60195662 -OEChem-05201911333D 53 56 0 1 0 0 0 0 0999 V2000 6.9544 -2.0166 -0.0350 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.3205 -1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 2.7037 -1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 4.8863 -1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 0.1739 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -3.5130 1.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.9928 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2840 0.5864 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 0.1851 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 1.6781 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -0.9416 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 1.9635 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -1.6987 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 0.0222 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -0.3960 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 2.2335 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 2.9728 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -1.3747 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -2.1208 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -0.7221 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -1.1400 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -2.7677 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 3.5128 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 -3.1963 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -1.3032 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 4.2519 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 4.5221 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -1.8183 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -3.9373 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -2.5759 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 3.7943 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 -3.6369 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 1.7947 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 0.5475 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -0.0969 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 0.9974 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 2.3873 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 2.2555 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 0.4685 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -0.2905 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.4386 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 2.7776 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.5557 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -0.8494 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.5908 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -3.0742 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 5.0377 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.5252 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -0.9894 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -4.7734 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2912 -2.3391 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -4.2335 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 2.9038 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 31 1 0 0 0 0 3 53 1 0 0 0 0 4 31 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 22 2 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 17 26 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > DB15450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BXNMZRPTQFVRFA-QGZVFWFLSA-N/SDF?record_type=3d > C[C@@H](N(CC1=CC(=CC=C1)C(O)=O)C(=O)C1=CC2=C(C=CC=C2)N=C1)C1=CC=C(F)C=C1 > InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1 > BXNMZRPTQFVRFA-QGZVFWFLSA-N > C26H21FN2O3 > 428.463 > 428.153620707 > 4 > 53 > 43.736112512948615 > 1 > 1 > 0 > 1 > 3-({N-[(1R)-1-(4-fluorophenyl)ethyl]-1-(quinolin-3-yl)formamido}methyl)benzoic acid > 4.18 > 4.769616841364345 > -5.64 > 1 > 4 > -1 > 4.069712106301489 > 2.9688689240442665 > 70.5 > 119.96770000000002 > 6 > 1 > 9.90e-04 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 $$$$