33630 -OEChem-10061700303D 63 66 0 0 0 0 0 0 0999 V2000 6.8026 1.2013 3.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 0.7042 -1.3551 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5866 2.1938 0.2093 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2984 0.1670 0.5470 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -4.0043 3.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 4.8606 0.9486 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -2.1103 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -0.6336 -2.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -0.9190 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -1.3031 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 0.1030 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -1.7058 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -0.3282 -2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -0.9947 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -0.3810 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -1.1945 -2.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 0.0819 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -0.0442 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -0.0027 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -0.2698 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 0.4877 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -1.1176 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 1.2874 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 0.2207 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.5995 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 0.8822 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -0.7713 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 2.2497 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 -2.4013 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0196 1.4822 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -1.7540 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 3.4669 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -3.3840 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 2.6996 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -3.0604 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 3.6920 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -2.1458 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -0.4583 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 1.0758 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 0.2579 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -2.6472 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -1.9042 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 0.4978 -3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.1868 -3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.1944 -3.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -1.9077 -3.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.4165 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -2.0724 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 0.9203 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 0.3005 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -2.4437 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -0.3422 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -0.1032 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.5576 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.3001 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 0.2238 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 2.1109 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -2.6635 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7176 0.7147 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -1.5043 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 4.2385 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 -4.4010 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5782 2.8749 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 51 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 M END > DB13791 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDLAAYDRRZXJIF-UHFFFAOYSA-N/SDF?record_type=3d > OC1(CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F > InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 > MDLAAYDRRZXJIF-UHFFFAOYSA-N > C28H27ClF5NO > 523.97 > 523.170133 > 2 > 63 > 50.67335653870197 > 0 > 1 > 0 > 0 > 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol > 6.09 > 7.246862641333334 > -5.85 > 1 > 4 > 1 > 13.904141511424896 > 8.962093457340378 > 23.47 > 132.63909999999998 > 8 > 0 > 7.47e-04 g/l > penfluridol > 1 $$$$