40580543 -OEChem-08172315033D 60 64 0 1 0 0 0 0 0999 V2000 1.2070 -2.4159 1.3782 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.6964 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -1.4051 -2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 1.0578 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 0.6983 1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 0.5225 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1800 -0.7050 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2782 -0.5221 -0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4557 -0.0253 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8979 0.7317 0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4847 1.7068 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -1.8672 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 1.0092 -0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0209 1.9809 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -1.4885 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.7854 -0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1481 0.9081 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 0.0309 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.5379 -0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2126 -0.2891 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 2.0371 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.6075 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 -0.0543 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 0.6334 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 2.1643 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -0.3740 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 0.8185 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -4.1339 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -0.8555 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -0.3335 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.5016 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 1.5060 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 2.6098 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -2.8177 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -1.9858 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 2.3851 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 2.7777 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -1.5816 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.1860 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -2.5739 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 0.1217 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 1.1208 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 1.8100 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 0.9984 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.7537 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 -2.4116 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 1.7360 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 3.0308 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 2.6502 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 1.0589 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 1.5987 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 0.4737 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -1.0869 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 2.8273 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 2.5860 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -1.3106 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2139 -2.2265 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -4.7093 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -4.2239 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -4.5678 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 57 1 0 0 0 0 4 24 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 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 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > DBMET03697 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWLBSWATTSRBOV-DFSNYPBXSA-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](SC)[C@@H](O)C2=CC(=O)CC[C@]12C > InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1 > NWLBSWATTSRBOV-DFSNYPBXSA-N > C23H32O4S > 404.57 > 404.202130684 > 3 > 60 > 0.0005603375440990901 > 44.78087503430999 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-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'-oxolane]-5',7-dione > 3.186206353333334 > 0 > 0 > 5 > 0 > 13.965452999204052 > -3.251306857960571 > 63.6 > 109.97199999999997 > 1 > 1 > (1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione > 0 $$$$