71613 -OEChem-10051720463D 51 54 0 1 0 0 0 0 0999 V2000 -4.7600 1.6500 -1.7348 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 0.2099 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 -1.3351 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.4648 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8943 -0.4353 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4526 0.6333 0.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8989 0.5603 -0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4246 1.0084 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5380 -0.8112 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2890 -1.8660 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 2.0277 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -1.8641 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 2.0800 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -1.4199 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 1.5760 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 1.1468 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -0.8406 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 -0.4973 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 0.9831 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2320 -1.2849 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.1469 -0.7340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6172 -1.2032 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.2005 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.4362 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 0.6922 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 1.2122 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -2.2822 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -2.5590 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 2.7663 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 2.3312 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.6728 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -2.8616 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 3.0752 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 1.9640 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -1.2492 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -2.4575 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 2.5813 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 1.6415 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 2.1613 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 1.0287 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -1.8866 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.7442 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -0.2338 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 1.1617 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -1.6499 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -1.9446 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 0.4178 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -2.1724 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.2918 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -0.4873 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -0.0127 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > DB05107 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWVMWSZEMZOUPC-JUAXIXHSSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](Br)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C > InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1 > CWVMWSZEMZOUPC-JUAXIXHSSA-N > C19H29BrO2 > 369.336 > 368.135092819 > 2 > 51 > 4.386758596024193e-09 > 37.97840489025795 > 1 > 1 > 0 > 1 > (2R,3aS,3bR,5aS,7S,9aS,9bS,11aS)-2-bromo-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one > 4.45 > 4.436305734666667 > -5.25 > 0 > 0 > 4 > 0 > 18.617376651609256 > 18.296396321120497 > -1.3569560756489507 > 37.3 > 91.33559999999999 > 0 > 1 > 2.09e-03 g/l > tetrahydrofolic acid > 1 $$$$