Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM022607: 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid
169721 -OEChem-10191918273D 26 27 0 0 0 0 0 0 0999 V2000 -4.2997 -0.1273 0.0165 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 1.2016 1.0994 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 1.1963 -1.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 2.9531 -0.0131 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 3.4042 -1.0839 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 3.3671 1.0962 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.3337 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -2.4541 -1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 0.9906 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -1.3431 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.3077 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.6611 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.9878 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 1.2912 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -2.6877 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.3490 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.9978 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -3.0127 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.3964 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.7415 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -1.9780 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -3.5027 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 0.6334 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -2.2696 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -4.0527 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.9993 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 169721 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.34 11 0.31 12 -0.14 13 0.09 14 0.17 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 1.16 2 -0.34 20 1.16 21 0.63 22 0.15 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.65 8 -0.57 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 21 anion 6 10 11 12 15 17 18 rings 6 9 10 11 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 000296F900000001 > <PUBCHEM_MMFF94_ENERGY> 51.3727 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.535 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17762905359614496086 10967382 1 18410856576824946510 11578080 2 17241860199709965102 11680986 33 18338801216228346723 12173636 292 17474387358050909613 12403259 226 18334571309629638103 12507560 14 18339919303721533595 12553582 1 18194686968882379222 12788726 201 18047197341483313498 13140716 1 18338516335474621306 14022347 108 18193289489725029178 14178342 30 18194954373477383976 14223421 5 18191872442511548963 14614273 12 17903627833048779775 14648413 74 18337955704708509578 14790565 3 18051715247430520836 14955137 171 18051724090641316755 15042514 8 16752121541836161938 15442244 35 18412265017029363251 16752209 62 17759236298108562862 16945 1 18194683906391323127 193761 8 18266741474643571063 19591789 44 16251393388868491790 20028762 73 15605417839941741662 20510252 161 17909260287668503962 20511035 2 18130779113853594270 20600515 1 18129103333931954274 20671657 1 18410864294928806189 20739085 24 18050036331375782928 21501502 16 18268144438906947743 21524375 3 17692535928468677682 2334 1 18410572902978331366 23366157 5 18042118920343461158 23402539 116 18054777395523873798 23419403 2 14436347158883741842 23558518 356 18046062932676330819 23559900 14 18270391823198691251 238 59 17902472014521105805 2748010 2 18411133619527672806 283562 15 17907296546747440074 3071541 12 18339366365410465972 3091708 16 9503108127731906034 34934 24 18410007724369510558 350125 39 18121787393586719283 352729 6 17328022578074952714 43471831 8 17832417979408121698 589210 1 18267022945414933239 5939293 188 18339922623556985255 7364860 26 18341053037764567334 74978 22 18411422825519382247 81228 2 17980768129986888682 90316 7 18047454652593975122 > <PUBCHEM_SHAPE_MULTIPOLES> 371.81 5.17 4.31 0.84 2.57 1.13 -0.03 -0.05 -0.02 -3.05 0.02 -0.16 0.12 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 825.944 > <PUBCHEM_SHAPE_VOLUME> 200 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM022607: 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid
