13450 -OEChem-02092011413D 35 35 0 0 0 0 0 0 0999 V2000 -3.9991 0.3115 0.2706 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 1.9326 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -0.3878 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 1.1224 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.6979 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -1.2465 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 1.7917 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 3.1858 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.9848 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.0616 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.8595 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.3800 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -2.9921 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 0.0325 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -4.4929 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 1.9147 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 3.7329 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 3.1296 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 3.7849 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.0817 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.3787 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 1.0457 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.0045 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 1.5154 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 1.1243 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 2.8581 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -3.4441 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -2.5510 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -2.5770 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -4.9679 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -4.9443 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -4.7236 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 1.8699 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 2.7028 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 2.1627 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 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 > DB08215 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IROINLKCQGIITA-UHFFFAOYSA-N/SDF?record_type=3d > CCNC1=NC(SC)=NC(NC(C)(C)C)=N1 > InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) > IROINLKCQGIITA-UHFFFAOYSA-N > C10H19N5S > 241.356 > 241.136116323 > 5 > 35 > 0.3411164061769799 > 27.19002923554548 > 1 > 2 > 0 > 1 > N2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine > 3.65 > 2.8766310783333333 > -3.85 > 0 > 1 > 1 > 0 > 15.938657283409297 > 14.306650521996422 > 6.715936968923476 > 62.730000000000004 > 74.06030000000001 > 5 > 1 > 3.40e-02 g/l > 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$