59745 -OEChem-10051722503D 35 37 0 1 0 0 0 0 0999 V2000 -1.4264 0.0150 2.2055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -1.9801 -2.8008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 3.1181 0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -0.1943 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0306 1.2449 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.0818 -0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 0.3693 -1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 0.5478 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -3.2880 1.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -1.3181 -0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8575 -0.9432 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -0.1412 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.2706 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.3393 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -1.2234 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.0014 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -0.8828 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 1.1385 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -0.3198 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 -2.4307 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 2.2395 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4346 0.7811 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.1250 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 2.0609 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 0.7344 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 0.8738 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -1.7208 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 0.5123 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -1.1156 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 1.3322 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 -1.3023 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 3.2350 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 0.6424 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 0.6026 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 0.9669 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 25 2 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 9 20 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 M END > DB12663 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQKYUBTUOHHNDV-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)C(C#N)C1=C(Cl)C=C(C=C1Cl)N1N=CC(=O)NC1=O > InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26) > XQKYUBTUOHHNDV-UHFFFAOYSA-N > C17H9Cl2FN4O2 > 391.18 > 390.0086591 > 4 > 35 > 34.95726651406531 > 1 > 1 > 0 > 1 > 2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile > 3.27 > 3.7728588029999997 > -5.15 > 0 > 3 > -1 > 10.678269267234965 > 6.502316370325695 > -9.299760997017557 > 85.56 > 93.4786 > 3 > 1 > 2.76e-03 g/l > 2-[2,6-dichloro-4-(3,5-dioxo-4H-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile > 0 $$$$