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Showing structure for CHEM044826: 7-chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
57338 -OEChem-10101915593D 31 33 0 0 0 0 0 0 0999 V2000 0.4606 -4.6728 -0.1530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -3.7781 0.1122 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9547 -0.1228 0.0612 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 1.2265 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 3.6455 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 4.3858 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 0.4454 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -0.6537 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.4088 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 0.2996 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 1.7333 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 0.9839 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 2.0693 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -1.9955 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -1.4623 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -3.0453 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -2.7793 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.2948 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 0.1603 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 3.4902 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 0.1522 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 0.0179 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 0.0138 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 2.4991 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -2.2347 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -1.2751 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.4009 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.1615 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 0.1488 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 -0.0900 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 4.5873 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 23 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57338 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 10 0.1 11 -0.05 12 0.47 13 0.03 14 -0.15 15 -0.15 16 0.18 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.71 21 -0.15 22 -0.15 23 0.19 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.3 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 13 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 20 anion 6 10 18 19 21 22 23 rings 6 7 8 9 11 12 13 rings 6 8 9 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000DFFA00000001 > <PUBCHEM_MMFF94_ENERGY> 74.3941 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.09 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122344575521076362 10693767 8 18130510751739268782 10967382 1 18410853248636911142 1100329 8 18267582588813041064 11582403 64 16596406278327545405 12107183 9 17982178812591580137 12236239 1 17775287183852110421 12553582 1 18123193406934614806 12730499 353 18263654016618705345 12788726 201 17253426804124887019 13004483 165 17690549793962925947 13009979 54 17774167768865830955 13134695 92 18336544902419649911 13140716 1 18123182669948716376 13533116 47 18412547618141918027 13583140 156 16518460794753434672 13785724 45 17767701460096270375 138480 1 18338516313952019310 13911987 19 18190486933797019726 13955234 65 18410858793576710993 14251757 5 16109252919429517734 14790565 3 18338250352851765476 14844126 61 16821926721353275811 16087824 20 17329710916967166173 16945 1 18410292544793324988 17138139 8 17340376609352810183 17818456 19 17414726371644210209 1813 80 17985840232638881454 19427546 62 18192993949051696685 19591789 44 18049449432900671686 20645477 70 18334287644161603467 20739085 24 18340775819037085242 21041028 32 18122350072930937568 21049683 271 18188506699858212684 21197605 99 17975143342470546011 2255824 54 18412547617160794479 2334 1 17761490696456453484 23558518 356 17839448230986291926 23559900 14 18409444761636422867 238 59 17829847145049335485 23845131 108 18120651598555567115 23929065 36 16831204989295713384 2748010 2 17975703006330113564 283562 15 17976826381086706938 3060560 45 18410856590026450756 3091708 16 9183119466091900696 3178227 256 18336561511190169488 350125 39 17905050609474163736 352729 6 18124597745623767466 3886686 26 17550069978166160440 458136 41 18264779920319621645 474 4 18341050825888285849 495365 180 18338790242998635073 5309563 4 18194402191234294339 59025328 239 17479968122801984935 6025842 7 18411415155261270567 633830 44 18129397049523676413 6443956 14 18264770956691122533 7364860 26 18410012130425239813 81228 2 17398941687767420008 8272917 22 18412267237891465189 9709674 26 18334297552883316131 9777508 108 17476357678592871425 > <PUBCHEM_SHAPE_MULTIPOLES> 438.06 7.39 5.37 0.89 10.96 0.46 0 0.4 0.19 -7.4 -0.19 0.83 -0.06 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 964.156 > <PUBCHEM_SHAPE_VOLUME> 236.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044826: 7-chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
