119472 -OEChem-05061911453D 56 60 0 1 0 0 0 0 0999 V2000 -1.4628 -2.5319 -1.4304 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 0.5509 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 1.0587 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 0.5364 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 0.3117 0.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9506 -0.8922 0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4749 -0.8257 0.6417 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1928 -0.1174 -0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1747 0.5133 0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1650 1.5772 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.0964 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 0.6537 0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2710 1.7528 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -1.6403 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -2.0830 0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0030 0.4804 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.1611 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -0.6221 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -1.9149 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 1.9074 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.8082 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 0.1331 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 0.6424 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 1.7436 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 -0.6599 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 0.5527 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -0.8877 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.7985 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 0.4564 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.5319 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 2.4654 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -2.9802 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.3663 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 2.0118 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 2.6228 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -1.8473 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -2.2137 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.9489 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -0.3688 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 1.3748 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.5941 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.1699 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -0.5475 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -1.9106 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -2.7825 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 2.8076 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 2.1082 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.0474 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 1.7839 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 0.7384 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 0.7930 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -0.8800 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 1.6038 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 2.6365 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -1.5872 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -1.3944 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 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 27 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 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 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 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 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 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 18 25 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 M END > DBMET02481 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZCDWYJROUPYPT-NYTLBARGSA-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])(S)CC2=CC(=O)CC[C@]12C > InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1 > NZCDWYJROUPYPT-NYTLBARGSA-N > C22H30O3S > 374.54 > 374.191566 > 2 > 56 > 41.75285782933107 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-4-sulfanyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione > 3.66 > 3.7961470203333336 > -5.41 > 0 > 5 > 0 > 18.347246139462516 > 9.996486963883466 > -4.908521528073674 > 43.370000000000005 > 104.03649999999999 > 0 > 1 > 1.44e-03 g/l > 7α-thiospirolactone > 0 $$$$