146570 -OEChem-12121822463D 45 47 0 1 0 0 0 0 0999 V2000 -2.0577 5.0074 -0.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -0.6058 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -2.2437 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -1.0539 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.2351 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9383 -1.2116 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -0.3360 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -0.8275 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -1.2495 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.1571 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -1.0948 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.2042 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.0275 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.0243 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 1.6103 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 2.0023 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -0.2165 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -0.7115 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 2.9115 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 3.3036 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 3.7582 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 -2.6709 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 -3.1371 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 -0.9005 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.0302 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.2238 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -1.5746 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -0.2594 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -2.1650 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.5519 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -1.8495 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -3.2048 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.3495 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -1.4138 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.0005 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.6943 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.0242 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 3.2683 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 3.9646 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.8821 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -3.5831 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 -2.8738 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -4.1730 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -2.8065 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4690 -3.1192 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > DB01175 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSEQXVZVJXJVFP-FQEVSTJZSA-N/SDF?record_type=3d > CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 > InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 > WSEQXVZVJXJVFP-FQEVSTJZSA-N > C20H21FN2O > 324.3919 > 324.163791509 > 3 > 45 > 35.29621323231018 > 1 > 0 > 0 > 1 > (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile > 3.58 > 3.764304206333334 > -4.74 > 0 > 3 > 1 > 9.784977656720883 > 36.26 > 94.0202 > 5 > 1 > 5.88e-03 g/l > escitalopram > 1 $$$$