25011729 -OEChem-10051720593D 43 46 0 0 0 0 0 0 0999 V2000 -3.8411 1.0288 -2.5648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 2.3558 -1.2654 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.2990 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 1.9381 2.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.2156 -1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 1.9318 -2.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.0456 -0.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -2.5828 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -1.7969 -0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -4.1595 -0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 0.5764 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 0.2709 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 1.8539 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 0.9416 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -1.3799 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -0.2505 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 1.3086 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 2.8965 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 0.5708 2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 1.0043 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.0980 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 2.6137 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -1.3173 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -0.1252 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 3.1835 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -2.8601 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -3.3874 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -4.3881 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -0.2869 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -1.2262 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 3.9015 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 0.5480 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 0.1924 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 1.9238 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 3.4209 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -2.1899 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -3.4148 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -0.0759 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 4.0832 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 2.5124 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.4527 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -3.6150 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -5.4331 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 37 1 0 0 0 0 9 21 2 0 0 0 0 9 26 1 0 0 0 0 10 26 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 27 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > DB07253 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QTFCKBFCXDAZIU-UHFFFAOYSA-N/SDF?record_type=3d > CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1 > InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23) > QTFCKBFCXDAZIU-UHFFFAOYSA-N > C18H15ClN4O4S > 418.854 > 418.050253385 > 8 > 43 > 0.01537896671072112 > 39.58914005682469 > 1 > 2 > 0 > 1 > N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine > 3.62 > 3.270417245 > -4.27 > 0 > 0 > 4 > 0 > 14.204760116059726 > 12.438879464404978 > 4.193874249938443 > 102.44 > 104.5295 > 5 > 1 > 2.22e-02 g/l > tetrahydrofolic acid > 0 $$$$