16737780 -OEChem-05201910333D 65 67 0 1 0 0 0 0 0999 V2000 -0.1857 1.9665 -3.2492 F -1 0 0 0 0 0 0 0 0 0 0 0 -3.1358 2.7443 1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 2.1022 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.7522 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 1.7265 -1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -3.0257 0.4379 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1349 -2.0652 -0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -3.5433 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.8521 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -2.5163 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -4.0611 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -0.7962 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -1.1260 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -3.7613 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -3.6813 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 0.5080 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -0.1391 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.4811 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 1.1585 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -3.3274 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.8624 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 0.3517 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 2.9920 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 2.8652 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 1.5941 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.2374 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 1.3653 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 2.7222 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6078 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 1.2436 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 2.2196 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 1.6234 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -4.4673 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -3.7818 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.3887 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -2.1442 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -2.4831 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 -2.8383 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -4.2103 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -5.0263 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -4.5607 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -2.8383 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -4.6423 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -2.9262 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.6992 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.3849 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -4.0891 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -3.2997 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -2.0772 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 2.4006 3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 2.8558 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 4.0450 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 3.4245 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 2.2125 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 3.5761 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -0.7118 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 3.6980 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 3.4946 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 0.8805 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 0.5485 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 2.2065 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 1.9581 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 3.3095 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 1.9999 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.5308 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M ISO 1 1 18 M END > DB14900 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QVRVXSZKCXFBTE-KPVNRNJOSA-N/SDF?record_type=3d > COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OCC[18F])C=CC(C)=C3)CCC2=C1 > InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/i26-1 > QVRVXSZKCXFBTE-KPVNRNJOSA-N > C25H33FN2O4 > 443.55 > 443.244970218 > 5 > 65 > 50.47402401407184 > 1 > 1 > 0 > 1 > N-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-[2-(¹⁸F)fluoroethoxy]-5-methylbenzamide > 3.54 > 3.6492880863333332 > -4.81 > 1 > 3 > 1 > 14.20156996499666 > 8.00063306728683 > 60.03 > 124.51539999999999 > 11 > 1 > 6.91e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$