137528262 -OEChem-12082013563D 67 71 0 1 0 0 0 0 0999 V2000 -0.3344 -1.0125 -3.6179 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 3.4534 -0.5068 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 3.1121 1.6349 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 4.5511 0.7535 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 0.8953 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -1.0688 1.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 0.0798 -1.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.3287 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 0.9873 0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 5.1756 0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -3.9171 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -2.8058 2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -3.9395 3.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -2.5195 3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 -2.4712 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -0.7758 0.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7981 -0.8380 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 0.4855 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.3512 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.3817 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 1.7146 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 0.4350 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -0.4083 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -1.4390 -3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 2.8932 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 1.6137 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.9522 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 2.8428 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 0.6836 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 1.1284 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 4.1527 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -1.0490 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 2.3986 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 2.2514 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -1.8308 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -3.2085 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -1.6451 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 3.3037 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 -3.8046 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -3.0230 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -4.0447 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -2.6675 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -4.5478 4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -4.4818 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -2.1049 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -2.1761 4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -2.7572 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -3.0977 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -0.8609 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -1.5951 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 0.0586 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -1.7631 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 1.7684 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.5129 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -1.8623 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8902 1.5744 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 3.7528 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -0.0002 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 3.2998 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -1.4327 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5362 -1.0621 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.8763 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -3.4869 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -3.7691 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -5.1010 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -4.5366 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 -2.9723 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 29 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 49 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 9 34 2 0 0 0 0 10 31 3 0 0 0 0 11 41 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 24 2 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 32 35 1 0 0 0 0 32 37 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 40 1 0 0 0 0 37 61 1 0 0 0 0 39 40 2 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > DB15982 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UXNXMBYCBRBRFD-MUUNZHRXSA-N/SDF?record_type=3d > NCC1=CC(=CC=C1)N1N=C(C=C1C(=O)NC1=CC(=CC=C1F)[C@H](NCC1CC1)C1=CC=CC(=C1)C#N)C(F)(F)F > InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1 > UXNXMBYCBRBRFD-MUUNZHRXSA-N > C30H26F4N6O > 562.573 > 562.210422133 > 5 > 67 > 2.025766234770995 > 55.91660803892425 > 0 > 3 > 0 > 0 > 1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide > 4.80 > 5.5823819100000005 > -5.37 > 1 > 2 > 5 > 2 > 13.354253995682981 > 9.293373754330181 > 108.76 > 149.3166 > 10 > 0 > 2.38e-03 g/l > 2-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-5-(trifluoromethyl)pyrazole-3-carboxamide > 0 $$$$