25229552 -OEChem-10051721143D 40 42 0 0 0 0 0 0 0999 V2000 -3.6417 0.2465 -1.4540 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -0.9072 1.8874 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 0.1374 -2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 2.8687 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.0211 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -1.5747 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -1.0736 -0.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -0.8741 1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 -1.7682 1.8779 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 1.0238 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 2.2367 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.4163 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.0217 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 2.8420 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 2.2345 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 0.3663 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -0.7715 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -0.6406 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 3.6955 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.6614 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 -1.7746 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -2.1767 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -1.6657 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -2.2220 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -0.5314 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 3.7904 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 2.7220 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 2.4923 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 0.2551 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 3.1939 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 4.6508 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 3.9237 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 -0.8157 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -2.1707 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9263 -2.4886 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -2.8814 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 -2.0642 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -3.1719 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -1.5338 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -2.4024 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 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 > DB08118 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XRJAKERBMMBUGR-UHFFFAOYSA-N/SDF?record_type=3d > CNC1=C(C=C(SC2=NN=CN2C)C=C1)C(=O)NC1=NC(C)=CS1 > InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22) > XRJAKERBMMBUGR-UHFFFAOYSA-N > C15H16N6OS2 > 360.457 > 360.082700544 > 5 > 40 > -1.950778507108562e-05 > 37.23265859816101 > 1 > 2 > 0 > 1 > N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide > 2.52 > 2.6800755543333334 > -3.60 > 0 > 0 > 3 > 0 > 19.224167351276733 > 11.456980382732942 > 2.1161933448401844 > 84.72999999999999 > 101.28359999999998 > 5 > 1 > 9.08e-02 g/l > tetrahydrofolic acid > 0 $$$$