6451149 -OEChem-10051722013D 73 76 0 0 0 0 0 0 0999 V2000 6.7502 -1.5363 -0.9178 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 0.0804 -2.3608 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6638 0.3818 -0.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 3.8337 0.6850 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 4.3385 0.7142 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 4.0267 -1.1839 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -0.5461 2.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 1.1705 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 2.2340 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.5122 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 1.6697 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 0.7807 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 2.4482 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4617 0.8953 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.5081 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.1475 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 0.7466 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.1465 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.7094 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.1355 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -1.0659 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -1.1728 2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.6131 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2023 2.3476 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -0.6300 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 1.2084 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 1.1815 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -0.6207 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -2.4910 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -0.7132 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 2.0915 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 0.2892 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 1.6454 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -3.1960 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -3.1550 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -0.1876 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 3.5416 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -4.5666 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -2.5172 -2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -4.5256 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -5.2313 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -0.2506 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 1.4277 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 3.2768 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 2.5691 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 0.6907 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7151 0.1254 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2119 1.7899 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 3.5092 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.8813 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -1.4689 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.1885 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -3.1004 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -3.2083 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -2.6968 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4422 3.3579 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7985 2.1788 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5253 1.6322 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -1.3484 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.9827 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 1.5397 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -1.6696 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -0.3009 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -0.2124 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.7826 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 2.3549 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -2.6220 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -5.1312 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5160 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -2.4438 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -3.0853 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -5.0431 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -6.2985 0.0676 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 19 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 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 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 38 41 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > DB09048 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAXQNWCZJDTGBU-UHFFFAOYSA-N/SDF?record_type=3d > CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1 > InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 > WAXQNWCZJDTGBU-UHFFFAOYSA-N > C30H32F6N4O > 578.603 > 578.248030644 > 4 > 73 > 55.879821367442084 > 0 > 0 > 0 > 0 > 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide > 5.48 > 7.256654907333334 > -5.31 > 1 > 4 > 1 > 7.604906852455098 > 39.68000000000001 > 148.59439999999998 > 7 > 0 > 2.85e-03 g/l > netupitant > 1 $$$$