44814409 -OEChem-05201910373D 55 58 0 1 0 0 0 0 0999 V2000 5.1889 -1.1987 -0.1638 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 0.5295 1.9475 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.9386 -2.0854 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -4.0346 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 3.5723 -2.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.7772 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -3.2327 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -1.1100 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.6622 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4390 2.8589 1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9986 1.4286 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 2.8536 -1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0458 1.4273 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 3.6125 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.7031 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 3.6132 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.8463 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -0.8233 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -3.0764 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 -2.0991 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -2.8369 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -2.4403 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -3.4077 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -0.7345 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -2.9824 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -1.6220 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 0.6927 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 1.2782 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 1.4859 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 2.6570 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 2.8646 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 3.4501 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 0.6557 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 2.8025 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 0.8931 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 1.4811 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 2.8031 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 1.4796 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.8888 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 3.7617 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 4.6113 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 4.6218 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 3.7056 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 3.0937 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 4.5027 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 3.0932 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 0.0335 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -4.0310 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 -2.2474 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -0.8611 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -4.4695 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -3.7092 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 3.1126 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 3.4820 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 4.5237 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 12 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 50 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB14943 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VRQXRVAKPDCRCI-ZNMIVQPWSA-N/SDF?record_type=3d > C[C@@H]1C[C@H](N)C[C@@H](C1)C1=C(NC(=O)C2=NC(=C(F)C=C2)C2=C(F)C=CC=C2F)C=NC=C1 > InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 > VRQXRVAKPDCRCI-ZNMIVQPWSA-N > C24H23F3N4O > 440.47 > 440.182395866 > 4 > 55 > 44.581469247069926 > 1 > 2 > 0 > 1 > N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide > 4.22 > 4.385225605666667 > -5.44 > 0 > 4 > 1 > 14.029435792707934 > 10.278850049000871 > 80.89999999999999 > 116.3863 > 3 > 1 > 1.60e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$