16733128 -OEChem-05061912143D 61 65 0 1 0 0 0 0 0999 V2000 1.3684 2.5896 -1.2267 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -0.2538 0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -0.9500 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 -1.8277 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.2276 0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1112 0.9459 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3259 0.6829 0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8811 -0.6064 -0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4237 0.4041 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5480 -1.4542 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 2.1559 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -0.9621 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1039 -1.8016 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.8605 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 1.8955 0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2024 -0.5942 1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.3634 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 0.2914 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 1.5439 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -2.0759 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.4883 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.9137 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -2.1975 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 0.3095 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -1.0699 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -0.8859 -0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8586 4.2660 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 1.0905 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 0.4925 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -0.3801 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -1.2750 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -2.3238 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.0874 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 2.2720 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 -2.1958 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -2.6241 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 1.9873 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 2.5833 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 2.6964 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 0.2237 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -1.4562 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -0.8627 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 0.4162 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 1.1992 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 1.3742 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 2.3905 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -1.8663 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -3.0489 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -2.4811 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -1.5793 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -0.8287 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.7778 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -0.8113 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -2.5024 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -2.9982 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 1.2394 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -0.7626 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 4.8727 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 4.2785 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 4.7212 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 -1.7113 -0.9887 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 > DBMET02485 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DIYKBOABTLXNQD-SEUNIJHQSA-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+/m0/s1 > DIYKBOABTLXNQD-SEUNIJHQSA-N > C23H34O3S > 390.58 > 390.222866129 > 2 > 61 > 44.40379332844026 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,4R,7S,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 $$$$