5379 -OEChem-10051719283D 49 52 0 1 0 0 0 0 0999 V2000 1.8058 -3.0140 0.0840 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 1.6316 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -2.5927 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -1.4815 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 0.3473 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 1.2219 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -0.4561 -0.1882 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6306 -0.2029 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 2.6496 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 3.6680 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 3.2922 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 0.1630 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 0.9336 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 0.3833 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.1678 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.6825 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -0.2155 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 0.5181 0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5738 -1.0669 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -0.3159 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -0.2880 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.4496 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -2.2347 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -1.9874 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 0.6544 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -0.4104 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 2.1029 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 2.9588 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 3.3490 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 4.6420 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 4.0567 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 2.7722 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 1.8124 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -1.1757 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.3950 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 1.5274 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -1.0405 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -2.1185 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -0.8432 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.6847 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -1.1376 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -3.2602 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 1.2139 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -0.3239 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 1.1938 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 1.8306 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.6873 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 3.1914 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -1.5972 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 49 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > DB01044 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUBOMFCQGDBHNK-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1 > InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) > XUBOMFCQGDBHNK-UHFFFAOYSA-N > C19H22FN3O4 > 375.3941 > 375.159434412 > 7 > 49 > 0.04343970985918488 > 38.29315036250336 > 1 > 2 > 0 > 0 > 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid > -0.23 > -0.618760840164058 > -2.77 > 0 > 0 > 4 > 0 > 5.493478194922758 > 8.816025532876665 > 82.11 > 98.82140000000001 > 4 > 1 > 6.31e-01 g/l > biotin > 0 $$$$