57764686 -OEChem-12241702233D 58 61 0 0 0 0 0 0 0999 V2000 5.3047 4.0920 0.2028 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 -0.1963 1.1725 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0777 0.8221 0.3603 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3086 0.1090 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -1.6180 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 1.5819 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 0.2762 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 0.7140 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -0.6098 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 1.7519 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -0.3153 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -1.1200 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -2.0101 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.5537 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -3.4766 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.9414 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 1.0199 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.2196 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 0.6355 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.3226 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -2.9705 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -4.2551 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.2265 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.4669 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 1.9540 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 2.4351 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 2.9222 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 3.1627 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 1.1418 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -0.3227 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 1.9409 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 2.4377 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -1.5282 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -0.8986 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 1.3404 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.0834 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 2.5912 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 2.1153 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -2.3909 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -0.7768 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -3.8540 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.6312 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.3420 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -1.0579 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1703 0.8398 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 0.0636 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2739 1.6400 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -4.0836 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -5.3696 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 1.6765 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -2.5092 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -3.2415 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -5.0872 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -4.4498 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 0.9162 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 1.7786 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 2.6240 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 3.4887 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 M CHG 2 2 -1 3 1 M END > DBMET01893 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OTCKVXVFRUCJOH-UHFFFAOYSA-N/SDF?record_type=3d > CCN1(=O)CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1 > InChI=1S/C23H30FN3O/c1-2-27(28)15-13-26(14-16-27)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 > OTCKVXVFRUCJOH-UHFFFAOYSA-N > C23H30FN3O > 383.511 > 383.237290761 > 3 > 58 > 43.38420764994369 > 1 > 0 > 0 > 1 > 1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]-1lambda5-piperazin-1-one > 3.41 > 4.542861924000001 > -5.12 > 0 > 4 > 0 > 5.147991543914595 > 43.010000000000005 > 113.09979999999997 > 3 > 1 > 2.92e-03 g/l > 1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]-1lambda5-piperazin-1-one > 0 $$$$