162325 -OEChem-05061911533D 59 63 0 1 0 0 0 0 0999 V2000 -1.4770 -2.5201 -0.9718 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 0.6042 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 0.9220 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 0.6196 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.4653 0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0119 -0.7536 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4037 -0.5389 0.7898 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2791 -0.1110 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0578 0.7347 0.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3168 1.6471 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -1.9137 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.0298 0.7239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1059 1.9607 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -1.5639 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.7919 0.7136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 0.8753 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -0.0862 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -0.2598 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.4786 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 2.2124 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 1.4314 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -0.1938 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 0.5099 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 1.8454 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.3891 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 0.7038 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -3.9609 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -0.9243 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -0.3382 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 0.4996 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 1.4269 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 2.5398 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -2.8720 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -2.0033 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 2.3880 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 2.7509 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.6505 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -2.2812 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -2.5708 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 0.0931 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 1.7702 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 1.1105 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.8771 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 -0.8744 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -1.2737 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -2.3331 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 3.0833 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 2.5526 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.7437 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 2.4278 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 1.4657 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 0.3133 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -1.2311 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 1.5551 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 2.7047 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -1.3239 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -3.7095 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -4.4098 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -4.7124 -1.3076 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 8 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 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 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 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 25 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 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 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > DBMET02483 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWRDLPQBEOKIRE-RJKHXGPOSA-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=CC(=O)CC[C@]12C)SC > InChI=1S/C23H32O3S/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/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1 > FWRDLPQBEOKIRE-RJKHXGPOSA-N > C23H32O3S > 388.57 > 388.207216064 > 2 > 59 > 43.96233884698129 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,4R,9aR,9bS,11aS)-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 > 3.35 > 4.183156230333332 > -5.17 > 0 > 5 > 0 > 17.943072526276346 > -4.9103164075663335 > 43.370000000000005 > 108.68749999999999 > 1 > 1 > 2.61e-03 g/l > 7α-thiospirolactone > 0 $$$$