9917862 -OEChem-05151916583D 83 88 0 1 0 0 0 0 0999 V2000 -3.5134 5.0454 1.8074 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 4.7157 -0.1394 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 5.9677 0.0414 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -3.7710 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -0.7091 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -0.6527 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -3.5405 1.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -1.6141 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 -0.8765 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -2.1469 0.4581 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -3.3215 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -2.8053 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -2.4146 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -1.4462 -0.8454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2042 -2.0977 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -2.7998 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -2.0157 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -3.8514 1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.4822 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -0.9912 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -2.5378 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -4.4210 2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -3.4414 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 -0.3515 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -0.9562 -3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 0.8808 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -1.1885 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 1.1456 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1999 -1.2577 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6671 -1.0200 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -0.0673 -4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 1.7699 -2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 0.2523 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 1.2958 -4.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 1.7504 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4143 1.9315 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 1.4050 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5149 -2.1114 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5855 0.4331 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 3.1413 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 3.3223 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 1.7646 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 2.1550 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8980 -1.9307 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4332 -0.6584 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 3.9271 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 3.6243 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 2.8743 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 3.2647 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8112 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -2.4275 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -1.4258 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.8151 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.3135 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 -4.5585 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -5.3288 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -3.9068 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -4.6746 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -3.8440 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 -0.6526 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 -0.8145 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -2.5580 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.0158 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 1.2849 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7850 -0.2580 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -1.8556 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -1.6911 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -0.4362 -5.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 2.8317 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 1.9882 -4.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3246 1.1496 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 1.4780 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1143 -3.1087 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0212 1.4174 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4972 3.6124 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 3.9343 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2724 1.1900 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 1.8888 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5581 -2.7801 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5101 -0.5177 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7045 5.0100 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 3.1384 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 3.8429 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 50 1 0 0 0 0 3 50 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 53 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 10 62 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 17 21 2 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 55 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 21 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 26 32 2 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 38 2 0 0 0 0 31 34 2 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 37 1 0 0 0 0 33 39 2 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 72 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 38 73 1 0 0 0 0 39 45 1 0 0 0 0 39 74 1 0 0 0 0 40 46 2 0 0 0 0 40 75 1 0 0 0 0 41 46 1 0 0 0 0 41 76 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 43 49 2 0 0 0 0 43 78 1 0 0 0 0 44 45 2 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 46 81 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 M END > DB11399 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUOSYWCFRFNJBS-BHVANESWSA-N/SDF?record_type=3d > CN(CC1=CC=CC=C1)C(=O)[C@@H](NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1 > InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1 > TUOSYWCFRFNJBS-BHVANESWSA-N > C40H33F3N4O3 > 674.724 > 674.250475428 > 4 > 83 > 69.98546071371483 > 0 > 2 > 0 > 0 > N-[(S)-[benzyl(methyl)carbamoyl](phenyl)methyl]-1-methyl-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-1H-indole-2-carboximidic acid > 7.41 > 8.505859483000002 > -6.87 > 1 > 6 > 0 > 15.423376203534012 > 8.921269858379679 > 0.8540262420752255 > 86.93 > 189.7296000000001 > 10 > 0 > 9.05e-05 g/l > slentrol > 0 $$$$