40428878 -OEChem-10051721163D 35 35 0 1 0 0 0 0 0999 V2000 -2.0409 -0.3198 -0.7148 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -0.1376 0.0755 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.1584 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 1.2334 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -1.2450 0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 0.3916 -0.5970 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2767 1.0359 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -0.9821 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -0.1580 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -1.2745 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.8468 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 1.9509 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -1.9096 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -1.1493 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.0620 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -0.3791 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -2.2545 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 2.6414 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 2.3308 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 1.2215 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 2.7960 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 1.4165 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 2.3767 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -1.6533 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 -1.8512 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.9559 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -0.9402 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -2.1768 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -0.4883 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 0.9072 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.8284 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 1.3545 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 -1.3752 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 -0.2929 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 0.3904 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > DB08217 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXZPGYFBZHBAQM-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O > InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3 > MXZPGYFBZHBAQM-UHFFFAOYSA-N > C10H19NO3S2 > 265.393 > 265.080634859 > 4 > 35 > 2.1876998480386086e-07 > 27.513202458810756 > 1 > 1 > 0 > 1 > 3-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol > 1.22 > 0.568966306333333 > -2.55 > 0 > 0 > 1 > 0 > 14.760244178708524 > 0.3731112026097749 > 57.61 > 68.2297 > 3 > 1 > 7.54e-01 g/l > biotin > 0 $$$$