124093 -OEChem-10061700043D 51 55 0 1 0 0 0 0 0999 V2000 1.9327 2.2912 -1.0057 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 1.1432 -2.0167 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.4481 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -2.7694 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 -1.6979 -0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 0.2488 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 1.0522 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -0.2645 -1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 2.4839 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 3.4140 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 3.0283 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -0.0175 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 0.7717 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -1.3509 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 0.1946 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 -0.4515 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -0.8818 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -1.6243 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -0.0133 0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7679 -0.2625 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -0.3635 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -0.6683 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.4285 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -0.1961 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -2.1893 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -0.5631 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 -0.3555 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.5654 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -0.8894 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 -0.5646 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 2.0413 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 2.8880 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 3.0233 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 4.4221 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 3.8144 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 2.4264 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 1.6591 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 1.0438 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -3.4560 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 -0.9860 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 0.7804 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -3.0363 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 -1.2119 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.6378 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -0.2644 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6419 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 -1.9558 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1840 -0.7092 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -0.6753 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 2.9722 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 -1.8096 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 51 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > DB06160 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NJDRXTDGYFKORP-LLVKDONJSA-N/SDF?record_type=3d > C[C@H]1NCC2=CC(=CC=C12)C1=CC=C2C(=O)C(=CN(C3CC3)C2=C1OC(F)F)C(O)=O > InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 > NJDRXTDGYFKORP-LLVKDONJSA-N > C23H20F2N2O4 > 426.42 > 426.139113458 > 6 > 51 > 42.389143292884185 > 1 > 2 > 0 > 1 > 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid > 1.71 > 1.6222796387144944 > -4.26 > 0 > 5 > 0 > 6.0503735569164645 > 8.879737479108723 > 78.87 > 110.36869999999999 > 5 > 1 > 2.32e-02 g/l > 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid > 0 $$$$