24771368 -OEChem-10051722553D 51 54 0 1 0 0 0 0 0999 V2000 -6.4092 -3.5044 -0.7197 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 2.4933 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 1.2755 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -0.6045 0.1650 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2420 1.5596 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 0.4716 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -1.7746 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -2.5965 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6624 -1.3530 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -2.6544 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -1.0430 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 0.3589 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 0.0554 2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.6757 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 0.9632 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 1.9886 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.8321 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 2.8385 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.6783 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 2.6627 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 1.4719 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 0.0775 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 -1.0173 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -0.0378 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -2.2272 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -1.2477 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -2.3424 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.3635 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -3.5650 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -2.0706 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 -0.4528 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7685 -1.2825 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1892 -2.5866 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 -3.5144 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -1.8560 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4569 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.0956 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 0.6209 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -0.4174 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 0.6489 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 2.4371 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 2.0485 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 1.7943 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 0.3910 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 3.7620 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -0.1421 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 3.4379 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -0.9341 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 0.8113 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 -3.0797 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -1.3378 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END > DB12929 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IQOWHZHNGJXGHG-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=C(OC2=CC=C(C=N2)C(=O)N2CCCN(CC2)C2CCC2)C=C1 > InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2 > IQOWHZHNGJXGHG-UHFFFAOYSA-N > C21H24FN3O2 > 369.44 > 369.185255188 > 3 > 51 > 38.97036625869171 > 1 > 0 > 0 > 1 > 1-cyclobutyl-4-[6-(4-fluorophenoxy)pyridine-3-carbonyl]-1,4-diazepane > 3.55 > 3.108224983666667 > -3.26 > 0 > 4 > 1 > 8.271264201996658 > 45.67 > 102.27129999999998 > 4 > 1 > 2.05e-01 g/l > 1-cyclobutyl-4-[6-(4-fluorophenoxy)pyridine-3-carbonyl]-1,4-diazepane > 0 $$$$