104741 -OEChem-01011917543D 88 91 0 1 0 0 0 0 0999 V2000 -7.4439 -0.0369 -1.3479 S 0 0 2 0 0 0 0 0 0 0 0 0 -12.7341 -0.9439 -0.5938 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.6977 1.2330 -0.7058 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.4187 1.3808 1.9591 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.4586 -0.7986 2.0666 F 0 0 0 0 0 0 0 0 0 0 0 0 -14.8029 0.2517 0.7069 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6827 4.9673 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 -5.8909 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 -1.4108 -1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 2.0281 -0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0076 2.6105 0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7771 0.5386 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1554 -0.2362 0.9040 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3865 1.8833 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 4.0818 0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2402 3.0117 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -0.0562 -1.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4414 0.3552 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 4.3767 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1838 2.5103 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -1.7432 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -1.4982 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 0.0026 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 -2.3242 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.0068 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8196 -2.5994 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 -3.7188 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0819 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -3.9835 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -4.5434 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.0119 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 0.0158 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.1037 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 -0.0881 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.1242 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 -0.0290 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6259 0.0866 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0685 0.1102 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0910 0.1856 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5211 0.1815 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5567 0.2546 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 2.1319 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 0.4062 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -0.0829 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3517 2.2417 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 2.1052 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 4.1992 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 3.0044 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 2.7831 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.5149 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 -0.0853 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3152 0.0847 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2821 4.9149 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 5.0101 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 1.4784 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 2.9565 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 3.0331 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -2.0102 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -1.4638 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.9198 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -0.8306 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 5.8720 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -0.9208 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.8396 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 -2.2069 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -4.1572 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 1.0245 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.7272 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 -4.6170 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.8121 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -0.9388 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -0.8047 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 0.9487 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -6.1030 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -1.0317 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 0.7231 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -0.9437 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 0.8168 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -1.0488 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 0.7036 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -0.8709 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 0.9011 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 1.0048 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 -0.7659 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 -0.7888 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2098 0.9662 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9424 -0.6712 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9117 1.0998 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 74 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 30 2 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 39 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 40 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 41 1 0 0 0 0 M END > DB00947 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWUXBMIQPBEWFH-WCCTWKNTSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H] > InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 > VWUXBMIQPBEWFH-WCCTWKNTSA-N > C32H47F5O3S > 606.78 > 606.316607362 > 3 > 88 > 65.8795819390535 > 0 > 2 > 0 > 0 > (1S,3aS,3bR,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol > 6.54 > 7.57184088 > -4.96 > 1 > 4 > 0 > 19.377686077764185 > 10.320842869407338 > -0.8840000790382215 > 57.53 > 155.33699999999996 > 15 > 0 > 6.72e-03 g/l > fulvestrant > 0 $$$$