9917021 -OEChem-10061700073D 78 81 0 1 0 0 0 0 0999 V2000 2.4534 4.3098 1.0256 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -3.9732 1.7309 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 -2.8591 1.9002 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -2.3715 3.1914 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 2.7336 -0.8813 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 2.5669 1.2697 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 2.0716 -0.0344 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 -0.1608 -3.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7664 -0.4216 2.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.1561 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -0.1072 -1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 -0.1872 0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -1.4241 -1.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -0.2199 -0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6784 0.7534 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 0.2958 -0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5325 -0.2975 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 0.2450 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 0.2928 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0122 -0.8335 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 1.3687 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 0.7198 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 -0.4333 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -0.5501 -2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 1.3909 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 2.3395 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6593 -0.6422 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -1.6498 -2.0998 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2047 2.3839 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.3615 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 3.3325 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -2.3896 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 3.3548 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -1.2094 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7191 -1.4562 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -3.1093 -2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 0.1188 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -2.1319 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 0.5244 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -1.7261 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -0.3981 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -2.7125 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 1.9444 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.2176 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 0.8058 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.7700 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -0.5957 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -1.3443 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 0.2672 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 1.3383 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -0.1329 -3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 -0.6452 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 1.0899 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 -0.9296 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 -1.8250 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8247 1.7221 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 0.7667 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 -1.2130 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 0.4950 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.3654 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.0530 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 2.4155 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 0.5744 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.6296 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 0.3386 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 4.0905 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -3.4188 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.3391 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 -2.2137 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5276 -1.6807 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1434 -0.8933 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2962 -2.4016 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -3.2467 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -3.3801 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -3.8574 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 0.8330 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -3.1646 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 -0.0817 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 43 1 0 0 0 0 7 43 1 0 0 0 0 8 24 2 0 0 0 0 9 27 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 13 24 1 0 0 0 0 13 28 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 78 1 0 0 0 0 M END > DB06634 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGGTZCKQRWXCHW-WMTVXVAQSA-N/SDF?record_type=3d > C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F > InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1 > XGGTZCKQRWXCHW-WMTVXVAQSA-N > C30H35F7N4O2 > 616.625 > 616.264823524 > 3 > 78 > 57.87368698663827 > 1 > 0 > 0 > 0 > (2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide > 4.73 > 4.968799063000001 > -5.14 > 1 > 4 > 1 > 7.312259837084489 > 47.10000000000001 > 149.02100000000002 > 6 > 0 > 4.45e-03 g/l > casopitant > 0 $$$$