101923011 -OEChem-05061912133D 61 65 0 1 0 0 0 0 0999 V2000 1.3800 2.5681 -0.9853 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -0.7156 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -0.4114 -2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 -1.0486 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.5206 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 0.7288 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3869 0.5226 0.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 -0.6799 -0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3105 0.0492 -0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3131 -1.6480 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 1.8443 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -0.9753 0.4647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1350 -1.9395 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 1.4736 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 1.7995 0.6807 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0829 -1.0063 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 0.0918 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.3320 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.5024 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -1.9835 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -1.5977 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 0.1700 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -2.0210 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 0.4644 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4844 -0.6023 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -0.6436 -0.7074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7631 4.2466 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 0.9525 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 0.2594 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -0.3782 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -2.5626 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -1.3766 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 2.8268 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 1.8914 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -2.4083 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -2.6898 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 1.5005 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 2.2147 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 2.5427 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -0.2647 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.2433 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -1.9180 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -0.8428 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 0.9171 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 1.2586 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 2.3960 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -1.7209 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -2.9965 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -2.6201 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -1.0218 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -1.6500 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 -0.3023 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4387 1.1966 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -2.3684 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 -2.7485 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.4258 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -0.6394 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 4.6321 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 4.8950 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 4.2902 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 0.4498 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 61 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > DBMET02484 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DIYKBOABTLXNQD-IFXPONGKSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=C[C@H](O)CC[C@]12C)SC > InChI=1S/C23H34O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,15-18,20,24H,4-11,13H2,1-3H3/t15-,16+,17+,18-,20-,21+,22+,23-/m1/s1 > DIYKBOABTLXNQD-IFXPONGKSA-N > C23H34O3S > 390.58 > 390.222866129 > 2 > 61 > 44.364883935643014 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,4R,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one > 3.35 > 3.7718177423333343 > -5.07 > 0 > 5 > 0 > 17.504393113090664 > -1.7033765093856907 > 46.53 > 109.58489999999999 > 1 > 1 > 3.29e-03 g/l > (1R,3aS,3bR,4R,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one > 0 $$$$