9916461 -OEChem-10051722493D 57 61 0 0 0 0 0 0 0999 V2000 3.1511 4.0738 -0.7003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 2.8853 -2.5689 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 3.2961 -2.0366 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 3.6441 -0.5879 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 -1.7952 1.9754 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 0.2038 2.7561 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 -0.1564 1.2982 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 1.3283 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -1.6745 -1.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -1.0987 -3.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -0.8482 -2.9473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -2.2408 -1.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -3.5239 2.8303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -2.0623 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 -1.8093 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -0.9474 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -1.2779 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -1.2259 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 0.3447 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -2.3929 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -0.1926 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 1.3781 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -1.1736 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 1.1095 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.0835 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 2.7704 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 -0.4799 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 -1.5914 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -3.7593 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 1.0805 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -0.0322 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 1.9119 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.1115 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -2.1818 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.2001 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -4.2711 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.2795 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.3018 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 4.0368 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.0592 3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 3.4266 3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -2.3294 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -2.9666 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.2428 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.5703 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 1.9152 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -0.5224 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -4.4170 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 0.8190 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -1.1134 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -3.0477 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -1.6190 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -5.3304 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 0.2379 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 5.1035 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 1.5840 4.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 4.0161 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 34 2 0 0 0 0 13 35 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 28 35 1 0 0 0 0 28 47 1 0 0 0 0 29 36 2 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 54 1 0 0 0 0 39 41 1 0 0 0 0 39 55 1 0 0 0 0 40 41 2 0 0 0 0 40 56 1 0 0 0 0 41 57 1 0 0 0 0 M END > DB12580 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CAVRKWRKTNINFF-UHFFFAOYSA-N/SDF?record_type=3d > FC(F)(F)C1=CC(=CC(CN2N=NC(=C2C2=CC=NC=C2)C2=NC=CC=C2C(=O)C2=CC=CC=C2Cl)=C1)C(F)(F)F > InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 > CAVRKWRKTNINFF-UHFFFAOYSA-N > C28H16ClF6N5O > 587.91 > 587.0947568 > 5 > 57 > 49.0820249924611 > 0 > 0 > 0 > 0 > 2-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl)-3-(2-chlorobenzoyl)pyridine > 5.03 > 7.114605471666668 > -5.85 > 1 > 5 > 0 > 4.2050626661643555 > 73.56 > 150.3508 > 8 > 0 > 8.24e-04 g/l > 2-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-(pyridin-4-yl)-1,2,3-triazol-4-yl)-3-(2-chlorobenzoyl)pyridine > 0 $$$$