68723 -OEChem-10051719353D 68 72 0 0 0 0 0 0 0999 V2000 -6.2969 0.5100 -2.2800 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 1.7613 -3.2060 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -0.3044 -2.7061 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -3.7612 3.1821 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.5084 2.0441 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -4.4548 1.2709 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 1.6303 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 0.4902 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 2.7450 1.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 2.2905 0.7468 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.8617 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.2562 -2.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 2.2971 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 3.6123 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 1.5098 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 2.8695 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 3.4485 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 1.9540 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 2.4596 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 1.5636 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 2.0083 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 1.2273 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 1.6722 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 1.2817 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 0.8095 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.6833 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -0.1113 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -0.8479 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -1.0068 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -1.5880 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -0.1114 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -1.6944 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -1.5847 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -2.0558 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -0.5545 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -0.8483 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -2.2717 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -2.7369 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -1.5849 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -2.6290 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.7015 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.3504 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 1.6389 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 3.1537 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 4.5122 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 3.9429 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 0.5742 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 1.2518 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 2.0773 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 3.5847 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 4.0303 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 4.1575 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 1.8458 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 3.0162 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.4993 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.3233 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 1.7174 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 1.0242 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -0.6470 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 0.4593 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -2.1903 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.9972 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.0719 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -2.3615 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -0.8495 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 -2.1635 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -2.9851 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.3590 -3.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 26 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 59 1 0 0 0 0 12 32 2 0 0 0 0 12 41 1 0 0 0 0 13 15 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 2 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 36 1 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 33 39 1 0 0 0 0 33 61 1 0 0 0 0 34 40 2 0 0 0 0 34 62 1 0 0 0 0 35 41 2 0 0 0 0 35 63 1 0 0 0 0 36 39 2 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > DB01419 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWGGKKGAFZIVBJ-UHFFFAOYSA-N/SDF?record_type=3d > FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1 > InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38) > NWGGKKGAFZIVBJ-UHFFFAOYSA-N > C30H26F6N4O2 > 588.5435 > 588.195995326 > 5 > 68 > 0.7308731281249996 > 55.48484598583648 > 0 > 1 > 0 > 0 > 2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate > 6.30 > 8.386884484333335 > -5.32 > 1 > 1 > 5 > 0 > 16.689033935415786 > 7.040454055241334 > 57.7 > 147.0059 > 10 > 0 > 2.84e-03 g/l > tetrahydrofolic acid > 0 $$$$