5288711 -OEChem-11111917043D 41 44 0 0 0 0 0 0 0999 V2000 -4.1736 -0.5284 0.9192 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1514 0.1679 -1.9653 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -2.6285 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 -1.8394 1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 0.5880 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -1.2623 -0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.0776 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -0.0947 -0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 1.4222 0.1738 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 0.7386 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -0.2689 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 0.0825 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.5666 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 -0.6900 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -0.9481 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.1305 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 2.0799 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 0.7272 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -1.9221 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 0.4133 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -2.0509 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 0.2846 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 2.7526 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 2.0826 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 0.5470 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2582 1.2768 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6972 1.8449 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -1.9187 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 0.8521 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 2.6067 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.0043 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 0.2102 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -2.7927 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 1.3838 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -3.0169 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.1783 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 3.8081 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3607 2.6291 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -0.8083 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2331 1.4549 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1812 2.5788 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 25 1 0 0 0 0 8 39 1 0 0 0 0 9 25 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > DB08125 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOMPRXSVSIPRDT-PTNGSMBKSA-N/SDF?record_type=3d > O=C1NC2=CC=CC=C2\C1=C\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 > InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11- > BOMPRXSVSIPRDT-PTNGSMBKSA-N > C18H14N4O3S2 > 398.459 > 398.050731714 > 5 > 41 > 39.8510949875526 > 1 > 3 > 0 > 1 > 4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide > 2.90 > 2.3366886656666663 > -4.57 > 0 > 4 > -1 > 11.187347377252973 > 6.902149552749972 > 0.5911642642051497 > 100.19000000000001 > 105.4449 > 4 > 1 > 1.08e-02 g/l > biib021 > 0 $$$$