11567473 -OEChem-10051722013D 48 52 0 1 0 0 0 0 0999 V2000 1.3051 -3.0320 -0.3263 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -0.0678 1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -2.6469 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -1.6912 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 0.3711 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.5005 -0.0311 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3398 1.1671 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 0.1600 -1.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.6913 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 2.6041 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 0.2752 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5124 -0.6027 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7275 3.4625 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 3.6594 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -0.2304 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -0.5453 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -0.7091 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 0.1178 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 0.6120 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 -0.1214 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.3473 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -1.2124 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 0.8700 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -2.0135 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -2.2699 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -0.3519 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -1.5039 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 1.6464 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 -0.4852 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 2.8023 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 1.3275 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -1.6451 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 4.2385 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 3.0267 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 3.4704 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 4.5424 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 0.5220 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.1571 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -1.4303 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.3458 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.7437 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 1.6904 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 0.4531 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -1.1718 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 0.3436 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 1.7023 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -3.2948 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -1.8186 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 27 2 0 0 0 0 4 29 1 0 0 0 0 4 48 1 0 0 0 0 5 29 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 28 3 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 M END > DB09047 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FYMHQCNFKNMJAV-HOTGVXAUSA-N/SDF?record_type=3d > [H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O > InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 > FYMHQCNFKNMJAV-HOTGVXAUSA-N > C20H19FN4O4 > 398.394 > 398.139033271 > 8 > 48 > 39.74994819660739 > 1 > 2 > 0 > 0 > 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid > -0.59 > -1.0753612003166761 > -3.28 > 0 > 5 > 0 > 4.520373409118642 > 7.539196803096164 > 105.9 > 102.0759 > 3 > 1 > 2.08e-01 g/l > 7-[(4aS,7aS)-hexahydro-2H-pyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid > 0 $$$$