91827106 -OEChem-08142315273D 61 65 0 1 0 0 0 0 0999 V2000 -7.0989 -0.0410 -0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 0.9050 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5043 0.6532 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9766 0.1157 -2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 -1.3626 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 1.8605 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 0.3240 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2973 -1.0679 0.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7313 -1.2357 -0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7077 -0.1533 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7008 0.5795 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7617 1.4778 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 1.1769 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -2.1786 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -0.6656 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -2.5550 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 1.7687 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -0.7677 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.8759 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -0.0832 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.9240 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -2.1071 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -0.4870 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 1.9613 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.6822 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2465 -0.0381 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 -0.5147 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 1.1436 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 0.1949 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 1.3661 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 0.2775 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -1.1377 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.1236 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 1.7329 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 2.3819 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 1.1520 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 2.0126 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.1126 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -2.3629 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -3.3232 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -2.9337 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 1.6169 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 2.7055 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -2.7170 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 0.1149 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.7169 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -1.0142 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 0.1617 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 1.0052 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 1.8865 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 -2.8054 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 -1.4060 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.3351 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 2.7719 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 2.2904 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 0.4555 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 -1.4275 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 1.5816 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0093 -0.1558 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 1.9568 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3197 0.2090 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 25 1 0 0 0 0 3 61 1 0 0 0 0 6 28 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DBMET00788 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LUQSJWRTYLGZJB-VJLLXTKPSA-N/SDF?record_type=3d > [H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O > InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1 > LUQSJWRTYLGZJB-VJLLXTKPSA-N > C24H31NO4S > 429.58 > 429.197379656 > 4 > 61 > 0.04150905926321646 > 47.87885862355081 > 1 > 1 > 0 > 1 > [(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid > 1.860979871548838 > 0 > -1 > 5 > -1 > -1.3632761031982892 > 4.8100355817593545 > 76.49000000000001 > 117.29419999999996 > 3 > 1 > abiraterone sulfate > 0 $$$$