9914857 -OEChem-10051722413D 68 71 0 1 0 0 0 0 0999 V2000 -4.4184 -0.6500 3.5706 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 0.6553 3.3617 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2535 -1.4075 2.6832 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 1.5603 -3.1272 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 0.2267 -2.2410 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 2.2904 -1.5688 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.4936 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.2130 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.2388 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -0.8308 -1.3358 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 3.6828 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 4.6890 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2672 5.0822 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 3.2398 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 2.1496 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.9029 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 1.0712 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -0.1758 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -1.2666 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2493 -2.6316 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.2078 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -2.9188 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -3.6003 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -0.8447 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -0.4816 -2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.4879 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -4.1744 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -4.8560 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -5.1430 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 0.4747 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.8391 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 0.0977 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 0.8265 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 0.0853 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 0.4497 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -0.3188 2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4324 1.2158 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5316 2.9112 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3953 4.5745 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 5.0950 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 5.7517 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 5.2346 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 4.1140 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 2.8955 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 1.9486 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 3.1133 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 0.9291 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 0.6158 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 1.0824 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.3630 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 0.0512 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -1.1064 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.0558 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -2.2042 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -3.3897 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.6359 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -1.1306 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.3994 -3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 0.2043 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 0.0116 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 1.2920 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 0.7589 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -4.4010 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -5.6106 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -6.1214 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 1.1297 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -0.1872 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 0.4397 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 21 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 68 1 0 0 0 0 M END > DB12122 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUTHJVYJUPXHDF-DEOSSOPVSA-N/SDF?record_type=3d > CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H](N1CCN(CC2CC2)CC1)C1=CC=CC=C1 > InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1 > HUTHJVYJUPXHDF-DEOSSOPVSA-N > C27H31F6N3O > 527.555 > 527.237131608 > 3 > 68 > 51.37879423202938 > 0 > 0 > 0 > 0 > (2S)-N-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide > 4.59 > 5.641519834666665 > -5.12 > 1 > 4 > 1 > 7.777423844389988 > 26.790000000000006 > 131.3533 > 10 > 0 > 3.97e-03 g/l > (2S)-N-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide > 1 $$$$