449241 -OEChem-02092011383D 47 49 0 0 0 0 0 0 0999 V2000 5.8465 -2.0343 -0.3294 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -0.6596 0.4995 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -0.5004 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -1.6093 1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 0.8700 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 3.5416 -0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.0502 1.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -1.0797 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 1.9816 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 -1.3999 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 2.4356 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.7254 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -1.0825 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -1.7250 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.4062 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -1.4044 -2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 4.0059 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -2.0383 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -1.7337 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 2.9126 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 2.4647 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 1.3848 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 1.0390 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 0.7342 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 0.0158 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.2888 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -0.6482 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 2.7974 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 1.6991 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 0.9812 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.5768 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 2.7376 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 -0.8351 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 4.3118 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.9726 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -1.1366 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -1.4045 -3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 4.4321 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 4.8188 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -2.3070 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -1.7399 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 2.4853 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 2.9048 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 1.5413 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 1.0004 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -0.2498 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -0.7971 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > DB07995 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZKZXNDJNWUTGDK-NSCUHMNNSA-N/SDF?record_type=3d > BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1 > InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+ > ZKZXNDJNWUTGDK-NSCUHMNNSA-N > C20H20BrN3O2S > 446.361 > 445.045960236 > 4 > 47 > 0.925108444454182 > 43.91187886325258 > 1 > 2 > 0 > 1 > N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide > 2.70 > 3.228462418916551 > -5.58 > 1 > 1 > 3 > 1 > 10.041068306389665 > 8.0958727028518 > 71.09 > 112.68430000000001 > 7 > 1 > 1.18e-03 g/l > 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$