4993 -OEChem-10051719103D 30 31 0 0 0 0 0 0 0999 V2000 5.3314 0.1055 0.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.9466 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 1.4132 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 2.5708 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.2531 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2127 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.9236 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -2.2366 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.1877 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.3636 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -0.0688 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.4194 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -3.0276 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.2393 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.0940 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.3943 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 0.1376 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -2.1290 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.8320 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.2439 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 0.6208 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -3.2104 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -3.9990 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.5113 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.2938 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 0.5763 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 2.7167 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 3.3900 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -0.6038 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 1.1196 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > DB00205 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKSAUQYGYAYLPV-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1 > InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) > WKSAUQYGYAYLPV-UHFFFAOYSA-N > C12H13ClN4 > 248.711 > 248.082874143 > 4 > 30 > 0.9832449020880234 > 25.794130782433776 > 1 > 2 > 0 > 1 > 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine > 2.62 > 2.748303154333333 > -3.14 > 0 > 1 > 2 > 1 > 17.2220439554856 > 7.773183579634776 > 77.82 > 71.54200000000002 > 2 > 1 > 1.79e-01 g/l > tetrahydrofolic acid > 0 $$$$