156419 -OEChem-10051719283D 48 50 0 1 0 0 0 0 0999 V2000 7.1203 1.2177 -0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 1.9610 -1.3093 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 2.4075 0.8121 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -1.3901 -1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -1.3832 -1.5652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7915 -1.1400 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -0.0748 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.1591 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -0.8757 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0893 0.0238 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -1.7650 -2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 1.2902 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -0.9281 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 1.0590 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -1.1066 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 2.4209 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 2.3043 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 0.2276 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 1.3891 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -2.1313 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 0.1789 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -0.9899 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 0.2555 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -2.1802 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -1.0250 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 1.4135 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -2.2293 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -1.9025 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -0.1602 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -0.4111 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -2.1363 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -2.2897 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 0.1084 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.6007 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 -1.7765 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -2.7661 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -1.0703 -3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 0.9992 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -2.1114 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 3.4044 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 3.1869 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 1.1655 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5971 2.3525 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -3.0368 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -1.8712 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 0.3455 3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -3.1177 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -1.0831 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > DB01012 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDHAWDNDOKGFTD-MRXNPFEDSA-N/SDF?record_type=3d > C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12 > InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 > VDHAWDNDOKGFTD-MRXNPFEDSA-N > C22H22F3N > 357.412 > 357.170434324 > 1 > 48 > 0.9990298326618788 > 37.90149138220528 > 1 > 1 > 0 > 0 > [(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine > 5.57 > 6.273197896000001 > -6.81 > 1 > 1 > 3 > 1 > 10.012731807684595 > 12.03 > 100.11730000000003 > 7 > 0 > 5.59e-05 g/l > tetrahydrofolic acid > 1 $$$$