14190 -OEChem-10051722583D 44 45 0 0 0 0 0 0 0999 V2000 -0.9782 1.9863 0.3093 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 1.9766 -0.2856 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 -1.4466 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4953 -1.4516 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -2.4421 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -2.4461 -0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 1.1720 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 1.1729 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 0.5286 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 0.5254 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -0.4012 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -0.4045 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.7255 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.7241 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -0.5453 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -0.5485 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 0.2578 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 0.2568 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -1.2444 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -1.2500 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 1.2839 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.2845 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 0.1433 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 0.1425 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.2163 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 1.0545 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.2199 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.0555 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -0.7397 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -1.5151 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -0.7521 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -1.5108 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 2.0276 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 2.0290 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6364 0.3820 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 0.8459 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6697 -0.8633 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 0.3705 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 0.8443 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 -0.8680 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 -1.4299 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -2.1705 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -2.9698 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -2.7886 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 2 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 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 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > DB13084 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SIXLXDIJGIWWFU-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(O)C(CO)=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C=N1 > InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 > SIXLXDIJGIWWFU-UHFFFAOYSA-N > C16H20N2O4S2 > 368.47 > 368.08644948 > 6 > 44 > 38.59570435299464 > 1 > 4 > 0 > 1 > 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol > 1.57 > 0.4331187373333336 > -3.20 > 0 > 2 > 0 > 9.773360567399932 > 9.136698670508537 > 6.0197069773136045 > 106.70000000000002 > 98.77959999999999 > 7 > 1 > 2.32e-01 g/l > pyritinol > 0 $$$$