4661 0
M  V30 17 H -3.2746 -0.1106 -1.2754 0
M  V30 18 H -1.1718 0.9304 1.1271 0
M  V30 19 H 0.6217 2.5306 1.7267 0
M  V30 20 H 1.5834 1.217 2.4288 0
M  V30 21 H 0.0309 1.6703 3.154 0
M  V30 22 H -0.9033 -1.5006 1.4572 0
M  V30 23 H 0.7079 -1.2622 2.1578 0
M  V30 24 H -0.7339 -0.6776 3.0046 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 1 11
M  V30 11 1 2 12
M  V30 12 1 2 13
M  V30 13 1 3 14
M  V30 14 1 5 15
M  V30 15 1 5 16
M  V30 16 1 7 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 9 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 10 23
M  V30 23 1 10 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754166

>  <DATABASE_ID>
DB02996

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

$$$$
DB03107
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.658 1.0548 -1.0548 0
M  V30 2 C 0.5263 0.6311 -1.2234 0
M  V30 3 O 0.1265 0.2223 -2.4443 0
M  V30 4 C -0.5744 0.5653 -0.203 0
M  V30 5 C -0.076 0.0283 1.1327 0
M  V30 6 N 0.0322 -1.4302 1.128 0
M  V30 7 H 0.9321 0.314 -2.9946 0
M  V30 8 H -1.4031 -0.0451 -0.5808 0
M  V30 9 H -0.9555 1.5856 -0.0791 0
M  V30 10 H -0.7818 0.3149 1.9206 0
M  V30 11 H 0.8963 0.4589 1.3945 0
M  V30 12 H 0.3775 -1.7452 2.0348 0
M  V30 13 H -0.891 -1.8485 1.0159 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 1 4 5
M  V30 5 1 5 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
239

>  <DATABASE_ID>
DB03107

>  <SMILES>
NCCC(O)=O

$$$$
DB02579
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2251 1.9522 -0.9006 0
M  V30 2 C 0.2337 0.9587 -0.1963 0
M  V30 3 O 0.8433 0.9445 0.9984 0
M  V30 4 C -0.4038 -0.3169 -0.5532 0
M  V30 5 C -0.3949 -1.4102 0.2205 0
M  V30 6 H 1.2089 1.8488 1.0837 0
M  V30 7 H -0.9012 -0.3215 -1.5168 0
M  V30 8 H 0.0973 -1.4257 1.1884 0
M  V30 9 H -0.8865 -2.321 -0.1048 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6581

>  <DATABASE_ID>
DB02579

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

$$$$
DB02828
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 F 2.6602 -1.4859 0.1563 0
M  V30 2 C 1.6013 -2.2295 -0.2715 0
M  V30 3 C 0.2874 -1.5044 -0.1005 0
M  V30 4 O -0.7816 -2.1175 -0.1031 0
M  V30 5 C 0.3525 0.005 0.0013 0
M  V30 6 C -1.0307 0.627 0.1493 0
M  V30 7 C -0.9419 2.1228 0.2352 0
M  V30 8 O 0.0611 2.8082 0.1386 0
M  V30 9 O -2.1463 2.6909 0.4345 0
M  V30 10 H 1.7523 -2.4522 -1.3305 0
M  V30 11 H 1.5864 -3.1537 0.3113 0
M  V30 12 H 0.9734 0.2638 0.8665 0
M  V30 13 H 0.8446 0.3847 -0.9013 0
M  V30 14 H -1.6569 0.368 -0.7117 0
M  V30 15 H -1.513 0.2544 1.0601 0
M  V30 16 H -1.9596 3.6526 0.4692 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 6 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 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 END CTAB
M  END
>  <Molecule Name>
131153

>  <DATABASE_ID>
DB02828

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

$$$$
DB02954
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 -1.4633 -2.2342 -0.7699 0
M  V30 2 C -0.5197 -1.4619 -0.6808 0
M  V30 3 O 0.2966 -1.2508 -1.7281 0
M  V30 4 N -0.1885 -0.753 0.432 0
M  V30 5 O -1.0273 -0.8666 1.5629 0
M  V30 6 C 0.8417 0.2637 0.556 0
M  V30 7 C 0.2885 1.6095 0.1335 0
M  V30 8 O -0.6271 1.8339 -0.6425 0
M  V30 9 O 0.9825 2.6398 0.6674 0
M  V30 10 H -0.1002 -1.8019 -2.4339 0
M  V30 11 H -1.7566 -1.4291 1.2249 0
M  V30 12 H 1.6869 0.0246 -0.0955 0
M  V30 13 H 1.1678 0.3004 1.5998 0
M  V30 14 H 0.535 3.4343 0.3058 0
M  V30 END ATOM
M  V30 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 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4633094

>  <DATABASE_ID>
DB02954

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

$$$$
DB02956
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.5139 -0.6425 -0.8995 0
M  V30 2 S 1.4641 -0.2425 -0.5414 0
M  V30 3 S -1.5328 0.4179 0.5284 0
M  V30 4 S 2.0217 -1.5868 0.9186 0 CHG=-1
M  V30 5 S -1.7279 2.3142 -0.2565 0 CHG=-1
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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5289210

>  <DATABASE_ID>
DB02956

>  <SMILES>
[S-]SSS[S-]

$$$$
DB03384
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.5892 0.0808 -3.9669 0
M  V30 2 C -0.8125 0.3355 -4.2901 0
M  V30 3 C -0.2366 1.4547 -3.4216 0
M  V30 4 N -0.2624 1.1409 -2.0057 0
M  V30 5 C 0.7118 0.3774 -1.4111 0
M  V30 6 O 1.672 -0.0651 -2.0352 0
M  V30 7 C 0.5277 0.119 -8.0E-4 0
M  V30 8 N 1.4385 -0.6362 0.707 0
M  V30 9 C -0.4537 0.4919 0.9022 0
M  V30 10 C 1.0695 -0.755 2.0251 0
M  V30 11 C -0.1239 -0.0511 2.1762 0
M  V30 12 C 1.6964 -1.4257 3.083 0
M  V30 13 C -0.7314 -0.0085 3.4445 0
M  V30 14 C 1.0766 -1.3708 4.3343 0
M  V30 15 C -0.1134 -0.674 4.5031 0
M  V30 16 F -0.6836 -0.6396 5.7156 0
M  V30 17 H -2.7412 -0.9668 -4.7902 0
M  V30 18 H -0.6937 0.5877 -5.3482 0
M  V30 19 H -0.2921 -0.6095 -4.1059 0
M  V30 20 H 0.8021 1.6411 -3.7169 0
M  V30 21 H -0.791 2.3893 -3.562 0
M  V30 22 H -1.0672 1.4315 -1.4702 0
M  V30 23 H 2.2666 -1.0423 0.2908 0
M  V30 24 H -1.3271 1.0928 0.6879 0
M  V30 25 H 2.6258 -1.968 2.9432 0
M  V30 26 H -1.6602 0.5259 3.6102 0
M  V30 27 H 1.5219 -1.8742 5.1874 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 2 10 11
M  V30 17 1 14 15
M  V30 18 1 1 17
M  V30 19 1 2 18
M  V30 20 1 2 19
M  V30 21 1 3 20
M  V30 22 1 3 21
M  V30 23 1 4 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 14 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448573

>  <DATABASE_ID>
DB03384

>  <SMILES>
FC1=CC2=C(NC(=C2)C(=O)NCCS)C=C1

$$$$
DB02767
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.1949 -1.5438 -5.1793 0
M  V30 2 C -6.0292 -1.8137 -4.9408 0
M  V30 3 O -5.5752 -3.074 -5.0778 0
M  V30 4 C -4.9567 -0.8382 -4.5524 0
M  V30 5 C -4.4022 -1.1437 -3.1635 0 CFG=2
M  V30 6 O -5.3596 -0.7682 -2.1718 0
M  V30 7 C -3.0926 -0.3809 -2.9169 0
M  V30 8 C -2.4832 -0.7028 -1.5478 0
M  V30 9 C -1.1594 0.0365 -1.3423 0
M  V30 10 C -0.5491 -0.2842 0.0231 0
M  V30 11 C 0.7743 0.4546 0.2284 0
M  V30 12 C 1.3845 0.1339 1.5939 0
M  V30 13 C 2.708 0.8728 1.7992 0
M  V30 14 C 3.3183 0.552 3.1647 0
M  V30 15 C 4.6418 1.2909 3.3701 0
M  V30 16 C 5.2516 0.9703 4.7346 0
M  V30 17 C 6.5675 1.7029 4.9428 0
M  V30 18 H -6.3741 -3.5849 -5.3278 0
M  V30 19 H -5.394 0.1667 -4.5832 0
M  V30 20 H -4.1767 -0.8853 -5.3209 0
M  V30 21 H -4.2219 -2.2179 -3.0448 0
M  V30 22 H -5.4785 0.197 -2.2052 0
M  V30 23 H -3.28 0.6991 -2.9714 0
M  V30 24 H -2.37 -0.6301 -3.7033 0
M  V30 25 H -2.3159 -1.7836 -1.4667 0
M  V30 26 H -3.1829 -0.4225 -0.7514 0
M  V30 27 H -1.3258 1.1175 -1.4255 0
M  V30 28 H -0.4548 -0.2442 -2.1345 0
M  V30 29 H -0.3832 -1.3652 0.1064 0
M  V30 30 H -1.2535 -0.0031 0.8156 0
M  V30 31 H 0.6082 1.5357 0.1451 0
M  V30 32 H 1.4786 0.1736 -0.5639 0
M  V30 33 H 1.5505 -0.947 1.6772 0
M  V30 34 H 0.6801 0.415 2.3863 0
M  V30 35 H 2.542 1.9538 1.7159 0
M  V30 36 H 3.4124 0.5917 1.0068 0
M  V30 37 H 3.4843 -0.5289 3.2481 0
M  V30 38 H 2.6139 0.8332 3.9572 0
M  V30 39 H 4.476 2.372 3.2867 0
M  V30 40 H 5.3463 1.0101 2.5777 0
M  V30 41 H 4.5529 1.2531 5.5307 0
M  V30 42 H 5.4232 -0.1088 4.8217 0
M  V30 43 H 6.9858 1.4593 5.9244 0
M  V30 44 H 7.3 1.4177 4.1809 0
M  V30 45 H 6.4249 2.7873 4.8939 0
M  V30 END ATOM
M  V30 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 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 3 18
M  V30 18 1 4 19
M  V30 19 1 4 20
M  V30 20 1 5 21
M  V30 21 1 6 22
M  V30 22 1 7 23
M  V30 23 1 7 24
M  V30 24 1 8 25
M  V30 25 1 8 26
M  V30 26 1 9 27
M  V30 27 1 9 28
M  V30 28 1 10 29
M  V30 29 1 10 30
M  V30 30 1 11 31
M  V30 31 1 11 32
M  V30 32 1 12 33
M  V30 33 1 12 34
M  V30 34 1 13 35
M  V30 35 1 13 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 38 1 15 39
M  V30 39 1 15 40
M  V30 40 1 16 41
M  V30 41 1 16 42
M  V30 42 1 17 43
M  V30 43 1 17 44
M  V30 44 1 17 45
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>
5288266

>  <DATABASE_ID>
DB02767

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

$$$$
DB02966
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.6337 4.0456 1.03 0
M  V30 2 C -0.2145 3.0116 0.2781 0
M  V30 3 C 0.8935 3.2531 -0.6654 0
M  V30 4 C -0.7621 1.7997 0.3612 0
M  V30 5 O 1.4296 4.3482 -0.7917 0
M  V30 6 N 1.279 2.1589 -1.3952 0
M  V30 7 N -0.318 0.7511 -0.4218 0
M  V30 8 C 0.7365 0.8996 -1.3212 0
M  V30 9 C -0.9239 -0.5765 -0.2665 0
M  V30 10 O 1.1774 -0.0113 -2.0197 0
M  V30 11 C -0.2682 -1.423 0.8453 0 CFG=2
M  V30 12 N 1.2155 -1.4639 0.7551 0
M  V30 13 C -0.8651 -2.8317 0.788 0
M  V30 14 O -2.024 -3.1154 0.5295 0
M  V30 15 O 0.0185 -3.8055 1.1047 0
M  V30 16 H -1.5746 1.6069 1.0537 0
M  V30 17 H 2.0414 2.2853 -2.0422 0
M  V30 18 H -1.9964 -0.4502 -0.0679 0
M  V30 19 H -0.853 -1.1075 -1.2249 0
M  V30 20 H -0.5195 -1.0077 1.8279 0
M  V30 21 H 1.4832 -1.5847 -0.2266 0
M  V30 22 H 1.528 -2.3204 1.2234 0
M  V30 23 H -0.5019 -4.6349 1.0444 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 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 15 23
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>
126569

>  <DATABASE_ID>
DB02966

>  <SMILES>
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O

$$$$
DB03061
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.1466 0.8407 -3.1365 0
M  V30 2 C -0.36 -0.0927 -3.0875 0
M  V30 3 N -0.2669 -1.016 -2.0784 0
M  V30 4 C -1.1501 -0.9949 -0.9213 0 CFG=2
M  V30 5 C -0.4219 -1.4945 0.337 0
M  V30 6 C -2.3832 -1.8553 -1.1999 0
M  V30 7 C 0.8135 -0.676 0.7355 0
M  V30 8 C 0.4949 0.778 1.0898 0
M  V30 9 C 1.7375 1.5072 1.6032 0
M  V30 10 C 1.4296 2.9549 1.9517 0
M  V30 11 H 0.3766 -0.2852 -3.8852 0
M  V30 12 H 0.3957 -1.774 -2.1782 0
M  V30 13 H -1.495 0.0331 -0.7633 0
M  V30 14 H -0.1022 -2.5335 0.1829 0
M  V30 15 H -1.1235 -1.5064 1.181 0
M  V30 16 H -2.1046 -2.8974 -1.3928 0
M  V30 17 H -2.9228 -1.4906 -2.0809 0
M  V30 18 H -3.0735 -1.8367 -0.3501 0
M  V30 19 H 1.5588 -0.7062 -0.068 0
M  V30 20 H 1.2747 -1.1629 1.6041 0
M  V30 21 H -0.2903 0.8074 1.8548 0
M  V30 22 H 0.1117 1.3047 0.2087 0
M  V30 23 H 2.1273 0.999 2.4928 0
M  V30 24 H 2.5258 1.4803 0.8419 0
M  V30 25 H 2.331 3.4569 2.3169 0
M  V30 26 H 1.0682 3.5014 1.0746 0
M  V30 27 H 0.6659 3.0163 2.7338 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 2 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 8 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 10 26
M  V30 26 1 10 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>
5289037

>  <DATABASE_ID>
DB03061

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

$$$$
DB03166
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4116 -0.9657 -0.0742 0
M  V30 2 C 0.526 -0.1316 -0.1481 0
M  V30 3 O 0.7051 1.0109 -0.8361 0
M  V30 4 C -0.8302 -0.2176 0.4697 0
M  V30 5 H 1.6191 0.9392 -1.1828 0
M  V30 6 H -0.9693 0.6059 1.1743 0
M  V30 7 H -1.595 -0.1898 -0.3102 0
M  V30 8 H -0.9204 -1.1619 1.0139 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
176

>  <DATABASE_ID>
DB03166

>  <SMILES>
CC(O)=O

$$$$
DB02866
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 3.7137 -0.2418 1.1291 0
M  V30 2 O 4.9352 -0.2413 0.3544 0
M  V30 3 O 3.575 0.5605 2.3216 0
M  V30 4 N 3.5177 -1.8438 1.5999 0
M  V30 5 C 2.3262 0.0304 0.0514 0
M  V30 6 C 0.9798 0.0095 0.5248 0
M  V30 7 C 2.6273 0.2793 -1.2967 0
M  V30 8 C -0.0628 0.23 -0.4206 0
M  V30 9 C 0.5963 -0.214 1.8711 0
M  V30 10 C 1.6058 0.5059 -2.2041 0
M  V30 11 C -1.4292 0.2135 -0.0095 0
M  V30 12 C 0.2847 0.4805 -1.7671 0
M  V30 13 C -0.7381 -0.2242 2.272 0
M  V30 14 N -2.4638 0.3936 -0.9452 0
M  V30 15 C -1.7407 -0.0149 1.3376 0
M  V30 16 C -3.4324 1.4446 -0.6688 0
M  V30 17 C -2.9595 -0.8404 -1.5415 0
M  V30 18 H 3.4082 -1.8999 2.612 0
M  V30 19 H 4.2936 -2.4002 1.2394 0
M  V30 20 H 3.6567 0.3028 -1.6485 0
M  V30 21 H 1.3352 -0.3789 2.6502 0
M  V30 22 H 1.8304 0.7056 -3.2484 0
M  V30 23 H -0.4998 0.6715 -2.4983 0
M  V30 24 H -0.9921 -0.3979 3.3143 0
M  V30 25 H -2.7765 -0.0454 1.6634 0
M  V30 26 H -4.1354 1.1486 0.1172 0
M  V30 27 H -4.0124 1.6663 -1.5712 0
M  V30 28 H -2.933 2.3727 -0.3685 0
M  V30 29 H -2.1416 -1.4582 -1.9286 0
M  V30 30 H -3.6216 -0.6142 -2.3843 0
M  V30 31 H -3.5273 -1.4285 -0.8118 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 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 14 16
M  V30 16 1 14 17
M  V30 17 2 10 12
M  V30 18 2 13 15
M  V30 19 1 4 18
M  V30 20 1 4 19
M  V30 21 1 7 20
M  V30 22 1 9 21
M  V30 23 1 10 22
M  V30 24 1 12 23
M  V30 25 1 13 24
M  V30 26 1 15 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 32 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
65077

>  <DATABASE_ID>
DB02866

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

$$$$
DB03294
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 S 1.1771 2.7764 1.1771 0
M  V30 2 O 0.1994 3.8338 1.0707 0
M  V30 3 O 1.9007 2.5036 2.3953 0
M  V30 4 N 2.3291 3.0992 0.001 0
M  V30 5 C 0.4682 1.2667 0.5867 0
M  V30 6 C 1.1899 0.0812 0.7234 0
M  V30 7 C -0.8178 1.2696 0.0203 0
M  V30 8 C 0.5909 -1.0821 0.261 0
M  V30 9 C -1.3951 0.0747 -0.4338 0
M  V30 10 C 1.1857 -2.4235 0.3096 0
M  V30 11 C -0.6896 -1.1177 -0.3182 0
M  V30 12 S 0.0229 -3.566 -0.3817 0
M  V30 13 O 2.2874 -2.7034 0.7453 0
M  V30 14 N -1.1091 -2.379 -0.7181 0
M  V30 15 C -2.4108 -2.6747 -1.2711 0
M  V30 16 H 3.2624 3.0853 0.4149 0
M  V30 17 H 2.1059 3.9757 -0.4721 0
M  V30 18 H 2.1787 0.058 1.1725 0
M  V30 19 H -1.3784 2.1991 -0.0703 0
M  V30 20 H -2.3893 0.0993 -0.8705 0
M  V30 21 H -3.1983 -2.4555 -0.5417 0
M  V30 22 H -2.5937 -2.0786 -2.1718 0
M  V30 23 H -2.507 -3.7289 -1.5551 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 9 11
M  V30 16 1 12 14
M  V30 17 1 4 16
M  V30 18 1 4 17
M  V30 19 1 6 18
M  V30 20 1 7 19
M  V30 21 1 9 20
M  V30 22 1 15 21
M  V30 23 1 15 22
M  V30 24 1 15 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1387

>  <DATABASE_ID>
DB03294

>  <SMILES>
CN1SC(=O)C2=CC(=CC=C12)S(N)(=O)=O

$$$$
DB02991
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.4577 -1.3766 1.2956 0
M  V30 2 C -0.105 -1.3455 2.0802 0
M  V30 3 C 1.0397 -2.482 -0.0816 0
M  V30 4 N -1.0824 -0.5324 1.8263 0
M  V30 5 N -0.2338 -2.283 3.0454 0
M  V30 6 C 2.2512 -2.682 -0.9741 0
M  V30 7 C -0.9635 0.4738 0.86 0
M  V30 8 C -0.2837 1.6628 1.1371 0
M  V30 9 C -1.5953 0.3262 -0.3763 0
M  V30 10 C -0.1987 2.6745 0.1761 0
M  V30 11 C -1.5151 1.3341 -1.3416 0
M  V30 12 C -0.8176 2.5219 -1.0737 0
M  V30 13 C -0.7099 3.601 -2.1229 0
M  V30 14 F -0.5536 4.8487 -1.5978 0
M  V30 15 F 0.3512 3.4098 -2.9545 0
M  V30 16 F -1.8066 3.6737 -2.9287 0
M  V30 17 H 0.7092 -3.4469 0.316 0
M  V30 18 H 0.2196 -2.0552 -0.6659 0
M  V30 19 H 0.547 -2.8645 3.3074 0
M  V30 20 H -1.0891 -2.3068 3.5816 0
M  V30 21 H 1.9965 -3.3517 -1.8023 0
M  V30 22 H 3.0844 -3.1357 -0.4266 0
M  V30 23 H 2.592 -1.7354 -1.4074 0
M  V30 24 H 0.1866 1.798 2.1077 0
M  V30 25 H -2.1542 -0.5819 -0.5855 0
M  V30 26 H 0.3489 3.5856 0.4118 0
M  V30 27 H -2.0078 1.191 -2.302 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 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 13 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 3 17
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3311

>  <DATABASE_ID>
DB02991

>  <SMILES>
CCS\C(N)=N\C1=CC=C(C=C1)C(F)(F)F

$$$$
DB02733
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 Cl 3.2619 6.8516 1.5901 0
M  V30 2 C 2.1749 5.7074 0.8845 0
M  V30 3 C 1.1527 6.0624 0.0015 0
M  V30 4 C 2.3313 4.3667 1.2707 0
M  V30 5 C 0.9637 7.4563 -0.4631 0
M  V30 6 C 0.297 5.0623 -0.4797 0
M  V30 7 C 1.4833 3.3549 0.792 0
M  V30 8 O 1.8154 8.3042 -0.639 0
M  V30 9 O -0.3364 7.728 -0.6913 0
M  V30 10 C 0.4639 3.7288 -0.0856 0
M  V30 11 N 1.6984 2.0403 1.2242 0
M  V30 12 C 1.0378 0.8273 0.9708 0
M  V30 13 N -0.0624 0.7265 0.1769 0
M  V30 14 C 1.5152 -0.3574 1.5546 0
M  V30 15 C -0.655 -0.4666 -0.0296 0
M  V30 16 N 2.5838 -0.6106 2.3917 0
M  V30 17 C 0.822 -1.5172 1.2706 0
M  V30 18 N -0.2634 -1.6388 0.4972 0
M  V30 19 N -1.7404 -0.4305 -0.8522 0
M  V30 20 C 2.5375 -1.9095 2.6046 0
M  V30 21 N 1.4891 -2.5021 1.9474 0
M  V30 22 C -2.568 -1.5689 -1.1983 0 CFG=2
M  V30 23 C 1.145 -3.9167 1.9544 0
M  V30 24 C -2.2382 -2.0961 -2.6217 0
M  V30 25 C -4.0505 -1.1556 -1.0282 0
M  V30 26 C 0.8032 -4.4072 3.3614 0
M  V30 27 C 2.2474 -4.7654 1.3211 0
M  V30 28 C -2.3476 -1.0563 -3.7409 0
M  V30 29 C -0.848 -2.744 -2.6665 0
M  V30 30 O -4.358 0.0505 -1.7276 0
M  V30 31 H 3.13 4.1103 1.9642 0
M  V30 32 H -0.5057 5.3059 -1.1728 0
M  V30 33 H -0.33 8.6675 -0.972 0
M  V30 34 H -0.2236 2.9911 -0.4891 0
M  V30 35 H 2.4913 1.8948 1.843 0
M  V30 36 H -2.0022 0.482 -1.1995 0
M  V30 37 H 3.2325 -2.4675 3.2197 0
M  V30 38 H -2.414 -2.3971 -0.4936 0
M  V30 39 H 0.2447 -4.0285 1.3375 0
M  V30 40 H -2.9605 -2.8923 -2.8484 0
M  V30 41 H -4.7172 -1.9472 -1.3852 0
M  V30 42 H -4.2607 -0.9794 0.033 0
M  V30 43 H 1.67 -4.3579 4.0295 0
M  V30 44 H 0.0066 -3.7989 3.8043 0
M  V30 45 H 0.4586 -5.4465 3.3351 0
M  V30 46 H 3.1739 -4.7262 1.9044 0
M  V30 47 H 1.9373 -5.8136 1.2532 0
M  V30 48 H 2.4766 -4.4152 0.3085 0
M  V30 49 H -3.3741 -0.6998 -3.859 0
M  V30 50 H -2.055 -1.4948 -4.7018 0
M  V30 51 H -1.6981 -0.1937 -3.5613 0
M  V30 52 H -0.0512 -2.0043 -2.5389 0
M  V30 53 H -0.6866 -3.241 -3.6294 0
M  V30 54 H -0.7436 -3.5026 -1.8836 0
M  V30 55 H -5.2718 0.2876 -1.4932 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 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 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 7 10
M  V30 31 1 17 18
M  V30 32 1 20 21
M  V30 33 1 4 31
M  V30 34 1 6 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 19 36
M  V30 39 1 20 37
M  V30 40 1 22 38
M  V30 41 1 23 39
M  V30 42 1 24 40
M  V30 43 1 25 41
M  V30 44 1 25 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 51 1 28 49
M  V30 52 1 28 50
M  V30 53 1 28 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 57 1 30 55
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>
448991

>  <DATABASE_ID>
DB02733

>  <SMILES>
[H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C

$$$$
DB02938
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0649 -2.298 -1.3016 0
M  V30 2 C -2.7513 -1.277 -1.8884 0
M  V30 3 O -3.4536 -0.8605 -2.9609 0
M  V30 4 C -1.6136 -0.3454 -1.5692 0
M  V30 5 C -0.8187 -0.8201 -0.3544 0
M  V30 6 C 0.3359 0.1321 -0.0372 0
M  V30 7 C 1.128 -0.3446 1.1822 0
M  V30 8 C 2.3583 0.5149 1.48 0
M  V30 9 C 2.019 1.9379 1.8963 0
M  V30 10 H -4.1533 -1.5395 -3.0632 0
M  V30 11 H -2.0302 0.6491 -1.3752 0
M  V30 12 H -0.9578 -0.2937 -2.4452 0
M  V30 13 H -0.4271 -1.8279 -0.5411 0
M  V30 14 H -1.4838 -0.8971 0.515 0
M  V30 15 H -0.0666 1.1348 0.145 0
M  V30 16 H 1.0029 0.2014 -0.9049 0
M  V30 17 H 1.4639 -1.3749 1.0111 0
M  V30 18 H 0.4741 -0.3679 2.0626 0
M  V30 19 H 2.9244 0.0411 2.2909 0
M  V30 20 H 3.0182 0.5384 0.605 0
M  V30 21 H 2.9296 2.4707 2.1887 0
M  V30 22 H 1.5581 2.4969 1.0768 0
M  V30 23 H 1.3337 1.9452 2.7498 0
M  V30 END ATOM
M  V30 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 3 10
M  V30 10 1 4 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 6 16
M  V30 16 1 7 17
M  V30 17 1 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
8094

>  <DATABASE_ID>
DB02938

>  <SMILES>
CCCCCCC(O)=O

$$$$
DB03017
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.5531 -0.6158 -0.0769 0
M  V30 2 C -5.5361 -1.2341 -1.1267 0
M  V30 3 O -6.6105 -1.948 -1.5181 0
M  V30 4 C -4.412 -1.3242 -2.1229 0
M  V30 5 C -3.192 -0.5216 -1.6722 0
M  V30 6 C -2.0546 -0.6244 -2.69 0
M  V30 7 C -0.848 0.2535 -2.3458 0
M  V30 8 C -0.1241 -0.1801 -1.0691 0
M  V30 9 C 1.1365 0.6559 -0.8362 0
M  V30 10 C 1.8607 0.2268 0.4421 0
M  V30 11 C 3.1187 1.0668 0.674 0
M  V30 12 C 3.9445 0.6065 1.8788 0
M  V30 13 C 3.2278 0.7978 3.2161 0
M  V30 14 C 4.1303 0.4343 4.3855 0
M  V30 15 H -7.2611 -1.8097 -0.798 0
M  V30 16 H -4.7753 -0.9415 -3.083 0
M  V30 17 H -4.1402 -2.3792 -2.2377 0
M  V30 18 H -2.8602 -0.8909 -0.695 0
M  V30 19 H -3.4727 0.53 -1.5352 0
M  V30 20 H -2.428 -0.3193 -3.6755 0
M  V30 21 H -1.7344 -1.6693 -2.7836 0
M  V30 22 H -1.1679 1.2986 -2.2536 0
M  V30 23 H -0.1452 0.2119 -3.1872 0
M  V30 24 H 0.1469 -1.2402 -1.1419 0
M  V30 25 H -0.7891 -0.0724 -0.2049 0
M  V30 26 H 0.8661 1.7167 -0.7667 0
M  V30 27 H 1.8114 0.5492 -1.6941 0
M  V30 28 H 2.1337 -0.8328 0.3709 0
M  V30 29 H 1.1773 0.3309 1.2922 0
M  V30 30 H 2.8428 2.1211 0.7985 0
M  V30 31 H 3.7557 1.0106 -0.2174 0
M  V30 32 H 4.8805 1.179 1.8896 0
M  V30 33 H 4.2214 -0.4473 1.7539 0
M  V30 34 H 2.9061 1.8404 3.3213 0
M  V30 35 H 2.3298 0.1726 3.2604 0
M  V30 36 H 3.5988 0.5742 5.3321 0
M  V30 37 H 4.4479 -0.6115 4.3252 0
M  V30 38 H 5.0248 1.0652 4.4023 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 3 15
M  V30 15 1 4 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 10 29
M  V30 29 1 11 30
M  V30 30 1 11 31
M  V30 31 1 12 32
M  V30 32 1 12 33
M  V30 33 1 13 34
M  V30 34 1 13 35
M  V30 35 1 14 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3893

>  <DATABASE_ID>
DB03017

>  <SMILES>
CCCCCCCCCCCC(O)=O

$$$$
DB02921
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5146 1.1158 2.9512 0
M  V30 2 C 1.8767 0.4526 1.9812 0
M  V30 3 N 1.0479 0.0732 0.9242 0
M  V30 4 N 3.1789 0.0331 1.8857 0
M  V30 5 C 1.5293 -0.6375 -0.1557 0
M  V30 6 C -0.3435 0.4833 0.9235 0 CFG=2
M  V30 7 C 3.7224 -0.6904 0.8649 0
M  V30 8 C 2.8039 -1.0366 -0.2455 0
M  V30 9 C -1.4796 -0.4589 0.6032 0 CFG=1
M  V30 10 C -0.6592 1.8129 0.2581 0
M  V30 11 C -1.2693 -0.0139 2.0175 0
M  V30 12 O 4.8997 -1.032 0.8615 0
M  V30 13 C 3.369 -1.8059 -1.3935 0
M  V30 14 C -2.4616 0.265 -0.2837 0 CFG=1
M  V30 15 C -1.6432 1.442 -0.8616 0 CFG=1
M  V30 16 C -3.0519 -0.6027 -1.3882 0
M  V30 17 O -2.4782 2.5361 -1.201 0
M  V30 18 O -3.9577 0.1638 -2.1764 0
M  V30 19 H 3.7895 0.29 2.6449 0
M  V30 20 H 0.8197 -0.8602 -0.9464 0
M  V30 21 H -1.2775 -1.488 0.3451 0
M  V30 22 H 0.2294 2.2995 -0.1588 0
M  V30 23 H -1.1076 2.5153 0.9709 0
M  V30 24 H -1.9585 0.6938 2.4649 0
M  V30 25 H -0.8802 -0.7361 2.7276 0
M  V30 26 H 3.7606 -2.7703 -1.054 0
M  V30 27 H 4.1821 -1.2466 -1.8677 0
M  V30 28 H 2.6123 -2.0057 -2.1597 0
M  V30 29 H -3.29 0.6661 0.3163 0
M  V30 30 H -1.0799 1.1336 -1.7514 0
M  V30 31 H -2.269 -0.9894 -2.0494 0
M  V30 32 H -3.5868 -1.4642 -0.9739 0
M  V30 33 H -3.0925 2.2021 -1.885 0
M  V30 34 H -4.7774 0.2607 -1.6572 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 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 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 9 11
M  V30 20 1 14 15
M  V30 21 1 4 19
M  V30 22 1 5 20
M  V30 23 1 9 21
M  V30 24 1 10 22
M  V30 25 1 10 23
M  V30 26 1 11 24
M  V30 27 1 11 25
M  V30 28 1 13 26
M  V30 29 1 13 27
M  V30 30 1 13 28
M  V30 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 18 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 9 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447628

>  <DATABASE_ID>
DB02921

>  <SMILES>
CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2

$$$$
DB02736
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.2934 -0.7338 1.6884 0
M  V30 2 C -0.0804 -0.1596 0.6274 0
M  V30 3 N 0.3612 1.1276 0.5972 0
M  V30 4 C -0.2819 -0.8067 -0.713 0
M  V30 5 H 0.5478 1.6339 -0.2561 0
M  V30 6 H 0.5074 1.5936 1.4833 0
M  V30 7 H -0.0354 -0.1252 -1.5317 0
M  V30 8 H 0.3613 -1.6878 -0.784 0
M  V30 9 H -1.3284 -1.1078 -0.8101 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
178

>  <DATABASE_ID>
DB02736

>  <SMILES>
CC(N)=O

$$$$
DB03127
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.2302 -2.6119 0.5373 0
M  V30 2 C 0.5692 -1.3831 0.633 0
M  V30 3 N 1.6699 -1.2874 1.5374 0 CHG=1
M  V30 4 C -0.0326 -0.2153 -0.0368 0
M  V30 5 C -1.3249 -0.2963 -0.5726 0
M  V30 6 C 0.6814 0.9886 -0.1247 0
M  V30 7 C -1.8925 0.8164 -1.1967 0
M  V30 8 C 0.1059 2.0961 -0.7521 0
M  V30 9 C -1.1776 2.0088 -1.2868 0
M  V30 10 H -0.5451 -2.7572 -0.1229 0
M  V30 11 H 1.7303 -2.2349 1.9302 0
M  V30 12 H 2.5381 -1.0937 1.0386 0
M  V30 13 H 1.484 -0.6235 2.2894 0
M  V30 14 H -1.9246 -1.2008 -0.5063 0
M  V30 15 H 1.6886 1.1004 0.2657 0
M  V30 16 H -2.8975 0.7585 -1.6129 0
M  V30 17 H 0.6561 3.0328 -0.8316 0
M  V30 18 H -1.624 2.8736 -1.7761 0
M  V30 END ATOM
M  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 1 10
M  V30 11 1 3 11
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 7 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
58049682

>  <DATABASE_ID>
DB03127

>  <SMILES>
NC(=[NH2+])C1=CC=CC=C1

$$$$
DB02846
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.9045 1.892 -0.411 0
M  V30 2 C -0.2252 1.2569 1.1119 0
M  V30 3 C -0.2288 0.519 -1.3861 0
M  V30 4 N -0.4706 -0.1755 0.9906 0 CHG=1
M  V30 5 C -0.1918 -0.6722 -0.4422 0 CFG=2
M  V30 6 C 1.1867 -1.3763 -0.4811 0
M  V30 7 O 1.64 -1.4897 0.7058 0
M  V30 8 O 1.6386 -1.7009 -1.5982 0 CHG=-1
M  V30 9 H -0.7405 1.6279 2.0009 0
M  V30 10 H 0.8525 1.4295 1.1834 0
M  V30 11 H -0.8746 0.325 -2.2476 0
M  V30 12 H 0.7591 0.8057 -1.7596 0
M  V30 13 H -1.3883 -0.4739 1.3167 0
M  V30 14 H 0.2696 -0.6977 1.5194 0
M  V30 15 H -0.9785 -1.4018 -0.6628 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 4 5
M  V30 9 1 2 9
M  V30 10 1 2 10
M  V30 11 1 3 11
M  V30 12 1 3 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 5 15
M  V30 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>
6973609

>  <DATABASE_ID>
DB02846

>  <SMILES>
[H][C@]1(CSCN1)C(O)=O

$$$$
DB03231
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 S -2.1841 -4.7773 -0.9702 0
M  V30 2 C -2.3588 -3.148 -1.7113 0
M  V30 3 C -1.551 -4.4167 0.6672 0
M  V30 4 C -2.0488 -2.9301 -3.0732 0
M  V30 5 C -2.8253 -2.0739 -0.9321 0
M  V30 6 C -0.2748 -3.8742 0.9217 0
M  V30 7 C -2.4007 -4.7196 1.7452 0
M  V30 8 C -2.2107 -1.6349 -3.603 0
M  V30 9 C -1.5723 -4.0602 -3.9601 0
M  V30 10 C -2.9648 -0.7968 -1.4752 0
M  V30 11 C 0.0851 -3.5943 2.2555 0
M  V30 12 C 0.7419 -3.5708 -0.1536 0
M  V30 13 C -2.0182 -4.4493 3.0592 0
M  V30 14 C -2.6579 -0.5776 -2.8111 0
M  V30 15 O -1.1271 -3.5954 -5.2317 0
M  V30 16 C -0.7778 -3.8776 3.3134 0
M  V30 17 N 0.6884 -2.187 -0.5659 0
M  V30 18 C 1.5488 -1.2349 -0.0722 0
M  V30 19 O 2.4277 -1.4668 0.7488 0
M  V30 20 C 1.339 0.1484 -0.5762 0
M  V30 21 C 1.5914 1.2218 0.2889 0
M  V30 22 C 0.9235 0.3932 -1.8885 0
M  V30 23 C 1.414 2.5513 -0.1285 0
M  V30 24 C 0.7433 1.7044 -2.3217 0
M  V30 25 N 1.6617 3.6295 0.7523 0
M  V30 26 C 0.9843 2.7703 -1.4486 0
M  V30 27 N 1.8912 3.4037 2.1071 0
M  V30 28 N 1.5882 4.9586 0.4817 0
M  V30 29 C 1.971 4.5896 2.6394 0
M  V30 30 C 1.8026 5.6445 1.6306 0
M  V30 31 C 2.2052 5.0393 4.0234 0
M  V30 32 N 1.8959 6.8824 1.9423 0
M  V30 33 O 2.3131 4.1948 4.9017 0
M  V30 34 N 2.2852 6.3935 4.2467 0
M  V30 35 C 2.1368 7.2145 3.2513 0
M  V30 36 N 2.2239 8.5335 3.5088 0
M  V30 37 H -3.0918 -2.2159 0.1131 0
M  V30 38 H -3.3804 -5.1589 1.5675 0
M  V30 39 H -1.9893 -1.4421 -4.6519 0
M  V30 40 H -0.7236 -4.5728 -3.4967 0
M  V30 41 H -2.3919 -4.7667 -4.1274 0
M  V30 42 H -3.3216 0.0213 -0.8543 0
M  V30 43 H 1.0573 -3.15 2.4723 0
M  V30 44 H 0.5895 -4.1883 -1.0434 0
M  V30 45 H 1.7478 -3.8141 0.2097 0
M  V30 46 H -2.6906 -4.6797 3.8814 0
M  V30 47 H -2.775 0.4131 -3.2427 0
M  V30 48 H -0.8697 -4.3855 -5.7364 0
M  V30 49 H -0.475 -3.6548 4.3336 0
M  V30 50 H -0.0795 -1.9057 -1.159 0
M  V30 51 H 1.9301 1.0134 1.3031 0
M  V30 52 H 0.7583 -0.4225 -2.5871 0
M  V30 53 H 0.4198 1.8988 -3.3415 0
M  V30 54 H 0.8235 3.7784 -1.8184 0
M  V30 55 H 1.6286 5.3584 -0.4432 0
M  V30 56 H 2.1136 9.2036 2.7637 0
M  V30 57 H 2.3998 8.8442 4.4531 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 12 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 1 23 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 35 36
M  V30 36 1 10 14
M  V30 37 1 13 16
M  V30 38 1 24 26
M  V30 39 1 29 30
M  V30 40 2 34 35
M  V30 41 1 5 37
M  V30 42 1 7 38
M  V30 43 1 8 39
M  V30 44 1 9 40
M  V30 45 1 9 41
M  V30 46 1 10 42
M  V30 47 1 11 43
M  V30 48 1 12 44
M  V30 49 1 12 45
M  V30 50 1 13 46
M  V30 51 1 14 47
M  V30 52 1 15 48
M  V30 53 1 16 49
M  V30 54 1 17 50
M  V30 55 1 21 51
M  V30 56 1 22 52
M  V30 57 1 24 53
M  V30 58 1 26 54
M  V30 59 1 28 55
M  V30 60 1 36 56
M  V30 61 1 36 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448408

>  <DATABASE_ID>
DB03231

>  <SMILES>
[H]N([H])C1=NC(=O)C2=NN(N([H])C2=N1)C1=CC=CC(=C1)C(=O)N([H])CC1=CC=CC=C1SC1=CC=CC=C1CO

$$$$
DB02818
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.2727 -3.4918 2.3539 0
M  V30 2 C 0.6963 -2.3675 1.7018 0
M  V30 3 C -0.6778 -2.9422 1.6969 0
M  V30 4 C 0.8449 -1.1097 1.2664 0
M  V30 5 O -0.9374 -4.0762 2.0876 0
M  V30 6 N -1.6657 -2.121 1.2231 0
M  V30 7 N -0.2151 -0.3426 0.8211 0
M  V30 8 C -1.5088 -0.8403 0.7676 0
M  V30 9 C 0.0284 1.0203 0.3296 0
M  V30 10 O -2.4714 -0.2053 0.3442 0
M  V30 11 C 0.1666 1.0913 -1.2023 0 CFG=2
M  V30 12 N 1.3664 0.3479 -1.6854 0
M  V30 13 C 0.2708 2.5575 -1.6214 0
M  V30 14 O 1.2626 3.1035 -2.082 0
M  V30 15 O -0.8702 3.2485 -1.4482 0
M  V30 16 H 1.8232 -0.638 1.2347 0
M  V30 17 H -2.6001 -2.4978 1.2006 0
M  V30 18 H -0.8122 1.6475 0.6533 0
M  V30 19 H 0.9185 1.4322 0.8235 0
M  V30 20 H -0.7083 0.6556 -1.6972 0
M  V30 21 H 2.1955 0.8983 -1.4438 0
M  V30 22 H 1.3541 0.3661 -2.7077 0
M  V30 23 H -0.6741 4.1491 -1.7834 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 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 4 16
M  V30 17 1 6 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 11 20
M  V30 21 1 12 21
M  V30 22 1 12 22
M  V30 23 1 15 23
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>
447196

>  <DATABASE_ID>
DB02818

>  <SMILES>
N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O

$$$$
DB02830
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.8484 4.1957 0.0 0
M  V30 2 C -2.0238 3.6995 0.7565 0
M  V30 3 N -1.6739 2.3698 0.8323 0
M  V30 4 N -1.3072 4.4562 1.6528 0
M  V30 5 C -2.2553 1.3021 0.119 0
M  V30 6 C -1.4971 5.8847 1.7318 0
M  V30 7 C -1.5027 0.122 0.0075 0
M  V30 8 C -3.5369 1.3661 -0.4247 0
M  V30 9 C -0.5337 6.4936 2.7147 0
M  V30 10 C -2.063 -0.9731 -0.6758 0
M  V30 11 C -4.0903 0.2689 -1.0991 0
M  V30 12 C -0.8886 6.6378 4.0635 0
M  V30 13 C 0.7509 6.8776 2.3048 0
M  V30 14 N -1.5642 -2.2295 -0.9565 0
M  V30 15 C -3.3451 -0.9171 -1.2284 0
M  V30 16 C 0.018 7.1728 4.98 0
M  V30 17 C 1.6559 7.4125 3.2228 0
M  V30 18 C -2.4924 -2.9664 -1.6462 0
M  V30 19 C -0.2386 -2.7177 -0.604 0
M  V30 20 C -3.6039 -2.1774 -1.8312 0
M  V30 21 C 1.2888 7.5611 4.5592 0
M  V30 22 C 0.7964 -2.329 -1.6631 0
M  V30 23 C 2.2219 -2.7682 -1.2868 0 CFG=1
M  V30 24 N 2.3432 -4.2181 -1.1486 0
M  V30 25 C 3.2487 -2.2318 -2.2975 0
M  V30 26 C 2.865 -4.8616 -0.0644 0
M  V30 27 C 1.9443 -5.1753 -2.0451 0
M  V30 28 O 4.5557 -2.2978 -1.7346 0
M  V30 29 N 2.7823 -6.1637 -0.1975 0
M  V30 30 C 2.2165 -6.3937 -1.4409 0
M  V30 31 C 1.9736 -7.7439 -1.9619 0
M  V30 32 O 2.2122 -8.7782 -1.3451 0
M  V30 33 N 1.4431 -7.8225 -3.2229 0
M  V30 34 H -0.8576 2.1559 1.3821 0
M  V30 35 H -0.7292 4.0123 2.3482 0
M  V30 36 H -1.3617 6.3197 0.7343 0
M  V30 37 H -2.5341 6.083 2.0283 0
M  V30 38 H -0.5067 0.056 0.4304 0
M  V30 39 H -4.1448 2.262 -0.3293 0
M  V30 40 H -5.0915 0.3393 -1.515 0
M  V30 41 H -1.8762 6.3357 4.4068 0
M  V30 42 H 1.051 6.7628 1.2651 0
M  V30 43 H -0.2673 7.2878 6.0227 0
M  V30 44 H 2.6475 7.7144 2.8954 0
M  V30 45 H -2.2923 -3.9857 -1.9501 0
M  V30 46 H 0.0197 -2.3066 0.378 0
M  V30 47 H -0.3147 -3.805 -0.4932 0
M  V30 48 H -4.51 -2.4728 -2.3438 0
M  V30 49 H 1.9933 7.9798 5.2733 0
M  V30 50 H 0.7845 -1.2382 -1.7886 0
M  V30 51 H 0.5065 -2.7464 -2.636 0
M  V30 52 H 2.4615 -2.3505 -0.299 0
M  V30 53 H 3.2387 -2.804 -3.2315 0
M  V30 54 H 3.0499 -1.1806 -2.5306 0
M  V30 55 H 3.2854 -4.3433 0.7883 0
M  V30 56 H 1.5103 -4.9234 -3.0012 0
M  V30 57 H 5.1899 -2.0577 -2.4336 0
M  V30 58 H 1.2314 -7.0201 -3.7916 0
M  V30 59 H 1.275 -8.7499 -3.5864 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 27 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 11 15
M  V30 34 1 17 21
M  V30 35 2 18 20
M  V30 36 1 29 30
M  V30 37 1 3 34
M  V30 38 1 4 35
M  V30 39 1 6 36
M  V30 40 1 6 37
M  V30 41 1 7 38
M  V30 42 1 8 39
M  V30 43 1 11 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 16 43
M  V30 47 1 17 44
M  V30 48 1 18 45
M  V30 49 1 19 46
M  V30 50 1 19 47
M  V30 51 1 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 25 53
M  V30 57 1 25 54
M  V30 58 1 26 55
M  V30 59 1 27 56
M  V30 60 1 28 57
M  V30 61 1 33 58
M  V30 62 1 33 59
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>
447546

>  <DATABASE_ID>
DB02830

>  <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)NCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

$$$$
DB02641
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 -2.8956 -2.2092 -1.2184 0
M  V30 2 C -2.5927 -1.1917 -1.8275 0
M  V30 3 N -3.3092 -0.787 -2.9159 0
M  V30 4 C -1.4357 -0.2812 -1.4766 0
M  V30 5 C -0.6634 -0.7722 -0.2548 0
M  V30 6 C 0.5006 0.1619 0.081 0
M  V30 7 C 1.2704 -0.3315 1.308 0
M  V30 8 C 2.509 0.509 1.6251 0
M  V30 9 C 2.1847 1.9348 2.0437 0
M  V30 10 H -4.0958 -1.3566 -3.1987 0
M  V30 11 H -3.0913 0.0453 -3.4443 0
M  V30 12 H -1.835 0.723 -1.2915 0
M  V30 13 H -0.7697 -0.2241 -2.3455 0
M  V30 14 H -0.2836 -1.7844 -0.4415 0
M  V30 15 H -1.3402 -0.8431 0.6057 0
M  V30 16 H 0.1101 1.1694 0.2629 0
M  V30 17 H 1.1793 0.2255 -0.7778 0
M  V30 18 H 1.5937 -1.3656 1.1363 0
M  V30 19 H 0.6053 -0.3494 2.18 0
M  V30 20 H 3.058 0.0236 2.4408 0
M  V30 21 H 3.1799 0.5269 0.7586 0
M  V30 22 H 3.0991 2.4531 2.35 0
M  V30 23 H 1.7422 2.5039 1.2211 0
M  V30 24 H 1.489 1.9481 2.8886 0
M  V30 END ATOM
M  V30 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 3 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 9 23
M  V30 23 1 9 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
136449

>  <DATABASE_ID>
DB02641

>  <SMILES>
CCCCCCC(N)=O

$$$$
DB02602
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.8574 -1.1817 0.0 0
M  V30 2 O -2.7343 -0.0432 -0.1447 0
M  V30 3 O -2.3386 -2.5467 0.032 0
M  V30 4 N -0.5271 -1.1024 -1.0849 0
M  V30 5 C -1.0302 -1.0074 1.5649 0
M  V30 6 C -0.2034 0.1628 -1.694 0
M  V30 7 C 0.6446 -1.931 -0.6284 0
M  V30 8 S -1.9305 -0.7039 2.9638 0
M  V30 9 C 0.3268 -1.1366 1.7911 0
M  V30 10 C 0.2124 0.138 -3.0293 0
M  V30 11 C -0.1266 1.3617 -0.9828 0
M  V30 12 C 1.3015 -1.3939 0.669 0
M  V30 13 C -0.5154 -0.7267 3.9326 0
M  V30 14 C 0.6213 -0.9661 3.1773 0
M  V30 15 C 0.6442 1.3012 -3.6739 0
M  V30 16 C 0.3017 2.528 -1.6203 0
M  V30 17 S -0.7474 -0.4404 5.6725 0
M  V30 18 O 1.0065 1.129 -4.9815 0
M  V30 19 C 0.6839 2.4998 -2.9634 0
M  V30 20 O 0.4022 -1.0543 6.2943 0
M  V30 21 O -1.0536 0.9647 5.7859 0
M  V30 22 N -2.0968 -1.305 6.1632 0
M  V30 23 C 1.368 2.2971 -5.7082 0
M  V30 24 H 1.3963 -1.9803 -1.4253 0
M  V30 25 H 0.3007 -2.962 -0.4762 0
M  V30 26 H 0.187 -0.796 -3.5856 0
M  V30 27 H -0.4056 1.4237 0.0641 0
M  V30 28 H 1.8273 -0.4562 0.4518 0
M  V30 29 H 2.0574 -2.1143 1.0037 0
M  V30 30 H 1.6122 -1.0116 3.6173 0
M  V30 31 H 0.3385 3.4637 -1.0666 0
M  V30 32 H 1.0118 3.4275 -3.4209 0
M  V30 33 H -2.9569 -0.9549 5.7436 0
M  V30 34 H -1.9609 -2.3124 6.1077 0
M  V30 35 H 0.5423 3.0161 -5.7391 0
M  V30 36 H 1.5862 1.9962 -6.7374 0
M  V30 37 H 2.2742 2.7523 -5.2951 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 12
M  V30 24 2 13 14
M  V30 25 1 16 19
M  V30 26 1 7 24
M  V30 27 1 7 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 16 31
M  V30 34 1 19 32
M  V30 35 1 22 33
M  V30 36 1 22 34
M  V30 37 1 23 35
M  V30 38 1 23 36
M  V30 39 1 23 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1604

>  <DATABASE_ID>
DB02602

>  <SMILES>
COC1=CC(=CC=C1)N1CCC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

$$$$
DB03076
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 82 86 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.366 0.6426 -0.4819 0
M  V30 2 O -2.6323 1.3321 -0.4303 0
M  V30 3 O -0.6953 0.4681 -1.7474 0
M  V30 4 N -0.29 1.4014 0.5475 0
M  V30 5 N -1.4899 -0.8429 0.2665 0
M  V30 6 C 1.0751 0.8311 0.8114 0 CFG=1
M  V30 7 C -0.8485 2.204 1.6619 0
M  V30 8 C -0.4247 -1.8402 -0.0332 0 CFG=1
M  V30 9 C -2.743 -1.2426 0.922 0
M  V30 10 C 1.0431 -0.4655 1.659 0 CFG=1
M  V30 11 C 2.0053 0.8579 -0.4195 0
M  V30 12 C -0.3139 3.6207 1.6318 0
M  V30 13 C 0.6767 -1.8342 1.0396 0 CFG=1
M  V30 14 C -0.9446 -3.2518 -0.3654 0
M  V30 15 C -3.0274 -0.553 2.2362 0
M  V30 16 O 2.3194 -0.6348 2.3266 0
M  V30 17 O 2.2307 -0.4526 -0.9265 0
M  V30 18 C -0.613 4.4546 0.5397 0
M  V30 19 C 0.4787 4.1167 2.6751 0
M  V30 20 O 0.3225 -2.7069 2.1372 0
M  V30 21 O 0.1203 -4.0007 -0.9655 0
M  V30 22 C -2.3549 -0.935 3.4048 0
M  V30 23 C -3.9829 0.4705 2.3166 0
M  V30 24 C 2.9997 -0.5737 -2.0493 0
M  V30 25 C -0.1099 5.7599 0.4809 0
M  V30 26 C 0.9654 5.4232 2.6301 0
M  V30 27 C -0.1587 -5.28 -1.3581 0
M  V30 28 C -2.6129 -0.2946 4.6183 0
M  V30 29 C -4.241 1.1112 3.5299 0
M  V30 30 C 3.6992 0.4551 -2.68 0
M  V30 31 C 3.07 -1.8691 -2.5694 0
M  V30 32 C -0.3925 6.6754 -0.6616 0
M  V30 33 C 0.6709 6.2419 1.5388 0
M  V30 34 C -1.3826 -5.935 -1.2173 0
M  V30 35 C 0.9125 -5.9546 -1.9499 0
M  V30 36 C -3.5536 0.7306 4.6798 0
M  V30 37 C 4.4608 0.187 -3.8216 0
M  V30 38 C 3.8288 -2.1368 -3.7095 0
M  V30 39 O -0.3175 7.89 -0.5081 0
M  V30 40 N -0.6984 6.087 -1.871 0
M  V30 41 C -1.53 -7.2513 -1.6663 0
M  V30 42 C 0.7664 -7.2682 -2.3983 0
M  V30 43 C 4.5258 -1.1069 -4.3356 0
M  V30 44 C -0.9909 6.89 -3.0304 0
M  V30 45 C -0.4572 -7.9171 -2.2562 0
M  V30 46 H 1.55 1.5762 1.4688 0
M  V30 47 H -1.9371 2.2807 1.6223 0
M  V30 48 H -0.6214 1.7303 2.6229 0
M  V30 49 H 0.069 -1.5322 -0.9583 0
M  V30 50 H -3.575 -1.0885 0.2229 0
M  V30 51 H -2.7636 -2.3171 1.125 0
M  V30 52 H 0.3503 -0.2918 2.4894 0
M  V30 53 H 1.6046 1.5228 -1.1937 0
M  V30 54 H 2.9738 1.26 -0.0931 0
M  V30 55 H 1.5736 -2.3002 0.6144 0
M  V30 56 H -1.2917 -3.7675 0.5366 0
M  V30 57 H -1.7728 -3.1667 -1.0803 0
M  V30 58 H 2.9821 -0.8457 1.641 0
M  V30 59 H -1.2612 4.0709 -0.2444 0
M  V30 60 H 0.7186 3.4915 3.5328 0
M  V30 61 H 1.0532 -2.6288 2.7822 0
M  V30 62 H -1.629 -1.7439 3.3798 0
M  V30 63 H -4.5253 0.7878 1.427 0
M  V30 64 H 1.5732 5.8078 3.4456 0
M  V30 65 H -2.0842 -0.6022 5.5169 0
M  V30 66 H -4.9793 1.9081 3.5752 0
M  V30 67 H 3.6737 1.4759 -2.3144 0
M  V30 68 H 2.5207 -2.6762 -2.0911 0
M  V30 69 H 1.0529 7.2611 1.5132 0
M  V30 70 H -2.2422 -5.4544 -0.7633 0
M  V30 71 H 1.8697 -5.4526 -2.0631 0
M  V30 72 H -3.7574 1.2274 5.6248 0
M  V30 73 H 5.0015 0.9921 -4.313 0
M  V30 74 H 3.8695 -3.1461 -4.1097 0
M  V30 75 H -0.6482 5.0845 -1.9851 0
M  V30 76 H -2.4856 -7.7575 -1.5545 0
M  V30 77 H 1.6065 -7.782 -2.8572 0
M  V30 78 H 5.115 -1.3105 -5.2258 0
M  V30 79 H -0.0637 7.3469 -3.3862 0
M  V30 80 H -1.7074 7.6739 -2.7704 0
M  V30 81 H -1.4091 6.245 -3.8065 0
M  V30 82 H -0.5753 -8.9398 -2.6041 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 15 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 2 25 33
M  V30 33 2 27 34
M  V30 34 1 27 35
M  V30 35 2 28 36
M  V30 36 1 30 37
M  V30 37 2 31 38
M  V30 38 2 32 39
M  V30 39 1 32 40
M  V30 40 1 34 41
M  V30 41 2 35 42
M  V30 42 2 37 43
M  V30 43 1 40 44
M  V30 44 2 41 45
M  V30 45 1 10 13
M  V30 46 1 26 33
M  V30 47 1 29 36
M  V30 48 1 38 43
M  V30 49 1 42 45
M  V30 50 1 6 46
M  V30 51 1 7 47
M  V30 52 1 7 48
M  V30 53 1 8 49
M  V30 54 1 9 50
M  V30 55 1 9 51
M  V30 56 1 10 52
M  V30 57 1 11 53
M  V30 58 1 11 54
M  V30 59 1 13 55
M  V30 60 1 14 56
M  V30 61 1 14 57
M  V30 62 1 16 58
M  V30 63 1 18 59
M  V30 64 1 19 60
M  V30 65 1 20 61
M  V30 66 1 22 62
M  V30 67 1 23 63
M  V30 68 1 26 64
M  V30 69 1 28 65
M  V30 70 1 29 66
M  V30 71 1 30 67
M  V30 72 1 31 68
M  V30 73 1 33 69
M  V30 74 1 34 70
M  V30 75 1 35 71
M  V30 76 1 36 72
M  V30 77 1 37 73
M  V30 78 1 38 74
M  V30 79 1 40 75
M  V30 80 1 41 76
M  V30 81 1 42 77
M  V30 82 1 43 78
M  V30 83 1 44 79
M  V30 84 1 44 80
M  V30 85 1 44 81
M  V30 86 1 45 82
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 8 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445754

>  <DATABASE_ID>
DB03076

>  <SMILES>
CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1

$$$$
DB03053
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 -0.2483 -0.9109 1.1594 0 CFG=1
M  V30 2 O -1.5041 -0.441 1.8307 0
M  V30 3 O 1.043 -0.3472 1.9303 0
M  V30 4 O 0.0025 -2.3057 0.6702 0 CHG=-1
M  V30 5 C -0.2938 0.0632 -0.4647 0
M  V30 6 N -1.4272 -0.2812 -1.3821 0
M  V30 7 C 0.1794 1.4922 -0.4196 0
M  V30 8 C 1.0305 0.4387 -1.0752 0
M  V30 9 H 1.0882 -0.8326 2.7693 0
M  V30 10 H -1.3547 -1.3018 -1.47 0
M  V30 11 H -2.2528 -0.19 -0.778 0
M  V30 12 H -0.3274 2.2099 -1.0499 0
M  V30 13 H 0.4861 1.8753 0.5459 0
M  V30 14 H 1.1056 0.436 -2.1539 0
M  V30 15 H 1.9203 0.1001 -0.5588 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 8
M  V30 9 1 3 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 14 1 8 14
M  V30 15 1 8 15
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>
194762

>  <DATABASE_ID>
DB03053

>  <SMILES>
NC1(CC1)[P@](O)([O-])=O

$$$$
DB03164
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.2454 0.0 -0.2334 0 CHG=1
M  V30 2 C -0.1611 0.4428 0.4445 0
M  V30 3 C -1.1144 -0.9552 -1.1742 0
M  V30 4 C -2.5812 0.5439 0.036 0
M  V30 5 N -0.2365 1.4172 1.4165 0
M  V30 6 C 1.0398 -0.1574 0.0894 0
M  V30 7 N 0.0107 -1.5647 -1.5547 0
M  V30 8 N 2.3453 -0.0267 0.4976 0
M  V30 9 C 1.0929 -1.1341 -0.8896 0
M  V30 10 C 3.099 -0.9046 -0.2333 0
M  V30 11 N 2.3604 -1.585 -1.0791 0
M  V30 12 H -2.0127 -1.2812 -1.6944 0
M  V30 13 H -2.8241 0.3456 1.0834 0
M  V30 14 H -3.3263 0.0665 -0.6052 0
M  V30 15 H -2.5593 1.6172 -0.1708 0
M  V30 16 H -1.0891 1.8773 1.703 0
M  V30 17 H 0.5989 1.7227 1.9026 0
M  V30 18 H 2.7068 0.5973 1.2066 0
M  V30 19 H 4.1711 -1.0024 -0.1062 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 3 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 7 9
M  V30 12 2 10 11
M  V30 13 1 3 12
M  V30 14 1 4 13
M  V30 15 1 4 14
M  V30 16 1 4 15
M  V30 17 1 5 16
M  V30 18 1 5 17
M  V30 19 1 8 18
M  V30 20 1 10 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444453

>  <DATABASE_ID>
DB03164

>  <SMILES>
[H]N([H])C1=[N+](C)C=NC2=C1N([H])C=N2

$$$$
DB03187
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4051 -0.5672 2.5953 0
M  V30 2 S -0.7738 0.8935 3.4396 0
M  V30 3 C -0.2469 -0.6881 0.8706 0 CFG=2
M  V30 4 C 0.0809 2.4212 2.9143 0
M  V30 5 C -1.5834 -1.4592 0.8904 0
M  V30 6 C 0.8043 -1.3705 -0.0304 0
M  V30 7 C -0.6666 3.6573 3.4083 0
M  V30 8 C -2.3162 -1.3953 -0.4525 0
M  V30 9 C 2.1011 -0.5638 -0.1965 0
M  V30 10 O -1.853 3.8656 2.6483 0
M  V30 11 S -3.9352 -2.2268 -0.3171 0
M  V30 12 C 3.0468 -1.2414 -1.1953 0
M  V30 13 C -4.474 -2.0871 -2.0336 0
M  V30 14 C 4.3582 -0.4761 -1.3706 0
M  V30 15 N -4.7298 -0.7002 -2.3608 0
M  V30 16 C 4.1932 0.7969 -2.1576 0
M  V30 17 O 3.214 1.1635 -2.7835 0
M  V30 18 O 5.3106 1.5499 -2.1331 0
M  V30 19 H -0.4129 0.3297 0.4989 0
M  V30 20 H 1.0894 2.4131 3.3388 0
M  V30 21 H 0.1428 2.4348 1.8218 0
M  V30 22 H -2.2434 -1.0364 1.6584 0
M  V30 23 H -1.4014 -2.5073 1.1637 0
M  V30 24 H 0.381 -1.5138 -1.0307 0
M  V30 25 H 1.0376 -2.3733 0.3504 0
M  V30 26 H -0.9247 3.5832 4.4703 0
M  V30 27 H -0.0354 4.5416 3.2722 0
M  V30 28 H -2.4689 -0.3513 -0.7428 0
M  V30 29 H -1.7428 -1.9005 -1.2335 0
M  V30 30 H 2.6177 -0.4635 0.7639 0
M  V30 31 H 1.8548 0.4476 -0.5391 0
M  V30 32 H -2.3477 4.5837 3.079 0
M  V30 33 H 2.5451 -1.3573 -2.1635 0
M  V30 34 H 3.2795 -2.2501 -0.8326 0
M  V30 35 H -5.3938 -2.6687 -2.1483 0
M  V30 36 H -3.722 -2.5139 -2.7033 0
M  V30 37 H 4.7864 -0.2367 -0.3911 0
M  V30 38 H 5.0683 -1.1061 -1.9178 0
M  V30 39 H -5.3558 -0.3259 -1.6486 0
M  V30 40 H -5.236 -0.6522 -3.2422 0
M  V30 41 H 5.0845 2.3281 -2.6846 0
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 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 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 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 12 33
M  V30 33 1 12 34
M  V30 34 1 13 35
M  V30 35 1 13 36
M  V30 36 1 14 37
M  V30 37 1 14 38
M  V30 38 1 15 39
M  V30 39 1 15 40
M  V30 40 1 18 41
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>
5289084

>  <DATABASE_ID>
DB03187

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

$$$$
DB03312
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.6662 -6.554 0.9689 0
M  V30 2 C 2.7212 -4.7335 0.5944 0
M  V30 3 C 1.6574 -3.9268 0.7 0
M  V30 4 C 1.5946 -2.4948 0.4317 0
M  V30 5 C 2.766 -1.6818 -0.0212 0
M  V30 6 C 0.4361 -1.8306 0.5859 0
M  V30 7 O 3.8889 -2.1462 -0.1891 0
M  V30 8 N 2.5295 -0.3555 -0.2454 0
M  V30 9 N 0.2828 -0.4734 0.3534 0
M  V30 10 C 1.3421 0.3034 -0.0859 0
M  V30 11 C -1.0387 0.1296 0.5344 0 CFG=2
M  V30 12 O 1.2837 1.5072 -0.3225 0
M  V30 13 O -1.5378 0.5405 -0.7446 0
M  V30 14 C -1.1079 1.3115 1.495 0
M  V30 15 C -2.0908 1.8631 -0.5912 0 CFG=1
M  V30 16 C -1.4033 2.5 0.6085 0 CFG=1
M  V30 17 C -1.8706 2.6409 -1.8854 0
M  V30 18 O -2.2407 3.4245 1.2905 0
M  V30 19 O -2.5655 1.9993 -2.9548 0
M  V30 20 H 3.7077 -4.4124 0.2843 0
M  V30 21 H 0.7211 -4.3821 1.0226 0
M  V30 22 H -0.4588 -2.3592 0.9063 0
M  V30 23 H 3.3114 0.1972 -0.5598 0
M  V30 24 H -1.7282 -0.641 0.9008 0
M  V30 25 H -1.9256 1.1585 2.2114 0
M  V30 26 H -0.2022 1.4469 2.0952 0
M  V30 27 H -3.1676 1.7437 -0.4163 0
M  V30 28 H -0.4794 3.0164 0.3331 0
M  V30 29 H -2.2451 3.6653 -1.8019 0
M  V30 30 H -0.8106 2.671 -2.1569 0
M  V30 31 H -2.3035 4.2291 0.7458 0
M  V30 32 H -2.2927 1.0622 -2.9174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 10
M  V30 20 1 15 16
M  V30 21 1 2 20
M  V30 22 1 3 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 11 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 16 28
M  V30 30 1 17 29
M  V30 31 1 17 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 11 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446727

>  <DATABASE_ID>
DB03312

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

$$$$
DB03337
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 1.4201 0.0788 0.9466 0
M  V30 2 C 1.3624 -0.214 -0.2407 0
M  V30 3 N 0.3169 0.1157 -1.0903 0
M  V30 4 N 2.3357 -0.9244 -0.9286 0
M  V30 5 C -0.7895 0.9304 -0.7791 0
M  V30 6 C 3.4827 -1.5231 -0.3722 0
M  V30 7 C -0.7745 1.8812 0.2444 0
M  V30 8 C -1.9334 0.8043 -1.5774 0
M  V30 9 C 3.5749 -1.891 0.9726 0
M  V30 10 C 4.5555 -1.7949 -1.2302 0
M  V30 11 C -1.8981 2.6777 0.4859 0
M  V30 12 C -3.0581 1.5988 -1.337 0
M  V30 13 C 4.7338 -2.5026 1.4626 0
M  V30 14 C 5.7153 -2.4079 -0.7454 0
M  V30 15 C -3.0443 2.5208 -0.2898 0
M  V30 16 C 5.804 -2.7612 0.6033 0
M  V30 17 O -4.104 3.3564 -0.0225 0
M  V30 18 C 7.0377 -3.4026 1.1278 0
M  V30 19 C -5.3527 2.7827 0.0594 0
M  V30 20 N 7.6927 -4.293 0.4531 0
M  V30 21 N 7.5198 -3.0612 2.3467 0
M  V30 22 C -6.3956 3.4393 -0.5945 0
M  V30 23 C -5.6085 1.6367 0.8169 0
M  V30 24 C -7.6918 2.9281 -0.5241 0
M  V30 25 C -6.9061 1.1275 0.8856 0
M  V30 26 C -7.9456 1.7706 0.2124 0
M  V30 27 H 0.2689 -0.3906 -1.9604 0
M  V30 28 H 2.2947 -0.879 -1.9349 0
M  V30 29 H 0.1053 2.0315 0.8639 0
M  V30 30 H -1.9697 0.0863 -2.3919 0
M  V30 31 H 2.751 -1.7224 1.6613 0
M  V30 32 H 4.5124 -1.5197 -2.2807 0
M  V30 33 H -1.8758 3.416 1.2829 0
M  V30 34 H -3.935 1.496 -1.9701 0
M  V30 35 H 4.7792 -2.7927 2.5089 0
M  V30 36 H 6.5511 -2.5809 -1.4183 0
M  V30 37 H 7.2229 -4.5044 -0.4311 0
M  V30 38 H 7.1427 -2.3092 2.9045 0
M  V30 39 H 8.3704 -3.517 2.6509 0
M  V30 40 H -6.1974 4.3455 -1.16 0
M  V30 41 H -4.8085 1.142 1.3604 0
M  V30 42 H -8.5042 3.4349 -1.0383 0
M  V30 43 H -7.1074 0.2339 1.4707 0
M  V30 44 H -8.9564 1.3745 0.2701 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 12 15
M  V30 27 1 14 16
M  V30 28 1 25 26
M  V30 29 1 3 27
M  V30 30 1 4 28
M  V30 31 1 7 29
M  V30 32 1 8 30
M  V30 33 1 9 31
M  V30 34 1 10 32
M  V30 35 1 11 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 14 36
M  V30 39 1 20 37
M  V30 40 1 21 38
M  V30 41 1 21 39
M  V30 42 1 22 40
M  V30 43 1 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 END CTAB
M  END
>  <Molecule Name>
444581

>  <DATABASE_ID>
DB03337

>  <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1

$$$$
DB02581
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 82 85 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.5269 4.2432 -1.4395 0
M  V30 2 C 4.0316 4.7571 -0.7029 0
M  V30 3 C 3.3531 3.9223 0.21 0
M  V30 4 C 3.5179 6.0275 -1.0393 0
M  V30 5 Cl 4.0409 2.3839 0.6522 0
M  V30 6 C 2.1446 4.3576 0.7832 0
M  V30 7 O 4.2434 6.7674 -1.9375 0
M  V30 8 C 2.3269 6.4563 -0.4539 0
M  V30 9 C 1.3597 3.5577 1.7229 0
M  V30 10 C 1.6521 5.6303 0.4473 0
M  V30 11 C 3.7782 8.0749 -2.2672 0
M  V30 12 N 0.9028 4.0883 2.8665 0
M  V30 13 C 0.9169 2.2181 1.588 0
M  V30 14 C 4.7476 8.6624 -3.2297 0
M  V30 15 N 0.2411 3.0868 3.4719 0
M  V30 16 C 0.2034 1.9299 2.7354 0
M  V30 17 O 4.4241 9.8936 -3.7218 0
M  V30 18 C 5.9482 8.2457 -3.7657 0
M  V30 19 C -0.3474 3.3267 4.7695 0
M  V30 20 C -0.4911 0.669 3.1662 0
M  V30 21 C 5.4208 10.2735 -4.5818 0
M  V30 22 C 6.3796 9.2776 -4.6325 0
M  V30 23 C -1.6806 0.3558 2.244 0
M  V30 24 C 0.4823 -0.5203 3.2 0
M  V30 25 C 5.31 11.5486 -5.2373 0
M  V30 26 C -2.3623 -0.9464 2.655 0
M  V30 27 C -0.2417 -1.8047 3.5942 0
M  V30 28 O 4.4209 12.3823 -5.139 0
M  V30 29 O 6.3656 11.7832 -6.0521 0
M  V30 30 N -1.3968 -2.0417 2.731 0
M  V30 31 C -1.5382 -3.2797 2.1109 0
M  V30 32 O -0.7146 -4.1871 2.2605 0
M  V30 33 C -2.7712 -3.4868 1.2243 0
M  V30 34 N -2.7649 -4.7995 0.623 0
M  V30 35 C -3.7709 -5.2388 -0.1983 0
M  V30 36 O -4.7525 -4.5535 -0.4806 0
M  V30 37 C -3.5713 -6.6568 -0.7565 0 CFG=2
M  V30 38 N -3.1359 -7.5499 0.3314 0
M  V30 39 C -2.4854 -6.6326 -1.8433 0
M  V30 40 C -3.9992 -7.8885 1.2171 0
M  V30 41 C -2.2368 -7.9887 -2.5352 0
M  V30 42 N -5.2904 -7.5293 1.3326 0
M  V30 43 N -3.6222 -8.7126 2.2071 0
M  V30 44 C -1.0752 -7.8573 -3.5243 0
M  V30 45 C -3.4759 -8.5113 -3.2632 0
M  V30 46 H 1.8882 7.4256 -0.6703 0
M  V30 47 H 0.7243 5.9852 0.8973 0
M  V30 48 H 3.7392 8.7043 -1.3706 0
M  V30 49 H 2.7916 8.019 -2.7416 0
M  V30 50 H 1.0997 1.5457 0.7608 0
M  V30 51 H 6.4458 7.3086 -3.5526 0
M  V30 52 H 0.1093 2.6407 5.4868 0
M  V30 53 H -0.1575 4.3596 5.0736 0
M  V30 54 H -1.4244 3.156 4.6972 0
M  V30 55 H -0.8846 0.7986 4.1827 0
M  V30 56 H 7.2818 9.3018 -5.2285 0
M  V30 57 H -2.4088 1.1758 2.2705 0
M  V30 58 H -1.3392 0.2679 1.204 0
M  V30 59 H 0.9443 -0.6604 2.2139 0
M  V30 60 H 1.2973 -0.3251 3.9077 0
M  V30 61 H -2.8118 -0.8429 3.65 0
M  V30 62 H -3.1739 -1.1648 1.9586 0
M  V30 63 H 0.4605 -2.6434 3.562 0
M  V30 64 H -0.614 -1.7329 4.6233 0
M  V30 65 H 6.1602 12.6659 -6.423 0
M  V30 66 H -3.6801 -3.3919 1.8268 0
M  V30 67 H -2.7788 -2.747 0.4178 0
M  V30 68 H -2.0431 -5.4645 0.8991 0
M  V30 69 H -4.5229 -6.9888 -1.1866 0
M  V30 70 H -1.5391 -6.2891 -1.4035 0
M  V30 71 H -2.7553 -5.8829 -2.5996 0
M  V30 72 H -1.9455 -8.7288 -1.7798 0
M  V30 73 H -5.8304 -7.7732 2.147 0
M  V30 74 H -5.7151 -6.8734 0.6898 0
M  V30 75 H -4.2688 -9.1502 2.8405 0
M  V30 76 H -2.6641 -9.0366 2.195 0
M  V30 77 H -0.1654 -7.5231 -3.0143 0
M  V30 78 H -1.3059 -7.1355 -4.3152 0
M  V30 79 H -0.8559 -8.8203 -3.9976 0
M  V30 80 H -4.2796 -8.7513 -2.5607 0
M  V30 81 H -3.8555 -7.7752 -3.9798 0
M  V30 82 H -3.2446 -9.4298 -3.8133 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 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 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 2 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 8 10
M  V30 46 1 15 16
M  V30 47 2 21 22
M  V30 48 1 27 30
M  V30 49 1 8 46
M  V30 50 1 10 47
M  V30 51 1 11 48
M  V30 52 1 11 49
M  V30 53 1 13 50
M  V30 54 1 18 51
M  V30 55 1 19 52
M  V30 56 1 19 53
M  V30 57 1 19 54
M  V30 58 1 20 55
M  V30 59 1 22 56
M  V30 60 1 23 57
M  V30 61 1 23 58
M  V30 62 1 24 59
M  V30 63 1 24 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 29 65
M  V30 69 1 33 66
M  V30 70 1 33 67
M  V30 71 1 34 68
M  V30 72 1 37 69
M  V30 73 1 39 70
M  V30 74 1 39 71
M  V30 75 1 41 72
M  V30 76 1 42 73
M  V30 77 1 42 74
M  V30 78 1 43 75
M  V30 79 1 43 76
M  V30 80 1 44 77
M  V30 81 1 44 78
M  V30 82 1 44 79
M  V30 83 1 45 80
M  V30 84 1 45 81
M  V30 85 1 45 82
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288251

>  <DATABASE_ID>
DB02581

>  <SMILES>
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=CC=C(OCC2=CC=C(O2)C(O)=O)C(Cl)=C1Cl

$$$$
DB02567
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 Cl 3.6367 3.9678 -2.1477 0
M  V30 2 C 2.3233 4.4632 -3.1628 0
M  V30 3 C 1.0318 3.9229 -3.0232 0
M  V30 4 C 2.5973 5.4223 -4.1445 0
M  V30 5 C 0.7366 2.9235 -1.9772 0
M  V30 6 C 0.0251 4.3747 -3.896 0
M  V30 7 C 1.588 5.8581 -5.0001 0
M  V30 8 C 0.286 3.3843 -0.6199 0
M  V30 9 C 0.873 1.6159 -2.2477 0
M  V30 10 Cl -1.5948 3.7663 -3.8168 0
M  V30 11 C 0.3031 5.334 -4.8764 0
M  V30 12 O 0.1694 4.5898 -0.4017 0
M  V30 13 N 0.0233 2.4039 0.324 0
M  V30 14 C 0.5804 0.638 -1.2136 0
M  V30 15 C 0.1643 1.0203 0.0461 0
M  V30 16 C -0.4138 2.7812 1.6567 0
M  V30 17 C 0.6915 -0.7183 -1.4033 0
M  V30 18 N -0.1141 0.1307 1.0231 0
M  V30 19 N 0.4216 -1.6296 -0.4498 0
M  V30 20 C 0.0248 -1.175 0.7459 0
M  V30 21 N -0.2817 -2.0313 1.7988 0
M  V30 22 C -0.2655 -3.4211 1.9632 0
M  V30 23 C -0.6937 -3.9557 3.1918 0
M  V30 24 C 0.1444 -4.319 0.9734 0
M  V30 25 C -0.715 -5.3373 3.4252 0
M  V30 26 C 0.1415 -5.6991 1.2003 0
M  V30 27 S -1.2517 -6.0044 4.9904 0
M  V30 28 C -0.2828 -6.2069 2.4255 0
M  V30 29 C -2.9769 -5.4488 4.977 0
M  V30 30 H 3.5983 5.8371 -4.2427 0
M  V30 31 H 1.8013 6.6074 -5.759 0
M  V30 32 H 1.197 1.2613 -3.2209 0
M  V30 33 H -0.4825 5.6799 -5.5447 0
M  V30 34 H 0.3073 2.4133 2.3939 0
M  V30 35 H -1.4011 2.3497 1.8514 0
M  V30 36 H -0.4889 3.8668 1.766 0
M  V30 37 H 1.0098 -1.1386 -2.3531 0
M  V30 38 H -0.5591 -1.4804 2.5981 0
M  V30 39 H -1.0076 -3.2819 3.9854 0
M  V30 40 H 0.4851 -3.9665 0.0048 0
M  V30 41 H 0.4746 -6.3752 0.4171 0
M  V30 42 H -0.2759 -7.2815 2.5901 0
M  V30 43 H -3.0356 -4.358 5.0193 0
M  V30 44 H -3.4897 -5.8553 5.8529 0
M  V30 45 H -3.4878 -5.8062 4.0786 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 8 12
M  V30 12 1 8 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 15 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 27 29
M  V30 29 1 7 11
M  V30 30 2 14 15
M  V30 31 1 19 20
M  V30 32 1 26 28
M  V30 33 1 4 30
M  V30 34 1 7 31
M  V30 35 1 9 32
M  V30 36 1 11 33
M  V30 37 1 16 34
M  V30 38 1 16 35
M  V30 39 1 16 36
M  V30 40 1 17 37
M  V30 41 1 21 38
M  V30 42 1 23 39
M  V30 43 1 24 40
M  V30 44 1 26 41
M  V30 45 1 28 42
M  V30 46 1 29 43
M  V30 47 1 29 44
M  V30 48 1 29 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447077

>  <DATABASE_ID>
DB02567

>  <SMILES>
CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1

$$$$
DB02555
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 89 92 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.3114 5.0267 -1.7531 0
M  V30 2 C 3.0286 3.9928 -0.5455 0
M  V30 3 C 2.2212 3.288 0.3719 0
M  V30 4 C 4.4343 3.886 -0.4997 0
M  V30 5 Cl 0.4906 3.4878 0.3343 0
M  V30 6 C 2.825 2.4587 1.3342 0
M  V30 7 O 5.1394 4.5971 -1.4364 0
M  V30 8 C 5.0241 3.0696 0.4649 0
M  V30 9 C 2.0728 1.6748 2.3131 0
M  V30 10 C 4.2268 2.3687 1.3717 0
M  V30 11 C 6.5546 4.7002 -1.2793 0
M  V30 12 N 2.4025 1.6938 3.6126 0
M  V30 13 C 0.9962 0.7808 2.0888 0
M  V30 14 C 7.1195 5.6579 -2.3044 0
M  V30 15 N 1.5195 0.8711 4.2049 0
M  V30 16 C 0.6388 0.2881 3.3289 0
M  V30 17 C 6.4029 6.7832 -2.7296 0
M  V30 18 C 8.4136 5.4641 -2.8045 0
M  V30 19 C 1.5951 0.6833 5.6356 0
M  V30 20 C -0.4396 -0.6789 3.7283 0
M  V30 21 C 6.9588 7.676 -3.6516 0
M  V30 22 C 8.9697 6.3602 -3.7258 0
M  V30 23 C -1.7998 -0.2855 3.1268 0
M  V30 24 C -0.0704 -2.1112 3.3132 0
M  V30 25 C 8.2484 7.4736 -4.1552 0
M  V30 26 C -2.877 -1.2986 3.505 0
M  V30 27 C -1.1814 -3.0894 3.685 0
M  V30 28 N 8.7325 8.4132 -5.0877 0
M  V30 29 N -2.4669 -2.6552 3.1439 0
M  V30 30 C 10.0162 8.5084 -5.5938 0
M  V30 31 C -3.2272 -3.5513 2.3986 0
M  V30 32 O 10.98 7.8094 -5.3037 0
M  V30 33 C 10.1478 9.6385 -6.5837 0
M  V30 34 O -2.8463 -4.7034 2.1705 0
M  V30 35 C -4.5759 -3.0574 1.8635 0
M  V30 36 N -5.2346 -4.084 1.0905 0
M  V30 37 C -6.4677 -3.9002 0.5201 0
M  V30 38 O -7.1066 -2.8547 0.6277 0
M  V30 39 C -6.9913 -5.1031 -0.2804 0 CFG=2
M  V30 40 N -6.7871 -6.3337 0.5038 0
M  V30 41 C -6.2139 -5.2207 -1.6004 0
M  V30 42 C -7.5352 -6.5281 1.5271 0
M  V30 43 C -6.6941 -6.353 -2.5315 0
M  V30 44 N -8.505 -5.7476 2.0371 0
M  V30 45 N -7.373 -7.651 2.2442 0
M  V30 46 C -5.786 -6.4281 -3.7622 0
M  V30 47 C -8.1466 -6.1718 -2.9741 0
M  V30 48 H 6.0997 2.946 0.5406 0
M  V30 49 H 4.7066 1.7381 2.1207 0
M  V30 50 H 7.0025 3.7105 -1.4286 0
M  V30 51 H 6.8055 5.0846 -0.283 0
M  V30 52 H 0.5355 0.533 1.1422 0
M  V30 53 H 5.3997 6.9708 -2.3501 0
M  V30 54 H 9.007 4.6094 -2.4865 0
M  V30 55 H 1.689 -0.3857 5.841 0
M  V30 56 H 0.6841 1.0881 6.083 0
M  V30 57 H 2.4681 1.2106 6.0291 0
M  V30 58 H -0.5528 -0.6633 4.8203 0
M  V30 59 H 6.3659 8.5323 -3.9618 0
M  V30 60 H 9.9705 6.1546 -4.093 0
M  V30 61 H -2.0949 0.7123 3.4739 0
M  V30 62 H -1.7312 -0.2342 2.0323 0
M  V30 63 H 0.1005 -2.1564 2.2294 0
M  V30 64 H 0.8656 -2.4187 3.795 0
M  V30 65 H -3.0452 -1.2895 4.5886 0
M  V30 66 H -3.8198 -1.0177 3.0321 0
M  V30 67 H -0.9168 -4.0914 3.3335 0
M  V30 68 H -1.2902 -3.1467 4.7748 0
M  V30 69 H 8.0666 9.1082 -5.4007 0
M  V30 70 H 9.3626 9.5698 -7.3421 0
M  V30 71 H 11.1202 9.5827 -7.0807 0
M  V30 72 H 10.0669 10.595 -6.0598 0
M  V30 73 H -5.2293 -2.7877 2.6992 0
M  V30 74 H -4.424 -2.1906 1.2129 0
M  V30 75 H -4.8201 -5.0146 1.0535 0
M  V30 76 H -8.0543 -4.9357 -0.487 0
M  V30 77 H -6.2717 -4.2624 -2.1342 0
M  V30 78 H -5.1492 -5.3798 -1.382 0
M  V30 79 H -6.6138 -7.3106 -2.0026 0
M  V30 80 H -8.9351 -5.9595 2.9228 0
M  V30 81 H -8.7174 -4.842 1.6386 0
M  V30 82 H -8.0222 -7.9558 2.9486 0
M  V30 83 H -6.6658 -8.3002 1.9263 0
M  V30 84 H -4.7451 -6.5992 -3.468 0
M  V30 85 H -5.8268 -5.5008 -4.3437 0
M  V30 86 H -6.0859 -7.2527 -4.4175 0
M  V30 87 H -8.835 -6.2576 -2.128 0
M  V30 88 H -8.2999 -5.194 -3.443 0
M  V30 89 H -8.4305 -6.9422 -3.6992 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 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 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 1 8 10
M  V30 48 1 15 16
M  V30 49 1 22 25
M  V30 50 1 27 29
M  V30 51 1 8 48
M  V30 52 1 10 49
M  V30 53 1 11 50
M  V30 54 1 11 51
M  V30 55 1 13 52
M  V30 56 1 17 53
M  V30 57 1 18 54
M  V30 58 1 19 55
M  V30 59 1 19 56
M  V30 60 1 19 57
M  V30 61 1 20 58
M  V30 62 1 21 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 24 64
M  V30 68 1 26 65
M  V30 69 1 26 66
M  V30 70 1 27 67
M  V30 71 1 27 68
M  V30 72 1 28 69
M  V30 73 1 33 70
M  V30 74 1 33 71
M  V30 75 1 33 72
M  V30 76 1 35 73
M  V30 77 1 35 74
M  V30 78 1 36 75
M  V30 79 1 39 76
M  V30 80 1 41 77
M  V30 81 1 41 78
M  V30 82 1 43 79
M  V30 83 1 44 80
M  V30 84 1 44 81
M  V30 85 1 45 82
M  V30 86 1 45 83
M  V30 87 1 46 84
M  V30 88 1 46 85
M  V30 89 1 46 86
M  V30 90 1 47 87
M  V30 91 1 47 88
M  V30 92 1 47 89
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
656989

>  <DATABASE_ID>
DB02555

>  <SMILES>
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1

$$$$
DB02679
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 1.3476 -0.78 -1.1348 0
M  V30 2 C 0.5638 -0.2633 -0.4613 0
M  V30 3 N -0.3501 0.3144 0.3191 0
M  V30 4 H -0.3121 0.173 1.3326 0
M  V30 5 H -1.306 0.4372 -0.0268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
9864

>  <DATABASE_ID>
DB02679

>  <SMILES>
NC#N

$$$$
DB02618
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.3768 -0.2374 3.1701 0
M  V30 2 O -3.1288 0.728 3.9607 0
M  V30 3 O -1.3027 -0.9352 3.8719 0
M  V30 4 O -3.1621 -1.0603 2.2543 0 CHG=-1
M  V30 5 C -1.4752 0.8021 2.0556 0
M  V30 6 C -0.6218 -0.0401 1.1164 0
M  V30 7 C 0.1973 0.8465 0.2035 0
M  V30 8 N 1.0997 0.0461 -0.7668 0 CHG=1
M  V30 9 C 0.3197 -0.9574 -1.6382 0
M  V30 10 C 1.8535 1.0445 -1.6407 0
M  V30 11 C 2.1425 -0.7456 0.0361 0
M  V30 12 C -0.792 -0.3224 -2.4573 0
M  V30 13 H -0.8556 1.4738 2.6591 0
M  V30 14 H -2.2012 1.402 1.4968 0
M  V30 15 H -1.2757 -0.6963 0.5342 0
M  V30 16 H 0.0321 -0.6867 1.7087 0
M  V30 17 H 0.8635 1.4948 0.7862 0
M  V30 18 H -0.4449 1.4907 -0.407 0
M  V30 19 H 1.0507 -1.4305 -2.3047 0
M  V30 20 H -0.0804 -1.7354 -0.9799 0
M  V30 21 H 1.1329 1.6915 -2.1469 0
M  V30 22 H 2.4517 0.4893 -2.369 0
M  V30 23 H 2.5023 1.6465 -0.9968 0
M  V30 24 H 2.867 -1.166 -0.6683 0
M  V30 25 H 2.6402 -0.0619 0.7297 0
M  V30 26 H 1.6447 -1.5554 0.5746 0
M  V30 27 H -1.5619 0.1319 -1.8282 0
M  V30 28 H -1.2837 -1.093 -3.0607 0
M  V30 29 H -0.4136 0.4347 -3.149 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 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 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 26 1 12 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5221296

>  <DATABASE_ID>
DB02618

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

$$$$
DB03099
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9178 -0.7879 -0.6303 0
M  V30 2 N -2.2165 -0.1828 0.1957 0 CHG=1
M  V30 3 O -2.6543 0.3862 1.2057 0 CHG=-1
M  V30 4 C -0.7692 -0.1756 -0.1004 0
M  V30 5 N -0.3062 -0.8146 -1.2285 0
M  V30 6 C 0.0517 0.4652 0.7578 0
M  V30 7 C 0.9965 -0.8691 -1.5933 0
M  V30 8 N -0.2184 1.1506 1.9196 0
M  V30 9 C 1.5166 0.423 0.3782 0
M  V30 10 O 1.3645 -1.4493 -2.6066 0
M  V30 11 N 1.8636 -0.238 -0.7607 0
M  V30 12 O 2.3623 0.9719 1.0831 0
M  V30 13 H -0.9836 -1.277 -1.8296 0
M  V30 14 H 0.5593 1.5687 2.428 0
M  V30 15 H -1.1745 1.2368 2.2618 0
M  V30 16 H 2.8424 -0.2607 -1.0054 0
M  V30 END ATOM
M  V30 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 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 11
M  V30 13 1 5 13
M  V30 14 1 8 14
M  V30 15 1 8 15
M  V30 16 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4369374

>  <DATABASE_ID>
DB03099

>  <SMILES>
NC1=C(NC(=O)NC1=O)[N+]([O-])=O

$$$$
DB03038
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3096 0.0 3.825 0
M  V30 2 C -2.3704 -0.7121 4.8215 0
M  V30 3 N -3.1778 -0.4109 5.916 0
M  V30 4 C -1.5807 -1.9399 4.9316 0
M  V30 5 C -3.189 -1.1996 6.9501 0
M  V30 6 C -1.6678 -2.6961 6.0693 0
M  V30 7 C -0.6563 -2.6031 4.0702 0
M  V30 8 N -2.4602 -2.3526 7.0931 0
M  V30 9 N -3.9705 -0.9073 8.0109 0
M  V30 10 N -0.8607 -3.7821 5.9751 0
M  V30 11 C -0.2313 -3.7374 4.7508 0
M  V30 12 C -0.2353 -2.1637 2.7029 0
M  V30 13 C 0.8257 -1.0604 2.749 0
M  V30 14 C 1.1584 -0.5464 1.3695 0
M  V30 15 C 2.2517 -1.0566 0.6602 0
M  V30 16 C 0.3472 0.4271 0.7701 0
M  V30 17 C 2.5391 -0.5872 -0.6236 0
M  V30 18 C 0.6328 0.898 -0.5143 0
M  V30 19 C 1.74 0.401 -1.2117 0
M  V30 20 C 2.0894 0.8643 -2.583 0
M  V30 21 O 2.7189 0.137 -3.3433 0
M  V30 22 N 1.6935 2.1357 -2.9275 0
M  V30 23 C 1.9961 2.7225 -4.2325 0 CFG=2
M  V30 24 C 2.2342 4.2144 -4.0124 0
M  V30 25 C 0.8504 2.5392 -5.2298 0
M  V30 26 O 1.782 4.8869 -3.0964 0
M  V30 27 O 2.99 4.7821 -4.9724 0
M  V30 28 C 0.6713 1.0854 -5.6709 0
M  V30 29 C -0.3546 0.96 -6.7328 0
M  V30 30 N -0.0525 1.006 -8.0671 0
M  V30 31 N -1.6663 0.8213 -6.4883 0
M  V30 32 N -1.2031 0.8787 -8.7139 0
M  V30 33 N -2.1249 0.764 -7.7491 0
M  V30 34 H -2.5474 -2.888 7.9442 0
M  V30 35 H -4.5299 -0.0647 7.9542 0
M  V30 36 H -4.0385 -1.471 8.8415 0
M  V30 37 H -0.7369 -4.5034 6.6723 0
M  V30 38 H 0.4626 -4.5172 4.4647 0
M  V30 39 H -1.1202 -1.8236 2.1498 0
M  V30 40 H 0.1532 -3.0261 2.1455 0
M  V30 41 H 0.4889 -0.2194 3.369 0
M  V30 42 H 1.7366 -1.4339 3.2351 0
M  V30 43 H 2.8852 -1.8238 1.0996 0
M  V30 44 H -0.5214 0.8153 1.3023 0
M  V30 45 H 3.3908 -0.9941 -1.1652 0
M  V30 46 H -0.0369 1.6285 -0.9579 0
M  V30 47 H 1.2814 2.7517 -2.2341 0
M  V30 48 H 2.9267 2.2819 -4.6084 0
M  V30 49 H -0.0878 2.9113 -4.7955 0
M  V30 50 H 1.0387 3.1611 -6.1157 0
M  V30 51 H 3.0539 5.7245 -4.7093 0
M  V30 52 H 1.6226 0.6901 -6.0465 0
M  V30 53 H 0.378 0.4615 -4.8192 0
M  V30 54 H -3.1108 0.6444 -7.9632 0
M  V30 END ATOM
M  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 1 29 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 31 33
M  V30 33 1 6 8
M  V30 34 1 10 11
M  V30 35 1 18 19
M  V30 36 1 32 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 12 39
M  V30 43 1 12 40
M  V30 44 1 13 41
M  V30 45 1 13 42
M  V30 46 1 15 43
M  V30 47 1 16 44
M  V30 48 1 17 45
M  V30 49 1 18 46
M  V30 50 1 22 47
M  V30 51 1 23 48
M  V30 52 1 25 49
M  V30 53 1 25 50
M  V30 54 1 27 51
M  V30 55 1 28 52
M  V30 56 1 28 53
M  V30 57 1 33 54
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>
446552

>  <DATABASE_ID>
DB03038

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C=C2CCC2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC2=NN([H])N=N2)C(O)=O)N1[H]

$$$$
DB03144
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8978 -1.0687 1.5271 0
M  V30 2 C 3.0574 -0.2064 1.7394 0
M  V30 3 O 2.5509 -0.0382 2.9781 0
M  V30 4 C 2.4322 0.7352 0.704 0 CFG=1
M  V30 5 N 3.4441 1.0778 -0.3166 0
M  V30 6 C 1.1956 0.0515 0.1046 0
M  V30 7 C 0.3574 0.9807 -0.7824 0
M  V30 8 C -0.9137 0.3011 -1.2953 0
M  V30 9 N -1.8042 0.0509 -0.167 0
M  V30 10 C -2.9349 -0.5277 -0.394 0
M  V30 11 N -3.7905 -0.7814 0.638 0
M  V30 12 N -3.4203 -0.9476 -1.5835 0
M  V30 13 O -3.3816 -0.3465 1.896 0
M  V30 14 H 3.036 -0.6959 3.5182 0
M  V30 15 H 2.1502 1.6629 1.2148 0
M  V30 16 H 3.8531 0.2098 -0.6694 0
M  V30 17 H 3.0061 1.5409 -1.1078 0
M  V30 18 H 0.5717 -0.3266 0.9247 0
M  V30 19 H 1.499 -0.8317 -0.473 0
M  V30 20 H 0.0905 1.8838 -0.2198 0
M  V30 21 H 0.9458 1.2993 -1.6497 0
M  V30 22 H -0.6506 -0.6331 -1.8051 0
M  V30 23 H -1.3981 0.9699 -2.0167 0
M  V30 24 H -4.7364 -1.1204 0.5376 0
M  V30 25 H -2.8891 -0.822 -2.4317 0
M  V30 26 H -4.2876 -1.4565 -1.6517 0
M  V30 27 H -2.4898 0.026 1.7084 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 3 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 7 21
M  V30 21 1 8 22
M  V30 22 1 8 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
123895

>  <DATABASE_ID>
DB03144

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

$$$$
DB03024
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 -1.2826 -1.2826 2.7271 0
M  V30 2 C -1.523 -1.9264 1.1546 0
M  V30 3 C 0.0126 -0.3338 2.1312 0
M  V30 4 N -0.7054 -1.4776 0.2353 0
M  V30 5 N -2.4829 -2.8213 0.9054 0
M  V30 6 C 0.1784 -0.5609 0.7786 0
M  V30 7 C 1.1942 0.0689 -0.1187 0
M  V30 8 C 0.7482 1.4256 -0.6762 0 CFG=1
M  V30 9 C 1.9574 2.0955 -1.2988 0
M  V30 10 C -0.3927 1.3031 -1.684 0
M  V30 11 O 2.0303 2.4696 -2.4644 0
M  V30 12 H 0.571 0.3242 2.7808 0
M  V30 13 H -3.1073 -3.1594 1.6234 0
M  V30 14 H -2.5977 -3.1801 -0.0331 0
M  V30 15 H 2.1293 0.1833 0.4459 0
M  V30 16 H 1.4289 -0.6176 -0.9427 0
M  V30 17 H 0.4227 2.0808 0.1417 0
M  V30 18 H 2.8056 2.2653 -0.6121 0
M  V30 19 H -0.1199 0.6452 -2.5165 0
M  V30 20 H -1.2976 0.9045 -1.2151 0
M  V30 21 H -0.6451 2.2818 -2.107 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 4 6
M  V30 12 1 3 12
M  V30 13 1 5 13
M  V30 14 1 5 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 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 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288557

>  <DATABASE_ID>
DB03024

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

$$$$
DB02845
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 P -0.4137 -0.4137 0.4137 0 CFG=1
M  V30 2 O -1.1447 0.2887 1.5245 0
M  V30 3 O -1.3041 -0.2329 -0.9303 0
M  V30 4 C 1.0602 0.5019 -0.0523 0
M  V30 5 H -0.223 -1.8102 0.4557 0
M  V30 6 H -2.2617 -0.3108 -0.7464 0
M  V30 7 H 0.8164 1.5499 -0.2466 0
M  V30 8 H 1.5033 0.0712 -0.9541 0
M  V30 9 H 1.7976 0.4565 0.7533 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 4 8
M  V30 8 1 4 9
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>
3396560

>  <DATABASE_ID>
DB02845

>  <SMILES>
CP(O)=O

$$$$
DB03009
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.3266 2.2065 1.2254 0
M  V30 2 C 1.3918 1.0358 1.963 0
M  V30 3 C -1.2477 1.3925 1.6463 0
M  V30 4 N 1.4451 0.9622 3.2482 0
M  V30 5 N 2.1031 0.2641 1.1013 0
M  V30 6 C -1.3629 0.0844 0.8755 0
M  V30 7 C 2.2783 0.018 3.8056 0
M  V30 8 C 2.9196 -0.7472 1.5711 0
M  V30 9 O -0.9517 -0.9597 1.391 0
M  V30 10 N -1.8898 0.1026 -0.4097 0
M  V30 11 O 2.4414 -0.1068 5.0147 0
M  V30 12 C 3.0223 -0.9027 2.9009 0
M  V30 13 C 3.6412 -1.6408 0.5958 0
M  V30 14 C -2.312 1.29 -1.1559 0
M  V30 15 C -2.0313 -1.1583 -1.1382 0
M  V30 16 F 2.7779 -2.213 -0.281 0
M  V30 17 F 4.5304 -0.9322 -0.1458 0
M  V30 18 F 4.3298 -2.6425 1.1948 0
M  V30 19 C -1.5518 1.3916 -2.4779 0
M  V30 20 C -1.2566 -1.1099 -2.4526 0
M  V30 21 C -1.668 0.1014 -3.2885 0
M  V30 22 H -2.0913 2.0551 1.4434 0
M  V30 23 H -1.2841 1.1726 2.7188 0
M  V30 24 H 1.9704 0.3728 0.1019 0
M  V30 25 H 3.6265 -1.664 3.378 0
M  V30 26 H -3.3881 1.1919 -1.3417 0
M  V30 27 H -2.164 2.2104 -0.5913 0
M  V30 28 H -1.6893 -2.0096 -0.5419 0
M  V30 29 H -3.1008 -1.3064 -1.3305 0
M  V30 30 H -0.4925 1.5914 -2.2735 0
M  V30 31 H -1.9339 2.2348 -3.0636 0
M  V30 32 H -0.1816 -1.0525 -2.2403 0
M  V30 33 H -1.4278 -2.0304 -3.0212 0
M  V30 34 H -2.7033 -0.0239 -3.6288 0
M  V30 35 H -1.0402 0.1665 -4.1839 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 2 8 12
M  V30 22 1 20 21
M  V30 23 1 3 22
M  V30 24 1 3 23
M  V30 25 1 5 24
M  V30 26 1 12 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 15 29
M  V30 31 1 19 30
M  V30 32 1 19 31
M  V30 33 1 20 32
M  V30 34 1 20 33
M  V30 35 1 21 34
M  V30 36 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448768

>  <DATABASE_ID>
DB03009

>  <SMILES>
[H]N1C(SCC(=O)N2CCCCC2)=NC(=O)C=C1C(F)(F)F

$$$$
DB02878
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0823 -0.1545 -3.1724 0
M  V30 2 C 0.635 0.9005 -2.7584 0
M  V30 3 O 0.0923 1.7922 -3.6118 0
M  V30 4 C 0.6229 1.4094 -1.3377 0
M  V30 5 C 0.9357 0.3145 -0.2902 0 CFG=2
M  V30 6 C -0.18 -0.7951 -0.2458 0 CFG=1
M  V30 7 C 1.1866 0.9461 1.1023 0
M  V30 8 C 0.3026 -2.0905 0.4558 0
M  V30 9 C -1.4974 -0.287 0.3938 0
M  V30 10 C 2.5322 1.6717 1.2024 0
M  V30 11 N 1.5322 -2.6133 -0.1271 0
M  V30 12 C -2.6792 -1.2441 0.2076 0
M  V30 13 N 2.7117 2.2107 2.5469 0
M  V30 14 C -3.9706 -0.6284 0.6786 0
M  V30 15 O -4.1301 0.4663 1.1893 0
M  V30 16 O -5.019 -1.4512 0.4786 0
M  V30 17 H 0.1795 1.3646 -4.4894 0
M  V30 18 H -0.3495 1.8693 -1.1378 0
M  V30 19 H 1.3776 2.2014 -1.2979 0
M  V30 20 H 1.8716 -0.1605 -0.6103 0
M  V30 21 H -0.4139 -1.0749 -1.2811 0
M  V30 22 H 1.1686 0.1658 1.8718 0
M  V30 23 H 0.3746 1.6447 1.3424 0
M  V30 24 H -0.4614 -2.8688 0.362 0
M  V30 25 H 0.4565 -1.9218 1.5261 0
M  V30 26 H -1.3528 -0.1092 1.4668 0
M  V30 27 H -1.7703 0.6795 -0.0429 0
M  V30 28 H 2.5936 2.4948 0.4851 0
M  V30 29 H 3.3496 0.976 0.9855 0
M  V30 30 H 1.7264 -3.5402 0.248 0
M  V30 31 H 1.4227 -2.7214 -1.1359 0
M  V30 32 H -2.7903 -1.4941 -0.8529 0
M  V30 33 H -2.5233 -2.1621 0.7823 0
M  V30 34 H 3.5972 2.7129 2.594 0
M  V30 35 H 1.9823 2.8943 2.745 0
M  V30 36 H -5.786 -0.9477 0.8244 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 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 2 14 15
M  V30 15 1 14 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 10 29
M  V30 29 1 11 30
M  V30 30 1 11 31
M  V30 31 1 12 32
M  V30 32 1 12 33
M  V30 33 1 13 34
M  V30 34 1 13 35
M  V30 35 1 16 36
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>
5289108

>  <DATABASE_ID>
DB02878

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

$$$$
DB02643
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.4875 1.1739 -3.9172 0
M  V30 2 O -6.569 1.3927 -2.9877 0
M  V30 3 O -4.2934 1.9844 -3.9362 0
M  V30 4 O -6.084 1.1746 -5.4137 0
M  V30 5 C -5.01 -0.5451 -3.8392 0
M  V30 6 C -4.4104 -0.8628 -2.4704 0
M  V30 7 C -4.0311 -2.3357 -2.3735 0
M  V30 8 N -3.4425 -2.733 -1.0045 0 CHG=1
M  V30 9 C -2.2278 -1.8836 -0.5619 0
M  V30 10 C -4.5177 -2.6105 0.0892 0
M  V30 11 C -3.0458 -4.2157 -1.0714 0
M  V30 12 C -1.0733 -1.898 -1.5656 0
M  V30 13 C 0.0697 -0.9581 -1.1615 0
M  V30 14 C 0.7843 -1.3848 0.1227 0
M  V30 15 C 1.9861 -0.4815 0.4139 0
M  V30 16 C 2.6958 -0.9028 1.7026 0
M  V30 17 C 3.973 -0.1057 1.9831 0
M  V30 18 C 3.715 1.3744 2.2739 0
M  V30 19 C 5.0081 2.0963 2.6602 0
M  V30 20 C 4.7541 3.5772 2.9476 0
M  V30 21 C 6.0454 4.298 3.3338 0
M  V30 22 C 5.7973 5.7704 3.6203 0
M  V30 23 H -5.8579 2.0283 -5.8459 0
M  V30 24 H -4.2849 -0.7245 -4.6388 0
M  V30 25 H -5.9091 -1.1424 -4.0203 0
M  V30 26 H -5.1374 -0.6003 -1.695 0
M  V30 27 H -3.5349 -0.2241 -2.314 0
M  V30 28 H -3.2909 -2.5994 -3.1366 0
M  V30 29 H -4.9116 -2.9705 -2.5321 0
M  V30 30 H -1.9081 -2.2896 0.4044 0
M  V30 31 H -2.5893 -0.8634 -0.3935 0
M  V30 32 H -4.749 -1.5536 0.2422 0
M  V30 33 H -4.1182 -3.04 1.0131 0
M  V30 34 H -5.4062 -3.1602 -0.2345 0
M  V30 35 H -2.5786 -4.4945 -0.1225 0
M  V30 36 H -3.9521 -4.8057 -1.2394 0
M  V30 37 H -2.3513 -4.3588 -1.9027 0
M  V30 38 H -0.6723 -2.9106 -1.6798 0
M  V30 39 H -1.4216 -1.5778 -2.5526 0
M  V30 40 H -0.3162 0.0625 -1.0499 0
M  V30 41 H 0.7961 -0.9323 -1.9833 0
M  V30 42 H 1.1203 -2.4243 0.0281 0
M  V30 43 H 0.0919 -1.3418 0.9709 0
M  V30 44 H 1.6418 0.5554 0.4958 0
M  V30 45 H 2.6908 -0.5261 -0.425 0
M  V30 46 H 2.9648 -1.9641 1.6322 0
M  V30 47 H 2.0089 -0.8075 2.5524 0
M  V30 48 H 4.6605 -0.2023 1.1341 0
M  V30 49 H 4.4741 -0.5581 2.8479 0
M  V30 50 H 2.9856 1.4678 3.0876 0
M  V30 51 H 3.2836 1.8612 1.3922 0
M  V30 52 H 5.7389 1.9996 1.8482 0
M  V30 53 H 5.4443 1.6203 3.5468 0
M  V30 54 H 4.0226 3.6739 3.7592 0
M  V30 55 H 4.3182 4.0542 2.0614 0
M  V30 56 H 6.4832 3.8278 4.2221 0
M  V30 57 H 6.7788 4.2079 2.5241 0
M  V30 58 H 6.7337 6.2663 3.8944 0
M  V30 59 H 5.3889 6.2779 2.7405 0
M  V30 60 H 5.0917 5.8957 4.448 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 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 9 30
M  V30 30 1 9 31
M  V30 31 1 10 32
M  V30 32 1 10 33
M  V30 33 1 10 34
M  V30 34 1 11 35
M  V30 35 1 11 36
M  V30 36 1 11 37
M  V30 37 1 12 38
M  V30 38 1 12 39
M  V30 39 1 13 40
M  V30 40 1 13 41
M  V30 41 1 14 42
M  V30 42 1 14 43
M  V30 43 1 15 44
M  V30 44 1 15 45
M  V30 45 1 16 46
M  V30 46 1 16 47
M  V30 47 1 17 48
M  V30 48 1 17 49
M  V30 49 1 18 50
M  V30 50 1 18 51
M  V30 51 1 19 52
M  V30 52 1 19 53
M  V30 53 1 20 54
M  V30 54 1 20 55
M  V30 55 1 21 56
M  V30 56 1 21 57
M  V30 57 1 22 58
M  V30 58 1 22 59
M  V30 59 1 22 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
84704

>  <DATABASE_ID>
DB02643

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

$$$$
DB02919
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.6977 -1.8868 -1.4935 0
M  V30 2 C 2.3578 -1.5668 -1.5366 0
M  V30 3 C 3.9647 -2.9646 -2.3889 0
M  V30 4 C 1.4706 -2.1931 -0.6467 0
M  V30 5 C 1.9218 -0.5586 -2.4119 0
M  V30 6 O 2.003 -3.1495 0.1791 0
M  V30 7 C 0.1213 -1.8327 -0.6722 0
M  V30 8 O 2.8777 -9.0E-4 -3.2206 0
M  V30 9 C 0.5701 -0.2055 -2.4123 0
M  V30 10 C 1.2314 -3.5163 1.3158 0
M  V30 11 C -0.3412 -0.8256 -1.5365 0
M  V30 12 C 2.5003 1.1177 -4.0107 0
M  V30 13 C -1.802 -0.4139 -1.5867 0
M  V30 14 N -2.5127 -0.5947 -0.3134 0
M  V30 15 C -2.3825 0.2957 0.7428 0
M  V30 16 C -3.5076 -1.6629 -0.2601 0
M  V30 17 C -3.215 0.2996 1.8614 0
M  V30 18 C -1.3899 1.2731 0.7991 0
M  V30 19 N -3.1336 1.1426 2.9261 0
M  V30 20 C -1.2635 2.1549 1.9049 0
M  V30 21 C -2.1734 2.0643 2.9495 0
M  V30 22 C -0.283 3.1353 2.0483 0
M  V30 23 N -2.129 2.8741 3.9967 0
M  V30 24 N -0.2482 3.9716 3.0887 0
M  V30 25 N 0.707 3.3403 1.0969 0
M  V30 26 C -1.1786 3.8012 4.025 0
M  V30 27 N -1.1508 4.6411 5.0996 0
M  V30 28 H 3.4202 -3.87 -2.0996 0
M  V30 29 H 5.0352 -3.1846 -2.3371 0
M  V30 30 H 3.7259 -2.6935 -3.4232 0
M  V30 31 H -0.5928 -2.319 -0.0156 0
M  V30 32 H 0.196 0.5576 -3.0883 0
M  V30 33 H 0.9262 -2.6385 1.8957 0
M  V30 34 H 1.8605 -4.1383 1.9598 0
M  V30 35 H 0.3644 -4.1158 1.0203 0
M  V30 36 H 1.7672 0.831 -4.7716 0
M  V30 37 H 3.3939 1.4776 -4.5296 0
M  V30 38 H 2.1249 1.9363 -3.3875 0
M  V30 39 H -2.2773 -1.0052 -2.3801 0
M  V30 40 H -1.8933 0.6325 -1.9065 0
M  V30 41 H -4.5207 -1.2504 -0.3156 0
M  V30 42 H -3.4044 -2.2524 0.6578 0
M  V30 43 H -3.3908 -2.3663 -1.092 0
M  V30 44 H -4.0376 -0.4033 1.9563 0
M  V30 45 H -0.677 1.3799 -0.0105 0
M  V30 46 H 1.3191 4.1098 1.3436 0
M  V30 47 H 1.1571 2.5226 0.7087 0
M  V30 48 H -0.4402 5.3499 5.1318 0
M  V30 49 H -1.8532 4.5184 5.8082 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 20 21
M  V30 29 2 24 26
M  V30 30 1 3 28
M  V30 31 1 3 29
M  V30 32 1 3 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 16 41
M  V30 44 1 16 42
M  V30 45 1 16 43
M  V30 46 1 17 44
M  V30 47 1 18 45
M  V30 48 1 25 46
M  V30 49 1 25 47
M  V30 50 1 27 48
M  V30 51 1 27 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447229

>  <DATABASE_ID>
DB02919

>  <SMILES>
COC1=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=CC(OC)=C1OC

$$$$
DB03163
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.4151 -0.5812 -2.7421 0
M  V30 2 O 1.5766 -0.06 -3.4256 0
M  V30 3 O -0.4566 -1.5683 -3.3382 0
M  V30 4 O -0.5098 0.6664 -2.29 0
M  V30 5 C 0.911 -1.1723 -1.1317 0
M  V30 6 C 1.5387 -0.0677 -0.3027 0
M  V30 7 S 1.5618 -0.428 1.4974 0
M  V30 8 C -0.2119 -0.6443 1.8636 0
M  V30 9 C -1.0725 0.4231 1.2205 0
M  V30 10 O -1.5177 0.2831 0.0747 0
M  V30 11 C -1.3152 1.683 2.0086 0
M  V30 12 H -1.2037 0.3961 -1.6357 0
M  V30 13 H 1.6233 -1.9873 -1.2992 0
M  V30 14 H 0.0126 -1.605 -0.6862 0
M  V30 15 H 2.5788 0.0724 -0.6181 0
M  V30 16 H 1.0573 0.9045 -0.4366 0
M  V30 17 H -0.3571 -0.6192 2.9482 0
M  V30 18 H -0.5479 -1.6293 1.5259 0
M  V30 19 H -1.986 2.3417 1.4498 0
M  V30 20 H -1.7859 1.4341 2.9629 0
M  V30 21 H -0.3688 2.2016 2.178 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 8 17
M  V30 17 1 8 18
M  V30 18 1 11 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>
443231

>  <DATABASE_ID>
DB03163

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

$$$$
DB03081
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.1531 0.797 1.5946 0
M  V30 2 O 0.91 1.5151 1.4242 0
M  V30 3 O 2.6324 0.4032 2.8989 0
M  V30 4 N 1.9747 -0.61 0.6936 0
M  V30 5 C 3.4986 1.6497 0.7503 0
M  V30 6 C 1.1082 -0.5601 -0.5139 0 CFG=2
M  V30 7 C 3.3728 3.0194 0.3917 0
M  V30 8 C 4.6692 0.9306 0.4114 0
M  V30 9 C -0.272 -1.0793 -0.0787 0
M  V30 10 C 1.7196 -1.4643 -1.5827 0
M  V30 11 C 4.3542 3.6069 -0.456 0
M  V30 12 C 2.2296 3.8723 0.8928 0
M  V30 13 C 5.6466 1.5582 -0.3814 0
M  V30 14 C 4.9499 -0.4902 0.8283 0
M  V30 15 O -0.543 -2.2783 -0.0838 0
M  V30 16 N -1.1418 -0.1193 0.3792 0
M  V30 17 C 1.0272 -1.3294 -2.9094 0
M  V30 18 C 5.4986 2.8728 -0.8228 0
M  V30 19 C 4.2093 5.036 -0.9328 0
M  V30 20 C -2.5141 -0.4271 0.8023 0 CFG=1
M  V30 21 O 0.8373 -2.2249 -3.719 0
M  V30 22 O 0.7093 -0.0598 -3.2229 0
M  V30 23 O 6.4155 3.5302 -1.6016 0
M  V30 24 C -2.9042 0.5623 1.9191 0
M  V30 25 C -3.5338 -0.2623 -0.3428 0
M  V30 26 C 7.618 2.8505 -1.9364 0
M  V30 27 O -2.4082 1.6946 1.9262 0
M  V30 28 N -3.8482 0.1746 2.8618 0
M  V30 29 C -3.3344 -1.24 -1.4761 0
M  V30 30 C -4.5386 -1.1139 2.9218 0
M  V30 31 C -4.1736 1.0859 3.9583 0
M  V30 32 C -2.7198 -0.8225 -2.6648 0
M  V30 33 C -3.7049 -2.5851 -1.3291 0
M  V30 34 C -4.2189 -1.8246 4.2346 0
M  V30 35 C -3.8545 0.4337 5.3027 0
M  V30 36 C -2.4237 -1.748 -3.6648 0
M  V30 37 C -3.4133 -3.511 -2.3319 0
M  V30 38 C -4.5347 -0.9298 5.4344 0
M  V30 39 C -2.7412 -3.0961 -3.4817 0
M  V30 40 C -2.3111 -4.1006 -4.4867 0
M  V30 41 N -3.0996 -5.079 -4.7867 0
M  V30 42 N -1.0813 -3.9893 -5.0551 0
M  V30 43 H 1.9123 -1.4493 1.2739 0
M  V30 44 H 1.0267 0.4669 -0.8841 0
M  V30 45 H 1.6798 -2.5175 -1.2811 0
M  V30 46 H 2.7741 -1.2112 -1.7424 0
M  V30 47 H 2.4889 4.9349 0.9215 0
M  V30 48 H 1.9853 3.6319 1.9321 0
M  V30 49 H 1.3522 3.7519 0.2509 0
M  V30 50 H 6.5305 0.9856 -0.6479 0
M  V30 51 H 4.484 -1.1942 0.1341 0
M  V30 52 H 4.6184 -0.6932 1.8487 0
M  V30 53 H 6.0278 -0.6905 0.8257 0
M  V30 54 H -0.7856 0.8141 0.6081 0
M  V30 55 H 3.1732 5.2482 -1.2169 0
M  V30 56 H 4.5235 5.7268 -0.1443 0
M  V30 57 H 4.8038 5.2417 -1.8282 0
M  V30 58 H -2.5031 -1.4479 1.192 0
M  V30 59 H 0.3462 -0.1073 -4.1327 0
M  V30 60 H -4.5579 -0.3802 0.0343 0
M  V30 61 H -3.4891 0.7635 -0.7337 0
M  V30 62 H 8.1877 2.5885 -1.0389 0
M  V30 63 H 8.2322 3.5328 -2.5318 0
M  V30 64 H 7.4132 1.9673 -2.5501 0
M  V30 65 H -5.614 -0.909 2.8546 0
M  V30 66 H -4.2896 -1.76 2.0804 0
M  V30 67 H -3.63 2.0317 3.8732 0
M  V30 68 H -5.2432 1.3168 3.889 0
M  V30 69 H -2.4415 0.2196 -2.8021 0
M  V30 70 H -4.187 -2.9319 -0.419 0
M  V30 71 H -3.1553 -2.0925 4.2551 0
M  V30 72 H -4.7914 -2.7558 4.3048 0
M  V30 73 H -2.7691 0.3021 5.394 0
M  V30 74 H -4.1724 1.0892 6.1208 0
M  V30 75 H -1.938 -1.4234 -4.5792 0
M  V30 76 H -3.6689 -4.5593 -2.2012 0
M  V30 77 H -5.6201 -0.7889 5.5075 0
M  V30 78 H -4.211 -1.4194 6.3594 0
M  V30 79 H -2.6469 -5.6717 -5.4835 0
M  V30 80 H -0.3842 -3.3613 -4.6484 0
M  V30 81 H -0.7306 -4.6819 -5.6982 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 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 11 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 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 34 38
M  V30 38 2 36 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 13 18
M  V30 43 1 35 38
M  V30 44 1 37 39
M  V30 45 1 4 43
M  V30 46 1 6 44
M  V30 47 1 10 45
M  V30 48 1 10 46
M  V30 49 1 12 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 14 53
M  V30 56 1 16 54
M  V30 57 1 19 55
M  V30 58 1 19 56
M  V30 59 1 19 57
M  V30 60 1 20 58
M  V30 61 1 22 59
M  V30 62 1 25 60
M  V30 63 1 25 61
M  V30 64 1 26 62
M  V30 65 1 26 63
M  V30 66 1 26 64
M  V30 67 1 30 65
M  V30 68 1 30 66
M  V30 69 1 31 67
M  V30 70 1 31 68
M  V30 71 1 32 69
M  V30 72 1 33 70
M  V30 73 1 34 71
M  V30 74 1 34 72
M  V30 75 1 35 73
M  V30 76 1 35 74
M  V30 77 1 36 75
M  V30 78 1 37 76
M  V30 79 1 38 77
M  V30 80 1 38 78
M  V30 81 1 41 79
M  V30 82 1 42 80
M  V30 83 1 42 81
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
177837

>  <DATABASE_ID>
DB03081

>  <SMILES>
COC1=C(C)C(C)=C(C(C)=C1)S(=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1

$$$$
DB03064
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 -7.3351 -0.4669 1.0898 0
M  V30 2 C -6.2583 -0.8875 0.7135 0
M  V30 3 N -5.475 -1.7912 1.3414 0
M  V30 4 C -5.5433 -0.5115 -0.5288 0
M  V30 5 C -4.3486 -2.0296 0.6387 0
M  V30 6 O -6.0361 0.3863 -1.4325 0
M  V30 7 C -4.389 -1.1886 -0.5725 0
M  V30 8 O -3.4508 -2.7964 0.9307 0
M  V30 9 C -3.307 -1.2197 -1.5924 0
M  V30 10 C -2.0844 -0.4087 -1.1528 0
M  V30 11 C -0.983 -0.4514 -2.215 0
M  V30 12 C 0.2201 0.4349 -1.8809 0
M  V30 13 C 0.9981 -0.0338 -0.6494 0
M  V30 14 C 2.2527 0.815 -0.4309 0
M  V30 15 C 3.0303 0.3515 0.802 0
M  V30 16 C 4.2843 1.1995 1.0202 0
M  V30 17 C 5.0611 0.7363 2.2524 0
M  V30 18 C 6.3086 1.5769 2.4729 0
M  V30 19 H -5.7078 -2.2302 2.2157 0
M  V30 20 H -5.3967 0.4989 -2.1541 0
M  V30 21 H -3.6797 -0.8287 -2.5466 0
M  V30 22 H -3.0168 -2.26 -1.7845 0
M  V30 23 H -1.7033 -0.8063 -0.2053 0
M  V30 24 H -2.3776 0.6329 -0.9711 0
M  V30 25 H -1.3976 -0.1158 -3.1738 0
M  V30 26 H -0.6487 -1.4858 -2.3605 0
M  V30 27 H -0.114 1.4695 -1.7363 0
M  V30 28 H 0.8918 0.4388 -2.7483 0
M  V30 29 H 1.2836 -1.0853 -0.7729 0
M  V30 30 H 0.3645 0.0292 0.2422 0
M  V30 31 H 1.9675 1.8674 -0.3114 0
M  V30 32 H 2.8975 0.7528 -1.3159 0
M  V30 33 H 3.3147 -0.7009 0.6826 0
M  V30 34 H 2.3861 0.4139 1.6876 0
M  V30 35 H 4.0 2.2521 1.1395 0
M  V30 36 H 4.9287 1.1373 0.1348 0
M  V30 37 H 4.4227 0.8006 3.1412 0
M  V30 38 H 5.3513 -0.3143 2.1365 0
M  V30 39 H 6.8487 1.2285 3.3588 0
M  V30 40 H 6.9843 1.5087 1.6144 0
M  V30 41 H 6.0505 2.6298 2.6247 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 5 7
M  V30 19 1 3 19
M  V30 20 1 6 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 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 14 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 16 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 END CTAB
M  END
>  <Molecule Name>
54676715

>  <DATABASE_ID>
DB03064

>  <SMILES>
CCCCCCCCCCC1=C(O)C(=O)NC1=O

$$$$
DB02925
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 2.3476 -0.0808 2.4287 0
M  V30 2 O 1.5601 0.8403 3.2122 0
M  V30 3 O 3.2105 -1.0504 3.0685 0
M  V30 4 N 3.3717 0.8339 1.4655 0
M  V30 5 C 1.3437 -0.9194 1.2333 0
M  V30 6 C 0.162 -0.349 0.7122 0
M  V30 7 C 1.7202 -2.2214 0.8885 0
M  V30 8 O -0.1697 0.9477 1.0418 0
M  V30 9 C -0.7275 -1.1128 -0.092 0
M  V30 10 C 0.9122 -2.9625 0.0349 0
M  V30 11 C 0.5022 1.9667 0.3925 0
M  V30 12 N -1.9621 -0.6793 -0.5438 0
M  V30 13 C -0.29 -2.4123 -0.4319 0
M  V30 14 C 1.2625 -4.3414 -0.3849 0
M  V30 15 C 0.5526 3.1839 1.0775 0
M  V30 16 C 1.0786 1.8603 -0.8762 0
M  V30 17 C -2.977 -1.5857 -1.0958 0
M  V30 18 C -2.5055 0.6734 -0.4076 0
M  V30 19 O 0.586 -5.0666 -1.0898 0
M  V30 20 O 2.452 -4.7425 0.0947 0
M  V30 21 C 1.2015 4.2822 0.5131 0
M  V30 22 C 1.7267 2.9617 -1.4401 0
M  V30 23 C -4.2784 -0.7943 -1.015 0
M  V30 24 C -3.8145 0.6362 -1.194 0
M  V30 25 C 1.7911 4.1695 -0.7449 0
M  V30 26 H 4.3429 0.5825 1.6464 0
M  V30 27 H 3.1665 1.8288 1.5743 0
M  V30 28 H 2.6335 -2.6555 1.2903 0
M  V30 29 H -0.8975 -3.0336 -1.0877 0
M  V30 30 H 0.0959 3.2683 2.0615 0
M  V30 31 H 1.0234 0.9371 -1.4454 0
M  V30 32 H -2.7362 -1.8261 -2.1377 0
M  V30 33 H -3.0768 -2.5128 -0.5203 0
M  V30 34 H -2.7072 0.9028 0.6446 0
M  V30 35 H -1.8564 1.4349 -0.8452 0
M  V30 36 H 2.5538 -5.6552 -0.2485 0
M  V30 37 H 1.2427 5.2247 1.0534 0
M  V30 38 H 2.1754 2.8781 -2.4269 0
M  V30 39 H -5.0058 -1.106 -1.7697 0
M  V30 40 H -4.7348 -0.919 -0.0255 0
M  V30 41 H -3.6224 0.8376 -2.255 0
M  V30 42 H -4.5405 1.3699 -0.8325 0
M  V30 43 H 2.2929 5.0258 -1.1889 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 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 17 23
M  V30 23 1 18 24
M  V30 24 2 21 25
M  V30 25 1 10 13
M  V30 26 1 22 25
M  V30 27 1 23 24
M  V30 28 1 4 26
M  V30 29 1 4 27
M  V30 30 1 7 28
M  V30 31 1 13 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 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 23 40
M  V30 43 1 24 41
M  V30 44 1 24 42
M  V30 45 1 25 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4849

>  <DATABASE_ID>
DB02925

>  <SMILES>
NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O

$$$$
DB03184
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -2.335 -1.7898 0
M  V30 2 C 0.3739 -2.0159 -0.6708 0
M  V30 3 O 1.4054 -2.6544 -0.0851 0
M  V30 4 C -0.2456 -0.9326 0.2141 0 CFG=2
M  V30 5 N -1.3677 -0.262 -0.5059 0
M  V30 6 C 0.7673 0.1757 0.5413 0 CFG=1
M  V30 7 C -0.8444 0.996 -0.9782 0 CFG=2
M  V30 8 C 0.0372 1.4603 0.1657 0
M  V30 9 C 1.2191 0.1647 1.9943 0
M  V30 10 N -1.9881 1.8308 -1.1833 0
M  V30 11 H 1.6811 -3.3235 -0.7466 0
M  V30 12 H -0.6566 -1.4203 1.1047 0
M  V30 13 H -1.6306 -0.8411 -1.3074 0
M  V30 14 H 1.6553 0.0846 -0.0987 0
M  V30 15 H -0.2643 0.8761 -1.9007 0
M  V30 16 H 0.7274 2.2551 -0.1362 0
M  V30 17 H -0.5545 1.8345 1.0122 0
M  V30 18 H 0.3699 0.2625 2.6792 0
M  V30 19 H 1.7371 -0.7701 2.231 0
M  V30 20 H 1.9079 0.9929 2.1904 0
M  V30 21 H -2.5835 1.3822 -1.8749 0
M  V30 22 H -2.5332 1.8007 -0.3227 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 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 8
M  V30 11 1 3 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 6 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 8 17
M  V30 18 1 9 18
M  V30 19 1 9 19
M  V30 20 1 9 20
M  V30 21 1 10 21
M  V30 22 1 10 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 6 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289579

>  <DATABASE_ID>
DB03184

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

$$$$
DB02811
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.0372 -0.6382 1.3565 0
M  V30 2 O 0.6529 -0.6405 2.8098 0
M  V30 3 O -0.0598 -1.4223 0.4531 0
M  V30 4 O 0.9345 0.854 0.7275 0
M  V30 5 C -1.4253 -1.1937 0.7665 0
M  V30 6 C 1.3222 1.016 -0.6254 0
M  V30 7 C -2.2804 -1.8026 -0.3251 0
M  V30 8 C 1.2859 2.4907 -0.9682 0
M  V30 9 H 2.2757 -1.1218 0.8853 0
M  V30 10 H -1.6164 -0.1181 0.8365 0
M  V30 11 H -1.6556 -1.66 1.7293 0
M  V30 12 H 0.6335 0.4638 -1.2719 0
M  V30 13 H 2.3334 0.6208 -0.764 0
M  V30 14 H -2.0865 -2.8766 -0.4134 0
M  V30 15 H -2.0419 -1.3551 -1.2956 0
M  V30 16 H -3.3436 -1.6515 -0.1184 0
M  V30 17 H 1.9598 3.0553 -0.3154 0
M  V30 18 H 0.2806 2.8973 -0.816 0
M  V30 19 H 1.5802 2.6572 -2.0081 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 1 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 8 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
220224

>  <DATABASE_ID>
DB02811

>  <SMILES>
[H]P(=O)(OCC)OCC

$$$$
DB02694
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.336 -0.7245 0.0804 0 CFG=1
M  V30 2 O 3.7595 -0.5086 0.4741 0
M  V30 3 O 1.4486 -1.5825 1.0749 0
M  V30 4 O 1.5227 0.6299 -0.2009 0
M  V30 5 O 2.1608 -1.4969 -1.3111 0
M  V30 6 C 1.2617 -1.433 2.3898 0
M  V30 7 C 2.0665 1.5126 -1.1686 0
M  V30 8 O 0.6705 -2.3046 3.0307 0
M  V30 9 C 1.8457 -0.2025 3.0973 0 CFG=2
M  V30 10 C 0.9824 1.9555 -2.1479 0 CFG=1
M  V30 11 O 2.6753 -0.6958 4.1646 0
M  V30 12 C 0.7934 0.7906 3.6834 0
M  V30 13 O 0.5513 0.819 -2.9406 0
M  V30 14 C -0.2635 2.5394 -1.4672 0 CFG=1
M  V30 15 C -0.0403 1.4373 2.5631 0
M  V30 16 C 1.5371 1.9279 4.4235 0
M  V30 17 C -0.1456 0.1191 4.7075 0
M  V30 18 C -0.8886 0.8479 -2.9617 0 CFG=2
M  V30 19 O -0.7348 3.6915 -2.1986 0
M  V30 20 C -1.313 1.4468 -1.6252 0 CFG=2
M  V30 21 O -0.7102 0.467 1.7774 0
M  V30 22 N -1.4093 -0.4693 -3.2551 0
M  V30 23 O -2.6311 1.9943 -1.6474 0
M  V30 24 C -1.2943 -1.619 -2.5191 0
M  V30 25 C -2.2005 -0.755 -4.3411 0
M  V30 26 N -0.6019 -1.8226 -1.3808 0
M  V30 27 C -2.077 -2.547 -3.1939 0
M  V30 28 N -2.6181 -2.0012 -4.3385 0
M  V30 29 C -0.8255 -3.075 -0.9058 0
M  V30 30 C -2.1873 -3.8257 -2.623 0
M  V30 31 N -1.5543 -4.0671 -1.4553 0
M  V30 32 N -2.9242 -4.8401 -3.1887 0
M  V30 33 H 1.2145 -1.5434 -1.5724 0
M  V30 34 H 2.476 2.3781 -0.6383 0
M  V30 35 H 2.8821 1.0286 -1.717 0
M  V30 36 H 2.5142 0.3462 2.4343 0
M  V30 37 H 1.4182 2.6786 -2.8472 0
M  V30 38 H 2.1819 -1.4202 4.5981 0
M  V30 39 H -0.1203 2.8542 -0.43 0
M  V30 40 H 0.6059 2.0147 1.894 0
M  V30 41 H -0.7866 2.1333 2.9638 0
M  V30 42 H 0.8349 2.6823 4.7971 0
M  V30 43 H 2.0998 1.5512 5.2845 0
M  V30 44 H 2.2438 2.4354 3.7573 0
M  V30 45 H -0.7674 -0.6577 4.2541 0
M  V30 46 H 0.4138 -0.335 5.532 0
M  V30 47 H -0.8295 0.8547 5.1478 0
M  V30 48 H -1.195 1.5033 -3.7882 0
M  V30 49 H -0.1096 4.4213 -2.0307 0
M  V30 50 H -1.2402 0.7219 -0.8111 0
M  V30 51 H -1.5236 0.203 2.2476 0
M  V30 52 H -2.5298 2.9112 -1.9797 0
M  V30 53 H -2.4474 -0.0169 -5.0944 0
M  V30 54 H -0.3478 -3.3199 0.0401 0
M  V30 55 H -3.4102 -4.6689 -4.057 0
M  V30 56 H -2.9602 -5.7271 -2.7136 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 18 20
M  V30 33 1 27 28
M  V30 34 1 30 31
M  V30 35 1 5 33
M  V30 36 1 7 34
M  V30 37 1 7 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 11 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 15 41
M  V30 44 1 16 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 17 47
M  V30 50 1 18 48
M  V30 51 1 19 49
M  V30 52 1 20 50
M  V30 53 1 21 51
M  V30 54 1 23 52
M  V30 55 1 25 53
M  V30 56 1 29 54
M  V30 57 1 32 55
M  V30 58 1 32 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 9 10 14 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447261

>  <DATABASE_ID>
DB02694

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

$$$$
DB03240
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 0.7131 0.4754 2.9345 0
M  V30 2 C 0.1613 0.9007 1.9209 0
M  V30 3 N -0.1559 0.1067 0.8169 0
M  V30 4 N -0.1791 2.2291 1.8246 0
M  V30 5 C -0.7607 0.6576 -0.2902 0
M  V30 6 C 0.2253 -1.3088 0.8713 0
M  V30 7 C -0.7747 2.8424 0.7562 0
M  V30 8 C -1.0676 1.9525 -0.3629 0
M  V30 9 C -1.1414 -0.0562 -1.5442 0
M  V30 10 C 1.7309 -1.5471 0.6394 0 CFG=2
M  V30 11 O -1.0452 4.0362 0.7311 0
M  V30 12 C -1.6899 2.3434 -1.6486 0
M  V30 13 C -2.0219 0.9789 -2.2612 0
M  V30 14 N 2.1654 -1.1395 -0.7275 0
M  V30 15 C 2.0271 -3.0331 0.8446 0
M  V30 16 O 2.3601 -3.826 -0.0243 0
M  V30 17 O 1.8995 -3.4369 2.1217 0
M  V30 18 H 0.0453 2.8084 2.6173 0
M  V30 19 H -0.0504 -1.6811 1.867 0
M  V30 20 H -0.3733 -1.8949 0.1652 0
M  V30 21 H -0.2573 -0.2963 -2.1426 0
M  V30 22 H -1.7138 -0.9703 -1.3621 0
M  V30 23 H 2.3371 -0.9796 1.3537 0
M  V30 24 H -0.9782 2.8953 -2.2712 0
M  V30 25 H -2.5934 2.9458 -1.5163 0
M  V30 26 H -3.0803 0.7449 -2.0857 0
M  V30 27 H -1.8666 0.9672 -3.3451 0
M  V30 28 H 1.784 -1.8161 -1.3934 0
M  V30 29 H 3.1763 -1.2767 -0.7883 0
M  V30 30 H 2.1499 -4.3849 2.1123 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 10 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 12 13
M  V30 19 1 4 18
M  V30 20 1 6 19
M  V30 21 1 6 20
M  V30 22 1 9 21
M  V30 23 1 9 22
M  V30 24 1 10 23
M  V30 25 1 12 24
M  V30 26 1 12 25
M  V30 27 1 13 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 14 29
M  V30 31 1 17 30
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>
657004

>  <DATABASE_ID>
DB03240

>  <SMILES>
N[C@@H](CN1C2=C(CCC2)C(=O)NC1=O)C(O)=O

$$$$
DB03084
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.3221 -6.4572 -1.5307 0
M  V30 2 C -1.1228 -5.0418 -0.946 0
M  V30 3 C -2.4975 -5.0124 -0.6848 0
M  V30 4 C -0.349 -3.8964 -0.7374 0
M  V30 5 Cl -3.5173 -6.3856 -0.9262 0
M  V30 6 C -3.0899 -3.8395 -0.2074 0
M  V30 7 C -0.9429 -2.7138 -0.2795 0
M  V30 8 C -2.3145 -2.6961 0.0012 0
M  V30 9 C -0.1141 -1.5456 -0.0522 0
M  V30 10 N 1.0157 -1.6401 0.7115 0
M  V30 11 C -0.3134 -0.2502 -0.5172 0
M  V30 12 C 1.4855 -0.418 0.8293 0
M  V30 13 N 0.6849 0.4725 0.1334 0
M  V30 14 C -1.3544 0.3202 -1.3815 0
M  V30 15 C 2.728 -0.04 1.6017 0
M  V30 16 C 0.9508 1.8984 -0.0019 0
M  V30 17 N -1.7624 1.5582 -1.0445 0
M  V30 18 C -1.9391 -0.394 -2.4031 0
M  V30 19 C 3.9847 -0.1936 0.7372 0
M  V30 20 C 2.8647 -0.8384 2.9063 0
M  V30 21 C 0.3214 2.7208 1.122 0
M  V30 22 C -2.7591 2.103 -1.7565 0
M  V30 23 C -2.9461 0.2458 -3.0788 0
M  V30 24 C 4.4345 -1.6491 0.6058 0
M  V30 25 C 3.3993 -2.257 2.698 0
M  V30 26 C 0.5334 4.2094 0.9012 0
M  V30 27 N -3.3684 1.4835 -2.7766 0
M  V30 28 N -3.1464 3.3817 -1.3784 0
M  V30 29 N 4.6546 -2.2428 1.9313 0
M  V30 30 C -4.2489 4.0888 -1.9924 0
M  V30 31 C 5.1724 -3.6053 1.7942 0
M  V30 32 C -5.6051 4.1109 -1.3462 0
M  V30 33 C -4.7755 5.3601 -1.3864 0
M  V30 34 H 0.7234 -3.9201 -0.9236 0
M  V30 35 H -4.1545 -3.8107 0.0136 0
M  V30 36 H -2.7863 -1.7984 0.3976 0
M  V30 37 H 2.6433 1.0132 1.8927 0
M  V30 38 H 2.0373 2.0383 -0.0172 0
M  V30 39 H 0.6077 2.226 -0.9881 0
M  V30 40 H -1.6217 -1.3867 -2.6882 0
M  V30 41 H 4.7987 0.3837 1.1962 0
M  V30 42 H 3.8282 0.2311 -0.2617 0
M  V30 43 H 3.5618 -0.3036 3.5661 0
M  V30 44 H 1.9063 -0.881 3.4383 0
M  V30 45 H -0.7524 2.5182 1.1979 0
M  V30 46 H 0.7549 2.4348 2.0872 0
M  V30 47 H -3.4596 -0.2306 -3.9085 0
M  V30 48 H 3.7033 -2.226 0.0252 0
M  V30 49 H 5.3731 -1.6594 0.0381 0
M  V30 50 H 2.6461 -2.8886 2.2123 0
M  V30 51 H 3.5821 -2.6929 3.6883 0
M  V30 52 H 0.0847 4.7818 1.7191 0
M  V30 53 H 1.6 4.4519 0.8615 0
M  V30 54 H 0.0702 4.5361 -0.0353 0
M  V30 55 H -2.6472 3.7116 -0.5664 0
M  V30 56 H -4.2235 4.05 -3.0798 0
M  V30 57 H 5.37 -4.0421 2.7794 0
M  V30 58 H 6.1272 -3.6006 1.2568 0
M  V30 59 H 4.4778 -4.2622 1.2581 0
M  V30 60 H -5.726 3.6058 -0.3954 0
M  V30 61 H -6.4696 4.0472 -1.9963 0
M  V30 62 H -5.0807 6.1509 -2.0616 0
M  V30 63 H -4.3445 5.7108 -0.4568 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 7 8
M  V30 34 1 12 13
M  V30 35 1 23 27
M  V30 36 1 25 29
M  V30 37 1 32 33
M  V30 38 1 4 34
M  V30 39 1 6 35
M  V30 40 1 8 36
M  V30 41 1 15 37
M  V30 42 1 16 38
M  V30 43 1 16 39
M  V30 44 1 18 40
M  V30 45 1 19 41
M  V30 46 1 19 42
M  V30 47 1 20 43
M  V30 48 1 20 44
M  V30 49 1 21 45
M  V30 50 1 21 46
M  V30 51 1 23 47
M  V30 52 1 24 48
M  V30 53 1 24 49
M  V30 54 1 25 50
M  V30 55 1 25 51
M  V30 56 1 26 52
M  V30 57 1 26 53
M  V30 58 1 26 54
M  V30 59 1 28 55
M  V30 60 1 30 56
M  V30 61 1 31 57
M  V30 62 1 31 58
M  V30 63 1 31 59
M  V30 64 1 32 60
M  V30 65 1 32 61
M  V30 66 1 33 62
M  V30 67 1 33 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447872

>  <DATABASE_ID>
DB03084

>  <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

$$$$
DB03276
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 94 98 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -8.3616 1.3631 -1.6038 0
M  V30 2 O -8.2242 0.0072 -2.2111 0
M  V30 3 O -9.6806 2.1015 -2.1451 0
M  V30 4 O -8.6998 1.2886 -0.0376 0
M  V30 5 C -7.0384 2.5429 -1.7933 0
M  V30 6 C -5.7007 2.1525 -1.2175 0
M  V30 7 C -5.3401 2.5434 0.075 0
M  V30 8 C -4.8188 1.3562 -1.9538 0
M  V30 9 C -4.1081 2.1601 0.6119 0
M  V30 10 C -3.5873 0.9728 -1.4141 0
M  V30 11 C -3.2113 1.3655 -0.1227 0
M  V30 12 C -1.8722 0.9871 0.4995 0 CFG=1
M  V30 13 C -1.4204 -0.433 0.2155 0
M  V30 14 C -0.7686 2.031 0.2234 0
M  V30 15 C -1.3302 -1.4143 1.1295 0
M  V30 16 C -0.1256 1.9883 -1.1541 0
M  V30 17 C -0.7804 -2.7821 0.8096 0
M  V30 18 O -0.6137 1.4393 -2.1331 0
M  V30 19 N 1.111 2.6105 -1.1934 0
M  V30 20 C 0.5208 -3.0565 1.6054 0 CFG=2
M  V30 21 C 1.9504 2.6505 -2.4184 0
M  V30 22 C 1.6042 -3.7294 0.7326 0
M  V30 23 C 0.1882 -3.9126 2.8509 0
M  V30 24 C 2.287 1.1824 -2.8392 0
M  V30 25 C 1.2718 3.4092 -3.5772 0
M  V30 26 C 3.2984 3.3324 -2.0766 0
M  V30 27 N 1.9077 -3.0162 -0.4973 0
M  V30 28 C 1.3389 -4.0928 3.8238 0
M  V30 29 O 2.5185 0.8283 -3.995 0
M  V30 30 N 2.4682 0.3284 -1.7714 0
M  V30 31 C 1.1138 4.9013 -3.2875 0
M  V30 32 C 3.1625 4.8342 -1.817 0
M  V30 33 C 2.3687 -1.7177 -0.5143 0
M  V30 34 C 1.7416 -3.0756 4.7364 0
M  V30 35 C 2.0235 -5.3221 3.805 0
M  V30 36 C 2.5283 -1.1184 -1.919 0 CFG=2
M  V30 37 C 2.4552 5.5487 -2.9624 0
M  V30 38 O 2.6214 -1.063 0.4967 0
M  V30 39 C 2.8364 -3.331 5.6022 0
M  V30 40 C 1.111 -1.8137 4.8415 0
M  V30 41 C 3.0947 -5.5558 4.6595 0
M  V30 42 C 3.8225 -1.6043 -2.5565 0
M  V30 43 C 3.4981 -4.5659 5.55 0
M  V30 44 C 3.2588 -2.3489 6.5141 0
M  V30 45 C 1.5422 -0.847 5.7538 0
M  V30 46 C 3.4444 -2.5196 -3.6878 0
M  V30 47 C 2.6167 -1.1146 6.5901 0
M  V30 48 O 3.3276 -3.7318 -3.5472 0
M  V30 49 N 3.1588 -1.8924 -4.8615 0
M  V30 50 H -10.4291 1.488 -2.2622 0
M  V30 51 H -9.2557 0.5206 0.1882 0
M  V30 52 H -6.9113 2.7523 -2.8626 0
M  V30 53 H -7.3521 3.4959 -1.3491 0
M  V30 54 H -6.017 3.1457 0.6776 0
M  V30 55 H -5.079 1.0221 -2.9564 0
M  V30 56 H -3.8564 2.4841 1.6196 0
M  V30 57 H -2.9246 0.364 -2.0254 0
M  V30 58 H -2.0385 1.0338 1.5874 0
M  V30 59 H -1.1136 -0.6482 -0.807 0
M  V30 60 H 0.0316 1.8816 0.9616 0
M  V30 61 H -1.1537 3.0476 0.3737 0
M  V30 62 H -1.6321 -1.2315 2.158 0
M  V30 63 H -0.6124 -2.865 -0.2699 0
M  V30 64 H -1.5486 -3.5288 1.0455 0
M  V30 65 H 1.4222 3.119 -0.3756 0
M  V30 66 H 0.9306 -2.0997 1.9497 0
M  V30 67 H 2.5455 -3.813 1.2861 0
M  V30 68 H 1.2894 -4.7382 0.4433 0
M  V30 69 H -0.6604 -3.4797 3.3963 0
M  V30 70 H -0.1691 -4.8994 2.5251 0
M  V30 71 H 0.2908 2.9846 -3.8152 0
M  V30 72 H 1.8708 3.2976 -4.4912 0
M  V30 73 H 4.004 3.1835 -2.9054 0
M  V30 74 H 3.7576 2.8611 -1.1978 0
M  V30 75 H 1.8542 -3.5305 -1.3728 0
M  V30 76 H 2.3262 0.6858 -0.8303 0
M  V30 77 H 0.419 5.0485 -2.4518 0
M  V30 78 H 0.671 5.3977 -4.1586 0
M  V30 79 H 2.6094 5.003 -0.8854 0
M  V30 80 H 4.1577 5.2704 -1.6727 0
M  V30 81 H 1.7242 -6.1092 3.116 0
M  V30 82 H 1.6412 -1.4004 -2.5018 0
M  V30 83 H 3.0946 5.5286 -3.8536 0
M  V30 84 H 2.3039 6.6027 -2.7031 0
M  V30 85 H 0.2675 -1.5606 4.2054 0
M  V30 86 H 3.6166 -6.5085 4.6324 0
M  V30 87 H 4.4557 -2.1653 -1.8596 0
M  V30 88 H 4.4318 -0.7831 -2.9513 0
M  V30 89 H 4.339 -4.7681 6.2099 0
M  V30 90 H 4.0993 -2.541 7.1778 0
M  V30 91 H 1.0364 0.1132 5.8057 0
M  V30 92 H 2.9571 -0.3664 7.3005 0
M  V30 93 H 2.8746 -2.4397 -5.662 0
M  V30 94 H 3.0881 -0.875 -4.9196 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 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 2 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 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 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 1 26 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 2 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 33 38
M  V30 38 1 34 39
M  V30 39 2 34 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 1 39 43
M  V30 43 2 39 44
M  V30 44 1 40 45
M  V30 45 1 42 46
M  V30 46 1 44 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 10 11
M  V30 50 1 32 37
M  V30 51 1 33 36
M  V30 52 2 41 43
M  V30 53 2 45 47
M  V30 54 1 3 50
M  V30 55 1 4 51
M  V30 56 1 5 52
M  V30 57 1 5 53
M  V30 58 1 7 54
M  V30 59 1 8 55
M  V30 60 1 9 56
M  V30 61 1 10 57
M  V30 62 1 12 58
M  V30 63 1 13 59
M  V30 64 1 14 60
M  V30 65 1 14 61
M  V30 66 1 15 62
M  V30 67 1 17 63
M  V30 68 1 17 64
M  V30 69 1 19 65
M  V30 70 1 20 66
M  V30 71 1 22 67
M  V30 72 1 22 68
M  V30 73 1 23 69
M  V30 74 1 23 70
M  V30 75 1 25 71
M  V30 76 1 25 72
M  V30 77 1 26 73
M  V30 78 1 26 74
M  V30 79 1 27 75
M  V30 80 1 30 76
M  V30 81 1 31 77
M  V30 82 1 31 78
M  V30 83 1 32 79
M  V30 84 1 32 80
M  V30 85 1 35 81
M  V30 86 1 36 82
M  V30 87 1 37 83
M  V30 88 1 37 84
M  V30 89 1 40 85
M  V30 90 1 41 86
M  V30 91 1 42 87
M  V30 92 1 42 88
M  V30 93 1 43 89
M  V30 94 1 44 90
M  V30 95 1 45 91
M  V30 96 1 47 92
M  V30 97 1 49 93
M  V30 98 1 49 94
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 20 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657098

>  <DATABASE_ID>
DB03276

>  <SMILES>
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O

$$$$
DB02837
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.2436 0.7311 2.8454 0
M  V30 2 O 1.163 -0.2785 3.3275 0
M  V30 3 O -0.8892 1.1698 3.6251 0
M  V30 4 O -0.3135 0.2093 1.4157 0
M  V30 5 O 1.0957 2.0401 2.4501 0
M  V30 6 C 0.6195 0.0479 0.346 0 CFG=2
M  V30 7 C 0.3358 1.1527 -0.671 0 CFG=2
M  V30 8 C 0.4378 -1.3382 -0.2946 0 CFG=2
M  V30 9 O 0.344 2.4378 -0.0095 0
M  V30 10 C -1.0157 0.9313 -1.349 0 CFG=1
M  V30 11 O -0.8534 -1.466 -0.9141 0
M  V30 12 C 0.5937 -2.4622 0.738 0
M  V30 13 O -1.1787 1.9205 -2.3761 0
M  V30 14 C -1.0737 -0.493 -1.9226 0 CFG=1
M  V30 15 O 1.8553 -2.3813 1.3889 0
M  V30 16 O -2.3721 -0.6909 -2.462 0
M  V30 17 H 0.6995 2.4507 1.6407 0
M  V30 18 H 1.6468 0.1552 0.7156 0
M  V30 19 H 1.1319 1.1842 -1.4247 0
M  V30 20 H 1.2066 -1.4703 -1.0677 0
M  V30 21 H -0.0057 3.058 -0.6891 0
M  V30 22 H -1.8308 1.0938 -0.633 0
M  V30 23 H -0.2095 -2.4484 1.4836 0
M  V30 24 H 0.5305 -3.4335 0.2354 0
M  V30 25 H -2.0043 1.6683 -2.8396 0
M  V30 26 H -0.3556 -0.6201 -2.7417 0
M  V30 27 H 1.7223 -1.9328 2.2521 0
M  V30 28 H -2.3817 -1.6219 -2.7445 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 11 14
M  V30 17 1 5 17
M  V30 18 1 6 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 12 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446807

>  <DATABASE_ID>
DB02837

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

$$$$
DB02861
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4495 -2.463 -3.4495 0
M  V30 2 O 4.858 -2.5918 -3.1601 0
M  V30 3 O 2.6297 -3.5884 -3.8329 0
M  V30 4 N 3.3274 -1.3519 -4.7 0
M  V30 5 C 2.6611 -1.6022 -2.1184 0
M  V30 6 C 3.4172 -0.7616 -1.297 0
M  V30 7 C 1.2976 -1.7995 -1.877 0
M  V30 8 C 2.7977 -0.1019 -0.2332 0
M  V30 9 C 0.6812 -1.1392 -0.8099 0
M  V30 10 C 1.4326 -0.2966 0.0218 0
M  V30 11 C 0.8196 0.4328 1.1649 0
M  V30 12 O 1.2681 1.52 1.509 0
M  V30 13 N -0.2328 -0.1912 1.7975 0
M  V30 14 C -0.9369 0.4337 2.8929 0
M  V30 15 C -2.2155 1.0654 2.4067 0
M  V30 16 C -2.1908 2.3291 1.793 0
M  V30 17 C -3.4409 0.3918 2.5202 0
M  V30 18 C -3.3697 2.9026 1.3194 0
M  V30 19 C -4.6096 0.9823 2.0403 0
M  V30 20 F -3.324 4.1089 0.7377 0
M  V30 21 C -4.5791 2.2342 1.4421 0
M  V30 22 F -5.7691 0.3209 2.1598 0
M  V30 23 F -5.709 2.7898 0.9819 0
M  V30 24 H 2.7597 -1.7371 -5.4554 0
M  V30 25 H 4.2583 -1.0567 -4.9962 0
M  V30 26 H 4.4796 -0.6125 -1.4782 0
M  V30 27 H 0.7104 -2.4542 -2.5181 0
M  V30 28 H 3.3817 0.5625 0.402 0
M  V30 29 H -0.3868 -1.2708 -0.6605 0
M  V30 30 H -0.5167 -1.1197 1.5218 0
M  V30 31 H -1.1506 -0.346 3.6323 0
M  V30 32 H -0.3079 1.1829 3.3867 0
M  V30 33 H -1.2537 2.8705 1.6744 0
M  V30 34 H -3.5021 -0.5912 2.9792 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 9 10
M  V30 24 1 19 21
M  V30 25 1 4 24
M  V30 26 1 4 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 13 30
M  V30 32 1 14 31
M  V30 33 1 14 32
M  V30 34 1 16 33
M  V30 35 1 17 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446242

>  <DATABASE_ID>
DB02861

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

$$$$
DB03368
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.8459 3.2843 0.16 0
M  V30 2 C -3.2369 2.6009 -0.6553 0
M  V30 3 N -3.5388 1.2913 -0.857 0
M  V30 4 N -2.2814 3.1329 -1.4618 0
M  V30 5 C -2.9587 0.4714 -1.7872 0
M  V30 6 C -1.6023 2.4637 -2.444 0
M  V30 7 O -3.5011 -0.5933 -2.0817 0
M  V30 8 C -1.6085 0.9323 -2.3503 0
M  V30 9 O -0.9914 3.0993 -3.3026 0
M  V30 10 C -0.4333 0.4279 -1.4744 0
M  V30 11 C -1.4328 0.3442 -3.7621 0
M  V30 12 C -0.5336 -0.7615 -0.7262 0
M  V30 13 C 0.8007 1.1079 -1.4534 0
M  V30 14 C 0.5335 -1.2203 0.053 0
M  V30 15 C 1.8674 0.649 -0.6745 0
M  V30 16 C 1.725 -0.4994 0.0972 0
M  V30 17 O 2.8248 -0.9134 0.8123 0
M  V30 18 C 2.6137 -1.3364 2.1049 0
M  V30 19 C 1.8909 -0.5825 3.0332 0
M  V30 20 C 3.22 -2.5324 2.4898 0
M  V30 21 C 1.7433 -1.0502 4.3399 0
M  V30 22 C 3.0708 -2.9976 3.7967 0
M  V30 23 C 2.3295 -2.2584 4.7197 0
M  V30 24 H -4.3501 0.9362 -0.3704 0
M  V30 25 H -2.1662 4.1361 -1.4221 0
M  V30 26 H -2.2441 0.6689 -4.4249 0
M  V30 27 H -1.4381 -0.7523 -3.7496 0
M  V30 28 H -0.4885 0.6601 -4.2216 0
M  V30 29 H -1.4352 -1.3722 -0.7467 0
M  V30 30 H 0.967 1.9997 -2.0565 0
M  V30 31 H 0.4289 -2.1492 0.608 0
M  V30 32 H 2.8115 1.188 -0.6756 0
M  V30 33 H 1.4483 0.3679 2.7494 0
M  V30 34 H 3.8032 -3.102 1.7718 0
M  V30 35 H 1.1775 -0.4693 5.0638 0
M  V30 36 H 3.536 -3.933 4.0966 0
M  V30 37 H 2.216 -2.6201 5.7387 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 6 8
M  V30 24 1 15 16
M  V30 25 1 22 23
M  V30 26 1 3 24
M  V30 27 1 4 25
M  V30 28 1 11 26
M  V30 29 1 11 27
M  V30 30 1 11 28
M  V30 31 1 12 29
M  V30 32 1 13 30
M  V30 33 1 14 31
M  V30 34 1 15 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 39 1 23 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1836

>  <DATABASE_ID>
DB03368

>  <SMILES>
CC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

$$$$
DB03256
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 -1.9806 4.3614 4.0437 0
M  V30 2 C -0.8204 4.4973 4.4241 0
M  V30 3 N -0.5013 5.258 5.5341 0
M  V30 4 C 0.2969 3.7045 3.7626 0
M  V30 5 C 0.5691 4.9382 6.1808 0
M  V30 6 N 0.1697 3.1732 2.473 0
M  V30 7 C 1.3568 3.3983 4.5537 0
M  V30 8 N 1.442 3.9793 5.7884 0
M  V30 9 N 0.9084 5.5823 7.3146 0
M  V30 10 C -0.6031 3.7736 1.4937 0
M  V30 11 C 0.9732 1.9746 2.1344 0 CFG=1
M  V30 12 N 2.3553 2.5571 4.1022 0
M  V30 13 O -1.0556 4.9098 1.4945 0
M  V30 14 C 2.3987 2.0777 2.7254 0
M  V30 15 C 0.2463 0.6879 2.5962 0
M  V30 16 N 0.8664 -0.5206 2.0668 0
M  V30 17 C 0.7341 -1.0002 0.7797 0
M  V30 18 C 1.5305 -2.0836 0.3818 0
M  V30 19 C -0.1111 -0.4308 -0.1795 0
M  V30 20 C 1.4734 -2.5953 -0.9188 0
M  V30 21 C -0.1807 -0.9365 -1.485 0
M  V30 22 C 0.6048 -2.0309 -1.8532 0
M  V30 23 C 0.5677 -2.6025 -3.224 0
M  V30 24 O 1.5779 -3.0834 -3.7222 0
M  V30 25 N -0.6523 -2.5786 -3.8575 0
M  V30 26 C -0.8095 -3.0057 -5.2424 0 CFG=2
M  V30 27 C -0.6368 -1.7763 -6.1359 0
M  V30 28 C -2.1867 -3.628 -5.4938 0
M  V30 29 O -0.9269 -0.6228 -5.8529 0
M  V30 30 O -0.174 -2.0805 -7.3659 0
M  V30 31 C -2.3867 -4.9643 -4.7765 0
M  V30 32 C -2.5328 -4.8822 -3.2795 0
M  V30 33 O -2.2179 -5.7559 -2.4882 0
M  V30 34 O -3.1456 -3.7664 -2.84 0
M  V30 35 H 2.2372 3.7448 6.3565 0
M  V30 36 H 1.7564 5.4194 7.831 0
M  V30 37 H 0.285 6.3155 7.6318 0
M  V30 38 H -0.7443 3.1185 0.6176 0
M  V30 39 H 1.0774 1.9399 1.0427 0
M  V30 40 H 3.1844 2.45 4.6729 0
M  V30 41 H 2.9748 2.8036 2.1384 0
M  V30 42 H 2.9335 1.1242 2.6754 0
M  V30 43 H -0.8156 0.7204 2.3236 0
M  V30 44 H 0.2619 0.6266 3.6913 0
M  V30 45 H 1.3528 -1.11 2.7356 0
M  V30 46 H 2.218 -2.5447 1.0876 0
M  V30 47 H -0.7438 0.4167 0.0658 0
M  V30 48 H 2.1059 -3.4358 -1.197 0
M  V30 49 H -0.8303 -0.444 -2.2039 0
M  V30 50 H -1.458 -2.1653 -3.4033 0
M  V30 51 H -0.0116 -3.7166 -5.4866 0
M  V30 52 H -2.9795 -2.9206 -5.2183 0
M  V30 53 H -2.3018 -3.805 -6.5712 0
M  V30 54 H -0.0965 -1.2117 -7.8135 0
M  V30 55 H -3.2967 -5.4429 -5.1564 0
M  V30 56 H -1.5427 -5.6274 -4.9982 0
M  V30 57 H -3.2279 -3.9244 -1.8739 0
M  V30 END ATOM
M  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>
135548

>  <DATABASE_ID>
DB03256

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CN([H])C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1[H]

$$$$
DB03082
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.8716 -0.9508 2.0611 0
M  V30 2 C -0.1143 -0.6709 1.3917 0
M  V30 3 N -1.411 -0.5097 1.8463 0
M  V30 4 C 0.0588 -0.4309 -0.0669 0
M  V30 5 C -1.8805 -0.7172 3.1595 0
M  V30 6 C 1.1799 0.2763 -0.5052 0
M  V30 7 C -0.8681 -0.914 -0.9907 0
M  V30 8 C -3.1623 -0.2478 3.4667 0
M  V30 9 C -1.1528 -1.3842 4.145 0
M  V30 10 C 1.3794 0.5586 -1.8658 0
M  V30 11 C -0.6903 -0.6842 -2.3593 0
M  V30 12 C -3.7012 -0.4322 4.7437 0
M  V30 13 C -1.6909 -1.568 5.4246 0
M  V30 14 N 2.5062 1.2816 -2.2997 0
M  V30 15 C 0.4395 0.0481 -2.8185 0
M  V30 16 C -1.6305 -1.1934 -3.2716 0
M  V30 17 C -2.9696 -1.0923 5.7389 0
M  V30 18 C 3.7231 1.6139 -1.7107 0
M  V30 19 C 0.572 0.2134 -4.2194 0
M  V30 20 C -1.4783 -1.0009 -4.643 0
M  V30 21 C -3.5527 -1.2955 7.1137 0
M  V30 22 N 4.0983 1.1109 -0.5267 0
M  V30 23 N 4.4929 2.4456 -2.434 0
M  V30 24 C -0.3738 -0.3005 -5.1156 0
M  V30 25 N -3.8425 -0.0233 7.7656 0
M  V30 26 C 5.3012 1.4768 -0.0474 0
M  V30 27 C 5.6889 2.7855 -1.9149 0
M  V30 28 C -0.185 -0.1103 -6.5766 0
M  V30 29 C 6.1509 2.3253 -0.7084 0
M  V30 30 N -1.1689 0.1844 -7.3646 0
M  V30 31 N 1.0436 -0.2479 -7.1298 0
M  V30 32 H -2.0856 -0.1321 1.194 0
M  V30 33 H 1.8826 0.6336 0.244 0
M  V30 34 H -1.7147 -1.5039 -0.6456 0
M  V30 35 H -3.7583 0.2763 2.7249 0
M  V30 36 H -0.1613 -1.7802 3.9466 0
M  V30 37 H -4.6948 -0.0487 4.9687 0
M  V30 38 H -1.0957 -2.0888 6.1713 0
M  V30 39 H 2.4508 1.7516 -3.1889 0
M  V30 40 H -2.4916 -1.7601 -2.9208 0
M  V30 41 H 1.4178 0.7533 -4.6341 0
M  V30 42 H -2.2039 -1.4263 -5.3314 0
M  V30 43 H -4.4718 -1.8864 7.0299 0
M  V30 44 H -2.8602 -1.868 7.7414 0
M  V30 45 H -2.9834 0.5245 7.8035 0
M  V30 46 H -4.1133 -0.1987 8.7309 0
M  V30 47 H 5.5638 1.0493 0.9158 0
M  V30 48 H 6.2824 3.4622 -2.5226 0
M  V30 49 H 7.1135 2.6088 -0.3082 0
M  V30 50 H -2.0409 0.2986 -6.84 0
M  V30 51 H 1.8461 -0.5973 -6.6267 0
M  V30 52 H 1.1122 -0.1279 -8.1325 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 11 15
M  V30 32 1 13 17
M  V30 33 2 20 24
M  V30 34 1 27 29
M  V30 35 1 3 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 12 37
M  V30 41 1 13 38
M  V30 42 1 14 39
M  V30 43 1 16 40
M  V30 44 1 19 41
M  V30 45 1 20 42
M  V30 46 1 21 43
M  V30 47 1 21 44
M  V30 48 1 25 45
M  V30 49 1 25 46
M  V30 50 1 26 47
M  V30 51 1 27 48
M  V30 52 1 29 49
M  V30 53 1 30 50
M  V30 54 1 31 51
M  V30 55 1 31 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448605

>  <DATABASE_ID>
DB03082

>  <SMILES>
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

$$$$
DB02941
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.9357 -2.7108 0.5416 0
M  V30 2 C -2.2789 -2.0669 -0.4334 0
M  V30 3 O -2.572 -2.6903 -1.592 0
M  V30 4 C -2.4637 -0.5755 -0.5426 0
M  V30 5 C -1.9132 0.2407 0.6486 0 CFG=1
M  V30 6 C -2.6536 -0.0512 1.9929 0 CFG=1
M  V30 7 C -0.3736 0.1032 0.8105 0
M  V30 8 N -2.2589 0.9209 3.0228 0
M  V30 9 C -4.179 0.0096 1.8727 0
M  V30 10 C 0.4276 0.3687 -0.4691 0
M  V30 11 C 1.9318 0.3999 -0.1846 0
M  V30 12 C 2.7341 0.6482 -1.4623 0
M  V30 13 C 4.2345 0.6838 -1.1789 0
M  V30 14 C 5.0314 0.9247 -2.4322 0
M  V30 15 O 4.6101 1.0634 -3.5671 0
M  V30 16 O 6.3547 0.977 -2.1818 0
M  V30 17 H -2.4257 -3.64 -1.3985 0
M  V30 18 H -1.9792 -0.2422 -1.4671 0
M  V30 19 H -3.5329 -0.3798 -0.676 0
M  V30 20 H -2.1072 1.2944 0.3965 0
M  V30 21 H -2.3802 -1.0457 2.3618 0
M  V30 22 H -0.0297 0.8168 1.5684 0
M  V30 23 H -0.124 -0.8943 1.1912 0
M  V30 24 H -1.2829 0.7726 3.2758 0
M  V30 25 H -2.7869 0.7438 3.8777 0
M  V30 26 H -4.5621 -0.8082 1.2548 0
M  V30 27 H -4.6587 -0.0943 2.8532 0
M  V30 28 H -4.5095 0.9583 1.4356 0
M  V30 29 H 0.1175 1.3252 -0.9064 0
M  V30 30 H 0.2271 -0.4142 -1.2084 0
M  V30 31 H 2.2401 -0.5522 0.2639 0
M  V30 32 H 2.152 1.1883 0.5454 0
M  V30 33 H 2.4218 1.5967 -1.917 0
M  V30 34 H 2.5154 -0.1386 -2.195 0
M  V30 35 H 4.4591 1.4888 -0.4703 0
M  V30 36 H 4.5547 -0.2712 -0.7484 0
M  V30 37 H 6.7558 1.1353 -3.062 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 9 27
M  V30 27 1 9 28
M  V30 28 1 10 29
M  V30 29 1 10 30
M  V30 30 1 11 31
M  V30 31 1 11 32
M  V30 32 1 12 33
M  V30 33 1 12 34
M  V30 34 1 13 35
M  V30 35 1 13 36
M  V30 36 1 16 37
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>
5497016

>  <DATABASE_ID>
DB02941

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

$$$$
DB02689
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.5534 1.308 -2.6992 0
M  V30 2 O -2.2847 2.5255 -2.9579 0
M  V30 3 O -2.2168 0.036 -2.5392 0
M  V30 4 N -0.5188 1.1264 -4.0004 0
M  V30 5 C -0.4362 1.5764 -1.3306 0
M  V30 6 C 0.4544 0.3712 -1.1008 0
M  V30 7 S 1.5795 0.6385 0.3163 0
M  V30 8 C 0.463 0.2365 1.7145 0
M  V30 9 C 0.1972 -1.2651 1.9078 0 CFG=2
M  V30 10 N -0.8704 -1.4945 2.9134 0
M  V30 11 C 1.4726 -1.9571 2.3912 0
M  V30 12 O 1.9698 -1.8522 3.5035 0
M  V30 13 O 2.0467 -2.7355 1.4526 0
M  V30 14 H -0.6402 1.901 -4.6573 0
M  V30 15 H -0.6513 0.2111 -4.4365 0
M  V30 16 H -1.0741 1.781 -0.4646 0
M  V30 17 H 0.139 2.4803 -1.5573 0
M  V30 18 H -0.1264 -0.5422 -0.9484 0
M  V30 19 H 1.0862 0.1982 -1.9779 0
M  V30 20 H 0.9287 0.6538 2.6153 0
M  V30 21 H -0.4757 0.7804 1.5669 0
M  V30 22 H -0.1386 -1.7357 0.9787 0
M  V30 23 H -1.6749 -0.902 2.7183 0
M  V30 24 H -0.5181 -1.2221 3.8347 0
M  V30 25 H 2.8305 -3.1109 1.9052 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 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 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 13 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448254

>  <DATABASE_ID>
DB02689

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

$$$$
DB03325
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 0.8073 -0.9689 2.828 0
M  V30 2 O 0.7316 -1.4026 4.2062 0
M  V30 3 O 2.0115 -1.1858 2.0586 0
M  V30 4 O -0.4345 -1.638 2.0269 0
M  V30 5 N 0.5387 0.6674 2.8369 0
M  V30 6 C -1.7439 -1.494 2.554 0
M  V30 7 C 0.4217 1.3672 1.6162 0
M  V30 8 C -2.7031 -2.4841 1.887 0 CFG=1
M  V30 9 O -0.2608 0.9611 0.6887 0
M  V30 10 C 1.2061 2.6947 1.6023 0 CFG=1
M  V30 11 O -2.901 -2.1027 0.5054 0
M  V30 12 C -2.1979 -3.9283 1.8875 0 CFG=1
M  V30 13 N 2.2588 2.6475 2.6676 0
M  V30 14 C 1.7841 2.9437 0.1983 0
M  V30 15 C -2.5124 -3.2174 -0.3314 0 CFG=2
M  V30 16 O -3.3091 -4.8439 1.9642 0
M  V30 17 C -1.5747 -4.0835 0.5091 0 CFG=2
M  V30 18 C 2.5074 4.2656 0.0815 0
M  V30 19 N -1.9069 -2.7165 -1.5467 0
M  V30 20 O -1.5352 -5.4538 0.1197 0
M  V30 21 C 1.786 5.4675 0.0198 0
M  V30 22 C 3.9084 4.3092 0.0494 0
M  V30 23 C -2.0571 -3.2669 -2.7903 0
M  V30 24 C -1.0752 -1.6353 -1.6723 0
M  V30 25 C 2.4529 6.6918 -0.0664 0
M  V30 26 C 4.5738 5.533 -0.0342 0
M  V30 27 N -2.7938 -4.3357 -3.1366 0
M  V30 28 C -1.2781 -2.4807 -3.6239 0
M  V30 29 N -0.6682 -1.4652 -2.9141 0
M  V30 30 C 3.843 6.7131 -0.0909 0
M  V30 31 C -2.6836 -4.585 -4.457 0
M  V30 32 C -1.2486 -2.8386 -4.9825 0
M  V30 33 O 4.535 7.8846 -0.1731 0
M  V30 34 N -1.9693 -3.9105 -5.3847 0
M  V30 35 N -0.5196 -2.1494 -5.9248 0
M  V30 36 H 1.1947 1.1365 3.4714 0
M  V30 37 H -1.7384 -1.681 3.6334 0
M  V30 38 H -2.0822 -0.4684 2.3728 0
M  V30 39 H -3.6813 -2.4079 2.3755 0
M  V30 40 H 0.4924 3.4813 1.8752 0
M  V30 41 H -1.5135 -4.1768 2.7039 0
M  V30 42 H 3.0441 2.089 2.3157 0
M  V30 43 H 2.655 3.5917 2.7422 0
M  V30 44 H 2.4569 2.1222 -0.0827 0
M  V30 45 H 0.9805 2.9258 -0.5501 0
M  V30 46 H -3.4257 -3.7576 -0.609 0
M  V30 47 H -3.6473 -4.8211 2.8783 0
M  V30 48 H -0.5519 -3.6927 0.4964 0
M  V30 49 H -2.3687 -5.8481 0.4511 0
M  V30 50 H 0.6978 5.4585 0.0313 0
M  V30 51 H 4.4945 3.3934 0.0839 0
M  V30 52 H -0.8021 -1.0112 -0.8312 0
M  V30 53 H 1.8752 7.6096 -0.1157 0
M  V30 54 H 5.6596 5.5657 -0.0614 0
M  V30 55 H -3.2431 -5.4402 -4.8253 0
M  V30 56 H 3.9008 8.6161 -0.2515 0
M  V30 57 H 0.028 -1.3537 -5.6308 0
M  V30 58 H -0.5417 -2.4742 -6.8771 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 32 35
M  V30 35 1 15 17
M  V30 36 1 26 30
M  V30 37 1 28 29
M  V30 38 1 32 34
M  V30 39 1 5 36
M  V30 40 1 6 37
M  V30 41 1 6 38
M  V30 42 1 8 39
M  V30 43 1 10 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 14 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 17 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 31 55
M  V30 59 1 33 56
M  V30 60 1 35 57
M  V30 61 1 35 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 10 12 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449029

>  <DATABASE_ID>
DB03325

>  <SMILES>
[H]N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

$$$$
DB02812
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 -4.2368 1.3575 -2.0767 0
M  V30 2 C -3.0175 0.5819 -1.1591 0
M  V30 3 C -5.4164 0.3007 -1.4012 0
M  V30 4 N -3.4198 -0.3945 -0.3723 0
M  V30 5 C -1.6305 1.0181 -1.246 0
M  V30 6 C -4.7874 -0.5703 -0.5089 0
M  V30 7 C -6.7993 0.2458 -1.6418 0
M  V30 8 O -1.2608 2.0396 -1.8373 0
M  V30 9 C -0.609 0.1436 -0.4876 0 CFG=1
M  V30 10 C -5.5683 -1.5303 0.1658 0
M  V30 11 C -7.5517 -0.7158 -0.9601 0
M  V30 12 N 0.6767 0.2155 -1.1825 0
M  V30 13 C -0.4748 0.6402 0.9574 0
M  V30 14 C -6.9462 -1.5943 -0.0669 0
M  V30 15 C 0.9561 -0.5583 -2.2845 0
M  V30 16 C 0.4641 -0.2394 1.7864 0
M  V30 17 O 0.169 -1.394 -2.7205 0
M  V30 18 C 2.368 -0.366 -2.878 0 CFG=1
M  V30 19 C 0.5694 0.2544 3.2284 0
M  V30 20 N 3.0659 0.8069 -2.3338 0
M  V30 21 C 3.2628 -1.5356 -2.4747 0
M  V30 22 N 1.5221 -0.602 3.926 0
M  V30 23 C 2.9524 2.1145 -2.7457 0
M  V30 24 C 4.055 0.4157 -1.3403 0
M  V30 25 C 3.8531 -1.0868 -1.1384 0 CFG=2
M  V30 26 C 1.7592 -0.3613 5.1622 0
M  V30 27 O 3.6055 3.0162 -2.2231 0
M  V30 28 C 1.9859 2.399 -3.8658 0
M  V30 29 O 5.0651 -1.7759 -0.8857 0
M  V30 30 N 1.2481 0.602 5.9491 0
M  V30 31 N 2.6289 -1.1388 5.8264 0
M  V30 32 H -7.2732 0.9299 -2.3396 0
M  V30 33 H -0.9368 -0.9021 -0.5089 0
M  V30 34 H -5.0932 -2.2159 0.8608 0
M  V30 35 H -8.6245 -0.7773 -1.1327 0
M  V30 36 H 1.3018 0.9884 -0.9773 0
M  V30 37 H -0.1049 1.6741 0.9628 0
M  V30 38 H -1.4624 0.6626 1.4347 0
M  V30 39 H -7.5453 -2.3378 0.454 0
M  V30 40 H 0.1051 -1.2762 1.7788 0
M  V30 41 H 1.4651 -0.2499 1.3385 0
M  V30 42 H 2.2661 -0.2805 -3.9642 0
M  V30 43 H -0.4171 0.2054 3.7045 0
M  V30 44 H 0.9145 1.2954 3.2336 0
M  V30 45 H 2.7353 -2.4909 -2.3857 0
M  V30 46 H 4.0647 -1.6751 -3.2111 0
M  V30 47 H 3.9015 0.9806 -0.4148 0
M  V30 48 H 5.0548 0.6537 -1.7211 0
M  V30 49 H 3.1482 -1.2854 -0.3231 0
M  V30 50 H 2.35 1.9469 -4.7921 0
M  V30 51 H 0.9928 2.0121 -3.6282 0
M  V30 52 H 1.9072 3.4803 -4.0123 0
M  V30 53 H 5.3921 -1.4865 -0.0155 0
M  V30 54 H 0.5817 1.2651 5.5838 0
M  V30 55 H 1.6104 0.7713 6.8733 0
M  V30 56 H 2.7221 -1.1309 6.8274 0
M  V30 57 H 3.0439 -1.9022 5.3093 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 4 6
M  V30 32 1 11 14
M  V30 33 1 24 25
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 13 37
M  V30 40 1 13 38
M  V30 41 1 14 39
M  V30 42 1 16 40
M  V30 43 1 16 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 19 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 28 50
M  V30 53 1 28 51
M  V30 54 1 28 52
M  V30 55 1 29 53
M  V30 56 1 30 54
M  V30 57 1 30 55
M  V30 58 1 31 56
M  V30 59 1 31 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 18 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287596

>  <DATABASE_ID>
DB02812

>  <SMILES>
[H]N([H])C(=NCCC[C@H](N([H])C(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H]

$$$$
DB02950
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.4274 0.4093 1.3922 0
M  V30 2 C 2.7863 0.7529 0.6328 0
M  V30 3 N 1.7936 1.3257 1.3736 0
M  V30 4 C 2.4294 0.4751 -0.6222 0
M  V30 5 C 0.7783 1.4147 0.5612 0
M  V30 6 C 1.0135 0.9153 -0.8483 0 CFG=2
M  V30 7 C -0.5703 1.9557 1.0084 0
M  V30 8 C 0.0638 -0.1984 -1.2876 0 CFG=1
M  V30 9 O -0.7242 2.3359 2.1625 0
M  V30 10 N -1.6221 1.9987 0.1306 0
M  V30 11 C -0.056 -1.2615 -0.2373 0
M  V30 12 C -1.3333 0.3179 -1.6866 0
M  V30 13 C -1.6513 1.7563 -1.29 0
M  V30 14 N -0.7843 -1.2729 0.832 0
M  V30 15 C 0.7547 -2.5216 -0.2516 0
M  V30 16 C -0.4562 -2.4587 1.4624 0
M  V30 17 O 1.5346 -2.8003 -1.1405 0
M  V30 18 N 0.4197 -3.2192 0.8741 0
M  V30 19 N -1.0351 -2.7708 2.6313 0
M  V30 20 H 3.0671 0.0189 -1.3659 0
M  V30 21 H 1.0298 1.7516 -1.5541 0
M  V30 22 H 0.4848 -0.685 -2.1778 0
M  V30 23 H -2.4668 2.3482 0.5715 0
M  V30 24 H -2.1206 -0.3447 -1.3056 0
M  V30 25 H -1.4106 0.2638 -2.7808 0
M  V30 26 H -0.9813 2.4711 -1.7774 0
M  V30 27 H -2.6653 2.0007 -1.6267 0
M  V30 28 H -1.6469 -2.1065 3.0825 0
M  V30 29 H -0.7604 -3.611 3.1184 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 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 5 6
M  V30 20 1 12 13
M  V30 21 2 16 18
M  V30 22 1 4 20
M  V30 23 1 6 21
M  V30 24 1 8 22
M  V30 25 1 10 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 13 26
M  V30 29 1 13 27
M  V30 30 1 19 28
M  V30 31 1 19 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754027

>  <DATABASE_ID>
DB02950

>  <SMILES>
[H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O

$$$$
DB03355
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 2.6613 0.4834 2.177 0
M  V30 2 O 3.8111 0.5748 1.3044 0
M  V30 3 O 2.7925 0.6687 3.6022 0
M  V30 4 O 1.5528 1.5323 1.624 0
M  V30 5 N 1.9814 -0.9827 1.8643 0
M  V30 6 C 1.9242 2.896 1.5126 0
M  V30 7 C 0.7073 -1.3743 2.2974 0
M  V30 8 C 0.8602 3.6617 0.7194 0 CFG=1
M  V30 9 O 0.0513 -0.7009 3.0857 0
M  V30 10 C 0.0921 -2.6174 1.6036 0 CFG=1
M  V30 11 O 0.79 3.1089 -0.6188 0
M  V30 12 C -0.5459 3.5685 1.31 0 CFG=1
M  V30 13 N -0.9691 -2.1749 0.6693 0
M  V30 14 C 1.1415 -3.5038 0.8966 0 CFG=2
M  V30 15 C -0.5171 2.5145 -0.8053 0 CFG=2
M  V30 16 O -1.3145 4.734 0.9508 0
M  V30 17 C -1.1565 2.385 0.5808 0 CFG=2
M  V30 18 O 1.8305 -2.7515 -0.1162 0
M  V30 19 C 0.5509 -4.7591 0.2649 0
M  V30 20 N -0.37 1.2308 -1.468 0
M  V30 21 O -2.5797 2.4646 0.5739 0
M  V30 22 C -1.3237 0.6264 -2.2407 0
M  V30 23 C 0.6937 0.3711 -1.3855 0
M  V30 24 N -2.5077 1.1265 -2.6259 0
M  V30 25 C -0.8102 -0.6282 -2.529 0
M  V30 26 N 0.4306 -0.7981 -1.9365 0
M  V30 27 C -3.1909 0.2307 -3.3653 0
M  V30 28 C -1.613 -1.4726 -3.3153 0
M  V30 29 N -2.8169 -1.0158 -3.7284 0
M  V30 30 N -1.2365 -2.7421 -3.6887 0
M  V30 31 H 2.393 -1.4597 1.0543 0
M  V30 32 H 2.0341 3.3229 2.5152 0
M  V30 33 H 2.8812 2.9715 0.9846 0
M  V30 34 H 1.1764 4.706 0.6186 0
M  V30 35 H -0.3832 -3.2097 2.3951 0
M  V30 36 H -0.5812 3.4735 2.3991 0
M  V30 37 H -0.5655 -1.5915 -0.0653 0
M  V30 38 H -1.6262 -1.5745 1.175 0
M  V30 39 H 1.9008 -3.8066 1.6273 0
M  V30 40 H -1.0926 3.1695 -1.47 0
M  V30 41 H -0.9832 5.4815 1.4823 0
M  V30 42 H -0.8777 1.4424 1.0628 0
M  V30 43 H 1.1922 -2.5643 -0.8396 0
M  V30 44 H -0.1366 -4.5154 -0.5519 0
M  V30 45 H 0.0199 -5.3641 1.0061 0
M  V30 46 H 1.3476 -5.3687 -0.1753 0
M  V30 47 H -2.7914 3.4184 0.4933 0
M  V30 48 H 1.623 0.6396 -0.8995 0
M  V30 49 H -4.168 0.551 -3.7161 0
M  V30 50 H -0.3284 -3.0965 -3.433 0
M  V30 51 H -1.8762 -3.2701 -4.2614 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 15 17
M  V30 31 1 25 26
M  V30 32 1 28 29
M  V30 33 1 5 31
M  V30 34 1 6 32
M  V30 35 1 6 33
M  V30 36 1 8 34
M  V30 37 1 10 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 17 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 21 47
M  V30 50 1 23 48
M  V30 51 1 27 49
M  V30 52 1 30 50
M  V30 53 1 30 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 10 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445439

>  <DATABASE_ID>
DB03355

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

$$$$
DB02649
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3532 0.0 1.2899 0
M  V30 2 C -1.3001 -0.3817 0.8048 0
M  V30 3 O -1.1093 -1.6868 0.5297 0
M  V30 4 C -0.0948 0.4602 0.5457 0
M  V30 5 C 0.3533 0.4346 -0.8866 0
M  V30 6 O -0.4088 0.4217 -1.8464 0
M  V30 7 N 1.7053 0.4693 -1.0778 0
M  V30 8 H -1.9779 -2.1003 0.7211 0
M  V30 9 H -0.3331 1.4996 0.7981 0
M  V30 10 H 0.7051 0.1339 1.2187 0
M  V30 11 H 2.0419 0.4617 -2.0326 0
M  V30 12 H 2.3808 0.4821 -0.3268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
75367

>  <DATABASE_ID>
DB02649

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

$$$$
DB02776
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -7.6954 -0.5481 -6.2785 0
M  V30 2 O -6.8211 -0.2487 -7.3874 0
M  V30 3 O -8.8786 -1.3656 -6.4263 0
M  V30 4 O -8.2135 0.8461 -5.6507 0
M  V30 5 C -6.7449 -1.1351 -4.8815 0
M  V30 6 C -5.5661 -0.2289 -4.5496 0
M  V30 7 C -4.7735 -0.7691 -3.3586 0
M  V30 8 C -3.5878 0.1368 -3.022 0
M  V30 9 C -2.7952 -0.4037 -1.8306 0
M  V30 10 C -1.6095 0.5022 -1.4941 0
M  V30 11 C -0.8169 -0.0382 -0.3027 0
M  V30 12 C 0.3686 0.8676 0.0337 0
M  V30 13 C 1.1613 0.327 1.2251 0
M  V30 14 C 2.3471 1.233 1.5616 0
M  V30 15 C 3.1399 0.6923 2.754 0
M  V30 16 C 4.3277 1.5985 3.0856 0
M  V30 17 C 5.0902 1.1678 4.342 0
M  V30 18 C 5.7978 -0.1807 4.1922 0
M  V30 19 C 6.636 -0.5061 5.4294 0
M  V30 20 C 7.3392 -1.8468 5.2892 0
M  V30 21 H -9.192 0.8644 -5.7281 0
M  V30 22 H -6.3992 -2.14 -5.1464 0
M  V30 23 H -7.4345 -1.2216 -4.0353 0
M  V30 24 H -4.9065 -0.1432 -5.4214 0
M  V30 25 H -5.9228 0.783 -4.3241 0
M  V30 26 H -4.4112 -1.779 -3.5861 0
M  V30 27 H -5.4327 -0.8508 -2.4856 0
M  V30 28 H -3.9502 1.1468 -2.7943 0
M  V30 29 H -2.9289 0.2188 -3.895 0
M  V30 30 H -2.4329 -1.4136 -2.0583 0
M  V30 31 H -3.4543 -0.4856 -0.9576 0
M  V30 32 H -1.9719 1.5122 -1.2664 0
M  V30 33 H -0.9505 0.5842 -2.367 0
M  V30 34 H -0.4546 -1.0481 -0.5303 0
M  V30 35 H -1.476 -0.1201 0.5702 0
M  V30 36 H 0.0063 1.8776 0.2614 0
M  V30 37 H 1.0276 0.9496 -0.8391 0
M  V30 38 H 1.5234 -0.6828 0.9975 0
M  V30 39 H 0.5023 0.2452 2.0982 0
M  V30 40 H 1.9843 2.2429 1.7887 0
M  V30 41 H 3.0065 1.3146 0.689 0
M  V30 42 H 3.4918 -0.3184 2.5203 0
M  V30 43 H 2.4813 0.6146 3.6276 0
M  V30 44 H 3.9643 2.622 3.2416 0
M  V30 45 H 5.0156 1.6349 2.2322 0
M  V30 46 H 4.4025 1.1327 5.1957 0
M  V30 47 H 5.836 1.9398 4.5694 0
M  V30 48 H 6.4438 -0.1609 3.3061 0
M  V30 49 H 5.0609 -0.9772 4.0401 0
M  V30 50 H 7.3858 0.2776 5.5886 0
M  V30 51 H 5.9947 -0.5273 6.3184 0
M  V30 52 H 7.9327 -2.0589 6.184 0
M  V30 53 H 6.6153 -2.6581 5.1615 0
M  V30 54 H 8.0128 -1.848 4.4263 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 6 25
M  V30 25 1 7 26
M  V30 26 1 7 27
M  V30 27 1 8 28
M  V30 28 1 8 29
M  V30 29 1 9 30
M  V30 30 1 9 31
M  V30 31 1 10 32
M  V30 32 1 10 33
M  V30 33 1 11 34
M  V30 34 1 11 35
M  V30 35 1 12 36
M  V30 36 1 12 37
M  V30 37 1 13 38
M  V30 38 1 13 39
M  V30 39 1 14 40
M  V30 40 1 14 41
M  V30 41 1 15 42
M  V30 42 1 15 43
M  V30 43 1 16 44
M  V30 44 1 16 45
M  V30 45 1 17 46
M  V30 46 1 17 47
M  V30 47 1 18 48
M  V30 48 1 18 49
M  V30 49 1 19 50
M  V30 50 1 19 51
M  V30 51 1 20 52
M  V30 52 1 20 53
M  V30 53 1 20 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
14253

>  <DATABASE_ID>
DB02776

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

$$$$
DB02594
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 0.2371 0.5535 1.7404 0
M  V30 2 C 1.0616 0.8489 0.8763 0
M  V30 3 N 2.1927 1.551 1.2228 0
M  V30 4 N 0.8908 0.4797 -0.4619 0
M  V30 5 C 3.067 1.8627 0.3199 0
M  V30 6 C 1.8281 0.812 -1.4163 0
M  V30 7 C -0.2889 -0.2764 -0.8619 0 CFG=2
M  V30 8 N 4.1599 2.5605 0.7307 0
M  V30 9 C 2.9255 1.4962 -1.1005 0
M  V30 10 O -1.4802 0.4374 -0.5023 0
M  V30 11 C -0.3977 -1.6776 -0.2812 0
M  V30 12 C -2.4978 -0.5343 -0.1675 0 CFG=1
M  V30 13 C -1.8846 -1.922 -0.3868 0 CFG=1
M  V30 14 C -2.9768 -0.2873 1.2673 0
M  V30 15 O -2.1495 -2.3769 -1.7213 0
M  V30 16 O -2.0398 -0.7288 2.2409 0
M  V30 17 H 1.6417 0.5012 -2.4395 0
M  V30 18 H -0.309 -0.3472 -1.9577 0
M  V30 19 H 4.219 2.7971 1.7137 0
M  V30 20 H 4.8987 2.8618 0.1137 0
M  V30 21 H 3.6812 1.7788 -1.8175 0
M  V30 22 H -0.0799 -1.7187 0.7641 0
M  V30 23 H 0.2125 -2.3905 -0.8448 0
M  V30 24 H -3.3345 -0.3546 -0.852 0
M  V30 25 H -2.2481 -2.6896 0.3023 0
M  V30 26 H -3.1697 0.7765 1.4397 0
M  V30 27 H -3.9049 -0.8396 1.4445 0
M  V30 28 H -3.0941 -2.6097 -1.7652 0
M  V30 29 H -1.2508 -0.1407 2.1657 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 6 9
M  V30 17 1 12 13
M  V30 18 1 6 17
M  V30 19 1 7 18
M  V30 20 1 8 19
M  V30 21 1 8 20
M  V30 22 1 9 21
M  V30 23 1 11 22
M  V30 24 1 11 23
M  V30 25 1 12 24
M  V30 26 1 13 25
M  V30 27 1 14 26
M  V30 28 1 14 27
M  V30 29 1 15 28
M  V30 30 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
13711

>  <DATABASE_ID>
DB02594

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

$$$$
DB03204
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.4614 1.6156 0.2306 0
M  V30 2 C -0.9108 0.3592 0.0836 0
M  V30 3 C 0.8686 1.7907 0.3245 0
M  V30 4 N -2.2881 0.2506 0.037 0
M  V30 5 C -0.0705 -0.7394 0.0351 0
M  V30 6 N 1.7733 0.8025 0.278 0
M  V30 7 C 1.3764 3.1926 0.4473 0
M  V30 8 C 1.276 -0.442 0.1493 0
M  V30 9 C -0.5472 -2.1579 -0.0195 0
M  V30 10 N 0.2518 -2.9934 -0.9173 0
M  V30 11 H -2.697 -0.3727 -0.6414 0
M  V30 12 H -2.7355 1.1555 0.1348 0
M  V30 13 H 1.5481 3.6107 -0.5486 0
M  V30 14 H 2.3168 3.2145 1.0064 0
M  V30 15 H 0.6509 3.8206 0.9735 0
M  V30 16 H 2.0247 -1.231 0.1466 0
M  V30 17 H -0.5071 -2.5786 0.9917 0
M  V30 18 H -1.5877 -2.2188 -0.3527 0
M  V30 19 H 0.1453 -2.6533 -1.8729 0
M  V30 20 H -0.1251 -3.9404 -0.9115 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 1 6 8
M  V30 11 1 4 11
M  V30 12 1 4 12
M  V30 13 1 7 13
M  V30 14 1 7 14
M  V30 15 1 7 15
M  V30 16 1 8 16
M  V30 17 1 9 17
M  V30 18 1 9 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
66762

>  <DATABASE_ID>
DB03204

>  <SMILES>
CC1=NC=C(CN)C(N)=N1

$$$$
DB02684
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 2.0441 0.2451 2.1259 0
M  V30 2 O 1.416 0.0689 3.4135 0
M  V30 3 O 2.3523 -0.9131 1.3083 0
M  V30 4 O 1.1306 1.2494 1.2395 0
M  V30 5 N 3.4644 1.0378 2.3489 0
M  V30 6 C 0.406 0.7387 0.1269 0
M  V30 7 C 3.5801 2.2902 2.9708 0
M  V30 8 C -0.7491 -0.1843 0.5428 0 CFG=1
M  V30 9 O 2.6464 3.0683 3.1006 0
M  V30 10 C 5.0 2.578 3.5001 0 CFG=1
M  V30 11 O -1.983 0.3264 -0.0122 0
M  V30 12 C -0.6209 -1.604 -0.0112 0 CFG=1
M  V30 13 N 5.9762 1.5932 2.9347 0
M  V30 14 C 5.3974 4.0402 3.2458 0
M  V30 15 C -2.8253 -0.7992 -0.3796 0 CFG=2
M  V30 16 O 0.1794 -2.4747 0.7779 0
M  V30 17 C -2.068 -2.0691 0.0177 0 CFG=2
M  V30 18 S 5.7004 4.4091 1.4814 0
M  V30 19 N -3.1141 -0.7186 -1.8014 0
M  V30 20 O -2.4066 -2.4634 1.3593 0
M  V30 21 C -3.9594 -1.5554 -2.4789 0
M  V30 22 C -2.6302 0.1902 -2.7051 0
M  V30 23 N -4.6653 -2.5834 -1.9831 0
M  V30 24 C -3.9187 -1.122 -3.7936 0
M  V30 25 N -3.0745 -0.0376 -3.9239 0
M  V30 26 C -5.3822 -3.1854 -2.9537 0
M  V30 27 C -4.7049 -1.8329 -4.7161 0
M  V30 28 N -5.4396 -2.8769 -4.2677 0
M  V30 29 N -4.7636 -1.5183 -6.0541 0
M  V30 30 H 4.2989 0.4507 2.3908 0
M  V30 31 H 0.0135 1.6119 -0.4062 0
M  V30 32 H 1.1033 0.2492 -0.562 0
M  V30 33 H -0.8599 -0.1964 1.6337 0
M  V30 34 H 4.9531 2.4044 4.5822 0
M  V30 35 H -0.2524 -1.6025 -1.0438 0
M  V30 36 H 6.2046 1.9083 1.9831 0
M  V30 37 H 6.8604 1.6999 3.4397 0
M  V30 38 H 4.6302 4.7299 3.6127 0
M  V30 39 H 6.3252 4.2617 3.7845 0
M  V30 40 H -3.7773 -0.691 0.1518 0
M  V30 41 H 1.0993 -2.131 0.7939 0
M  V30 42 H -2.2436 -2.9376 -0.6228 0
M  V30 43 H 4.4098 4.5002 1.1178 0
M  V30 44 H -1.6289 -2.9678 1.6795 0
M  V30 45 H -1.9623 0.9961 -2.4271 0
M  V30 46 H -5.9915 -4.0288 -2.6404 0
M  V30 47 H -4.233 -0.7314 -6.3984 0
M  V30 48 H -5.3628 -2.0685 -6.6476 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 15 17
M  V30 30 1 24 25
M  V30 31 1 27 28
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 8 33
M  V30 36 1 10 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 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 18 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 26 46
M  V30 49 1 29 47
M  V30 50 1 29 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 10 12 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447377

>  <DATABASE_ID>
DB02684

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

$$$$
DB03311
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -7.4576 1.3529 -3.2154 0
M  V30 2 C -6.3339 0.2421 -2.168 0
M  V30 3 C -6.8343 -0.4299 -1.0486 0
M  V30 4 C -4.9941 0.1077 -2.5324 0
M  V30 5 O -8.1461 -0.2997 -0.6781 0
M  V30 6 C -5.9863 -1.2494 -0.2983 0
M  V30 7 C -4.1421 -0.6971 -1.7651 0
M  V30 8 Br -6.611 -2.1944 1.2229 0
M  V30 9 C -4.6437 -1.3929 -0.6579 0
M  V30 10 C -2.7263 -0.8331 -2.1918 0
M  V30 11 O -2.4892 -0.8656 -3.3963 0
M  V30 12 C -1.6778 -0.9346 -1.189 0
M  V30 13 C -1.5555 -0.3034 0.0945 0
M  V30 14 C -0.5212 -1.684 -1.3485 0
M  V30 15 C -0.3598 -0.7669 0.6338 0
M  V30 16 C -2.311 0.6141 0.8557 0
M  V30 17 O 0.2571 -1.6064 -0.2352 0
M  V30 18 C 0.0096 -2.5383 -2.4439 0
M  V30 19 C 0.1369 -0.413 1.885 0
M  V30 20 C -1.8426 1.0038 2.1192 0
M  V30 21 C 0.8458 -1.7314 -3.4238 0
M  V30 22 C -0.6326 0.5027 2.6129 0
M  V30 23 S -0.0799 1.0042 4.2323 0
M  V30 24 O 0.7768 -0.0377 4.754 0
M  V30 25 O -1.2466 1.4512 4.9651 0
M  V30 26 N 0.8305 2.3923 3.9176 0
M  V30 27 C 1.8921 2.3293 2.9754 0
M  V30 28 C 1.7832 3.0518 1.784 0
M  V30 29 C 3.0028 1.5163 3.2071 0
M  V30 30 C 2.7747 2.939 0.8074 0
M  V30 31 C 3.9964 1.3979 2.2351 0
M  V30 32 C 3.867 2.0952 1.0313 0
M  V30 33 S 5.106 1.9183 -0.2268 0
M  V30 34 O 6.2248 1.1636 0.2954 0
M  V30 35 O 5.3165 3.2342 -0.7979 0
M  V30 36 N 4.3176 1.0308 -1.4081 0
M  V30 37 C 4.3241 -0.3893 -1.1718 0
M  V30 38 S 4.9483 -1.4954 -2.3123 0
M  V30 39 N 3.7608 -0.9013 -0.1072 0
M  V30 40 C 4.4634 -2.7868 -1.2908 0
M  V30 41 C 3.8439 -2.2783 -0.1683 0
M  V30 42 H -4.6069 0.6233 -3.4099 0
M  V30 43 H -8.5911 0.2806 -1.3223 0
M  V30 44 H -4.0005 -2.0533 -0.0798 0
M  V30 45 H -3.2453 1.0261 0.4843 0
M  V30 46 H -0.8153 -3.0259 -2.975 0
M  V30 47 H 0.6252 -3.34 -2.0187 0
M  V30 48 H 1.0745 -0.8171 2.25 0
M  V30 49 H -2.4354 1.6995 2.7118 0
M  V30 50 H 1.2582 -2.3846 -4.1991 0
M  V30 51 H 1.6788 -1.2341 -2.9171 0
M  V30 52 H 0.248 -0.957 -3.9157 0
M  V30 53 H 0.2674 3.2401 3.9549 0
M  V30 54 H 0.9235 3.6888 1.595 0
M  V30 55 H 3.1003 0.9613 4.1378 0
M  V30 56 H 2.6848 3.4921 -0.1246 0
M  V30 57 H 4.8477 0.7442 2.4129 0
M  V30 58 H 4.5688 1.3341 -2.3438 0
M  V30 59 H 4.6414 -3.8195 -1.5537 0
M  V30 60 H 3.4281 -2.8702 0.6385 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 7 9
M  V30 42 1 15 17
M  V30 43 1 20 22
M  V30 44 1 31 32
M  V30 45 2 40 41
M  V30 46 1 4 42
M  V30 47 1 5 43
M  V30 48 1 9 44
M  V30 49 1 16 45
M  V30 50 1 18 46
M  V30 51 1 18 47
M  V30 52 1 19 48
M  V30 53 1 20 49
M  V30 54 1 21 50
M  V30 55 1 21 51
M  V30 56 1 21 52
M  V30 57 1 26 53
M  V30 58 1 28 54
M  V30 59 1 29 55
M  V30 60 1 30 56
M  V30 61 1 31 57
M  V30 62 1 36 58
M  V30 63 1 40 59
M  V30 64 1 41 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448662

>  <DATABASE_ID>
DB03311

>  <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

$$$$
DB03112
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 1.8491 1.5273 1.4469 0
M  V30 2 C 0.2242 1.7293 0.6614 0 CFG=2
M  V30 3 C 1.4854 2.7523 2.7266 0
M  V30 4 C -0.7379 1.9261 1.8417 0 CFG=2
M  V30 5 C -0.1556 0.5818 -0.2814 0
M  V30 6 C -0.0227 2.6877 2.9845 0 CFG=1
M  V30 7 N -1.1979 0.7124 2.4862 0
M  V30 8 C 0.7155 0.528 -1.5431 0
M  V30 9 N -0.3449 1.9063 4.1602 0
M  V30 10 C -0.9964 0.7365 3.8462 0
M  V30 11 C 0.2032 -0.4634 -2.5929 0
M  V30 12 O -1.3508 -0.1159 4.6372 0
M  V30 13 C 0.2448 -1.92 -2.1279 0
M  V30 14 C -0.1516 -2.8714 -3.2563 0
M  V30 15 C -0.1306 -4.3075 -2.808 0
M  V30 16 O 0.108 -4.7357 -1.6927 0
M  V30 17 O -0.4278 -5.1511 -3.8162 0
M  V30 18 H 0.2661 2.6658 0.0916 0
M  V30 19 H 2.0839 2.5707 3.6241 0
M  V30 20 H 1.7542 3.7353 2.3265 0
M  V30 21 H -1.638 2.4601 1.5151 0
M  V30 22 H -1.2021 0.7145 -0.5846 0
M  V30 23 H -0.0985 -0.3775 0.2458 0
M  V30 24 H -0.4327 3.6921 3.1342 0
M  V30 25 H -1.699 -0.055 2.0588 0
M  V30 26 H 1.7482 0.271 -1.2817 0
M  V30 27 H 0.743 1.5237 -2.003 0
M  V30 28 H -0.1116 2.1227 5.1202 0
M  V30 29 H 0.8217 -0.356 -3.4927 0
M  V30 30 H -0.8208 -0.1966 -2.8813 0
M  V30 31 H -0.4338 -2.0645 -1.2792 0
M  V30 32 H 1.253 -2.1685 -1.7739 0
M  V30 33 H -1.1641 -2.6371 -3.6029 0
M  V30 34 H 0.5467 -2.7639 -4.0934 0
M  V30 35 H -0.3825 -6.0382 -3.4013 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 4 6
M  V30 18 1 9 10
M  V30 19 1 2 18
M  V30 20 1 3 19
M  V30 21 1 3 20
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 8 27
M  V30 29 1 9 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 17 35
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>
446904

>  <DATABASE_ID>
DB03112

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

$$$$
DB02674
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.6188 0.3236 1.1329 0
M  V30 2 C 0.0606 0.7523 0.3032 0 CFG=2
M  V30 3 C 1.3236 1.4886 2.4834 0
M  V30 4 C -0.9308 0.9635 1.4579 0 CFG=2
M  V30 5 C -0.3841 -0.2849 -0.7332 0
M  V30 6 C -0.1916 1.5351 2.6934 0 CFG=1
M  V30 7 N -1.5572 -0.2394 1.9691 0
M  V30 8 C 0.5007 -0.3011 -1.9851 0
M  V30 9 N -0.624 0.6714 3.7729 0
M  V30 10 C -1.3938 -0.3767 3.3273 0
M  V30 11 C 0.0047 -1.3297 -3.0008 0
M  V30 12 O -1.8658 -1.2596 4.0172 0
M  V30 13 C 0.8454 -1.3272 -4.2488 0
M  V30 14 O 1.6929 -0.5131 -4.5711 0
M  V30 15 O 0.5456 -2.3623 -5.0577 0
M  V30 16 H 0.223 1.7167 -0.1936 0
M  V30 17 H 1.8739 1.1957 3.3823 0
M  V30 18 H 1.6876 2.4689 2.1591 0
M  V30 19 H -1.746 1.6257 1.1436 0
M  V30 20 H -1.4121 -0.0528 -1.0409 0
M  V30 21 H -0.4083 -1.2894 -0.2917 0
M  V30 22 H -0.5175 2.5517 2.9375 0
M  V30 23 H -2.1341 -0.8933 1.4571 0
M  V30 24 H 1.5392 -0.5312 -1.7204 0
M  V30 25 H 0.5057 0.6966 -2.4417 0
M  V30 26 H -0.3986 0.7629 4.7546 0
M  V30 27 H 0.0472 -2.3308 -2.5572 0
M  V30 28 H -1.0293 -1.1104 -3.2879 0
M  V30 29 H 1.1483 -2.2488 -5.8224 0
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 2 13 14
M  V30 14 1 13 15
M  V30 15 1 4 6
M  V30 16 1 9 10
M  V30 17 1 2 16
M  V30 18 1 3 17
M  V30 19 1 3 18
M  V30 20 1 4 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 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 15 29
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>
446903

>  <DATABASE_ID>
DB02674

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

$$$$
DB03078
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.4354 -0.4867 -0.0811 0 CFG=1
M  V30 2 O 3.4671 -1.565 -0.143 0
M  V30 3 O 1.5638 -0.2943 -1.4232 0
M  V30 4 O 1.3792 -0.6694 1.1118 0
M  V30 5 O 3.0305 0.9692 0.233 0
M  V30 6 C 0.8136 0.82 -1.6758 0
M  V30 7 C 0.8542 -1.975 1.2752 0
M  V30 8 C 1.1021 1.6085 -2.7948 0
M  V30 9 C -0.2599 1.1547 -0.8486 0
M  V30 10 C -0.5315 -1.8556 1.8487 0
M  V30 11 C 0.3366 2.7501 -3.0614 0
M  V30 12 C 2.2137 1.2595 -3.7047 0
M  V30 13 C -1.0217 2.2933 -1.1187 0
M  V30 14 C -0.7208 -1.3431 3.1402 0
M  V30 15 C -1.6531 -2.2352 1.0982 0
M  V30 16 C -0.7217 3.0931 -2.2201 0
M  V30 17 O 2.4851 1.9459 -4.6833 0
M  V30 18 C -2.005 -1.2161 3.6712 0
M  V30 19 C -2.9369 -2.107 1.6313 0
M  V30 20 C -3.1123 -1.5982 2.9168 0
M  V30 21 H 2.3429 1.6081 0.4915 0
M  V30 22 H 1.4975 -2.5402 1.9578 0
M  V30 23 H 0.8294 -2.5048 0.316 0
M  V30 24 H -0.5356 0.5364 6.0E-4 0
M  V30 25 H 0.56 3.3713 -3.9272 0
M  V30 26 H 2.7944 0.3528 -3.4693 0
M  V30 27 H -1.8596 2.5509 -0.4736 0
M  V30 28 H 0.1359 -1.0371 3.7373 0
M  V30 29 H -1.5378 -2.6339 0.0927 0
M  V30 30 H -1.3186 3.9776 -2.4319 0
M  V30 31 H -2.1413 -0.8198 4.6742 0
M  V30 32 H -3.8015 -2.4064 1.0442 0
M  V30 33 H -4.1123 -1.5013 3.3317 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 18 20
M  V30 20 1 13 16
M  V30 21 1 19 20
M  V30 22 1 5 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 9 24
M  V30 26 1 11 25
M  V30 27 1 12 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 18 31
M  V30 33 1 19 32
M  V30 34 1 20 33
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>
5289215

>  <DATABASE_ID>
DB03078

>  <SMILES>
O[P@@](=O)(OCC1=CC=CC=C1)OC1=C(C=O)C=CC=C1

$$$$
DB03230
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.0951 2.0951 2.6597 0 CFG=1
M  V30 2 O 1.8507 3.3056 3.4972 0
M  V30 3 O 1.6458 0.7016 3.3089 0
M  V30 4 O 1.4504 2.1404 1.1884 0
M  V30 5 O 3.6418 1.8574 2.3098 0
M  V30 6 C 1.6353 -0.501 2.5618 0
M  V30 7 C 1.4221 3.4126 0.5567 0
M  V30 8 C 0.1991 -1.0092 2.4428 0 CFG=1
M  V30 9 C 0.9143 3.2424 -0.8673 0
M  V30 10 O -0.524 -0.2049 1.489 0
M  V30 11 C 0.1152 -2.4386 1.9194 0 CFG=1
M  V30 12 C 0.8578 4.5653 -1.6094 0
M  V30 13 C -1.4529 -1.0671 0.778 0 CFG=2
M  V30 14 O 0.2867 -3.434 2.9214 0
M  V30 15 C -1.3053 -2.4702 1.3775 0 CFG=2
M  V30 16 N -1.1402 -1.0182 -0.64 0
M  V30 17 O -2.2208 -2.6572 2.4703 0
M  V30 18 C -1.8868 -1.5994 -1.6285 0
M  V30 19 C -0.0727 -0.4073 -1.2417 0
M  V30 20 N -3.0243 -2.2977 -1.4915 0
M  V30 21 C -1.2049 -1.3265 -2.8028 0
M  V30 22 N -0.0643 -0.5918 -2.5453 0
M  V30 23 C -3.4725 -2.7234 -2.69 0
M  V30 24 C -1.7668 -1.829 -3.9884 0
M  V30 25 N -2.918 -2.5352 -3.9073 0
M  V30 26 N -1.2023 -1.6388 -5.2283 0
M  V30 27 H 3.7769 1.2123 1.5981 0
M  V30 28 H 2.0792 -0.3455 1.5734 0
M  V30 29 H 2.2534 -1.222 3.1053 0
M  V30 30 H 0.7578 4.076 1.1206 0
M  V30 31 H 2.4312 3.8386 0.5557 0
M  V30 32 H -0.3056 -0.909 3.4122 0
M  V30 33 H 1.5615 2.5413 -1.4072 0
M  V30 34 H -0.0818 2.7846 -0.8497 0
M  V30 35 H 0.8308 -2.611 1.1066 0
M  V30 36 H 0.4893 4.413 -2.6286 0
M  V30 37 H 0.1862 5.2687 -1.1069 0
M  V30 38 H 1.8504 5.0226 -1.6718 0
M  V30 39 H -2.4592 -0.6537 0.9067 0
M  V30 40 H 1.2015 -3.3921 3.2523 0
M  V30 41 H -1.4712 -3.2942 0.678 0
M  V30 42 H -1.8188 -3.3562 3.0267 0
M  V30 43 H 0.6653 0.1585 -0.6883 0
M  V30 44 H -4.3977 -3.2932 -2.6764 0
M  V30 45 H -0.355 -1.0958 -5.3068 0
M  V30 46 H -1.6786 -2.0164 -6.0314 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 13 15
M  V30 27 1 21 22
M  V30 28 1 24 25
M  V30 29 1 5 27
M  V30 30 1 6 28
M  V30 31 1 6 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 9 33
M  V30 36 1 9 34
M  V30 37 1 11 35
M  V30 38 1 12 36
M  V30 39 1 12 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 14 40
M  V30 43 1 15 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 23 44
M  V30 47 1 26 45
M  V30 48 1 26 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 8 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447832

>  <DATABASE_ID>
DB03230

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

$$$$
DB02749
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 0.8782 0.0798 -3.6764 0
M  V30 2 C 0.5424 -0.6916 -2.8003 0
M  V30 3 O 0.2506 -1.9812 -3.0314 0
M  V30 4 C 0.2642 -0.3337 -1.4008 0
M  V30 5 C 0.7607 -1.0685 -0.3176 0
M  V30 6 C -0.5525 0.7836 -1.1799 0
M  V30 7 C 1.7187 -2.1751 -0.5241 0
M  V30 8 C 0.3975 -0.7055 0.9901 0
M  V30 9 C -0.8934 1.1552 0.1278 0
M  V30 10 O 2.583 -2.2343 -1.3755 0
M  V30 11 O 1.5389 -3.155 0.3783 0
M  V30 12 C -0.4394 0.4 1.2158 0
M  V30 13 C -1.7152 2.3651 0.2857 0
M  V30 14 C -0.8855 0.7041 2.5919 0
M  V30 15 O -2.7138 2.6326 -0.3519 0
M  V30 16 O -1.1463 3.2204 1.1498 0
M  V30 17 O -1.9775 1.1203 2.9233 0
M  V30 18 O 0.0822 0.4489 3.4894 0
M  V30 19 H 0.4821 -2.1177 -3.9748 0
M  V30 20 H -0.9227 1.364 -2.0255 0
M  V30 21 H 0.7673 -1.2852 1.835 0
M  V30 22 H 2.2047 -3.8328 0.1336 0
M  V30 23 H -1.772 3.9748 1.1931 0
M  V30 24 H -0.314 0.7042 4.35 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 9 12
M  V30 19 1 3 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 11 22
M  V30 23 1 16 23
M  V30 24 1 18 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6961

>  <DATABASE_ID>
DB02749

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

$$$$
DB03340
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.7194 -0.1598 -0.3996 0 CFG=1
M  V30 2 O 1.8145 -0.467 0.5766 0
M  V30 3 O 1.2851 0.8389 -1.5499 0
M  V30 4 C 0.1476 -1.5913 -1.3586 0 CFG=1
M  V30 5 C -0.6686 0.7425 0.2747 0
M  V30 6 N 1.1459 -1.731 -2.4527 0
M  V30 7 C 0.0948 -2.8914 -0.5654 0
M  V30 8 C -0.444 2.2409 0.4744 0 CFG=2
M  V30 9 C -0.9822 -2.8362 0.4729 0
M  V30 10 C 0.8122 2.4751 1.2789 0
M  V30 11 C -1.6416 2.8957 1.1568 0
M  V30 12 O -1.8371 -1.9751 0.5892 0
M  V30 13 O -0.9431 -3.8896 1.3083 0
M  V30 14 O 0.9041 2.5899 2.4872 0
M  V30 15 O 1.9109 2.5228 0.491 0
M  V30 16 H 1.7905 1.5864 -1.1509 0
M  V30 17 H -0.8213 -1.3585 -1.8121 0
M  V30 18 H -1.5281 0.6064 -0.3915 0
M  V30 19 H -0.929 0.2826 1.2345 0
M  V30 20 H 2.0594 -1.9238 -2.0318 0
M  V30 21 H 1.2702 -0.7932 -2.859 0
M  V30 22 H 1.0507 -3.069 -0.0602 0
M  V30 23 H -0.1225 -3.7363 -1.2284 0
M  V30 24 H -0.312 2.7297 -0.4986 0
M  V30 25 H -1.836 2.4521 2.1396 0
M  V30 26 H -1.4654 3.9663 1.3081 0
M  V30 27 H -2.5451 2.7831 0.5487 0
M  V30 28 H -1.6846 -3.7514 1.9341 0
M  V30 29 H 2.6433 2.5726 1.1488 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 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 2 10 14
M  V30 14 1 10 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 13 28
M  V30 28 1 15 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 1 4 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446920

>  <DATABASE_ID>
DB03340

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

$$$$
DB02833
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.2953 -1.7814 -0.8904 0
M  V30 2 C 1.4272 -3.3951 -1.4227 0
M  V30 3 C -0.1993 -1.5993 -1.7419 0
M  V30 4 N 0.4442 -3.8189 -2.1714 0
M  V30 5 N 2.4693 -4.1579 -1.0813 0
M  V30 6 C -0.9144 -0.3122 -1.6931 0
M  V30 7 C -0.5053 -2.8192 -2.3421 0
M  V30 8 N -0.6186 0.4768 -0.637 0
M  V30 9 C -1.8529 0.0553 -2.63 0
M  V30 10 C -1.7187 -3.193 -3.1174 0
M  V30 11 C -1.2553 1.6462 -0.5127 0
M  V30 12 C -2.4574 1.2698 -2.4262 0
M  V30 13 N -2.1809 2.0718 -1.3848 0
M  V30 14 N -1.0103 2.5133 0.5482 0
M  V30 15 C -0.1439 2.4925 1.6459 0
M  V30 16 C 0.7904 1.4796 1.8854 0
M  V30 17 C -0.222 3.5463 2.5753 0
M  V30 18 C 1.6194 1.5275 3.0177 0
M  V30 19 C 0.6012 3.5956 3.7046 0
M  V30 20 N 2.5981 0.4583 3.2501 0 CHG=1
M  V30 21 C 1.5278 2.5835 3.9311 0
M  V30 22 O 2.782 -0.3712 2.3489 0
M  V30 23 O 3.1916 0.4505 4.339 0 CHG=-1
M  V30 24 H 2.5181 -5.116 -1.3985 0
M  V30 25 H 3.204 -3.8157 -0.4769 0
M  V30 26 H -2.0995 -0.5396 -3.4953 0
M  V30 27 H -2.6276 -2.8351 -2.6245 0
M  V30 28 H -1.6695 -2.778 -4.1283 0
M  V30 29 H -1.8019 -4.2812 -3.2068 0
M  V30 30 H -3.2047 1.6485 -3.1177 0
M  V30 31 H -1.612 3.3182 0.4484 0
M  V30 32 H 0.8826 0.648 1.1944 0
M  V30 33 H -0.9397 4.3511 2.4259 0
M  V30 34 H 0.5152 4.4241 4.4039 0
M  V30 35 H 2.1649 2.6304 4.8115 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 3 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 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 2 20 22
M  V30 22 1 20 23
M  V30 23 1 4 7
M  V30 24 1 12 13
M  V30 25 1 19 21
M  V30 26 1 5 24
M  V30 27 1 5 25
M  V30 28 1 9 26
M  V30 29 1 10 27
M  V30 30 1 10 28
M  V30 31 1 10 29
M  V30 32 1 12 30
M  V30 33 1 14 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 19 34
M  V30 37 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447961

>  <DATABASE_ID>
DB02833

>  <SMILES>
CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1

$$$$
DB02712
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 F -2.2677 -0.6475 -3.403 0
M  V30 2 C -1.1422 -0.6043 -2.6786 0
M  V30 3 C -1.1884 -0.1247 -1.3723 0
M  V30 4 C 0.0503 -1.036 -3.2417 0
M  V30 5 C -0.017 -0.0665 -0.5965 0
M  V30 6 C 1.216 -0.9983 -2.48 0
M  V30 7 C 1.1786 -0.5337 -1.1619 0
M  V30 8 C -0.024 0.4626 0.8165 0 CFG=2
M  V30 9 O 2.3763 -0.5468 -0.4989 0
M  V30 10 N -0.788 -0.4053 1.6911 0
M  V30 11 C -0.8309 1.7666 0.9992 0
M  V30 12 C 1.3898 0.6928 1.3486 0
M  V30 13 C 2.2735 -0.4626 0.9228 0
M  V30 14 C -1.8242 0.249 2.3083 0
M  V30 15 O -0.6238 2.8415 0.4556 0
M  V30 16 N -1.8313 1.5361 1.8951 0
M  V30 17 O -2.6068 -0.2617 3.0878 0
M  V30 18 H -2.1473 0.2041 -0.9809 0
M  V30 19 H 0.065 -1.3997 -4.2638 0
M  V30 20 H 2.1557 -1.3377 -2.9088 0
M  V30 21 H -0.6397 -1.3969 1.8243 0
M  V30 22 H 1.3975 0.8004 2.44 0
M  V30 23 H 1.8002 1.6206 0.9275 0
M  V30 24 H 3.2864 -0.3109 1.3108 0
M  V30 25 H 1.9178 -1.422 1.3187 0
M  V30 26 H -2.5027 2.2219 2.1955 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 6 7
M  V30 18 1 12 13
M  V30 19 1 14 16
M  V30 20 1 3 18
M  V30 21 1 4 19
M  V30 22 1 6 20
M  V30 23 1 10 21
M  V30 24 1 12 22
M  V30 25 1 12 23
M  V30 26 1 13 24
M  V30 27 1 13 25
M  V30 28 1 16 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>
337359

>  <DATABASE_ID>
DB02712

>  <SMILES>
FC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1

$$$$
DB03319
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 -2.5375 1.1095 2.0613 0
M  V30 2 C -1.88 0.0585 2.2732 0
M  V30 3 O -2.256 -1.1529 2.3414 0 CHG=-1
M  V30 4 C -0.3685 0.2305 2.5792 0 CFG=1
M  V30 5 N 0.2761 -1.0553 3.0201 0 CHG=1
M  V30 6 C 0.3669 0.875 1.3909 0
M  V30 7 C 1.0527 -0.0691 0.448 0
M  V30 8 C 2.1729 -0.8868 0.7367 0
M  V30 9 C 0.803 -0.3478 -0.8884 0
M  V30 10 O 2.7516 -0.9895 2.0177 0 CHG=-1
M  V30 11 N 2.5603 -1.6313 -0.2884 0
M  V30 12 O 1.7105 -1.2789 -1.3195 0
M  V30 13 C -0.186 0.1366 -1.9224 0
M  V30 14 C -0.0414 -0.6431 -3.2486 0
M  V30 15 C 0.0617 1.626 -2.2215 0
M  V30 16 C -1.6276 -0.06 -1.4253 0
M  V30 17 H -0.2964 0.8992 3.4458 0
M  V30 18 H 0.0063 -1.3491 3.9524 0
M  V30 19 H -0.0874 -1.7676 2.3702 0
M  V30 20 H 1.3148 -1.0546 2.8746 0
M  V30 21 H -0.3019 1.541 0.8374 0
M  V30 22 H 1.1428 1.5393 1.7983 0
M  V30 23 H -0.2124 -1.7164 -3.102 0
M  V30 24 H -0.7637 -0.2933 -3.9956 0
M  V30 25 H 0.9591 -0.5213 -3.6804 0
M  V30 26 H -0.0778 2.2514 -1.3336 0
M  V30 27 H -0.626 1.9947 -2.9913 0
M  V30 28 H 1.0845 1.7934 -2.5797 0
M  V30 29 H -2.3542 0.1931 -2.2062 0
M  V30 30 H -1.8084 -1.0986 -1.1244 0
M  V30 31 H -1.852 0.578 -0.5671 0
M  V30 END ATOM
M  V30 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 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 6 22
M  V30 23 1 14 23
M  V30 24 1 14 24
M  V30 25 1 14 25
M  V30 26 1 15 26
M  V30 27 1 15 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287901

>  <DATABASE_ID>
DB03319

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

$$$$
DB02967
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0781 -1.564 -1.7205 0
M  V30 2 C 0.1944 -0.4205 -1.3205 0
M  V30 3 N 0.3469 0.0311 -0.051 0
M  V30 4 C 0.184 0.7557 -2.1972 0
M  V30 5 C 0.4199 1.385 -0.036 0
M  V30 6 C 0.3961 -0.8116 1.1251 0
M  V30 7 C 0.319 1.8367 -1.4282 0
M  V30 8 O 0.5404 2.1376 0.9127 0
M  V30 9 C -0.9921 -1.0463 1.6989 0
M  V30 10 H 0.0801 0.698 -3.2659 0
M  V30 11 H 1.0264 -0.3292 1.8798 0
M  V30 12 H 0.8462 -1.7723 0.8532 0
M  V30 13 H 0.3515 2.8712 -1.7199 0
M  V30 14 H -1.6429 -1.5343 0.9659 0
M  V30 15 H -1.4637 -0.1005 1.9859 0
M  V30 16 H -0.9351 -1.6843 2.586 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 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 5 7
M  V30 10 1 4 10
M  V30 11 1 6 11
M  V30 12 1 6 12
M  V30 13 1 7 13
M  V30 14 1 9 14
M  V30 15 1 9 15
M  V30 16 1 9 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4362

>  <DATABASE_ID>
DB02967

>  <SMILES>
CCN1C(=O)C=CC1=O

$$$$
DB02610
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9021 -1.6591 -3.4865 0
M  V30 2 O 4.4219 -0.6183 -4.3411 0
M  V30 3 O 4.7418 -2.68 -2.9052 0
M  V30 4 N 2.7475 -2.4733 -4.3926 0
M  V30 5 C 2.9134 -0.927 -2.2137 0
M  V30 6 C 2.3327 0.3255 -2.4272 0
M  V30 7 C 2.766 -1.5815 -0.9869 0
M  V30 8 C 1.5743 0.9134 -1.4119 0
M  V30 9 C 2.0065 -0.9896 0.0273 0
M  V30 10 C 1.3952 0.2543 -0.1865 0
M  V30 11 C 0.5775 0.9289 0.8606 0
M  V30 12 O 0.4476 2.1472 0.8507 0
M  V30 13 N -0.0418 0.1146 1.7829 0
M  V30 14 C -0.864 0.6586 2.8426 0
M  V30 15 C -2.2837 0.8643 2.4029 0
M  V30 16 C -2.914 2.1023 2.5643 0
M  V30 17 C -3.0267 -0.1791 1.8407 0
M  V30 18 F -2.2541 3.1156 3.1426 0
M  V30 19 C -4.23 2.2992 2.1519 0
M  V30 20 F -2.4683 -1.3916 1.7029 0
M  V30 21 C -4.3418 0.0143 1.4261 0
M  V30 22 F -4.8133 3.4939 2.3215 0
M  V30 23 C -4.9413 1.2556 1.5786 0
M  V30 24 F -5.0287 -1.0027 0.8878 0
M  V30 25 F -6.2094 1.4413 1.1862 0
M  V30 26 H 2.9358 -3.476 -4.3719 0
M  V30 27 H 2.7111 -2.0838 -5.3353 0
M  V30 28 H 2.4678 0.8498 -3.3709 0
M  V30 29 H 3.2457 -2.5422 -0.81 0
M  V30 30 H 1.1236 1.8911 -1.5766 0
M  V30 31 H 1.9309 -1.4985 0.9838 0
M  V30 32 H -0.0244 -0.8898 1.673 0
M  V30 33 H -0.841 -0.0511 3.6767 0
M  V30 34 H -0.4133 1.594 3.1923 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 9 10
M  V30 26 1 21 23
M  V30 27 1 4 26
M  V30 28 1 4 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 8 30
M  V30 32 1 9 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445770

>  <DATABASE_ID>
DB02610

>  <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C(F)=C(F)C(F)=C1F

$$$$
DB03114
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 P 0.7257 -0.9678 0.0 0 CFG=1
M  V30 2 O 0.612 -1.375 1.4357 0
M  V30 3 O 0.7663 -2.125 -1.1211 0
M  V30 4 O -0.3516 0.1037 -0.5232 0
M  V30 5 O 2.0852 -0.1645 -0.3178 0
M  V30 6 C 1.1497 -3.3848 -0.7578 0
M  V30 7 C -0.8469 1.024 0.4364 0
M  V30 8 C 0.3 -4.2553 -0.0665 0
M  V30 9 C 2.436 -3.7909 -1.1146 0
M  V30 10 C -1.6411 2.128 -0.2778 0
M  V30 11 C 0.7607 -5.5267 0.2976 0
M  V30 12 C -1.0916 -3.8966 0.2894 0
M  V30 13 C 2.8884 -5.0607 -0.7553 0
M  V30 14 C -0.7754 2.9262 -1.2692 0
M  V30 15 C -2.3153 3.074 0.7268 0
M  V30 16 C 2.0545 -5.9257 -0.0463 0
M  V30 17 O -1.6526 -2.8895 -0.1233 0
M  V30 18 C 0.2174 3.8571 -0.5754 0
M  V30 19 C -1.326 4.0074 1.4231 0
M  V30 20 C -0.4785 4.7822 0.4185 0
M  V30 21 H 2.063 0.1783 -1.2282 0
M  V30 22 H -0.0102 1.4347 1.0102 0
M  V30 23 H -1.5003 0.4795 1.127 0
M  V30 24 H 3.0916 -3.1177 -1.6607 0
M  V30 25 H -2.4264 1.6325 -0.8647 0
M  V30 26 H 0.1219 -6.2181 0.8418 0
M  V30 27 H -1.6214 -4.6063 0.9471 0
M  V30 28 H 3.8943 -5.3743 -1.0247 0
M  V30 29 H -1.4373 3.5315 -1.9026 0
M  V30 30 H -0.2366 2.2525 -1.9451 0
M  V30 31 H -2.8698 2.4989 1.4778 0
M  V30 32 H -3.0566 3.6837 0.1937 0
M  V30 33 H 2.4124 -6.9135 0.2354 0
M  V30 34 H 0.9833 3.2684 -0.0572 0
M  V30 35 H 0.7407 4.4583 -1.3279 0
M  V30 36 H -1.8747 4.7125 2.0581 0
M  V30 37 H -0.6724 3.4308 2.0879 0
M  V30 38 H -1.1187 5.4856 -0.1285 0
M  V30 39 H 0.2688 5.3815 0.9507 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 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 2 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 13 16
M  V30 21 1 19 20
M  V30 22 1 5 21
M  V30 23 1 7 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 12 27
M  V30 29 1 13 28
M  V30 30 1 14 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 34 1 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 20 38
M  V30 40 1 20 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>
5287461

>  <DATABASE_ID>
DB03114

>  <SMILES>
O[P@@](=O)(OCC1CCCCC1)OC1=C(C=O)C=CC=C1

$$$$
DB03060
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2067 -3.2325 -1.5758 0
M  V30 2 C 1.8216 -2.803 -0.3308 0
M  V30 3 C 3.584 -3.5248 -1.77 0
M  V30 4 C 0.4742 -2.4231 -0.1914 0
M  V30 5 C 2.6685 -2.7196 0.7785 0
M  V30 6 C 0.0019 -1.9793 1.0532 0
M  V30 7 C -0.4555 -2.49 -1.3306 0
M  V30 8 C 2.1873 -2.2642 2.0136 0
M  V30 9 C 0.8529 -1.8911 2.1555 0
M  V30 10 C -1.0325 -1.4378 -1.9347 0
M  V30 11 O 0.2606 -1.4384 3.3017 0
M  V30 12 C -0.813 -0.0274 -1.5894 0
M  V30 13 C 1.1101 -1.218 4.4205 0
M  V30 14 C -1.8112 0.8108 -1.07 0
M  V30 15 C 0.4358 0.5336 -1.7987 0
M  V30 16 C -1.4963 2.2014 -0.8256 0
M  V30 17 C -3.1774 0.2493 -0.7644 0
M  V30 18 N 0.7504 1.8188 -1.5371 0
M  V30 19 C -0.1833 2.6332 -1.0557 0
M  V30 20 C -2.3397 3.2332 -0.3678 0
M  V30 21 N 0.2291 3.8674 -0.8227 0
M  V30 22 N -1.918 4.4751 -0.103 0
M  V30 23 N -3.6956 3.0718 -0.1336 0
M  V30 24 C -0.6413 4.7385 -0.3409 0
M  V30 25 N -0.196 6.0013 -0.0816 0
M  V30 26 H 4.207 -2.6452 -1.5771 0
M  V30 27 H 3.721 -3.8052 -2.8187 0
M  V30 28 H 3.8961 -4.3754 -1.1554 0
M  V30 29 H 3.7146 -3.0015 0.7205 0
M  V30 30 H -1.0404 -1.6915 1.17 0
M  V30 31 H -0.6529 -3.4952 -1.6961 0
M  V30 32 H 2.8838 -2.2174 2.8443 0
M  V30 33 H -1.7126 -1.6106 -2.7656 0
M  V30 34 H 1.5444 -2.1584 4.7751 0
M  V30 35 H 0.4978 -0.8084 5.2297 0
M  V30 36 H 1.8895 -0.4846 4.1885 0
M  V30 37 H 1.2583 -0.0566 -2.197 0
M  V30 38 H -3.1947 -0.8444 -0.7547 0
M  V30 39 H -3.899 0.5794 -1.5174 0
M  V30 40 H -3.504 0.5476 0.2364 0
M  V30 41 H -4.2362 2.6024 -0.8437 0
M  V30 42 H -4.1106 3.9178 0.2417 0
M  V30 43 H 0.7744 6.198 -0.2551 0
M  V30 44 H -0.8446 6.6684 0.2956 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 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 14 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 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 8 9
M  V30 26 1 18 19
M  V30 27 2 22 24
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 8 32
M  V30 35 1 10 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 15 37
M  V30 40 1 17 38
M  V30 41 1 17 39
M  V30 42 1 17 40
M  V30 43 1 23 41
M  V30 44 1 23 42
M  V30 45 1 25 43
M  V30 46 1 25 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446753

>  <DATABASE_ID>
DB03060

>  <SMILES>
COC1=CC(\C=C/C2=C(C)C3=C(N)N=C(N)N=C3N=C2)=C(OC)C=C1

$$$$
DB03039
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 4.0029 -2.2042 -3.0215 0
M  V30 2 O 4.5229 -1.3761 -4.0835 0
M  V30 3 O 4.8454 -3.0594 -2.2188 0
M  V30 4 N 2.8663 -3.2145 -3.7324 0
M  V30 5 C 2.9929 -1.2168 -1.9545 0
M  V30 6 C 2.402 -0.0514 -2.4497 0
M  V30 7 C 2.8382 -1.5806 -0.6131 0
M  V30 8 C 1.6265 0.7404 -1.5994 0
M  V30 9 C 2.0612 -0.7852 0.235 0
M  V30 10 C 1.4403 0.3712 -0.2589 0
M  V30 11 C 0.6056 1.2536 0.6037 0
M  V30 12 O 0.4932 2.4444 0.3352 0
M  V30 13 N -0.0372 0.6504 1.6615 0
M  V30 14 C -0.8892 1.3956 2.5614 0
M  V30 15 C -2.3348 1.2418 2.1843 0
M  V30 16 C -3.1376 0.2794 2.8049 0
M  V30 17 C -2.9007 2.0366 1.1764 0
M  V30 18 F -2.6174 -0.5115 3.7542 0
M  V30 19 C -4.4766 0.1132 2.4541 0
M  V30 20 C -4.2379 1.8681 0.827 0
M  V30 21 C -5.0316 0.9156 1.4586 0
M  V30 22 F -4.7702 2.6331 -0.1345 0
M  V30 23 H 3.0642 -4.1847 -3.4856 0
M  V30 24 H 2.8368 -3.0461 -4.7387 0
M  V30 25 H 2.5421 0.2485 -3.4861 0
M  V30 26 H 3.3255 -2.4709 -0.2202 0
M  V30 27 H 1.1667 1.6502 -1.9831 0
M  V30 28 H 1.9789 -1.0653 1.2815 0
M  V30 29 H -0.0106 -0.3521 1.7752 0
M  V30 30 H -0.7078 1.0148 3.5725 0
M  V30 31 H -0.6107 2.4557 2.5661 0
M  V30 32 H -2.3045 2.7834 0.6565 0
M  V30 33 H -5.0749 -0.6404 2.9564 0
M  V30 34 H -6.0714 0.8039 1.168 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 9 10
M  V30 23 1 20 21
M  V30 24 1 4 23
M  V30 25 1 4 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 8 27
M  V30 29 1 9 28
M  V30 30 1 13 29
M  V30 31 1 14 30
M  V30 32 1 14 31
M  V30 33 1 17 32
M  V30 34 1 19 33
M  V30 35 1 21 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446239

>  <DATABASE_ID>
DB03039

>  <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC(F)=CC=C1F

$$$$
DB02727
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 -2.4127 -0.8288 -3.3942 0
M  V30 2 N -1.5808 -0.0697 -2.5791 0
M  V30 3 C -0.9935 -0.6615 -1.4995 0
M  V30 4 N -0.0091 -0.0745 -0.9164 0
M  V30 5 N -1.5539 -1.8519 -1.1807 0
M  V30 6 C 0.6029 -0.7287 0.2353 0
M  V30 7 C 1.7417 0.1452 0.7637 0
M  V30 8 C 1.3121 1.5277 1.2653 0
M  V30 9 C 0.3578 1.4766 2.4483 0
M  V30 10 H -1.7841 -1.4388 -3.8271 0
M  V30 11 H -1.2395 0.8294 -2.9035 0
M  V30 12 H -1.2615 -2.3775 -0.373 0
M  V30 13 H -2.449 -2.0643 -1.6012 0
M  V30 14 H -0.1333 -0.9076 1.0266 0
M  V30 15 H 1.0237 -1.6968 -0.0623 0
M  V30 16 H 2.4838 0.2844 -0.0323 0
M  V30 17 H 2.2486 -0.3895 1.5762 0
M  V30 18 H 2.211 2.0786 1.5674 0
M  V30 19 H 0.8533 2.1018 0.4523 0
M  V30 20 H 0.1745 2.4876 2.8265 0
M  V30 21 H -0.6089 1.05 2.1656 0
M  V30 22 H 0.7754 0.8802 3.2655 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 1 10
M  V30 10 1 2 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>
447030

>  <DATABASE_ID>
DB02727

>  <SMILES>
CCCC\N=C(/N)NO

$$$$
DB03351
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -4.3655 0.9512 -0.5547 0
M  V30 2 C -4.5816 0.7394 -1.8424 0
M  V30 3 C -3.3232 0.3649 0.0094 0
M  V30 4 N -3.8059 0.004 -2.6259 0
M  V30 5 N -5.6734 1.3305 -2.4069 0
M  V30 6 N -3.1683 0.6282 1.3032 0
M  V30 7 C -2.4422 -0.4734 -0.681 0
M  V30 8 C -2.7379 -0.565 -2.0556 0
M  V30 9 C -2.1286 0.0921 1.9702 0
M  V30 10 C -1.384 -1.1154 0.0679 0
M  V30 11 N -1.9474 -1.2527 -2.9637 0
M  V30 12 C -1.1958 -0.7702 1.4192 0
M  V30 13 C -0.4871 -2.1412 -0.5779 0
M  V30 14 C -0.09 -1.289 2.3069 0
M  V30 15 N 1.2303 -1.076 1.7402 0
M  V30 16 C 1.8742 0.1442 1.5694 0
M  V30 17 C 3.0339 0.2461 0.7337 0
M  V30 18 C 1.3788 1.318 2.1531 0
M  V30 19 C 3.6723 1.4978 0.5489 0
M  V30 20 C 3.612 -0.8421 0.0402 0
M  V30 21 C 2.0091 2.5436 1.9617 0
M  V30 22 N 4.7691 1.6668 -0.2115 0
M  V30 23 C 3.1483 2.6174 1.1687 0
M  V30 24 C 4.7444 -0.6727 -0.7502 0
M  V30 25 C 5.283 0.5915 -0.8399 0
M  V30 26 H -5.8454 1.1806 -3.3845 0
M  V30 27 H -6.2579 1.8946 -1.8146 0
M  V30 28 H -2.0755 0.3952 3.0136 0
M  V30 29 H -2.3485 -1.2316 -3.8948 0
M  V30 30 H -0.953 -1.0832 -2.9154 0
M  V30 31 H -1.0608 -2.8154 -1.2205 0
M  V30 32 H -0.019 -2.8035 0.1555 0
M  V30 33 H 0.3031 -1.6503 -1.1531 0
M  V30 34 H -0.248 -2.3651 2.4501 0
M  V30 35 H -0.1378 -0.8539 3.3126 0
M  V30 36 H 1.7702 -1.9128 1.5693 0
M  V30 37 H 0.4995 1.3038 2.7881 0
M  V30 38 H 3.1816 -1.8359 0.099 0
M  V30 39 H 1.6135 3.4411 2.4299 0
M  V30 40 H 3.6374 3.5777 1.0227 0
M  V30 41 H 5.1896 -1.506 -1.2808 0
M  V30 42 H 6.1672 0.7852 -1.4401 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 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 7 8
M  V30 26 1 10 12
M  V30 27 2 21 23
M  V30 28 2 24 25
M  V30 29 1 5 26
M  V30 30 1 5 27
M  V30 31 1 9 28
M  V30 32 1 11 29
M  V30 33 1 11 30
M  V30 34 1 13 31
M  V30 35 1 13 32
M  V30 36 1 13 33
M  V30 37 1 14 34
M  V30 38 1 14 35
M  V30 39 1 15 36
M  V30 40 1 18 37
M  V30 41 1 20 38
M  V30 42 1 21 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>
446752

>  <DATABASE_ID>
DB03351

>  <SMILES>
CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12

$$$$
DB03376
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 1.9372 -2.7452 2.7452 0
M  V30 2 O 3.2767 -2.4014 2.3282 0
M  V30 3 O 1.6843 -3.2216 4.0871 0
M  V30 4 O 0.9308 -1.5045 2.4663 0
M  V30 5 N 1.39 -3.9604 1.767 0
M  V30 6 C 1.2691 -0.5186 1.4973 0
M  V30 7 C 1.3794 -3.9323 0.3665 0
M  V30 8 C 0.078 -0.3325 0.556 0 CFG=1
M  V30 9 O 1.6161 -2.9188 -0.28 0
M  V30 10 C 0.9807 -5.2808 -0.2695 0 CFG=1
M  V30 11 O -0.8744 0.5774 1.1452 0
M  V30 12 C 0.4784 0.2759 -0.7831 0 CFG=1
M  V30 13 N -0.4469 -5.5584 -0.0211 0
M  V30 14 C 1.2577 -5.2948 -1.7675 0
M  V30 15 C -1.425 1.4075 0.0871 0 CFG=2
M  V30 16 O 0.9195 -0.677 -1.7474 0
M  V30 17 C -0.8313 0.9011 -1.2317 0 CFG=2
M  V30 18 N -1.1117 2.7976 0.3706 0
M  V30 19 O -1.6618 -0.1293 -1.8012 0
M  V30 20 C -1.5504 3.8652 -0.3659 0
M  V30 21 C -0.369 3.2962 1.4081 0
M  V30 22 N -2.3246 3.8411 -1.462 0
M  V30 23 C -1.0108 4.9787 0.2563 0
M  V30 24 N -0.2647 4.6083 1.3569 0
M  V30 25 C -2.5431 5.0904 -1.9216 0
M  V30 26 C -1.3046 6.2266 -0.3188 0
M  V30 27 N -2.0841 6.2595 -1.4243 0
M  V30 28 N -0.8374 7.4171 0.1883 0
M  V30 29 H 1.2153 -4.8198 2.2786 0
M  V30 30 H 1.4894 0.4081 2.0374 0
M  V30 31 H 2.1615 -0.7987 0.9312 0
M  V30 32 H -0.4374 -1.2904 0.412 0
M  V30 33 H 1.5795 -6.0656 0.2071 0
M  V30 34 H 1.2465 1.0475 -0.6559 0
M  V30 35 H -0.6875 -5.4167 0.9587 0
M  V30 36 H -1.0264 -4.907 -0.5547 0
M  V30 37 H 0.6784 -4.5271 -2.2937 0
M  V30 38 H 2.3171 -5.0979 -1.9654 0
M  V30 39 H 1.0089 -6.2679 -2.2047 0
M  V30 40 H -2.5158 1.3088 0.1219 0
M  V30 41 H 1.4163 -1.3888 -1.2872 0
M  V30 42 H -0.693 1.6621 -2.0046 0
M  V30 43 H -1.0672 -0.616 -2.4097 0
M  V30 44 H 0.07 2.6668 2.1725 0
M  V30 45 H -3.1675 5.1682 -2.8074 0
M  V30 46 H -0.2657 7.4068 1.0206 0
M  V30 47 H -1.1023 8.2709 -0.2753 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 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 20 23
M  V30 23 2 21 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 15 17
M  V30 29 1 23 24
M  V30 30 1 26 27
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 10 33
M  V30 36 1 12 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 17 42
M  V30 45 1 19 43
M  V30 46 1 21 44
M  V30 47 1 25 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=(5 8 10 12 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
196672

>  <DATABASE_ID>
DB03376

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

$$$$
DB03332
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5173 0.8782 2.4765 0
M  V30 2 C 1.1382 1.2102 1.3589 0
M  V30 3 N 1.53 2.4112 0.7937 0
M  V30 4 C 0.315 0.2643 0.5054 0
M  V30 5 C 1.5011 2.508 -0.4928 0
M  V30 6 N -0.3792 -0.8189 1.0196 0
M  V30 7 C 0.3643 0.4541 -0.8407 0
M  V30 8 N 1.0212 1.5515 -1.3224 0
M  V30 9 N 1.9362 3.6245 -1.1089 0
M  V30 10 C -0.838 -1.0446 2.2968 0
M  V30 11 C -0.727 -1.9217 0.163 0 CFG=2
M  V30 12 N -0.2852 -0.4147 -1.7069 0
M  V30 13 O -0.7731 -0.3279 3.2783 0
M  V30 14 O -1.5123 -2.2466 2.3224 0
M  V30 15 C -1.1815 -1.4641 -1.2274 0
M  V30 16 C -1.7752 -2.6411 0.9704 0
M  V30 17 H 1.0446 1.6772 -2.3191 0
M  V30 18 H 2.2956 4.3656 -0.5185 0
M  V30 19 H 1.9518 3.7577 -2.106 0
M  V30 20 H 0.175 -2.5431 0.0772 0
M  V30 21 H -0.2853 -0.1905 -2.694 0
M  V30 22 H -2.1961 -1.0503 -1.1871 0
M  V30 23 H -1.1919 -2.3047 -1.9285 0
M  V30 24 H -2.7999 -2.3438 0.7225 0
M  V30 25 H -1.6913 -3.7281 0.8792 0
M  V30 END ATOM
M  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 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 7 8
M  V30 17 1 12 15
M  V30 18 1 14 16
M  V30 19 1 8 17
M  V30 20 1 9 18
M  V30 21 1 9 19
M  V30 22 1 11 20
M  V30 23 1 12 21
M  V30 24 1 15 22
M  V30 25 1 15 23
M  V30 26 1 16 24
M  V30 27 1 16 25
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>
6323220

>  <DATABASE_ID>
DB03332

>  <SMILES>
NC1=NC2=C(N3[C@@H](COC3=O)CN2)C(=O)N1

$$$$
DB03093
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.8567 3.8998 1.9086 0
M  V30 2 C 3.6587 3.359 1.6321 0
M  V30 3 N 2.7634 3.3624 2.6444 0
M  V30 4 N 3.4976 2.8845 0.3915 0
M  V30 5 C 1.5492 2.8364 2.4304 0
M  V30 6 C 2.2766 2.3641 0.1997 0
M  V30 7 N 0.6426 2.8372 3.4577 0
M  V30 8 C 1.2995 2.3268 1.1755 0
M  V30 9 N 1.8298 1.8053 -0.9681 0
M  V30 10 N 0.2318 1.7289 0.5715 0
M  V30 11 C 0.5918 1.421 -0.7205 0
M  V30 12 C -0.351 0.7513 -1.6645 0
M  V30 13 C -0.7674 -0.6286 -1.1972 0
M  V30 14 C -1.8553 -0.8121 -0.3232 0
M  V30 15 C -0.0248 -1.7463 -1.6285 0
M  V30 16 O -2.4886 0.3275 0.105 0
M  V30 17 C -2.1939 -2.102 0.0897 0
M  V30 18 C -0.3683 -3.0322 -1.2151 0
M  V30 19 C -3.7973 0.1582 0.6437 0
M  V30 20 C -1.4575 -3.2012 -0.361 0
M  V30 21 O 0.2691 -4.1894 -1.5652 0
M  V30 22 C 1.4268 -4.064 -2.3826 0
M  V30 23 H -0.2805 2.448 3.3854 0
M  V30 24 H 0.9588 3.2385 4.3308 0
M  V30 25 H -0.6652 1.5172 0.988 0
M  V30 26 H 0.1214 0.6736 -2.6521 0
M  V30 27 H -1.2348 1.3824 -1.8198 0
M  V30 28 H 0.8233 -1.5776 -2.2864 0
M  V30 29 H -3.0138 -2.2914 0.7746 0
M  V30 30 H -4.4386 -0.419 -0.0309 0
M  V30 31 H -4.241 1.1521 0.7564 0
M  V30 32 H -3.7515 -0.2994 1.6369 0
M  V30 33 H -1.7286 -4.2019 -0.0316 0
M  V30 34 H 1.1741 -3.6416 -3.3608 0
M  V30 35 H 1.8291 -5.0681 -2.5478 0
M  V30 36 H 2.2016 -3.4727 -1.8833 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 6 8
M  V30 23 1 10 11
M  V30 24 1 18 20
M  V30 25 1 7 23
M  V30 26 1 7 24
M  V30 27 1 10 25
M  V30 28 1 12 26
M  V30 29 1 12 27
M  V30 30 1 15 28
M  V30 31 1 17 29
M  V30 32 1 19 30
M  V30 33 1 19 31
M  V30 34 1 19 32
M  V30 35 1 20 33
M  V30 36 1 22 34
M  V30 37 1 22 35
M  V30 38 1 22 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
448973

>  <DATABASE_ID>
DB03093

>  <SMILES>
COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1

$$$$
DB02856
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 -1.508 -0.3014 -0.9046 0
M  V30 2 C -0.7164 0.2274 -0.1398 0
M  V30 3 O 0.5444 -0.2031 0.1083 0
M  V30 4 N -0.9541 1.3459 0.597 0
M  V30 5 C 0.912 -1.3821 -0.6171 0
M  V30 6 C -2.1992 2.0599 0.5434 0
M  V30 7 C 2.3356 -1.7445 -0.2413 0
M  V30 8 H -0.1876 1.6799 1.1636 0
M  V30 9 H 0.8524 -1.1879 -1.694 0
M  V30 10 H 0.239 -2.2053 -0.3519 0
M  V30 11 H -3.0339 1.3674 0.4059 0
M  V30 12 H -2.1633 2.7586 -0.2963 0
M  V30 13 H -2.324 2.6136 1.4769 0
M  V30 14 H 2.6627 -2.6426 -0.7725 0
M  V30 15 H 3.0187 -0.9229 -0.4811 0
M  V30 16 H 2.4166 -1.9216 0.8363 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 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 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
7752

>  <DATABASE_ID>
DB02856

>  <SMILES>
CCOC(=O)NC

$$$$
DB03074
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2177 -1.0292 1.4252 0
M  V30 2 C 1.283 -0.3255 1.0656 0
M  V30 3 N 0.9318 0.8581 1.709 0
M  V30 4 C 0.4611 -0.6884 -0.0814 0
M  V30 5 C -0.0733 1.5614 1.2771 0
M  V30 6 C -0.5775 0.1228 -0.4561 0
M  V30 7 C 0.4702 -1.7721 -0.9896 0
M  V30 8 N -0.8684 1.2519 0.2024 0
M  V30 9 N -0.412 2.708 1.9018 0
M  V30 10 N -1.2115 -0.3926 -1.5405 0
M  V30 11 C 1.3659 -2.8866 -1.0177 0
M  V30 12 C -0.5732 -1.5661 -1.8818 0
M  V30 13 N 2.0648 -3.8105 -1.0856 0
M  V30 14 H -1.6246 1.8752 -0.0425 0
M  V30 15 H 0.146 2.9799 2.7025 0
M  V30 16 H -1.1741 3.3057 1.629 0
M  V30 17 H -2.0093 0.005 -2.0192 0
M  V30 18 H -0.9145 -2.1517 -2.7263 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 3 11 13
M  V30 13 1 6 8
M  V30 14 1 10 12
M  V30 15 1 8 14
M  V30 16 1 9 15
M  V30 17 1 9 16
M  V30 18 1 10 17
M  V30 19 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446357

>  <DATABASE_ID>
DB03074

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

$$$$
DB03309
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.877 0.7985 -3.5172 0
M  V30 2 O -3.9378 0.3676 -2.6136 0
M  V30 3 O -2.1012 -0.2731 -4.1307 0
M  V30 4 O -3.1771 1.9433 -4.3635 0 CHG=-1
M  V30 5 C -1.7105 1.4673 -2.386 0
M  V30 6 C -1.3107 0.3627 -1.4405 0
M  V30 7 N -0.3158 0.9037 -0.4324 0 CHG=1
M  V30 8 C 0.0859 -0.0631 0.6414 0
M  V30 9 C 1.0178 -1.134 0.0688 0
M  V30 10 C 0.7732 0.734 1.755 0
M  V30 11 C 1.5535 -2.0491 1.1692 0
M  V30 12 C 1.303 -0.1858 2.8521 0
M  V30 13 C 2.2286 -1.2578 2.2852 0
M  V30 14 H -2.1821 2.3031 -1.8592 0
M  V30 15 H -0.8545 1.8448 -2.9541 0
M  V30 16 H -2.1558 -0.0215 -0.8609 0
M  V30 17 H -0.8157 -0.4636 -1.9571 0
M  V30 18 H 0.5108 1.2431 -0.9412 0
M  V30 19 H -0.7526 1.728 7.0E-4 0
M  V30 20 H -0.8351 -0.5146 1.0293 0
M  V30 21 H 1.8626 -0.6625 -0.4495 0
M  V30 22 H 0.4935 -1.7489 -0.6705 0
M  V30 23 H 1.6062 1.3181 1.3424 0
M  V30 24 H 0.0701 1.4519 2.1947 0
M  V30 25 H 2.2664 -2.7621 0.7401 0
M  V30 26 H 0.7269 -2.6367 1.5876 0
M  V30 27 H 1.8399 0.4058 3.6021 0
M  V30 28 H 0.4602 -0.6646 3.3657 0
M  V30 29 H 2.5377 -1.9392 3.0858 0
M  V30 30 H 3.1396 -0.7854 1.8976 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 13
M  V30 14 1 5 14
M  V30 15 1 5 15
M  V30 16 1 6 16
M  V30 17 1 6 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 10 24
M  V30 25 1 11 25
M  V30 26 1 11 26
M  V30 27 1 12 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3852474

>  <DATABASE_ID>
DB03309

>  <SMILES>
OS(=O)(=O)CCNC1CCCCC1

$$$$
DB02595
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.1851 5.9162 -2.5091 0
M  V30 2 O 3.6082 5.7231 -2.6735 0
M  V30 3 O 1.5823 7.2222 -2.4021 0
M  V30 4 O 1.77 5.0867 -1.177 0
M  V30 5 O 1.4251 5.134 -3.6944 0
M  V30 6 C 1.7986 3.6677 -1.2057 0 CFG=1
M  V30 7 C 3.0106 3.1324 -0.4365 0 CFG=2
M  V30 8 C 0.5007 3.1658 -0.5588 0 CFG=2
M  V30 9 O 4.236 3.4166 -1.1315 0
M  V30 10 C 2.9196 1.599 -0.2878 0 CFG=1
M  V30 11 O 0.4702 1.7323 -0.5837 0
M  V30 12 C -0.7436 3.7163 -1.2783 0
M  V30 13 N 4.0856 1.1166 0.4793 0
M  V30 14 C 1.5176 1.175 0.2231 0 CFG=1
M  V30 15 O -0.5789 3.6933 -2.6987 0
M  V30 16 C 4.0918 0.5863 1.7426 0
M  V30 17 O 1.4266 -0.2523 0.1435 0
M  V30 18 O 3.0835 0.3338 2.3964 0
M  V30 19 C 5.4734 0.2818 2.2581 0
M  V30 20 C 0.491 -0.8158 1.0503 0 CFG=2
M  V30 21 C 0.9085 -2.2566 1.3784 0 CFG=2
M  V30 22 C -0.8696 -0.9693 0.38 0
M  V30 23 N -0.3753 -3.0443 1.4021 0 CHG=1
M  V30 24 C 1.5946 -2.4139 2.7453 0
M  V30 25 C -1.5245 -2.1175 1.1265 0 CFG=2
M  V30 26 O 1.1819 -3.6687 3.3102 0
M  V30 27 C -2.5815 -2.8305 0.2781 0
M  V30 28 O -2.3441 -3.9523 -0.1687 0
M  V30 29 N -3.7591 -2.1573 0.0689 0
M  V30 30 C -4.8075 -2.7009 -0.7936 0
M  V30 31 C -5.5817 -3.8318 -0.1404 0
M  V30 32 S -6.9365 -4.3576 -1.1717 0
M  V30 33 O -7.5651 -5.5125 -0.5756 0
M  V30 34 O -7.6815 -3.1997 -1.6049 0
M  V30 35 O -6.0855 -4.9114 -2.4253 0
M  V30 36 H 0.4824 4.9702 -3.4492 0
M  V30 37 H 1.8755 3.2884 -2.2323 0
M  V30 38 H 3.0869 3.6165 0.5447 0
M  V30 39 H 0.4306 3.4946 0.487 0
M  V30 40 H 4.2427 4.3476 -1.4419 0
M  V30 41 H 3.0657 1.155 -1.2825 0
M  V30 42 H -1.6406 3.1421 -1.0242 0
M  V30 43 H -0.9102 4.7608 -0.9962 0
M  V30 44 H 4.9787 1.3083 0.0323 0
M  V30 45 H 1.3737 1.5194 1.2545 0
M  V30 46 H -0.7293 2.7678 -2.9795 0
M  V30 47 H 5.8116 -0.6709 1.8425 0
M  V30 48 H 5.4495 0.2146 3.3494 0
M  V30 49 H 6.1747 1.0717 1.9744 0
M  V30 50 H 0.3964 -0.223 1.9684 0
M  V30 51 H 1.5231 -2.7085 0.5915 0
M  V30 52 H -1.4604 -0.0496 0.4511 0
M  V30 53 H -0.7597 -1.1881 -0.6902 0
M  V30 54 H -0.4297 -3.5599 2.3003 0
M  V30 55 H -0.3704 -3.7865 0.68 0
M  V30 56 H 2.6831 -2.4076 2.6345 0
M  V30 57 H 1.3018 -1.6297 3.4498 0
M  V30 58 H -1.9335 -1.8145 2.0957 0
M  V30 59 H 1.7646 -3.833 4.0807 0
M  V30 60 H -3.919 -1.2346 0.4597 0
M  V30 61 H -4.3376 -3.0375 -1.7244 0
M  V30 62 H -5.4676 -1.8628 -1.0406 0
M  V30 63 H -6.0166 -3.507 0.8108 0
M  V30 64 H -4.9535 -4.7055 0.0571 0
M  V30 65 H -6.429 -5.8039 -2.6566 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 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 31 32
M  V30 32 2 32 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 11 14
M  V30 36 1 23 25
M  V30 37 1 5 36
M  V30 38 1 6 37
M  V30 39 1 7 38
M  V30 40 1 8 39
M  V30 41 1 9 40
M  V30 42 1 10 41
M  V30 43 1 12 42
M  V30 44 1 12 43
M  V30 45 1 13 44
M  V30 46 1 14 45
M  V30 47 1 15 46
M  V30 48 1 19 47
M  V30 49 1 19 48
M  V30 50 1 19 49
M  V30 51 1 20 50
M  V30 52 1 21 51
M  V30 53 1 22 52
M  V30 54 1 22 53
M  V30 55 1 23 54
M  V30 56 1 23 55
M  V30 57 1 24 56
M  V30 58 1 24 57
M  V30 59 1 25 58
M  V30 60 1 26 59
M  V30 61 1 29 60
M  V30 62 1 30 61
M  V30 63 1 30 62
M  V30 64 1 31 63
M  V30 65 1 31 64
M  V30 66 1 35 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 8 10 14 20 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287797

>  <DATABASE_ID>
DB02595

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

$$$$
DB03251
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 S -2.796 -1.1975 0.0 0
M  V30 2 C -2.3203 0.1033 -1.01 0
M  V30 3 C -4.3446 -1.2315 -0.7451 0
M  V30 4 N -3.2489 0.5251 -1.8471 0
M  V30 5 C -1.0027 0.7411 -0.9483 0
M  V30 6 C -4.3999 -0.2302 -1.7141 0
M  V30 7 C -5.4344 -2.0804 -0.491 0
M  V30 8 O -0.7005 1.7163 -1.6518 0
M  V30 9 C 0.0361 0.2299 0.0739 0 CFG=1
M  V30 10 C -5.5867 -0.0687 -2.4565 0
M  V30 11 C -6.6007 -1.9012 -1.2415 0
M  V30 12 N 1.3512 0.27 -0.5663 0
M  V30 13 C -0.0032 1.1269 1.3175 0
M  V30 14 C -6.6787 -0.9081 -2.2129 0
M  V30 15 C 1.8079 -0.7933 -1.3118 0
M  V30 16 C 0.8802 0.5916 2.446 0
M  V30 17 O 1.1808 -1.8428 -1.4093 0
M  V30 18 C 3.146 -0.5314 -1.9953 0
M  V30 19 C 0.8063 1.4863 3.6831 0
M  V30 20 C 2.9979 0.435 -3.1675 0
M  V30 21 C 3.7356 -1.7788 -2.6493 0
M  V30 22 N 1.665 0.9077 4.7091 0
M  V30 23 C 2.5311 -0.4494 -4.3159 0
M  V30 24 C 3.1692 -1.8136 -4.069 0
M  V30 25 C 1.7552 1.5099 5.8364 0
M  V30 26 N 1.1543 2.6434 6.2393 0
M  V30 27 N 2.5402 0.9922 6.7938 0
M  V30 28 H -5.3747 -2.857 0.2653 0
M  V30 29 H -0.1589 -0.8087 0.3493 0
M  V30 30 H -5.6414 0.7067 -3.2142 0
M  V30 31 H -7.457 -2.5487 -1.0634 0
M  V30 32 H 1.8106 1.1683 -0.6587 0
M  V30 33 H 0.3136 2.1452 1.0567 0
M  V30 34 H -1.0361 1.2066 1.6793 0
M  V30 35 H -7.5921 -0.7818 -2.7895 0
M  V30 36 H 0.5665 -0.4259 2.7106 0
M  V30 37 H 1.9222 0.5226 2.1109 0
M  V30 38 H 3.8313 -0.1333 -1.2377 0
M  V30 39 H -0.231 1.5388 4.0346 0
M  V30 40 H 1.1432 2.4968 3.4228 0
M  V30 41 H 2.2964 1.2544 -2.9847 0
M  V30 42 H 3.9731 0.873 -3.4128 0
M  V30 43 H 3.5201 -2.7035 -2.1047 0
M  V30 44 H 4.8269 -1.6805 -2.7036 0
M  V30 45 H 1.4388 -0.544 -4.2969 0
M  V30 46 H 2.808 -0.0353 -5.2901 0
M  V30 47 H 3.9655 -2.0155 -4.7934 0
M  V30 48 H 2.4225 -2.6079 -4.1762 0
M  V30 49 H 0.5301 3.1416 5.6237 0
M  V30 50 H 1.2157 2.9598 7.1932 0
M  V30 51 H 2.7833 1.4803 7.638 0
M  V30 52 H 3.0355 0.1407 6.5656 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 4 6
M  V30 28 1 11 14
M  V30 29 1 23 24
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 13 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 16 36
M  V30 39 1 16 37
M  V30 40 1 18 38
M  V30 41 1 19 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 21 43
M  V30 46 1 21 44
M  V30 47 1 23 45
M  V30 48 1 23 46
M  V30 49 1 24 47
M  V30 50 1 24 48
M  V30 51 1 26 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 27 52
M  V30 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>
5289320

>  <DATABASE_ID>
DB03251

>  <SMILES>
[H]N([H])C(=NCCC[C@H](N([H])C(=O)C1CCCC1)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H]

$$$$
DB03085
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.0522 0.6077 -0.3797 0
M  V30 2 C 1.0448 0.1666 0.1942 0
M  V30 3 O 0.7491 -0.0368 1.4256 0 CHG=-1
M  V30 4 C -0.1986 -0.1637 -0.6653 0
M  V30 5 O -1.1827 -0.3183 0.3818 0 CHG=1
M  V30 6 H -0.4851 0.6545 -1.3281 0
M  V30 7 H -0.0825 -1.1085 -1.1989 0
M  V30 8 H -0.6018 -0.6025 1.1866 0
M  V30 9 H -1.4016 0.5917 0.7052 0
M  V30 END ATOM
M  V30 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 5 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3698251

>  <DATABASE_ID>
DB03085

>  <SMILES>
OCC(O)=O

$$$$
DB03003
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.03 -3.4292 -0.2389 0
M  V30 2 O 4.1588 -2.8685 0.4639 0
M  V30 3 O 1.8691 -3.9614 0.4381 0
M  V30 4 O 3.5761 -4.6347 -1.1634 0
M  V30 5 C 2.521 -2.3355 -1.5398 0
M  V30 6 C 2.0267 -1.0221 -0.9589 0 CFG=2
M  V30 7 N 0.6754 -1.1202 -0.398 0
M  V30 8 C 1.9729 0.0368 -2.0736 0
M  V30 9 C 0.2249 -0.2359 0.5581 0
M  V30 10 O 1.9799 -0.249 -3.268 0
M  V30 11 N 1.8562 1.3284 -1.6124 0
M  V30 12 O 0.9228 0.6815 0.9805 0
M  V30 13 C -1.1962 -0.5056 1.0049 0
M  V30 14 C 1.6234 2.4448 -2.5066 0
M  V30 15 C -1.7107 0.5746 1.9556 0
M  V30 16 C 0.1361 2.5947 -2.7921 0
M  V30 17 C -3.1166 0.2795 2.4869 0 CFG=2
M  V30 18 O -0.792 2.1216 -2.1534 0
M  V30 19 O -0.1066 3.3994 -3.8483 0
M  V30 20 N -4.0858 0.1791 1.3703 0
M  V30 21 C -3.5609 1.3758 3.4641 0
M  V30 22 O -4.5166 2.1251 3.3253 0
M  V30 23 O -2.7999 1.4395 4.5736 0
M  V30 24 H 3.1648 -5.4696 -0.8511 0
M  V30 25 H 3.4029 -2.1794 -2.171 0
M  V30 26 H 1.7494 -2.8458 -2.1256 0
M  V30 27 H 2.7086 -0.6554 -0.1819 0
M  V30 28 H 0.0071 -1.7648 -0.8067 0
M  V30 29 H 1.6969 1.465 -0.6118 0
M  V30 30 H -1.2148 -1.4842 1.4985 0
M  V30 31 H -1.826 -0.5638 0.1099 0
M  V30 32 H 2.1577 2.2753 -3.446 0
M  V30 33 H 1.9872 3.3523 -2.0181 0
M  V30 34 H -1.0161 0.6697 2.8005 0
M  V30 35 H -1.6949 1.5496 1.4494 0
M  V30 36 H -3.133 -0.6725 3.0292 0
M  V30 37 H -1.0844 3.4087 -3.9181 0
M  V30 38 H -5.0216 0.0845 1.773 0
M  V30 39 H -4.1162 1.0849 0.8946 0
M  V30 40 H -3.197 2.166 5.0984 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 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 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 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 4 24
M  V30 24 1 5 25
M  V30 25 1 5 26
M  V30 26 1 6 27
M  V30 27 1 7 28
M  V30 28 1 11 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 14 32
M  V30 32 1 14 33
M  V30 33 1 15 34
M  V30 34 1 15 35
M  V30 35 1 17 36
M  V30 36 1 19 37
M  V30 37 1 20 38
M  V30 38 1 20 39
M  V30 39 1 23 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444104

>  <DATABASE_ID>
DB03003

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

$$$$
DB03333
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 3.1471 2.8984 -0.7447 0
M  V30 2 O 4.0206 2.9384 -1.8942 0
M  V30 3 O 2.0601 3.8322 -0.5642 0
M  V30 4 N 4.1417 3.0768 0.5954 0
M  V30 5 C 2.5384 1.2519 -0.5319 0
M  V30 6 C 3.1758 0.1853 -1.1705 0
M  V30 7 C 1.3962 1.0367 0.242 0
M  V30 8 C 2.6688 -1.1085 -1.0217 0
M  V30 9 C 0.8939 -0.2588 0.3837 0
M  V30 10 C 1.5162 -1.3315 -0.2611 0
M  V30 11 N 1.065 -2.6531 -0.1178 0
M  V30 12 C -0.2301 -3.0971 -0.0448 0
M  V30 13 S -0.5541 -4.7038 0.2478 0
M  V30 14 O -1.1829 -2.1604 -0.2794 0
M  V30 15 C -2.5996 -2.4286 -0.153 0
M  V30 16 C -3.3841 -1.1864 -0.5798 0
M  V30 17 C -3.2027 -0.0112 0.3432 0
M  V30 18 C -3.7011 0.0734 1.6307 0
M  V30 19 C -2.4985 1.189 -0.0054 0
M  V30 20 S -3.3066 1.5493 2.4002 0
M  V30 21 C -2.4801 2.1123 1.016 0
M  V30 22 H 3.7844 3.8204 1.1962 0
M  V30 23 H 5.1063 3.2185 0.2945 0
M  V30 24 H 4.0596 0.3509 -1.7826 0
M  V30 25 H 0.8945 1.8635 0.7398 0
M  V30 26 H 3.17 -1.9334 -1.5221 0
M  V30 27 H 0.0213 -0.4144 1.0135 0
M  V30 28 H 1.7661 -3.3838 -0.0945 0
M  V30 29 H -2.8255 -2.6967 0.8851 0
M  V30 30 H -2.8721 -3.2531 -0.8207 0
M  V30 31 H -3.0756 -0.8956 -1.5918 0
M  V30 32 H -4.4521 -1.4325 -0.6252 0
M  V30 33 H -4.2797 -0.6664 2.1673 0
M  V30 34 H -2.0217 1.3631 -0.9634 0
M  V30 35 H -2.0197 3.091 1.0145 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 9 10
M  V30 22 1 20 21
M  V30 23 1 4 22
M  V30 24 1 4 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 11 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 18 33
M  V30 35 1 19 34
M  V30 36 1 21 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
17754181

>  <DATABASE_ID>
DB03333

>  <SMILES>
NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1

$$$$
DB02800
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 0.3958 -1.188 -4.4409 0
M  V30 2 C -0.5173 -0.5212 -3.9676 0
M  V30 3 N -1.7463 -0.4003 -4.572 0
M  V30 4 C -0.3417 0.178 -2.6651 0
M  V30 5 C -2.0384 -0.9814 -5.8817 0 CFG=2
M  V30 6 C 0.5821 -0.3386 -1.7536 0
M  V30 7 C -1.0489 1.3356 -2.3336 0
M  V30 8 C -2.976 -0.0129 -6.5994 0
M  V30 9 C -2.7149 -2.3493 -5.7676 0
M  V30 10 C 0.7809 0.2837 -0.5143 0
M  V30 11 C -0.8394 1.9504 -1.0922 0
M  V30 12 O -3.7273 0.7902 -6.0634 0
M  V30 13 O -2.9464 -0.1363 -7.9406 0
M  V30 14 C -1.783 -3.4315 -5.2344 0
M  V30 15 C 0.0858 1.4461 -0.166 0
M  V30 16 C -2.4589 -4.769 -5.2906 0
M  V30 17 N 0.206 2.0782 1.0608 0
M  V30 18 O -2.4176 -5.5609 -6.2169 0
M  V30 19 O -3.1978 -5.027 -4.1953 0
M  V30 20 C 1.145 1.6539 2.1009 0
M  V30 21 C 0.8262 2.3215 3.4602 0 CFG=2
M  V30 22 N 1.976 2.2798 4.3898 0
M  V30 23 C -0.3947 1.6303 4.0481 0
M  V30 24 C 2.0189 1.1952 5.2637 0
M  V30 25 C 3.1478 3.0791 4.1154 0
M  V30 26 N -0.3831 0.7675 5.0163 0
M  V30 27 C 3.1209 0.6964 5.9367 0
M  V30 28 C 0.8713 0.4629 5.575 0
M  V30 29 O 2.7462 4.2903 3.5029 0
M  V30 30 O 4.3683 1.2132 5.7629 0
M  V30 31 N 3.1395 -0.3409 6.7861 0
M  V30 32 N 0.8249 -0.5847 6.4186 0
M  V30 33 C 1.9676 -0.9395 6.9928 0
M  V30 34 N 1.9395 -1.9971 7.8522 0
M  V30 35 H -2.4961 0.1158 -4.126 0
M  V30 36 H -1.106 -1.0433 -6.4547 0
M  V30 37 H 1.1498 -1.2342 -1.9991 0
M  V30 38 H -1.7491 1.792 -3.0268 0
M  V30 39 H -3.6012 -2.2783 -5.1223 0
M  V30 40 H -3.0892 -2.6549 -6.7538 0
M  V30 41 H 1.5044 -0.1623 0.1614 0
M  V30 42 H -1.4118 2.8445 -0.8545 0
M  V30 43 H -3.5883 0.5296 -8.2655 0
M  V30 44 H -0.8652 -3.4934 -5.8299 0
M  V30 45 H -1.48 -3.2371 -4.2001 0
M  V30 46 H -0.1233 3.0381 1.0968 0
M  V30 47 H -3.5766 -5.9145 -4.3677 0
M  V30 48 H 2.1579 1.9129 1.7732 0
M  V30 49 H 1.1065 0.5651 2.2301 0
M  V30 50 H 0.5233 3.3643 3.3037 0
M  V30 51 H -1.3647 1.8695 3.5798 0
M  V30 52 H 3.682 3.3617 5.0278 0
M  V30 53 H 3.8347 2.56 3.4395 0
M  V30 54 H 2.2722 4.7657 4.2058 0
M  V30 55 H 4.8758 0.6267 6.3541 0
M  V30 56 H 1.0508 -2.4433 8.0048 0
M  V30 57 H 2.79 -2.2842 8.3009 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 11 15
M  V30 35 1 26 28
M  V30 36 1 32 33
M  V30 37 1 3 35
M  V30 38 1 5 36
M  V30 39 1 6 37
M  V30 40 1 7 38
M  V30 41 1 9 39
M  V30 42 1 9 40
M  V30 43 1 10 41
M  V30 44 1 11 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 14 45
M  V30 48 1 17 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 23 51
M  V30 54 1 25 52
M  V30 55 1 25 53
M  V30 56 1 29 54
M  V30 57 1 30 55
M  V30 58 1 34 56
M  V30 59 1 34 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289464

>  <DATABASE_ID>
DB02800

>  <SMILES>
NC1=NC2=C(N(CO)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(=O)N1

$$$$
DB02599
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4334 0.398 -1.1943 0
M  V30 2 C -0.0421 -0.6564 -0.673 0
M  V30 3 C -2.3093 -0.7706 -2.2856 0
M  V30 4 C 0.9129 0.0528 0.2601 0
M  V30 5 C -1.6235 -0.9125 -3.6414 0
M  V30 6 C 0.5338 0.4996 1.5384 0
M  V30 7 C 2.2548 0.2202 -0.1421 0
M  V30 8 C -2.4139 -1.8345 -4.5591 0
M  V30 9 N -0.7713 0.3764 2.0255 0
M  V30 10 C 1.5071 1.029 2.395 0
M  V30 11 C 3.2116 0.803 0.6956 0
M  V30 12 C -1.0631 0.7829 3.2861 0
M  V30 13 C 1.0839 1.4278 3.7659 0
M  V30 14 C 2.8349 1.1789 1.9813 0
M  V30 15 N 4.5302 0.9055 0.291 0
M  V30 16 N -0.233 1.2737 4.1453 0
M  V30 17 N -2.3606 0.6286 3.6195 0
M  V30 18 O 1.9334 1.8863 4.5246 0
M  V30 19 H 0.4925 -0.9951 -1.5655 0
M  V30 20 H -0.4301 -1.5487 -0.1687 0
M  V30 21 H -3.3239 -0.3817 -2.4253 0
M  V30 22 H -2.4002 -1.7389 -1.7825 0
M  V30 23 H -1.5288 0.0674 -4.1244 0
M  V30 24 H -0.6136 -1.3206 -3.5273 0
M  V30 25 H 2.5639 -0.1203 -1.1287 0
M  V30 26 H -2.5039 -2.8357 -4.1256 0
M  V30 27 H -3.4212 -1.4437 -4.7354 0
M  V30 28 H -1.9115 -1.927 -5.527 0
M  V30 29 H -1.5096 0.2205 1.3545 0
M  V30 30 H 3.5671 1.5928 2.6704 0
M  V30 31 H 5.1949 1.4026 0.8708 0
M  V30 32 H 4.7846 0.7409 -0.6731 0
M  V30 33 H -3.0444 0.1836 3.0305 0
M  V30 34 H -2.6345 0.9127 4.5521 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 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 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 11 14
M  V30 19 1 13 16
M  V30 20 1 2 19
M  V30 21 1 2 20
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 5 23
M  V30 25 1 5 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 8 27
M  V30 29 1 8 28
M  V30 30 1 9 29
M  V30 31 1 14 30
M  V30 32 1 15 31
M  V30 33 1 15 32
M  V30 34 1 17 33
M  V30 35 1 17 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446623

>  <DATABASE_ID>
DB02599

>  <SMILES>
CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O

$$$$
DB02583
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0926 0.9433 1.2579 0
M  V30 2 C 3.2454 -0.0133 1.7567 0
M  V30 3 C 5.4891 0.7387 1.4371 0
M  V30 4 C 1.8734 0.1898 1.4978 0
M  V30 5 C 3.6559 -1.1313 2.487 0
M  V30 6 C 0.9413 -0.7478 1.9881 0
M  V30 7 C 1.4523 1.4215 0.7118 0
M  V30 8 C 2.7146 -2.0497 2.9571 0
M  V30 9 C 1.3565 -1.869 2.7065 0
M  V30 10 N 0.0064 1.5072 0.436 0
M  V30 11 O 0.5445 -2.8427 3.2188 0
M  V30 12 C -0.555 0.9395 -0.6967 0
M  V30 13 C -0.782 2.3339 1.344 0
M  V30 14 C -0.8272 -2.7943 2.845 0
M  V30 15 C 0.105 0.0298 -1.5215 0
M  V30 16 C -1.8557 1.2187 -1.1163 0
M  V30 17 N -0.3997 -0.5528 -2.6424 0
M  V30 18 C -2.4144 0.6202 -2.2774 0
M  V30 19 C -1.6399 -0.2586 -3.0235 0
M  V30 20 C -3.7029 0.8396 -2.7635 0
M  V30 21 N -2.0903 -0.8347 -4.1278 0
M  V30 22 N -4.1538 0.2816 -3.8898 0
M  V30 23 N -4.6004 1.6918 -2.1363 0
M  V30 24 C -3.3217 -0.5391 -4.5256 0
M  V30 25 N -3.7698 -1.125 -5.6731 0
M  V30 26 H 5.7556 0.7524 2.499 0
M  V30 27 H 6.0123 1.569 0.9528 0
M  V30 28 H 5.8185 -0.1879 0.9558 0
M  V30 29 H 4.6998 -1.3221 2.7114 0
M  V30 30 H -0.1131 -0.584 1.795 0
M  V30 31 H 2.0166 1.4782 -0.2277 0
M  V30 32 H 1.7562 2.3042 1.2908 0
M  V30 33 H 3.0453 -2.9182 3.5219 0
M  V30 34 H -1.6965 1.8164 1.655 0
M  V30 35 H -1.0461 3.285 0.8696 0
M  V30 36 H -0.2298 2.5648 2.262 0
M  V30 37 H -1.3173 -1.9103 3.2661 0
M  V30 38 H -1.3188 -3.6776 3.264 0
M  V30 39 H -0.9451 -2.8324 1.7567 0
M  V30 40 H 1.1174 -0.3001 -1.3047 0
M  V30 41 H -2.4645 1.9295 -0.5671 0
M  V30 42 H -5.4756 1.765 -2.6427 0
M  V30 43 H -4.6643 1.6559 -1.1302 0
M  V30 44 H -4.692 -0.8959 -5.9975 0
M  V30 45 H -3.1375 -1.7331 -6.164 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 8 9
M  V30 26 1 18 19
M  V30 27 2 22 24
M  V30 28 1 3 26
M  V30 29 1 3 27
M  V30 30 1 3 28
M  V30 31 1 5 29
M  V30 32 1 6 30
M  V30 33 1 7 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 13 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 16 41
M  V30 44 1 23 42
M  V30 45 1 23 43
M  V30 46 1 25 44
M  V30 47 1 25 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444617

>  <DATABASE_ID>
DB02583

>  <SMILES>
COC1=CC(CN(C)C2=CC3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

$$$$
DB02999
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 3.956 0.0 0.7902 0
M  V30 2 C 2.7838 -0.3035 0.9391 0
M  V30 3 O 1.7292 0.5764 0.8159 0
M  V30 4 N 2.3076 -1.5178 1.2819 0
M  V30 5 N 0.5663 -0.1833 1.0859 0
M  V30 6 C 0.9553 -1.4754 1.3515 0
M  V30 7 C -0.7194 0.339 0.6771 0
M  V30 8 O 0.2218 -2.4128 1.6194 0
M  V30 9 C -0.784 0.737 -0.7956 0 CFG=2
M  V30 10 N -2.1009 1.4658 -1.0828 0 CHG=1
M  V30 11 C -0.7429 -0.5377 -1.676 0
M  V30 12 O 0.3293 -1.1717 -1.7369 0
M  V30 13 O -1.8758 -0.6785 -2.248 0 CHG=-1
M  V30 14 H 2.8626 -2.3443 1.4012 0
M  V30 15 H -0.9081 1.2169 1.3055 0
M  V30 16 H -1.4821 -0.4132 0.9099 0
M  V30 17 H 0.0125 1.4314 -1.0801 0
M  V30 18 H -2.6902 1.6894 -0.2818 0
M  V30 19 H -1.9782 2.2407 -1.7372 0
M  V30 20 H -2.5948 0.7219 -1.6492 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 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 2 11 12
M  V30 12 1 11 13
M  V30 13 1 5 6
M  V30 14 1 4 14
M  V30 15 1 7 15
M  V30 16 1 7 16
M  V30 17 1 9 17
M  V30 18 1 10 18
M  V30 19 1 10 19
M  V30 20 1 10 20
M  V30 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>
6971145

>  <DATABASE_ID>
DB02999

>  <SMILES>
N[C@@H](CN1OC(=O)NC1=O)C(O)=O

$$$$
DB02766
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 -0.6336 -0.6336 2.0604 0
M  V30 2 C -0.0515 0.2994 1.5152 0
M  V30 3 O 1.2073 0.7181 1.7245 0
M  V30 4 N -0.6603 1.0791 0.5807 0
M  V30 5 C 1.9886 -0.0767 2.6314 0
M  V30 6 C -1.885 0.6694 -0.093 0 CFG=1
M  V30 7 C 2.4842 -1.3327 1.9591 0
M  V30 8 C -2.9671 0.4619 0.9741 0
M  V30 9 C -2.3771 1.7168 -1.1051 0
M  V30 10 C 2.3359 -2.579 2.5836 0
M  V30 11 C 3.1251 -1.2699 0.7129 0
M  V30 12 O -3.5002 1.3878 1.5856 0
M  V30 13 C -3.2823 -0.9411 1.3808 0
M  V30 14 C -1.4245 1.8934 -2.2625 0
M  V30 15 C 2.8042 -3.7398 1.9657 0
M  V30 16 C 3.591 -2.4319 0.0968 0
M  V30 17 N -3.1162 -0.9519 2.7943 0 CHG=1
M  V30 18 C -0.6231 3.0407 -2.35 0
M  V30 19 C -1.317 0.9116 -3.2575 0
M  V30 20 C 3.4288 -3.6661 0.7223 0
M  V30 21 N -3.0544 -1.0194 3.8802 0
M  V30 22 C 0.2764 3.1959 -3.4051 0
M  V30 23 C -0.416 1.0705 -4.3115 0
M  V30 24 C 0.3817 2.2102 -4.3833 0
M  V30 25 H -0.0578 1.7773 0.153 0
M  V30 26 H 1.4073 -0.2932 3.5362 0
M  V30 27 H 2.8497 0.5255 2.9415 0
M  V30 28 H -1.6889 -0.2858 -0.5932 0
M  V30 29 H -3.3587 1.4254 -1.5016 0
M  V30 30 H -2.5344 2.6828 -0.6068 0
M  V30 31 H 1.864 -2.6569 3.5606 0
M  V30 32 H 3.2735 -0.3123 0.2172 0
M  V30 33 H -2.6214 -1.6734 0.9133 0
M  V30 34 H -4.3168 -1.1723 1.1144 0
M  V30 35 H 2.6953 -4.7026 2.4594 0
M  V30 36 H 4.0929 -2.3738 -0.8661 0
M  V30 37 H -0.6957 3.8316 -1.6057 0
M  V30 38 H -1.937 0.0191 -3.2345 0
M  V30 39 H 3.8034 -4.5695 0.2469 0
M  V30 40 H 0.8908 4.0911 -3.4713 0
M  V30 41 H -0.3394 0.3098 -5.0852 0
M  V30 42 H 1.0784 2.336 -5.209 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 3 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 22 24
M  V30 24 1 16 20
M  V30 25 1 23 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 9 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 13 33
M  V30 35 1 13 34
M  V30 36 1 15 35
M  V30 37 1 16 36
M  V30 38 1 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 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>
21158904

>  <DATABASE_ID>
DB02766

>  <SMILES>
[O-]\C(OCC1=CC=CC=C1)=N/[C@H](CC1=CC=CC=C1)C(=[OH+])C[N+]#N

$$$$
DB02916
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.6246 1.137 -4.0654 0
M  V30 2 O -3.0051 1.2546 -4.4676 0
M  V30 3 O -0.9248 2.2073 -3.3979 0
M  V30 4 O -1.4526 -0.2133 -3.1926 0
M  V30 5 N -0.7575 0.8191 -5.4552 0
M  V30 6 C -2.0899 -0.2518 -1.9229 0
M  V30 7 C -1.5645 -1.4624 -1.1473 0 CFG=1
M  V30 8 O -0.1677 -1.241 -0.8286 0
M  V30 9 C -2.285 -1.6568 0.1838 0 CFG=1
M  V30 10 C -0.0422 -1.0809 0.6051 0 CFG=2
M  V30 11 O -2.1894 -3.024 0.621 0
M  V30 12 C -1.4533 -0.8116 1.1347 0 CFG=2
M  V30 13 N 0.8915 -0.0096 0.8838 0
M  V30 14 O -1.6682 -1.2051 2.4845 0
M  V30 15 C 1.6915 0.0685 1.991 0
M  V30 16 C 1.1329 1.1027 0.1213 0
M  V30 17 N 1.793 -0.8141 2.9979 0
M  V30 18 C 2.377 1.2643 1.852 0
M  V30 19 N 2.0162 1.9032 0.6821 0
M  V30 20 C 2.6777 -0.3868 3.9213 0
M  V30 21 C 3.2766 1.5985 2.8785 0
M  V30 22 N 3.4135 0.7464 3.9204 0
M  V30 23 N 4.0254 2.7531 2.8747 0
M  V30 24 H 0.1092 1.3569 -5.4391 0
M  V30 25 H -1.3353 1.0286 -6.2687 0
M  V30 26 H -1.8747 0.6752 -1.3803 0
M  V30 27 H -3.1711 -0.3361 -2.0766 0
M  V30 28 H -1.6071 -2.3603 -1.7735 0
M  V30 29 H -3.3449 -1.387 0.1767 0
M  V30 30 H 0.3812 -2.008 1.0093 0
M  V30 31 H -2.7004 -3.5743 -9.0E-4 0
M  V30 32 H -1.7178 0.2476 1.0369 0
M  V30 33 H -1.7085 -2.184 2.4771 0
M  V30 34 H 0.6443 1.2814 -0.8288 0
M  V30 35 H 2.8192 -1.0383 4.779 0
M  V30 36 H 3.9291 3.3962 2.1022 0
M  V30 37 H 4.6463 2.9224 3.6487 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 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 5 24
M  V30 27 1 5 25
M  V30 28 1 6 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 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>
97576

>  <DATABASE_ID>
DB02916

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

$$$$
DB03124
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 S -1.289 -4.598 -0.2416 0
M  V30 2 O -2.0251 -5.1158 -1.3725 0
M  V30 3 O 0.0404 -5.0614 0.0834 0
M  V30 4 N -1.2344 -2.9425 -0.4212 0
M  V30 5 C -2.3091 -4.7966 1.2003 0
M  V30 6 C -0.6536 -2.1147 0.6246 0
M  V30 7 C -1.7175 -5.0263 2.4476 0
M  V30 8 C -3.6994 -4.7591 1.0637 0
M  V30 9 C -0.2849 -0.7536 0.0857 0
M  V30 10 C -2.526 -5.1972 3.5813 0
M  V30 11 C -4.5034 -4.9299 2.1903 0
M  V30 12 C 0.7964 -0.6181 -0.7978 0
M  V30 13 C -1.0297 0.3825 0.4272 0
M  V30 14 C -3.921 -5.1456 3.4407 0
M  V30 15 C -1.8364 -5.4152 4.8763 0
M  V30 16 C 1.1405 0.6328 -1.3195 0
M  V30 17 C -0.6871 1.6336 -0.093 0
M  V30 18 O -4.7955 -5.2981 4.4817 0
M  V30 19 O -0.6339 -5.3933 5.0568 0
M  V30 20 O -2.6876 -5.6483 5.8959 0
M  V30 21 C 0.4058 1.7683 -0.9589 0
M  V30 22 C 0.7201 3.1259 -1.4857 0
M  V30 23 O -0.141 3.9988 -1.5133 0
M  V30 24 N 2.0114 3.3523 -1.8994 0
M  V30 25 C 2.4295 4.6426 -2.4562 0 CFG=2
M  V30 26 C 3.715 4.3404 -3.2342 0
M  V30 27 C 2.7006 5.6574 -1.3481 0
M  V30 28 O 4.5064 3.4724 -2.8497 0
M  V30 29 C 4.0119 5.1727 -4.4526 0
M  V30 30 C 2.5194 7.0573 -1.854 0
M  V30 31 O 2.4212 7.4106 -3.0165 0
M  V30 32 O 2.5168 7.9627 -0.8573 0
M  V30 33 H -1.9313 -2.5382 -1.0429 0
M  V30 34 H -1.378 -2.0004 1.4389 0
M  V30 35 H 0.2446 -2.5779 1.0476 0
M  V30 36 H -0.6327 -5.0759 2.5391 0
M  V30 37 H -4.1615 -4.6065 0.0903 0
M  V30 38 H -5.587 -4.9028 2.0963 0
M  V30 39 H 1.3691 -1.4965 -1.0943 0
M  V30 40 H -1.8836 0.3074 1.0975 0
M  V30 41 H 1.9649 0.6895 -2.0244 0
M  V30 42 H -1.2765 2.5076 0.1797 0
M  V30 43 H -4.2711 -5.4891 5.2886 0
M  V30 44 H -2.0835 -5.7832 6.6618 0
M  V30 45 H 2.7372 2.6512 -1.7844 0
M  V30 46 H 1.647 4.9658 -3.1517 0
M  V30 47 H 3.7177 5.5597 -0.9521 0
M  V30 48 H 1.9933 5.5181 -0.522 0
M  V30 49 H 3.0972 5.3363 -5.0276 0
M  V30 50 H 4.7227 4.6398 -5.0907 0
M  V30 51 H 4.4472 6.1273 -4.1505 0
M  V30 52 H 2.3846 8.8267 -1.3016 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 11 14
M  V30 33 1 17 21
M  V30 34 1 4 33
M  V30 35 1 6 34
M  V30 36 1 6 35
M  V30 37 1 7 36
M  V30 38 1 8 37
M  V30 39 1 11 38
M  V30 40 1 12 39
M  V30 41 1 13 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 24 45
M  V30 47 1 25 46
M  V30 48 1 27 47
M  V30 49 1 27 48
M  V30 50 1 29 49
M  V30 51 1 29 50
M  V30 52 1 29 51
M  V30 53 1 32 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5287429

>  <DATABASE_ID>
DB03124

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

$$$$
DB03274
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 -2.4607 0.0793 -1.9046 0
M  V30 2 C -1.68 -0.8429 -1.6813 0
M  V30 3 N -0.4707 -0.6999 -1.0111 0
M  V30 4 N -1.9868 -2.1151 -2.0893 0
M  V30 5 C 0.3434 -1.7857 -0.7517 0
M  V30 6 C -0.1207 0.6419 -0.5548 0 CFG=2
M  V30 7 C -1.2322 -3.2305 -1.8772 0
M  V30 8 C 0.026 -3.0201 -1.147 0
M  V30 9 O 1.2998 0.762 -0.3402 0
M  V30 10 C -0.7894 1.008 0.764 0
M  V30 11 O -1.5653 -4.347 -2.2551 0
M  V30 12 C 1.5139 1.5758 0.8301 0 CFG=1
M  V30 13 C 0.1421 2.0708 1.2907 0 CFG=1
M  V30 14 C 2.2064 0.7118 1.875 0
M  V30 15 O -0.1908 3.3065 0.6572 0
M  V30 16 H -2.8573 -2.2335 -2.5826 0
M  V30 17 H 1.2687 -1.602 -0.214 0
M  V30 18 H -0.3905 1.3667 -1.3335 0
M  V30 19 H 0.6507 -3.8826 -0.9601 0
M  V30 20 H -1.8188 1.3491 0.618 0
M  V30 21 H -0.8015 0.1484 1.4447 0
M  V30 22 H 2.1691 2.4056 0.5441 0
M  V30 23 H 0.0619 2.2171 2.3717 0
M  V30 24 H 3.1579 0.3348 1.4849 0
M  V30 25 H 1.6049 -0.1666 2.1318 0
M  V30 26 H 2.4046 1.2803 2.7885 0
M  V30 27 H 0.4389 3.9821 0.9641 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 16 1 12 13
M  V30 17 1 4 16
M  V30 18 1 5 17
M  V30 19 1 6 18
M  V30 20 1 8 19
M  V30 21 1 10 20
M  V30 22 1 10 21
M  V30 23 1 12 22
M  V30 24 1 13 23
M  V30 25 1 14 24
M  V30 26 1 14 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444320

>  <DATABASE_ID>
DB03274

>  <SMILES>
[H]N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](C)O2)C1=O

$$$$
DB03304
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.4673 2.1043 1.5584 0
M  V30 2 C -0.855 1.0529 1.0619 0
M  V30 3 N -2.1637 0.595 1.2093 0
M  V30 4 C 0.0416 0.1827 0.2982 0
M  V30 5 C -2.5121 -0.5497 0.7018 0
M  V30 6 C -0.4319 -1.0079 -0.1855 0
M  V30 7 C 1.4099 0.2727 -0.1031 0
M  V30 8 N -1.6981 -1.4021 0.0019 0
M  V30 9 N -3.7786 -0.9929 0.8473 0
M  V30 10 N 0.5476 -1.6714 -0.8469 0
M  V30 11 C 1.6881 -0.9031 -0.7967 0
M  V30 12 C 2.3531 1.3949 0.1674 0
M  V30 13 N 2.5542 2.1249 -1.0774 0
M  V30 14 H -2.076 -2.2719 -0.3424 0
M  V30 15 H -4.1337 -1.8442 0.4463 0
M  V30 16 H -4.4197 -0.3949 1.3546 0
M  V30 17 H 0.4645 -2.57 -1.3017 0
M  V30 18 H 2.5995 -1.2461 -1.268 0
M  V30 19 H 1.9702 2.0725 0.9345 0
M  V30 20 H 3.3106 1.0017 0.527 0
M  V30 21 H 2.981 1.5042 -1.7602 0
M  V30 22 H 3.214 2.8806 -0.9112 0
M  V30 END ATOM
M  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 6 8
M  V30 14 1 10 11
M  V30 15 1 8 14
M  V30 16 1 9 15
M  V30 17 1 9 16
M  V30 18 1 10 17
M  V30 19 1 11 18
M  V30 20 1 12 19
M  V30 21 1 12 20
M  V30 22 1 13 21
M  V30 23 1 13 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
171

>  <DATABASE_ID>
DB03304

>  <SMILES>
NCC1=CNC2=C1C(=O)NC(N)=N2

$$$$
DB03139
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.0232 -0.1591 3.1073 0
M  V30 2 C 4.4944 -1.2493 1.754 0 CFG=2
M  V30 3 C 6.4328 -1.212 3.5244 0
M  V30 4 C 5.811 -1.7302 1.1253 0 CFG=2
M  V30 5 C 3.5251 -0.5904 0.7673 0
M  V30 6 C 6.9038 -1.8525 2.2161 0 CFG=1
M  V30 7 N 6.4056 -0.8315 0.1562 0
M  V30 8 C 2.1568 -0.2719 1.3826 0
M  V30 9 N 8.0336 -1.1539 1.6394 0
M  V30 10 C 7.7142 -0.5338 0.4542 0
M  V30 11 C 1.1871 0.2609 0.326 0
M  V30 12 O 8.466 0.1421 -0.221 0
M  V30 13 C -0.1625 0.6236 0.9409 0
M  V30 14 C -1.1533 1.1177 -0.0961 0
M  V30 15 O -0.9323 1.1213 -1.3015 0
M  V30 16 N -2.3393 1.5475 0.4613 0
M  V30 17 C -3.4289 2.0485 -0.35 0
M  V30 18 C -4.3216 0.9136 -0.846 0
M  V30 19 C -5.4748 1.4439 -1.6982 0
M  V30 20 C -6.3774 0.3079 -2.1809 0
M  V30 21 C -7.5195 0.8342 -3.0479 0
M  V30 22 C -8.4195 -0.2769 -3.5164 0
M  V30 23 O -8.3591 -1.4578 -3.2218 0
M  V30 24 O -9.3817 0.1738 -4.3456 0
M  V30 25 H 4.0008 -2.1101 2.222 0
M  V30 26 H 7.2154 -0.6379 4.029 0
M  V30 27 H 6.0742 -1.9851 4.2118 0
M  V30 28 H 5.6603 -2.685 0.6083 0
M  V30 29 H 3.3771 -1.2729 -0.0796 0
M  V30 30 H 3.9559 0.3309 0.3553 0
M  V30 31 H 7.2098 -2.8908 2.3819 0
M  V30 32 H 5.9899 -0.5008 -0.7047 0
M  V30 33 H 2.2647 0.4724 2.1796 0
M  V30 34 H 1.7374 -1.1774 1.8376 0
M  V30 35 H 8.9634 -1.0706 2.0284 0
M  V30 36 H 1.047 -0.4941 -0.4574 0
M  V30 37 H 1.6172 1.145 -0.1608 0
M  V30 38 H -0.5996 -0.252 1.4353 0
M  V30 39 H -0.0313 1.4074 1.6964 0
M  V30 40 H -2.4601 1.506 1.4649 0
M  V30 41 H -3.0173 2.6117 -1.1949 0
M  V30 42 H -4.0019 2.7419 0.2746 0
M  V30 43 H -4.7182 0.3581 0.013 0
M  V30 44 H -3.7271 0.2015 -1.4317 0
M  V30 45 H -5.0725 1.9867 -2.5621 0
M  V30 46 H -6.0661 2.159 -1.1133 0
M  V30 47 H -6.7866 -0.2304 -1.3168 0
M  V30 48 H -5.786 -0.4183 -2.7526 0
M  V30 49 H -8.1255 1.546 -2.4767 0
M  V30 50 H -7.1107 1.3397 -3.9298 0
M  V30 51 H -9.8917 -0.6308 -4.5764 0
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 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 4 6
M  V30 25 1 9 10
M  V30 26 1 2 25
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 5 30
M  V30 32 1 6 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 11 36
M  V30 38 1 11 37
M  V30 39 1 13 38
M  V30 40 1 13 39
M  V30 41 1 16 40
M  V30 42 1 17 41
M  V30 43 1 17 42
M  V30 44 1 18 43
M  V30 45 1 18 44
M  V30 46 1 19 45
M  V30 47 1 19 46
M  V30 48 1 20 47
M  V30 49 1 20 48
M  V30 50 1 21 49
M  V30 51 1 21 50
M  V30 52 1 24 51
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>
446905

>  <DATABASE_ID>
DB03139

>  <SMILES>
[H][C@@]1(CCCCC(=O)NCCCCCC(O)=O)SC[C@]2([H])NC(=O)N[C@]12[H]

$$$$
DB03353
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 1.2032 -2.8093 -0.1603 0
M  V30 2 C 0.9654 -1.0069 -0.2635 0 CFG=2
M  V30 3 C 2.3336 -2.6687 1.2425 0
M  V30 4 C 0.97 -0.5289 1.195 0 CFG=2
M  V30 5 C -0.2665 -0.6508 -1.0988 0
M  V30 6 C 1.8831 -1.4524 2.0495 0 CFG=1
M  V30 7 N -0.3994 -0.5809 1.8207 0
M  V30 8 C -0.4596 0.8639 -1.2344 0
M  V30 9 N 0.9804 -1.8142 3.1203 0
M  V30 10 C -0.2431 -1.3203 2.8738 0
M  V30 11 C -1.6502 1.1896 -2.1424 0
M  V30 12 N -1.2036 -1.6376 3.7428 0
M  V30 13 C -1.9118 2.6913 -2.2503 0
M  V30 14 C -0.8824 3.4123 -3.0794 0
M  V30 15 O 0.0143 2.9266 -3.746 0
M  V30 16 O -1.0553 4.7489 -3.0399 0
M  V30 17 H 1.8591 -0.6128 -0.763 0
M  V30 18 H 2.3465 -3.5928 1.8278 0
M  V30 19 H 3.3386 -2.5012 0.8418 0
M  V30 20 H 1.3151 0.5108 1.2513 0
M  V30 21 H -1.1726 -1.0957 -0.6683 0
M  V30 22 H -0.1558 -1.0795 -2.1036 0
M  V30 23 H 2.743 -0.9116 2.458 0
M  V30 24 H 0.4554 1.3105 -1.6392 0
M  V30 25 H -0.6268 1.3113 -0.2482 0
M  V30 26 H 1.1585 -2.576 3.7539 0
M  V30 27 H -2.5488 0.7112 -1.7335 0
M  V30 28 H -1.4852 0.762 -3.1387 0
M  V30 29 H -2.1322 -1.2772 3.5717 0
M  V30 30 H -1.023 -2.1338 4.5985 0
M  V30 31 H -2.8838 2.848 -2.7316 0
M  V30 32 H -1.9407 3.14 -1.2513 0
M  V30 33 H -0.3451 5.0956 -3.6191 0
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 2 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 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 8 24
M  V30 26 1 8 25
M  V30 27 1 9 26
M  V30 28 1 11 27
M  V30 29 1 11 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 13 31
M  V30 33 1 13 32
M  V30 34 1 16 33
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>
128878

>  <DATABASE_ID>
DB03353

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

$$$$
DB03132
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 -0.8462 -1.5235 1.6929 0
M  V30 2 O 0.5667 -1.2559 1.4524 0
M  V30 3 O -1.2284 -1.8322 3.0568 0
M  V30 4 O -1.6794 -0.5163 1.0198 0 CHG=-1
M  V30 5 C -1.1621 -3.0195 0.7714 0
M  V30 6 C -0.7674 -2.8807 -0.7022 0
M  V30 7 C -1.7547 -2.0328 -1.5115 0
M  V30 8 S -0.9594 -0.9363 -2.7194 0
M  V30 9 C -0.1006 0.2667 -1.7951 0
M  V30 10 S 1.2156 1.15 -2.4637 0
M  V30 11 N -0.3595 0.6828 -0.5797 0 CHG=1
M  V30 12 C 1.4337 2.0557 -1.0139 0
M  V30 13 C 0.4841 1.6494 -0.0871 0
M  V30 14 C 2.3725 3.0509 -0.707 0
M  V30 15 C 0.445 2.2159 1.1954 0
M  V30 16 C 2.327 3.6174 0.5725 0
M  V30 17 C 1.3817 3.2054 1.5116 0
M  V30 18 H -2.2215 -3.2699 0.8836 0
M  V30 19 H -0.5661 -3.807 1.2446 0
M  V30 20 H -0.7437 -3.8863 -1.1414 0
M  V30 21 H 0.2561 -2.4967 -0.773 0
M  V30 22 H -2.3841 -2.7169 -2.0935 0
M  V30 23 H -2.4588 -1.4574 -0.9105 0
M  V30 24 H -1.1179 0.2409 -0.0406 0
M  V30 25 H 3.1193 3.368 -1.4294 0
M  V30 26 H -0.2761 1.8795 1.9371 0
M  V30 27 H 3.051 4.3848 0.8441 0
M  V30 28 H 1.3784 3.6473 2.5071 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 2 12 13
M  V30 18 1 16 17
M  V30 19 1 5 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 11 24
M  V30 26 1 14 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
73555170

>  <DATABASE_ID>
DB03132

>  <SMILES>
OS(=O)(=O)CCCSC1=NC2=C(S1)C=CC=C2

$$$$
DB02607
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 -1.7053 3.0875 0
M  V30 2 O 0.4063 -0.3875 3.656 0
M  V30 3 O -0.974 -2.5045 4.0789 0
M  V30 4 O -0.9547 -1.5572 1.8118 0
M  V30 5 C 1.2559 -2.852 2.6414 0
M  V30 6 C 2.3965 -2.2539 1.8953 0
M  V30 7 O 3.5224 -2.739 1.9031 0
M  V30 8 O 2.0483 -1.152 1.1792 0
M  V30 9 C 3.1457 -0.5386 0.4827 0
M  V30 10 C 2.718 0.78 -0.1699 0 CFG=1
M  V30 11 O 1.822 0.494 -1.2705 0
M  V30 12 C 1.9888 1.7409 0.7721 0 CFG=1
M  V30 13 C 0.5898 1.2155 -1.0467 0 CFG=2
M  V30 14 O 2.2831 3.1067 0.4161 0
M  V30 15 C 0.5236 1.499 0.4525 0 CFG=2
M  V30 16 N -0.5195 0.4204 -1.5294 0
M  V30 17 O -0.281 2.6222 0.7993 0
M  V30 18 C -1.6538 0.9142 -2.1133 0
M  V30 19 C -0.6479 -0.9418 -1.4664 0
M  V30 20 N -1.9541 2.1959 -2.3796 0
M  V30 21 C -2.4365 -0.2 -2.3695 0
M  V30 22 N -1.799 -1.3536 -1.9572 0
M  V30 23 C -3.1708 2.2942 -2.9517 0
M  V30 24 C -3.6845 0.0307 -2.9728 0
M  V30 25 N -4.0383 1.3048 -3.2585 0
M  V30 26 N -4.5659 -0.9787 -3.2853 0
M  V30 27 H -1.6249 -1.9317 4.5267 0
M  V30 28 H -1.643 -0.8688 1.894 0
M  V30 29 H 0.8446 -3.6734 2.0471 0
M  V30 30 H 1.6675 -3.2755 3.5644 0
M  V30 31 H 3.4953 -1.2331 -0.2901 0
M  V30 32 H 3.956 -0.3355 1.1931 0
M  V30 33 H 3.604 1.2554 -0.6061 0
M  V30 34 H 2.2294 1.6194 1.8322 0
M  V30 35 H 0.6274 2.138 -1.6386 0
M  V30 36 H 3.188 3.3006 0.7232 0
M  V30 37 H 0.1504 0.632 1.0005 0
M  V30 38 H 0.2719 3.4095 0.612 0
M  V30 39 H 0.1209 -1.5804 -1.0501 0
M  V30 40 H -3.4981 3.3002 -3.1992 0
M  V30 41 H -4.3041 -1.9345 -3.0921 0
M  V30 42 H -5.4348 -0.7329 -3.7306 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 13 15
M  V30 27 1 21 22
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 5 30
M  V30 33 1 9 31
M  V30 34 1 9 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 15 37
M  V30 40 1 17 38
M  V30 41 1 19 39
M  V30 42 1 23 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=(4 10 12 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448505

>  <DATABASE_ID>
DB02607

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

$$$$
DB02993
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.3735 -1.1862 -1.4236 0
M  V30 2 C -1.5038 -0.4013 -1.0592 0
M  V30 3 N -1.4345 0.8925 -1.5513 0
M  V30 4 C -0.4628 -0.6849 -0.1055 0
M  V30 5 C -0.4826 1.8192 -1.1811 0
M  V30 6 N -0.1825 -1.8251 0.6016 0
M  V30 7 C 0.431 0.3216 0.1843 0
M  V30 8 N 0.4646 1.5776 -0.3202 0
M  V30 9 N -0.5698 3.0338 -1.765 0
M  V30 10 C 0.8787 -1.473 1.3026 0
M  V30 11 O 1.3079 -0.1865 1.1017 0
M  V30 12 C 1.6579 -2.2753 2.2662 0
M  V30 13 H -2.1449 1.1328 -2.2218 0
M  V30 14 H -1.2739 3.2924 -2.4382 0
M  V30 15 H 0.121 3.7285 -1.5057 0
M  V30 16 H 1.2398 -3.2821 2.3576 0
M  V30 17 H 2.6975 -2.3642 1.9379 0
M  V30 18 H 1.643 -1.8068 3.2547 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 7 8
M  V30 13 1 10 11
M  V30 14 1 3 13
M  V30 15 1 9 14
M  V30 16 1 9 15
M  V30 17 1 12 16
M  V30 18 1 12 17
M  V30 19 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446312

>  <DATABASE_ID>
DB02993

>  <SMILES>
CC1=NC2=C(O1)N=C(N)NC2=O

$$$$
DB02568
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 -2.9314 -1.8214 -3.2487 0
M  V30 2 C -2.3364 -1.6311 -2.1948 0
M  V30 3 N -2.0893 -2.6218 -1.2625 0
M  V30 4 C -1.829 -0.3419 -1.8164 0
M  V30 5 C -1.4469 -2.3212 -0.1735 0
M  V30 6 N -1.8938 0.8275 -2.518 0
M  V30 7 C -1.1732 -0.0877 -0.6452 0
M  V30 8 N -0.9678 -1.0966 0.2126 0
M  V30 9 N -1.1998 -3.298 0.7281 0
M  V30 10 C -1.2873 1.8207 -1.7833 0
M  V30 11 C -0.8186 1.2817 -0.5893 0
M  V30 12 C -0.1393 2.0438 0.5028 0
M  V30 13 C 1.1634 1.3616 0.8196 0
M  V30 14 C 2.1625 1.1941 -0.1368 0
M  V30 15 C 1.4435 0.9151 2.1169 0
M  V30 16 N 3.3609 0.6157 0.1081 0
M  V30 17 C 2.6684 0.3156 2.3961 0
M  V30 18 C 3.5858 0.189 1.3675 0
M  V30 19 H -2.3275 0.9298 -3.4282 0
M  V30 20 H -0.443 -1.0038 1.0682 0
M  V30 21 H -1.5222 -4.2296 0.4979 0
M  V30 22 H -0.6146 -3.1798 1.5381 0
M  V30 23 H -1.2484 2.8314 -2.1696 0
M  V30 24 H -0.7944 2.0736 1.3815 0
M  V30 25 H 0.057 3.0809 0.2065 0
M  V30 26 H 2.0249 1.5291 -1.1622 0
M  V30 27 H 0.7167 1.0409 2.916 0
M  V30 28 H 2.9077 -0.0342 3.394 0
M  V30 29 H 4.5569 -0.2677 1.5344 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 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 7 8
M  V30 19 2 10 11
M  V30 20 1 17 18
M  V30 21 1 6 19
M  V30 22 1 8 20
M  V30 23 1 9 21
M  V30 24 1 9 22
M  V30 25 1 10 23
M  V30 26 1 12 24
M  V30 27 1 12 25
M  V30 28 1 14 26
M  V30 29 1 15 27
M  V30 30 1 17 28
M  V30 31 1 18 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
60817

>  <DATABASE_ID>
DB02568

>  <SMILES>
NC1=NC(=O)C2=C(N1)C(CC1=CN=CC=C1)=CN2

$$$$
DB02899
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.3168 -2.1402 2.2989 0
M  V30 2 C -0.389 -0.7784 1.3085 0
M  V30 3 C 0.7888 -3.2695 0.9654 0
M  V30 4 C 0.7011 0.0458 0.6279 0
M  V30 5 C 0.1369 1.283 -0.0787 0 CFG=2
M  V30 6 N -0.6027 0.941 -1.2857 0
M  V30 7 C 1.2908 2.1907 -0.4939 0
M  V30 8 C -1.9412 0.8017 -1.3251 0
M  V30 9 O 1.8644 2.1808 -1.5732 0
M  V30 10 O 1.685 3.0285 0.4849 0
M  V30 11 O -2.7308 0.8803 -0.4043 0
M  V30 12 O -2.3381 0.5432 -2.5751 0
M  V30 13 H -0.9613 -0.1446 1.9941 0
M  V30 14 H -1.0921 -1.1994 0.584 0
M  V30 15 H 1.1497 -4.2045 1.4023 0
M  V30 16 H 1.5926 -2.8424 0.3615 0
M  V30 17 H -0.0722 -3.4949 0.3311 0
M  V30 18 H 1.2485 -0.5685 -0.0977 0
M  V30 19 H 1.4322 0.3695 1.3807 0
M  V30 20 H -0.5259 1.8517 0.5843 0
M  V30 21 H -0.1121 0.8797 -2.1713 0
M  V30 22 H 2.4257 3.536 0.0906 0
M  V30 23 H -3.311 0.466 -2.4928 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 2 13
M  V30 13 1 2 14
M  V30 14 1 3 15
M  V30 15 1 3 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 10 22
M  V30 22 1 12 23
M  V30 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>
17753927

>  <DATABASE_ID>
DB02899

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

$$$$
DB02592
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 -2.7487 -1.5353 -0.727 0
M  V30 2 O -2.3226 -2.9155 -0.3619 0
M  V30 3 O -2.4043 -1.1983 -2.2564 0
M  V30 4 O -4.3422 -1.3803 -0.7508 0
M  V30 5 C -2.1422 -0.1647 0.2245 0
M  V30 6 C -0.6344 -0.1818 0.5268 0 CFG=2
M  V30 7 C -0.2587 0.9791 1.4597 0 CFG=1
M  V30 8 C 0.2075 -0.1273 -0.7613 0
M  V30 9 O -0.9604 0.8532 2.6991 0
M  V30 10 C 1.2492 1.0197 1.7514 0 CFG=2
M  V30 11 C 1.7176 -0.039 -0.487 0 CFG=1
M  V30 12 O 1.5112 2.1686 2.5687 0
M  V30 13 C 2.0581 1.1106 0.4624 0
M  V30 14 O 2.1262 -1.2532 0.157 0
M  V30 15 C 2.469 0.1035 -1.8183 0
M  V30 16 O 3.1152 -0.7827 -2.3585 0
M  V30 17 O 2.3305 1.3044 -2.4096 0
M  V30 18 H -2.5633 -1.9553 -2.8498 0
M  V30 19 H -4.7985 -2.1791 -1.0725 0
M  V30 20 H -2.4161 0.7707 -0.2773 0
M  V30 21 H -2.6937 -0.1794 1.1719 0
M  V30 22 H -0.4246 -1.1283 1.0432 0
M  V30 23 H -0.5739 1.9349 1.0216 0
M  V30 24 H 0.0134 -1.0301 -1.3526 0
M  V30 25 H -0.1138 0.7276 -1.3705 0
M  V30 26 H -0.5466 1.5128 3.2913 0
M  V30 27 H 1.5375 0.1422 2.3426 0
M  V30 28 H 2.4507 2.126 2.8226 0
M  V30 29 H 1.8784 2.0848 -0.0107 0
M  V30 30 H 3.1271 1.0969 0.7129 0
M  V30 31 H 2.2353 -1.9271 -0.5434 0
M  V30 32 H 2.8456 1.228 -3.241 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 11 13
M  V30 18 1 3 18
M  V30 19 1 4 19
M  V30 20 1 5 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 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 12 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 17 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445131

>  <DATABASE_ID>
DB02592

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

$$$$
DB03347
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.3943 0.0788 1.0255 0
M  V30 2 O 0.5106 -0.1645 2.497 0
M  V30 3 O 0.3888 1.6296 0.5914 0
M  V30 4 O -0.9491 -0.5096 0.3558 0
M  V30 5 O 1.5665 -0.5712 0.1326 0
M  V30 6 C 0.41 1.9452 -0.7889 0
M  V30 7 C -2.1675 -0.1823 1.002 0
M  V30 8 C 1.8493 -1.9397 0.3644 0
M  V30 9 C 0.1485 3.4289 -0.9491 0
M  V30 10 C -3.3167 -0.6754 0.1478 0
M  V30 11 C 2.8843 -2.3984 -0.6416 0
M  V30 12 H -0.3571 1.3732 -1.3195 0
M  V30 13 H 1.391 1.6926 -1.2026 0
M  V30 14 H -2.2363 0.9022 1.1346 0
M  V30 15 H -2.195 -0.6629 1.985 0
M  V30 16 H 0.9332 -2.5292 0.2568 0
M  V30 17 H 2.2333 -2.0627 1.382 0
M  V30 18 H 0.9034 4.0141 -0.4134 0
M  V30 19 H -0.8239 3.6968 -0.5225 0
M  V30 20 H 0.1623 3.7162 -2.0042 0
M  V30 21 H -3.2483 -1.7578 -0.0033 0
M  V30 22 H -3.2853 -0.2127 -0.8442 0
M  V30 23 H -4.278 -0.4441 0.6151 0
M  V30 24 H 3.7997 -1.8042 -0.5516 0
M  V30 25 H 2.5153 -2.2618 -1.6635 0
M  V30 26 H 3.132 -3.4532 -0.4936 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 6 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 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 END CTAB
M  END
>  <Molecule Name>
6535

>  <DATABASE_ID>
DB03347

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

$$$$
DB03364
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 S -0.3934 -1.8107 -1.9683 0
M  V30 2 C 0.6234 -1.7337 -0.457 0
M  V30 3 C 0.8566 -1.3967 -3.2091 0
M  V30 4 C 1.1318 -0.3392 -0.0928 0
M  V30 5 C 0.0308 0.6622 0.2688 0 CFG=1
M  V30 6 N -0.6333 0.3048 1.5206 0
M  V30 7 C 0.6643 2.0397 0.4589 0
M  V30 8 C -1.9321 0.6371 1.7473 0
M  V30 9 O 1.1415 2.481 1.4948 0
M  V30 10 O 0.7378 2.7529 -0.683 0
M  V30 11 O -2.6615 1.2126 0.9548 0
M  V30 12 N -2.367 0.2598 2.9704 0
M  V30 13 H 1.4728 -2.4132 -0.5854 0
M  V30 14 H 0.0225 -2.1388 0.3639 0
M  V30 15 H 0.4302 -1.5419 -4.2053 0
M  V30 16 H 1.7288 -2.0476 -3.1087 0
M  V30 17 H 1.16 -0.3511 -3.1183 0
M  V30 18 H 1.8133 -0.4439 0.7628 0
M  V30 19 H 1.7495 0.0585 -0.9068 0
M  V30 20 H -0.7219 0.7482 -0.5218 0
M  V30 21 H -0.0569 0.132 2.3304 0
M  V30 22 H 1.1256 3.6094 -0.4066 0
M  V30 23 H -1.8166 -0.2909 3.6073 0
M  V30 24 H -3.3267 0.473 3.2053 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 2 13
M  V30 13 1 2 14
M  V30 14 1 3 15
M  V30 15 1 3 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 4 19
M  V30 19 1 5 20
M  V30 20 1 6 21
M  V30 21 1 10 22
M  V30 22 1 12 23
M  V30 23 1 12 24
M  V30 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>
448878

>  <DATABASE_ID>
DB03364

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

$$$$
DB03125
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 -0.312 2.3424 -2.8895 0
M  V30 2 C -0.5414 1.326 -1.9975 0
M  V30 3 C -0.4495 1.9611 -4.2583 0
M  V30 4 C 0.1717 0.112 -2.051 0
M  V30 5 C -1.4275 1.5544 -0.9328 0
M  V30 6 O 1.1153 -0.0605 -3.0328 0
M  V30 7 C 0.0186 -0.8457 -1.04 0
M  V30 8 O -2.1682 2.6802 -0.683 0
M  V30 9 C -1.5784 0.5813 0.0643 0
M  V30 10 C 1.0336 -1.3224 -3.6953 0
M  V30 11 C -0.8541 -0.6161 0.0293 0
M  V30 12 C -2.5583 3.4661 -1.8034 0
M  V30 13 C -0.9375 -1.5913 1.1799 0
M  V30 14 C 0.0463 -1.3324 2.2936 0
M  V30 15 C 0.1615 -2.3634 3.3486 0
M  V30 16 C 0.8489 -0.2668 2.436 0
M  V30 17 N 1.3748 -2.489 3.951 0
M  V30 18 N -0.748 -3.1729 3.735 0
M  V30 19 N 1.6827 -0.1907 3.5816 0 CHG=1
M  V30 20 C 2.1295 -1.4646 4.0701 0
M  V30 21 N 3.3383 -1.4963 4.6494 0
M  V30 22 H 0.5302 1.7286 -4.6846 0
M  V30 23 H -0.8504 2.8219 -4.8026 0
M  V30 24 H -1.1441 1.1251 -4.3991 0
M  V30 25 H 0.6146 -1.7548 -1.062 0
M  V30 26 H -2.2667 0.7856 0.8841 0
M  V30 27 H 1.5599 -2.0915 -3.1219 0
M  V30 28 H 1.5352 -1.2236 -4.6626 0
M  V30 29 H -0.0044 -1.6197 -3.8823 0
M  V30 30 H -1.7538 4.1466 -2.0964 0
M  V30 31 H -3.4074 4.0831 -1.4926 0
M  V30 32 H -2.8942 2.8483 -2.6429 0
M  V30 33 H -0.7858 -2.6056 0.788 0
M  V30 34 H -1.9585 -1.5725 1.5824 0
M  V30 35 H 0.8575 0.5488 1.7135 0
M  V30 36 H -1.6396 -3.0591 3.2501 0
M  V30 37 H 1.2022 0.256 4.372 0
M  V30 38 H 2.5245 0.3591 3.3909 0
M  V30 39 H 3.6421 -2.4019 5.0039 0
M  V30 40 H 3.9697 -0.7271 4.8208 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 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 19 37
M  V30 39 1 19 38
M  V30 40 1 21 39
M  V30 41 1 21 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3382784

>  <DATABASE_ID>
DB03125

>  <SMILES>
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC

$$$$
DB02762
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 P 0.0823 -2.8041 0.3295 0
M  V30 2 O 1.2387 -2.5671 1.2404 0
M  V30 3 O -1.213 -1.8765 0.49 0
M  V30 4 O 0.422 -2.7697 -1.2314 0
M  V30 5 O -0.5087 -4.2867 0.4639 0
M  V30 6 C -1.1736 -0.5054 0.5779 0
M  V30 7 C -0.1665 0.2993 0.0192 0
M  V30 8 C -2.2531 0.0401 1.286 0
M  V30 9 N 0.8533 -0.2088 -0.7238 0
M  V30 10 C -0.2661 1.6933 0.2531 0
M  V30 11 C -2.3367 1.4097 1.4885 0
M  V30 12 C 1.8105 0.6463 -1.1844 0
M  V30 13 C 0.7275 2.5392 -0.2544 0
M  V30 14 C -1.3402 2.2338 0.9802 0
M  V30 15 C 2.8779 0.0475 -1.9387 0
M  V30 16 C 1.7878 2.0126 -0.977 0
M  V30 17 N 3.7385 -0.4171 -2.5648 0
M  V30 18 H 0.7755 -1.8779 -1.4326 0
M  V30 19 H 0.2166 -4.9353 0.4552 0
M  V30 20 H -3.0214 -0.615 1.6911 0
M  V30 21 H -3.1691 1.8314 2.0463 0
M  V30 22 H 0.6831 3.6135 -0.0852 0
M  V30 23 H -1.4102 3.3065 1.1526 0
M  V30 24 H 2.5674 2.6592 -1.3678 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 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 2 12 16
M  V30 16 3 15 17
M  V30 17 2 11 14
M  V30 18 1 13 16
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 8 20
M  V30 22 1 11 21
M  V30 23 1 13 22
M  V30 24 1 14 23
M  V30 25 1 16 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447532

>  <DATABASE_ID>
DB02762

>  <SMILES>
OP(O)(=O)OC1=CC=CC2=CC=C(N=C12)C#N

$$$$
DB03019
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.5108 2.812 -1.1923 0
M  V30 2 C -0.8664 1.2019 -1.7099 0
M  V30 3 S -1.6859 1.0806 -3.2014 0
M  V30 4 C -0.5967 -0.0227 -1.114 0
M  V30 5 C -1.7051 -0.5987 -3.097 0
M  V30 6 C 0.0975 -0.2032 0.1734 0
M  V30 7 C -1.1074 -1.0799 -1.9617 0
M  V30 8 Cl -2.4284 -1.529 -4.3449 0
M  V30 9 N 0.4993 0.9062 0.8178 0
M  V30 10 C 0.3259 -1.4606 0.6962 0
M  V30 11 C 1.1294 0.7613 1.9846 0
M  V30 12 C 0.9823 -1.5041 1.9028 0
M  V30 13 N 1.3919 -0.4104 2.5629 0
M  V30 14 N 1.5322 1.8915 2.6293 0
M  V30 15 H -1.0413 -2.1396 -1.7526 0
M  V30 16 H 0.0215 -2.3774 0.2145 0
M  V30 17 H 1.2049 -2.4493 2.3892 0
M  V30 18 H 2.0074 1.7926 3.5083 0
M  V30 19 H 1.3351 2.776 2.1949 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 5 7
M  V30 15 1 12 13
M  V30 16 1 7 15
M  V30 17 1 10 16
M  V30 18 1 12 17
M  V30 19 1 14 18
M  V30 20 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447955

>  <DATABASE_ID>
DB03019

>  <SMILES>
NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1

$$$$
DB03079
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 -2.1163 -3.5019 1.0577 0
M  V30 2 O -1.726 -4.8172 1.6307 0
M  V30 3 O -1.9507 -2.2179 2.0013 0
M  V30 4 O -1.3277 -3.1025 -0.2689 0
M  V30 5 O -3.6306 -3.4147 0.5692 0
M  V30 6 C -0.7351 -2.0734 2.7161 0
M  V30 7 C 0.1083 -0.9346 2.1407 0 CFG=1
M  V30 8 O 0.4816 -1.2759 0.7776 0
M  V30 9 C -0.6169 0.4132 2.1053 0 CFG=1
M  V30 10 C 0.0018 -0.2204 -0.1035 0 CFG=1
M  V30 11 O 0.3062 1.4901 2.329 0
M  V30 12 C -1.1013 0.5073 0.6713 0 CFG=2
M  V30 13 N 1.1258 0.5873 -0.5545 0
M  V30 14 O -1.3764 1.8442 0.2771 0
M  V30 15 C 1.1402 1.3813 -1.682 0
M  V30 16 C 2.3751 0.6424 0.0012 0
M  V30 17 C 2.4368 1.8886 -1.7266 0
M  V30 18 C 0.1718 1.7036 -2.6415 0
M  V30 19 N 3.1854 1.4227 -0.6765 0
M  V30 20 C 2.8044 2.7539 -2.7675 0
M  V30 21 C 0.5571 2.5694 -3.6716 0
M  V30 22 C 1.8515 3.0869 -3.7374 0
M  V30 23 H -0.3597 -3.1562 -0.1428 0
M  V30 24 H -3.887 -4.2131 0.0752 0
M  V30 25 H -0.9844 -1.8671 3.7618 0
M  V30 26 H -0.1641 -3.0076 2.6854 0
M  V30 27 H 1.0375 -0.8622 2.7172 0
M  V30 28 H -1.4225 0.5175 2.8382 0
M  V30 29 H -0.4027 -0.6982 -1.0025 0
M  V30 30 H 0.5009 1.5295 3.2831 0
M  V30 31 H -2.0307 -0.0638 0.5679 0
M  V30 32 H -0.6526 2.3887 0.6531 0
M  V30 33 H 2.6468 0.0965 0.8942 0
M  V30 34 H -0.8412 1.3183 -2.5896 0
M  V30 35 H 3.8116 3.1525 -2.8099 0
M  V30 36 H -0.1693 2.8477 -4.4324 0
M  V30 37 H 2.1249 3.7584 -4.5474 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 10 12
M  V30 23 1 17 19
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 14 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 20 35
M  V30 38 1 21 36
M  V30 39 1 22 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446856

>  <DATABASE_ID>
DB03079

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

$$$$
DB02819
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.1621 -3.3276 -3.0839 0
M  V30 2 O 1.416 -3.281 -2.2815 0
M  V30 3 O -0.0612 -2.148 -4.1461 0
M  V30 4 O -0.0315 -4.6563 -3.9428 0
M  V30 5 O -1.1774 -3.3071 -2.2181 0
M  V30 6 C 0.432 -0.8569 -3.8191 0
M  V30 7 C -0.4852 -0.1543 -2.8088 0 CFG=1
M  V30 8 O -0.4354 -0.8705 -1.5429 0
M  V30 9 C -0.0361 1.2761 -2.5185 0 CFG=1
M  V30 10 C 0.3489 -0.087 -0.5978 0 CFG=1
M  V30 11 O -1.1233 2.0654 -2.022 0
M  V30 12 C 0.96 1.0771 -1.3899 0 CFG=2
M  V30 13 N -0.4895 0.2755 0.5322 0
M  V30 14 O 1.2135 2.2736 -0.6716 0
M  V30 15 C -0.0433 0.5484 1.8071 0
M  V30 16 C -1.8549 0.3618 0.5452 0
M  V30 17 C -1.2078 0.7879 2.5317 0
M  V30 18 C 1.2292 0.6109 2.3858 0
M  V30 19 N -2.3183 0.6675 1.7352 0
M  V30 20 C -1.1205 1.1009 3.8969 0
M  V30 21 C 1.2961 0.9264 3.7493 0
M  V30 22 C 0.1436 1.1817 4.5049 0
M  V30 23 C 0.2516 1.4845 5.9711 0
M  V30 24 H 0.1 -5.4492 -3.3946 0
M  V30 25 H -1.1596 -2.5434 -1.6029 0
M  V30 26 H 1.4561 -0.9525 -3.4447 0
M  V30 27 H 0.4699 -0.2818 -4.7497 0
M  V30 28 H -1.5245 -0.1996 -3.1516 0
M  V30 29 H 0.3891 1.8032 -3.3775 0
M  V30 30 H 1.1326 -0.7465 -0.2084 0
M  V30 31 H -1.7288 2.2536 -2.7627 0
M  V30 32 H 1.9138 0.7414 -1.8137 0
M  V30 33 H 0.3411 2.6981 -0.5277 0
M  V30 34 H -2.4639 0.1938 -0.3329 0
M  V30 35 H 2.1335 0.4333 1.8139 0
M  V30 36 H -2.0316 1.2781 4.4585 0
M  V30 37 H 2.275 0.9766 4.2241 0
M  V30 38 H 0.2332 0.5543 6.5471 0
M  V30 39 H 1.1808 2.0202 6.1916 0
M  V30 40 H -0.5758 2.1215 6.301 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 22 23
M  V30 23 1 10 12
M  V30 24 1 17 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 18 35
M  V30 38 1 20 36
M  V30 39 1 21 37
M  V30 40 1 23 38
M  V30 41 1 23 39
M  V30 42 1 23 40
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>
446491

>  <DATABASE_ID>
DB02819

>  <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2C=CC(C)=C3)[C@]([H])(O)[C@]1([H])O

$$$$
DB03048
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6281 -2.2784 -2.5144 0
M  V30 2 C -0.0193 -1.5749 -1.7464 0
M  V30 3 N -1.35 -1.7706 -1.5208 0
M  V30 4 N 0.5526 -0.5338 -1.0671 0
M  V30 5 C -2.1241 -1.0113 -0.6931 0
M  V30 6 C -0.1253 0.2865 -0.1952 0
M  V30 7 O -3.3226 -1.2078 -0.5304 0
M  V30 8 C -1.4365 0.0925 0.0061 0
M  V30 9 C 0.6429 1.4018 0.464 0
M  V30 10 C 1.3901 0.928 1.6925 0
M  V30 11 O 1.3915 -0.1842 2.1902 0
M  V30 12 O 2.1162 1.9213 2.248 0
M  V30 13 H -1.7942 -2.5317 -2.0086 0
M  V30 14 H 1.5446 -0.4101 -1.237 0
M  V30 15 H -2.0416 0.7002 0.6667 0
M  V30 16 H -0.0402 2.2008 0.776 0
M  V30 17 H 1.362 1.8289 -0.2443 0
M  V30 18 H 2.5423 1.5018 3.0262 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 2 10 11
M  V30 11 1 10 12
M  V30 12 2 6 8
M  V30 13 1 3 13
M  V30 14 1 4 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 9 17
M  V30 18 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
73271

>  <DATABASE_ID>
DB03048

>  <SMILES>
OC(=O)CC1=CC(=O)NC(=O)N1

$$$$
DB03270
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.333 -0.7496 1.2496 0
M  V30 2 O 1.2215 -0.1669 2.5662 0
M  V30 3 O 1.5721 -2.1608 1.0562 0
M  V30 4 N 2.6583 -0.0145 0.5172 0
M  V30 5 C -0.012 -0.2155 0.2825 0
M  V30 6 C -0.2045 1.1452 0.0796 0
M  V30 7 C -0.9066 -1.1211 -0.2675 0
M  V30 8 F 0.6278 2.0518 0.6106 0
M  V30 9 C -1.2771 1.6049 -0.6841 0
M  V30 10 F -0.784 -2.44 -0.0762 0
M  V30 11 C -1.9836 -0.6725 -1.0338 0
M  V30 12 C -2.1701 0.6935 -1.246 0
M  V30 13 H 3.3087 -0.7325 0.1953 0
M  V30 14 H 3.0731 0.6608 1.1611 0
M  V30 15 H -1.4099 2.6732 -0.8326 0
M  V30 16 H -2.6749 -1.3967 -1.4572 0
M  V30 17 H -3.0098 1.0451 -1.8411 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 1 7 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 1 11 12
M  V30 13 1 4 13
M  V30 14 1 4 14
M  V30 15 1 9 15
M  V30 16 1 11 16
M  V30 17 1 12 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446274

>  <DATABASE_ID>
DB03270

>  <SMILES>
NS(=O)(=O)C1=C(F)C=CC=C1F

$$$$
DB02557
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 P 1.758 1.2783 -1.4382 0 CFG=1
M  V30 2 O 2.4318 2.089 -2.4919 0
M  V30 3 O 2.3379 -0.2068 -1.3262 0
M  V30 4 O 2.1721 1.8272 0.0144 0
M  V30 5 N 0.1479 1.1867 -1.4054 0
M  V30 6 C 2.2482 -1.0253 -2.4735 0 CFG=2
M  V30 7 C -0.6361 2.3882 -1.0713 0 CFG=2
M  V30 8 O 1.0163 -1.7503 -2.5065 0
M  V30 9 C 3.4398 -2.0018 -2.4872 0 CFG=2
M  V30 10 C -1.1833 2.2398 0.3719 0
M  V30 11 C -1.7526 2.5326 -2.1179 0
M  V30 12 C 0.8282 -2.6 -1.3689 0 CFG=2
M  V30 13 O 3.4815 -2.8151 -3.6739 0
M  V30 14 C 3.335 -2.9416 -1.2837 0 CFG=1
M  V30 15 O -2.3605 2.4039 0.6767 0
M  V30 16 N -0.2244 1.9175 1.3056 0
M  V30 17 C -2.482 3.8945 -2.1103 0
M  V30 18 C 1.9632 -3.6249 -1.2202 0 CFG=1
M  V30 19 C -0.5239 -3.2878 -1.5239 0
M  V30 20 O 4.3457 -3.9625 -1.3572 0
M  V30 21 C -0.5385 1.7797 2.727 0 CFG=2
M  V30 22 C -3.6744 3.8434 -3.0705 0
M  V30 23 C -1.5598 5.0508 -2.5027 0
M  V30 24 O 1.8661 -4.3184 0.0361 0
M  V30 25 C -0.4364 3.1574 3.3743 0
M  V30 26 C 0.4228 0.8368 3.4589 0
M  V30 27 O 0.3417 4.051 3.0732 0
M  V30 28 O -1.278 3.3144 4.4176 0
M  V30 29 C 0.3181 -0.5963 3.0285 0
M  V30 30 C -0.7825 -1.485 3.2607 0
M  V30 31 C 1.2795 -1.3218 2.3506 0
M  V30 32 C -0.4512 -2.7173 2.6982 0
M  V30 33 C -2.0358 -1.3554 3.8949 0
M  V30 34 N 0.8096 -2.5958 2.1646 0
M  V30 35 C -1.3114 -3.8212 2.7229 0
M  V30 36 C -2.9084 -2.4498 3.931 0
M  V30 37 C -2.5497 -3.6634 3.3506 0
M  V30 38 H 3.1205 2.065 0.0162 0
M  V30 39 H -0.2207 0.3931 -0.8894 0
M  V30 40 H 2.2795 -0.4183 -3.3849 0
M  V30 41 H 0.0173 3.2661 -1.0877 0
M  V30 42 H 4.3895 -1.4572 -2.4388 0
M  V30 43 H -2.4909 1.7327 -1.9678 0
M  V30 44 H -1.3315 2.3783 -3.1214 0
M  V30 45 H 0.7658 -1.9705 -0.4765 0
M  V30 46 H 3.3294 -2.2329 -4.4411 0
M  V30 47 H 3.5167 -2.3946 -0.351 0
M  V30 48 H 0.755 1.9258 1.0208 0
M  V30 49 H -2.8753 4.0991 -1.1087 0
M  V30 50 H 1.8945 -4.3824 -2.011 0
M  V30 51 H -1.3202 -2.5418 -1.6229 0
M  V30 52 H -0.7526 -3.927 -0.6661 0
M  V30 53 H -0.5502 -3.8971 -2.434 0
M  V30 54 H 4.4176 -4.1813 -2.3105 0
M  V30 55 H -1.5768 1.4405 2.8137 0
M  V30 56 H -4.3722 3.05 -2.7823 0
M  V30 57 H -3.3494 3.6534 -4.099 0
M  V30 58 H -4.2252 4.79 -3.0585 0
M  V30 59 H -0.7718 5.2048 -1.76 0
M  V30 60 H -1.0852 4.8693 -3.4728 0
M  V30 61 H -2.1222 5.9884 -2.5733 0
M  V30 62 H 2.6683 -4.8813 0.0677 0
M  V30 63 H 0.2367 0.8826 4.5404 0
M  V30 64 H 1.4568 1.1811 3.3191 0
M  V30 65 H -1.1287 4.2383 4.7093 0
M  V30 66 H 2.2588 -1.0432 1.9857 0
M  V30 67 H -2.3332 -0.4155 4.3505 0
M  V30 68 H 1.2904 -3.3373 1.6635 0
M  V30 69 H -1.0299 -4.7677 2.2727 0
M  V30 70 H -3.8765 -2.3474 4.4152 0
M  V30 71 H -3.2415 -4.5017 3.3867 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 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 12 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 21 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 29 31
M  V30 31 2 30 32
M  V30 32 1 30 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 14 18
M  V30 38 1 32 34
M  V30 39 1 36 37
M  V30 40 1 4 38
M  V30 41 1 5 39
M  V30 42 1 6 40
M  V30 43 1 7 41
M  V30 44 1 9 42
M  V30 45 1 11 43
M  V30 46 1 11 44
M  V30 47 1 12 45
M  V30 48 1 13 46
M  V30 49 1 14 47
M  V30 50 1 16 48
M  V30 51 1 17 49
M  V30 52 1 18 50
M  V30 53 1 19 51
M  V30 54 1 19 52
M  V30 55 1 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 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 26 63
M  V30 66 1 26 64
M  V30 67 1 28 65
M  V30 68 1 31 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 73 1 37 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 1 6 7 9 12 14 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445114

>  <DATABASE_ID>
DB02557

>  <SMILES>
CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

$$$$
DB03111
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.4499 1.853 -1.6917 0
M  V30 2 O -0.6538 2.2647 -2.88 0
M  V30 3 O -1.257 0.3634 -1.1406 0
M  V30 4 O -1.264 2.7868 -0.4109 0
M  V30 5 O -3.0277 1.9575 -1.9169 0
M  V30 6 C 0.0372 -0.1854 -1.2861 0 CFG=1
M  V30 7 O 1.0063 0.5816 -0.5716 0
M  V30 8 C 0.0686 -1.6645 -0.811 0 CFG=2
M  V30 9 C 0.7649 0.5905 0.8487 0 CFG=1
M  V30 10 N -0.9425 -2.5205 -1.4655 0
M  V30 11 C -0.0669 -1.7405 0.7266 0 CFG=2
M  V30 12 C 0.9461 -0.8123 1.4181 0 CFG=2
M  V30 13 C 1.6888 1.6463 1.4443 0
M  V30 14 O 0.133 -3.0843 1.2025 0
M  V30 15 O 0.7339 -0.8321 2.8282 0
M  V30 16 O 1.4756 2.8681 0.7108 0
M  V30 17 H -0.3265 2.9486 -0.1645 0
M  V30 18 H -3.2602 2.8108 -2.3233 0
M  V30 19 H 0.3103 -0.1596 -2.3473 0
M  V30 20 H 1.0501 -2.0815 -1.072 0
M  V30 21 H -0.2594 0.9326 1.0421 0
M  V30 22 H -1.1027 -3.348 -0.8851 0
M  V30 23 H -1.8378 -2.0216 -1.4612 0
M  V30 24 H -1.0828 -1.4641 1.0371 0
M  V30 25 H 1.9628 -1.1801 1.2347 0
M  V30 26 H 1.4665 1.8319 2.4989 0
M  V30 27 H 2.7443 1.3738 1.3417 0
M  V30 28 H 0.8443 -3.491 0.6751 0
M  V30 29 H 0.5382 -1.7627 3.0604 0
M  V30 30 H 1.9599 2.7418 -0.1299 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
188960

>  <DATABASE_ID>
DB03111

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

$$$$
DB03227
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.2224 0.0804 -3.3837 0
M  V30 2 O -3.5463 -1.1293 -4.1835 0
M  V30 3 O -1.7438 0.6676 -3.5428 0
M  V30 4 O -4.1738 1.3192 -3.7027 0
M  V30 5 O -3.4511 -0.1261 -1.8151 0
M  V30 6 C -1.3398 1.7465 -2.7146 0
M  V30 7 C -0.1326 1.2998 -1.8933 0 CFG=2
M  V30 8 O -0.4939 0.1804 -1.047 0
M  V30 9 C 0.394 2.3939 -0.9694 0 CFG=2
M  V30 10 C -0.0094 0.4479 0.2733 0 CFG=2
M  V30 11 O 1.3843 3.2155 -1.5623 0
M  V30 12 C 1.0173 1.5667 0.1407 0 CFG=2
M  V30 13 N 0.6117 -0.7548 0.8847 0 CHG=1
M  V30 14 O 1.1849 2.3083 1.3415 0
M  V30 15 C 0.8112 -0.7673 2.2268 0
M  V30 16 C 0.9573 -1.8228 0.1292 0
M  V30 17 C 1.3819 -1.8738 2.859 0
M  V30 18 C 1.5285 -2.9483 0.7166 0
M  V30 19 C 1.5388 -1.7895 4.3273 0
M  V30 20 C 1.7428 -2.9782 2.0921 0
M  V30 21 O 1.0435 -0.8454 4.9291 0
M  V30 22 N 2.2384 -2.7594 4.9792 0
M  V30 23 H -4.4693 1.3001 -4.6339 0
M  V30 24 H -4.2757 -0.6294 -1.6728 0
M  V30 25 H -2.1589 2.0603 -2.0587 0
M  V30 26 H -1.0764 2.5904 -3.3596 0
M  V30 27 H 0.6521 0.9406 -2.5708 0
M  V30 28 H -0.4013 3.0345 -0.5697 0
M  V30 29 H -0.8614 0.725 0.9067 0
M  V30 30 H 0.9595 3.8318 -2.1889 0
M  V30 31 H 2.0007 1.183 -0.1579 0
M  V30 32 H 1.7287 3.093 1.1175 0
M  V30 33 H 0.5099 0.1206 2.7804 0
M  V30 34 H 0.7722 -1.7794 -0.941 0
M  V30 35 H 1.7972 -3.8054 0.1012 0
M  V30 36 H 2.1725 -3.8717 2.5364 0
M  V30 37 H 2.7045 -3.5509 4.5617 0
M  V30 38 H 2.3219 -2.6659 5.9869 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 10 12
M  V30 23 1 18 20
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 14 32
M  V30 34 1 15 33
M  V30 35 1 16 34
M  V30 36 1 18 35
M  V30 37 1 20 36
M  V30 38 1 22 37
M  V30 39 1 22 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6093202

>  <DATABASE_ID>
DB03227

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

$$$$
DB02948
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.5992 0.2397 -1.7592 0
M  V30 2 O -0.8064 -0.048 -2.9881 0
M  V30 3 O -2.211 1.7187 -1.7653 0
M  V30 4 O -2.9291 -0.6446 -1.6713 0
M  V30 5 C -0.788 0.0554 -0.1886 0
M  V30 6 C 0.4514 0.9363 -0.0561 0
M  V30 7 C 1.1675 0.7489 1.2773 0
M  V30 8 N 1.775 -0.5686 1.4007 0
M  V30 9 O 2.9444 -0.7552 0.6449 0
M  V30 10 C 1.4361 -1.527 2.3111 0
M  V30 11 O 0.4844 -1.4787 3.0806 0
M  V30 12 H -2.5417 1.994 -2.64 0
M  V30 13 H -3.3735 -0.7629 -2.5306 0
M  V30 14 H -0.513 -0.9985 -0.0753 0
M  V30 15 H -1.4965 0.2904 0.6135 0
M  V30 16 H 0.1497 1.9858 -0.1541 0
M  V30 17 H 1.1342 0.7309 -0.8887 0
M  V30 18 H 1.9689 1.4894 1.3774 0
M  V30 19 H 0.4656 0.9019 2.1045 0
M  V30 20 H 2.5957 -1.099 -0.1989 0
M  V30 21 H 2.1097 -2.3991 2.2742 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 3 12
M  V30 12 1 4 13
M  V30 13 1 5 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 7 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
572

>  <DATABASE_ID>
DB02948

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

$$$$
DB02751
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.392 1.3449 -1.2702 0
M  V30 2 C 2.2667 0.4727 -0.4267 0
M  V30 3 O 3.3746 -0.0761 0.1271 0
M  V30 4 C 0.9998 -0.1384 0.1452 0
M  V30 5 N -0.1751 0.4648 -0.4861 0
M  V30 6 C -1.3311 0.0651 -0.1094 0
M  V30 7 N -1.6504 -0.8607 0.812 0
M  V30 8 N -2.422 0.6045 -0.675 0
M  V30 9 H 4.0993 0.4039 -0.3263 0
M  V30 10 H 1.03 -1.215 -0.0554 0
M  V30 11 H 0.9961 0.0541 1.2238 0
M  V30 12 H -0.9369 -1.359 1.3216 0
M  V30 13 H -2.6028 -1.164 0.9378 0
M  V30 14 H -3.3557 0.4702 -0.3285 0
M  V30 15 H -2.2632 1.3181 -1.3749 0
M  V30 END ATOM
M  V30 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 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 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
763

>  <DATABASE_ID>
DB02751

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

$$$$
DB03267
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.789 4.3458 1.8945 0
M  V30 2 C -0.8387 3.211 1.4098 0
M  V30 3 N -1.9578 2.7684 0.6725 0
M  V30 4 N 0.2217 2.31 1.5653 0
M  V30 5 C -2.0953 1.507 0.0856 0
M  V30 6 C -3.0609 3.6981 0.507 0
M  V30 7 C 0.1175 1.051 1.0253 0
M  V30 8 C 1.396 2.6961 2.3407 0
M  V30 9 O -3.0686 1.137 -0.5637 0
M  V30 10 C -0.9781 0.6687 0.3211 0
M  V30 11 C -4.0743 3.4568 1.593 0
M  V30 12 N 1.0394 0.0519 1.1022 0
M  V30 13 C 1.2462 2.3207 3.8166 0
M  V30 14 N -0.7371 -0.6168 -0.0611 0
M  V30 15 C -4.2725 4.2709 2.6386 0
M  V30 16 C 0.5054 -0.9585 0.4337 0
M  V30 17 C 2.4762 2.7354 4.6225 0
M  V30 18 C 1.1132 -2.3087 0.2223 0
M  V30 19 C 2.3322 2.3633 6.0896 0
M  V30 20 C 1.058 -2.7699 -1.2162 0
M  V30 21 C 1.8511 -2.1521 -2.191 0
M  V30 22 C 0.201 -3.8069 -1.6033 0
M  V30 23 C 1.7825 -2.5627 -3.5256 0
M  V30 24 C 0.1344 -4.2154 -2.9404 0
M  V30 25 C 0.9183 -3.5933 -3.9126 0
M  V30 26 N 0.9114 -3.9541 -5.2751 0
M  V30 27 C 0.0209 -4.7999 -5.9124 0
M  V30 28 O -0.9434 -5.3683 -5.4132 0
M  V30 29 C 0.3402 -4.9541 -7.3782 0
M  V30 30 H -3.5405 3.549 -0.4672 0
M  V30 31 H -2.6994 4.7324 0.529 0
M  V30 32 H 2.284 2.2206 1.9066 0
M  V30 33 H 1.5439 3.779 2.2517 0
M  V30 34 H -4.6911 2.5658 1.4918 0
M  V30 35 H 1.0913 1.2387 3.9104 0
M  V30 36 H 0.3518 2.8025 4.2314 0
M  V30 37 H -1.3445 -1.2015 -0.6225 0
M  V30 38 H -3.677 5.1691 2.7802 0
M  V30 39 H -5.0268 4.0457 3.3862 0
M  V30 40 H 3.3699 2.2493 4.2142 0
M  V30 41 H 2.6285 3.8179 4.5394 0
M  V30 42 H 0.6037 -3.0309 0.8724 0
M  V30 43 H 2.1614 -2.2956 0.5465 0
M  V30 44 H 3.2229 2.6691 6.6475 0
M  V30 45 H 1.4645 2.8591 6.5368 0
M  V30 46 H 2.2103 1.2821 6.2101 0
M  V30 47 H 2.525 -1.3419 -1.9157 0
M  V30 48 H -0.4232 -4.3156 -0.871 0
M  V30 49 H 2.4106 -2.0578 -4.255 0
M  V30 50 H -0.5369 -5.0321 -3.1891 0
M  V30 51 H 1.6193 -3.5192 -5.8533 0
M  V30 52 H 0.1109 -4.0219 -7.9019 0
M  V30 53 H -0.2608 -5.7627 -7.8036 0
M  V30 54 H 1.3982 -5.1976 -7.5118 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 10 14
M  V30 14 2 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 2 7 10
M  V30 30 1 14 16
M  V30 31 1 24 25
M  V30 32 1 6 30
M  V30 33 1 6 31
M  V30 34 1 8 32
M  V30 35 1 8 33
M  V30 36 1 11 34
M  V30 37 1 13 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 15 39
M  V30 42 1 17 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 18 43
M  V30 46 1 19 44
M  V30 47 1 19 45
M  V30 48 1 19 46
M  V30 49 1 21 47
M  V30 50 1 22 48
M  V30 51 1 23 49
M  V30 52 1 24 50
M  V30 53 1 26 51
M  V30 54 1 29 52
M  V30 55 1 29 53
M  V30 56 1 29 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447076

>  <DATABASE_ID>
DB03267

>  <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC=C)C1=O

$$$$
DB02657
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 0.4026 3.3857 0
M  V30 2 O 1.3005 0.742 4.0245 0
M  V30 3 O -0.5474 1.3841 2.2482 0
M  V30 4 O -0.0302 -1.0313 2.6848 0
M  V30 5 O -1.2247 0.2822 4.4005 0
M  V30 6 C 0.378 1.8963 1.2978 0
M  V30 7 C 0.4693 1.0126 0.043 0 CFG=1
M  V30 8 O 1.0019 -0.2807 0.4166 0
M  V30 9 C -0.8895 0.8826 -0.6617 0 CFG=1
M  V30 10 C 1.17 -1.1568 -0.6994 0 CFG=2
M  V30 11 O -1.3528 2.1591 -1.113 0
M  V30 12 C -0.758 -0.0451 -1.871 0 CFG=1
M  V30 13 O 2.1536 -0.64 -1.5807 0
M  V30 14 C -0.1632 -1.3969 -1.4513 0 CFG=1
M  V30 15 O -2.0555 -0.2406 -2.4576 0
M  V30 16 N -0.0385 -2.2542 -2.6565 0
M  V30 17 H 0.6285 -1.0315 1.961 0
M  V30 18 H -0.9736 -0.23 5.1879 0
M  V30 19 H 0.0509 2.9065 1.0314 0
M  V30 20 H 1.3662 1.9867 1.7617 0
M  V30 21 H 1.1874 1.5024 -0.6279 0
M  V30 22 H -1.6477 0.4811 0.0218 0
M  V30 23 H 1.5358 -2.1153 -0.3138 0
M  V30 24 H -2.1302 1.9607 -1.6747 0
M  V30 25 H -0.1442 0.4375 -2.6427 0
M  V30 26 H 3.0087 -0.783 -1.1389 0
M  V30 27 H -0.8729 -1.8874 -0.7728 0
M  V30 28 H -1.9476 -1.0323 -3.0257 0
M  V30 29 H 0.3092 -3.1728 -2.3781 0
M  V30 30 H 0.71 -1.859 -3.2364 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 12 14
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439217

>  <DATABASE_ID>
DB02657

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

$$$$
DB02867
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 -3.156 0.5659 0
M  V30 2 O 0.1397 -4.0892 -0.5834 0
M  V30 3 O 0.7734 -1.763 0.475 0
M  V30 4 O -1.5066 -2.7447 0.8963 0
M  V30 5 O 0.4801 -3.7652 1.9594 0
M  V30 6 C 0.552 -1.0084 -0.6967 0 CFG=1
M  V30 7 O -0.7389 -0.3766 -0.6473 0
M  V30 8 C 1.6924 0.0063 -0.8909 0 CFG=1
M  V30 9 C -0.8358 0.6248 0.3845 0 CFG=1
M  V30 10 O 1.6288 0.5888 -2.2042 0
M  V30 11 C 1.6004 1.1248 0.1468 0 CFG=2
M  V30 12 C 0.1967 1.7395 0.1576 0 CFG=2
M  V30 13 C -2.2733 1.1564 0.3673 0
M  V30 14 O 2.5609 2.1458 -0.1791 0
M  V30 15 O 0.1547 2.7343 1.1874 0
M  V30 16 O -2.5485 1.8325 -0.8574 0
M  V30 17 H -1.9609 -2.4116 0.0992 0
M  V30 18 H 0.1665 -4.6803 2.0673 0
M  V30 19 H 0.5343 -1.6731 -1.5677 0
M  V30 20 H 2.6666 -0.4894 -0.8117 0
M  V30 21 H -0.679 0.152 1.3625 0
M  V30 22 H 2.2512 1.3455 -2.1686 0
M  V30 23 H 1.859 0.749 1.1441 0
M  V30 24 H 0.0297 2.2528 -0.7976 0
M  V30 25 H -2.9893 0.3324 0.4548 0
M  V30 26 H -2.4503 1.8558 1.1897 0
M  V30 27 H 2.3671 2.8778 0.4414 0
M  V30 28 H -0.6077 3.3109 0.9873 0
M  V30 29 H -2.3255 1.205 -1.5722 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
644175

>  <DATABASE_ID>
DB02867

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

$$$$
DB02900
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.941 1.8601 1.051 0
M  V30 2 O -3.0683 0.9194 1.299 0
M  V30 3 O -0.5539 1.6161 1.8115 0
M  V30 4 O -1.5289 2.0598 -0.4763 0
M  V30 5 O -2.2999 3.3669 1.4492 0
M  V30 6 C -0.199 0.3011 2.2124 0
M  V30 7 C 0.2399 -0.5813 1.0333 0 CFG=1
M  V30 8 O -0.9217 -0.8276 0.2307 0
M  V30 9 C 1.3846 0.0644 0.2306 0 CFG=1
M  V30 10 C -0.6796 -1.6181 -0.9282 0 CFG=2
M  V30 11 O 2.614 0.0785 0.9717 0
M  V30 12 C 1.6266 -0.6684 -1.0963 0 CFG=1
M  V30 13 O -0.2118 -2.8994 -0.552 0
M  V30 14 C 0.3155 -0.8997 -1.8456 0 CFG=2
M  V30 15 O 2.4984 0.1233 -1.9223 0
M  V30 16 O -0.2347 0.374 -2.238 0
M  V30 17 H -1.3123 1.2261 -0.9485 0
M  V30 18 H -3.166 3.6134 1.0825 0
M  V30 19 H 0.6191 0.3924 2.9341 0
M  V30 20 H -1.0507 -0.1488 2.7346 0
M  V30 21 H 0.5758 -1.5363 1.4573 0
M  V30 22 H 1.1538 1.1122 0.0062 0
M  V30 23 H -1.6368 -1.7275 -1.4502 0
M  V30 24 H 2.8385 -0.8366 1.2183 0
M  V30 25 H 2.1411 -1.6196 -0.916 0
M  V30 26 H -1.0067 -3.3861 -0.2688 0
M  V30 27 H 0.5014 -1.4775 -2.7575 0
M  V30 28 H 3.2027 0.4551 -1.3291 0
M  V30 29 H 0.509 0.8341 -2.6854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 12 14
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 6 20
M  V30 21 1 7 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 11 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447096

>  <DATABASE_ID>
DB02900

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

$$$$
DB02843
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.6177 -1.0512 -2.4273 0
M  V30 2 O -2.3817 -0.059 -3.2244 0
M  V30 3 O -1.1185 -0.626 -0.975 0
M  V30 4 O -2.3963 -2.4145 -2.1541 0
M  V30 5 O -0.2877 -1.5924 -3.1286 0
M  V30 6 C -0.4807 0.629 -0.838 0 CFG=1
M  V30 7 O -0.8678 1.2241 0.4084 0
M  V30 8 C 1.0557 0.5096 -0.8944 0 CFG=2
M  V30 9 C -0.4711 0.4443 1.5581 0 CFG=1
M  V30 10 O 1.5638 -0.0212 -2.1228 0
M  V30 11 C 1.5465 -0.3515 0.2678 0 CFG=2
M  V30 12 C 1.0488 0.2186 1.599 0 CFG=2
M  V30 13 C -0.9599 1.2001 2.801 0
M  V30 14 O 2.984 -0.3896 0.2865 0
M  V30 15 O 1.3979 -0.6944 2.6451 0
M  V30 16 O -0.4896 2.5495 2.7827 0
M  V30 17 H -3.2959 -2.2546 -1.8131 0
M  V30 18 H -0.4885 -1.9113 -4.0308 0
M  V30 19 H -0.818 1.3025 -1.6328 0
M  V30 20 H 1.4957 1.5098 -0.7944 0
M  V30 21 H -0.9905 -0.5224 1.54 0
M  V30 22 H 1.0478 -0.8227 -2.3595 0
M  V30 23 H 1.2275 -1.3937 0.1461 0
M  V30 24 H 1.5728 1.1608 1.803 0
M  V30 25 H -2.0542 1.2453 2.808 0
M  V30 26 H -0.6287 0.724 3.7284 0
M  V30 27 H 3.2577 -0.4653 -0.6501 0
M  V30 28 H 2.3564 -0.8567 2.5308 0
M  V30 29 H -0.7548 2.9046 1.9131 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 11 12
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 8 20
M  V30 21 1 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65533

>  <DATABASE_ID>
DB02843

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

$$$$
DB02642
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.6987 0.5621 -2.4914 0
M  V30 2 O -4.2609 0.8945 -3.8317 0
M  V30 3 O -3.7028 1.837 -1.5125 0
M  V30 4 O -4.6634 -0.4192 -1.6659 0
M  V30 5 C -2.0551 -0.1292 -2.3812 0
M  V30 6 N -1.6467 -0.2488 -0.9935 0
M  V30 7 C -0.5631 -0.9661 -0.608 0
M  V30 8 O 0.1619 -1.5927 -1.365 0
M  V30 9 O -0.4241 -0.8709 0.733 0
M  V30 10 C 0.7018 -1.5585 1.2886 0
M  V30 11 C 1.8278 -0.5831 1.5138 0
M  V30 12 C 2.832 -0.4251 0.5489 0
M  V30 13 C 1.866 0.2079 2.6704 0
M  V30 14 C 3.866 0.4908 0.7473 0
M  V30 15 C 2.9013 1.1231 2.8674 0
M  V30 16 C 3.9019 1.2624 1.9073 0
M  V30 17 H -4.4854 2.4051 -1.6392 0
M  V30 18 H -5.6095 -0.2373 -1.8145 0
M  V30 19 H -1.3333 0.5236 -2.8814 0
M  V30 20 H -2.0128 -1.1146 -2.8551 0
M  V30 21 H -2.154 0.2582 -0.2778 0
M  V30 22 H 1.0249 -2.4114 0.679 0
M  V30 23 H 0.385 -1.9826 2.2488 0
M  V30 24 H 2.8082 -1.0127 -0.3674 0
M  V30 25 H 1.0855 0.1169 3.4225 0
M  V30 26 H 4.6404 0.6049 -0.0066 0
M  V30 27 H 2.9248 1.7308 3.7681 0
M  V30 28 H 4.7065 1.9767 2.0598 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 3 17
M  V30 18 1 4 18
M  V30 19 1 5 19
M  V30 20 1 5 20
M  V30 21 1 6 21
M  V30 22 1 10 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1950

>  <DATABASE_ID>
DB02642

>  <SMILES>
OP(O)(=O)CNC(=O)OCC1=CC=CC=C1

$$$$
DB02865
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.6591 -1.208 -0.8857 0
M  V30 2 O -2.4934 -2.3714 0.0277 0
M  V30 3 O -1.3427 -0.3796 -1.2775 0
M  V30 4 O -3.2699 -1.5922 -2.3096 0
M  V30 5 O -3.6726 -0.095 -0.3593 0
M  V30 6 C -0.3758 -0.1885 -0.2547 0 CFG=1
M  V30 7 C 0.9745 -0.7532 -0.7161 0 CFG=2
M  V30 8 C -0.21 1.3063 0.0683 0 CFG=2
M  V30 9 O 0.8775 -2.1657 -0.935 0
M  V30 10 C 2.0523 -0.4764 0.3473 0 CFG=1
M  V30 11 O 0.7628 1.4641 1.1174 0
M  V30 12 C -1.5174 1.9633 0.5277 0
M  V30 13 N 3.365 -1.0011 -0.097 0
M  V30 14 C 2.054 1.0311 0.701 0 CFG=1
M  V30 15 O -2.1926 1.1508 1.4963 0
M  V30 16 O 2.9701 1.2871 1.7537 0
M  V30 17 H -2.8958 -2.4358 -2.6186 0
M  V30 18 H -3.4166 0.2271 0.5342 0
M  V30 19 H -0.6691 -0.7334 0.6515 0
M  V30 20 H 1.2523 -0.3081 -1.68 0
M  V30 21 H 0.1341 1.8608 -0.8148 0
M  V30 22 H 1.7976 -2.4987 -0.8945 0
M  V30 23 H 1.7971 -1.0476 1.25 0
M  V30 24 H -1.3319 2.9429 0.9807 0
M  V30 25 H -2.1946 2.1026 -0.32 0
M  V30 26 H 4.0572 -0.7581 0.619 0
M  V30 27 H 3.6755 -0.4905 -0.9263 0
M  V30 28 H 2.3758 1.6323 -0.1577 0
M  V30 29 H -1.6466 1.2035 2.3069 0
M  V30 30 H 2.6902 0.7248 2.4952 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 11 14
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 6 19
M  V30 20 1 7 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 12 25
M  V30 26 1 13 26
M  V30 27 1 13 27
M  V30 28 1 14 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448057

>  <DATABASE_ID>
DB02865

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

$$$$
DB03306
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 P -0.6495 2.3561 -0.8119 0
M  V30 2 O -1.2093 1.5679 -1.9491 0
M  V30 3 O -0.1252 1.5406 0.4704 0
M  V30 4 O 0.6272 3.2415 -1.1979 0
M  V30 5 O -1.6405 3.4322 -0.1669 0
M  V30 6 C -0.228 0.1762 0.4599 0
M  V30 7 C 0.8959 -0.5618 0.0595 0
M  V30 8 C -1.4048 -0.4655 0.8628 0
M  V30 9 O 1.9751 0.1745 -0.3581 0
M  V30 10 C 0.8334 -1.9568 0.0874 0
M  V30 11 C -1.4512 -1.8626 0.894 0
M  V30 12 C -2.6331 0.2724 1.2416 0
M  V30 13 C 3.1703 -0.5389 -0.6514 0
M  V30 14 C -0.333 -2.6034 0.5092 0
M  V30 15 O -2.7846 1.4759 1.0585 0
M  V30 16 H 1.2959 2.6914 -1.6411 0
M  V30 17 H -2.3592 2.9394 0.2953 0
M  V30 18 H 1.6722 -2.5736 -0.2195 0
M  V30 19 H -2.3526 -2.3881 1.2008 0
M  V30 20 H -3.442 -0.3327 1.6855 0
M  V30 21 H 3.5184 -1.105 0.2188 0
M  V30 22 H 3.9429 0.1938 -0.9028 0
M  V30 23 H 3.0345 -1.1905 -1.5205 0
M  V30 24 H -0.3712 -3.6908 0.5244 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 11 14
M  V30 16 1 4 16
M  V30 17 1 5 17
M  V30 18 1 10 18
M  V30 19 1 11 19
M  V30 20 1 12 20
M  V30 21 1 13 21
M  V30 22 1 13 22
M  V30 23 1 13 23
M  V30 24 1 14 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
5287488

>  <DATABASE_ID>
DB03306

>  <SMILES>
COC1=CC=CC(C=O)=C1OP(O)(O)=O

$$$$
DB03211
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.3217 -0.8849 -2.0927 0
M  V30 2 O -0.2132 -2.1969 -2.7922 0
M  V30 3 O 0.6073 0.2234 -2.7831 0
M  V30 4 O -1.7675 -0.225 -2.2788 0
M  V30 5 C 0.0492 -0.8281 -0.3576 0
M  V30 6 C -0.1228 0.5538 0.2623 0
M  V30 7 C 0.2932 0.5965 1.7071 0
M  V30 8 C -0.6214 0.0011 2.7174 0
M  V30 9 C 1.4237 1.1728 2.1434 0
M  V30 10 O -1.6778 -0.5386 2.4136 0
M  V30 11 H 0.6211 0.1471 -3.7551 0
M  V30 12 H -2.1558 -0.3943 -3.1567 0
M  V30 13 H 1.0806 -1.1723 -0.2176 0
M  V30 14 H -0.5964 -1.5519 0.1517 0
M  V30 15 H -1.1654 0.8803 0.1672 0
M  V30 16 H 0.4628 1.2804 -0.3144 0
M  V30 17 H -0.2918 0.0711 3.7679 0
M  V30 18 H 2.1179 1.6353 1.4469 0
M  V30 19 H 1.6972 1.2051 3.1938 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 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 8 17
M  V30 17 1 9 18
M  V30 18 1 9 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4628690

>  <DATABASE_ID>
DB03211

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

$$$$
DB03135
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.3212 0.1605 -2.0088 0
M  V30 2 O 0.6772 1.1301 -2.5398 0
M  V30 3 O -1.7573 0.3342 -2.694 0
M  V30 4 O 0.0333 -1.3428 -2.4336 0
M  V30 5 C -0.615 0.1134 -0.2655 0
M  V30 6 C 0.6717 -0.1111 0.5068 0
M  V30 7 N 0.4357 -0.201 1.9405 0
M  V30 8 O -0.1182 -1.4187 2.3694 0
M  V30 9 C 0.427 0.8494 2.8128 0
M  V30 10 O 0.7481 2.001 2.5476 0
M  V30 11 H -1.7072 0.5625 -3.6405 0
M  V30 12 H 0.3614 -1.4116 -3.3495 0
M  V30 13 H -1.0754 1.0566 0.0502 0
M  V30 14 H -1.3384 -0.6775 -0.0372 0
M  V30 15 H 1.1659 -1.0335 0.1842 0
M  V30 16 H 1.3577 0.722 0.3185 0
M  V30 17 H 0.6781 -1.9442 2.5728 0
M  V30 18 H 0.1069 0.5531 3.8255 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 2 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 8 17
M  V30 17 1 9 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
446273

>  <DATABASE_ID>
DB03135

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

$$$$
DB02980
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.519 4.2742 -2.0097 0
M  V30 2 P 1.4422 4.096 -1.9292 0
M  V30 3 S 0.5914 5.042 -3.5884 0
M  V30 4 O 0.9399 4.7732 -0.6838 0
M  V30 5 O 1.0519 2.5276 -1.9677 0
M  V30 6 C -0.2424 2.1636 -1.4981 0
M  V30 7 C -0.4701 0.6758 -1.7522 0 CFG=1
M  V30 8 O 0.3648 -0.1023 -0.8757 0
M  V30 9 C -1.9062 0.2465 -1.4762 0 CFG=1
M  V30 10 C -0.3325 -1.3138 -0.5658 0 CFG=2
M  V30 11 O -2.7418 0.3817 -2.6188 0
M  V30 12 C -1.754 -1.2115 -1.1068 0
M  V30 13 N -0.2052 -1.5785 0.8679 0
M  V30 14 C -0.8104 -0.7328 1.7878 0
M  V30 15 C 0.5728 -2.6467 1.2805 0
M  V30 16 O -1.5066 0.2385 1.501 0
M  V30 17 N -0.6067 -1.0448 3.1062 0
M  V30 18 C 0.7698 -2.9472 2.57 0
M  V30 19 C 0.1254 -2.0887 3.5887 0
M  V30 20 C 1.6038 -4.0866 3.0553 0
M  V30 21 O 0.2422 -2.3055 4.7897 0
M  V30 22 H 3.5459 5.4794 -1.4292 0
M  V30 23 H 0.8433 6.2807 -3.1493 0
M  V30 24 H -0.2919 2.3805 -0.4256 0
M  V30 25 H -0.993 2.7611 -2.0249 0
M  V30 26 H -0.1778 0.4322 -2.7817 0
M  V30 27 H -2.3572 0.8095 -0.654 0
M  V30 28 H 0.1775 -2.1149 -1.1152 0
M  V30 29 H -3.0531 1.3034 -2.6537 0
M  V30 30 H -1.8567 -1.8419 -1.9996 0
M  V30 31 H -2.5218 -1.5538 -0.4052 0
M  V30 32 H 1.0374 -3.2455 0.5015 0
M  V30 33 H -1.0437 -0.441 3.7843 0
M  V30 34 H 0.9987 -4.7801 3.6484 0
M  V30 35 H 2.4273 -3.7221 3.6782 0
M  V30 36 H 2.0403 -4.6525 2.2256 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 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 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 23 1 1 22
M  V30 24 1 3 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 12 30
M  V30 32 1 12 31
M  V30 33 1 15 32
M  V30 34 1 17 33
M  V30 35 1 20 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444291

>  <DATABASE_ID>
DB02980

>  <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(S)=S)O1

$$$$
DB03293
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.5003 -3.0815 1.0263 0
M  V30 2 C -1.2039 -1.897 0.9169 0
M  V30 3 N -1.7783 -0.9219 1.7033 0
M  V30 4 N -0.2769 -1.4619 8.0E-4 0
M  V30 5 C -1.5093 0.4291 1.6525 0
M  V30 6 C 0.046 -0.1542 -0.1152 0
M  V30 7 O -2.0482 1.2575 2.375 0
M  V30 8 C -0.5096 0.7898 0.6455 0
M  V30 9 N 0.9393 0.4391 -0.9674 0
M  V30 10 N -0.0038 2.0129 0.3188 0
M  V30 11 C 0.9345 1.8383 -0.7166 0
M  V30 12 C 1.755 -0.2078 -1.9545 0
M  V30 13 O 1.5863 2.7091 -1.2615 0
M  V30 14 H -2.4606 -1.2295 2.3798 0
M  V30 15 H 0.1554 -2.1624 -0.5851 0
M  V30 16 H -0.253 2.8952 0.7406 0
M  V30 17 H 2.4072 -0.9341 -1.4613 0
M  V30 18 H 1.1099 -0.7213 -2.673 0
M  V30 19 H 2.3697 0.525 -2.4839 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 6 8
M  V30 14 1 10 11
M  V30 15 1 3 14
M  V30 16 1 4 15
M  V30 17 1 10 16
M  V30 18 1 12 17
M  V30 19 1 12 18
M  V30 20 1 12 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
108714

>  <DATABASE_ID>
DB03293

>  <SMILES>
CN1C(=O)NC2=C1NC(=O)NC2=O

$$$$
DB03292
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.5266 -0.2409 0.8032 0
M  V30 2 O -1.2932 -0.8765 2.1298 0
M  V30 3 O -3.0272 -0.4721 0.292 0
M  V30 4 O -1.4912 1.3577 0.8742 0
M  V30 5 C -0.4808 -0.7014 -0.5536 0
M  V30 6 C 0.9952 -0.6608 -0.1915 0 CFG=1
M  V30 7 N 1.811 -1.1303 -1.3428 0
M  V30 8 C 1.4037 0.7582 0.2106 0
M  V30 9 O 1.4439 1.2075 1.3436 0
M  V30 10 O 1.718 1.5386 -0.8477 0
M  V30 11 H -3.6857 -0.4187 1.0092 0
M  V30 12 H -1.838 1.7066 1.7172 0
M  V30 13 H -0.696 -0.0476 -1.4074 0
M  V30 14 H -0.75 -1.7204 -0.8569 0
M  V30 15 H 1.2014 -1.3194 0.659 0
M  V30 16 H 1.7664 -0.4035 -2.0642 0
M  V30 17 H 2.7914 -1.1463 -1.0577 0
M  V30 18 H 1.9104 2.4112 -0.4428 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 3 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 5 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 10 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446873

>  <DATABASE_ID>
DB03292

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

$$$$
DB02986
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4716 0.0865 0.8654 0
M  V30 2 O -2.0828 -1.17 0.4941 0
M  V30 3 O -2.115 1.0131 1.7673 0
M  V30 4 N 0.0534 -0.2317 1.4854 0
M  V30 5 C -1.2653 0.9653 -0.6668 0
M  V30 6 C 0.8579 -1.2547 0.8118 0
M  V30 7 S -0.3346 2.4 -0.5984 0
M  V30 8 C -1.7151 0.7117 -1.9482 0
M  V30 9 C 0.9422 -2.4587 1.6944 0
M  V30 10 C -0.5314 2.6921 -2.272 0
M  V30 11 C -1.2907 1.7072 -2.8742 0
M  V30 12 S 2.2756 -2.6638 2.7524 0
M  V30 13 C 0.0443 -3.5031 1.806 0
M  V30 14 S 0.2344 4.1612 -2.9183 0
M  V30 15 C 1.6571 -4.1409 3.3503 0
M  V30 16 C 0.4579 -4.4746 2.7625 0
M  V30 17 O 0.5013 3.8488 -4.3024 0
M  V30 18 O -0.6163 5.2474 -2.4981 0
M  V30 19 N 1.7188 4.3516 -2.1638 0
M  V30 20 H 0.0325 -0.3081 2.5033 0
M  V30 21 H 0.4546 -1.5216 -0.1707 0
M  V30 22 H 1.8523 -0.8327 0.6252 0
M  V30 23 H -2.326 -0.1488 -2.1982 0
M  V30 24 H -1.5312 1.7158 -3.9319 0
M  V30 25 H -0.8739 -3.5656 1.2316 0
M  V30 26 H 2.2003 -4.693 4.1054 0
M  V30 27 H -0.0981 -5.3714 3.008 0
M  V30 28 H 1.6296 4.5504 -1.1689 0
M  V30 29 H 2.3895 3.6308 -2.4195 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 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 2 14 18
M  V30 18 1 14 19
M  V30 19 2 10 11
M  V30 20 2 15 16
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 6 22
M  V30 24 1 8 23
M  V30 25 1 11 24
M  V30 26 1 13 25
M  V30 27 1 15 26
M  V30 28 1 16 27
M  V30 29 1 19 28
M  V30 30 1 19 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4293

>  <DATABASE_ID>
DB02986

>  <SMILES>
NS(=O)(=O)C1=CC=C(S1)S(=O)(=O)NCC1=CC=CS1

$$$$
DB03349
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.4952 4.3807 -2.3126 0
M  V30 2 C 0.2457 2.491 -2.4988 0
M  V30 3 N 0.3693 1.9009 -3.6698 0
M  V30 4 N -0.0828 1.5993 -1.5048 0
M  V30 5 C 0.1021 0.5731 -3.4282 0
M  V30 6 C -0.1973 0.3649 -2.092 0
M  V30 7 C -0.3012 1.9095 -0.1066 0 CFG=2
M  V30 8 C 0.0711 -0.5516 -4.2694 0
M  V30 9 N -0.5323 -0.8014 -1.5135 0
M  V30 10 O 0.5479 1.0635 0.7002 0
M  V30 11 C -1.7484 1.7205 0.3601 0 CFG=2
M  V30 12 N -0.2425 -1.7509 -3.731 0
M  V30 13 N 0.3428 -0.4897 -5.6162 0
M  V30 14 C -0.5148 -1.8088 -2.4108 0
M  V30 15 C -0.2623 0.514 1.7584 0 CFG=1
M  V30 16 O -2.1574 2.8352 1.1731 0
M  V30 17 C -1.6867 0.4648 1.2172 0 CFG=1
M  V30 18 C 0.2626 -0.8644 2.1483 0
M  V30 19 O -2.6873 0.5134 2.2345 0
M  V30 20 O 1.5034 -0.7202 2.8252 0
M  V30 21 P 2.2423 -2.0683 3.2591 0
M  V30 22 O 2.4988 -3.0829 2.203 0
M  V30 23 O 1.3767 -2.6017 4.49 0
M  V30 24 O 3.5527 -1.5359 3.9953 0
M  V30 25 H 0.0314 2.9345 0.0782 0
M  V30 26 H -2.4774 1.6423 -0.4523 0
M  V30 27 H 0.3125 -1.3435 -6.1495 0
M  V30 28 H 0.5899 0.3973 -6.0307 0
M  V30 29 H -0.7533 -2.7956 -2.0236 0
M  V30 30 H -0.1877 1.1924 2.6181 0
M  V30 31 H -2.7943 2.4581 1.8181 0
M  V30 32 H -1.8554 -0.4242 0.6032 0
M  V30 33 H 0.4216 -1.4811 1.2574 0
M  V30 34 H -0.4423 -1.3696 2.8163 0
M  V30 35 H -2.6535 -0.3246 2.7307 0
M  V30 36 H 1.7793 -3.404 4.8673 0
M  V30 37 H 4.2063 -1.2098 3.3502 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 5 6
M  V30 25 1 12 14
M  V30 26 1 15 17
M  V30 27 1 7 25
M  V30 28 1 11 26
M  V30 29 1 13 27
M  V30 30 1 13 28
M  V30 31 1 14 29
M  V30 32 1 15 30
M  V30 33 1 16 31
M  V30 34 1 17 32
M  V30 35 1 18 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 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
168120

>  <DATABASE_ID>
DB03349

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

$$$$
DB02630
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 -2.1521 -1.2749 -1.9128 0
M  V30 2 O -2.7434 -0.8746 -3.2147 0
M  V30 3 O -1.5394 -0.1237 -0.9895 0
M  V30 4 O -3.1592 -2.0226 -0.9307 0
M  V30 5 O -0.9623 -2.3384 -2.016 0
M  V30 6 C -0.5079 0.692 -1.5289 0
M  V30 7 C 0.8656 0.2452 -1.0165 0 CFG=2
M  V30 8 O 1.2994 -0.9473 -1.702 0
M  V30 9 C 0.9255 -0.058 0.4942 0 CFG=1
M  V30 10 O 2.2909 -0.4094 0.8066 0
M  V30 11 C 0.5206 1.1289 1.3766 0 CFG=2
M  V30 12 O 1.4217 2.228 1.1458 0
M  V30 13 C 0.5766 0.7867 2.8699 0
M  V30 14 O 0.1415 1.9186 3.6274 0
M  V30 15 H -3.9981 -1.534 -0.8396 0
M  V30 16 H -1.2431 -3.0976 -2.564 0
M  V30 17 H -0.712 1.7215 -1.2188 0
M  V30 18 H -0.5378 0.6611 -2.6236 0
M  V30 19 H 1.6097 1.0061 -1.278 0
M  V30 20 H 0.557 -1.5912 -1.6845 0
M  V30 21 H 0.3167 -0.9387 0.7297 0
M  V30 22 H 2.5779 -0.9905 0.0706 0
M  V30 23 H -0.4845 1.4867 1.1325 0
M  V30 24 H 2.3185 1.8361 1.2005 0
M  V30 25 H -0.0764 -0.0567 3.1111 0
M  V30 26 H 1.5959 0.5552 3.1947 0
M  V30 27 H 0.5837 2.6898 3.2207 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 4 15
M  V30 15 1 5 16
M  V30 16 1 6 17
M  V30 17 1 6 18
M  V30 18 1 7 19
M  V30 19 1 8 20
M  V30 20 1 9 21
M  V30 21 1 10 22
M  V30 22 1 11 23
M  V30 23 1 12 24
M  V30 24 1 13 25
M  V30 25 1 13 26
M  V30 26 1 14 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448027

>  <DATABASE_ID>
DB02630

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

$$$$
DB03101
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.7589 0.3242 1.1353 0
M  V30 2 O 3.6245 0.7535 0.0047 0
M  V30 3 O 1.3004 0.975 1.2111 0
M  V30 4 O 2.4685 -1.2417 1.2261 0
M  V30 5 O 3.3565 0.6252 2.5841 0
M  V30 6 C 0.5554 0.8818 0.0193 0 CFG=1
M  V30 7 O 0.3737 -0.4905 -0.3767 0
M  V30 8 C -0.8386 1.4709 0.2392 0 CFG=2
M  V30 9 C -1.0301 -0.6813 -0.6766 0 CFG=1
M  V30 10 O -1.3677 1.1395 1.5391 0
M  V30 11 C -1.6379 0.7137 -0.8016 0 CFG=1
M  V30 12 C -1.1931 -1.5106 -1.9496 0
M  V30 13 O -3.0301 0.7252 -0.522 0
M  V30 14 O -0.6772 -2.8291 -1.7628 0
M  V30 15 H 1.9432 -1.5341 0.4504 0
M  V30 16 H 4.2691 0.294 2.6556 0
M  V30 17 H 1.0679 1.4015 -0.7985 0
M  V30 18 H -0.8771 2.5584 0.137 0
M  V30 19 H -1.464 -1.2332 0.1668 0
M  V30 20 H -0.6082 1.1977 2.1557 0
M  V30 21 H -1.465 1.1334 -1.7992 0
M  V30 22 H -2.2445 -1.5923 -2.2424 0
M  V30 23 H -0.631 -1.0643 -2.7759 0
M  V30 24 H -3.1002 0.788 0.4552 0
M  V30 25 H -1.2066 -3.2567 -1.0675 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 9 11
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 12 22
M  V30 23 1 12 23
M  V30 24 1 13 24
M  V30 25 1 14 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
439236

>  <DATABASE_ID>
DB03101

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

$$$$
DB02616
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3843 -1.3843 -0.4884 0
M  V30 2 C -0.1832 -2.5129 -0.0544 0
M  V30 3 C -0.6327 -0.1321 0.4067 0
M  V30 4 C -0.1503 -4.0162 -0.5092 0
M  V30 5 C 0.7791 -1.9535 0.7571 0
M  V30 6 C 0.5212 -0.5771 1.0233 0
M  V30 7 C -1.2308 1.2453 0.4476 0
M  V30 8 N 0.8699 -4.8567 -0.101 0
M  V30 9 C -1.101 -4.5939 -1.3196 0
M  V30 10 N -0.4338 2.236 -0.2368 0
M  V30 11 C 0.701 -6.072 -0.5939 0
M  V30 12 S -0.7153 -6.2386 -1.5808 0
M  V30 13 C -0.6854 3.554 -0.2752 0
M  V30 14 N 1.4749 -7.177 -0.4328 0
M  V30 15 N 0.0298 4.4518 -0.9081 0
M  V30 16 N -1.7518 4.1362 0.3606 0
M  V30 17 C 2.5386 -7.1006 0.2949 0
M  V30 18 C -0.5909 5.6547 -0.6759 0
M  V30 19 C -1.7166 5.4859 0.121 0
M  V30 20 N 3.0386 -6.0465 0.9707 0
M  V30 21 N 3.3147 -8.1905 0.4593 0
M  V30 22 C -0.2502 6.9421 -1.1151 0
M  V30 23 C -2.5435 6.5389 0.5178 0
M  V30 24 C -1.0613 8.0185 -0.7326 0
M  V30 25 C -2.1876 7.8168 0.0699 0
M  V30 26 H 1.6299 -2.5036 1.1401 0
M  V30 27 H 1.1538 0.0578 1.6333 0
M  V30 28 H -1.3397 1.5271 1.5034 0
M  V30 29 H -2.2416 1.2341 0.0205 0
M  V30 30 H -1.9807 -4.1515 -1.7626 0
M  V30 31 H 0.3632 1.8979 -0.7681 0
M  V30 32 H -2.4449 3.6554 0.9086 0
M  V30 33 H 2.5251 -5.1708 0.8952 0
M  V30 34 H 3.9894 -6.0133 1.2964 0
M  V30 35 H 4.0168 -8.2442 1.178 0
M  V30 36 H 3.0209 -9.0458 0.0072 0
M  V30 37 H 0.6247 7.0899 -1.7377 0
M  V30 38 H -3.4177 6.3836 1.1402 0
M  V30 39 H -0.8086 9.0222 -1.0665 0
M  V30 40 H -2.8007 8.6706 0.3521 0
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 1 4 8
M  V30 8 2 4 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 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 22 24
M  V30 24 2 23 25
M  V30 25 1 5 6
M  V30 26 1 11 12
M  V30 27 2 18 19
M  V30 28 1 24 25
M  V30 29 1 5 26
M  V30 30 1 6 27
M  V30 31 1 7 28
M  V30 32 1 7 29
M  V30 33 1 9 30
M  V30 34 1 10 31
M  V30 35 1 16 32
M  V30 36 1 20 33
M  V30 37 1 20 34
M  V30 38 1 21 35
M  V30 39 1 21 36
M  V30 40 1 22 37
M  V30 41 1 23 38
M  V30 42 1 24 39
M  V30 43 1 25 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447339

>  <DATABASE_ID>
DB02616

>  <SMILES>
NC(N)=NC1=NC(=CS1)C1=CC=C(CNC2=NC3=C(N2)C=CC=C3)S1

$$$$
DB03247
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 P -2.8293 -5.1782 -1.5351 0
M  V30 2 O -3.3616 -5.2637 -2.9204 0
M  V30 3 O -2.2061 -3.7856 -1.0684 0
M  V30 4 O -3.9239 -5.5212 -0.4264 0
M  V30 5 O -1.6931 -6.2655 -1.2333 0
M  V30 6 C -1.5395 -3.7089 0.1814 0
M  V30 7 C -0.016 -3.6147 -0.0047 0 CFG=1
M  V30 8 O 0.4937 -4.7817 -0.6853 0
M  V30 9 C 0.4831 -2.3904 -0.8069 0 CFG=1
M  V30 10 O 0.2244 -2.569 -2.2039 0
M  V30 11 C -0.0805 -1.0435 -0.324 0 CFG=1
M  V30 12 O 0.1875 -0.9081 1.0781 0
M  V30 13 C 0.5308 0.1212 -1.1337 0
M  V30 14 N 0.1136 1.4358 -0.6007 0
M  V30 15 C -1.11 1.9796 -0.983 0
M  V30 16 C 0.9646 2.1845 0.243 0
M  V30 17 N -2.0 1.3119 -1.6508 0
M  V30 18 C -1.4072 3.4082 -0.593 0
M  V30 19 C 0.5873 3.4998 0.5991 0
M  V30 20 C 2.1639 1.6875 0.783 0
M  V30 21 C -3.2012 1.8434 -2.0246 0
M  V30 22 N -0.6018 4.1024 0.1514 0
M  V30 23 C -2.6862 4.0268 -1.0859 0
M  V30 24 C 1.4038 4.2701 1.4357 0
M  V30 25 C 2.986 2.4592 1.6283 0
M  V30 26 O -4.0613 1.1722 -2.5857 0
M  V30 27 N -3.4763 3.1562 -1.7707 0
M  V30 28 O -2.9825 5.1917 -0.878 0
M  V30 29 C 2.6042 3.7698 1.9535 0
M  V30 30 C 4.2567 1.8587 2.1688 0
M  V30 31 C 3.4417 4.6402 2.8491 0
M  V30 32 H -4.7836 -5.1254 -0.6649 0
M  V30 33 H -1.9036 -7.0907 -1.7128 0
M  V30 34 H -1.9269 -2.8404 0.7219 0
M  V30 35 H -1.7787 -4.5899 0.788 0
M  V30 36 H 0.4438 -3.6015 0.9901 0
M  V30 37 H -0.1982 -5.4773 -0.6674 0
M  V30 38 H 1.5767 -2.3743 -0.7081 0
M  V30 39 H 0.3898 -3.5206 -2.3664 0
M  V30 40 H -1.1676 -1.0223 -0.4566 0
M  V30 41 H -0.1074 -0.0119 1.3282 0
M  V30 42 H 0.2112 0.0431 -2.1813 0
M  V30 43 H 1.6214 0.0358 -1.1783 0
M  V30 44 H 2.4843 0.6696 0.5778 0
M  V30 45 H 1.0818 5.281 1.681 0
M  V30 46 H -4.366 3.4946 -2.1034 0
M  V30 47 H 5.123 2.4369 1.832 0
M  V30 48 H 4.2323 1.8392 3.2631 0
M  V30 49 H 4.3948 0.8282 1.8248 0
M  V30 50 H 4.4423 4.7721 2.4253 0
M  V30 51 H 3.0023 5.6365 2.9677 0
M  V30 52 H 3.5223 4.1938 3.8453 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 22
M  V30 32 1 23 27
M  V30 33 1 25 29
M  V30 34 1 4 32
M  V30 35 1 5 33
M  V30 36 1 6 34
M  V30 37 1 6 35
M  V30 38 1 7 36
M  V30 39 1 8 37
M  V30 40 1 9 38
M  V30 41 1 10 39
M  V30 42 1 11 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 13 43
M  V30 46 1 20 44
M  V30 47 1 24 45
M  V30 48 1 27 46
M  V30 49 1 30 47
M  V30 50 1 30 48
M  V30 51 1 30 49
M  V30 52 1 31 50
M  V30 53 1 31 51
M  V30 54 1 31 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
643976

>  <DATABASE_ID>
DB03247

>  <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

$$$$
DB02907
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 P -1.5081 0.7141 -1.1111 0
M  V30 2 O -1.8805 1.5402 -2.2948 0
M  V30 3 O 0.0594 0.553 -0.8023 0
M  V30 4 O -2.1548 1.2685 0.243 0
M  V30 5 O -2.1034 -0.7679 -1.1808 0
M  V30 6 C 0.5764 -0.1829 0.2308 0
M  V30 7 C 1.8855 -0.2602 0.4715 0
M  V30 8 N 2.4916 -0.9592 1.4639 0
M  V30 9 H -2.0969 2.2407 0.2794 0
M  V30 10 H -2.9487 -0.7719 -1.6638 0
M  V30 11 H -0.1808 -0.6867 0.8171 0
M  V30 12 H 2.5828 0.276 -0.1699 0
M  V30 13 H 1.9423 -1.5109 2.1125 0
M  V30 14 H 3.5022 -0.9648 1.5398 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
6120722

>  <DATABASE_ID>
DB02907

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

$$$$
DB03298
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 P 1.2195 -2.1146 -0.0812 0
M  V30 2 O 2.4181 -1.706 0.7057 0
M  V30 3 O 0.4614 -1.0034 -0.9455 0
M  V30 4 O 1.5654 -3.2494 -1.156 0
M  V30 5 O 0.0965 -2.85 0.7859 0
M  V30 6 C -0.0886 0.1396 -0.4397 0
M  V30 7 C -0.771 0.9451 -1.3533 0
M  V30 8 C 0.001 0.5283 0.8952 0
M  V30 9 C -1.3649 2.1364 -0.9347 0
M  V30 10 C -0.5934 1.7219 1.3136 0
M  V30 11 C -1.2757 2.525 0.4003 0
M  V30 12 H 2.3876 -3.0339 -1.6324 0
M  V30 13 H 0.4895 -3.5325 1.3569 0
M  V30 14 H -0.8438 0.6436 -2.3949 0
M  V30 15 H 0.5267 -0.0712 1.6318 0
M  V30 16 H -1.8966 2.7591 -1.6493 0
M  V30 17 H -0.5225 2.0251 2.3553 0
M  V30 18 H -1.7372 3.4524 0.7298 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 12 1 4 12
M  V30 13 1 5 13
M  V30 14 1 7 14
M  V30 15 1 8 15
M  V30 16 1 9 16
M  V30 17 1 10 17
M  V30 18 1 11 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
12793

>  <DATABASE_ID>
DB03298

>  <SMILES>
OP(O)(=O)OC1=CC=CC=C1

$$$$
DB02898
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.7466 -5.0877 -1.5083 0
M  V30 2 C -1.7243 -3.9639 -1.0405 0
M  V30 3 N -0.6144 -3.3506 -0.499 0
M  V30 4 C -2.8956 -3.0266 -0.8948 0
M  V30 5 C -0.921 -2.0708 0.08 0 CFG=2
M  V30 6 C -2.2206 -1.6846 -0.6231 0
M  V30 7 C 0.1886 -1.032 -0.0878 0
M  V30 8 O -0.2271 0.1866 0.5374 0
M  V30 9 C 0.7187 1.1844 0.4391 0
M  V30 10 N 1.8946 0.9779 -0.1825 0
M  V30 11 C 0.4829 2.4223 0.9783 0
M  V30 12 C 2.7772 1.9908 -0.2459 0
M  V30 13 N -0.5456 3.0027 1.6614 0
M  V30 14 C 1.4433 3.4049 0.8689 0
M  V30 15 N 2.6205 3.2177 0.2524 0
M  V30 16 N 3.9542 1.7313 -0.8889 0
M  V30 17 C -0.1757 4.2917 1.9348 0
M  V30 18 N 1.0233 4.5638 1.4673 0
M  V30 19 H 0.2616 -3.8537 -0.4191 0
M  V30 20 H -3.5039 -3.3491 -0.0444 0
M  V30 21 H -3.4985 -3.0038 -1.8054 0
M  V30 22 H -1.1215 -2.2328 1.1467 0
M  V30 23 H -2.0139 -1.185 -1.5782 0
M  V30 24 H -2.8452 -1.0159 -0.0231 0
M  V30 25 H 0.3858 -0.8684 -1.1556 0
M  V30 26 H 1.1026 -1.4092 0.3895 0
M  V30 27 H -1.4176 2.5604 1.9168 0
M  V30 28 H 4.6253 2.4778 -0.9513 0
M  V30 29 H 4.0972 0.8184 -1.2809 0
M  V30 30 H -0.816 4.9789 2.4729 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 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 1 11 13
M  V30 13 2 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 5 6
M  V30 19 1 14 15
M  V30 20 2 17 18
M  V30 21 1 3 19
M  V30 22 1 4 20
M  V30 23 1 4 21
M  V30 24 1 5 22
M  V30 25 1 6 23
M  V30 26 1 6 24
M  V30 27 1 7 25
M  V30 28 1 7 26
M  V30 29 1 13 27
M  V30 30 1 16 28
M  V30 31 1 16 29
M  V30 32 1 17 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445966

>  <DATABASE_ID>
DB02898

>  <SMILES>
NC1=NC2=C(N=CN2)C(OC[C@H]2CCC(=O)N2)=N1

$$$$
DB03042
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.0543 -0.7227 0.1605 0
M  V30 2 O -3.7879 -1.4879 -0.8844 0
M  V30 3 O -1.4662 -0.9318 0.2346 0
M  V30 4 O -3.2429 0.8586 0.0942 0
M  V30 5 O -3.5271 -1.0367 1.653 0
M  V30 6 C -0.7411 -0.8161 -0.979 0
M  V30 7 C -0.0679 0.5548 -1.1025 0 CFG=1
M  V30 8 O -1.1076 1.5612 -1.1878 0
M  V30 9 C 0.8922 0.9568 0.0421 0 CFG=1
M  V30 10 O 0.1055 1.5988 1.0757 0
M  V30 11 C 1.744 -0.1543 0.666 0 CFG=2
M  V30 12 O 2.4274 0.4281 1.7938 0
M  V30 13 C 2.7438 -0.7211 -0.3354 0
M  V30 14 O 2.5912 -0.8469 -1.5379 0
M  V30 15 O 3.8785 -1.1454 0.2675 0
M  V30 16 H -2.8341 1.2181 -0.7238 0
M  V30 17 H -4.4967 -0.9944 1.7171 0
M  V30 18 H -0.0023 -1.6219 -1.0047 0
M  V30 19 H -1.4135 -0.9717 -1.8303 0
M  V30 20 H 0.4731 0.5793 -2.0544 0
M  V30 21 H -1.0355 2.0352 -0.3218 0
M  V30 22 H 1.5476 1.7551 -0.3297 0
M  V30 23 H 0.6883 1.615 1.8652 0
M  V30 24 H 1.1316 -0.9686 1.0634 0
M  V30 25 H 3.1419 -0.2017 2.0198 0
M  V30 26 H 4.4332 -1.4936 -0.4644 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 4 16
M  V30 16 1 5 17
M  V30 17 1 6 18
M  V30 18 1 6 19
M  V30 19 1 7 20
M  V30 20 1 8 21
M  V30 21 1 9 22
M  V30 22 1 10 23
M  V30 23 1 11 24
M  V30 24 1 12 25
M  V30 25 1 15 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
191445

>  <DATABASE_ID>
DB03042

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

$$$$
DB02609
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.9608 -0.2398 -0.6396 0
M  V30 2 O 2.9195 -1.1983 -1.7753 0
M  V30 3 O 1.6707 -0.1811 0.3055 0
M  V30 4 O 4.1489 -0.5059 0.3896 0
M  V30 5 O 3.2195 1.2767 -1.0547 0
M  V30 6 C 0.4255 0.0741 -0.3397 0
M  V30 7 C -0.6519 0.1786 0.744 0 CFG=1
M  V30 8 O -0.2944 1.2443 1.6494 0
M  V30 9 C -2.0484 0.463 0.1609 0 CFG=2
M  V30 10 N -3.0131 0.8233 1.2367 0
M  V30 11 C -2.5479 -0.7736 -0.5772 0
M  V30 12 O -3.0452 -1.7702 -0.0755 0
M  V30 13 O -2.3408 -0.7104 -1.9081 0
M  V30 14 H 4.2122 -1.4501 0.6212 0
M  V30 15 H 3.9879 1.3537 -1.6477 0
M  V30 16 H 0.506 1.0165 -0.8918 0
M  V30 17 H 0.2172 -0.7424 -1.0364 0
M  V30 18 H -0.6586 -0.7408 1.3428 0
M  V30 19 H 0.6568 1.1241 1.8395 0
M  V30 20 H -2.0172 1.3166 -0.5253 0
M  V30 21 H -3.174 -0.0072 1.8106 0
M  V30 22 H -2.5142 1.4732 1.8545 0
M  V30 23 H -2.7428 -1.5373 -2.2509 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 10 22
M  V30 22 1 13 23
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>
440901

>  <DATABASE_ID>
DB02609

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

$$$$
DB03200
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 P 2.2875 -3.2691 -0.0816 0
M  V30 2 O 2.0267 -4.732 -0.1249 0
M  V30 3 O 1.7783 -2.4025 -1.3284 0
M  V30 4 O 1.6521 -2.5313 1.1814 0
M  V30 5 O 3.8248 -2.8742 0.0533 0
M  V30 6 C 0.4554 -2.6141 -1.7911 0
M  V30 7 C -0.4311 -1.4062 -1.4815 0 CFG=1
M  V30 8 O -0.5475 -1.275 -0.0386 0
M  V30 9 C 0.1144 -0.0839 -2.0265 0 CFG=1
M  V30 10 C -0.0464 0.034 0.3445 0 CFG=1
M  V30 11 O -0.9594 0.7973 -2.3921 0
M  V30 12 C 0.8126 0.5239 -0.8248 0 CFG=2
M  V30 13 N -1.1626 0.8867 0.7292 0
M  V30 14 O 0.9618 1.933 -0.9351 0
M  V30 15 C -1.0787 2.0237 1.4937 0
M  V30 16 C -2.492 0.6711 0.476 0
M  V30 17 C -2.3905 2.4385 1.6542 0
M  V30 18 C -0.0553 2.7526 2.0625 0
M  V30 19 N -3.2563 1.5941 1.0171 0
M  V30 20 N -2.7449 3.5307 2.3547 0
M  V30 21 N -0.3854 3.8488 2.7764 0
M  V30 22 C -1.6925 4.1719 2.8786 0
M  V30 23 H 0.7147 -2.7763 1.3069 0
M  V30 24 H 4.2817 -3.4461 0.6951 0
M  V30 25 H 0.5021 -2.7801 -2.8718 0
M  V30 26 H 0.0311 -3.5125 -1.3297 0
M  V30 27 H -1.4386 -1.602 -1.8655 0
M  V30 28 H 0.7663 -0.1833 -2.8992 0
M  V30 29 H 0.5584 -0.0899 1.2495 0
M  V30 30 H -1.3323 0.4866 -3.2378 0
M  V30 31 H 1.8141 0.0909 -0.7278 0
M  V30 32 H 0.1704 2.2498 -1.4212 0
M  V30 33 H -2.8529 -0.1702 -0.1004 0
M  V30 34 H 0.9958 2.5118 1.9703 0
M  V30 35 H -1.917 5.0626 3.4576 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 10 12
M  V30 23 1 17 19
M  V30 24 1 21 22
M  V30 25 1 4 23
M  V30 26 1 5 24
M  V30 27 1 6 25
M  V30 28 1 6 26
M  V30 29 1 7 27
M  V30 30 1 9 28
M  V30 31 1 10 29
M  V30 32 1 11 30
M  V30 33 1 12 31
M  V30 34 1 14 32
M  V30 35 1 16 33
M  V30 36 1 18 34
M  V30 37 1 22 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446857

>  <DATABASE_ID>
DB03200

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

$$$$
DB02992
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 P 4.6935 -1.5357 -1.5357 0
M  V30 2 O 5.8723 -1.7486 -0.6556 0
M  V30 3 O 3.6031 -0.467 -1.0579 0
M  V30 4 O 5.0657 -1.0342 -3.0031 0
M  V30 5 O 3.8482 -2.8509 -1.848 0
M  V30 6 C 3.0683 -0.651 0.2519 0
M  V30 7 C 1.8797 0.3039 0.4091 0 CFG=1
M  V30 8 O 0.9428 0.0358 -0.6425 0
M  V30 9 C 1.1902 0.1536 1.7734 0 CFG=1
M  V30 10 O 2.1765 0.1831 2.8201 0
M  V30 11 C 0.1521 1.2557 2.0776 0 CFG=2
M  V30 12 O -0.3369 1.0361 3.4271 0
M  V30 13 C -1.0374 1.4079 1.104 0 CFG=2
M  V30 14 O -1.8502 2.4945 1.5843 0
M  V30 15 C -1.9003 0.1267 0.9701 0
M  V30 16 N -3.1072 0.2495 0.1436 0
M  V30 17 C -2.8035 0.6657 -1.2385 0
M  V30 18 P -4.2556 0.2825 -2.2373 0
M  V30 19 O -4.1638 0.4435 -3.7183 0
M  V30 20 O -5.5029 1.0794 -1.622 0
M  V30 21 O -4.6523 -1.2277 -1.8407 0
M  V30 22 H 5.7124 -0.306 -2.9722 0
M  V30 23 H 4.4286 -3.5765 -2.1391 0
M  V30 24 H 2.7371 -1.6902 0.3538 0
M  V30 25 H 3.8536 -0.4439 0.985 0
M  V30 26 H 2.2345 1.3325 0.2725 0
M  V30 27 H 1.4812 -0.0528 -1.4557 0
M  V30 28 H 0.7046 -0.8266 1.8421 0
M  V30 29 H 1.7135 0.4857 3.6286 0
M  V30 30 H 0.6701 2.2212 2.1392 0
M  V30 31 H -0.7266 0.1448 3.4723 0
M  V30 32 H -0.6667 1.7209 0.1242 0
M  V30 33 H -2.0781 2.2822 2.508 0
M  V30 34 H -2.2542 -0.1645 1.9653 0
M  V30 35 H -1.2942 -0.7046 0.5954 0
M  V30 36 H -3.5938 -0.6514 0.101 0
M  V30 37 H -2.5919 1.7368 -1.2947 0
M  V30 38 H -1.9584 0.1 -1.6437 0
M  V30 39 H -6.2865 1.0769 -2.1986 0
M  V30 40 H -5.3113 -1.6039 -2.4521 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 4 22
M  V30 22 1 5 23
M  V30 23 1 6 24
M  V30 24 1 6 25
M  V30 25 1 7 26
M  V30 26 1 8 27
M  V30 27 1 9 28
M  V30 28 1 10 29
M  V30 29 1 11 30
M  V30 30 1 12 31
M  V30 31 1 13 32
M  V30 32 1 14 33
M  V30 33 1 15 34
M  V30 34 1 15 35
M  V30 35 1 16 36
M  V30 36 1 17 37
M  V30 37 1 17 38
M  V30 38 1 20 39
M  V30 39 1 21 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447811

>  <DATABASE_ID>
DB02992

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

$$$$
DB02644
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.133 0.4567 -5.8745 0
M  V30 2 C -2.3994 0.2874 -4.6952 0
M  V30 3 O -3.6698 0.3737 -4.2552 0
M  V30 4 C -1.4019 -0.0518 -3.581 0 CFG=1
M  V30 5 N -0.0547 -0.2702 -4.1536 0
M  V30 6 C -1.3539 1.073 -2.5372 0
M  V30 7 C -0.3996 0.7686 -1.3774 0
M  V30 8 C -0.4139 1.8801 -0.3353 0
M  V30 9 N 0.5868 1.6504 0.7212 0
M  V30 10 C 0.4921 0.7504 1.7235 0
M  V30 11 N 1.52 0.6454 2.5942 0 CHG=1
M  V30 12 N -0.6018 -0.0141 1.8583 0
M  V30 13 C 1.5905 -0.2795 3.7381 0
M  V30 14 C 1.9028 -1.7033 3.297 0
M  V30 15 C 2.002 -2.6456 4.4845 0
M  V30 16 H -4.1927 0.5615 -5.0657 0
M  V30 17 H -1.7262 -0.9907 -3.118 0
M  V30 18 H -0.1186 -1.0432 -4.8236 0
M  V30 19 H 0.1687 0.5305 -4.754 0
M  V30 20 H -2.3611 1.2378 -2.1333 0
M  V30 21 H -1.061 2.0161 -3.0179 0
M  V30 22 H -0.6742 -0.1856 -0.9146 0
M  V30 23 H 0.6258 0.6514 -1.7471 0
M  V30 24 H -0.1619 2.8385 -0.8035 0
M  V30 25 H -1.3982 2.0056 0.1286 0
M  V30 26 H 1.4055 2.2452 0.7059 0
M  V30 27 H 2.2922 1.2899 2.4822 0
M  V30 28 H -0.6875 -0.6885 2.6054 0
M  V30 29 H -1.3824 0.063 1.2225 0
M  V30 30 H 2.3831 0.0924 4.3976 0
M  V30 31 H 0.6552 -0.2136 4.3047 0
M  V30 32 H 1.1331 -2.0681 2.6086 0
M  V30 33 H 2.8477 -1.7144 2.7411 0
M  V30 34 H 2.232 -3.6604 4.1452 0
M  V30 35 H 2.7938 -2.3297 5.1714 0
M  V30 36 H 1.0584 -2.6781 5.0388 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 3 16
M  V30 16 1 4 17
M  V30 17 1 5 18
M  V30 18 1 5 19
M  V30 19 1 6 20
M  V30 20 1 6 21
M  V30 21 1 7 22
M  V30 22 1 7 23
M  V30 23 1 8 24
M  V30 24 1 8 25
M  V30 25 1 9 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 14 32
M  V30 32 1 14 33
M  V30 33 1 15 34
M  V30 34 1 15 35
M  V30 35 1 15 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>
5287494

>  <DATABASE_ID>
DB02644

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

$$$$
DB02894
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.0873 -0.1672 4.2708 0
M  V30 2 O -2.3997 -0.6161 3.8669 0
M  V30 3 O -0.6526 -0.1231 5.6468 0
M  V30 4 O 0.0198 -0.9834 3.4028 0
M  V30 5 O -0.8439 1.3012 3.6113 0
M  V30 6 C 0.5155 -0.17 2.3339 0 CFG=2
M  V30 7 C 0.3224 1.2831 2.7881 0 CFG=1
M  V30 8 C -0.2462 -0.4503 1.0336 0 CFG=2
M  V30 9 C 0.1384 2.2288 1.6086 0
M  V30 10 O 0.0513 -1.7593 0.5385 0
M  V30 11 C 0.1816 0.5184 -0.0701 0 CFG=1
M  V30 12 O 0.7809 1.7142 0.4487 0
M  V30 13 C 1.0109 -1.5893 -0.5077 0
M  V30 14 O 1.1851 -0.2029 -0.7961 0
M  V30 15 C -0.9908 0.8599 -1.0131 0
M  V30 16 C 2.3531 -2.1707 -0.073 0
M  V30 17 C 0.5131 -2.3168 -1.7533 0
M  V30 18 O -0.5291 1.6895 -2.0746 0
M  V30 19 S -1.4445 1.8171 -3.3991 0
M  V30 20 O -2.8368 1.6913 -3.0393 0
M  V30 21 O -0.9538 2.9115 -4.2001 0
M  V30 22 N -1.063 0.4355 -4.2664 0
M  V30 23 H 1.5799 -0.3916 2.2146 0
M  V30 24 H 1.1708 1.5925 3.4099 0
M  V30 25 H -1.3247 -0.4103 1.2241 0
M  V30 26 H 0.5929 3.1975 1.8432 0
M  V30 27 H -0.919 2.4299 1.4014 0
M  V30 28 H -1.4289 -0.0541 -1.4254 0
M  V30 29 H -1.772 1.4079 -0.4758 0
M  V30 30 H 2.2558 -3.2224 0.2162 0
M  V30 31 H 2.7554 -1.6337 0.7913 0
M  V30 32 H 3.0984 -2.0847 -0.8711 0
M  V30 33 H -0.4726 -1.9527 -2.0579 0
M  V30 34 H 0.4074 -3.3912 -1.5681 0
M  V30 35 H 1.1898 -2.1627 -2.6004 0
M  V30 36 H -0.2746 0.6513 -4.8783 0
M  V30 37 H -1.8844 0.1456 -4.7976 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 6 7
M  V30 23 1 11 12
M  V30 24 1 13 14
M  V30 25 1 6 23
M  V30 26 1 7 24
M  V30 27 1 8 25
M  V30 28 1 9 26
M  V30 29 1 9 27
M  V30 30 1 15 28
M  V30 31 1 15 29
M  V30 32 1 16 30
M  V30 33 1 16 31
M  V30 34 1 16 32
M  V30 35 1 17 33
M  V30 36 1 17 34
M  V30 37 1 17 35
M  V30 38 1 22 36
M  V30 39 1 22 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445393

>  <DATABASE_ID>
DB02894

>  <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OS(=O)(=O)O2

$$$$
DB03174
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 P 0.4916 0.7375 -0.2458 0
M  V30 2 O 1.7479 1.5295 -0.372 0
M  V30 3 O -0.62 1.5171 0.6006 0
M  V30 4 O -0.2529 0.5967 -1.6578 0
M  V30 5 C 0.596 -0.8902 0.4211 0
M  V30 6 C -0.7395 -1.547 0.521 0
M  V30 7 O -1.0344 -2.3281 1.4225 0
M  V30 8 H -0.6141 2.4821 0.4532 0
M  V30 9 H -0.1894 1.4052 -2.2023 0
M  V30 10 H 1.2238 -1.5113 -0.2247 0
M  V30 11 H 1.0483 -0.8637 1.4171 0
M  V30 12 H -1.4336 -1.375 -0.3186 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
490

>  <DATABASE_ID>
DB03174

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

$$$$
DB03307
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 -0.1609 -4.2719 -2.0939 0
M  V30 2 O -1.538 -4.6603 -1.8995 0
M  V30 3 O 0.5078 -4.4012 -3.3676 0
M  V30 4 N 0.7356 -5.1904 -1.0116 0
M  V30 5 C 0.0797 -2.6356 -1.4717 0
M  V30 6 C -0.7746 -2.1372 -0.4892 0
M  V30 7 C 1.0953 -1.8359 -1.9937 0
M  V30 8 C -0.5967 -0.8326 -0.015 0
M  V30 9 C 1.2615 -0.5335 -1.5115 0
M  V30 10 C 0.4147 -0.0063 -0.5204 0
M  V30 11 N 0.6422 1.3043 -0.0645 0
M  V30 12 C -0.1565 2.1718 0.7091 0
M  V30 13 N -1.4686 1.9448 0.8714 0
M  V30 14 C 0.4611 3.2465 1.3273 0
M  V30 15 C -2.1403 2.8089 1.6426 0
M  V30 16 C -0.3244 4.0847 2.0884 0
M  V30 17 N -1.6297 3.8762 2.2674 0
M  V30 18 N 0.2265 5.1554 2.7635 0
M  V30 19 H 1.4966 -5.6584 -1.5035 0
M  V30 20 H 0.1186 -5.8254 -0.5047 0
M  V30 21 H -1.5773 -2.7488 -0.084 0
M  V30 22 H 1.7576 -2.2119 -2.7698 0
M  V30 23 H -1.2644 -0.4757 0.7644 0
M  V30 24 H 2.0618 0.0732 -1.9282 0
M  V30 25 H 1.4087 1.7779 -0.5225 0
M  V30 26 H 1.5243 3.4175 1.2338 0
M  V30 27 H -3.2007 2.6246 1.7744 0
M  V30 28 H 0.9633 5.6842 2.323 0
M  V30 29 H -0.4538 5.6721 3.3079 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 9 10
M  V30 19 1 16 17
M  V30 20 1 4 19
M  V30 21 1 4 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 8 23
M  V30 25 1 9 24
M  V30 26 1 11 25
M  V30 27 1 14 26
M  V30 28 1 15 27
M  V30 29 1 18 28
M  V30 30 1 18 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
2608

>  <DATABASE_ID>
DB03307

>  <SMILES>
NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

$$$$
DB03315
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.7841 -3.6519 -0.2431 0
M  V30 2 O -0.3195 -3.851 -0.4104 0
M  V30 3 O -2.245 -2.4571 0.7123 0
M  V30 4 O -2.5885 -3.3346 -1.5833 0
M  V30 5 O -2.5885 -4.9023 0.3284 0
M  V30 6 C -1.4222 -1.3213 0.876 0 CFG=1
M  V30 7 C -0.6308 -0.8267 -0.338 0 CFG=1
M  V30 8 C -2.2653 -0.0973 1.2017 0 CFG=2
M  V30 9 O -1.371 -1.0281 -1.5611 0
M  V30 10 C -0.4576 0.6759 -0.0333 0 CFG=1
M  V30 11 O -1.403 1.0407 0.9919 0
M  V30 12 C -2.7881 -0.0824 2.6351 0
M  V30 13 N 0.8777 1.0193 0.413 0
M  V30 14 O -3.5441 1.1076 2.8559 0
M  V30 15 C 1.8926 1.5432 -0.3265 0
M  V30 16 C 1.3939 0.8052 1.6694 0
M  V30 17 N 1.9269 1.966 -1.5999 0
M  V30 18 C 2.9965 1.5847 0.4871 0
M  V30 19 N 2.6734 1.1135 1.7397 0
M  V30 20 C 3.1351 2.438 -2.0547 0
M  V30 21 C 4.2719 2.0894 -0.0382 0
M  V30 22 N 4.2402 2.505 -1.3731 0
M  V30 23 N 3.1154 2.8486 -3.3394 0
M  V30 24 O 5.2899 2.1404 0.6422 0
M  V30 25 H -2.3225 -2.446 -1.9042 0
M  V30 26 H -2.4144 -5.7045 -0.1937 0
M  V30 27 H -0.7219 -1.519 1.6968 0
M  V30 28 H 0.3213 -1.3537 -0.4535 0
M  V30 29 H -3.1123 0.0022 0.5103 0
M  V30 30 H -0.7608 -0.8038 -2.2931 0
M  V30 31 H -0.683 1.2897 -0.9122 0
M  V30 32 H -3.4356 -0.9413 2.833 0
M  V30 33 H -1.9655 -0.084 3.3575 0
M  V30 34 H -2.9767 1.8505 2.5763 0
M  V30 35 H 0.803 0.421 2.4915 0
M  V30 36 H 1.1312 2.0227 -2.2176 0
M  V30 37 H 2.2923 2.9163 -3.914 0
M  V30 38 H 3.9862 3.2054 -3.7177 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 10 11
M  V30 25 1 18 19
M  V30 26 1 21 22
M  V30 27 1 4 25
M  V30 28 1 5 26
M  V30 29 1 6 27
M  V30 30 1 7 28
M  V30 31 1 8 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 14 34
M  V30 37 1 16 35
M  V30 38 1 17 36
M  V30 39 1 23 37
M  V30 40 1 23 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
8339

>  <DATABASE_ID>
DB03315

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

$$$$
DB02783
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 P -1.6858 -3.4543 1.3646 0
M  V30 2 O -2.4517 -4.3044 2.3172 0
M  V30 3 O -1.5031 -1.9221 1.7706 0
M  V30 4 O -0.2105 -4.0089 1.1158 0
M  V30 5 O -2.315 -3.4572 -0.1012 0
M  V30 6 C -0.9262 -1.054 0.8093 0
M  V30 7 C -0.5398 0.2724 1.424 0
M  V30 8 C 0.3983 1.1428 0.8163 0
M  V30 9 C -1.1628 0.7088 2.5933 0
M  V30 10 C 0.6377 2.3848 1.4293 0
M  V30 11 C 1.1284 0.7295 -0.4429 0
M  V30 12 N -0.9147 1.8874 3.2057 0
M  V30 13 O 1.4951 3.3104 0.8989 0
M  V30 14 C -0.0133 2.7094 2.6227 0
M  V30 15 N 0.2143 0.6854 -1.587 0
M  V30 16 C 0.2446 4.0178 3.311 0
M  V30 17 O 1.061 0.3855 -2.7394 0
M  V30 18 C 0.5561 -0.7839 -3.3844 0
M  V30 19 C 1.4306 -1.1254 -4.5709 0
M  V30 20 O 2.4268 -0.538 -4.9604 0
M  V30 21 O 0.9954 -2.2233 -5.2283 0
M  V30 22 H 0.1465 -4.4027 1.9338 0
M  V30 23 H -2.8154 -4.2804 -0.251 0
M  V30 24 H -1.6586 -0.8758 0.0149 0
M  V30 25 H -0.0465 -1.5477 0.3891 0
M  V30 26 H -1.911 0.1001 3.0968 0
M  V30 27 H 1.5873 -0.2536 -0.2832 0
M  V30 28 H 1.9664 1.4017 -0.6569 0
M  V30 29 H 1.4561 3.2619 -0.0695 0
M  V30 30 H -0.1045 1.6318 -1.8036 0
M  V30 31 H -0.3347 4.0909 4.2373 0
M  V30 32 H 1.3043 4.1103 3.5687 0
M  V30 33 H -0.0461 4.8515 2.6641 0
M  V30 34 H 0.5742 -1.6267 -2.6848 0
M  V30 35 H -0.4608 -0.593 -3.7438 0
M  V30 36 H 1.6396 -2.3319 -5.9602 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 12 14
M  V30 22 1 4 22
M  V30 23 1 5 23
M  V30 24 1 6 24
M  V30 25 1 6 25
M  V30 26 1 9 26
M  V30 27 1 11 27
M  V30 28 1 11 28
M  V30 29 1 13 29
M  V30 30 1 15 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 16 33
M  V30 34 1 18 34
M  V30 35 1 18 35
M  V30 36 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447742

>  <DATABASE_ID>
DB02783

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNOCC(O)=O)=C1O

$$$$
DB03097
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.7719 3.0621 -0.644 0
M  V30 2 O 2.286 2.1566 -1.7063 0
M  V30 3 O 0.9764 2.3878 0.5636 0
M  V30 4 O 2.914 3.89 0.1009 0
M  V30 5 O 0.8142 4.228 -1.1599 0
M  V30 6 C -0.2848 1.8291 0.2549 0
M  V30 7 C -0.556 0.7178 1.2294 0
M  V30 8 C -0.1268 -0.6104 1.0299 0
M  V30 9 C -1.2272 1.0097 2.4136 0
M  V30 10 C -0.4363 -1.5642 2.0127 0
M  V30 11 C 0.6133 -1.013 -0.2248 0
M  V30 12 N -1.5228 0.104 3.3712 0
M  V30 13 O -0.0392 -2.8561 1.7979 0
M  V30 14 C -1.1295 -1.1736 3.1636 0
M  V30 15 N -0.3278 -1.1703 -1.3094 0
M  V30 16 C -1.483 -2.1433 4.2517 0
M  V30 17 C -0.0795 -1.0461 -2.6457 0
M  V30 18 C -1.0768 -1.4033 -3.6865 0
M  V30 19 C 0.9542 -0.633 -3.3726 0
M  V30 20 O -2.1968 -1.8366 -3.4751 0
M  V30 21 N -0.495 -1.1539 -4.8985 0
M  V30 22 O 0.8149 -0.6558 -4.7413 0
M  V30 23 H 3.6288 3.3057 0.4115 0
M  V30 24 H 1.2249 4.7177 -1.8946 0
M  V30 25 H -0.324 1.4776 -0.78 0
M  V30 26 H -1.046 2.6126 0.3459 0
M  V30 27 H -1.5589 2.0215 2.637 0
M  V30 28 H 1.1721 -1.9447 -0.085 0
M  V30 29 H 1.3686 -0.2533 -0.4565 0
M  V30 30 H -0.3811 -3.4331 2.4993 0
M  V30 31 H -1.2265 -1.5958 -1.0836 0
M  V30 32 H -2.0006 -1.6374 5.0735 0
M  V30 33 H -0.5782 -2.6045 4.6594 0
M  V30 34 H -2.1478 -2.9221 3.8655 0
M  V30 35 H 1.9059 -0.2661 -3.0286 0
M  V30 36 H -0.8986 -1.2886 -5.8115 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 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 12 14
M  V30 23 1 21 22
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 13 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 19 35
M  V30 37 1 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445008

>  <DATABASE_ID>
DB03097

>  <SMILES>
[H]N(CC1=C(O)C(C)=NC=C1COP(O)(O)=O)C1=CON([H])C1=O

$$$$
DB02849
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 P -1.8521 -3.4648 0.966 0
M  V30 2 O -0.6464 -4.2026 1.4341 0
M  V30 3 O -1.9757 -1.9288 1.4092 0
M  V30 4 O -2.0332 -3.4626 -0.6209 0
M  V30 5 O -3.2217 -4.1219 1.4554 0
M  V30 6 C -1.0199 -1.0784 0.8083 0
M  V30 7 C -0.9223 0.2979 1.4108 0
M  V30 8 C -0.2455 1.3422 0.7298 0
M  V30 9 C -1.4464 0.5667 2.6709 0
M  V30 10 C -0.1458 2.5834 1.3738 0
M  V30 11 C 0.2829 1.1243 -0.6765 0
M  V30 12 N -1.3726 1.7682 3.2853 0
M  V30 13 O 0.5146 3.638 0.8066 0
M  V30 14 C -0.7325 2.7645 2.6294 0
M  V30 15 N 1.3152 0.0854 -0.7035 0
M  V30 16 C -0.6623 4.0904 3.3283 0
M  V30 17 C 1.6143 -0.4308 -2.0668 0
M  V30 18 C 0.5924 -1.4249 -2.5889 0
M  V30 19 C 3.0685 -0.7125 -2.3998 0
M  V30 20 C 2.3835 0.4711 -3.0135 0
M  V30 21 O 6.0E-4 -2.2507 -1.902 0
M  V30 22 O 0.3304 -1.3026 -3.9078 0
M  V30 23 H -1.1999 -3.2033 -1.0801 0
M  V30 24 H -3.1624 -5.0924 1.4339 0
M  V30 25 H -1.3288 -0.9724 -0.2335 0
M  V30 26 H -0.0371 -1.5569 0.8704 0
M  V30 27 H -1.9632 -0.1998 3.2441 0
M  V30 28 H 0.6892 2.0479 -1.1012 0
M  V30 29 H -0.5679 0.858 -1.3163 0
M  V30 30 H 1.3522 3.3053 0.445 0
M  V30 31 H 2.1533 0.4186 -0.2312 0
M  V30 32 H -1.187 4.0524 4.2887 0
M  V30 33 H 0.3796 4.3626 3.5231 0
M  V30 34 H -1.1327 4.8679 2.7181 0
M  V30 35 H 3.2942 -1.5549 -3.0453 0
M  V30 36 H 3.8232 -0.5338 -1.6433 0
M  V30 37 H 2.1594 0.4309 -4.074 0
M  V30 38 H 2.6827 1.4566 -2.6767 0
M  V30 39 H -0.3501 -1.9811 -4.0952 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 12 14
M  V30 23 1 19 20
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 9 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 13 30
M  V30 32 1 15 31
M  V30 33 1 16 32
M  V30 34 1 16 33
M  V30 35 1 16 34
M  V30 36 1 19 35
M  V30 37 1 19 36
M  V30 38 1 20 37
M  V30 39 1 20 38
M  V30 40 1 22 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4324

>  <DATABASE_ID>
DB02849

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O

$$$$
DB02635
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -4.5392 -2.865 1.193 0
M  V30 2 O -4.8695 -2.9241 -0.2554 0
M  V30 3 O -3.8489 -1.527 1.7275 0
M  V30 4 O -5.7967 -3.0304 2.1591 0
M  V30 5 O -3.5837 -4.0349 1.7038 0
M  V30 6 C -2.6592 -1.14 1.0651 0
M  V30 7 C -2.0659 0.1224 1.643 0
M  V30 8 C -0.9965 0.8047 1.0197 0
M  V30 9 C -2.5529 0.6484 2.841 0
M  V30 10 C -0.532 1.9907 1.6216 0
M  V30 11 C -0.4211 0.3345 -0.303 0
M  V30 12 N -2.1043 1.7793 3.4303 0
M  V30 13 O 0.4874 2.7203 1.0668 0
M  V30 14 C -1.104 2.4453 2.8096 0
M  V30 15 N 1.047 0.4551 -0.3167 0
M  V30 16 C -0.6208 3.7047 3.4651 0
M  V30 17 C 1.6165 0.1418 -1.6586 0 CFG=1
M  V30 18 C 1.2019 1.2282 -2.6637 0
M  V30 19 C 3.1677 0.0343 -1.6077 0 CFG=2
M  V30 20 O 0.6822 1.0312 -3.751 0
M  V30 21 O 1.4534 2.4843 -2.2393 0
M  V30 22 C 3.8087 -0.2066 -2.997 0
M  V30 23 C 3.6444 -1.0417 -0.6197 0
M  V30 24 C 3.379 -1.488 -3.6987 0
M  V30 25 H -6.5213 -2.4293 1.9076 0
M  V30 26 H -3.9504 -4.9083 1.4775 0
M  V30 27 H -2.9028 -0.9738 0.0103 0
M  V30 28 H -1.9251 -1.9485 1.1502 0
M  V30 29 H -3.358 0.1623 3.3879 0
M  V30 30 H -0.8823 0.9446 -1.0882 0
M  V30 31 H -0.6745 -0.7119 -0.4969 0
M  V30 32 H 0.9225 2.1525 0.3921 0
M  V30 33 H 1.4117 -0.2112 0.3659 0
M  V30 34 H -1.187 3.9087 4.38 0
M  V30 35 H 0.4354 3.6118 3.7355 0
M  V30 36 H -0.7496 4.558 2.7919 0
M  V30 37 H 1.1968 -0.8126 -1.9985 0
M  V30 38 H 3.5676 0.9945 -1.2511 0
M  V30 39 H 1.1193 3.0618 -2.9566 0
M  V30 40 H 3.5956 0.6435 -3.6557 0
M  V30 41 H 4.9003 -0.2243 -2.8839 0
M  V30 42 H 3.1437 -1.9992 -0.7954 0
M  V30 43 H 3.4513 -0.7444 0.4157 0
M  V30 44 H 4.7248 -1.201 -0.7048 0
M  V30 45 H 3.9052 -1.5811 -4.6545 0
M  V30 46 H 3.618 -2.3733 -3.1029 0
M  V30 47 H 2.3068 -1.4917 -3.913 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 12 14
M  V30 25 1 4 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 9 29
M  V30 30 1 11 30
M  V30 31 1 11 31
M  V30 32 1 13 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 37 1 17 37
M  V30 38 1 19 38
M  V30 39 1 21 39
M  V30 40 1 22 40
M  V30 41 1 22 41
M  V30 42 1 23 42
M  V30 43 1 23 43
M  V30 44 1 23 44
M  V30 45 1 24 45
M  V30 46 1 24 46
M  V30 47 1 24 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
92282619

>  <DATABASE_ID>
DB02635

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

$$$$
DB02809
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -4.8019 -0.5593 1.8386 0
M  V30 2 C -3.5671 -0.3072 0.409 0
M  V30 3 C -2.5508 -1.2458 0.175 0
M  V30 4 C -3.6677 0.8249 -0.4096 0
M  V30 5 O -2.5009 -2.3557 0.9761 0
M  V30 6 C -1.6751 -1.0585 -0.9028 0
M  V30 7 O -4.6248 1.7821 -0.1805 0
M  V30 8 C -2.7428 1.0465 -1.4332 0
M  V30 9 C -1.2139 -2.7485 1.4758 0
M  V30 10 C -1.7459 0.1006 -1.6984 0
M  V30 11 C -5.7032 1.6353 -1.104 0
M  V30 12 C -0.9232 -2.1351 2.8522 0
M  V30 13 C -0.7121 0.3606 -2.7775 0
M  V30 14 C -0.3055 -0.7276 2.8217 0
M  V30 15 C 0.5688 1.0134 -2.3231 0
M  V30 16 C 1.2457 -0.6774 2.8372 0 CFG=2
M  V30 17 C 1.5162 1.5024 -3.2188 0
M  V30 18 C 0.9153 1.0997 -0.9852 0
M  V30 19 C 1.5593 0.8354 2.8316 0
M  V30 20 C 1.8738 -1.5025 1.7036 0
M  V30 21 N 2.689 2.0416 -2.8417 0
M  V30 22 N 1.2938 1.497 -4.5867 0
M  V30 23 N 2.0976 1.5833 -0.616 0 CHG=1
M  V30 24 O 1.4378 1.4228 3.9397 0
M  V30 25 O 1.8603 1.3391 1.7046 0 CHG=-1
M  V30 26 C 3.3964 -1.3775 1.5646 0
M  V30 27 C 2.9733 1.9939 -1.5193 0
M  V30 28 C 3.8023 -0.7732 0.224 0
M  V30 29 N 4.2409 2.3543 -1.1091 0
M  V30 30 O 4.6698 0.1489 0.265 0
M  V30 31 O 3.1883 -1.1938 -0.8 0 CHG=-1
M  V30 32 H -0.9126 -1.8025 -1.1244 0
M  V30 33 H -2.8001 1.9648 -2.0129 0
M  V30 34 H -0.4071 -2.5945 0.7595 0
M  V30 35 H -1.2842 -3.8347 1.6095 0
M  V30 36 H -5.3921 1.9139 -2.1164 0
M  V30 37 H -6.5022 2.3168 -0.7968 0
M  V30 38 H -6.1058 0.616 -1.0972 0
M  V30 39 H -1.8681 -2.0789 3.4076 0
M  V30 40 H -0.2622 -2.8025 3.4175 0
M  V30 41 H -1.1806 0.9825 -3.5517 0
M  V30 42 H -0.4666 -0.5956 -3.2581 0
M  V30 43 H -0.6948 -0.1575 1.9712 0
M  V30 44 H -0.6668 -0.2012 3.7164 0
M  V30 45 H 1.6035 -1.0857 3.7921 0
M  V30 46 H 0.3055 0.7627 -0.1592 0
M  V30 47 H 1.3694 -1.2507 0.7667 0
M  V30 48 H 1.6581 -2.561 1.8948 0
M  V30 49 H 0.9253 0.6458 -4.9868 0
M  V30 50 H 2.0761 1.9085 -5.0853 0
M  V30 51 H 2.338 1.5622 0.3976 0
M  V30 52 H 3.8285 -0.8017 2.3905 0
M  V30 53 H 3.8486 -2.3762 1.605 0
M  V30 54 H 4.5742 1.7084 -0.3637 0
M  V30 55 H 4.887 2.4482 -1.8755 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 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 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 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 8 10
M  V30 32 1 23 27
M  V30 33 1 6 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 11 38
M  V30 40 1 12 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 14 44
M  V30 46 1 16 45
M  V30 47 1 18 46
M  V30 48 1 20 47
M  V30 49 1 20 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 23 51
M  V30 53 1 26 52
M  V30 54 1 26 53
M  V30 55 1 29 54
M  V30 56 1 29 55
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>
5287754

>  <DATABASE_ID>
DB02809

>  <SMILES>
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OCCC[C@@H](CCC([O-])=O)C([O-])=O)=C1Br

$$$$
DB03108
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.6573 -0.3218 0.4827 0
M  V30 2 O -3.3535 0.2139 1.6828 0
M  V30 3 O -1.5571 0.6371 -0.1783 0
M  V30 4 O -1.9153 -1.7162 0.696 0
M  V30 5 O -3.6251 -0.6518 -0.7439 0
M  V30 6 C -0.709 0.1284 -1.1981 0
M  V30 7 C 0.7373 0.5051 -0.8519 0 CFG=1
M  V30 8 O 0.8725 1.9268 -1.0086 0
M  V30 9 C 1.1537 0.102 0.5776 0 CFG=1
M  V30 10 O 0.6149 -1.189 0.9397 0
M  V30 11 C 2.6724 0.027 0.6677 0
M  V30 12 O 3.3073 -1.0192 0.6414 0
M  V30 13 O 3.2857 1.2118 0.811 0
M  V30 14 H -1.0789 -1.6031 1.2028 0
M  V30 15 H -4.4447 -1.0672 -0.4205 0
M  V30 16 H -0.8115 -0.9544 -1.3143 0
M  V30 17 H -1.0113 0.6001 -2.1389 0
M  V30 18 H 1.4015 0.0414 -1.5902 0
M  V30 19 H 0.1043 2.3358 -0.5631 0
M  V30 20 H 0.7991 0.8192 1.3257 0
M  V30 21 H 1.3367 -1.8351 0.7677 0
M  V30 22 H 4.2438 1.0103 0.8469 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 6 16
M  V30 16 1 6 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 1 9 20
M  V30 20 1 10 21
M  V30 21 1 13 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449304

>  <DATABASE_ID>
DB03108

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

$$$$
DB02981
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.4985 -2.9413 0.2382 0
M  V30 2 O -2.8158 -4.1098 0.858 0
M  V30 3 O -3.2731 -1.5125 0.9168 0
M  V30 4 O -3.1457 -2.7016 -1.2975 0
M  V30 5 O -5.0871 -3.0836 0.1732 0
M  V30 6 C -2.0433 -1.3329 1.5878 0
M  V30 7 C -1.8907 0.1222 1.9374 0
M  V30 8 C -1.4004 1.0925 1.0354 0
M  V30 9 C -2.2819 0.5477 3.2061 0
M  V30 10 C -1.2773 2.4139 1.4982 0
M  V30 11 C -1.0178 0.7019 -0.3748 0
M  V30 12 N -2.1947 1.8191 3.6505 0
M  V30 13 O -0.7531 3.4178 0.729 0
M  V30 14 C -1.6952 2.7388 2.793 0
M  V30 15 N 0.3242 0.1176 -0.3911 0
M  V30 16 C -1.5953 4.1462 3.3043 0
M  V30 17 C 0.806 -0.1804 -1.7587 0 CFG=2
M  V30 18 C 0.0128 -1.3349 -2.3935 0
M  V30 19 C 2.2951 -0.5775 -1.736 0
M  V30 20 O -0.7086 -2.1491 -1.8329 0
M  V30 21 O 0.1703 -1.3806 -3.7342 0
M  V30 22 C 3.2282 0.5749 -1.3442 0
M  V30 23 C 4.71 0.242 -1.5388 0
M  V30 24 C 5.205 -0.8722 -0.6298 0
M  V30 25 H -2.171 -2.6373 -1.4328 0
M  V30 26 H -5.3406 -3.9644 -0.1513 0
M  V30 27 H -1.2103 -1.6835 0.9714 0
M  V30 28 H -2.0415 -1.9456 2.4971 0
M  V30 29 H -2.6957 -0.1501 3.9307 0
M  V30 30 H -1.0711 1.574 -1.0366 0
M  V30 31 H -1.7644 0.0029 -0.7667 0
M  V30 32 H -0.1795 3.0398 0.0464 0
M  V30 33 H 0.9713 0.7447 0.0815 0
M  V30 34 H -1.9788 4.2164 4.3276 0
M  V30 35 H -0.5515 4.4749 3.3118 0
M  V30 36 H -2.1846 4.8221 2.6768 0
M  V30 37 H 0.6728 0.7085 -2.3882 0
M  V30 38 H 2.5871 -0.9405 -2.7299 0
M  V30 39 H 2.4357 -1.4241 -1.0518 0
M  V30 40 H -0.3703 -2.1417 -4.034 0
M  V30 41 H 3.0635 0.8632 -0.3 0
M  V30 42 H 2.9916 1.4524 -1.9584 0
M  V30 43 H 4.8979 -0.029 -2.5841 0
M  V30 44 H 5.2982 1.145 -1.3356 0
M  V30 45 H 6.286 -0.9995 -0.7466 0
M  V30 46 H 5.0028 -0.6415 0.4208 0
M  V30 47 H 4.7312 -1.8279 -0.8724 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 12 14
M  V30 25 1 4 25
M  V30 26 1 5 26
M  V30 27 1 6 27
M  V30 28 1 6 28
M  V30 29 1 9 29
M  V30 30 1 11 30
M  V30 31 1 11 31
M  V30 32 1 13 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 37 1 17 37
M  V30 38 1 19 38
M  V30 39 1 19 39
M  V30 40 1 21 40
M  V30 41 1 22 41
M  V30 42 1 22 42
M  V30 43 1 23 43
M  V30 44 1 23 44
M  V30 45 1 24 45
M  V30 46 1 24 46
M  V30 47 1 24 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444862

>  <DATABASE_ID>
DB02981

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

$$$$
DB03026
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.6452 -1.2101 1.533 0
M  V30 2 O -2.0032 -1.486 2.0746 0
M  V30 3 O -0.5805 -0.2297 0.274 0
M  V30 4 O 0.3224 -0.5594 2.6194 0
M  V30 5 O 0.1376 -2.5292 1.103 0
M  V30 6 C 0.6834 -0.0245 -0.328 0
M  V30 7 C 0.6344 1.0453 -1.408 0
M  V30 8 O 1.6412 1.5419 -1.9115 0
M  V30 9 N -0.6276 1.401 -1.8026 0
M  V30 10 O -0.747 2.3814 -2.8078 0
M  V30 11 H -0.1816 -0.016 3.2541 0
M  V30 12 H -0.1047 -3.2796 1.676 0
M  V30 13 H 1.0218 -0.9539 -0.7959 0
M  V30 14 H 1.409 0.2953 0.4259 0
M  V30 15 H -1.4738 1.022 -1.3879 0
M  V30 16 H 0.1912 2.5902 -3.0089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 4 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4797

>  <DATABASE_ID>
DB03026

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

$$$$
DB02824
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.3612 -3.6867 0.16 0
M  V30 2 O -2.6324 -4.3584 0.5375 0
M  V30 3 O -1.0876 -2.2436 0.7848 0
M  V30 4 O -0.046 -4.5035 0.5398 0
M  V30 5 O -1.1653 -3.4762 -1.4102 0
M  V30 6 C -2.0946 -1.2753 0.5694 0
M  V30 7 C -1.5851 0.0624 1.0286 0
M  V30 8 C -0.5689 0.7796 0.3617 0
M  V30 9 C -2.1407 0.6315 2.1757 0
M  V30 10 C -0.2077 2.035 0.886 0
M  V30 11 C 0.0448 0.2647 -0.9263 0
M  V30 12 N -1.7985 1.8345 2.6836 0
M  V30 13 O 0.7675 2.795 0.2944 0
M  V30 14 C -0.8365 2.5278 2.0306 0
M  V30 15 N 1.4892 0.5354 -0.9922 0
M  V30 16 C -0.4604 3.8636 2.5998 0
M  V30 17 C 2.0356 0.0739 -2.2874 0
M  V30 18 C 3.5574 0.1032 -2.2564 0
M  V30 19 O 4.2721 0.1143 -1.2662 0
M  V30 20 O 4.0995 0.0627 -3.4904 0
M  V30 21 H -0.0569 -4.782 1.4739 0
M  V30 22 H -1.3143 -4.3125 -1.8879 0
M  V30 23 H -2.992 -1.5688 1.1258 0
M  V30 24 H -2.3705 -1.2258 -0.4901 0
M  V30 25 H -2.9157 0.1192 2.7417 0
M  V30 26 H -0.4702 0.7616 -1.7578 0
M  V30 27 H -0.1069 -0.8116 -1.0353 0
M  V30 28 H 1.2671 2.1932 -0.3016 0
M  V30 29 H 1.9505 -0.0077 -0.2521 0
M  V30 30 H -1.058 4.0892 3.4892 0
M  V30 31 H 0.5944 3.8696 2.8914 0
M  V30 32 H -0.6383 4.6547 1.8646 0
M  V30 33 H 1.6876 0.7411 -3.0827 0
M  V30 34 H 1.7337 -0.957 -2.5012 0
M  V30 35 H 5.0655 0.0821 -3.3223 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 12 14
M  V30 21 1 4 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 6 24
M  V30 25 1 9 25
M  V30 26 1 11 26
M  V30 27 1 11 27
M  V30 28 1 13 28
M  V30 29 1 15 29
M  V30 30 1 16 30
M  V30 31 1 16 31
M  V30 32 1 16 32
M  V30 33 1 17 33
M  V30 34 1 17 34
M  V30 35 1 20 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
445062

>  <DATABASE_ID>
DB02824

>  <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNCC(O)=O)=C1O

$$$$
DB02666
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.4157 2.8188 6.3711 0
M  V30 2 O -3.1084 4.0495 5.9046 0
M  V30 3 O -1.2865 2.2267 5.4045 0
M  V30 4 O -1.6516 2.9883 7.7596 0
M  V30 5 O -3.3762 1.583 6.6707 0
M  V30 6 C -1.6978 1.8582 4.1012 0
M  V30 7 C -0.4951 1.3907 3.2793 0 CFG=1
M  V30 8 O -0.9786 0.999 1.9723 0
M  V30 9 C 0.5489 2.4949 3.072 0 CFG=1
M  V30 10 C -0.3711 1.8368 0.9972 0 CFG=2
M  V30 11 O 1.8905 1.9884 3.0076 0
M  V30 12 C 0.1585 3.0741 1.7211 0 CFG=2
M  V30 13 N -1.3181 2.1013 -0.0357 0
M  V30 14 C 0.7154 1.0926 0.1931 0
M  V30 15 O 1.2324 3.7549 1.0826 0
M  V30 16 C -0.891 1.647 -1.2601 0
M  V30 17 O 1.7289 0.5991 0.6782 0
M  V30 18 N 0.3283 1.0581 -1.1163 0
M  V30 19 O -1.5407 1.7636 -2.2857 0
M  V30 20 C 1.0776 0.436 -2.1869 0
M  V30 21 C 0.7921 -1.0646 -2.2681 0
M  V30 22 C 1.5894 -1.7206 -3.3994 0
M  V30 23 C 1.41 -3.2485 -3.4553 0 CFG=1
M  V30 24 N -0.0103 -3.6412 -3.6439 0
M  V30 25 C 2.3629 -3.8166 -4.5103 0
M  V30 26 O -0.5233 -3.1134 -4.9033 0
M  V30 27 C -0.2266 -5.0798 -3.6292 0
M  V30 28 O 3.5181 -4.1619 -4.3173 0
M  V30 29 O 1.8485 -3.8724 -5.762 0
M  V30 30 O -1.6076 -5.3143 -3.7926 0
M  V30 31 H -1.1046 3.7942 7.7716 0
M  V30 32 H -4.1053 1.8389 7.2635 0
M  V30 33 H -2.4364 1.0509 4.1642 0
M  V30 34 H -2.1918 2.7065 3.613 0
M  V30 35 H -0.0398 0.5139 3.7535 0
M  V30 36 H 0.5515 3.2537 3.8597 0
M  V30 37 H 1.9319 1.1993 2.4237 0
M  V30 38 H -0.6584 3.7933 1.8596 0
M  V30 39 H -2.227 2.5239 0.0803 0
M  V30 40 H 2.0545 3.4599 1.53 0
M  V30 41 H 0.811 0.9199 -3.1332 0
M  V30 42 H 2.1448 0.6007 -1.9994 0
M  V30 43 H -0.2827 -1.2196 -2.4205 0
M  V30 44 H 1.0471 -1.5406 -1.313 0
M  V30 45 H 2.6555 -1.4945 -3.2626 0
M  V30 46 H 1.3079 -1.2677 -4.3591 0
M  V30 47 H 1.734 -3.6669 -2.4929 0
M  V30 48 H 0.1081 -3.431 -5.5861 0
M  V30 49 H 0.0765 -5.5095 -2.6695 0
M  V30 50 H 0.303 -5.604 -4.4302 0
M  V30 51 H 2.5986 -4.2173 -6.2972 0
M  V30 52 H -1.9492 -4.4067 -3.9031 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 10 12
M  V30 31 1 16 18
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 6 33
M  V30 35 1 6 34
M  V30 36 1 7 35
M  V30 37 1 9 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 13 39
M  V30 41 1 15 40
M  V30 42 1 20 41
M  V30 43 1 20 42
M  V30 44 1 21 43
M  V30 45 1 21 44
M  V30 46 1 22 45
M  V30 47 1 22 46
M  V30 48 1 23 47
M  V30 49 1 26 48
M  V30 50 1 27 49
M  V30 51 1 27 50
M  V30 52 1 29 51
M  V30 53 1 30 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448088

>  <DATABASE_ID>
DB02666

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

$$$$
DB02985
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 I -4.1009 -2.2129 0.8191 0
M  V30 2 C -2.3114 -1.2181 0.4527 0
M  V30 3 N -1.1186 -1.7224 0.7107 0
M  V30 4 N -2.2319 0.0428 -0.0868 0
M  V30 5 C -0.2659 -0.7461 0.32 0
M  V30 6 C -0.9064 0.3475 -0.1724 0
M  V30 7 N 1.0636 -0.7726 0.3771 0
M  V30 8 C -0.2384 1.512 -0.6503 0
M  V30 9 C 1.6913 0.3517 -0.0849 0
M  V30 10 O -0.8416 2.4831 -1.0887 0
M  V30 11 N 1.1405 1.4285 -0.5669 0
M  V30 12 N 3.0391 0.2836 -0.0092 0
M  V30 13 H -3.0072 0.629 -0.3656 0
M  V30 14 H 1.5702 -1.5656 0.7358 0
M  V30 15 H 3.5442 -0.5103 0.3497 0
M  V30 16 H 3.5676 1.0836 -0.3352 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 5 6
M  V30 13 2 9 11
M  V30 14 1 4 13
M  V30 15 1 7 14
M  V30 16 1 12 15
M  V30 17 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
444737

>  <DATABASE_ID>
DB02985

>  <SMILES>
NC1=NC(=O)C2=C(N1)N=C(I)N2

$$$$
DB03209
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 2.0461 0.7079 2.2824 0
M  V30 2 C 1.3305 0.5919 1.2928 0
M  V30 3 N 0.3781 -0.3809 1.1837 0
M  V30 4 N 1.4866 1.4654 0.2568 0
M  V30 5 C -0.3265 -0.4249 0.1054 0
M  V30 6 C 0.7508 1.4259 -0.8784 0
M  V30 7 N -0.1765 0.4442 -0.9341 0
M  V30 8 C -1.4157 -1.4729 -0.1148 0
M  V30 9 O 0.9107 2.2232 -1.7954 0
M  V30 10 O -2.0773 -1.508 -1.1362 0
M  V30 11 O -1.5714 -2.3275 0.8939 0
M  V30 12 H 2.1933 2.1759 0.355 0
M  V30 13 H -0.7566 0.3675 -1.7618 0
M  V30 14 H -2.2895 -2.9351 0.6257 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 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 2 8 10
M  V30 10 1 8 11
M  V30 11 1 6 7
M  V30 12 1 4 12
M  V30 13 1 7 13
M  V30 14 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
4604

>  <DATABASE_ID>
DB03209

>  <SMILES>
OC(=O)C1=NC(=O)NC(=O)N1

$$$$
DB02573
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.5355 -2.4253 2.1826 0 CFG=1
M  V30 2 O 1.4901 -3.4565 1.1059 0
M  V30 3 O 1.7531 -0.9074 1.7098 0
M  V30 4 O 0.2557 -2.3843 3.1471 0
M  V30 5 O 2.7246 -2.6049 3.2375 0
M  V30 6 C 2.0141 -0.6762 0.3411 0 CFG=2
M  V30 7 C -1.0194 -2.2693 2.5254 0
M  V30 8 C 2.5772 0.7122 0.0986 0 CFG=2
M  V30 9 C 0.7421 -0.6022 -0.4669 0
M  V30 10 C -1.8202 -1.1769 3.2232 0 CFG=1
M  V30 11 O 2.3044 1.0064 -1.288 0
M  V30 12 C 4.0785 0.8052 0.3474 0
M  V30 13 C 1.1456 0.2339 -1.6782 0 CFG=1
M  V30 14 O -1.1891 0.1034 3.0328 0
M  V30 15 C -3.2304 -1.0225 2.6696 0 CFG=1
M  V30 16 O 4.5323 2.1317 0.0798 0
M  V30 17 N 1.4297 -0.5814 -2.8531 0
M  V30 18 C -2.2254 1.1016 3.0955 0 CFG=2
M  V30 19 O -4.1467 -1.9406 3.242 0
M  V30 20 C -3.5745 0.3931 3.0778 0
M  V30 21 C 0.322 -1.1373 -3.5092 0
M  V30 22 C 2.7109 -0.8135 -3.299 0
M  V30 23 N -1.9898 2.0709 2.0479 0
M  V30 24 O -0.8195 -0.9564 -3.0859 0
M  V30 25 N 0.5382 -1.9079 -4.6258 0
M  V30 26 C 2.9399 -1.566 -4.3733 0
M  V30 27 C -2.1826 1.9247 0.7012 0
M  V30 28 C -1.4958 3.3346 2.257 0
M  V30 29 C 1.7469 -2.119 -5.0415 0
M  V30 30 N -2.6364 0.8482 0.0372 0
M  V30 31 C -1.8003 3.1409 0.1545 0
M  V30 32 N -1.378 4.013 1.1366 0
M  V30 33 N 1.8942 -2.8922 -6.1508 0
M  V30 34 C -2.6829 1.083 -1.2924 0
M  V30 35 C -1.9 3.2683 -1.2402 0
M  V30 36 N -2.3501 2.2132 -1.9526 0
M  V30 37 N -1.5523 4.4135 -1.918 0
M  V30 38 H 2.6407 -1.9645 3.9655 0
M  V30 39 H 2.6884 -1.441 -0.0635 0
M  V30 40 H -0.9035 -2.0346 1.463 0
M  V30 41 H -1.5234 -3.2367 2.6126 0
M  V30 42 H 2.0611 1.4708 0.7016 0
M  V30 43 H -0.0242 -0.0776 0.1132 0
M  V30 44 H 0.3345 -1.5882 -0.7081 0
M  V30 45 H -1.8373 -1.3755 4.3029 0
M  V30 46 H 4.3269 0.5601 1.3841 0
M  V30 47 H 4.6316 0.1345 -0.3177 0
M  V30 48 H 0.3499 0.9401 -1.9382 0
M  V30 49 H -3.2565 -1.1228 1.5801 0
M  V30 50 H 4.0964 2.4039 -0.7512 0
M  V30 51 H -2.1121 1.6292 4.0506 0
M  V30 52 H -4.1168 -2.7626 2.7205 0
M  V30 53 H -4.0102 0.3999 4.0856 0
M  V30 54 H -4.3199 0.8551 2.4224 0
M  V30 55 H 3.533 -0.3606 -2.756 0
M  V30 56 H 3.9274 -1.7698 -4.7589 0
M  V30 57 H -1.2381 3.7061 3.2413 0
M  V30 58 H 1.0531 -3.2545 -6.5828 0
M  V30 59 H 2.7873 -3.1215 -6.5597 0
M  V30 60 H -3.0203 0.2571 -1.914 0
M  V30 61 H -1.2124 5.2104 -1.3999 0
M  V30 62 H -1.6531 4.4208 -2.9202 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 34 36
M  V30 36 1 35 37
M  V30 37 1 11 13
M  V30 38 1 18 20
M  V30 39 1 26 29
M  V30 40 1 31 32
M  V30 41 1 35 36
M  V30 42 1 5 38
M  V30 43 1 6 39
M  V30 44 1 7 40
M  V30 45 1 7 41
M  V30 46 1 8 42
M  V30 47 1 9 43
M  V30 48 1 9 44
M  V30 49 1 10 45
M  V30 50 1 12 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 20 54
M  V30 59 1 22 55
M  V30 60 1 26 56
M  V30 61 1 28 57
M  V30 62 1 33 58
M  V30 63 1 33 59
M  V30 64 1 34 60
M  V30 65 1 37 61
M  V30 66 1 37 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 1 6 8 10 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448286

>  <DATABASE_ID>
DB02573

>  <SMILES>
[H]N([H])C1=NC(=O)N(C=C1)[C@H]1C[C@H](OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](CO)O1

$$$$
DB03363
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.6173 2.208 0.4086 0 CFG=1
M  V30 2 O 2.7917 1.5099 -0.9024 0
M  V30 3 O 1.3055 3.0524 0.652 0
M  V30 4 O 2.8105 1.2838 1.711 0
M  V30 5 O 3.7591 3.3081 0.6843 0
M  V30 6 P -0.1907 2.5623 0.3898 0 CFG=2
M  V30 7 C 3.5075 0.0613 1.5197 0
M  V30 8 O -1.1322 3.3872 1.2271 0
M  V30 9 O -0.1437 1.0706 1.021 0
M  V30 10 O -0.4516 2.4569 -1.0958 0 CHG=-1
M  V30 11 C 3.3966 -0.8089 2.7703 0 CFG=1
M  V30 12 C -0.153 -0.0156 0.1161 0
M  V30 13 O 2.0154 -1.1373 3.0012 0
M  V30 14 C 4.1367 -2.1332 2.6048 0 CFG=1
M  V30 15 C -1.5766 -0.538 -0.1401 0 CFG=1
M  V30 16 C 1.9416 -2.4768 3.5198 0 CFG=2
M  V30 17 O 5.5008 -2.0777 3.0248 0
M  V30 18 C 3.3477 -3.0802 3.4982 0 CFG=2
M  V30 19 O -2.5725 0.5031 -0.0148 0
M  V30 20 C -1.7196 -1.0851 -1.5585 0 CFG=1
M  V30 21 N 0.9322 -3.1793 2.7562 0
M  V30 22 O 3.9105 -3.0675 4.8232 0
M  V30 23 C -3.0309 0.8628 -1.326 0 CFG=2
M  V30 24 O -2.8116 -2.0165 -1.6579 0
M  V30 25 C -2.122 0.1579 -2.3377 0 CFG=2
M  V30 26 C 0.974 -3.519 1.4313 0
M  V30 27 C -0.3253 -3.4834 3.2164 0
M  V30 28 N -3.1609 2.3393 -1.4799 0 CHG=1
M  V30 29 O -2.8078 -0.1798 -3.5518 0
M  V30 30 N 1.9957 -3.3893 0.5691 0
M  V30 31 C -0.3007 -3.9796 1.1445 0
M  V30 32 N -1.0946 -3.977 2.2684 0
M  V30 33 C -2.9096 2.9572 -2.6598 0
M  V30 34 C -3.5398 3.0711 -0.4028 0
M  V30 35 C 1.6308 -3.7545 -0.6762 0
M  V30 36 C -0.5673 -4.3115 -0.1922 0
M  V30 37 C -3.0335 4.3384 -2.7854 0
M  V30 38 C -3.7126 4.4486 -0.4941 0
M  V30 39 N 0.4219 -4.1826 -1.1012 0
M  V30 40 N -1.8162 -4.7052 -0.6365 0
M  V30 41 C -2.7277 5.0199 -4.0631 0
M  V30 42 C -3.4661 5.0907 -1.6982 0
M  V30 43 O -3.3459 6.039 -4.3587 0
M  V30 44 C -1.687 4.4241 -4.9744 0
M  V30 45 H 3.5426 3.8016 1.4959 0
M  V30 46 H 3.0605 -0.466 0.6701 0
M  V30 47 H 4.5549 0.2848 1.2931 0
M  V30 48 H 3.7541 -0.2509 3.6441 0
M  V30 49 H 0.3645 0.2478 -0.8111 0
M  V30 50 H 0.4468 -0.8181 0.5517 0
M  V30 51 H 4.1104 -2.4805 1.5683 0
M  V30 52 H -1.8279 -1.2903 0.6143 0
M  V30 53 H 1.5738 -2.4029 4.5504 0
M  V30 54 H 5.9849 -1.511 2.3965 0
M  V30 55 H 3.3854 -4.1179 3.1541 0
M  V30 56 H -0.8274 -1.5734 -1.9598 0
M  V30 57 H 4.8717 -2.9196 4.6883 0
M  V30 58 H -4.0635 0.5009 -1.4263 0
M  V30 59 H -2.5142 -2.8455 -1.2203 0
M  V30 60 H -1.2364 0.7404 -2.5989 0
M  V30 61 H -0.6306 -3.3021 4.2404 0
M  V30 62 H -3.1556 -1.0879 -3.4072 0
M  V30 63 H -2.6061 2.3381 -3.4941 0
M  V30 64 H -3.6662 2.5531 0.5443 0
M  V30 65 H 2.4022 -3.685 -1.4388 0
M  V30 66 H -3.9814 5.016 0.3931 0
M  V30 67 H -2.4873 -4.9745 0.0758 0
M  V30 68 H -1.8451 -5.135 -1.5518 0
M  V30 69 H -3.5682 6.1715 -1.7729 0
M  V30 70 H -0.8877 3.9496 -4.3986 0
M  V30 71 H -2.1545 3.6976 -5.6433 0
M  V30 72 H -1.233 5.2239 -5.5671 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 2 37 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 1 16 18
M  V30 45 1 23 25
M  V30 46 1 31 32
M  V30 47 1 36 39
M  V30 48 1 38 42
M  V30 49 1 5 45
M  V30 50 1 7 46
M  V30 51 1 7 47
M  V30 52 1 11 48
M  V30 53 1 12 49
M  V30 54 1 12 50
M  V30 55 1 14 51
M  V30 56 1 15 52
M  V30 57 1 16 53
M  V30 58 1 17 54
M  V30 59 1 18 55
M  V30 60 1 20 56
M  V30 61 1 22 57
M  V30 62 1 23 58
M  V30 63 1 24 59
M  V30 64 1 25 60
M  V30 65 1 27 61
M  V30 66 1 29 62
M  V30 67 1 33 63
M  V30 68 1 34 64
M  V30 69 1 35 65
M  V30 70 1 38 66
M  V30 71 1 40 67
M  V30 72 1 40 68
M  V30 73 1 42 69
M  V30 74 1 44 70
M  V30 75 1 44 71
M  V30 76 1 44 72
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>
123926

>  <DATABASE_ID>
DB03363

>  <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(C)=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

$$$$
DB03160
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.1122 -1.4302 3.26 0
M  V30 2 O 0.4972 -2.7828 3.3096 0
M  V30 3 O 2.6535 -1.3504 2.8582 0
M  V30 4 O 0.3997 -0.4042 2.2691 0
M  V30 5 O 1.052 -0.641 4.6485 0
M  V30 6 C 3.2843 -0.0898 2.8005 0
M  V30 7 C 4.1873 -0.091 1.5977 0
M  V30 8 C 3.8217 0.3804 0.3185 0
M  V30 9 C 5.4585 -0.6515 1.7465 0
M  V30 10 C 4.7601 0.2324 -0.721 0
M  V30 11 C 2.4893 1.0476 0.0503 0
M  V30 12 N 6.3796 -0.7505 0.7653 0
M  V30 13 O 4.4772 0.6125 -2.0061 0
M  V30 14 C 6.0218 -0.3084 -0.4602 0
M  V30 15 N 1.4331 0.0693 -0.2277 0
M  V30 16 C 7.0438 -0.4452 -1.5499 0
M  V30 17 C 0.2029 0.6956 -0.7818 0 CFG=2
M  V30 18 C -0.8506 -0.4174 -0.9316 0
M  V30 19 C 0.3864 1.3384 -2.1559 0
M  V30 20 O -0.5467 -1.5152 -1.4034 0
M  V30 21 C -2.2636 -0.0714 -0.4913 0
M  V30 22 C -3.2333 -1.2365 -0.6799 0
M  V30 23 C -4.6308 -0.9651 -0.1163 0
M  V30 24 C -5.3557 0.1839 -0.8185 0
M  V30 25 C -6.7933 0.3241 -0.3185 0
M  V30 26 C -7.5 1.4727 -0.9862 0
M  V30 27 O -7.0238 2.2903 -1.7546 0
M  V30 28 O -8.7977 1.5392 -0.63 0
M  V30 29 H 0.676 -0.6015 1.3431 0
M  V30 30 H 0.2189 -0.849 5.1097 0
M  V30 31 H 3.8707 0.0463 3.7166 0
M  V30 32 H 2.5689 0.7358 2.7748 0
M  V30 33 H 5.783 -1.0569 2.7031 0
M  V30 34 H 2.6207 1.7534 -0.7759 0
M  V30 35 H 2.2029 1.6739 0.9021 0
M  V30 36 H 3.5481 0.4002 -2.192 0
M  V30 37 H 1.759 -0.632 -0.9018 0
M  V30 38 H 7.9742 -0.8703 -1.1593 0
M  V30 39 H 6.6733 -1.109 -2.3372 0
M  V30 40 H 7.2755 0.5342 -1.98 0
M  V30 41 H -0.1777 1.4313 -0.0639 0
M  V30 42 H -0.582 1.6113 -2.5905 0
M  V30 43 H 0.872 0.6499 -2.8569 0
M  V30 44 H 0.9861 2.2515 -2.1016 0
M  V30 45 H -2.2245 0.212 0.5662 0
M  V30 46 H -2.5874 0.7944 -1.0773 0
M  V30 47 H -2.8307 -2.1278 -0.1818 0
M  V30 48 H -3.3076 -1.4866 -1.7456 0
M  V30 49 H -4.5588 -0.7544 0.9577 0
M  V30 50 H -5.2245 -1.882 -0.2189 0
M  V30 51 H -5.359 0.0144 -1.9024 0
M  V30 52 H -4.8214 1.1256 -0.6466 0
M  V30 53 H -7.3502 -0.5945 -0.5334 0
M  V30 54 H -6.7989 0.502 0.7624 0
M  V30 55 H -9.1427 2.3147 -1.1204 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 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 12 14
M  V30 29 1 4 29
M  V30 30 1 5 30
M  V30 31 1 6 31
M  V30 32 1 6 32
M  V30 33 1 9 33
M  V30 34 1 11 34
M  V30 35 1 11 35
M  V30 36 1 13 36
M  V30 37 1 15 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 19 42
M  V30 43 1 19 43
M  V30 44 1 19 44
M  V30 45 1 21 45
M  V30 46 1 21 46
M  V30 47 1 22 47
M  V30 48 1 22 48
M  V30 49 1 23 49
M  V30 50 1 23 50
M  V30 51 1 24 51
M  V30 52 1 24 52
M  V30 53 1 25 53
M  V30 54 1 25 54
M  V30 55 1 28 55
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>
445085

>  <DATABASE_ID>
DB03160

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

$$$$
DB02823
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 P 0.4071 0.8144 -0.6515 0
M  V30 2 O 0.4017 0.4419 -2.0952 0
M  V30 3 O 1.6915 1.7232 -0.3233 0
M  V30 4 O -0.7571 1.8484 -0.2762 0
M  V30 5 C 0.4208 -0.4438 0.5778 0
M  V30 6 C -0.7654 -1.3328 0.5023 0
M  V30 7 O -1.7394 -1.2244 -0.2193 0
M  V30 8 O -0.6864 -2.3545 1.3822 0
M  V30 9 H 1.8997 2.3476 -1.0431 0
M  V30 10 H -0.9785 2.453 -1.0087 0
M  V30 11 H 1.3179 -1.0577 0.4478 0
M  V30 12 H 0.4493 0.0077 1.5746 0
M  V30 13 H -1.5169 -2.8577 1.2416 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
546

>  <DATABASE_ID>
DB02823

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

$$$$
DB03379
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.4523 -0.7259 0.6452 0
M  V30 2 O 2.6648 -1.4744 0.2097 0
M  V30 3 O 0.6828 -1.4749 1.8324 0
M  V30 4 O 1.8288 0.6597 1.353 0
M  V30 5 C 0.2264 -0.3419 -0.5732 0
M  V30 6 C -0.9609 0.4262 -0.0248 0
M  V30 7 C -1.9614 0.6842 -1.1062 0
M  V30 8 O -2.9831 0.0514 -1.3101 0
M  V30 9 O -1.6151 1.7125 -1.9019 0
M  V30 10 H 1.2862 -1.9008 2.4692 0
M  V30 11 H 2.6277 0.5981 1.9089 0
M  V30 12 H -0.1198 -1.2761 -1.0308 0
M  V30 13 H 0.7012 0.2343 -1.3758 0
M  V30 14 H -1.4553 -0.1369 0.7741 0
M  V30 15 H -0.654 1.3804 0.4167 0
M  V30 16 H -2.3436 1.7655 -2.5561 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 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 END CTAB
M  END
>  <Molecule Name>
1682

>  <DATABASE_ID>
DB03379

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

$$$$
DB02604
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.4526 2.7452 1.2104 0
M  V30 2 O -0.9688 4.0893 1.6177 0
M  V30 3 O -0.4887 1.5013 1.4783 0
M  V30 4 O -2.8224 2.2922 1.8851 0
M  V30 5 O -1.8078 2.612 -0.3461 0
M  V30 6 C 0.783 1.5084 0.8446 0
M  V30 7 C 1.0286 0.1922 0.095 0 CFG=1
M  V30 8 O 1.284 -0.8457 1.0556 0
M  V30 9 C -0.1473 -0.202 -0.8129 0 CFG=1
M  V30 10 C 1.6386 -2.0783 0.4429 0 CFG=1
M  V30 11 O -0.3922 0.7797 -1.8248 0
M  V30 12 C 0.1779 -1.5341 -1.4993 0 CFG=1
M  V30 13 O 1.8533 -3.0239 1.4719 0
M  V30 14 C 0.5279 -2.588 -0.4635 0
M  V30 15 O -0.942 -1.9668 -2.274 0
M  V30 16 H -2.7734 2.3406 2.8575 0
M  V30 17 H -2.4342 3.3202 -0.5946 0
M  V30 18 H 0.8585 2.3524 0.1496 0
M  V30 19 H 1.5364 1.646 1.627 0
M  V30 20 H 1.9389 0.3343 -0.503 0
M  V30 21 H -1.0742 -0.3298 -0.2391 0
M  V30 22 H 2.576 -1.9583 -0.1127 0
M  V30 23 H -0.9694 1.4603 -1.4107 0
M  V30 24 H 1.0099 -1.402 -2.2018 0
M  V30 25 H 2.5168 -2.6132 2.05 0
M  V30 26 H 0.8164 -3.5301 -0.9448 0
M  V30 27 H -0.3634 -2.831 0.1306 0
M  V30 28 H -1.2144 -1.1846 -2.7926 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 14
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 9 21
M  V30 22 1 10 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 14 27
M  V30 28 1 15 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
46936435

>  <DATABASE_ID>
DB02604

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

$$$$
DB03020
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.2249 -0.5715 -1.6335 0 CFG=2
M  V30 2 O -0.5393 -1.4563 -2.6223 0
M  V30 3 O -0.3455 0.6814 -1.1927 0
M  V30 4 O -1.6534 -1.258 -0.254 0
M  V30 5 O -2.5893 0.0935 -2.1318 0
M  V30 6 P 1.1667 0.3602 -0.7955 0 CFG=2
M  V30 7 C -2.1567 -2.5796 -0.2936 0
M  V30 8 O 1.3358 -0.7807 0.1551 0
M  V30 9 O 1.7526 1.763 -0.2697 0
M  V30 10 O 1.8916 0.1496 -2.2044 0
M  V30 11 C -1.9522 -3.2629 1.0557 0 CFG=1
M  V30 12 C 1.6608 2.8947 -1.1205 0
M  V30 13 O -2.5109 -4.5898 1.0121 0
M  V30 14 C -0.4847 -3.4343 1.4476 0 CFG=1
M  V30 15 C 2.3828 4.0836 -0.4952 0 CFG=1
M  V30 16 C -1.6782 -5.4551 1.8325 0 CFG=2
M  V30 17 O 0.0841 -2.2901 2.0737 0
M  V30 18 C -0.5874 -4.5735 2.4497 0 CFG=2
M  V30 19 O 2.1736 5.2633 -1.2886 0
M  V30 20 C 1.8749 4.4177 0.9016 0 CFG=1
M  V30 21 N -1.1535 -6.5247 1.0012 0
M  V30 22 O -1.0187 -4.0434 3.7168 0
M  V30 23 C 2.1127 6.4074 -0.3939 0 CFG=2
M  V30 24 O 2.4535 3.6199 1.9283 0
M  V30 25 C 2.3047 5.8671 1.0344 0 CFG=2
M  V30 26 C -0.4388 -7.5961 1.4647 0
M  V30 27 C -1.279 -6.6738 -0.3543 0
M  V30 28 C 0.8084 7.1484 -0.5887 0
M  V30 29 O 3.6903 5.9261 1.4061 0
M  V30 30 N -0.0915 -7.8612 2.7335 0
M  V30 31 C -0.1374 -8.3428 0.3382 0
M  V30 32 N -0.6595 -7.7499 -0.7936 0
M  V30 33 C 0.5358 8.2903 0.1643 0
M  V30 34 C -0.1607 6.7582 -1.5249 0
M  V30 35 C 0.619 -9.005 2.8067 0
M  V30 36 C 0.6133 -9.513 0.5405 0
M  V30 37 N -0.6101 9.0028 0.0821 0
M  V30 38 C -1.3468 7.4865 -1.6502 0
M  V30 39 N 0.9866 -9.8295 1.8018 0
M  V30 40 N 0.9879 -10.3524 -0.4828 0
M  V30 41 C -1.5314 8.58 -0.8172 0
M  V30 42 C -2.4184 7.131 -2.6037 0
M  V30 43 O -3.5815 7.4548 -2.4039 0
M  V30 44 N -2.0621 6.4438 -3.7299 0
M  V30 45 H -3.0084 0.661 -1.46 0
M  V30 46 H -3.2233 -2.5449 -0.5411 0
M  V30 47 H -1.6676 -3.163 -1.0816 0
M  V30 48 H 1.6875 -0.7229 -2.6048 0
M  V30 49 H -2.482 -2.687 1.8258 0
M  V30 50 H 2.1019 2.6751 -2.0985 0
M  V30 51 H 0.6063 3.14 -1.2907 0
M  V30 52 H 0.1298 -3.7414 0.5928 0
M  V30 53 H 3.4584 3.8669 -0.4629 0
M  V30 54 H -2.3237 -5.9171 2.5878 0
M  V30 55 H 0.5592 -1.775 1.3811 0
M  V30 56 H 0.3711 -5.0704 2.6222 0
M  V30 57 H 0.7821 4.3441 0.9554 0
M  V30 58 H -0.5213 -3.2039 3.8183 0
M  V30 59 H 2.9347 7.0732 -0.6827 0
M  V30 60 H 2.3194 2.6858 1.6724 0
M  V30 61 H 1.7497 6.3987 1.8125 0
M  V30 62 H -1.8296 -5.9772 -0.9742 0
M  V30 63 H 3.8046 5.2136 2.07 0
M  V30 64 H 1.2514 8.6787 0.8869 0
M  V30 65 H 0.0062 5.8792 -2.1394 0
M  V30 66 H 0.9395 -9.3022 3.8014 0
M  V30 67 H 0.7043 -10.1346 -1.4269 0
M  V30 68 H 1.516 -11.1784 -0.2533 0
M  V30 69 H -2.4426 9.1726 -0.8552 0
M  V30 70 H -1.11 6.2421 -3.9978 0
M  V30 71 H -2.7993 6.2214 -4.3874 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 38 42
M  V30 42 2 42 43
M  V30 43 1 42 44
M  V30 44 1 16 18
M  V30 45 1 23 25
M  V30 46 1 31 32
M  V30 47 1 36 39
M  V30 48 1 38 41
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 27 62
M  V30 67 1 29 63
M  V30 68 1 33 64
M  V30 69 1 34 65
M  V30 70 1 35 66
M  V30 71 1 40 67
M  V30 72 1 40 68
M  V30 73 1 41 69
M  V30 74 1 44 70
M  V30 75 1 44 71
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 11 14 15 16 18 20 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444215

>  <DATABASE_ID>
DB03020

>  <SMILES>
NC(=O)C1=C[NH+]=CC(=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

$$$$
DB03171
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 P 0.0 -4.348 2.4138 0
M  V30 2 O -1.0361 -5.2964 1.9237 0
M  V30 3 O -0.1901 -2.8031 2.0485 0
M  V30 4 O 0.1545 -4.3235 4.0017 0
M  V30 5 O 1.4875 -4.691 1.9509 0
M  V30 6 C -0.2779 -2.4786 0.6713 0
M  V30 7 C -0.4931 -0.9781 0.5356 0
M  V30 8 C -0.5869 -0.5603 -0.9298 0
M  V30 9 C -0.8129 0.9093 -1.0867 0
M  V30 10 C 0.1845 1.9377 -1.0817 0
M  V30 11 C -2.0315 1.5352 -1.2655 0
M  V30 12 C -0.4699 3.157 -1.2591 0
M  V30 13 C 1.5876 1.9438 -0.9399 0
M  V30 14 N -1.8128 2.8825 -1.3676 0
M  V30 15 C 0.2068 4.382 -1.3038 0
M  V30 16 C 2.2804 3.1594 -0.9816 0
M  V30 17 C 1.5972 4.3597 -1.1614 0
M  V30 18 H -0.708 -4.188 4.4332 0
M  V30 19 H 1.7062 -5.618 2.1507 0
M  V30 20 H 0.6482 -2.7797 0.1707 0
M  V30 21 H -1.1142 -3.0271 0.2249 0
M  V30 22 H -1.4039 -0.6899 1.0767 0
M  V30 23 H 0.3255 -0.446 1.0374 0
M  V30 24 H 0.3312 -0.845 -1.4583 0
M  V30 25 H -1.4053 -1.1061 -1.4167 0
M  V30 26 H -3.0347 1.1349 -1.3281 0
M  V30 27 H 2.1304 1.0144 -0.7971 0
M  V30 28 H -2.5301 3.581 -1.5027 0
M  V30 29 H -0.3224 5.3189 -1.4427 0
M  V30 30 H 3.3618 3.164 -0.8715 0
M  V30 31 H 2.1527 5.2943 -1.1909 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 12 14
M  V30 18 1 16 17
M  V30 19 1 4 18
M  V30 20 1 5 19
M  V30 21 1 6 20
M  V30 22 1 6 21
M  V30 23 1 7 22
M  V30 24 1 7 23
M  V30 25 1 8 24
M  V30 26 1 8 25
M  V30 27 1 11 26
M  V30 28 1 13 27
M  V30 29 1 14 28
M  V30 30 1 15 29
M  V30 31 1 16 30
M  V30 32 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3713

>  <DATABASE_ID>
DB03171

>  <SMILES>
OP(O)(=O)OCCCC1=CNC2=C1C=CC=C2

$$$$
DB03145
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.0826 -1.8192 -2.6469 0
M  V30 2 C -0.6833 -1.296 -1.1254 0
M  V30 3 C -0.1474 -3.4387 -2.0987 0
M  V30 4 C -0.8986 -2.3924 -0.3041 0
M  V30 5 C -0.9002 0.1569 -0.8479 0
M  V30 6 N -0.5795 -3.6157 -0.871 0
M  V30 7 C -1.4232 -2.3762 1.0872 0
M  V30 8 C 0.3522 0.8191 -0.2837 0
M  V30 9 O 0.0525 2.1645 0.0447 0
M  V30 10 P 1.2197 3.0403 0.6932 0
M  V30 11 O 2.5313 3.0319 -0.0116 0
M  V30 12 O 1.3405 2.5236 2.1978 0
M  V30 13 O 0.6097 4.5001 0.8777 0
M  V30 14 H 0.1523 -4.2646 -2.7301 0
M  V30 15 H -1.2202 0.6862 -1.7544 0
M  V30 16 H -1.7289 0.2822 -0.1393 0
M  V30 17 H -2.4504 -1.9991 1.1031 0
M  V30 18 H -1.4235 -3.3822 1.5182 0
M  V30 19 H -0.8052 -1.7353 1.7237 0
M  V30 20 H 1.1645 0.8007 -1.0186 0
M  V30 21 H 0.6939 0.2986 0.618 0
M  V30 22 H 2.108 1.9341 2.307 0
M  V30 23 H 1.3106 5.1627 1.0033 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 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 4 6
M  V30 14 1 3 14
M  V30 15 1 5 15
M  V30 16 1 5 16
M  V30 17 1 7 17
M  V30 18 1 7 18
M  V30 19 1 7 19
M  V30 20 1 8 20
M  V30 21 1 8 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1137

>  <DATABASE_ID>
DB03145

>  <SMILES>
CC1=C(CCOP(O)(O)=O)SC=N1

$$$$
DB02879
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.4923 -2.4092 -0.166 0
M  V30 2 O -1.5767 -3.4228 0.3064 0
M  V30 3 O -3.4842 -2.6865 -1.1773 0
M  V30 4 O -1.6273 -1.1292 -0.6589 0
M  V30 5 O -3.269 -1.8126 1.1103 0
M  V30 6 C -0.4484 -0.7726 0.0586 0 CFG=1
M  V30 7 C 0.7716 -1.5242 -0.5099 0 CFG=2
M  V30 8 C -0.2342 0.7407 -0.0774 0 CFG=1
M  V30 9 O 1.9728 -1.12 0.1345 0
M  V30 10 O 0.8863 -1.3023 -1.9078 0
M  V30 11 O -1.2211 1.4831 0.6535 0
M  V30 12 C 1.1201 1.1449 0.525 0 CFG=1
M  V30 13 C 2.2582 0.2805 -0.0345 0 CFG=1
M  V30 14 S -2.6953 1.7743 0.0417 0
M  V30 15 O 1.3581 2.5278 0.2332 0
M  V30 16 C 3.5827 0.5595 0.6884 0
M  V30 17 O -3.0636 3.1194 0.4157 0
M  V30 18 O -3.5406 0.6385 0.3514 0
M  V30 19 O -2.4787 1.8225 -1.5495 0
M  V30 20 O 3.5007 0.1438 2.0533 0
M  V30 21 H -3.7074 -0.9687 0.8299 0
M  V30 22 H -0.5734 -1.003 1.1251 0
M  V30 23 H 0.6588 -2.6006 -0.3575 0
M  V30 24 H -0.2648 1.0538 -1.1274 0
M  V30 25 H 1.3599 -2.0762 -2.2606 0
M  V30 26 H 1.071 1.0443 1.6171 0
M  V30 27 H 2.4144 0.5029 -1.0978 0
M  V30 28 H 0.7701 3.0439 0.8161 0
M  V30 29 H 4.3953 -0.0114 0.2269 0
M  V30 30 H 3.8473 1.6205 0.6613 0
M  V30 31 H -2.4561 2.7651 -1.8194 0
M  V30 32 H 3.2696 -0.8042 2.0233 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 12 13
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 10 25
M  V30 26 1 12 26
M  V30 27 1 13 27
M  V30 28 1 15 28
M  V30 29 1 16 29
M  V30 30 1 16 30
M  V30 31 1 19 31
M  V30 32 1 20 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 8 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447561

>  <DATABASE_ID>
DB02879

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

$$$$
DB03148
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.3987 -2.6341 1.9751 0 CFG=1
M  V30 2 O 1.1626 -4.1034 2.0918 0
M  V30 3 O 0.3787 -1.8681 0.9934 0
M  V30 4 O 1.0922 -1.8811 3.3625 0
M  V30 5 C 3.0231 -2.0808 1.5271 0
M  V30 6 C -0.1839 -2.6192 -0.0792 0
M  V30 7 P 3.6773 -2.4757 -0.0658 0
M  V30 8 C -0.857 -1.6943 -1.0901 0 CFG=1
M  V30 9 O 2.8639 -2.1154 -1.2665 0
M  V30 10 O 5.128 -1.7981 -0.1134 0
M  V30 11 O 4.0755 -4.0217 -0.038 0
M  V30 12 O -1.9877 -1.0331 -0.4815 0
M  V30 13 C 0.0411 -0.5818 -1.6218 0 CFG=1
M  V30 14 C -2.0886 0.2971 -1.0563 0 CFG=2
M  V30 15 O 0.8864 -0.9981 -2.6888 0
M  V30 16 C -0.9925 0.4132 -2.1207 0 CFG=2
M  V30 17 N -1.9632 1.28 0.006 0
M  V30 18 O -1.4756 -0.0182 -3.4061 0
M  V30 19 C -2.1943 2.6212 -0.1402 0
M  V30 20 C -1.6092 1.0672 1.3118 0
M  V30 21 N -2.5668 3.2715 -1.2536 0
M  V30 22 C -1.9471 3.1676 1.108 0
M  V30 23 N -1.5749 2.1871 2.0052 0
M  V30 24 C -2.6932 4.5931 -1.0168 0
M  V30 25 C -2.1078 4.5582 1.2301 0
M  V30 26 N -2.487 5.2621 0.1386 0
M  V30 27 N -1.8964 5.239 2.4068 0
M  V30 28 H 0.2532 -2.1794 3.764 0
M  V30 29 H 3.0246 -0.9881 1.6117 0
M  V30 30 H 3.7235 -2.4433 2.2873 0
M  V30 31 H 0.5966 -3.2114 -0.5649 0
M  V30 32 H -0.9263 -3.3002 0.35 0
M  V30 33 H -1.2408 -2.3109 -1.9127 0
M  V30 34 H 5.5446 -1.8014 -0.9954 0
M  V30 35 H 4.3253 -4.3999 -0.9016 0
M  V30 36 H 0.6441 -0.1177 -0.833 0
M  V30 37 H -3.095 0.3993 -1.4774 0
M  V30 38 H 1.6606 -1.452 -2.2783 0
M  V30 39 H -0.5821 1.418 -2.2553 0
M  V30 40 H -0.6761 -0.3304 -3.8803 0
M  V30 41 H -1.3883 0.083 1.7056 0
M  V30 42 H -2.9987 5.2001 -1.8644 0
M  V30 43 H -1.6251 4.7226 3.2309 0
M  V30 44 H -2.0443 6.2349 2.4157 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 14 16
M  V30 28 1 22 23
M  V30 29 1 25 26
M  V30 30 1 4 28
M  V30 31 1 5 29
M  V30 32 1 5 30
M  V30 33 1 6 31
M  V30 34 1 6 32
M  V30 35 1 8 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 18 40
M  V30 43 1 20 41
M  V30 44 1 24 42
M  V30 45 1 27 43
M  V30 46 1 27 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 8 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
92199

>  <DATABASE_ID>
DB03148

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

$$$$
DB03342
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 -3.0199 4.0281 0.7736 0
M  V30 2 C -2.5717 2.9646 1.1606 0
M  V30 3 O -2.9911 2.4108 2.3114 0
M  V30 4 C -1.5377 2.1559 0.4704 0
M  V30 5 C -1.1371 0.8976 0.9454 0
M  V30 6 C -0.9593 2.6786 -0.6883 0
M  V30 7 C -0.1411 0.158 0.2911 0
M  V30 8 C 0.0016 1.9433 -1.3805 0
M  V30 9 N 0.2988 -1.0922 0.7357 0
M  V30 10 C 0.4014 0.6901 -0.9062 0
M  V30 11 C -0.2415 -1.7839 1.8599 0
M  V30 12 N 1.2813 -0.1322 -1.6441 0
M  V30 13 N -1.6036 -2.1998 1.8041 0
M  V30 14 N 0.3788 -3.0429 2.1307 0
M  V30 15 C 2.274 0.2942 -2.5021 0
M  V30 16 O 2.6056 1.4563 -2.7082 0
M  V30 17 C 2.9898 -0.8533 -3.1662 0
M  V30 18 H -3.6608 3.0426 2.6467 0
M  V30 19 H -1.6065 0.5077 1.8445 0
M  V30 20 H -1.2654 3.6516 -1.0681 0
M  V30 21 H 0.407 2.3535 -2.3015 0
M  V30 22 H 1.2846 -1.2482 0.5767 0
M  V30 23 H -0.1089 -1.1609 2.7522 0
M  V30 24 H 1.1495 -1.1253 -1.4988 0
M  V30 25 H -1.7339 -2.6655 0.9147 0
M  V30 26 H -1.6901 -2.9209 2.5155 0
M  V30 27 H 0.4028 -3.5552 1.2557 0
M  V30 28 H 1.3452 -2.8668 2.388 0
M  V30 29 H 3.715 -1.2797 -2.468 0
M  V30 30 H 3.5118 -0.4934 -4.0572 0
M  V30 31 H 2.279 -1.6273 -3.4699 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 8 10
M  V30 18 1 3 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 9 22
M  V30 23 1 11 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 13 26
M  V30 27 1 14 27
M  V30 28 1 14 28
M  V30 29 1 17 29
M  V30 30 1 17 30
M  V30 31 1 17 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
3364666

>  <DATABASE_ID>
DB03342

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

$$$$
DB03326
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.0191 3.0703 0.4035 0 CFG=1
M  V30 2 O 2.6067 1.8635 1.0557 0
M  V30 3 O 1.5563 2.9003 -1.1209 0
M  V30 4 O 0.7386 3.6738 1.1672 0
M  V30 5 O 2.9845 4.34 0.3261 0
M  V30 6 C 1.8263 1.6722 -1.7726 0 CFG=2
M  V30 7 C -0.3691 2.8057 1.325 0
M  V30 8 C 1.6439 1.7799 -3.2803 0 CFG=2
M  V30 9 C 0.8104 0.6086 -1.4249 0
M  V30 10 C -0.7367 2.5728 2.7946 0 CFG=1
M  V30 11 O 1.3673 0.4424 -3.7518 0
M  V30 12 C 2.8827 2.3114 -3.9957 0
M  V30 13 C 0.8653 -0.3138 -2.6342 0 CFG=2
M  V30 14 O -1.7188 1.5108 2.835 0
M  V30 15 C 0.4156 2.0945 3.6743 0 CFG=1
M  V30 16 O 2.6385 2.3979 -5.3989 0
M  V30 17 N -0.3985 -0.9505 -2.9676 0
M  V30 18 C -1.0598 0.2951 3.2602 0 CFG=2
M  V30 19 O 0.1045 2.2842 5.0587 0
M  V30 20 C 0.4239 0.6094 3.4249 0
M  V30 21 C -1.4994 -0.1684 -3.3397 0
M  V30 22 C -0.5217 -2.3143 -2.8125 0
M  V30 23 N -1.2941 -0.7649 2.2919 0
M  V30 24 O -1.4277 1.0589 -3.3947 0
M  V30 25 N -2.6897 -0.7968 -3.624 0
M  V30 26 C -1.6776 -2.935 -3.0353 0
M  V30 27 C -0.8666 -2.0559 2.367 0
M  V30 28 C -1.9104 -0.6462 1.0675 0
M  V30 29 C -2.7932 -2.0801 -3.4756 0
M  V30 30 N -0.225 -2.7111 3.3462 0
M  V30 31 C -1.18 -2.6518 1.1735 0
M  V30 32 N -1.8295 -1.7559 0.3575 0
M  V30 33 N -4.0022 -2.6418 -3.7495 0
M  V30 34 C 0.1039 -4.0209 3.0936 0
M  V30 35 C -0.7926 -4.0465 0.932 0
M  V30 36 N -0.1379 -4.6756 1.9951 0
M  V30 37 N 0.738 -4.6326 4.1148 0
M  V30 38 O -1.0085 -4.6113 -0.1355 0
M  V30 39 H 2.5378 5.1072 -0.0745 0
M  V30 40 H 2.8396 1.326 -1.5337 0
M  V30 41 H -1.2251 3.2447 0.8004 0
M  V30 42 H -0.1838 1.8476 0.8348 0
M  V30 43 H 0.7843 2.4096 -3.54 0
M  V30 44 H 1.0465 0.0784 -0.4965 0
M  V30 45 H -0.1779 1.0551 -1.2773 0
M  V30 46 H -1.1939 3.4779 3.2093 0
M  V30 47 H 3.1551 3.3072 -3.634 0
M  V30 48 H 3.7352 1.6384 -3.8578 0
M  V30 49 H 1.622 -1.0872 -2.4505 0
M  V30 50 H 1.3754 2.5772 3.4769 0
M  V30 51 H 2.1345 1.5933 -5.6338 0
M  V30 52 H -1.5215 -0.0184 4.2034 0
M  V30 53 H 0.11 3.2433 5.2325 0
M  V30 54 H 0.978 0.3786 2.5086 0
M  V30 55 H 0.8666 0.03 4.2416 0
M  V30 56 H 0.3439 -2.874 -2.4731 0
M  V30 57 H -1.8179 -3.9961 -2.89 0
M  V30 58 H -2.3865 0.269 0.7363 0
M  V30 59 H 0.0107 -2.315 4.2454 0
M  V30 60 H -4.7535 -2.0245 -4.0276 0
M  V30 61 H -4.1994 -3.6198 -3.5989 0
M  V30 62 H 0.951 -4.2012 4.9991 0
M  V30 63 H 1.0024 -5.6019 3.9825 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 11 13
M  V30 39 1 18 20
M  V30 40 1 26 29
M  V30 41 1 31 32
M  V30 42 1 35 36
M  V30 43 1 5 39
M  V30 44 1 6 40
M  V30 45 1 7 41
M  V30 46 1 7 42
M  V30 47 1 8 43
M  V30 48 1 9 44
M  V30 49 1 9 45
M  V30 50 1 10 46
M  V30 51 1 12 47
M  V30 52 1 12 48
M  V30 53 1 13 49
M  V30 54 1 15 50
M  V30 55 1 16 51
M  V30 56 1 18 52
M  V30 57 1 19 53
M  V30 58 1 20 54
M  V30 59 1 20 55
M  V30 60 1 22 56
M  V30 61 1 26 57
M  V30 62 1 28 58
M  V30 63 1 30 59
M  V30 64 1 33 60
M  V30 65 1 33 61
M  V30 66 1 37 62
M  V30 67 1 37 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 1 6 8 10 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
49866787

>  <DATABASE_ID>
DB03326

>  <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OC2CC(OC2CO)N2C=CC(N)=NC2=O)O1

$$$$
DB02732
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 83 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.6293 0.6515 0.4071 0 CFG=1
M  V30 2 O 1.7161 1.9932 1.0545 0
M  V30 3 O 1.8007 -0.6489 1.2938 0
M  V30 4 O 0.4136 0.3786 -0.5995 0
M  V30 5 O 2.8645 0.4833 -0.6245 0
M  V30 6 P 0.8286 -0.9831 2.5144 0 CFG=2
M  V30 7 C -0.1088 1.4587 -1.3468 0
M  V30 8 O -0.5766 -0.5893 2.1689 0
M  V30 9 O 1.4122 0.0289 3.6363 0
M  V30 10 O 1.0698 -2.4116 2.9621 0 CHG=-1
M  V30 11 C -0.0446 1.1585 -2.8412 0 CFG=1
M  V30 12 C 1.5874 -0.4633 4.9491 0
M  V30 13 O -0.7036 2.2025 -3.585 0
M  V30 14 C 1.376 1.1035 -3.3969 0 CFG=1
M  V30 15 C 0.3319 -0.3125 5.8305 0 CFG=1
M  V30 16 C -0.0317 2.3287 -4.8669 0 CFG=2
M  V30 17 O 2.0461 -0.1324 -3.1824 0
M  V30 18 C 1.1167 1.3129 -4.8795 0 CFG=2
M  V30 19 O -0.8945 -0.4573 5.0857 0
M  V30 20 C 0.2795 -1.4009 6.903 0 CFG=1
M  V30 21 N 0.4182 3.7013 -5.0237 0
M  V30 22 O 0.6974 0.0671 -5.4644 0
M  V30 23 C -1.4639 -1.7442 5.3644 0 CFG=2
M  V30 24 O -0.58 -1.0326 7.9932 0
M  V30 25 C -0.4104 -2.5313 6.1475 0 CFG=2
M  V30 26 C 0.9406 4.2267 -6.1746 0
M  V30 27 C 0.4036 4.702 -4.0881 0
M  V30 28 N -1.9902 -2.35 4.1148 0 CHG=1
M  V30 29 O -0.975 -3.5024 7.0268 0
M  V30 30 N 1.1334 3.6024 -7.3468 0
M  V30 31 C 1.2431 5.5421 -5.865 0
M  V30 32 N 0.9116 5.8243 -4.5553 0
M  V30 33 C -1.4693 -3.4648 3.5622 0
M  V30 34 C -2.9529 -1.6639 3.4511 0
M  V30 35 C 1.677 4.4402 -8.2525 0
M  V30 36 C 1.8112 6.3163 -6.8908 0
M  V30 37 C -1.8249 -3.8651 2.2751 0
M  V30 38 C -3.4138 -2.0869 2.2063 0
M  V30 39 N 2.0228 5.7368 -8.095 0
M  V30 40 N 2.1638 7.6363 -6.7286 0
M  V30 41 C -2.8325 -3.1931 1.5783 0
M  V30 42 C -1.0182 -4.9478 1.6825 0
M  V30 43 C -3.2242 -3.5124 0.1578 0
M  V30 44 O -1.5415 -5.9264 1.174 0
M  V30 45 N 0.3326 -4.7657 1.7397 0
M  V30 46 C -2.6245 -2.5467 -0.8461 0
M  V30 47 O -3.323 -1.6974 -1.4039 0
M  V30 48 C -1.1482 -2.659 -1.1234 0
M  V30 49 H 3.6746 0.8119 -0.1878 0
M  V30 50 H -1.1507 1.6092 -1.0437 0
M  V30 51 H 0.4125 2.3973 -1.1266 0
M  V30 52 H -0.5643 0.2118 -3.0355 0
M  V30 53 H 1.9547 -1.4932 4.9234 0
M  V30 54 H 2.4018 0.1071 5.4109 0
M  V30 55 H 1.9891 1.9269 -3.0105 0
M  V30 56 H 0.3122 0.6923 6.2656 0
M  V30 57 H -0.7723 2.1364 -5.6511 0
M  V30 58 H 2.3149 -0.1425 -2.2363 0
M  V30 59 H 2.0113 1.6321 -5.4216 0
M  V30 60 H 1.2493 -1.6835 7.3222 0
M  V30 61 H 1.2541 -0.613 -5.0291 0
M  V30 62 H -2.3537 -1.5939 5.9921 0
M  V30 63 H -0.1736 -0.2673 8.4448 0
M  V30 64 H 0.329 -3.0242 5.5143 0
M  V30 65 H 0.0135 4.5637 -3.087 0
M  V30 66 H -1.1427 -3.0378 7.8753 0
M  V30 67 H -0.7025 -4.0046 4.1034 0
M  V30 68 H -3.3043 -0.7389 3.8989 0
M  V30 69 H 1.8633 4.019 -9.2363 0
M  V30 70 H -4.1551 -1.4823 1.6854 0
M  V30 71 H 1.9978 8.0822 -5.838 0
M  V30 72 H 2.5544 8.1266 -7.5163 0
M  V30 73 H -2.9685 -4.5305 -0.1439 0
M  V30 74 H -4.3175 -3.459 0.0714 0
M  V30 75 H 0.7695 -3.9106 2.1241 0
M  V30 76 H 0.9489 -5.4553 1.3332 0
M  V30 77 H -0.8889 -2.0352 -1.9826 0
M  V30 78 H -0.5784 -2.3239 -0.2547 0
M  V30 79 H -0.8967 -3.695 -1.363 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 48 1 16 18
M  V30 49 1 23 25
M  V30 50 1 31 32
M  V30 51 1 36 39
M  V30 52 1 38 41
M  V30 53 1 5 49
M  V30 54 1 7 50
M  V30 55 1 7 51
M  V30 56 1 11 52
M  V30 57 1 12 53
M  V30 58 1 12 54
M  V30 59 1 14 55
M  V30 60 1 15 56
M  V30 61 1 16 57
M  V30 62 1 17 58
M  V30 63 1 18 59
M  V30 64 1 20 60
M  V30 65 1 22 61
M  V30 66 1 23 62
M  V30 67 1 24 63
M  V30 68 1 25 64
M  V30 69 1 27 65
M  V30 70 1 29 66
M  V30 71 1 33 67
M  V30 72 1 34 68
M  V30 73 1 35 69
M  V30 74 1 38 70
M  V30 75 1 40 71
M  V30 76 1 40 72
M  V30 77 1 43 73
M  V30 78 1 43 74
M  V30 79 1 45 75
M  V30 80 1 45 76
M  V30 81 1 48 77
M  V30 82 1 48 78
M  V30 83 1 48 79
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>
5288882

>  <DATABASE_ID>
DB02732

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

$$$$
DB03012
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.7678 2.7331 -1.607 0
M  V30 2 O 2.8841 3.035 -2.4606 0
M  V30 3 O 0.4334 3.2143 -1.8428 0
M  V30 4 N 1.7306 1.0995 -1.3502 0
M  V30 5 N 2.1871 3.2352 -0.0819 0
M  V30 6 C 0.6675 0.5386 -0.4806 0 CFG=2
M  V30 7 C 1.1309 0.5884 0.9673 0
M  V30 8 C 0.4036 -0.9142 -0.9036 0
M  V30 9 O 1.9913 -0.1123 1.4788 0
M  V30 10 O 0.5357 1.5662 1.6863 0
M  V30 11 C -0.8019 -1.5142 -0.218 0
M  V30 12 C -0.644 -2.3602 0.888 0
M  V30 13 C -2.0954 -1.2114 -0.6651 0
M  V30 14 C -1.7601 -2.8943 1.5335 0
M  V30 15 C -3.2097 -1.747 -0.0176 0
M  V30 16 C -3.042 -2.5875 1.0811 0
M  V30 17 H 2.6659 0.722 -1.1908 0
M  V30 18 H 2.6395 4.1487 -0.1533 0
M  V30 19 H 1.3454 3.303 0.4969 0
M  V30 20 H -0.2598 1.1124 -0.5874 0
M  V30 21 H 1.2858 -1.5408 -0.7152 0
M  V30 22 H 0.2423 -0.9627 -1.9893 0
M  V30 23 H 0.9214 1.4573 2.5828 0
M  V30 24 H 0.3496 -2.6101 1.2562 0
M  V30 25 H -2.2452 -0.5584 -1.5229 0
M  V30 26 H -1.6291 -3.552 2.3891 0
M  V30 27 H -4.2096 -1.5097 -0.3722 0
M  V30 28 H -3.9107 -3.0058 1.5831 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 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 5 19
M  V30 20 1 6 20
M  V30 21 1 8 21
M  V30 22 1 8 22
M  V30 23 1 10 23
M  V30 24 1 12 24
M  V30 25 1 13 25
M  V30 26 1 14 26
M  V30 27 1 15 27
M  V30 28 1 16 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446382

>  <DATABASE_ID>
DB03012

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

$$$$
DB03113
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.0602 0.0 -1.5498 0
M  V30 2 O -0.0827 -0.4263 -2.5859 0
M  V30 3 O -0.4553 0.5877 -0.1988 0
M  V30 4 O -2.075 1.1356 -2.0174 0
M  V30 5 O -2.0528 -1.1487 -1.0636 0
M  V30 6 C 0.4749 -0.2303 0.4919 0 CFG=2
M  V30 7 C 0.3229 -0.1517 2.0009 0
M  V30 8 C 1.8915 0.1717 0.1108 0
M  V30 9 O 1.1358 -0.5476 2.8238 0
M  V30 10 O -0.8571 0.3531 2.4139 0
M  V30 11 F 2.1002 1.4798 0.4329 0
M  V30 12 H -1.6043 1.9123 -2.3701 0
M  V30 13 H -2.5334 -1.5377 -1.8158 0
M  V30 14 H 0.3072 -1.2816 0.2283 0
M  V30 15 H 2.0527 0.0827 -0.9666 0
M  V30 16 H 2.6467 -0.4252 0.6303 0
M  V30 17 H -0.8061 0.3391 3.3915 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 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>
5288237

>  <DATABASE_ID>
DB03113

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

$$$$
DB02908
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.6695 0.2503 1.6695 0
M  V30 2 O 2.7373 1.1335 2.2227 0
M  V30 3 O 2.2329 -1.2462 1.5007 0
M  V30 4 O 0.5076 -0.0029 2.7459 0
M  V30 5 C 0.9037 0.6857 0.0895 0
M  V30 6 P 0.2588 2.3727 -0.0138 0
M  V30 7 C -0.017 -0.3869 -0.4913 0
M  V30 8 O 1.1563 3.5122 0.336 0
M  V30 9 O -1.1179 2.4429 0.8059 0
M  V30 10 O -0.2927 2.5538 -1.5133 0
M  V30 11 C 0.3424 -1.0752 -1.6603 0
M  V30 12 C -1.2328 -0.702 0.13 0
M  V30 13 C -0.4968 -2.0554 -2.1928 0
M  V30 14 C -2.0701 -1.6826 -0.4046 0
M  V30 15 C -1.7026 -2.359 -1.5652 0
M  V30 16 H 2.8376 -1.5089 2.2182 0
M  V30 17 H 0.8433 -0.0729 3.6587 0
M  V30 18 H 1.7737 0.7331 -0.5796 0
M  V30 19 H -1.4351 3.3552 0.9396 0
M  V30 20 H -0.48 3.4827 -1.741 0
M  V30 21 H 1.2786 -0.8563 -2.1689 0
M  V30 22 H -1.5431 -0.1878 1.0381 0
M  V30 23 H -0.2086 -2.5823 -3.0986 0
M  V30 24 H -3.0104 -1.9174 0.0871 0
M  V30 25 H -2.3555 -3.1219 -1.9801 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 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 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 16 1 3 16
M  V30 17 1 4 17
M  V30 18 1 5 18
M  V30 19 1 9 19
M  V30 20 1 10 20
M  V30 21 1 11 21
M  V30 22 1 12 22
M  V30 23 1 13 23
M  V30 24 1 14 24
M  V30 25 1 15 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
447537

>  <DATABASE_ID>
DB02908

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

$$$$
DB02897
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 P 0.8107 -0.8107 0.3242 0
M  V30 2 O -0.2033 -1.8394 0.6816 0
M  V30 3 O 0.575 0.0345 -0.9969 0
M  V30 4 O 1.0941 0.2585 1.4744 0
M  V30 5 O 2.2707 -1.4262 0.117 0
M  V30 6 C -0.4849 0.803 -1.2868 0
M  V30 7 O -0.5669 1.3996 -2.3558 0
M  V30 8 C -1.5633 0.8784 -0.2487 0
M  V30 9 H 1.2982 -0.1791 2.3209 0
M  V30 10 H 2.2494 -2.2283 -0.4366 0
M  V30 11 H -2.3401 1.5683 -0.5942 0
M  V30 12 H -1.1692 1.2717 0.6898 0
M  V30 13 H -2.0254 -0.1005 -0.1086 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
186

>  <DATABASE_ID>
DB02897

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

$$$$
DB03248
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.3636 1.5241 -0.9624 0
M  V30 2 O 2.2415 0.6913 -1.8289 0
M  V30 3 O -0.0863 0.9339 -0.6263 0
M  V30 4 O 1.9659 1.8808 0.4709 0
M  V30 5 O 1.0464 2.9762 -1.5415 0
M  V30 6 C -0.2181 -0.4783 -0.5762 0 CFG=1
M  V30 7 C 0.7825 -1.159 0.3652 0
M  V30 8 C -1.6635 -0.8159 -0.1944 0
M  V30 9 O 1.6283 -0.5944 1.0475 0
M  V30 10 O 0.6867 -2.5023 0.3666 0
M  V30 11 C -2.0798 -0.2564 1.1616 0
M  V30 12 H 2.1568 1.0514 0.9659 0
M  V30 13 H 1.866 3.4324 -1.7989 0
M  V30 14 H -0.0196 -0.8615 -1.5845 0
M  V30 15 H -1.8163 -1.9011 -0.1955 0
M  V30 16 H -2.3365 -0.3931 -0.9507 0
M  V30 17 H 1.3943 -2.8129 0.9702 0
M  V30 18 H -3.1233 -0.5152 1.3685 0
M  V30 19 H -1.4665 -0.6694 1.9683 0
M  V30 20 H -1.9946 0.8343 1.1872 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 4 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 11 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754119

>  <DATABASE_ID>
DB03248

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

$$$$
DB02726
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 P -1.0575 0.9761 -0.0813 0
M  V30 2 O -0.7683 1.227 1.3571 0
M  V30 3 O 0.2036 0.7115 -1.0323 0
M  V30 4 O -2.0174 -0.2639 -0.3735 0
M  V30 5 O -1.8352 2.1587 -0.8169 0
M  V30 6 C 1.3296 0.0907 -0.444 0
M  V30 7 C 1.0323 -1.2271 0.2573 0
M  V30 8 O -0.0638 -1.7606 0.365 0
M  V30 9 O 2.1338 -1.7949 0.7844 0
M  V30 10 H -1.6191 -1.0871 -0.0088 0
M  V30 11 H -2.6231 2.4221 -0.3107 0
M  V30 12 H 1.7768 0.7826 0.2767 0
M  V30 13 H 2.0506 -0.106 -1.2429 0
M  V30 14 H 1.821 -2.6159 1.2202 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 4 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
529

>  <DATABASE_ID>
DB02726

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

$$$$
DB02905
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 3.834 1.467 -1.8748 0
M  V30 2 O 5.1178 2.123 -1.518 0
M  V30 3 O 2.6654 1.5041 -0.7837 0
M  V30 4 O 3.1253 2.0502 -3.1763 0
M  V30 5 O 3.9518 -0.0831 -2.2336 0
M  V30 6 C 2.9636 0.991 0.5056 0
M  V30 7 C 1.8118 0.1261 1.0287 0 CFG=1
M  V30 8 O 0.6416 0.9637 1.195 0
M  V30 9 C 1.4153 -1.0183 0.095 0 CFG=1
M  V30 10 C -0.3703 0.5492 0.2497 0 CFG=1
M  V30 11 O 0.8494 -2.1123 0.8369 0
M  V30 12 C 0.3007 -0.4128 -0.7377 0 CFG=2
M  V30 13 N -1.512 0.0128 0.9763 0
M  V30 14 O -0.5512 -1.3998 -1.3092 0
M  V30 15 C -2.778 -0.1592 0.4914 0
M  V30 16 C -1.5564 -0.3682 2.2989 0
M  V30 17 C -3.4983 -0.6319 1.5422 0
M  V30 18 C -3.4013 0.0329 -0.7682 0
M  V30 19 N -2.7609 -0.7692 2.6652 0
M  V30 20 N -4.8149 -0.9032 1.3793 0
M  V30 21 N -4.6639 -0.2208 -0.9163 0
M  V30 22 C -5.413 -0.6964 0.1522 0
M  V30 23 O -6.6121 -0.9426 0.0376 0
M  V30 24 H 3.0993 3.0249 -3.164 0
M  V30 25 H 4.615 -0.2253 -2.9344 0
M  V30 26 H 3.8868 0.4014 0.4836 0
M  V30 27 H 3.118 1.8497 1.1671 0
M  V30 28 H 2.0765 -0.2504 2.023 0
M  V30 29 H 2.2346 -1.4232 -0.5046 0
M  V30 30 H -0.734 1.4462 -0.2647 0
M  V30 31 H 1.5716 -2.5502 1.3239 0
M  V30 32 H 0.7262 0.1676 -1.5625 0
M  V30 33 H -0.5581 -2.1433 -0.6677 0
M  V30 34 H -0.689 -0.3295 2.9455 0
M  V30 35 H -2.8167 0.4021 -1.6255 0
M  V30 36 H -5.3625 -1.25 2.1494 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 1 20 22
M  V30 22 2 22 23
M  V30 23 1 10 12
M  V30 24 1 17 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 18 35
M  V30 38 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446493

>  <DATABASE_ID>
DB02905

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]1O)N1C=NC2=C1C=NC(=O)N2

$$$$
DB02770
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 -0.1621 -3.8971 2.9217 0
M  V30 2 O 0.6838 -4.9327 2.2707 0
M  V30 3 O -0.3646 -2.5386 2.1017 0
M  V30 4 O -1.6335 -4.4114 3.2587 0
M  V30 5 O 0.3914 -3.45 4.3478 0
M  V30 6 C -1.161 -1.5168 2.6811 0
M  V30 7 C -1.298 -0.3308 1.7221 0 CFG=1
M  V30 8 O 0.0077 0.2711 1.54 0
M  V30 9 C -1.818 -0.7125 0.3356 0 CFG=1
M  V30 10 C 0.4097 0.1123 0.1591 0 CFG=1
M  V30 11 O -2.5385 0.3791 -0.2597 0
M  V30 12 C -0.5457 -0.9093 -0.4676 0 CFG=2
M  V30 13 N 0.4539 1.4195 -0.4802 0
M  V30 14 O -0.761 -0.7816 -1.8676 0
M  V30 15 C 1.1494 1.7363 -1.6188 0
M  V30 16 C -0.1288 2.5764 -0.0321 0
M  V30 17 C 0.941 3.0918 -1.7978 0
M  V30 18 C 1.9212 1.0479 -2.5255 0
M  V30 19 N 0.1433 3.6017 -0.8099 0
M  V30 20 N 1.4647 3.7952 -2.815 0
M  V30 21 N 2.4588 1.7457 -3.5474 0
M  V30 22 C 2.2091 3.0646 -3.6442 0
M  V30 23 N 2.7794 3.7124 -4.7031 0
M  V30 24 H -1.619 -5.3572 3.4953 0
M  V30 25 H 1.3669 -3.4593 4.3618 0
M  V30 26 H -2.153 -1.9154 2.9162 0
M  V30 27 H -0.68 -1.1847 3.607 0
M  V30 28 H -1.9359 0.4287 2.1878 0
M  V30 29 H -2.4775 -1.5852 0.3211 0
M  V30 30 H 1.4395 -0.2633 0.156 0
M  V30 31 H -3.3909 0.4681 0.2052 0
M  V30 32 H -0.1493 -1.9143 -0.29 0
M  V30 33 H -1.4578 -0.0976 -1.9689 0
M  V30 34 H -0.7351 2.6197 0.8633 0
M  V30 35 H 2.1226 -0.0141 -2.4833 0
M  V30 36 H 3.3319 3.1711 -5.3431 0
M  V30 37 H 2.5983 4.6957 -4.8026 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 22 23
M  V30 23 1 10 12
M  V30 24 1 17 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 18 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>
446858

>  <DATABASE_ID>
DB02770

>  <SMILES>
[H]N([H])C1=NC=C2N(C=NC2=N1)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

$$$$
DB02714
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.0304 -2.7621 -0.9742 0
M  V30 2 O -2.6197 -4.1266 -1.0037 0
M  V30 3 O -0.7338 -2.5694 -0.0601 0
M  V30 4 O -1.623 -2.2217 -2.4172 0
M  V30 5 O -3.0627 -1.6627 -0.4569 0
M  V30 6 C -0.1264 -1.2902 -0.0291 0 CFG=1
M  V30 7 C -0.0825 -0.738 1.3827 0 CFG=1
M  V30 8 C 1.3537 -1.3303 -0.3665 0 CFG=2
M  V30 9 O 0.2857 -1.7799 2.3028 0
M  V30 10 C 1.0442 0.3121 1.2696 0 CFG=1
M  V30 11 O 1.9129 -0.1158 0.1871 0
M  V30 12 C 1.6331 -1.3722 -1.8653 0
M  V30 13 N 0.5482 1.6708 1.0206 0
M  V30 14 O 3.0419 -1.348 -2.0948 0
M  V30 15 C -0.0623 2.3137 2.0935 0
M  V30 16 C 0.687 2.2953 -0.205 0
M  V30 17 O -0.2276 1.7997 3.1968 0
M  V30 18 N -0.5086 3.5861 1.8525 0
M  V30 19 C 0.24 3.5338 -0.4253 0
M  V30 20 C -0.4186 4.2591 0.6703 0
M  V30 21 O -0.8555 5.3916 0.5082 0
M  V30 22 H -2.185 -2.6235 -3.1065 0
M  V30 23 H -3.7461 -2.0699 0.1097 0
M  V30 24 H -0.6458 -0.5739 -0.6785 0
M  V30 25 H -1.0463 -0.3409 1.7135 0
M  V30 26 H 1.8625 -2.1744 0.1165 0
M  V30 27 H -0.2271 -2.5713 2.0516 0
M  V30 28 H 1.6498 0.3316 2.1839 0
M  V30 29 H 1.228 -2.2796 -2.3216 0
M  V30 30 H 1.2084 -0.4997 -2.372 0
M  V30 31 H 3.4074 -0.6833 -1.4791 0
M  V30 32 H 1.1866 1.7524 -1.001 0
M  V30 33 H -0.953 4.064 2.621 0
M  V30 34 H 0.3428 4.0427 -1.3743 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 16 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
101543

>  <DATABASE_ID>
DB02714

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

$$$$
DB03327
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.0304 -3.1688 0.487 0
M  V30 2 O -0.8988 -4.0609 0.1079 0
M  V30 3 O -1.6681 -1.8849 1.3765 0
M  V30 4 O -2.8584 -2.6087 -0.7569 0
M  V30 5 O -3.1629 -3.9195 1.3252 0
M  V30 6 C -0.788 -0.9737 0.748 0
M  V30 7 C -0.3248 0.169 1.6195 0
M  V30 8 C 0.7057 1.0515 1.1941 0
M  V30 9 C -0.9352 0.4196 2.8451 0
M  V30 10 C 1.0458 2.1143 2.0434 0
M  V30 11 C 1.4791 0.783 -0.0886 0
M  V30 12 N -0.5982 1.4336 3.6731 0
M  V30 13 O 2.0106 3.0232 1.7062 0
M  V30 14 C 0.3926 2.2628 3.27 0
M  V30 15 N 0.5715 0.6287 -1.2112 0
M  V30 16 C 0.756 3.378 4.2058 0
M  V30 17 C 1.0841 0.0133 -2.4442 0 CFG=2
M  V30 18 P -0.451 -0.5413 -3.2735 0
M  V30 19 C 2.0362 -1.1627 -2.2575 0
M  V30 20 O -1.2893 -1.5803 -2.5876 0
M  V30 21 O -1.2878 0.8021 -3.5491 0
M  V30 22 O -0.0448 -0.9584 -4.7641 0
M  V30 23 H -2.2619 -2.3135 -1.4913 0
M  V30 24 H -3.3053 -4.8167 0.9783 0
M  V30 25 H -1.3346 -0.5472 -0.0968 0
M  V30 26 H 0.0823 -1.5374 0.3983 0
M  V30 27 H -1.7409 -0.2108 3.2154 0
M  V30 28 H 2.0638 -0.1234 0.102 0
M  V30 29 H 2.1958 1.5774 -0.3155 0
M  V30 30 H 1.8451 3.3013 0.79 0
M  V30 31 H 0.0846 1.5006 -1.4283 0
M  V30 32 H 0.1545 3.3308 5.1197 0
M  V30 33 H 1.8099 3.3065 4.4922 0
M  V30 34 H 0.5737 4.3472 3.7312 0
M  V30 35 H 1.5643 0.7778 -3.0644 0
M  V30 36 H 2.9917 -0.8464 -1.8285 0
M  V30 37 H 2.2458 -1.6336 -3.2236 0
M  V30 38 H 1.5959 -1.9324 -1.615 0
M  V30 39 H -2.209 0.6361 -3.8224 0
M  V30 40 H -0.7546 -1.4137 -5.2537 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 12 14
M  V30 23 1 4 23
M  V30 24 1 5 24
M  V30 25 1 6 25
M  V30 26 1 6 26
M  V30 27 1 9 27
M  V30 28 1 11 28
M  V30 29 1 11 29
M  V30 30 1 13 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 19 36
M  V30 37 1 19 37
M  V30 38 1 19 38
M  V30 39 1 21 39
M  V30 40 1 22 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>
444528

>  <DATABASE_ID>
DB03327

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

$$$$
DB02805
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.9248 -0.6494 -2.5995 0
M  V30 2 O 3.0868 -0.2964 -4.035 0
M  V30 3 O 1.4243 -0.7661 -2.0622 0
M  V30 4 O 3.596 -2.0493 -2.2366 0
M  V30 5 O 3.6587 0.3644 -1.614 0
M  V30 6 C 1.2177 -0.9821 -0.667 0 CFG=1
M  V30 7 C 0.8047 0.3237 -0.0164 0 CFG=2
M  V30 8 C -0.0245 -1.8561 -0.488 0 CFG=2
M  V30 9 O 1.0141 0.2223 1.399 0
M  V30 10 C -0.6886 0.3799 -0.391 0 CFG=1
M  V30 11 O -1.1756 -0.9771 -0.3744 0
M  V30 12 C 0.0132 -2.7196 0.7753 0
M  V30 13 N -1.4809 1.2407 0.4856 0
M  V30 14 O -1.153 -3.546 0.819 0
M  V30 15 C -1.3943 2.6081 0.2591 0
M  V30 16 C -2.2599 0.7245 1.5031 0
M  V30 17 O -0.669 3.1109 -0.5955 0
M  V30 18 N -2.1572 3.3976 1.0773 0
M  V30 19 C -2.9873 1.5075 2.3028 0
M  V30 20 C -2.9573 2.9627 2.0931 0
M  V30 21 O -3.6073 3.7194 2.8033 0
M  V30 22 H 3.5641 -2.6542 -3.0015 0
M  V30 23 H 4.4748 0.7122 -2.0181 0
M  V30 24 H 2.102 -1.4405 -0.2127 0
M  V30 25 H 1.3509 1.1973 -0.384 0
M  V30 26 H -0.204 -2.4919 -1.3626 0
M  V30 27 H 0.6525 1.038 1.7914 0
M  V30 28 H -0.7967 0.7354 -1.4242 0
M  V30 29 H 0.8897 -3.3735 0.7833 0
M  V30 30 H 0.0084 -2.1172 1.6876 0
M  V30 31 H -1.9019 -2.9663 0.5818 0
M  V30 32 H -2.2654 -0.3532 1.6367 0
M  V30 33 H -2.1155 4.3926 0.9205 0
M  V30 34 H -3.6067 1.1266 3.1038 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 14 31
M  V30 33 1 16 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
6915836

>  <DATABASE_ID>
DB02805

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

$$$$
DB02831
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.3391 0.2543 0.1695 0
M  V30 2 O -0.7382 -0.7862 -0.8359 0
M  V30 3 O 0.8419 1.041 -0.5728 0
M  V30 4 O 0.5225 -0.5795 1.2311 0
M  V30 5 O -1.3062 1.1785 0.8285 0 CHG=-1
M  V30 6 H 0.8374 0.6486 -1.4619 0
M  V30 7 H 0.4148 -1.4956 0.925 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 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
1003

>  <DATABASE_ID>
DB02831

>  <SMILES>
[H]OP([O-])(=O)O[H]

$$$$
DB02559
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 N -0.7108 -1.4221 0.9479 0
M  V30 2 C -1.259 -2.778 1.0523 0 CFG=2
M  V30 3 C -1.6405 -0.5731 1.7229 0
M  V30 4 C -0.5327 -0.9711 -0.4341 0
M  V30 5 C -1.5903 -2.8243 2.5403 0 CFG=1
M  V30 6 C -0.3372 -3.9435 0.702 0
M  V30 7 C -2.3002 -1.5 2.7525 0
M  V30 8 C 0.1679 0.404 -0.5433 0 CFG=2
M  V30 9 C -2.3613 -4.0889 2.8853 0
M  V30 10 C -1.0278 -5.2687 1.053 0
M  V30 11 C 0.2653 0.8199 -2.0215 0
M  V30 12 C 1.568 0.3813 0.0912 0
M  V30 13 C -1.5254 -5.3165 2.5036 0
M  V30 14 C 0.9903 2.1595 -2.2406 0 CFG=1
M  V30 15 C 2.2783 1.7245 -0.0586 0
M  V30 16 C 0.1932 3.3989 -1.7907 0 CFG=1
M  V30 17 C 2.358 2.1643 -1.5294 0 CFG=2
M  V30 18 N 0.9686 4.5926 -2.0255 0
M  V30 19 N -0.9986 3.6508 -2.5656 0
M  V30 20 N 2.9881 3.4741 -1.6906 0
M  V30 21 C 2.1679 4.5574 -1.2585 0 CFG=1
M  V30 22 N 2.9062 5.6903 -1.6871 0
M  V30 23 H -2.181 -2.8583 0.4561 0
M  V30 24 H -1.0912 0.2327 2.2205 0
M  V30 25 H -2.4196 -0.1231 1.0954 0
M  V30 26 H 0.0802 -1.7017 -0.976 0
M  V30 27 H -1.5012 -0.9322 -0.9502 0
M  V30 28 H -0.6626 -2.8132 3.1337 0
M  V30 29 H 0.6082 -3.8662 1.2532 0
M  V30 30 H -0.0893 -3.9368 -0.3647 0
M  V30 31 H -3.3736 -1.5879 2.548 0
M  V30 32 H -2.1739 -1.1339 3.7762 0
M  V30 33 H -0.4419 1.1506 -0.0198 0
M  V30 34 H -3.3167 -4.1147 2.3473 0
M  V30 35 H -2.5927 -4.1143 3.956 0
M  V30 36 H -1.8819 -5.4155 0.3799 0
M  V30 37 H -0.3374 -6.1007 0.8748 0
M  V30 38 H 0.8156 0.0433 -2.5705 0
M  V30 39 H -0.7348 0.8472 -2.4675 0
M  V30 40 H 1.5016 0.1391 1.158 0
M  V30 41 H 2.1763 -0.4042 -0.3746 0
M  V30 42 H -0.6587 -5.3809 3.1733 0
M  V30 43 H -2.1151 -6.2267 2.6606 0
M  V30 44 H 1.1731 2.2473 -3.3232 0
M  V30 45 H 3.2894 1.6445 0.3593 0
M  V30 46 H 1.7483 2.4649 0.5514 0
M  V30 47 H -0.0957 3.3241 -0.7362 0
M  V30 48 H 2.9998 1.4385 -2.0466 0
M  V30 49 H 0.3946 5.3688 -1.7148 0
M  V30 50 H -1.548 2.8016 -2.655 0
M  V30 51 H -0.6849 3.8844 -3.5073 0
M  V30 52 H 3.8608 3.5286 -1.1726 0
M  V30 53 H 1.9976 4.5911 -0.1772 0
M  V30 54 H 3.1359 5.4676 -2.654 0
M  V30 55 H 2.2644 6.4719 -1.7512 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 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 1 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 5 7
M  V30 23 1 10 13
M  V30 24 1 15 17
M  V30 25 1 20 21
M  V30 26 1 2 23
M  V30 27 1 3 24
M  V30 28 1 3 25
M  V30 29 1 4 26
M  V30 30 1 4 27
M  V30 31 1 5 28
M  V30 32 1 6 29
M  V30 33 1 6 30
M  V30 34 1 7 31
M  V30 35 1 7 32
M  V30 36 1 8 33
M  V30 37 1 9 34
M  V30 38 1 9 35
M  V30 39 1 10 36
M  V30 40 1 10 37
M  V30 41 1 11 38
M  V30 42 1 11 39
M  V30 43 1 12 40
M  V30 44 1 12 41
M  V30 45 1 13 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 15 45
M  V30 49 1 15 46
M  V30 50 1 16 47
M  V30 51 1 17 48
M  V30 52 1 18 49
M  V30 53 1 19 50
M  V30 54 1 19 51
M  V30 55 1 20 52
M  V30 56 1 21 53
M  V30 57 1 22 54
M  V30 58 1 22 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 2 5 8 14 16 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754203

>  <DATABASE_ID>
DB02559

>  <SMILES>
[H][C@@]12CCN(C[C@@]3([H])CC[C@]4([H])N[C@@]([H])(N)N[C@@]([H])(N)[C@]4([H])C3)[C@@]1([H])CCCC2

$$$$
DB02711
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 5.3546 -1.5162 -4.7941 0
M  V30 2 O 4.6848 -1.1062 -6.0591 0
M  V30 3 O 4.4084 -1.7568 -3.5297 0
M  V30 4 O 6.1806 -2.8719 -4.9581 0
M  V30 5 O 6.4735 -0.4826 -4.3204 0
M  V30 6 C 5.0108 -2.021 -2.2752 0
M  V30 7 C 3.9358 -2.4064 -1.2647 0
M  V30 8 C 2.9318 -1.2756 -1.0288 0
M  V30 9 C 1.904 -1.6622 0.0345 0
M  V30 10 N 0.9527 -0.6042 0.2726 0
M  V30 11 C -0.3384 -0.5339 -0.3058 0
M  V30 12 C 1.1267 0.506 1.0616 0
M  V30 13 O -0.8648 -1.3288 -1.0649 0
M  V30 14 N -0.8881 0.6825 0.1893 0
M  V30 15 C 2.268 0.928 1.8868 0
M  V30 16 C 0.0306 1.2693 1.018 0
M  V30 17 C -2.2335 1.1212 -0.1017 0
M  V30 18 O 3.3108 0.292 1.9773 0
M  V30 19 N 2.0641 2.1167 2.5553 0
M  V30 20 N -0.0823 2.427 1.7084 0
M  V30 21 C -3.229 0.7401 1.0127 0 CFG=2
M  V30 22 C 0.932 2.8954 2.5042 0
M  V30 23 O -3.2071 -0.6804 1.2069 0
M  V30 24 C -4.6597 1.1899 0.644 0 CFG=1
M  V30 25 O 0.832 3.9469 3.1265 0
M  V30 26 O -5.1239 0.3814 -0.4447 0
M  V30 27 C -5.6556 1.1583 1.8215 0 CFG=2
M  V30 28 O -5.316 2.1788 2.776 0
M  V30 29 C -5.7497 -0.1785 2.5633 0
M  V30 30 O -6.8096 -0.091 3.5236 0
M  V30 31 H 5.7001 -3.4926 -5.5361 0
M  V30 32 H 6.8931 -0.0611 -5.0914 0
M  V30 33 H 5.7257 -2.8436 -2.3768 0
M  V30 34 H 5.5498 -1.1305 -1.9356 0
M  V30 35 H 3.3957 -3.2884 -1.6297 0
M  V30 36 H 4.4165 -2.6786 -0.318 0
M  V30 37 H 3.4663 -0.3687 -0.7219 0
M  V30 38 H 2.4126 -1.0302 -1.9634 0
M  V30 39 H 2.3885 -1.9249 0.9812 0
M  V30 40 H 1.3526 -2.5477 -0.3032 0
M  V30 41 H -2.2213 2.2054 -0.2602 0
M  V30 42 H -2.5358 0.6488 -1.0436 0
M  V30 43 H 2.818 2.4493 3.137 0
M  V30 44 H -0.9199 2.9886 1.6637 0
M  V30 45 H -2.9149 1.2052 1.9535 0
M  V30 46 H -3.4607 -1.0793 0.3495 0
M  V30 47 H -4.6086 2.2249 0.2826 0
M  V30 48 H -6.0378 0.6433 -0.657 0
M  V30 49 H -6.6598 1.3999 1.4493 0
M  V30 50 H -5.7488 3.0026 2.4885 0
M  V30 51 H -5.9778 -1.0031 1.8827 0
M  V30 52 H -4.8384 -0.4038 3.1244 0
M  V30 53 H -6.56 0.6487 4.1096 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 14 16
M  V30 31 1 20 22
M  V30 32 1 4 31
M  V30 33 1 5 32
M  V30 34 1 6 33
M  V30 35 1 6 34
M  V30 36 1 7 35
M  V30 37 1 7 36
M  V30 38 1 8 37
M  V30 39 1 8 38
M  V30 40 1 9 39
M  V30 41 1 9 40
M  V30 42 1 17 41
M  V30 43 1 17 42
M  V30 44 1 19 43
M  V30 45 1 20 44
M  V30 46 1 21 45
M  V30 47 1 23 46
M  V30 48 1 24 47
M  V30 49 1 26 48
M  V30 50 1 27 49
M  V30 51 1 28 50
M  V30 52 1 29 51
M  V30 53 1 29 52
M  V30 54 1 30 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 21 24 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657028

>  <DATABASE_ID>
DB02711

>  <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

$$$$
DB03249
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.4824 4.2679 0.3216 0
M  V30 2 O 0.4113 4.9889 1.2683 0
M  V30 3 O 0.2221 3.3402 -0.7718 0
M  V30 4 O -1.5999 3.3614 1.0089 0
M  V30 5 O -1.3804 5.2453 -0.571 0
M  V30 6 C -0.5644 2.444 -1.5332 0
M  V30 7 C 0.3016 1.2637 -1.9973 0 CFG=1
M  V30 8 O 1.0669 0.7327 -0.8882 0
M  V30 9 C -0.5622 0.1163 -2.5315 0 CFG=2
M  V30 10 C 0.6015 -0.5906 -0.5967 0 CFG=2
M  V30 11 C -0.7725 -0.7327 -1.2719 0 CFG=2
M  V30 12 C 0.1435 -0.6254 -3.6716 0
M  V30 13 N 0.6615 -0.819 0.8505 0
M  V30 14 O -1.1272 -2.0703 -1.6151 0
M  V30 15 C -0.0342 0.0065 1.7214 0
M  V30 16 C 1.4547 -1.8525 1.3224 0
M  V30 17 C -1.762 -2.771 -0.5541 0
M  V30 18 O -0.7445 0.9565 1.3905 0
M  V30 19 N 0.094 -0.2927 3.0532 0
M  V30 20 C 1.5808 -2.1379 2.6238 0
M  V30 21 C 0.8346 -1.3042 3.5903 0
M  V30 22 C 2.4264 -3.2404 3.1705 0
M  V30 23 O 0.8727 -1.5137 4.7972 0
M  V30 24 H -1.2087 2.5363 1.3813 0
M  V30 25 H -1.6636 6.007 -0.0344 0
M  V30 26 H -1.4065 2.0779 -0.9417 0
M  V30 27 H -0.9744 2.9755 -2.3984 0
M  V30 28 H 1.0238 1.6297 -2.7356 0
M  V30 29 H -1.5215 0.4707 -2.9273 0
M  V30 30 H 1.3047 -1.2816 -1.0784 0
M  V30 31 H -1.5713 -0.2759 -0.6755 0
M  V30 32 H -0.4679 -1.4573 -4.0355 0
M  V30 33 H 1.1164 -1.0246 -3.3693 0
M  V30 34 H 0.3114 0.0516 -4.5163 0
M  V30 35 H 1.9886 -2.4409 0.58 0
M  V30 36 H -1.0848 -2.8993 0.2923 0
M  V30 37 H -2.043 -3.7619 -0.9208 0
M  V30 38 H -2.6703 -2.2499 -0.2365 0
M  V30 39 H -0.4045 0.2908 3.7064 0
M  V30 40 H 1.8121 -3.9555 3.7273 0
M  V30 41 H 3.1916 -2.84 3.8433 0
M  V30 42 H 2.9389 -3.7916 2.3751 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 10 11
M  V30 24 1 20 21
M  V30 25 1 4 24
M  V30 26 1 5 25
M  V30 27 1 6 26
M  V30 28 1 6 27
M  V30 29 1 7 28
M  V30 30 1 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 16 35
M  V30 37 1 17 36
M  V30 38 1 17 37
M  V30 39 1 17 38
M  V30 40 1 19 39
M  V30 41 1 22 40
M  V30 42 1 22 41
M  V30 43 1 22 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17754189

>  <DATABASE_ID>
DB03249

>  <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=C(C)C(=O)NC2=O)[C@]([H])(OC)[C@]1([H])C

$$$$
DB03155
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.1631 -0.3262 3.5117 0
M  V30 2 O 1.2594 -0.6691 3.2496 0
M  V30 3 O -1.2095 -0.6519 2.3487 0
M  V30 4 O -0.7984 -1.0442 4.784 0
M  V30 5 O -0.422 1.2122 3.8342 0
M  V30 6 C -0.838 -0.2839 1.0338 0 CFG=1
M  V30 7 C 0.047 -1.3131 0.3603 0 CFG=1
M  V30 8 C -2.0296 -0.2927 0.0894 0 CFG=2
M  V30 9 F -0.427 -2.5608 0.6624 0
M  V30 10 C -0.1998 -1.0388 -1.1281 0 CFG=1
M  V30 11 O -1.456 -0.3215 -1.2372 0
M  V30 12 C -2.9496 0.9144 0.2405 0
M  V30 13 N 0.8852 -0.2877 -1.762 0
M  V30 14 O -2.2884 2.1064 -0.1806 0
M  V30 15 C 1.9743 -1.0303 -2.207 0
M  V30 16 C 0.8688 1.0898 -1.8567 0
M  V30 17 O 2.0633 -2.2495 -2.0864 0
M  V30 18 N 2.9864 -0.3154 -2.7897 0
M  V30 19 C 1.8701 1.7743 -2.4137 0
M  V30 20 C 3.0297 1.0392 -2.9394 0
M  V30 21 O 3.9661 1.6263 -3.4665 0
M  V30 22 H -0.6475 -2.0068 4.7611 0
M  V30 23 H 0.1558 1.5263 4.5521 0
M  V30 24 H -0.3471 0.6971 1.032 0
M  V30 25 H 1.0956 -1.2798 0.6642 0
M  V30 26 H -2.627 -1.203 0.231 0
M  V30 27 H -0.3322 -1.9872 -1.6621 0
M  V30 28 H -3.8395 0.7978 -0.387 0
M  V30 29 H -3.2736 1.041 1.2778 0
M  V30 30 H -2.2168 2.0313 -1.1504 0
M  V30 31 H 0.007 1.6148 -1.461 0
M  V30 32 H 3.7775 -0.8407 -3.128 0
M  V30 33 H 1.877 2.8527 -2.5007 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 8 26
M  V30 28 1 10 27
M  V30 29 1 12 28
M  V30 30 1 12 29
M  V30 31 1 14 30
M  V30 32 1 16 31
M  V30 33 1 18 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289534

>  <DATABASE_ID>
DB03155

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

$$$$
DB03022
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.4102 -2.4802 -2.4802 0
M  V30 2 O 7.138 -3.2719 -1.4527 0
M  V30 3 O 5.279 -1.4737 -1.9654 0
M  V30 4 O 7.3525 -1.5412 -3.3611 0
M  V30 5 O 5.6872 -3.3549 -3.6013 0
M  V30 6 C 4.2542 -2.0257 -1.156 0
M  V30 7 C 3.2343 -0.9382 -0.855 0
M  V30 8 C 2.097 -1.4689 0.0112 0
M  V30 9 N 1.127 -0.4438 0.314 0
M  V30 10 C -0.0796 -0.2324 -0.3954 0
M  V30 11 C 1.2121 0.51 1.2997 0
M  V30 12 O -0.5227 -0.8689 -1.3359 0
M  V30 13 N -0.6775 0.892 0.2326 0
M  V30 14 C 2.2428 0.756 2.3182 0
M  V30 15 C 0.1332 1.2953 1.2609 0
M  V30 16 C -1.9122 1.5074 -0.2067 0
M  V30 17 O 3.2623 0.0841 2.4179 0
M  V30 18 N 1.9594 1.8136 3.1564 0
M  V30 19 N -0.0754 2.301 2.1391 0
M  V30 20 C -3.0311 1.3983 0.8358 0 CFG=1
M  V30 21 C 0.8277 2.6002 3.1267 0
M  V30 22 O -2.8398 2.4457 1.8163 0
M  V30 23 C -4.4454 1.5635 0.2435 0 CFG=2
M  V30 24 O 0.648 3.5012 3.9383 0
M  V30 25 O -5.343 1.6515 1.3741 0
M  V30 26 C -4.8714 0.4579 -0.7592 0 CFG=2
M  V30 27 O -6.1816 0.7803 -1.2603 0
M  V30 28 C -4.9505 -0.9453 -0.1475 0
M  V30 29 O -5.9127 -0.952 0.9088 0
M  V30 30 H 7.9264 -0.9954 -2.7941 0
M  V30 31 H 6.3054 -3.9988 -3.9888 0
M  V30 32 H 3.7807 -2.8587 -1.6863 0
M  V30 33 H 4.6972 -2.4044 -0.2287 0
M  V30 34 H 3.7351 -0.0938 -0.3654 0
M  V30 35 H 2.8383 -0.5339 -1.7956 0
M  V30 36 H 2.4722 -1.8935 0.9486 0
M  V30 37 H 1.5822 -2.2747 -0.5255 0
M  V30 38 H -2.1974 1.0222 -1.1427 0
M  V30 39 H -1.6922 2.5578 -0.4328 0
M  V30 40 H 2.633 2.0239 3.877 0
M  V30 41 H -0.9545 2.8175 2.117 0
M  V30 42 H -2.965 0.4559 1.3908 0
M  V30 43 H -3.7196 2.543 2.2461 0
M  V30 44 H -4.5231 2.5408 -0.2481 0
M  V30 45 H -5.6456 0.7403 1.5745 0
M  V30 46 H -4.196 0.4489 -1.6194 0
M  V30 47 H -6.3247 0.265 -2.0743 0
M  V30 48 H -5.2813 -1.6747 -0.8942 0
M  V30 49 H -3.9876 -1.2731 0.2522 0
M  V30 50 H -6.7586 -0.6794 0.495 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 13 15
M  V30 30 1 19 21
M  V30 31 1 4 30
M  V30 32 1 5 31
M  V30 33 1 6 32
M  V30 34 1 6 33
M  V30 35 1 7 34
M  V30 36 1 7 35
M  V30 37 1 8 36
M  V30 38 1 8 37
M  V30 39 1 16 38
M  V30 40 1 16 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 20 42
M  V30 44 1 22 43
M  V30 45 1 23 44
M  V30 46 1 25 45
M  V30 47 1 26 46
M  V30 48 1 27 47
M  V30 49 1 28 48
M  V30 50 1 28 49
M  V30 51 1 29 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
657023

>  <DATABASE_ID>
DB03022

>  <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

$$$$
DB02890
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.0299 2.4363 0.4057 0
M  V30 2 O 1.8611 3.5143 1.4177 0
M  V30 3 O 2.529 1.0074 0.9362 0
M  V30 4 O 0.7222 2.1019 -0.4425 0
M  V30 5 O 3.0766 2.7779 -0.7493 0
M  V30 6 C 1.9526 0.5144 2.1367 0
M  V30 7 C 0.7976 -0.441 1.8539 0 CFG=1
M  V30 8 O -0.2394 0.2158 1.0925 0
M  V30 9 C 1.1829 -1.669 1.0369 0 CFG=1
M  V30 10 C -1.0057 -0.8445 0.4589 0 CFG=2
M  V30 11 O 1.825 -2.6782 1.8163 0
M  V30 12 C -0.1821 -2.1495 0.5567 0 CFG=2
M  V30 13 N -1.4133 -0.3862 -0.8732 0
M  V30 14 O -0.7584 -3.0132 1.5605 0
M  V30 15 C -0.4771 -0.4136 -1.9047 0
M  V30 16 C -2.6532 0.1982 -1.0741 0
M  V30 17 O 0.637 -0.9236 -1.8183 0
M  V30 18 N -0.8549 0.1636 -3.0853 0
M  V30 19 O -3.5643 0.1917 -0.0441 0
M  V30 20 C -2.9961 0.7756 -2.2257 0
M  V30 21 C -2.0424 0.7777 -3.3358 0
M  V30 22 O -2.3191 1.2901 -4.4129 0
M  V30 23 H 0.0347 1.7097 0.1385 0
M  V30 24 H 2.9202 3.6719 -1.0996 0
M  V30 25 H 2.7399 7.0E-4 2.6976 0
M  V30 26 H 1.6019 1.3498 2.7518 0
M  V30 27 H 0.3681 -0.7442 2.8182 0
M  V30 28 H 1.8235 -1.4074 0.1904 0
M  V30 29 H -1.8942 -0.9749 1.0845 0
M  V30 30 H 2.7816 -2.4857 1.7939 0
M  V30 31 H -0.1449 -2.7426 -0.36 0
M  V30 32 H 0.0055 -3.5136 1.9214 0
M  V30 33 H -0.1737 0.1588 -3.8287 0
M  V30 34 H -3.7178 -0.7376 0.2009 0
M  V30 35 H -3.9567 1.2457 -2.3869 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 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 10 12
M  V30 23 1 20 21
M  V30 24 1 4 23
M  V30 25 1 5 24
M  V30 26 1 6 25
M  V30 27 1 6 26
M  V30 28 1 7 27
M  V30 29 1 9 28
M  V30 30 1 10 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 14 32
M  V30 34 1 18 33
M  V30 35 1 19 34
M  V30 36 1 20 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
161647

>  <DATABASE_ID>
DB02890

>  <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1O

$$$$
DB02957
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.5225 2.9299 0.4878 0
M  V30 2 O 2.9045 3.5202 -0.8222 0
M  V30 3 O 1.0656 2.2848 0.5948 0
M  V30 4 O 3.5332 1.7848 0.9723 0
M  V30 5 O 2.5987 3.9802 1.6852 0
M  V30 6 C 0.6791 1.6581 1.8102 0
M  V30 7 C 0.4261 0.1644 1.6177 0 CFG=1
M  V30 8 O -0.8 -0.0671 0.8984 0
M  V30 9 C 1.4961 -0.5727 0.8228 0 CFG=1
M  V30 10 C -0.6909 -1.3723 0.2788 0 CFG=2
M  V30 11 O 2.6805 -0.8158 1.5777 0
M  V30 12 C 0.7661 -1.8619 0.4832 0 CFG=2
M  V30 13 N -1.2452 -1.2455 -1.0802 0
M  V30 14 O 0.8487 -2.743 1.627 0
M  V30 15 C -0.4052 -1.0245 -2.1614 0
M  V30 16 C -2.6338 -1.1704 -1.2487 0
M  V30 17 O 0.8206 -0.9745 -2.1113 0
M  V30 18 N -1.0075 -0.8505 -3.377 0
M  V30 19 C -3.5941 -1.3145 -0.1201 0
M  V30 20 C -3.1998 -0.9774 -2.4468 0
M  V30 21 C -2.3437 -0.8186 -3.6192 0
M  V30 22 O -3.5758 -2.1663 0.7486 0
M  V30 23 O -4.5554 -0.3714 -0.1454 0
M  V30 24 O -2.8199 -0.664 -4.7364 0
M  V30 25 H 4.4337 2.0119 0.6656 0
M  V30 26 H 2.2862 4.8574 1.3934 0
M  V30 27 H 1.4446 1.8064 2.5793 0
M  V30 28 H -0.237 2.1523 2.1494 0
M  V30 29 H 0.3042 -0.2789 2.6151 0
M  V30 30 H 1.7593 -0.041 -0.0954 0
M  V30 31 H -1.3195 -2.0596 0.8482 0
M  V30 32 H 3.1827 0.0281 1.5536 0
M  V30 33 H 1.1948 -2.4288 -0.3444 0
M  V30 34 H 1.7662 -2.6328 1.9553 0
M  V30 35 H -0.3949 -0.712 -4.1662 0
M  V30 36 H -4.2685 -0.9231 -2.6145 0
M  V30 37 H -5.0888 -0.5581 0.6558 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 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 10 12
M  V30 25 1 20 21
M  V30 26 1 4 25
M  V30 27 1 5 26
M  V30 28 1 6 27
M  V30 29 1 6 28
M  V30 30 1 7 29
M  V30 31 1 9 30
M  V30 32 1 10 31
M  V30 33 1 11 32
M  V30 34 1 12 33
M  V30 35 1 14 34
M  V30 36 1 18 35
M  V30 37 1 20 36
M  V30 38 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>
160617

>  <DATABASE_ID>
DB02957

>  <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O

$$$$
DB03233
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.2883 3.2231 -1.53 0
M  V30 2 O 2.5802 3.8059 -1.9798 0
M  V30 3 O 0.5072 2.316 -2.5913 0
M  V30 4 O 1.3744 2.345 -0.2019 0
M  V30 5 O 0.1994 4.3183 -1.1201 0
M  V30 6 C -0.582 1.5137 -2.1614 0
M  V30 7 C -0.1176 0.0599 -2.0892 0 CFG=1
M  V30 8 O 0.9075 -0.1045 -1.0778 0
M  V30 9 C -1.2262 -0.9235 -1.71 0 CFG=1
M  V30 10 C 0.7785 -1.4401 -0.5383 0 CFG=2
M  V30 11 N -2.1644 -1.2881 -2.7635 0
M  V30 12 C -0.4085 -2.1064 -1.2323 0
M  V30 13 N 0.6412 -1.3965 0.9156 0
M  V30 14 C 1.038 -2.534 1.6099 0
M  V30 15 C 0.0953 -0.3093 1.5712 0
M  V30 16 O 1.4878 -3.5434 1.072 0
M  V30 17 N 0.8918 -2.4832 2.9692 0
M  V30 18 C -0.0537 -0.2668 2.9009 0
M  V30 19 C 0.3796 -1.4431 3.6883 0
M  V30 20 C -0.628 0.8914 3.6479 0
M  V30 21 O 0.2781 -1.482 4.9093 0
M  V30 22 H 1.8333 1.4964 -0.3792 0
M  V30 23 H 0.6394 5.0831 -0.7066 0
M  V30 24 H -0.9563 1.8614 -1.1928 0
M  V30 25 H -1.3853 1.6262 -2.8955 0
M  V30 26 H 0.3511 -0.2216 -3.0416 0
M  V30 27 H -1.7977 -0.5284 -0.8608 0
M  V30 28 H 1.7016 -1.9776 -0.785 0
M  V30 29 H -2.6676 -0.4707 -3.1075 0
M  V30 30 H -1.678 -1.685 -3.568 0
M  V30 31 H -0.9721 -2.7922 -0.5915 0
M  V30 32 H -0.039 -2.6839 -2.0901 0
M  V30 33 H -0.2127 0.5353 0.9631 0
M  V30 34 H 1.1828 -3.2969 3.4876 0
M  V30 35 H 0.1018 1.2889 4.3605 0
M  V30 36 H -1.5235 0.5869 4.1993 0
M  V30 37 H -0.9135 1.7073 2.9753 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 12 31
M  V30 33 1 12 32
M  V30 34 1 15 33
M  V30 35 1 17 34
M  V30 36 1 20 35
M  V30 37 1 20 36
M  V30 38 1 20 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
162501

>  <DATABASE_ID>
DB03233

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

$$$$
DB02927
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -2.1293 -1.498 2.603 0
M  V30 2 O -3.5426 -1.0794 2.3838 0
M  V30 3 O -0.9735 -0.4095 2.4547 0
M  V30 4 O -1.9003 -2.1005 4.0688 0
M  V30 5 O -1.6681 -2.733 1.6986 0
M  V30 6 C -0.8291 0.2616 1.3084 0
M  V30 7 O -1.6049 0.1932 0.3685 0
M  V30 8 N 0.3354 0.9706 1.326 0
M  V30 9 C 0.8755 1.649 0.1501 0 CFG=1
M  V30 10 C 1.2084 3.1403 0.4819 0 CFG=1
M  V30 11 C 2.1157 0.8793 -0.3748 0
M  V30 12 N 1.7812 3.8868 -0.6449 0
M  V30 13 C -0.0399 3.9012 0.9426 0
M  V30 14 C 1.9291 -0.636 -0.5566 0
M  V30 15 C 0.8954 -1.0116 -1.6219 0
M  V30 16 C 0.4664 -2.4777 -1.4826 0
M  V30 17 C -0.7008 -2.8458 -2.3973 0
M  V30 18 C -1.9454 -2.0489 -2.111 0
M  V30 19 O -2.5523 -1.3641 -2.9172 0
M  V30 20 O -2.3683 -2.144 -0.8302 0
M  V30 21 H -2.6481 -2.6718 4.3198 0
M  V30 22 H -1.9224 -2.6013 0.7555 0
M  V30 23 H 0.8799 0.9266 2.1776 0
M  V30 24 H 0.1106 1.6452 -0.6357 0
M  V30 25 H 1.9365 3.1655 1.3024 0
M  V30 26 H 2.9452 1.0264 0.3294 0
M  V30 27 H 2.4366 1.3038 -1.3334 0
M  V30 28 H 2.6551 3.4638 -0.9511 0
M  V30 29 H 1.1461 3.8558 -1.4428 0
M  V30 30 H -0.8242 3.8855 0.1773 0
M  V30 31 H -0.453 3.4682 1.8596 0
M  V30 32 H 0.1974 4.9488 1.1619 0
M  V30 33 H 1.6668 -1.0871 0.4075 0
M  V30 34 H 2.8946 -1.0748 -0.8387 0
M  V30 35 H 1.3176 -0.8406 -2.6194 0
M  V30 36 H 0.0181 -0.3668 -1.5444 0
M  V30 37 H 0.1896 -2.6823 -0.442 0
M  V30 38 H 1.3199 -3.126 -1.7144 0
M  V30 39 H -0.4205 -2.6768 -3.4434 0
M  V30 40 H -0.9477 -3.9082 -2.2951 0
M  V30 41 H -3.0594 -1.4347 -0.7992 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 8 23
M  V30 23 1 9 24
M  V30 24 1 10 25
M  V30 25 1 11 26
M  V30 26 1 11 27
M  V30 27 1 12 28
M  V30 28 1 12 29
M  V30 29 1 13 30
M  V30 30 1 13 31
M  V30 31 1 13 32
M  V30 32 1 14 33
M  V30 33 1 14 34
M  V30 34 1 15 35
M  V30 35 1 15 36
M  V30 36 1 16 37
M  V30 37 1 16 38
M  V30 38 1 17 39
M  V30 39 1 17 40
M  V30 40 1 20 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445026

>  <DATABASE_ID>
DB02927

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

$$$$
DB02883
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.0987 -1.1297 -2.018 0
M  V30 2 O 1.9692 0.2874 -2.4542 0
M  V30 3 O 2.24 -1.4509 -0.4577 0
M  V30 4 O 0.9194 -2.1014 -2.4757 0
M  V30 5 O 3.3664 -1.8752 -2.6478 0
M  V30 6 C 2.9703 -0.5391 0.3412 0
M  V30 7 C 2.0794 0.0155 1.4553 0 CFG=1
M  V30 8 O 1.0214 0.8165 0.8853 0
M  V30 9 C 1.4173 -1.0574 2.3205 0
M  V30 10 C -0.2179 0.3709 1.4474 0 CFG=2
M  V30 11 C -0.0171 -1.0822 1.8419 0
M  V30 12 N -1.3304 0.6983 0.564 0
M  V30 13 C -1.5185 0.0202 -0.6442 0
M  V30 14 C -2.1493 1.7559 0.9091 0
M  V30 15 O -0.7788 -0.8882 -1.0185 0
M  V30 16 N -2.5879 0.3689 -1.4356 0
M  V30 17 C -3.1646 2.135 0.1361 0
M  V30 18 C -3.3592 1.3513 -1.0947 0
M  V30 19 N -4.3897 1.6508 -1.9303 0
M  V30 20 H 0.0859 -1.7636 -2.0625 0
M  V30 21 H 3.3292 -1.8117 -3.6177 0
M  V30 22 H 3.8205 -1.0778 0.7713 0
M  V30 23 H 3.3639 0.2817 -0.2676 0
M  V30 24 H 2.6877 0.6762 2.0839 0
M  V30 25 H 1.9086 -2.0335 2.2699 0
M  V30 26 H 1.4415 -0.7382 3.3702 0
M  V30 27 H -0.3428 0.9408 2.3794 0
M  V30 28 H -0.0995 -1.7782 1.0048 0
M  V30 29 H -0.723 -1.4094 2.6111 0
M  V30 30 H -1.9327 2.2852 1.8318 0
M  V30 31 H -3.8192 2.9609 0.3702 0
M  V30 32 H -4.4796 1.1012 -2.7761 0
M  V30 33 H -5.035 2.4106 -1.7755 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 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 10 11
M  V30 20 1 17 18
M  V30 21 1 4 20
M  V30 22 1 5 21
M  V30 23 1 6 22
M  V30 24 1 6 23
M  V30 25 1 7 24
M  V30 26 1 9 25
M  V30 27 1 9 26
M  V30 28 1 10 27
M  V30 29 1 11 28
M  V30 30 1 11 29
M  V30 31 1 14 30
M  V30 32 1 17 31
M  V30 33 1 19 32
M  V30 34 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
446696

>  <DATABASE_ID>
DB02883

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

$$$$
DB03195
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 3.2505 -0.1623 0
M  V30 2 O 0.6224 4.4204 -0.8365 0
M  V30 3 O -0.9832 2.335 -1.0401 0
M  V30 4 O 1.0208 2.2051 0.4718 0
M  V30 5 O -0.9011 3.6082 1.1053 0
M  V30 6 C -0.5624 2.0165 -2.3598 0
M  V30 7 C -0.0733 0.5774 -2.4437 0 CFG=1
M  V30 8 O 0.9205 0.294 -1.434 0
M  V30 9 C -1.1594 -0.4581 -2.2423 0 CFG=1
M  V30 10 C 0.8525 -1.1339 -1.1814 0 CFG=2
M  V30 11 F -1.8784 -0.6333 -3.3737 0
M  V30 12 C -0.3501 -1.691 -1.9368 0
M  V30 13 N 0.7917 -1.3969 0.2531 0
M  V30 14 C 1.5135 -2.4852 0.7296 0
M  V30 15 C -0.0105 -0.6481 1.0932 0
M  V30 16 O 2.186 -3.2289 0.0188 0
M  V30 17 N 1.4291 -2.7121 2.0765 0
M  V30 18 C -0.1001 -0.8798 2.4083 0
M  V30 19 C 0.6862 -1.9992 2.9721 0
M  V30 20 C -0.9386 -0.0773 3.3478 0
M  V30 21 O 0.6626 -2.2766 4.1659 0
M  V30 22 H 1.4716 1.6689 -0.2143 0
M  V30 23 H -0.4514 4.2616 1.67 0
M  V30 24 H -1.4065 2.1786 -3.0376 0
M  V30 25 H 0.2425 2.6917 -2.6686 0
M  V30 26 H 0.3944 0.4314 -3.4262 0
M  V30 27 H -1.8383 -0.2121 -1.4198 0
M  V30 28 H 1.7715 -1.5649 -1.594 0
M  V30 29 H -0.0237 -2.1574 -2.8746 0
M  V30 30 H -0.9159 -2.4486 -1.3858 0
M  V30 31 H -0.5744 0.1644 0.6466 0
M  V30 32 H 1.9588 -3.4884 2.4402 0
M  V30 33 H -0.3154 0.3814 4.1223 0
M  V30 34 H -1.6866 -0.7127 3.833 0
M  V30 35 H -1.4711 0.7279 2.8306 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 23 1 4 22
M  V30 24 1 5 23
M  V30 25 1 6 24
M  V30 26 1 6 25
M  V30 27 1 7 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 12 29
M  V30 31 1 12 30
M  V30 32 1 15 31
M  V30 33 1 17 32
M  V30 34 1 20 33
M  V30 35 1 20 34
M  V30 36 1 20 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447405

>  <DATABASE_ID>
DB03195

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

$$$$
DB03150
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.0 3.474 -0.9685 0
M  V30 2 O -0.827 2.9218 0.1381 0
M  V30 3 O 1.0803 2.5074 -1.6366 0
M  V30 4 O -0.8363 4.0349 -2.2058 0
M  V30 5 O 0.8684 4.7485 -0.5624 0
M  V30 6 C 0.6066 1.2973 -2.2114 0
M  V30 7 C 1.6142 0.1818 -1.9203 0 CFG=1
M  V30 8 O 1.5902 -0.1149 -0.506 0
M  V30 9 C 1.2794 -1.1142 -2.6427 0
M  V30 10 C 1.1375 -1.4695 -0.3263 0 CFG=2
M  V30 11 C 0.451 -1.8591 -1.6269 0
M  V30 12 N 0.2694 -1.5995 0.8345 0
M  V30 13 C 0.1369 -2.8693 1.3776 0
M  V30 14 C -0.4271 -0.5205 1.3431 0
M  V30 15 O 0.7019 -3.8687 0.9376 0
M  V30 16 N -0.6939 -2.9689 2.4604 0
M  V30 17 C -1.2479 -0.6225 2.3957 0
M  V30 18 C -1.4069 -1.9523 3.0263 0
M  V30 19 C -2.015 0.5174 2.9795 0
M  V30 20 O -2.1386 -2.1319 3.9938 0
M  V30 21 H -1.5004 4.6821 -1.9093 0
M  V30 22 H 1.4163 4.5615 0.2211 0
M  V30 23 H -0.3768 1.0463 -1.7992 0
M  V30 24 H 0.506 1.4582 -3.2892 0
M  V30 25 H 2.6242 0.5249 -2.1702 0
M  V30 26 H 0.7712 -0.9714 -3.6004 0
M  V30 27 H 2.203 -1.6738 -2.8353 0
M  V30 28 H 2.0335 -2.0856 -0.1767 0
M  V30 29 H -0.5839 -1.4967 -1.651 0
M  V30 30 H 0.4315 -2.9399 -1.7923 0
M  V30 31 H -0.2797 0.437 0.8525 0
M  V30 32 H -0.7955 -3.8825 2.8721 0
M  V30 33 H -1.7392 0.6685 4.0283 0
M  V30 34 H -3.0911 0.3225 2.9271 0
M  V30 35 H -1.821 1.4544 2.448 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 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 10 11
M  V30 21 1 17 18
M  V30 22 1 4 21
M  V30 23 1 5 22
M  V30 24 1 6 23
M  V30 25 1 6 24
M  V30 26 1 7 25
M  V30 27 1 9 26
M  V30 28 1 9 27
M  V30 29 1 10 28
M  V30 30 1 11 29
M  V30 31 1 11 30
M  V30 32 1 14 31
M  V30 33 1 16 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 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
165151

>  <DATABASE_ID>
DB03150

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

$$$$
DB02976
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 P 0.0819 0.0 -2.8709 0 CFG=1
M  V30 2 O -0.3129 -1.3597 -2.4055 0
M  V30 3 O -0.6479 1.2296 -2.1712 0
M  V30 4 O 1.6411 0.3641 -2.7522 0
M  V30 5 O -0.2074 0.2645 -4.4227 0
M  V30 6 P -2.2335 1.2482 -2.1021 0 CFG=1
M  V30 7 C 2.3621 -0.2059 -1.6727 0 CFG=1
M  V30 8 O -2.9068 0.8702 -3.3798 0
M  V30 9 O -2.6358 0.4056 -0.801 0
M  V30 10 O -2.5153 2.7493 -1.6133 0
M  V30 11 O 3.7638 -0.1607 -1.959 0
M  V30 12 C 2.0655 0.4966 -0.3436 0 CFG=2
M  V30 13 C -4.0272 0.1783 -0.5955 0
M  V30 14 C 4.2863 1.1738 -2.0746 0 CFG=1
M  V30 15 F 0.7214 0.4764 -0.1061 0
M  V30 16 C 2.5436 1.9474 -0.4056 0 CFG=2
M  V30 17 C -4.2841 -0.4144 0.7894 0 CFG=1
M  V30 18 C 4.0236 2.0017 -0.8029 0 CFG=1
M  V30 19 C 5.781 1.0582 -2.3945 0
M  V30 20 O 2.3948 2.5728 0.8824 0
M  V30 21 O -3.8141 -1.7746 0.8475 0
M  V30 22 C -3.5805 0.3295 1.9197 0 CFG=1
M  V30 23 O 4.8162 1.5111 0.2905 0
M  V30 24 O 6.4121 2.3338 -2.4236 0
M  V30 25 C -3.2604 -2.011 2.168 0 CFG=2
M  V30 26 O -4.2873 1.483 2.3701 0
M  V30 27 C -3.5466 -0.7406 2.9943 0 CFG=2
M  V30 28 N -1.8348 -2.3535 2.0651 0
M  V30 29 O -4.8407 -0.8105 3.6214 0
M  V30 30 C -1.1838 -2.7143 3.2403 0
M  V30 31 C -1.184 -2.4053 0.8458 0
M  V30 32 O -1.72 -2.7391 4.3453 0
M  V30 33 N 0.1426 -3.0356 3.1155 0
M  V30 34 C 0.1025 -2.7407 0.7391 0
M  V30 35 C 0.8618 -3.0413 1.9574 0
M  V30 36 O 2.0646 -3.2684 1.9131 0
M  V30 37 H -1.127 0.038 -4.6763 0
M  V30 38 H 2.0974 -1.2643 -1.5922 0
M  V30 39 H -1.9245 3.0064 -0.8827 0
M  V30 40 H 2.5493 -0.026 0.4889 0
M  V30 41 H -4.56 1.1301 -0.6942 0
M  V30 42 H -4.3773 -0.5104 -1.3712 0
M  V30 43 H 3.7949 1.6731 -2.9197 0
M  V30 44 H 1.9255 2.5104 -1.1144 0
M  V30 45 H -5.3691 -0.4394 0.9521 0
M  V30 46 H 4.3234 3.0454 -0.9499 0
M  V30 47 H 6.3004 0.4113 -1.6776 0
M  V30 48 H 5.9104 0.5911 -3.377 0
M  V30 49 H 2.5445 3.5289 0.7644 0
M  V30 50 H -2.5548 0.6145 1.6606 0
M  V30 51 H 4.3748 1.8064 1.113 0
M  V30 52 H 6.7494 2.4864 -1.5211 0
M  V30 53 H -3.781 -2.8771 2.5939 0
M  V30 54 H -4.2635 2.1472 1.6593 0
M  V30 55 H -2.8204 -0.521 3.7808 0
M  V30 56 H -5.0865 0.1203 3.7976 0
M  V30 57 H -1.7522 -2.1791 -0.0519 0
M  V30 58 H 0.6327 -3.2708 3.964 0
M  V30 59 H 0.6155 -2.8001 -0.2104 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 33 35
M  V30 35 2 35 36
M  V30 36 1 16 18
M  V30 37 1 25 27
M  V30 38 1 34 35
M  V30 39 1 5 37
M  V30 40 1 7 38
M  V30 41 1 10 39
M  V30 42 1 12 40
M  V30 43 1 13 41
M  V30 44 1 13 42
M  V30 45 1 14 43
M  V30 46 1 16 44
M  V30 47 1 17 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 22 50
M  V30 53 1 23 51
M  V30 54 1 24 52
M  V30 55 1 25 53
M  V30 56 1 26 54
M  V30 57 1 27 55
M  V30 58 1 29 56
M  V30 59 1 31 57
M  V30 60 1 33 58
M  V30 61 1 34 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 18 22 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445795

>  <DATABASE_ID>
DB02976

>  <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@]3([H])F)[C@@H](O)[C@H]2O)C1=O

$$$$
DB03069
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.3068 0.1632 -2.0424 0 CFG=1
M  V30 2 O 1.3442 -0.9047 -0.9961 0
M  V30 3 O 0.1428 1.2343 -1.876 0
M  V30 4 O 2.6348 1.0441 -2.2083 0
M  V30 5 O 1.0756 -0.3761 -3.5314 0
M  V30 6 P -1.3616 0.7361 -1.7842 0 CFG=1
M  V30 7 C 3.3618 1.3757 -1.0417 0 CFG=1
M  V30 8 O -1.7367 -0.1691 -2.9142 0
M  V30 9 O -1.5601 0.0892 -0.3348 0
M  V30 10 O -2.1891 2.103 -1.7182 0
M  V30 11 O 4.7706 1.3651 -1.3287 0
M  V30 12 C 2.965 2.7565 -0.4885 0 CFG=2
M  V30 13 C -1.0342 0.7116 0.8253 0
M  V30 14 C 5.1461 2.3305 -2.3137 0
M  V30 15 O 1.5739 2.8554 -0.1553 0
M  V30 16 C 3.321 3.8395 -1.5075 0 CFG=2
M  V30 17 C -1.0196 -0.2685 1.9948 0 CFG=1
M  V30 18 C 4.8054 3.7535 -1.8687 0 CFG=2
M  V30 19 O 3.0171 5.1252 -0.9392 0
M  V30 20 O -2.3608 -0.5407 2.4469 0
M  V30 21 C -0.4154 -1.6306 1.6685 0 CFG=1
M  V30 22 O 5.0831 4.7155 -2.888 0
M  V30 23 C -2.373 -1.8939 2.9813 0 CFG=2
M  V30 24 O 1.0075 -1.6199 1.6313 0
M  V30 25 C -0.94 -2.4498 2.8339 0 CFG=2
M  V30 26 N -3.3775 -2.7028 2.2894 0
M  V30 27 O -0.1409 -2.1647 3.9965 0
M  V30 28 C -3.7444 -3.9051 2.9051 0
M  V30 29 C -3.927 -2.3241 1.0846 0
M  V30 30 O -3.2358 -4.2499 3.9695 0
M  V30 31 N -4.6748 -4.7038 2.2841 0
M  V30 32 C -4.8277 -3.0857 0.467 0
M  V30 33 C -5.1895 -4.3399 1.1522 0
M  V30 34 N -6.1046 -5.1749 0.5905 0
M  V30 35 H 0.237 -0.8737 -3.6415 0
M  V30 36 H 3.192 0.6181 -0.2702 0
M  V30 37 H -1.8456 2.743 -1.0715 0
M  V30 38 H 3.5203 2.9457 0.4391 0
M  V30 39 H -0.0139 1.0456 0.6315 0
M  V30 40 H -1.6581 1.5791 1.0617 0
M  V30 41 H 4.6821 2.0907 -3.2782 0
M  V30 42 H 6.2269 2.2454 -2.4719 0
M  V30 43 H 1.4409 3.817 -0.0089 0
M  V30 44 H 2.6919 3.7567 -2.4023 0
M  V30 45 H -0.4854 0.2108 2.8255 0
M  V30 46 H 5.4029 4.0283 -0.9907 0
M  V30 47 H 3.4137 5.7727 -1.5581 0
M  V30 48 H -0.8048 -2.0489 0.733 0
M  V30 49 H 6.032 4.6532 -3.1014 0
M  V30 50 H -2.6522 -1.8177 4.0391 0
M  V30 51 H 1.2591 -1.4777 0.6888 0
M  V30 52 H -0.8849 -3.528 2.6593 0
M  V30 53 H 0.7837 -2.1925 3.6756 0
M  V30 54 H -3.6133 -1.3814 0.6497 0
M  V30 55 H -5.2841 -2.8226 -0.4754 0
M  V30 56 H -6.3306 -6.0251 1.092 0
M  V30 57 H -6.5707 -4.988 -0.2844 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 16 18
M  V30 35 1 23 25
M  V30 36 1 32 33
M  V30 37 1 5 35
M  V30 38 1 7 36
M  V30 39 1 10 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 27 53
M  V30 56 1 29 54
M  V30 57 1 32 55
M  V30 58 1 34 56
M  V30 59 1 34 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 1 6 7 12 16 17 18 21 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449144

>  <DATABASE_ID>
DB03069

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

$$$$
DB03041
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 P 1.4759 -0.3278 -1.3938 0 CFG=1
M  V30 2 O 1.1126 -1.1891 -0.2266 0
M  V30 3 O 0.3291 0.6546 -1.8937 0
M  V30 4 O 2.7546 0.6208 -1.2078 0
M  V30 5 O 1.8534 -1.1332 -2.7237 0
M  V30 6 P -1.0812 0.048 -2.2996 0 CFG=1
M  V30 7 C 2.9595 1.2195 0.0555 0 CFG=1
M  V30 8 O -0.96 -1.0662 -3.2895 0
M  V30 9 O -1.8291 -0.3603 -0.9456 0
M  V30 10 O -1.8867 1.3264 -2.8219 0
M  V30 11 O 4.3617 1.2984 0.3287 0
M  V30 12 C 2.3604 2.6313 0.1319 0 CFG=2
M  V30 13 C -1.8162 0.4929 0.1862 0
M  V30 14 C 5.0974 2.0773 -0.6254 0 CFG=2
M  V30 15 O 0.9434 2.655 -0.0814 0
M  V30 16 C 3.0428 3.5165 -0.9062 0 CFG=2
M  V30 17 C -2.2536 -0.2715 1.4324 0 CFG=1
M  V30 18 C 6.5606 2.1072 -0.1841 0
M  V30 19 C 4.5626 3.517 -0.717 0 CFG=2
M  V30 20 O 2.5248 4.8528 -0.7828 0
M  V30 21 O -3.6596 -0.5826 1.3704 0
M  V30 22 C -1.5519 -1.6114 1.6299 0 CFG=1
M  V30 23 O 7.0743 1.5165 0.7508 0
M  V30 24 O 7.333 2.883 -0.9825 0
M  V30 25 O 5.1095 4.2521 -1.8235 0
M  V30 26 C -3.8647 -1.8059 2.1255 0 CFG=2
M  V30 27 O -0.2313 -1.4857 2.145 0
M  V30 28 C -2.4824 -2.2654 2.6354 0 CFG=2
M  V30 29 N -4.5339 -2.8109 1.2925 0
M  V30 30 O -2.2011 -1.7357 3.943 0
M  V30 31 C -5.1401 -3.8691 1.961 0
M  V30 32 C -4.5467 -2.7306 -0.0874 0
M  V30 33 O -5.1339 -4.0063 3.1816 0
M  V30 34 N -5.757 -4.8005 1.1679 0
M  V30 35 C -5.1448 -3.6512 -0.8464 0
M  V30 36 C -5.8119 -4.7868 -0.1943 0
M  V30 37 O -6.3711 -5.6563 -0.851 0
M  V30 38 H 1.128 -1.7052 -3.0562 0
M  V30 39 H 2.5166 0.597 0.8391 0
M  V30 40 H -1.8447 2.0949 -2.2277 0
M  V30 41 H 2.5341 3.0494 1.1315 0
M  V30 42 H -0.8078 0.878 0.3436 0
M  V30 43 H -2.495 1.3292 -0.0068 0
M  V30 44 H 5.0777 1.5746 -1.6001 0
M  V30 45 H 0.7433 3.6097 -0.1939 0
M  V30 46 H 2.777 3.1955 -1.9213 0
M  V30 47 H -2.1009 0.3851 2.2989 0
M  V30 48 H 4.8133 4.0804 0.1907 0
M  V30 49 H 3.0938 5.3975 -1.3658 0
M  V30 50 H -1.5348 -2.2142 0.7143 0
M  V30 51 H 8.235 2.7515 -0.6104 0
M  V30 52 H 6.0829 4.1375 -1.7969 0
M  V30 53 H -4.5227 -1.5581 2.9673 0
M  V30 54 H 0.3724 -1.4761 1.3657 0
M  V30 55 H -2.3584 -3.3505 2.6929 0
M  V30 56 H -1.2233 -1.7213 4.0019 0
M  V30 57 H -4.0565 -1.8808 -0.5518 0
M  V30 58 H -6.2041 -5.5709 1.6393 0
M  V30 59 H -5.1693 -3.6043 -1.9268 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 34 36
M  V30 36 2 36 37
M  V30 37 1 16 19
M  V30 38 1 26 28
M  V30 39 1 35 36
M  V30 40 1 5 38
M  V30 41 1 7 39
M  V30 42 1 10 40
M  V30 43 1 12 41
M  V30 44 1 13 42
M  V30 45 1 13 43
M  V30 46 1 14 44
M  V30 47 1 15 45
M  V30 48 1 16 46
M  V30 49 1 17 47
M  V30 50 1 19 48
M  V30 51 1 20 49
M  V30 52 1 22 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 26 53
M  V30 56 1 27 54
M  V30 57 1 28 55
M  V30 58 1 30 56
M  V30 59 1 32 57
M  V30 60 1 34 58
M  V30 61 1 35 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 1 6 7 12 14 16 17 19 22 26 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
17473

>  <DATABASE_ID>
DB03041

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

$$$$
DB02760
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.2174 3.0864 -3.0051 0
M  V30 2 O 2.2068 2.9917 -4.109 0
M  V30 3 O 1.7705 3.0921 -1.5042 0
M  V30 4 O 0.333 4.4131 -3.0509 0
M  V30 5 O 0.0861 1.9585 -3.0069 0
M  V30 6 C 2.6096 2.0171 -1.0958 0
M  V30 7 C 1.7985 0.8639 -0.4811 0 CFG=2
M  V30 8 O 1.2491 0.0791 -1.544 0
M  V30 9 C 0.6929 1.3422 0.4929 0 CFG=2
M  V30 10 O 1.2138 2.3711 1.3615 0
M  V30 11 C 0.1451 0.2351 1.4227 0 CFG=2
M  V30 12 O 1.1863 -0.1868 2.317 0
M  V30 13 C -0.4701 -0.9698 0.7014 0 CFG=2
M  V30 14 O -1.4956 -0.5262 -0.1997 0
M  V30 15 C -1.0824 -1.9647 1.6933 0
M  V30 16 O -1.6398 -3.0449 0.9464 0
M  V30 17 P -2.4796 -4.1233 1.7757 0
M  V30 18 O -1.8181 -4.7535 2.9488 0
M  V30 19 O -2.928 -5.1658 0.6542 0
M  V30 20 O -3.8573 -3.3904 2.104 0
M  V30 21 H 0.8862 5.199 -3.2131 0
M  V30 22 H -0.3467 1.9142 -3.8811 0
M  V30 23 H 3.3017 2.4222 -0.3502 0
M  V30 24 H 3.2058 1.6673 -1.9458 0
M  V30 25 H 2.5088 0.2168 0.0456 0
M  V30 26 H 0.5262 0.6009 -1.9567 0
M  V30 27 H -0.1469 1.7706 -0.0673 0
M  V30 28 H 1.2449 3.1856 0.8225 0
M  V30 29 H -0.6244 0.6977 2.0553 0
M  V30 30 H 1.5804 0.6486 2.6431 0
M  V30 31 H 0.2828 -1.505 0.1134 0
M  V30 32 H -1.9402 -1.3428 -0.5017 0
M  V30 33 H -1.8852 -1.4881 2.2666 0
M  V30 34 H -0.3281 -2.3598 2.3807 0
M  V30 35 H -2.2019 -5.779 0.4397 0
M  V30 36 H -4.4384 -3.9642 2.6339 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 4 21
M  V30 21 1 5 22
M  V30 22 1 6 23
M  V30 23 1 6 24
M  V30 24 1 7 25
M  V30 25 1 8 26
M  V30 26 1 9 27
M  V30 27 1 10 28
M  V30 28 1 11 29
M  V30 29 1 12 30
M  V30 30 1 13 31
M  V30 31 1 14 32
M  V30 32 1 15 33
M  V30 33 1 15 34
M  V30 34 1 19 35
M  V30 35 1 20 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288174

>  <DATABASE_ID>
DB02760

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

$$$$
DB03126
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 P -2.2027 3.3462 -1.6312 0 CFG=2
M  V30 2 O -3.3919 4.2404 -1.7308 0
M  V30 3 O -2.2216 2.0282 -2.5171 0
M  V30 4 O -1.8344 2.877 -0.1401 0
M  V30 5 O -0.8503 4.0685 -2.1075 0
M  V30 6 P -2.826 2.0063 -3.9803 0
M  V30 7 C -0.7949 1.9318 0.0592 0
M  V30 8 O -4.2903 1.7932 -4.1266 0
M  V30 9 O -1.9412 0.9227 -4.749 0
M  V30 10 O -2.285 3.3525 -4.6587 0
M  V30 11 C -1.3523 0.7465 0.8472 0 CFG=1
M  V30 12 O -2.4506 0.1412 0.1278 0
M  V30 13 C -0.3062 -0.3428 1.071 0 CFG=1
M  V30 14 C -2.2237 -1.2813 0.0489 0 CFG=2
M  V30 15 O 0.3796 -0.1178 2.3044 0
M  V30 16 C -1.1735 -1.5831 1.1061 0
M  V30 17 N -1.9517 -1.5659 -1.3452 0
M  V30 18 C 1.5132 -0.8426 2.4783 0
M  V30 19 C -0.8433 -2.1121 -1.9264 0
M  V30 20 C -2.8251 -1.2451 -2.3609 0
M  V30 21 O 1.98 -1.675 1.7223 0
M  V30 22 C 2.0708 -0.4922 3.7903 0
M  V30 23 N 0.2544 -2.5928 -1.3274 0
M  V30 24 C -1.0797 -2.0484 -3.2914 0
M  V30 25 N -2.3093 -1.4656 -3.5539 0
M  V30 26 C 2.8958 0.6281 4.0011 0
M  V30 27 C 1.6813 -1.3377 4.8465 0
M  V30 28 C 1.1549 -3.0358 -2.2238 0
M  V30 29 C -0.0672 -2.5416 -4.1335 0
M  V30 30 N 3.3963 1.4945 3.0438 0
M  V30 31 C 3.2841 0.8696 5.3341 0
M  V30 32 C 2.0947 -1.0705 6.1469 0
M  V30 33 N 1.0565 -3.0376 -3.5695 0
M  V30 34 N -0.1582 -2.5394 -5.5058 0
M  V30 35 C 3.437 1.2605 1.6188 0
M  V30 36 C 2.8926 0.0392 6.3915 0
M  V30 37 H -1.0145 4.5493 -2.9434 0
M  V30 38 H -0.3877 1.5997 -0.9014 0
M  V30 39 H 0.0092 2.421 0.6176 0
M  V30 40 H -2.1919 0.0048 -4.4886 0
M  V30 41 H -2.6918 3.4546 -5.541 0
M  V30 42 H -1.7649 1.1093 1.797 0
M  V30 43 H 0.4038 -0.3682 0.2355 0
M  V30 44 H -3.1613 -1.7975 0.286 0
M  V30 45 H -0.6274 -2.5186 0.9715 0
M  V30 46 H -1.6532 -1.6532 2.0921 0
M  V30 47 H -3.8016 -0.815 -2.163 0
M  V30 48 H 1.0489 -2.2008 4.6509 0
M  V30 49 H 2.076 -3.4403 -1.8129 0
M  V30 50 H 3.8863 2.3199 3.372 0
M  V30 51 H 3.9236 1.7198 5.5652 0
M  V30 52 H 1.7938 -1.7208 6.964 0
M  V30 53 H -0.9841 -2.1838 -5.962 0
M  V30 54 H 0.6199 -2.911 -6.0277 0
M  V30 55 H 4.042 2.0395 1.1431 0
M  V30 56 H 2.4395 1.316 1.1756 0
M  V30 57 H 3.9026 0.2986 1.3845 0
M  V30 58 H 3.2224 0.2616 7.4035 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 14 16
M  V30 37 1 24 25
M  V30 38 1 29 33
M  V30 39 1 32 36
M  V30 40 1 5 37
M  V30 41 1 7 38
M  V30 42 1 7 39
M  V30 43 1 9 40
M  V30 44 1 10 41
M  V30 45 1 11 42
M  V30 46 1 13 43
M  V30 47 1 14 44
M  V30 48 1 16 45
M  V30 49 1 16 46
M  V30 50 1 20 47
M  V30 51 1 27 48
M  V30 52 1 28 49
M  V30 53 1 30 50
M  V30 54 1 31 51
M  V30 55 1 32 52
M  V30 56 1 34 53
M  V30 57 1 34 54
M  V30 58 1 35 55
M  V30 59 1 35 56
M  V30 60 1 35 57
M  V30 61 1 36 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5288821

>  <DATABASE_ID>
DB03126

>  <SMILES>
[H][C@@]1(C[C@]([H])(OC(=O)C2=CC=CC=C2NC)[C@@]([H])(COP(O)(=O)OP(O)(O)=O)O1)N1C=NC2=C(N)N=CN=C12

$$$$
DB03300
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.221 -6.2178 -0.9101 0
M  V30 2 C -4.0894 -4.9334 -1.3315 0
M  V30 3 C -4.4534 -3.7857 -1.9545 0
M  V30 4 C -2.6334 -5.2325 -1.0245 0 CFG=2
M  V30 5 S -6.122 -3.4592 -2.4137 0
M  V30 6 C -3.4212 -2.7354 -2.3762 0 CFG=2
M  V30 7 N -2.4431 -5.1929 0.4251 0
M  V30 8 C -1.657 -4.2463 -1.7718 0 CFG=1
M  V30 9 O -2.142 -2.9193 -1.7741 0
M  V30 10 C -3.7838 -1.2657 -2.0569 0
M  V30 11 C -1.2155 -4.8488 0.9821 0
M  V30 12 N -0.3515 -4.1683 -1.1228 0
M  V30 13 O -3.8516 -1.0438 -0.6508 0
M  V30 14 C -0.1974 -4.3452 0.2452 0
M  V30 15 C -0.9858 -5.0344 2.4743 0
M  V30 16 P -2.6847 -0.2136 0.0723 0 CFG=1
M  V30 17 N 0.9432 -3.9623 0.8871 0
M  V30 18 O -1.8825 -5.5484 3.1445 0
M  V30 19 N 0.212 -4.6197 3.0196 0
M  V30 20 O -2.8098 -0.0715 1.5557 0
M  V30 21 O -1.2928 -0.7858 -0.4093 0
M  V30 22 O -2.7746 1.2164 -0.6508 0
M  V30 23 C 1.0881 -4.0953 2.2276 0
M  V30 24 P 0.0647 -0.5913 0.3873 0 CFG=1
M  V30 25 N 2.2648 -3.6385 2.7033 0
M  V30 26 O 1.2477 -1.2854 -0.2216 0
M  V30 27 O 0.2252 0.9942 0.5498 0
M  V30 28 O -0.2665 -1.0663 1.8768 0
M  V30 29 C 0.6905 1.7172 -0.5846 0
M  V30 30 C 0.3105 3.1917 -0.4282 0 CFG=1
M  V30 31 O 1.0957 3.7705 0.6468 0
M  V30 32 C 0.5982 4.011 -1.6883 0 CFG=1
M  V30 33 C 1.9114 4.808 0.087 0 CFG=2
M  V30 34 O -0.3332 5.1005 -1.7905 0
M  V30 35 C 1.9874 4.5679 -1.4291 0 CFG=2
M  V30 36 N 3.1804 4.8818 0.8064 0
M  V30 37 O 2.2057 5.7611 -2.1884 0
M  V30 38 C 4.1235 3.8586 0.6718 0
M  V30 39 C 3.3876 5.9239 1.6865 0
M  V30 40 O 3.9306 2.9006 -0.0725 0
M  V30 41 N 5.3042 3.9595 1.3683 0
M  V30 42 C 4.5075 6.0169 2.4003 0
M  V30 43 C 5.499 4.9489 2.181 0
M  V30 44 N 6.6832 4.98 2.8488 0
M  V30 45 H -6.2298 -5.8746 -1.7255 0
M  V30 46 H -2.3755 -6.2459 -1.3608 0
M  V30 47 H -6.7101 -3.8623 -1.2744 0
M  V30 48 H -3.2891 -2.8175 -3.4634 0
M  V30 49 H -3.1031 -5.6465 1.0532 0
M  V30 50 H -1.5228 -4.5719 -2.8105 0
M  V30 51 H -4.7408 -0.9693 -2.4953 0
M  V30 52 H -3.022 -0.6081 -2.4926 0
M  V30 53 H 0.3334 -3.5667 -1.562 0
M  V30 54 H 1.5752 -3.3703 0.3635 0
M  V30 55 H -3.3229 1.8264 -0.1195 0
M  V30 56 H 2.8569 -3.024 2.1663 0
M  V30 57 H 2.4083 -3.6868 3.703 0
M  V30 58 H -1.0625 -0.6414 2.2659 0
M  V30 59 H 1.7735 1.5835 -0.646 0
M  V30 60 H 0.2273 1.304 -1.487 0
M  V30 61 H -0.7395 3.2747 -0.1256 0
M  V30 62 H 0.525 3.4416 -2.6192 0
M  V30 63 H 1.3748 5.7525 0.2526 0
M  V30 64 H 0.1257 5.7773 -2.3313 0
M  V30 65 H 2.7279 3.8278 -1.7352 0
M  V30 66 H 3.1332 6.0203 -2.03 0
M  V30 67 H 2.5995 6.6635 1.7929 0
M  V30 68 H 4.7034 6.8106 3.1057 0
M  V30 69 H 7.3312 4.2187 2.6865 0
M  V30 70 H 6.9279 5.6868 3.5261 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 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 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 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 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 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 1 24 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 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 2 41 43
M  V30 43 1 43 44
M  V30 44 1 8 9
M  V30 45 1 12 14
M  V30 46 2 19 23
M  V30 47 1 33 35
M  V30 48 1 42 43
M  V30 49 1 1 45
M  V30 50 1 4 46
M  V30 51 1 5 47
M  V30 52 1 6 48
M  V30 53 1 7 49
M  V30 54 1 8 50
M  V30 55 1 10 51
M  V30 56 1 10 52
M  V30 57 1 12 53
M  V30 58 1 17 54
M  V30 59 1 22 55
M  V30 60 1 25 56
M  V30 61 1 25 57
M  V30 62 1 28 58
M  V30 63 1 29 59
M  V30 64 1 29 60
M  V30 65 1 30 61
M  V30 66 1 32 62
M  V30 67 1 33 63
M  V30 68 1 34 64
M  V30 69 1 35 65
M  V30 70 1 37 66
M  V30 71 1 39 67
M  V30 72 1 42 68
M  V30 73 1 44 69
M  V30 74 1 44 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 6 8 16 24 30 32 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
4369128

>  <DATABASE_ID>
DB03300

>  <SMILES>
[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3

$$$$
DB02790
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.806 -1.5595 2.2167 0 CFG=2
M  V30 2 O -1.5819 -0.4605 1.2228 0
M  V30 3 O -0.822 -2.8093 2.0454 0
M  V30 4 O -3.2584 -2.2391 2.2346 0
M  V30 5 O -1.5451 -1.1212 3.7371 0
M  V30 6 P 0.7326 -2.493 1.9528 0 CFG=2
M  V30 7 C -4.4351 -1.57 2.4157 0
M  V30 8 O 1.1768 -1.4227 2.8958 0
M  V30 9 O 1.0076 -2.2376 0.394 0
M  V30 10 O 1.4048 -3.9246 2.1831 0
M  V30 11 C -4.5316 -0.1983 2.6402 0
M  V30 12 C -5.593 -2.3484 2.3638 0
M  V30 13 C 2.0403 -1.3308 0.0408 0
M  V30 14 C -5.7869 0.3922 2.8093 0
M  V30 15 C -6.846 -1.7581 2.5332 0
M  V30 16 C 1.5033 0.1001 -0.0411 0 CFG=1
M  V30 17 C -6.9426 -0.386 2.7555 0
M  V30 18 O 2.5926 0.9832 -0.3921 0
M  V30 19 C 0.411 0.2626 -1.1059 0 CFG=1
M  V30 20 C 2.1899 1.7305 -1.5601 0 CFG=2
M  V30 21 O -0.5603 1.2349 -0.6843 0
M  V30 22 C 1.1777 0.8329 -2.2849 0 CFG=2
M  V30 23 N 3.3527 2.0609 -2.3796 0
M  V30 24 O 0.3202 1.505 -3.197 0
M  V30 25 C 3.3013 3.2488 -3.1013 0
M  V30 26 C 4.4267 1.1979 -2.4811 0
M  V30 27 O 2.3758 4.0556 -3.0522 0
M  V30 28 N 4.3863 3.5024 -3.9013 0
M  V30 29 C 5.4763 1.4623 -3.2614 0
M  V30 30 C 5.484 2.7069 -4.0444 0
M  V30 31 O 6.4273 2.9877 -4.7736 0
M  V30 32 H -0.6597 -0.7162 3.8644 0
M  V30 33 H 1.0489 -4.6099 1.5896 0
M  V30 34 H -3.6543 0.4386 2.6918 0
M  V30 35 H -5.5224 -3.419 2.1914 0
M  V30 36 H 2.8712 -1.396 0.753 0
M  V30 37 H 2.4484 -1.6412 -0.9274 0
M  V30 38 H -5.8625 1.4628 2.984 0
M  V30 39 H -7.7448 -2.3677 2.4919 0
M  V30 40 H 1.1289 0.4144 0.9386 0
M  V30 41 H -7.9172 0.0772 2.8877 0
M  V30 42 H -0.1333 -0.6516 -1.3588 0
M  V30 43 H 1.7128 2.6572 -1.2168 0
M  V30 44 H -1.095 0.7959 0.0186 0
M  V30 45 H 1.6918 0.0269 -2.8214 0
M  V30 46 H -0.2982 2.0243 -2.6412 0
M  V30 47 H 4.3937 0.287 -1.8917 0
M  V30 48 H 4.3639 4.3604 -4.4291 0
M  V30 49 H 6.3309 0.8062 -3.3526 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 9 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 18 20
M  V30 20 1 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 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 2 30 31
M  V30 31 1 15 17
M  V30 32 1 20 22
M  V30 33 1 29 30
M  V30 34 1 5 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 15 39
M  V30 42 1 16 40
M  V30 43 1 17 41
M  V30 44 1 19 42
M  V30 45 1 20 43
M  V30 46 1 21 44
M  V30 47 1 22 45
M  V30 48 1 24 46
M  V30 49 1 26 47
M  V30 50 1 28 48
M  V30 51 1 29 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 16 19 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
449409

>  <DATABASE_ID>
DB02790

>  <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3=CC=CC=C3)[C@@H](O)[C@H]2O)C1=O

$$$$
DB02778
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.4699 -0.2467 -0.6582 0
M  V30 2 O 2.1387 -1.299 -1.6662 0
M  V30 3 O 1.5578 1.0689 -0.6721 0
M  V30 4 O 2.4529 -0.7397 0.8572 0
M  V30 5 O 3.9506 0.3361 -0.7859 0
M  V30 6 C 1.6258 1.9642 0.4291 0
M  V30 7 C 0.389 1.8091 1.3256 0 CFG=2
M  V30 8 O 0.1454 0.3911 1.5931 0
M  V30 9 C -0.9168 2.3764 0.7589 0 CFG=1
M  V30 10 C -1.2229 0.1091 1.1991 0 CFG=1
M  V30 11 O -0.7633 3.4414 -0.1639 0
M  V30 12 C -1.5687 1.1526 0.1433 0 CFG=1
M  V30 13 C -1.3604 -1.3333 0.7247 0
M  V30 14 O -2.9669 1.3506 -0.023 0
M  V30 15 O -0.6487 -1.5047 -0.4888 0
M  V30 16 P -0.4041 -3.0052 -0.9925 0
M  V30 17 O 0.3506 -3.9001 -0.0761 0
M  V30 18 O 0.2209 -2.7889 -2.4409 0
M  V30 19 O -1.8778 -3.5048 -1.3547 0
M  V30 20 H 1.5351 -0.8285 1.1936 0
M  V30 21 H 4.598 -0.3835 -0.8889 0
M  V30 22 H 1.7214 2.9855 0.0484 0
M  V30 23 H 2.5288 1.7626 1.0161 0
M  V30 24 H 0.6003 2.2966 2.2846 0
M  V30 25 H -1.5412 2.7537 1.5795 0
M  V30 26 H -1.85 0.2366 2.0912 0
M  V30 27 H -1.6398 3.5715 -0.5738 0
M  V30 28 H -1.129 0.9503 -0.8396 0
M  V30 29 H -2.413 -1.5795 0.5531 0
M  V30 30 H -0.9495 -2.0125 1.4791 0
M  V30 31 H -3.2846 0.6507 -0.6234 0
M  V30 32 H 1.0868 -2.3139 -2.3509 0
M  V30 33 H -1.8376 -4.3928 -1.7535 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 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 10 12
M  V30 20 1 4 20
M  V30 21 1 5 21
M  V30 22 1 6 22
M  V30 23 1 6 23
M  V30 24 1 7 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 11 27
M  V30 28 1 12 28
M  V30 29 1 13 29
M  V30 30 1 13 30
M  V30 31 1 14 31
M  V30 32 1 18 32
M  V30 33 1 19 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445555

>  <DATABASE_ID>
DB02778

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

$$$$
DB02835
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.9764 2.8833 0.4115 0
M  V30 2 O 1.3016 3.8673 -0.4823 0
M  V30 3 O 1.6287 1.3457 0.1607 0
M  V30 4 O 3.5677 2.9282 0.3417 0
M  V30 5 O 1.7131 3.0951 1.9674 0
M  V30 6 C 0.4329 1.0555 -0.5333 0 CFG=1
M  V30 7 O 0.4221 -0.3374 -0.9061 0
M  V30 8 C -0.8567 1.4008 0.2443 0 CFG=2
M  V30 9 C 0.3859 -1.2129 0.2472 0 CFG=1
M  V30 10 O -0.9608 2.7729 0.641 0
M  V30 11 C -0.9416 0.5268 1.4946 0 CFG=2
M  V30 12 C -0.8561 -0.9536 1.1155 0 CFG=2
M  V30 13 C 0.4504 -2.6722 -0.2328 0
M  V30 14 O -2.1845 0.761 2.178 0
M  V30 15 O -0.8102 -1.7348 2.3129 0
M  V30 16 O -0.7069 -3.0496 -0.9697 0
M  V30 17 P -0.6896 -2.8614 -2.5581 0
M  V30 18 O 0.5346 -3.3173 -3.2714 0
M  V30 19 O -1.0595 -1.3251 -2.7747 0
M  V30 20 O -2.023 -3.6064 -3.0193 0
M  V30 21 H 3.9013 2.9465 -0.5729 0
M  V30 22 H 1.7841 4.031 2.2257 0
M  V30 23 H 0.4437 1.6188 -1.4727 0
M  V30 24 H -1.7282 1.1933 -0.3893 0
M  V30 25 H 1.2937 -1.0427 0.841 0
M  V30 26 H -0.727 3.3409 -0.1223 0
M  V30 27 H -0.1557 0.7888 2.2135 0
M  V30 28 H -1.7694 -1.2366 0.5775 0
M  V30 29 H 0.5282 -3.3506 0.6229 0
M  V30 30 H 1.3421 -2.8228 -0.8509 0
M  V30 31 H -2.2613 1.7356 2.2342 0
M  V30 32 H -1.5533 -1.4061 2.8596 0
M  V30 33 H -0.3108 -0.7757 -2.4686 0
M  V30 34 H -1.8632 -4.5555 -3.1591 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 11 12
M  V30 21 1 4 21
M  V30 22 1 5 22
M  V30 23 1 6 23
M  V30 24 1 8 24
M  V30 25 1 9 25
M  V30 26 1 10 26
M  V30 27 1 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 32 1 15 32
M  V30 33 1 19 33
M  V30 34 1 20 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
82400

>  <DATABASE_ID>
DB02835

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

$$$$
DB03161
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 P 2.5308 -2.3673 -0.0815 0 CFG=1
M  V30 2 O 3.822 -3.0632 0.1946 0
M  V30 3 O 2.314 -0.9907 0.6708 0
M  V30 4 O 2.1694 -2.1746 -1.6231 0
M  V30 5 O 1.2592 -3.2234 0.4019 0
M  V30 6 P 1.2328 0.1137 0.3502 0 CFG=1
M  V30 7 C 3.0104 -1.3647 -2.4219 0 CFG=1
M  V30 8 O 1.5793 1.1268 -0.6865 0
M  V30 9 O -0.1104 -0.7223 0.0502 0
M  V30 10 O 0.9049 0.754 1.7808 0
M  V30 11 O 4.2467 -2.0093 -2.7316 0
M  V30 12 C 2.2596 -0.9854 -3.7138 0 CFG=2
M  V30 13 C -1.3074 0.0251 -0.1461 0
M  V30 14 C 4.0861 -3.2043 -3.4936 0
M  V30 15 O 0.9709 -0.4129 -3.4425 0
M  V30 16 C 2.0716 -2.2239 -4.593 0 CFG=2
M  V30 17 C -2.2561 -0.2734 1.0098 0 CFG=1
M  V30 18 C 3.4118 -2.92 -4.8344 0 CFG=2
M  V30 19 O 1.4878 -1.8269 -5.8463 0
M  V30 20 O -1.6416 0.0873 2.268 0
M  V30 21 C -3.5549 0.5151 0.9412 0 CFG=1
M  V30 22 O 3.177 -4.1175 -5.5788 0
M  V30 23 C -2.7022 0.5134 3.1574 0 CFG=2
M  V30 24 O -4.5072 -0.065 0.0713 0
M  V30 25 C -4.0122 0.4381 2.3782 0
M  V30 26 N -2.4279 1.8493 3.6824 0
M  V30 27 C -3.0626 2.1865 4.8733 0
M  V30 28 C -1.6144 2.7511 3.0232 0
M  V30 29 O -3.8238 1.4353 5.4789 0
M  V30 30 N -2.804 3.4414 5.3521 0
M  V30 31 C -1.369 3.9808 3.4921 0
M  V30 32 C -2.0098 4.3824 4.7648 0
M  V30 33 C -0.4843 4.9781 2.8189 0
M  V30 34 O -1.8443 5.4933 5.2554 0
M  V30 35 H 0.4209 -2.8315 0.0923 0
M  V30 36 H 3.2475 -0.4515 -1.8695 0
M  V30 37 H 0.2918 0.2042 2.3131 0
M  V30 38 H 2.8379 -0.2349 -4.2668 0
M  V30 39 H -1.0818 1.0958 -0.198 0
M  V30 40 H -1.7471 -0.2798 -1.1004 0
M  V30 41 H 3.531 -3.9532 -2.9156 0
M  V30 42 H 5.0801 -3.6314 -3.6648 0
M  V30 43 H 0.5461 -0.3404 -4.3209 0
M  V30 44 H 1.3501 -2.9149 -4.1396 0
M  V30 45 H -2.4465 -1.354 1.0447 0
M  V30 46 H 4.0469 -2.2718 -5.4503 0
M  V30 47 H 1.5408 -2.6249 -6.4107 0
M  V30 48 H -3.3878 1.5617 0.6598 0
M  V30 49 H 4.0403 -4.5459 -5.7233 0
M  V30 50 H -2.7257 -0.1916 3.9966 0
M  V30 51 H -4.3684 0.2896 -0.8246 0
M  V30 52 H -4.5043 -0.5258 2.5617 0
M  V30 53 H -4.7381 1.216 2.6357 0
M  V30 54 H -1.1575 2.4261 2.0943 0
M  V30 55 H -3.2525 3.699 6.2172 0
M  V30 56 H 0.346 5.2591 3.4748 0
M  V30 57 H -1.0483 5.8811 2.5639 0
M  V30 58 H -0.056 4.581 1.8926 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 16 18
M  V30 35 1 23 25
M  V30 36 1 31 32
M  V30 37 1 5 35
M  V30 38 1 7 36
M  V30 39 1 10 37
M  V30 40 1 12 38
M  V30 41 1 13 39
M  V30 42 1 13 40
M  V30 43 1 14 41
M  V30 44 1 14 42
M  V30 45 1 15 43
M  V30 46 1 16 44
M  V30 47 1 17 45
M  V30 48 1 18 46
M  V30 49 1 19 47
M  V30 50 1 21 48
M  V30 51 1 22 49
M  V30 52 1 23 50
M  V30 53 1 24 51
M  V30 54 1 25 52
M  V30 55 1 25 53
M  V30 56 1 28 54
M  V30 57 1 30 55
M  V30 58 1 33 56
M  V30 59 1 33 57
M  V30 60 1 33 58
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 1 6 7 12 16 17 18 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447462

>  <DATABASE_ID>
DB03161

>  <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O1

$$$$
DB02623
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.573 -1.5559 2.6216 0 CFG=2
M  V30 2 O -0.8072 -1.3138 3.1427 0
M  V30 3 O 1.7033 -1.1728 3.6766 0
M  V30 4 O 0.9233 -0.7769 1.2653 0
M  V30 5 O 0.8995 -3.083 2.2824 0
M  V30 6 P 1.5739 0.2197 4.442 0 CFG=1
M  V30 7 C 2.2664 -0.6029 0.8538 0
M  V30 8 O 1.4028 1.3846 3.527 0
M  V30 9 O 0.3171 -0.0251 5.3944 0
M  V30 10 N 2.8233 0.2897 5.4783 0
M  V30 11 C 2.3357 0.3072 -0.3772 0 CFG=1
M  V30 12 O 1.8223 -0.4247 -1.5133 0
M  V30 13 C 1.5076 1.588 -0.2622 0 CFG=1
M  V30 14 C 0.6184 0.225 -1.9778 0 CFG=2
M  V30 15 O 2.0664 2.6292 -1.088 0
M  V30 16 C 0.1771 1.1997 -0.8817 0 CFG=2
M  V30 17 N -0.3815 -0.7736 -2.3118 0
M  V30 18 O -0.5169 2.3429 -1.4069 0
M  V30 19 C -1.7001 -0.5644 -2.5676 0
M  V30 20 C -0.1674 -2.1139 -2.5314 0
M  V30 21 N -2.4232 0.5627 -2.5103 0
M  V30 22 C -2.2443 -1.7702 -2.9181 0
M  V30 23 N -1.2706 -2.7456 -2.8899 0
M  V30 24 C -3.7547 0.4538 -2.8199 0
M  V30 25 C -3.6727 -1.847 -3.2535 0
M  V30 26 N -4.3728 -0.6363 -3.1719 0
M  V30 27 N -4.4294 1.6187 -2.7352 0
M  V30 28 O -4.2141 -2.8964 -3.5841 0
M  V30 29 H 1.8148 -3.2696 2.018 0
M  V30 30 H 2.8422 -0.1494 1.6655 0
M  V30 31 H 2.6893 -1.5855 0.6226 0
M  V30 32 H -0.5271 -0.096 4.8924 0
M  V30 33 H 2.8142 1.1667 5.9884 0
M  V30 34 H 2.7384 -0.4256 6.1924 0
M  V30 35 H 3.3859 0.5291 -0.5957 0
M  V30 36 H 1.416 1.988 0.7507 0
M  V30 37 H 0.8522 0.7461 -2.9144 0
M  V30 38 H 2.8732 2.9502 -0.6425 0
M  V30 39 H -0.4744 0.7149 -0.1478 0
M  V30 40 H 0.1944 2.9905 -1.6121 0
M  V30 41 H 0.8066 -2.5737 -2.4236 0
M  V30 42 H -2.0438 1.4617 -2.2151 0
M  V30 43 H -4.018 2.4799 -2.4135 0
M  V30 44 H -5.4192 1.6026 -2.9463 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 14 16
M  V30 29 1 22 23
M  V30 30 1 25 26
M  V30 31 1 5 29
M  V30 32 1 7 30
M  V30 33 1 7 31
M  V30 34 1 9 32
M  V30 35 1 10 33
M  V30 36 1 10 34
M  V30 37 1 11 35
M  V30 38 1 13 36
M  V30 39 1 14 37
M  V30 40 1 15 38
M  V30 41 1 16 39
M  V30 42 1 18 40
M  V30 43 1 20 41
M  V30 44 1 21 42
M  V30 45 1 27 43
M  V30 46 1 27 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444148

>  <DATABASE_ID>
DB02623

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

$$$$
DB02808
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 P 6.3777 1.0473 1.3698 0 CFG=2
M  V30 2 O 6.6404 2.2401 2.2295 0
M  V30 3 O 6.9988 1.1121 -0.0848 0
M  V30 4 O 4.8497 0.6061 1.1945 0
M  V30 5 O 7.0348 -0.3025 1.9397 0
M  V30 6 P 6.5389 2.1068 -1.2259 0
M  V30 7 C 4.0469 0.6655 2.3536 0
M  V30 8 O 7.5596 2.4674 -2.2484 0
M  V30 9 O 5.901 3.364 -0.4882 0
M  V30 10 O 5.2503 1.4058 -1.8525 0
M  V30 11 C 2.6556 0.2618 1.9705 0
M  V30 12 C 1.8417 0.9084 1.1042 0
M  V30 13 C 2.169 2.2029 0.3986 0
M  V30 14 C 0.4604 0.3598 0.8058 0
M  V30 15 F 1.0991 3.0416 0.3887 0
M  V30 16 F 3.1814 2.8934 0.977 0
M  V30 17 F 2.5107 1.9987 -0.898 0
M  V30 18 C 0.3039 -0.115 -0.6435 0
M  V30 19 C -1.0445 -0.743 -0.8691 0
M  V30 20 C -2.1379 -0.1693 -1.4109 0
M  V30 21 C -3.4075 -0.9802 -1.6055 0
M  V30 22 C -2.2131 1.2603 -1.8782 0
M  V30 23 C -4.4846 -0.6523 -0.565 0
M  V30 24 C -5.7168 -1.4935 -0.7674 0
M  V30 25 C -6.1172 -2.5558 -0.0416 0
M  V30 26 C -5.3607 -3.1473 1.1156 0
M  V30 27 C -7.4068 -3.2645 -0.3653 0
M  V30 28 H 6.9216 -1.0436 1.3184 0
M  V30 29 H 4.4389 -0.0357 3.0981 0
M  V30 30 H 4.0572 1.6673 2.7945 0
M  V30 31 H 6.5681 3.9897 -0.1451 0
M  V30 32 H 4.9119 1.9029 -2.6193 0
M  V30 33 H 2.3074 -0.6567 2.4393 0
M  V30 34 H -0.2877 1.1311 1.0315 0
M  V30 35 H 0.2323 -0.4756 1.4817 0
M  V30 36 H 0.4753 0.7066 -1.3454 0
M  V30 37 H 1.0709 -0.8653 -0.8746 0
M  V30 38 H -1.1075 -1.7861 -0.5576 0
M  V30 39 H -3.1773 -2.0534 -1.5594 0
M  V30 40 H -3.7915 -0.8043 -2.619 0
M  V30 41 H -3.0351 1.7841 -1.3803 0
M  V30 42 H -1.306 1.8323 -1.6701 0
M  V30 43 H -2.3874 1.2935 -2.9585 0
M  V30 44 H -4.081 -0.7645 0.4465 0
M  V30 45 H -4.7844 0.3995 -0.6479 0
M  V30 46 H -6.3439 -1.1664 -1.5971 0
M  V30 47 H -4.3682 -2.7123 1.2533 0
M  V30 48 H -5.9233 -3.0066 2.0442 0
M  V30 49 H -5.2161 -4.2219 0.96 0
M  V30 50 H -7.2105 -4.3092 -0.6275 0
M  V30 51 H -7.9349 -2.8041 -1.207 0
M  V30 52 H -8.078 -3.2422 0.4996 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 2 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 25 26
M  V30 26 1 25 27
M  V30 27 1 5 28
M  V30 28 1 7 29
M  V30 29 1 7 30
M  V30 30 1 9 31
M  V30 31 1 10 32
M  V30 32 1 11 33
M  V30 33 1 14 34
M  V30 34 1 14 35
M  V30 35 1 18 36
M  V30 36 1 18 37
M  V30 37 1 19 38
M  V30 38 1 21 39
M  V30 39 1 21 40
M  V30 40 1 22 41
M  V30 41 1 22 42
M  V30 42 1 22 43
M  V30 43 1 23 44
M  V30 44 1 23 45
M  V30 45 1 24 46
M  V30 46 1 26 47
M  V30 47 1 26 48
M  V30 48 1 26 49
M  V30 49 1 27 50
M  V30 50 1 27 51
M  V30 51 1 27 52
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>
449547

>  <DATABASE_ID>
DB02808

>  <SMILES>
CC(C)=CCC\C(C)=C\CC\C(=C\CO[P@@](=O)(O)OP(O)(O)=O)C(F)(F)F

$$$$
DB03165
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 1.1382 -0.3251 1.6263 0 CFG=2
M  V30 2 O 0.1546 -0.7624 2.6645 0
M  V30 3 O 2.2021 0.7307 2.1493 0
M  V30 4 O 0.5158 0.3344 0.3035 0
M  V30 5 O 2.0473 -1.4903 1.0151 0
M  V30 6 P 2.6733 0.6721 3.665 0
M  V30 7 C -0.6021 -0.3327 -0.2712 0
M  V30 8 O 3.4281 -0.5332 4.0992 0
M  V30 9 O 1.3599 0.9933 4.5122 0
M  V30 10 O 3.5011 2.0281 3.845 0
M  V30 11 C -0.9752 0.3655 -1.5847 0
M  V30 12 N -2.1914 -0.1661 -2.2234 0
M  V30 13 C -1.9954 -1.5243 -2.7345 0
M  V30 14 C -2.6089 0.7165 -3.3167 0
M  V30 15 H 2.7062 -1.1549 0.3812 0
M  V30 16 H -0.3346 -1.3798 -0.4421 0
M  V30 17 H -1.4396 -0.29 0.4334 0
M  V30 18 H 0.7181 0.2492 4.4793 0
M  V30 19 H 3.9195 2.061 4.7239 0
M  V30 20 H -1.1236 1.4283 -1.3489 0
M  V30 21 H -0.1192 0.3351 -2.2723 0
M  V30 22 H -1.7942 -2.2282 -1.9211 0
M  V30 23 H -1.1718 -1.5796 -3.4553 0
M  V30 24 H -2.906 -1.8847 -3.2268 0
M  V30 25 H -1.8469 0.7917 -4.1009 0
M  V30 26 H -2.8189 1.7241 -2.9404 0
M  V30 27 H -3.5383 0.3551 -3.7709 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 5 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 11 20
M  V30 20 1 11 21
M  V30 21 1 13 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=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447358

>  <DATABASE_ID>
DB03165

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

$$$$
DB02696
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 P -0.2421 3.5562 -0.7266 0 CFG=1
M  V30 2 O 0.1813 3.7202 0.6934 0
M  V30 3 O 0.9035 3.2977 -1.7842 0
M  V30 4 O -1.3711 2.4482 -1.004 0
M  V30 5 O -0.933 4.9032 -1.2632 0
M  V30 6 P 2.019 2.1752 -1.6841 0 CFG=1
M  V30 7 C -1.9672 2.4074 -2.2928 0
M  V30 8 O 3.4222 2.6724 -1.5665 0
M  V30 9 O 1.5534 1.1366 -0.5551 0
M  V30 10 O 1.7567 1.3266 -3.0196 0
M  V30 11 C -2.061 0.9779 -2.811 0 CFG=1
M  V30 12 C 2.2025 1.2252 0.707 0
M  V30 13 O -0.7465 0.3966 -2.9788 0
M  V30 14 C -2.8059 0.0086 -1.9013 0 CFG=1
M  V30 15 C 1.2945 0.6184 1.7681 0
M  V30 16 C -0.9577 -1.0444 -3.0122 0 CFG=2
M  V30 17 O -4.2218 0.1725 -1.9506 0
M  V30 18 C -2.3932 -1.3254 -2.512 0 CFG=2
M  V30 19 C 1.9287 0.6686 3.1558 0
M  V30 20 N 0.166 -1.6802 -2.3214 0
M  V30 21 O -3.2572 -1.6056 -3.6352 0
M  V30 22 C 0.9995 0.1653 4.2647 0
M  V30 23 C 0.1368 -1.8849 -0.9482 0
M  V30 24 C 1.2932 -1.9957 -3.0638 0
M  V30 25 C 0.6075 -1.3067 4.111 0
M  V30 26 O -0.8042 -1.583 -0.2184 0
M  V30 27 N 1.249 -2.4761 -0.4074 0
M  V30 28 C 2.3824 -2.5382 -2.5166 0
M  V30 29 C -0.2035 -1.7899 5.3127 0
M  V30 30 C 2.3865 -2.8181 -1.0754 0
M  V30 31 N -0.5825 -3.187 5.1345 0
M  V30 32 O 3.3575 -3.3248 -0.5284 0
M  V30 33 H -0.595 5.6723 -0.7657 0
M  V30 34 H -2.9638 2.8534 -2.217 0
M  V30 35 H -1.3789 3.0012 -3.0008 0
M  V30 36 H 0.8505 0.9476 -3.0252 0
M  V30 37 H -2.5363 1.0184 -3.8007 0
M  V30 38 H 3.1471 0.675 0.646 0
M  V30 39 H 2.4241 2.2703 0.9471 0
M  V30 40 H -2.465 0.0813 -0.8643 0
M  V30 41 H 0.3306 1.141 1.7695 0
M  V30 42 H 1.0736 -0.4153 1.4913 0
M  V30 43 H -0.9039 -1.3344 -4.07 0
M  V30 44 H -4.4567 0.8175 -1.2572 0
M  V30 45 H -2.4966 -2.1787 -1.8385 0
M  V30 46 H 2.2103 1.7033 3.3873 0
M  V30 47 H 2.8545 0.0805 3.1595 0
M  V30 48 H -4.149 -1.3258 -3.3365 0
M  V30 49 H 0.0951 0.7854 4.2935 0
M  V30 50 H 1.5086 0.3048 5.2265 0
M  V30 51 H 1.2728 -1.7698 -4.1272 0
M  V30 52 H 0.0145 -1.4406 3.1987 0
M  V30 53 H 1.5121 -1.9182 4.0041 0
M  V30 54 H 1.2353 -2.6493 0.5855 0
M  V30 55 H 3.274 -2.7798 -3.0793 0
M  V30 56 H -1.1064 -1.181 5.4323 0
M  V30 57 H 0.3879 -1.6944 6.2295 0
M  V30 58 H -1.1467 -3.4864 5.9288 0
M  V30 59 H -1.1793 -3.2766 4.3129 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 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 16 18
M  V30 33 1 28 30
M  V30 34 1 5 33
M  V30 35 1 7 34
M  V30 36 1 7 35
M  V30 37 1 10 36
M  V30 38 1 11 37
M  V30 39 1 12 38
M  V30 40 1 12 39
M  V30 41 1 14 40
M  V30 42 1 15 41
M  V30 43 1 15 42
M  V30 44 1 16 43
M  V30 45 1 17 44
M  V30 46 1 18 45
M  V30 47 1 19 46
M  V30 48 1 19 47
M  V30 49 1 21 48
M  V30 50 1 22 49
M  V30 51 1 22 50
M  V30 52 1 24 51
M  V30 53 1 25 52
M  V30 54 1 25 53
M  V30 55 1 27 54
M  V30 56 1 28 55
M  V30 57 1 29 56
M  V30 58 1 29 57
M  V30 59 1 31 58
M  V30 60 1 31 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 11 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448803

>  <DATABASE_ID>
DB02696

>  <SMILES>
[H]N([H])CCCCCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)N([H])C1=O

$$$$
DB02552
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.8823 -3.2112 -3.4523 0 CFG=2
M  V30 2 O -1.8242 -4.2986 -3.0576 0
M  V30 3 O 0.6378 -3.41 -3.0475 0
M  V30 4 O -1.2842 -1.7267 -3.0081 0
M  V30 5 O -0.7647 -3.0241 -5.0428 0
M  V30 6 P 1.1957 -3.2443 -1.5794 0
M  V30 7 C -2.0802 -1.5985 -1.8424 0
M  V30 8 O 0.3626 -3.7232 -0.4455 0
M  V30 9 O 1.617 -1.71 -1.4694 0
M  V30 10 O 2.6285 -3.9495 -1.6335 0
M  V30 11 C -1.7193 -0.2927 -1.2058 0
M  V30 12 C -1.35 -0.0605 0.0705 0
M  V30 13 C -0.9882 1.3459 0.5161 0
M  V30 14 C -1.2907 -1.1084 1.1508 0
M  V30 15 C 0.514 1.5083 0.7735 0
M  V30 16 C 0.8587 2.9222 1.1561 0
M  V30 17 C 1.1344 3.3971 2.3865 0
M  V30 18 C 1.1021 2.5874 3.6534 0
M  V30 19 C 1.4967 4.8458 2.5869 0
M  V30 20 H -0.203 -2.2628 -5.2708 0
M  V30 21 H -3.132 -1.5846 -2.1438 0
M  V30 22 H -1.9229 -2.4492 -1.1779 0
M  V30 23 H 1.8713 -1.4747 -0.5591 0
M  V30 24 H 2.5601 -4.9099 -1.4794 0
M  V30 25 H -1.7527 0.5503 -1.8956 0
M  V30 26 H -1.5564 1.5906 1.4231 0
M  V30 27 H -1.3066 2.077 -0.2391 0
M  V30 28 H -1.7982 -2.0365 0.8792 0
M  V30 29 H -0.251 -1.3483 1.3927 0
M  V30 30 H -1.7805 -0.7425 2.0597 0
M  V30 31 H 0.8562 0.7979 1.5323 0
M  V30 32 H 1.0747 1.2588 -0.1365 0
M  V30 33 H 0.8955 3.6127 0.3131 0
M  V30 34 H 0.7072 1.5786 3.5132 0
M  V30 35 H 2.1104 2.5009 4.0706 0
M  V30 36 H 0.4627 3.0769 4.3961 0
M  V30 37 H 0.7691 5.3317 3.2452 0
M  V30 38 H 1.5172 5.4038 1.6449 0
M  V30 39 H 2.4887 4.9279 3.0429 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 5 20
M  V30 20 1 7 21
M  V30 21 1 7 22
M  V30 22 1 9 23
M  V30 23 1 10 24
M  V30 24 1 11 25
M  V30 25 1 13 26
M  V30 26 1 13 27
M  V30 27 1 14 28
M  V30 28 1 14 29
M  V30 29 1 14 30
M  V30 30 1 15 31
M  V30 31 1 15 32
M  V30 32 1 16 33
M  V30 33 1 18 34
M  V30 34 1 18 35
M  V30 35 1 18 36
M  V30 36 1 19 37
M  V30 37 1 19 38
M  V30 38 1 19 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
445995

>  <DATABASE_ID>
DB02552

>  <SMILES>
CC(C)=CCC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O

$$$$
DB02554
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8859 4.1343 -4.2171 0
M  V30 2 O 4.4115 3.0815 -5.054 0
M  V30 3 O 2.5345 4.6231 -4.3675 0
M  V30 4 O 4.8315 5.4294 -4.4073 0
M  V30 5 C 4.2528 3.8131 -2.5014 0
M  V30 6 C 3.3422 2.7634 -1.8665 0 CFG=1
M  V30 7 O 2.0341 3.3165 -1.6795 0
M  V30 8 C 3.2884 1.4266 -2.6174 0 CFG=1
M  V30 9 C 1.1348 2.4675 -0.9544 0 CFG=2
M  V30 10 O 4.5914 0.8531 -2.6695 0
M  V30 11 C 2.3271 0.4644 -1.9137 0 CFG=1
M  V30 12 O 1.6091 2.2619 0.3629 0
M  V30 13 C 0.9641 1.1198 -1.6797 0 CFG=1
M  V30 14 O 2.1501 -0.7329 -2.695 0
M  V30 15 P 0.5872 2.5286 1.565 0 CFG=1
M  V30 16 O 0.145 0.2034 -0.9403 0
M  V30 17 O -0.0791 3.865 1.615 0
M  V30 18 O -0.4126 1.3007 1.6293 0
M  V30 19 O 1.5278 2.241 2.8315 0
M  V30 20 P -1.9105 1.4708 1.1206 0 CFG=1
M  V30 21 O -2.1132 2.0082 -0.2554 0
M  V30 22 O -2.5621 0.0317 1.4106 0
M  V30 23 O -2.5847 2.3787 2.2559 0
M  V30 24 C -3.8665 -0.1989 0.9058 0
M  V30 25 C -4.3787 -1.5702 1.3526 0 CFG=1
M  V30 26 O -3.559 -2.5964 0.7388 0
M  V30 27 C -4.3171 -1.7855 2.8672 0 CFG=1
M  V30 28 C -2.9682 -3.3866 1.7931 0 CFG=2
M  V30 29 O -5.3742 -2.6696 3.2897 0
M  V30 30 C -2.9999 -2.5168 3.0587 0 CFG=2
M  V30 31 N -1.6194 -3.8099 1.4225 0
M  V30 32 O -2.9775 -3.2468 4.2816 0
M  V30 33 C -1.1982 -5.0572 1.8685 0
M  V30 34 C -0.7755 -2.9672 0.725 0
M  V30 35 O -1.8987 -5.848 2.4963 0
M  V30 36 N 0.0949 -5.3914 1.5558 0
M  V30 37 C 0.4803 -3.3073 0.4292 0
M  V30 38 C 0.9825 -4.6169 0.8701 0
M  V30 39 O 2.1323 -4.9644 0.6295 0
M  V30 40 H 4.2648 6.1771 -4.6969 0
M  V30 41 H 5.3018 3.5041 -2.4553 0
M  V30 42 H 4.1363 4.7687 -1.9782 0
M  V30 43 H 3.7694 2.584 -0.8699 0
M  V30 44 H 2.9371 1.5589 -3.6454 0
M  V30 45 H 0.173 2.9867 -0.9248 0
M  V30 46 H 4.4947 -0.0572 -3.0109 0
M  V30 47 H 2.7559 0.1227 -0.9638 0
M  V30 48 H 0.4735 1.2865 -2.6465 0
M  V30 49 H 1.9122 -0.4794 -3.6066 0
M  V30 50 H 0.1943 -0.6391 -1.4353 0
M  V30 51 H 1.9349 1.3574 2.8014 0
M  V30 52 H -2.3104 3.317 2.164 0
M  V30 53 H -4.5371 0.588 1.2665 0
M  V30 54 H -3.8229 -0.1592 -0.1875 0
M  V30 55 H -5.3977 -1.7092 0.9746 0
M  V30 56 H -4.397 -0.8723 3.4642 0
M  V30 57 H -3.6 -4.2736 1.9257 0
M  V30 58 H -6.2098 -2.1702 3.2494 0
M  V30 59 H -2.1624 -1.8122 3.0724 0
M  V30 60 H -3.8532 -3.6806 4.3443 0
M  V30 61 H -1.1752 -2.0053 0.4201 0
M  V30 62 H 0.4141 -6.293 1.8723 0
M  V30 63 H 1.1599 -2.6674 -0.1163 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 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 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 36 38
M  V30 38 2 38 39
M  V30 39 1 11 13
M  V30 40 1 28 30
M  V30 41 1 37 38
M  V30 42 1 4 40
M  V30 43 1 5 41
M  V30 44 1 5 42
M  V30 45 1 6 43
M  V30 46 1 8 44
M  V30 47 1 9 45
M  V30 48 1 10 46
M  V30 49 1 11 47
M  V30 50 1 13 48
M  V30 51 1 14 49
M  V30 52 1 16 50
M  V30 53 1 19 51
M  V30 54 1 23 52
M  V30 55 1 24 53
M  V30 56 1 24 54
M  V30 57 1 25 55
M  V30 58 1 27 56
M  V30 59 1 28 57
M  V30 60 1 29 58
M  V30 61 1 30 59
M  V30 62 1 32 60
M  V30 63 1 34 61
M  V30 64 1 36 62
M  V30 65 1 37 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 6 8 9 11 13 15 20 25 27 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
443244

>  <DATABASE_ID>
DB02554

>  <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

$$$$
DB02596
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.576 1.2464 0.1661 0
M  V30 2 O 5.5768 0.7021 -0.7891 0
M  V30 3 O 3.7438 0.1702 0.9942 0
M  V30 4 O 5.1565 2.2176 1.2874 0
M  V30 5 O 3.45 2.1687 -0.5086 0
M  V30 6 P 4.5421 -0.9334 1.8353 0 CFG=2
M  V30 7 O 5.733 -0.332 2.5192 0
M  V30 8 O 4.955 -2.0044 0.7215 0
M  V30 9 C 3.3504 -1.6993 2.8925 0
M  V30 10 P 1.8951 -2.5368 2.3316 0 CFG=1
M  V30 11 O 0.8439 -2.7726 3.3683 0
M  V30 12 O 1.3561 -1.7368 1.049 0
M  V30 13 O 2.3943 -3.9081 1.67 0
M  V30 14 C 0.6207 -0.5387 1.2709 0
M  V30 15 C 0.5642 0.2472 -0.0408 0 CFG=1
M  V30 16 O -0.4211 -0.3559 -0.9148 0
M  V30 17 C 0.1415 1.6975 0.1718 0 CFG=1
M  V30 18 C -1.4644 0.6156 -1.1628 0 CFG=2
M  V30 19 O 0.7096 2.5384 -0.847 0
M  V30 20 C -1.3607 1.6459 -0.0372 0 CFG=2
M  V30 21 N -2.7422 -0.0639 -1.2023 0
M  V30 22 O -1.8747 2.9327 -0.357 0
M  V30 23 C -3.8206 0.3222 -1.9499 0
M  V30 24 C -3.1056 -1.1839 -0.502 0
M  V30 25 N -3.9065 1.36 -2.7977 0
M  V30 26 C -4.8147 -0.5917 -1.6397 0
M  V30 27 N -4.3569 -1.5255 -0.7302 0
M  V30 28 C -5.1377 1.4318 -3.3427 0
M  V30 29 C -6.0547 -0.415 -2.2768 0
M  V30 30 N -6.1974 0.6192 -3.1371 0
M  V30 31 N -7.1324 -1.2445 -2.0668 0
M  V30 32 H 5.8649 1.7799 1.8109 0
M  V30 33 H 3.8918 2.8084 -1.1049 0
M  V30 34 H 5.6823 -1.7194 0.1282 0
M  V30 35 H 3.8906 -2.4051 3.5336 0
M  V30 36 H 3.003 -0.9045 3.5631 0
M  V30 37 H 1.6495 -4.4861 1.414 0
M  V30 38 H -0.3809 -0.8119 1.6172 0
M  V30 39 H 1.1254 0.0441 2.0478 0
M  V30 40 H 1.5219 0.1751 -0.5658 0
M  V30 41 H 0.4291 2.1236 1.1373 0
M  V30 42 H -1.2867 1.059 -2.1498 0
M  V30 43 H 1.6848 2.4817 -0.7375 0
M  V30 44 H -1.8575 1.2875 0.8721 0
M  V30 45 H -1.2096 3.348 -0.9449 0
M  V30 46 H -2.4238 -1.7093 0.1548 0
M  V30 47 H -5.3004 2.2494 -4.0393 0
M  V30 48 H -7.0369 -2.0193 -1.4267 0
M  V30 49 H -7.9879 -1.05 -2.5606 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 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 4 32
M  V30 35 1 5 33
M  V30 36 1 8 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 24 46
M  V30 49 1 28 47
M  V30 50 1 31 48
M  V30 51 1 31 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 10 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
91557

>  <DATABASE_ID>
DB02596

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

$$$$
DB02707
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.1365 -0.0811 2.1114 0 CFG=2
M  V30 2 O 2.3595 0.6587 2.536 0
M  V30 3 O 1.3723 -1.357 1.1975 0
M  V30 4 O 0.0698 0.7987 1.2915 0
M  V30 5 O 0.2765 -0.6538 3.3378 0
M  V30 6 P 2.2889 -2.5823 1.587 0
M  V30 7 C -1.198 0.2394 0.9986 0
M  V30 8 O 2.1183 -3.8233 0.7823 0
M  V30 9 O 2.0311 -2.8248 3.1487 0
M  V30 10 O 3.7852 -2.0421 1.5745 0
M  V30 11 C -1.8692 1.0499 -0.1048 0
M  V30 12 C -1.0967 0.9744 -1.425 0
M  V30 13 C -1.8031 1.7643 -2.5267 0
M  V30 14 C -1.041 1.6917 -3.8401 0
M  V30 15 H 0.8559 -1.1654 3.9394 0
M  V30 16 H -1.0946 -0.8065 0.6919 0
M  V30 17 H -1.812 0.2751 1.9042 0
M  V30 18 H 2.3808 -3.7017 3.4033 0
M  V30 19 H 4.1892 -2.0805 0.6877 0
M  V30 20 H -2.8898 0.6783 -0.252 0
M  V30 21 H -1.9382 2.0993 0.2066 0
M  V30 22 H -0.9969 -0.0739 -1.7312 0
M  V30 23 H -0.0827 1.3682 -1.2874 0
M  V30 24 H -2.8155 1.3714 -2.6763 0
M  V30 25 H -1.9033 2.8139 -2.2266 0
M  V30 26 H -1.5637 2.2628 -4.6136 0
M  V30 27 H -0.0341 2.1073 -3.7328 0
M  V30 28 H -0.9509 0.6566 -4.1844 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 5 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 11 20
M  V30 20 1 11 21
M  V30 21 1 12 22
M  V30 22 1 12 23
M  V30 23 1 13 24
M  V30 24 1 13 25
M  V30 25 1 14 26
M  V30 26 1 14 27
M  V30 27 1 14 28
M  V30 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>
448673

>  <DATABASE_ID>
DB02707

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

$$$$
DB02814
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 -0.4111 -1.2339 2.881 0
M  V30 2 C 1.2041 -0.7507 2.5671 0
M  V30 3 C -1.0056 -0.1535 1.6888 0
M  V30 4 C 1.2106 0.374 1.7605 0
M  V30 5 C 2.362 -1.5602 3.0799 0
M  V30 6 N -0.0556 0.6575 1.2501 0 CHG=1
M  V30 7 C 2.373 1.1988 1.3399 0
M  V30 8 C 2.905 -2.4768 1.9743 0
M  V30 9 C -0.27 1.7331 0.2638 0
M  V30 10 O 3.3391 -1.668 0.8922 0
M  V30 11 C -1.643 1.7776 -0.3405 0
M  V30 12 P 3.6079 -2.3682 -0.5285 0 CFG=1
M  V30 13 C -1.9611 1.1419 -1.5436 0
M  V30 14 C -2.6594 2.4678 0.3198 0
M  V30 15 O 4.7355 -3.3507 -0.5157 0
M  V30 16 O 2.2153 -2.9386 -1.0416 0
M  V30 17 O 3.8495 -1.0939 -1.4772 0
M  V30 18 N -1.0069 0.524 -2.3317 0
M  V30 19 C -3.2624 1.2728 -2.0341 0
M  V30 20 N -3.9291 2.561 -0.1188 0
M  V30 21 P 0.914 -2.0311 -1.1464 0 CFG=2
M  V30 22 C -4.2167 1.9679 -1.2975 0
M  V30 23 O -0.0764 -2.4052 -0.0903 0
M  V30 24 O 0.288 -2.5814 -2.514 0
M  V30 25 O 1.3072 -0.5856 -1.3492 0 CHG=-1
M  V30 26 C -5.6196 2.0928 -1.8115 0
M  V30 27 H -2.0409 -0.1606 1.378 0
M  V30 28 H 3.1515 -0.8774 3.4154 0
M  V30 29 H 2.0681 -2.1637 3.9462 0
M  V30 30 H 2.6121 1.0452 0.2852 0
M  V30 31 H 2.1719 2.2625 1.5016 0
M  V30 32 H 3.2675 0.9561 1.9215 0
M  V30 33 H 2.1343 -3.1768 1.6351 0
M  V30 34 H 3.7584 -3.0508 2.3482 0
M  V30 35 H 0.4919 1.6863 -0.5186 0
M  V30 36 H -0.0915 2.6828 0.7877 0
M  V30 37 H -2.4811 2.9854 1.2598 0
M  V30 38 H 2.9877 -0.6064 -1.5759 0
M  V30 39 H -1.2944 -0.0402 -3.1238 0
M  V30 40 H -0.0923 0.2147 -1.9691 0
M  V30 41 H -3.534 0.8308 -2.9883 0
M  V30 42 H -0.3018 -3.3175 -2.269 0
M  V30 43 H -6.2437 2.6535 -1.1081 0
M  V30 44 H -5.6254 2.622 -2.7694 0
M  V30 45 H -6.0635 1.1014 -1.9447 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 2 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 4 6
M  V30 27 1 20 22
M  V30 28 1 3 27
M  V30 29 1 5 28
M  V30 30 1 5 29
M  V30 31 1 7 30
M  V30 32 1 7 31
M  V30 33 1 7 32
M  V30 34 1 8 33
M  V30 35 1 8 34
M  V30 36 1 9 35
M  V30 37 1 9 36
M  V30 38 1 14 37
M  V30 39 1 17 38
M  V30 40 1 18 39
M  V30 41 1 18 40
M  V30 42 1 19 41
M  V30 43 1 24 42
M  V30 44 1 26 43
M  V30 45 1 26 44
M  V30 46 1 26 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5180213

>  <DATABASE_ID>
DB02814

>  <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(N)C=C(C)N=C1

$$$$
DB03116
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 P 1.8055 -0.3281 3.1202 0
M  V30 2 O 1.4137 -0.9354 4.4194 0
M  V30 3 O 1.2274 -0.9988 1.7901 0
M  V30 4 O 1.4503 1.2164 2.9617 0
M  V30 5 O 3.3776 -0.3145 2.8522 0
M  V30 6 C -0.0902 -1.5038 1.7968 0 CFG=2
M  V30 7 O -0.4758 -1.7086 0.4247 0
M  V30 8 C -1.1619 -0.6532 2.568 0
M  V30 9 C -0.052 -2.9131 2.3993 0
M  V30 10 C -0.594 -0.5055 -0.3595 0 CFG=1
M  V30 11 O -0.9775 0.4531 3.0618 0
M  V30 12 O -2.3885 -1.2138 2.5976 0
M  V30 13 C 0.4456 -0.5711 -1.4947 0 CFG=2
M  V30 14 C -2.0209 -0.4646 -0.9309 0
M  V30 15 O 1.7758 -0.6421 -0.9454 0
M  V30 16 C 0.3026 0.6394 -2.443 0 CFG=2
M  V30 17 C -2.1777 0.3892 -2.1585 0
M  V30 18 O 0.7409 1.8417 -1.8275 0
M  V30 19 C -1.125 0.8922 -2.8288 0
M  V30 20 C -3.5739 0.6676 -2.5665 0
M  V30 21 P 2.3052 2.1755 -1.8895 0
M  V30 22 O -4.5651 0.3067 -1.9572 0
M  V30 23 O -3.6728 1.3623 -3.71 0
M  V30 24 O 3.0535 1.7679 -3.1097 0
M  V30 25 O 2.8715 1.605 -0.5139 0
M  V30 26 O 2.3427 3.7465 -1.6004 0
M  V30 27 H 0.502 1.3792 3.1687 0
M  V30 28 H 3.8543 0.1198 3.5815 0
M  V30 29 H 0.749 -3.5057 1.9422 0
M  V30 30 H -0.9908 -3.4504 2.2232 0
M  V30 31 H 0.1281 -2.8965 3.4777 0
M  V30 32 H -0.4043 0.3842 0.2545 0
M  V30 33 H -2.9646 -0.5814 3.0773 0
M  V30 34 H 0.3004 -1.4997 -2.062 0
M  V30 35 H -2.6918 -0.114 -0.1363 0
M  V30 36 H -2.3503 -1.4845 -1.171 0
M  V30 37 H 1.727 -1.3332 -0.248 0
M  V30 38 H 0.8887 0.4545 -3.35 0
M  V30 39 H -1.2706 1.5391 -3.6916 0
M  V30 40 H -4.6377 1.4652 -3.8431 0
M  V30 41 H 2.778 0.6248 -0.5175 0
M  V30 42 H 3.2603 4.0685 -1.6095 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 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 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 17 19
M  V30 27 1 4 27
M  V30 28 1 5 28
M  V30 29 1 9 29
M  V30 30 1 9 30
M  V30 31 1 9 31
M  V30 32 1 10 32
M  V30 33 1 12 33
M  V30 34 1 13 34
M  V30 35 1 14 35
M  V30 36 1 14 36
M  V30 37 1 15 37
M  V30 38 1 16 38
M  V30 39 1 19 39
M  V30 40 1 23 40
M  V30 41 1 25 41
M  V30 42 1 26 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
5289376

>  <DATABASE_ID>
DB03116

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

$$$$
DB03361
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 -0.823 0.1645 -0.9054 0
M  V30 2 C 0.574 1.2274 -0.9339 0
M  V30 3 C 0.0631 -1.1309 0.076 0 CFG=2
M  V30 4 C 1.6549 0.6662 -0.3528 0
M  V30 5 C 0.4776 2.5626 -1.6191 0
M  V30 6 N 1.4368 -0.6087 0.1835 0
M  V30 7 N 0.0584 -2.3458 -0.6755 0
M  V30 8 C -0.5572 -1.3241 1.5144 0 CFG=1
M  V30 9 C 3.0044 1.3129 -0.2431 0
M  V30 10 C 0.1602 3.7007 -0.6502 0
M  V30 11 C 2.4443 -1.543 0.6675 0
M  V30 12 C 1.0905 -3.237 -0.5778 0
M  V30 13 O -0.3342 -0.1894 2.3771 0
M  V30 14 C -2.0512 -1.6342 1.5319 0
M  V30 15 O -1.1681 3.5746 -0.1678 0
M  V30 16 C 2.2637 -2.8925 0.0576 0
M  V30 17 N 0.8963 -4.4461 -1.1251 0
M  V30 18 P -1.7425 4.7896 0.7048 0 CFG=2
M  V30 19 C 3.2291 -3.8726 0.1174 0
M  V30 20 C 1.8997 -5.3369 -1.0192 0
M  V30 21 O -0.7723 5.3847 1.6732 0
M  V30 22 O -3.1104 4.2772 1.3343 0
M  V30 23 O -2.2193 5.8164 -0.4339 0
M  V30 24 N 3.0763 -5.0978 -0.4131 0
M  V30 25 C 1.7068 -6.6761 -1.6582 0
M  V30 26 P -4.2051 3.5537 0.4539 0
M  V30 27 O -4.3427 4.0948 -0.931 0
M  V30 28 O -5.5484 3.6515 1.309 0
M  V30 29 O -3.8738 1.9999 0.5287 0
M  V30 30 H 1.4214 2.7815 -2.1321 0
M  V30 31 H -0.2892 2.5225 -2.4031 0
M  V30 32 H -0.7723 -2.6333 -1.164 0
M  V30 33 H -0.0455 -2.1623 2.0034 0
M  V30 34 H 3.3537 1.2895 0.7947 0
M  V30 35 H 3.7312 0.7864 -0.8698 0
M  V30 36 H 2.9982 2.3617 -0.5521 0
M  V30 37 H 0.2556 4.6576 -1.1753 0
M  V30 38 H 0.8533 3.7028 0.198 0
M  V30 39 H 2.3728 -1.6221 1.7587 0
M  V30 40 H 3.4532 -1.1868 0.4324 0
M  V30 41 H 0.4091 0.3061 1.9809 0
M  V30 42 H -2.3714 -1.8656 2.5544 0
M  V30 43 H -2.2951 -2.4903 0.8965 0
M  V30 44 H -2.649 -0.7725 1.2187 0
M  V30 45 H 4.1851 -3.7015 0.6042 0
M  V30 46 H -2.8429 5.4059 -1.073 0
M  V30 47 H 0.6506 -6.9621 -1.6418 0
M  V30 48 H 2.0469 -6.6406 -2.6972 0
M  V30 49 H 2.2774 -7.4431 -1.1258 0
M  V30 50 H -5.995 4.5116 1.2098 0
M  V30 51 H -4.3498 1.4803 -0.1425 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 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 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 4 6
M  V30 30 2 12 16
M  V30 31 1 20 24
M  V30 32 1 5 30
M  V30 33 1 5 31
M  V30 34 1 7 32
M  V30 35 1 8 33
M  V30 36 1 9 34
M  V30 37 1 9 35
M  V30 38 1 9 36
M  V30 39 1 10 37
M  V30 40 1 10 38
M  V30 41 1 11 39
M  V30 42 1 11 40
M  V30 43 1 13 41
M  V30 44 1 14 42
M  V30 45 1 14 43
M  V30 46 1 14 44
M  V30 47 1 19 45
M  V30 48 1 23 46
M  V30 49 1 25 47
M  V30 50 1 25 48
M  V30 51 1 25 49
M  V30 52 1 28 50
M  V30 53 1 29 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 3 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447750

>  <DATABASE_ID>
DB03361

>  <SMILES>
[H][C@@](C)(O)[C@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S2

$$$$
DB02902
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 4.0071 -2.4195 -3.7563 0
M  V30 2 O 5.2482 -2.4808 -4.5006 0
M  V30 3 O 2.9337 -3.3361 -4.0503 0
M  V30 4 O 3.5302 -0.8942 -3.7788 0
M  V30 5 O 4.4674 -2.6431 -2.2292 0
M  V30 6 P 2.0359 -0.7072 -3.2937 0 CFG=2
M  V30 7 O 1.6964 0.7177 -2.9749 0
M  V30 8 O 1.6811 -1.7273 -2.1147 0
M  V30 9 O 1.1198 -1.1617 -4.528 0
M  V30 10 C 0.4092 -1.6291 -1.4905 0
M  V30 11 C 0.6089 -1.3205 -0.0098 0 CFG=1
M  V30 12 O 1.2275 -0.0273 0.1617 0
M  V30 13 C -0.697 -1.2425 0.7631 0 CFG=1
M  V30 14 C 0.7087 0.5596 1.3871 0 CFG=2
M  V30 15 O -1.2054 -2.5198 1.1015 0
M  V30 16 C -0.2599 -0.469 1.9941 0 CFG=2
M  V30 17 N 0.0836 1.8328 1.0738 0
M  V30 18 P -2.7495 -2.7866 0.7759 0
M  V30 19 O 0.4422 -1.3423 2.8964 0
M  V30 20 C -0.4598 2.6842 1.9986 0
M  V30 21 C -0.0567 2.4222 -0.1546 0
M  V30 22 O -3.7255 -1.917 1.4811 0
M  V30 23 O -2.923 -4.3428 1.0607 0
M  V30 24 O -2.8235 -2.7222 -0.8149 0
M  V30 25 N -0.5221 2.5168 3.3291 0
M  V30 26 C -0.9472 3.7516 1.2635 0
M  V30 27 N -0.7018 3.5692 -0.0816 0
M  V30 28 C -1.1401 3.5633 3.9146 0
M  V30 29 C -1.5764 4.7797 1.9855 0
M  V30 30 N -1.6632 4.6633 3.3308 0
M  V30 31 N -2.1081 5.9 1.3896 0
M  V30 32 H 5.4429 -2.551 -2.2039 0
M  V30 33 H 0.6379 -0.3948 -4.8916 0
M  V30 34 H -0.1938 -0.852 -1.9727 0
M  V30 35 H -0.0991 -2.589 -1.6204 0
M  V30 36 H 1.2896 -2.067 0.4195 0
M  V30 37 H -1.4338 -0.6489 0.2057 0
M  V30 38 H 1.5615 0.7703 2.0421 0
M  V30 39 H -1.1035 -0.0486 2.5477 0
M  V30 40 H -0.092 -2.1551 2.9707 0
M  V30 41 H 0.3274 1.9804 -1.0665 0
M  V30 42 H -3.0796 -4.5273 2.0047 0
M  V30 43 H -3.7311 -2.8869 -1.1312 0
M  V30 44 H -1.2315 3.5164 4.9963 0
M  V30 45 H -2.0343 6.0043 0.3879 0
M  V30 46 H -2.5319 6.5991 1.9773 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 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 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 14 16
M  V30 32 1 26 27
M  V30 33 1 29 30
M  V30 34 1 5 32
M  V30 35 1 9 33
M  V30 36 1 10 34
M  V30 37 1 10 35
M  V30 38 1 11 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 16 39
M  V30 42 1 19 40
M  V30 43 1 21 41
M  V30 44 1 23 42
M  V30 45 1 24 43
M  V30 46 1 28 44
M  V30 47 1 31 45
M  V30 48 1 31 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 11 13 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
10214

>  <DATABASE_ID>
DB02902

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

$$$$
DB03103
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 P -1.3121 2.7077 -2.5434 0 CFG=2
M  V30 2 O -0.3503 3.143 -1.4825 0
M  V30 3 O -2.7938 3.2489 -2.4085 0
M  V30 4 O -1.4507 1.126 -2.7392 0
M  V30 5 O -0.8969 3.1744 -4.0178 0
M  V30 6 P -3.7982 2.8115 -1.2638 0
M  V30 7 C -0.4989 0.2599 -2.1385 0
M  V30 8 O -4.1193 1.3617 -1.1583 0
M  V30 9 O -5.1018 3.6965 -1.5337 0
M  V30 10 O -3.2569 3.4561 0.0882 0
M  V30 11 C -0.953 -0.1947 -0.7489 0 CFG=1
M  V30 12 O -0.3879 -1.4822 -0.4332 0
M  V30 13 C -0.4969 0.6949 0.4045 0 CFG=1
M  V30 14 C -0.3176 -1.5869 1.0063 0 CFG=2
M  V30 15 O -1.2286 1.9048 0.5438 0
M  V30 16 C -0.7233 -0.2287 1.5772 0
M  V30 17 N 1.0205 -1.9994 1.4275 0
M  V30 18 C 1.1287 -2.544 2.7016 0
M  V30 19 C 2.1284 -1.8348 0.618 0
M  V30 20 O 0.1806 -2.6825 3.4716 0
M  V30 21 N 2.3876 -2.92 3.083 0
M  V30 22 C 3.3601 -2.196 0.9984 0
M  V30 23 C 3.5267 -2.7928 2.3435 0
M  V30 24 C 4.583 -2.0429 0.1555 0
M  V30 25 O 4.6219 -3.1453 2.7666 0
M  V30 26 H -1.5369 2.8796 -4.69 0
M  V30 27 H -0.4093 -0.6124 -2.7952 0
M  V30 28 H 0.4932 0.7243 -2.115 0
M  V30 29 H -5.8464 3.3936 -0.9838 0
M  V30 30 H -2.6339 2.8463 0.5523 0
M  V30 31 H -2.0453 -0.2959 -0.743 0
M  V30 32 H 0.5734 0.9266 0.3301 0
M  V30 33 H -1.0337 -2.3557 1.3205 0
M  V30 34 H -0.649 2.5901 0.1205 0
M  V30 35 H -1.7864 -0.2327 1.8506 0
M  V30 36 H -0.1685 0.0744 2.4708 0
M  V30 37 H 1.9639 -1.4004 -0.3632 0
M  V30 38 H 2.4817 -3.3205 4.003 0
M  V30 39 H 5.0475 -3.0172 -0.0279 0
M  V30 40 H 5.3135 -1.3963 0.6527 0
M  V30 41 H 4.3523 -1.5963 -0.8174 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 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 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 14 16
M  V30 26 1 22 23
M  V30 27 1 5 26
M  V30 28 1 7 27
M  V30 29 1 7 28
M  V30 30 1 9 29
M  V30 31 1 10 30
M  V30 32 1 11 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 15 34
M  V30 36 1 16 35
M  V30 37 1 16 36
M  V30 38 1 19 37
M  V30 39 1 21 38
M  V30 40 1 24 39
M  V30 41 1 24 40
M  V30 42 1 24 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 11 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
164628

>  <DATABASE_ID>
DB03103

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

$$$$
DB02569
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -0.2465 1.727 2.4679 0 CFG=2
M  V30 2 O 0.3013 1.2378 3.7657 0
M  V30 3 O -0.6749 3.2528 2.3971 0
M  V30 4 O -1.5624 0.9601 1.9586 0
M  V30 5 O 0.7608 1.5681 1.2295 0
M  V30 6 P 0.3068 4.464 2.6442 0
M  V30 7 C -1.484 -0.4573 1.8757 0
M  V30 8 O -0.1615 5.8122 2.2214 0
M  V30 9 O 1.6778 4.0412 1.9278 0
M  V30 10 O 0.7073 4.4077 4.1833 0
M  V30 11 C -2.401 -0.9576 0.7573 0 CFG=1
M  V30 12 O -1.9058 -0.494 -0.5218 0
M  V30 13 C -2.4269 -2.442 0.6522 0
M  V30 14 C -1.8439 -1.6107 -1.4291 0 CFG=2
M  V30 15 C -2.0998 -2.81 -0.5853 0
M  V30 16 N -0.538 -1.7028 -2.0666 0
M  V30 17 C -0.4759 -2.397 -3.266 0
M  V30 18 C 0.5907 -1.1374 -1.5018 0
M  V30 19 O -1.4408 -2.9355 -3.8056 0
M  V30 20 N 0.762 -2.4721 -3.8465 0
M  V30 21 C 1.8007 -1.2174 -2.0685 0
M  V30 22 C 1.9194 -1.9451 -3.3519 0
M  V30 23 C 3.0404 -0.6156 -1.4947 0
M  V30 24 O 2.9922 -2.0682 -3.9328 0
M  V30 25 H 1.5577 2.1223 1.3757 0
M  V30 26 H -0.4482 -0.7604 1.6853 0
M  V30 27 H -1.7917 -0.8686 2.8431 0
M  V30 28 H 2.2307 4.8396 1.8034 0
M  V30 29 H 0.0763 4.8924 4.7482 0
M  V30 30 H -3.4122 -0.5542 0.8815 0
M  V30 31 H -2.697 -3.1118 1.4555 0
M  V30 32 H -2.6303 -1.4895 -2.1829 0
M  V30 33 H -2.066 -3.8241 -0.9552 0
M  V30 34 H 0.4587 -0.6039 -0.5651 0
M  V30 35 H 0.8231 -2.9719 -4.7191 0
M  V30 36 H 3.4693 0.1149 -2.1882 0
M  V30 37 H 3.7883 -1.391 -1.2986 0
M  V30 38 H 2.8418 -0.0992 -0.5493 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 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 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 14 15
M  V30 25 1 21 22
M  V30 26 1 5 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 18 34
M  V30 36 1 20 35
M  V30 37 1 23 36
M  V30 38 1 23 37
M  V30 39 1 23 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 1 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
461279

>  <DATABASE_ID>
DB02569

>  <SMILES>
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

$$$$
DB02930
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 -1.4234 -7.8052 2.7645 0
M  V30 2 P -0.0068 -6.5757 2.3862 0
M  V30 3 O 0.2845 -5.3288 3.319 0
M  V30 4 O 0.0472 -5.9758 0.9036 0
M  V30 5 O 1.4328 -7.2898 2.405 0
M  V30 6 P -0.552 -3.9908 3.4405 0 CFG=1
M  V30 7 O -0.0181 -2.9859 4.414 0
M  V30 8 O -0.7689 -3.3985 1.9869 0
M  V30 9 O -2.0128 -4.4762 3.8735 0
M  V30 10 P 0.3725 -2.5012 1.3386 0 CFG=1
M  V30 11 O 1.7562 -3.0559 1.3601 0
M  V30 12 O -0.1947 -2.1371 -0.1178 0
M  V30 13 O 0.238 -1.1133 2.1302 0
M  V30 14 C 0.6011 -1.2807 -0.9236 0
M  V30 15 C -0.307 -0.3544 -1.7274 0 CFG=1
M  V30 16 O -1.0153 0.5332 -0.8368 0
M  V30 17 C 0.4752 0.544 -2.6783 0 CFG=1
M  V30 18 C -1.1023 1.8395 -1.4629 0 CFG=2
M  V30 19 O 0.7756 -0.0656 -3.9288 0
M  V30 20 C -0.4966 1.6976 -2.8646 0 CFG=2
M  V30 21 N -0.4125 2.8011 -0.6196 0
M  V30 22 O -1.5023 1.3135 -3.8192 0
M  V30 23 C -0.3233 4.1445 -0.8674 0
M  V30 24 C 0.2315 2.5622 0.5667 0
M  V30 25 N -0.8321 4.8214 -1.9087 0
M  V30 26 C 0.4198 4.6564 0.1832 0
M  V30 27 N 0.7723 3.6552 1.0653 0
M  V30 28 C -0.5342 6.1338 -1.8194 0
M  V30 29 C 0.6717 6.0386 0.1627 0
M  V30 30 N 0.1782 6.769 -0.8637 0
M  V30 31 N 1.3963 6.6855 1.137 0
M  V30 32 H 0.0812 -6.6796 0.2288 0
M  V30 33 H 1.5461 -7.8754 3.1775 0
M  V30 34 H -2.4387 -3.8434 4.4827 0
M  V30 35 H 0.607 -1.1756 3.0365 0
M  V30 36 H 1.2738 -0.691 -0.2906 0
M  V30 37 H 1.2053 -1.9066 -1.5874 0
M  V30 38 H -1.0571 -0.952 -2.2604 0
M  V30 39 H 1.4015 0.9092 -2.2185 0
M  V30 40 H -2.1584 2.1299 -1.4877 0
M  V30 41 H 1.4572 -0.7458 -3.7822 0
M  V30 42 H -0.0114 2.5947 -3.2579 0
M  V30 43 H -1.0131 0.8609 -4.5373 0
M  V30 44 H 0.2756 1.58 1.0231 0
M  V30 45 H -0.9139 6.7626 -2.62 0
M  V30 46 H 1.7547 6.1542 1.9173 0
M  V30 47 H 1.5196 7.6818 1.0585 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 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 4 32
M  V30 35 1 5 33
M  V30 36 1 9 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 6 10 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
440317

>  <DATABASE_ID>
DB02930

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

$$$$
DB02965
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.2743 -1.2083 0.4831 0
M  V30 2 O -4.9688 -1.1176 -0.7796 0
M  V30 3 O -4.8472 -0.6638 1.69 0
M  V30 4 O -3.9252 -2.7548 0.7433 0
M  V30 5 N -2.8036 -0.4889 0.2989 0
M  V30 6 P -2.0612 -1.0448 -1.092 0 CFG=2
M  V30 7 O -2.2624 -2.509 -1.3199 0
M  V30 8 N -0.5055 -0.5922 -0.9478 0
M  V30 9 N -2.5777 -0.0883 -2.294 0
M  V30 10 C 0.3031 -1.2262 0.0857 0
M  V30 11 C 1.7184 -0.6423 0.1327 0
M  V30 12 C 1.7382 0.8412 0.5245 0
M  V30 13 C 3.1497 1.4454 0.5362 0 CFG=2
M  V30 14 N 3.9831 0.9228 1.6366 0
M  V30 15 C 3.0334 2.9684 0.6662 0
M  V30 16 O 3.0253 3.6136 1.7041 0
M  V30 17 O 2.8836 3.5869 -0.5231 0
M  V30 18 H -3.508 -3.1329 -0.0687 0
M  V30 19 H -2.8625 0.5168 0.3884 0
M  V30 20 H -0.0161 -0.67 -1.8318 0
M  V30 21 H -3.5879 -0.1729 -2.409 0
M  V30 22 H -2.2042 -0.3675 -3.1942 0
M  V30 23 H 0.3688 -2.3016 -0.1135 0
M  V30 24 H -0.1721 -1.1025 1.0651 0
M  V30 25 H 2.2049 -0.7733 -0.8419 0
M  V30 26 H 2.2978 -1.2274 0.8554 0
M  V30 27 H 1.1179 1.4106 -0.1793 0
M  V30 28 H 1.2688 0.9681 1.5092 0
M  V30 29 H 3.6691 1.2263 -0.4035 0
M  V30 30 H 3.652 1.3269 2.5163 0
M  V30 31 H 3.8834 -0.0845 1.7215 0
M  V30 32 H 2.8338 4.5364 -0.2839 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 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 2 15 16
M  V30 16 1 15 17
M  V30 17 1 4 18
M  V30 18 1 5 19
M  V30 19 1 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 24 1 11 25
M  V30 25 1 11 26
M  V30 26 1 12 27
M  V30 27 1 12 28
M  V30 28 1 13 29
M  V30 29 1 14 30
M  V30 30 1 14 31
M  V30 31 1 17 32
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>
9543429

>  <DATABASE_ID>
DB02965

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

$$$$
DB02836
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 P 1.092 -4.2049 -2.0167 0 CFG=1
M  V30 2 O 1.2954 -4.3939 -3.4762 0
M  V30 3 O 1.9073 -3.0094 -1.3067 0
M  V30 4 O -0.3953 -3.8211 -1.5328 0
M  V30 5 O 1.4357 -5.4732 -1.1107 0
M  V30 6 C 0.9954 -2.1756 -0.5902 0 CFG=2
M  V30 7 C -0.2944 -2.9592 -0.39 0 CFG=1
M  V30 8 C 0.559 -0.9646 -1.4279 0 CFG=1
M  V30 9 C -1.3739 -1.8947 -0.4475 0 CFG=2
M  V30 10 O -0.8905 -0.9305 -1.41 0
M  V30 11 N 1.0314 0.3396 -0.9914 0
M  V30 12 C -1.6544 -1.2078 0.9008 0
M  V30 13 C 0.5071 1.5496 -1.332 0
M  V30 14 C 2.0774 0.6202 -0.1425 0
M  V30 15 O -0.4417 -0.8748 1.565 0
M  V30 16 N -0.5088 1.8565 -2.1505 0
M  V30 17 C 1.1548 2.4974 -0.5914 0
M  V30 18 N 2.1122 1.8979 0.2053 0
M  V30 19 P -0.4564 -0.8038 3.1727 0 CFG=2
M  V30 20 C -0.8484 3.184 -2.2428 0
M  V30 21 C 0.6957 3.8907 -0.6417 0
M  V30 22 O -1.2093 -1.9142 3.8294 0
M  V30 23 O -0.9134 0.6642 3.5645 0
M  V30 24 O 1.1102 -0.8024 3.5131 0
M  V30 25 N -0.3012 4.1635 -1.5803 0
M  V30 26 N -1.8304 3.4362 -3.1327 0
M  V30 27 O 1.1445 4.735 0.1278 0
M  V30 28 P -0.3996 1.959 2.8127 0
M  V30 29 O -1.0576 2.2376 1.5085 0
M  V30 30 O 1.1837 1.7365 2.7274 0
M  V30 31 O -0.5258 3.1561 3.8558 0
M  V30 32 H 1.1308 -6.2996 -1.5291 0
M  V30 33 H 1.4493 -1.9167 0.3683 0
M  V30 34 H -0.3113 -3.5794 0.5107 0
M  V30 35 H 0.8764 -1.06 -2.4732 0
M  V30 36 H -2.3136 -2.2888 -0.8492 0
M  V30 37 H -2.246 -1.8853 1.5243 0
M  V30 38 H -2.2203 -0.2838 0.7476 0
M  V30 39 H 2.7619 -0.1343 0.2268 0
M  V30 40 H -1.0871 1.1545 -2.5961 0
M  V30 41 H 1.5385 0.0501 3.2707 0
M  V30 42 H -2.2599 2.7342 -3.7125 0
M  V30 43 H -2.1219 4.3992 -3.2464 0
M  V30 44 H 1.5768 2.1657 1.9236 0
M  V30 45 H -0.486 4.0269 3.4163 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 6 7
M  V30 32 1 9 10
M  V30 33 1 17 18
M  V30 34 1 21 25
M  V30 35 1 5 32
M  V30 36 1 6 33
M  V30 37 1 7 34
M  V30 38 1 8 35
M  V30 39 1 9 36
M  V30 40 1 12 37
M  V30 41 1 12 38
M  V30 42 1 14 39
M  V30 43 1 16 40
M  V30 44 1 24 41
M  V30 45 1 26 42
M  V30 46 1 26 43
M  V30 47 1 30 44
M  V30 48 1 31 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 6 7 8 9 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
444825

>  <DATABASE_ID>
DB02836

>  <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]2([H])O[P@](O)(=O)O[C@@]12[H]

$$$$
DB03222
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.4962 1.2467 -2.9108 0 CFG=1
M  V30 2 O -0.315 0.8754 -2.0811 0
M  V30 3 O -2.7696 1.7556 -2.1078 0
M  V30 4 O -1.2692 2.3112 -4.0676 0
M  V30 5 O -2.0907 -0.0123 -3.7107 0
M  V30 6 P -2.6923 2.923 -1.0382 0 CFG=2
M  V30 7 P -0.1003 2.117 -5.1172 0
M  V30 8 O -1.7946 4.0707 -1.3532 0
M  V30 9 O -2.4441 2.2142 0.3785 0
M  V30 10 O -4.2369 3.329 -0.8862 0
M  V30 11 O 0.0863 0.7288 -5.6255 0
M  V30 12 O 1.1935 2.7592 -4.4493 0
M  V30 13 O -0.4292 3.1718 -6.2691 0
M  V30 14 C -1.1248 2.2572 0.9082 0
M  V30 15 C -1.0165 1.2724 2.0661 0 CFG=1
M  V30 16 O -1.1575 -0.0844 1.5975 0
M  V30 17 C 0.3363 1.3117 2.762 0 CFG=1
M  V30 18 C -0.3757 -0.9325 2.4697 0 CFG=2
M  V30 19 O 0.4589 2.3694 3.6935 0
M  V30 20 C 0.3359 -0.0259 3.4658 0
M  V30 21 N 0.5327 -1.7391 1.6758 0
M  V30 22 C 1.1649 -2.8657 2.1304 0
M  V30 23 C 0.9259 -1.5424 0.3798 0
M  V30 24 N 1.0701 -3.4246 3.3483 0
M  V30 25 C 1.9341 -3.2997 1.0639 0
M  V30 26 N 1.7797 -2.4626 -0.0224 0
M  V30 27 C 1.8454 -4.5258 3.4286 0
M  V30 28 C 2.7011 -4.4584 1.2709 0
M  V30 29 N 2.6406 -5.0651 2.479 0
M  V30 30 N 3.5125 -5.0051 0.3036 0
M  V30 31 H -1.3778 -0.5561 -4.1065 0
M  V30 32 H -4.7748 2.5751 -0.5865 0
M  V30 33 H 1.9956 2.6114 -4.9811 0
M  V30 34 H -1.0742 2.8277 -6.9132 0
M  V30 35 H -0.4089 2.0028 0.1239 0
M  V30 36 H -0.9261 3.2774 1.2522 0
M  V30 37 H -1.8336 1.4598 2.7754 0
M  V30 38 H 1.1651 1.3549 2.0451 0
M  V30 39 H -1.0618 -1.6232 2.973 0
M  V30 40 H 0.6781 3.1845 3.208 0
M  V30 41 H -0.2449 0.0402 4.3951 0
M  V30 42 H 1.3414 -0.3545 3.7478 0
M  V30 43 H 0.5632 -0.7202 -0.2243 0
M  V30 44 H 1.8303 -5.0483 4.381 0
M  V30 45 H 3.5627 -4.5607 -0.6016 0
M  V30 46 H 4.0298 -5.8389 0.5282 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 18 20
M  V30 31 1 25 26
M  V30 32 1 28 29
M  V30 33 1 5 31
M  V30 34 1 10 32
M  V30 35 1 12 33
M  V30 36 1 13 34
M  V30 37 1 14 35
M  V30 38 1 14 36
M  V30 39 1 15 37
M  V30 40 1 17 38
M  V30 41 1 18 39
M  V30 42 1 19 40
M  V30 43 1 20 41
M  V30 44 1 20 42
M  V30 45 1 23 43
M  V30 46 1 27 44
M  V30 47 1 30 45
M  V30 48 1 30 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
15993

>  <DATABASE_ID>
DB03222

>  <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

$$$$
DB02716
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 P 2.06 5.2801 1.7302 0 CFG=1
M  V30 2 O 1.0522 6.1641 1.0742 0
M  V30 3 O 1.5666 3.8032 2.0259 0
M  V30 4 O 3.4815 5.2154 1.041 0
M  V30 5 O 2.3964 5.854 3.1917 0
M  V30 6 P 1.1657 2.7935 0.8742 0 CFG=2
M  V30 7 P 4.6455 4.1804 1.2723 0
M  V30 8 O 1.3566 3.2171 -0.5401 0
M  V30 9 O -0.3164 2.3094 1.2668 0
M  V30 10 O 2.0226 1.4853 1.2459 0
M  V30 11 O 6.0051 4.5794 0.8221 0
M  V30 12 O 4.1653 2.8412 0.5204 0
M  V30 13 O 4.5943 3.7188 2.7928 0
M  V30 14 C -0.9204 1.3547 0.4182 0
M  V30 15 C -1.6863 0.3271 1.2529 0 CFG=1
M  V30 16 O -2.2351 -0.6683 0.3495 0
M  V30 17 C -0.8007 -0.4175 2.2592 0 CFG=1
M  V30 18 C -1.6226 -1.9288 0.6678 0 CFG=2
M  V30 19 O -1.5835 -0.9382 3.3457 0
M  V30 20 C -0.3417 -1.6082 1.4455 0 CFG=2
M  V30 21 N -1.3599 -2.68 -0.5562 0 CHG=1
M  V30 22 O 0.0984 -2.7082 2.2399 0
M  V30 23 C -1.8323 -2.4399 -1.8269 0
M  V30 24 C -0.6224 -3.8084 -0.5733 0
M  V30 25 N -2.6398 -1.4328 -2.2513 0
M  V30 26 C -1.338 -3.4196 -2.6418 0
M  V30 27 N -0.5769 -4.2631 -1.8347 0
M  V30 28 C -2.9308 -1.4569 -3.5866 0
M  V30 29 C -1.671 -3.4063 -4.047 0
M  V30 30 C 0.1285 -5.4502 -2.2983 0
M  V30 31 N -2.4994 -2.3473 -4.4338 0
M  V30 32 N -3.7273 -0.4545 -4.0021 0
M  V30 33 O -1.2797 -4.2359 -4.862 0
M  V30 34 H 1.8831 6.6711 3.3526 0
M  V30 35 H 2.9746 1.6823 1.065 0
M  V30 36 H 4.6609 2.7941 -0.3282 0
M  V30 37 H 5.1827 4.2551 3.3608 0
M  V30 38 H -1.6086 1.8719 -0.2595 0
M  V30 39 H -0.1789 0.8561 -0.2174 0
M  V30 40 H -2.5226 0.8151 1.7663 0
M  V30 41 H 0.0201 0.1602 2.6905 0
M  V30 42 H -2.3279 -2.5213 1.2639 0
M  V30 43 H -1.803 -0.1886 3.9353 0
M  V30 44 H 0.4665 -1.3267 0.7611 0
M  V30 45 H -0.2848 -2.5644 3.1343 0
M  V30 46 H -0.1427 -4.2743 0.2813 0
M  V30 47 H -3.0192 -0.7037 -1.6595 0
M  V30 48 H 0.6491 -5.9194 -1.4592 0
M  V30 49 H -0.5928 -6.1571 -2.7165 0
M  V30 50 H 0.8582 -5.1611 -3.0591 0
M  V30 51 H -3.975 -0.4218 -4.9869 0
M  V30 52 H -4.1237 0.2608 -3.4108 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 2 21 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 18 20
M  V30 34 1 26 27
M  V30 35 1 29 31
M  V30 36 1 5 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 24 46
M  V30 49 1 25 47
M  V30 50 1 30 48
M  V30 51 1 30 49
M  V30 52 1 30 50
M  V30 53 1 32 51
M  V30 54 1 32 52
M  V30 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>
444378

>  <DATABASE_ID>
DB02716

>  <SMILES>
C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

$$$$
DB03258
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -3.2379 2.0747 2.6562 0 CFG=1
M  V30 2 O -4.2809 3.1158 2.8788 0
M  V30 3 O -3.0015 1.6502 1.1446 0
M  V30 4 O -1.7941 2.3905 3.2314 0
M  V30 5 O -3.6066 0.6727 3.362 0
M  V30 6 P -2.2325 0.3288 0.7234 0 CFG=2
M  V30 7 P -1.5808 2.9719 4.687 0
M  V30 8 O -0.8994 0.0992 1.3536 0
M  V30 9 O -2.2511 0.3835 -0.8799 0
M  V30 10 O -3.3015 -0.8238 1.0413 0
M  V30 11 O -1.7309 4.4345 4.895 0
M  V30 12 O -0.1377 2.4277 5.0996 0
M  V30 13 O -2.5253 2.0732 5.6188 0
M  V30 14 C -1.7786 -0.7576 -1.5836 0
M  V30 15 C -1.0238 -0.2973 -2.8342 0 CFG=1
M  V30 16 O 0.239 0.2758 -2.4211 0
M  V30 17 C -0.6904 -1.4598 -3.7674 0 CFG=1
M  V30 18 C 1.3067 -0.5741 -2.8939 0 CFG=2
M  V30 19 O -0.5471 -1.0097 -5.1153 0
M  V30 20 C 0.6635 -1.9033 -3.2745 0
M  V30 21 N 2.3487 -0.7223 -1.8868 0
M  V30 22 C 3.5941 -1.1847 -2.3257 0
M  V30 23 C 2.1146 -0.4614 -0.5558 0
M  V30 24 O 3.791 -1.4471 -3.5108 0
M  V30 25 N 4.595 -1.3554 -1.3978 0
M  V30 26 C 3.0674 -0.6277 0.3586 0
M  V30 27 C 4.3682 -1.1015 -0.1474 0
M  V30 28 N 5.3995 -1.2918 0.7193 0
M  V30 29 H -3.8092 0.8395 4.3109 0
M  V30 30 H -3.4544 -0.8834 2.0082 0
M  V30 31 H 0.5735 2.991 4.7403 0
M  V30 32 H -2.4749 2.3994 6.5401 0
M  V30 33 H -1.1306 -1.3559 -0.9342 0
M  V30 34 H -2.6523 -1.3569 -1.8583 0
M  V30 35 H -1.5827 0.4945 -3.3451 0
M  V30 36 H -1.434 -2.2619 -3.7625 0
M  V30 37 H 1.7318 -0.087 -3.7807 0
M  V30 38 H -1.3989 -0.6405 -5.4076 0
M  V30 39 H 0.5508 -2.5461 -2.393 0
M  V30 40 H 1.2529 -2.4427 -4.0221 0
M  V30 41 H 1.1299 -0.1086 -0.2698 0
M  V30 42 H 2.9198 -0.4311 1.4098 0
M  V30 43 H 6.2785 -1.6142 0.334 0
M  V30 44 H 5.3341 -1.123 1.7116 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 18 20
M  V30 29 1 26 27
M  V30 30 1 5 29
M  V30 31 1 10 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 20 39
M  V30 41 1 20 40
M  V30 42 1 23 41
M  V30 43 1 26 42
M  V30 44 1 28 43
M  V30 45 1 28 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 1 6 15 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65091

>  <DATABASE_ID>
DB03258

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

$$$$
DB03358
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 P 3.9531 0.7403 1.8927 0 CFG=1
M  V30 2 O 3.8944 1.8227 2.9116 0
M  V30 3 O 3.5251 1.1096 0.4139 0
M  V30 4 O 5.3591 0.0145 1.7032 0
M  V30 5 O 2.9871 -0.4982 2.2617 0
M  V30 6 P 2.3713 2.1135 0.0024 0 CFG=2
M  V30 7 P 6.0798 -0.6301 2.9571 0
M  V30 8 O 2.4819 3.5285 0.4522 0
M  V30 9 O 0.999 1.3639 0.3216 0
M  V30 10 O 2.3925 1.9985 -1.6005 0
M  V30 11 O 5.1594 -1.3142 3.9112 0
M  V30 12 O 6.9695 0.5243 3.5921 0
M  V30 13 O 7.1828 -1.596 2.3302 0
M  V30 14 C 0.3868 1.5634 1.5838 0
M  V30 15 C -0.7301 0.5443 1.7962 0 CFG=1
M  V30 16 O -1.9121 0.9173 1.0648 0
M  V30 17 C -0.3911 -0.8683 1.3312 0 CFG=1
M  V30 18 C -2.653 -0.2935 0.8245 0 CFG=2
M  V30 19 O 0.4349 -1.5805 2.2537 0
M  V30 20 C -1.7711 -1.4907 1.2264 0 CFG=2
M  V30 21 N -3.1098 -0.3539 -0.529 0
M  V30 22 O -2.1579 -2.0081 2.5166 0
M  V30 23 C -2.3802 -0.2622 -1.7078 0
M  V30 24 C -4.5105 -0.3036 -0.8998 0
M  V30 25 N -1.0537 -0.1527 -1.8207 0
M  V30 26 C -3.2591 -0.2848 -2.7766 0
M  V30 27 N -4.5663 -0.4156 -2.3511 0
M  V30 28 C -0.5947 -0.0445 -3.0735 0
M  V30 29 C -2.6671 -0.1755 -3.9988 0
M  V30 30 C -5.7225 -0.0936 -3.1362 0
M  V30 31 N -1.3453 -0.0542 -4.1876 0
M  V30 32 N 0.7494 0.1166 -3.2416 0
M  V30 33 O -3.3824 -0.1704 -5.1544 0
M  V30 34 H 3.2094 -0.8279 3.1665 0
M  V30 35 H 1.8309 2.697 -1.9883 0
M  V30 36 H 7.3607 0.2726 4.4477 0
M  V30 37 H 6.8285 -2.4731 2.0967 0
M  V30 38 H 1.1393 1.4534 2.3687 0
M  V30 39 H -0.0121 2.5823 1.6176 0
M  V30 40 H -0.9955 0.5538 2.8616 0
M  V30 41 H 0.086 -0.8862 0.3478 0
M  V30 42 H -3.5226 -0.2541 1.4924 0
M  V30 43 H 1.3503 -1.2719 2.0813 0
M  V30 44 H -1.8093 -2.3311 0.5269 0
M  V30 45 H -1.3263 -2.3678 2.8911 0
M  V30 46 H -4.953 0.6461 -0.5739 0
M  V30 47 H -5.0664 -1.1261 -0.4357 0
M  V30 48 H -5.7397 0.9711 -3.3907 0
M  V30 49 H -6.6382 -0.3228 -2.581 0
M  V30 50 H -5.7499 -0.6787 -4.0607 0
M  V30 51 H 1.3227 0.2545 -2.4235 0
M  V30 52 H 1.1024 0.2264 -4.1747 0
M  V30 53 H -2.6591 -0.0988 -5.8011 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 1 24 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 28 32
M  V30 32 1 29 33
M  V30 33 1 18 20
M  V30 34 1 26 27
M  V30 35 1 29 31
M  V30 36 1 5 34
M  V30 37 1 10 35
M  V30 38 1 12 36
M  V30 39 1 13 37
M  V30 40 1 14 38
M  V30 41 1 14 39
M  V30 42 1 15 40
M  V30 43 1 17 41
M  V30 44 1 18 42
M  V30 45 1 19 43
M  V30 46 1 20 44
M  V30 47 1 22 45
M  V30 48 1 24 46
M  V30 49 1 24 47
M  V30 50 1 30 48
M  V30 51 1 30 49
M  V30 52 1 30 50
M  V30 53 1 32 51
M  V30 54 1 32 52
M  V30 55 1 33 53
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>
5288807

>  <DATABASE_ID>
DB03358

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

$$$$
DB02887
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 0.1663 3.5804 0.8318 0 CFG=1
M  V30 2 O 1.1854 3.4597 1.9171 0
M  V30 3 O -1.1261 2.6788 1.0883 0
M  V30 4 O -0.4353 5.0185 0.5396 0
M  V30 5 O 0.6608 3.0575 -0.5988 0
M  V30 6 P -0.845 1.1623 1.4954 0 CFG=2
M  V30 7 P 0.3763 6.3616 0.7232 0
M  V30 8 O 0.2257 0.5194 0.6734 0
M  V30 9 O -2.3025 0.4938 1.5104 0
M  V30 10 O -0.4814 1.2779 3.0515 0
M  V30 11 O 0.7156 6.7804 2.1101 0
M  V30 12 O -0.538 7.4505 -0.0101 0
M  V30 13 O 1.6215 6.2851 -0.2665 0
M  V30 14 C -2.3747 -0.9026 1.7761 0
M  V30 15 C -2.7748 -1.6444 0.4981 0 CFG=1
M  V30 16 O -1.7584 -1.4569 -0.513 0
M  V30 17 C -2.9049 -3.1197 0.6679 0
M  V30 18 C -1.3454 -2.7462 -0.9836 0 CFG=2
M  V30 19 C -2.0784 -3.7466 -0.1698 0
M  V30 20 N 0.1078 -2.8575 -0.9121 0
M  V30 21 C 0.7556 -2.9088 0.3174 0
M  V30 22 C 0.8261 -2.7966 -2.0959 0
M  V30 23 O 0.2119 -2.9608 1.4189 0
M  V30 24 N 2.1266 -2.9314 0.2629 0
M  V30 25 C 2.1635 -2.8182 -2.1407 0
M  V30 26 C 2.8981 -2.9009 -0.8597 0
M  V30 27 C 2.9694 -2.7495 -3.3957 0
M  V30 28 O 4.1227 -2.9418 -0.815 0
M  V30 29 H 1.0384 2.1523 -0.5487 0
M  V30 30 H 0.4172 1.6434 3.1907 0
M  V30 31 H -1.1955 7.827 0.6031 0
M  V30 32 H 2.2165 7.0473 -0.1493 0
M  V30 33 H -1.4181 -1.2547 2.1716 0
M  V30 34 H -3.1302 -1.052 2.5549 0
M  V30 35 H -3.7028 -1.2211 0.0969 0
M  V30 36 H -3.563 -3.5992 1.3773 0
M  V30 37 H -1.6764 -2.8367 -2.0255 0
M  V30 38 H -1.9557 -4.8148 -0.255 0
M  V30 39 H 0.2498 -2.7177 -3.0142 0
M  V30 40 H 2.6057 -2.9719 1.1478 0
M  V30 41 H 3.5904 -3.6449 -3.5025 0
M  V30 42 H 3.6229 -1.8711 -3.3853 0
M  V30 43 H 2.3326 -2.679 -4.2839 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 2 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 18 19
M  V30 29 1 25 26
M  V30 30 1 5 29
M  V30 31 1 10 30
M  V30 32 1 12 31
M  V30 33 1 13 32
M  V30 34 1 14 33
M  V30 35 1 14 34
M  V30 36 1 15 35
M  V30 37 1 17 36
M  V30 38 1 18 37
M  V30 39 1 19 38
M  V30 40 1 22 39
M  V30 41 1 24 40
M  V30 42 1 27 41
M  V30 43 1 27 42
M  V30 44 1 27 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 6 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
65355

>  <DATABASE_ID>
DB02887

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

$$$$
DB03075
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P -1.6325 -1.9764 -0.1717 0
M  V30 2 O -2.1165 -2.5376 1.1165 0
M  V30 3 O -0.0729 -1.808 -0.3831 0
M  V30 4 O -2.0831 -2.8637 -1.4225 0
M  V30 5 O -2.2662 -0.5614 -0.556 0
M  V30 6 P 0.7758 -0.6306 0.2786 0 CFG=1
M  V30 7 O 0.5888 -0.5699 1.7566 0
M  V30 8 O 2.2517 -1.158 -0.0675 0
M  V30 9 N 0.5527 0.6706 -0.6381 0
M  V30 10 P 1.1604 1.8948 0.1916 0
M  V30 11 O 2.4791 1.8512 0.8782 0
M  V30 12 O 1.1458 3.1255 -0.8331 0
M  V30 13 O 0.0057 2.4022 1.1704 0
M  V30 14 H -1.9745 -3.815 -1.2391 0
M  V30 15 H -3.229 -0.5635 -0.3946 0
M  V30 16 H 2.5394 -1.8397 0.5664 0
M  V30 17 H -0.4191 0.8336 -0.8576 0
M  V30 18 H 1.6837 3.8682 -0.5064 0
M  V30 19 H 0.3486 3.0037 1.8563 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 4 14
M  V30 14 1 5 15
M  V30 15 1 8 16
M  V30 16 1 9 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
447781

>  <DATABASE_ID>
DB03075

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

$$$$
DB03186
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 P 1.6574 1.9891 0.0 0 CFG=1
M  V30 2 O 2.6203 3.102 0.2493 0
M  V30 3 O 0.1802 2.2437 0.5186 0
M  V30 4 O 1.5275 1.5439 -1.5321 0
M  V30 5 O 2.0694 0.6167 0.7183 0
M  V30 6 P -1.0724 1.3644 0.1202 0 CFG=1
M  V30 7 C 2.7204 1.3797 -2.2875 0 CFG=2
M  V30 8 O -1.5585 1.4444 -1.2857 0
M  V30 9 O -0.6552 -0.1242 0.5771 0
M  V30 10 O -2.1672 1.7537 1.2214 0
M  V30 11 C 2.9134 2.5148 -3.2913 0 CFG=2
M  V30 12 C 2.5866 0.1468 -3.1558 0
M  V30 13 C -1.6802 -1.1165 0.5861 0
M  V30 14 O 3.3868 1.9406 -4.5214 0
M  V30 15 C 3.9234 3.5609 -2.8158 0
M  V30 16 C 3.2417 0.5249 -4.4746 0 CFG=1
M  V30 17 C -1.9269 -1.5436 2.0323 0 CFG=1
M  V30 18 O 4.1176 4.5362 -3.8313 0
M  V30 19 N 4.5392 -0.0822 -4.7761 0
M  V30 20 O -2.4135 -0.4332 2.8179 0
M  V30 21 C -2.976 -2.6368 2.162 0 CFG=1
M  V30 22 P 5.517 4.5429 -4.6029 0
M  V30 23 C 5.575 -0.0302 -3.8509 0
M  V30 24 C 4.7458 -0.5928 -6.0473 0
M  V30 25 C -3.2279 -0.9928 3.8795 0 CFG=2
M  V30 26 O -2.4453 -3.8686 1.7211 0
M  V30 27 C -3.3594 -2.5108 3.6364 0 CFG=2
M  V30 28 O 6.125 3.2463 -5.0122 0
M  V30 29 O 6.4728 5.381 -3.6336 0
M  V30 30 O 5.3146 5.5715 -5.8057 0
M  V30 31 O 5.4786 0.422 -2.7115 0
M  V30 32 N 6.7715 -0.5594 -4.2613 0
M  V30 33 C 5.9181 -1.0991 -6.434 0
M  V30 34 N -4.5087 -0.3175 3.9275 0
M  V30 35 P -3.0362 -5.2383 2.2978 0
M  V30 36 O -2.4544 -3.2544 4.4785 0
M  V30 37 C 7.0349 -1.1066 -5.4808 0
M  V30 38 C -5.3857 -0.4366 4.9718 0
M  V30 39 C -5.0777 0.5083 2.9997 0
M  V30 40 O -4.469 -5.2312 2.6952 0
M  V30 41 O -1.9971 -5.596 3.4524 0
M  V30 42 O -2.6429 -6.2945 1.1711 0
M  V30 43 O 8.1207 -1.5885 -5.7802 0
M  V30 44 N -5.224 -1.1651 6.0893 0
M  V30 45 C -6.474 0.3409 4.6164 0
M  V30 46 N -6.2698 0.9213 3.3806 0
M  V30 47 C -6.3057 -1.0403 6.8909 0
M  V30 48 C -7.5377 0.3891 5.5325 0
M  V30 49 N -7.4285 -0.3193 6.681 0
M  V30 50 N -8.6834 1.1185 5.3182 0
M  V30 51 H 1.4465 -0.1146 0.5459 0
M  V30 52 H 3.5727 1.2804 -1.6094 0
M  V30 53 H -1.9238 1.4495 2.1176 0
M  V30 54 H 1.9627 3.011 -3.5217 0
M  V30 55 H 3.0128 -0.7485 -2.6917 0
M  V30 56 H 1.5254 -0.0783 -3.3263 0
M  V30 57 H -2.5963 -0.7202 0.1342 0
M  V30 58 H -1.3335 -1.9605 -0.0176 0
M  V30 59 H 4.8821 3.0979 -2.5589 0
M  V30 60 H 3.5526 4.0812 -1.9298 0
M  V30 61 H 2.5447 0.2515 -5.2767 0
M  V30 62 H -0.9714 -1.8562 2.4746 0
M  V30 63 H -3.8497 -2.3897 1.5456 0
M  V30 64 H 3.9128 -0.5554 -6.7439 0
M  V30 65 H -2.7147 -0.7743 4.8235 0
M  V30 66 H -4.3621 -2.9014 3.8334 0
M  V30 67 H 6.865 4.8122 -2.9479 0
M  V30 68 H 6.091 5.5738 -6.3902 0
M  V30 69 H 7.529 -0.5304 -3.5986 0
M  V30 70 H 6.0984 -1.4945 -7.4241 0
M  V30 71 H -2.7436 -3.0821 5.4011 0
M  V30 72 H -4.5947 0.7822 2.069 0
M  V30 73 H -1.9976 -4.8727 4.1179 0
M  V30 74 H -2.9355 -7.1908 1.4132 0
M  V30 75 H -6.2715 -1.5911 7.8271 0
M  V30 76 H -8.7772 1.6525 4.466 0
M  V30 77 H -9.4023 1.1021 6.0236 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 22 30
M  V30 30 2 23 31
M  V30 31 1 23 32
M  V30 32 2 24 33
M  V30 33 1 25 34
M  V30 34 1 26 35
M  V30 35 1 27 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 1 35 42
M  V30 42 2 37 43
M  V30 43 2 38 44
M  V30 44 1 38 45
M  V30 45 2 39 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 2 47 49
M  V30 49 1 48 50
M  V30 50 1 14 16
M  V30 51 1 25 27
M  V30 52 1 33 37
M  V30 53 1 45 46
M  V30 54 1 48 49
M  V30 55 1 5 51
M  V30 56 1 7 52
M  V30 57 1 10 53
M  V30 58 1 11 54
M  V30 59 1 12 55
M  V30 60 1 12 56
M  V30 61 1 13 57
M  V30 62 1 13 58
M  V30 63 1 15 59
M  V30 64 1 15 60
M  V30 65 1 16 61
M  V30 66 1 17 62
M  V30 67 1 21 63
M  V30 68 1 24 64
M  V30 69 1 25 65
M  V30 70 1 27 66
M  V30 71 1 29 67
M  V30 72 1 30 68
M  V30 73 1 32 69
M  V30 74 1 33 70
M  V30 75 1 36 71
M  V30 76 1 39 72
M  V30 77 1 41 73
M  V30 78 1 42 74
M  V30 79 1 47 75
M  V30 80 1 50 76
M  V30 81 1 50 77
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 1 6 7 11 16 17 21 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
448108

>  <DATABASE_ID>
DB03186

>  <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(O)=O)N4C=CC(=O)N([H])C4=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

$$$$
DB02738
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.8725 -4.0571 1.6045 0 CFG=2
M  V30 2 O 3.6129 -4.183 2.8929 0
M  V30 3 O 3.1548 -2.7111 0.8095 0
M  V30 4 O 1.2888 -4.1116 1.679 0
M  V30 5 O 3.2372 -5.1854 0.5298 0
M  V30 6 P 4.6401 -2.1886 0.6208 0 CFG=1
M  V30 7 P 0.4589 -3.3838 2.8223 0 CFG=1
M  V30 8 O 5.6044 -3.2722 0.2585 0
M  V30 9 O 4.5524 -0.9842 -0.4043 0
M  V30 10 O 4.9885 -1.5115 2.0241 0
M  V30 11 O 0.1758 -4.2007 4.0342 0
M  V30 12 O 1.1626 -1.9798 3.0338 0
M  V30 13 O -0.8828 -2.9725 2.0301 0
M  V30 14 P 3.6815 0.3256 -0.2239 0 CFG=2
M  V30 15 P 0.6595 -0.8538 4.0245 0
M  V30 16 O 4.1881 1.3553 0.7257 0
M  V30 17 O 2.17 -0.1698 0.0026 0
M  V30 18 O 3.6245 0.9017 -1.7211 0
M  V30 19 O 1.1521 0.5211 3.741 0
M  V30 20 O 1.0145 -1.361 5.4879 0
M  V30 21 O -0.9364 -0.9479 3.993 0
M  V30 22 C 1.1699 0.8311 0.067 0
M  V30 23 C -0.2076 0.1964 0.2774 0 CFG=1
M  V30 24 O -1.2096 1.2384 0.2377 0
M  V30 25 C -0.5891 -0.8178 -0.7998 0 CFG=1
M  V30 26 C -2.0067 1.0521 -0.9609 0 CFG=2
M  V30 27 O -1.605 -1.7195 -0.3185 0
M  V30 28 C -1.2406 0.066 -1.8498 0 CFG=2
M  V30 29 N -2.2285 2.3392 -1.5875 0
M  V30 30 O -2.0637 -0.6997 -2.7223 0
M  V30 31 C -3.3342 2.6831 -2.3162 0
M  V30 32 C -1.3889 3.4215 -1.5785 0
M  V30 33 N -4.4202 1.935 -2.5682 0
M  V30 34 C -3.0903 3.978 -2.745 0
M  V30 35 N -1.8688 4.4268 -2.281 0
M  V30 36 C -5.2979 2.6087 -3.3386 0
M  V30 37 C -4.0843 4.5775 -3.5373 0
M  V30 38 N -5.1966 3.8644 -3.8275 0
M  V30 39 N -3.9803 5.8573 -4.0327 0
M  V30 40 H 4.2018 -5.3364 0.4515 0
M  V30 41 H 5.4532 -2.1262 2.6278 0
M  V30 42 H -1.5722 -2.7261 2.6875 0
M  V30 43 H 4.3625 1.5207 -1.8793 0
M  V30 44 H 1.8928 -1.0593 5.7884 0
M  V30 45 H -1.3261 -0.1525 4.4099 0
M  V30 46 H 1.3872 1.5176 0.8931 0
M  V30 47 H 1.1844 1.4265 -0.8522 0
M  V30 48 H -0.2496 -0.2673 1.2663 0
M  V30 49 H 0.2326 -1.4248 -1.1883 0
M  V30 50 H -2.9827 0.6584 -0.6525 0
M  V30 51 H -1.2087 -2.2767 0.3873 0
M  V30 52 H -0.4797 0.5778 -2.4501 0
M  V30 53 H -2.487 -1.3808 -2.1582 0
M  V30 54 H -0.4464 3.4271 -1.0465 0
M  V30 55 H -6.2065 2.0738 -3.6006 0
M  V30 56 H -3.1549 6.3993 -3.8225 0
M  V30 57 H -4.7357 6.2138 -4.5949 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 2 36 38
M  V30 38 1 37 39
M  V30 39 1 26 28
M  V30 40 1 34 35
M  V30 41 1 37 38
M  V30 42 1 5 40
M  V30 43 1 10 41
M  V30 44 1 13 42
M  V30 45 1 18 43
M  V30 46 1 20 44
M  V30 47 1 21 45
M  V30 48 1 22 46
M  V30 49 1 22 47
M  V30 50 1 23 48
M  V30 51 1 25 49
M  V30 52 1 26 50
M  V30 53 1 27 51
M  V30 54 1 28 52
M  V30 55 1 30 53
M  V30 56 1 32 54
M  V30 57 1 36 55
M  V30 58 1 39 56
M  V30 59 1 39 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 1 6 7 14 23 25 26 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
193491

>  <DATABASE_ID>
DB02738

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

$$$$
