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 CHEM060557: Methyl 3-{[4-(trifluoromethyl)-2-pyrimidinyl]oxy}-2-thiophenecarboxylate
2796035 -OEChem-09192610533D 27 28 0 0 0 0 0 0 0999 V2000 3.5689 2.0516 0.5726 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 -0.0466 0.5126 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -1.3841 1.6488 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 0.7677 1.8961 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -0.4071 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -1.7887 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -0.6869 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -0.3077 0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -0.0764 -2.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.6638 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.5323 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 2.0052 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.1575 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -0.2573 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 2.8718 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 0.0348 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -0.2061 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.6422 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 0.0667 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -3.0333 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 2.3495 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 3.9473 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 0.1547 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 0.2132 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -3.0351 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -3.8333 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -3.2054 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2796035 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 34 38 48 47 2 35 33 17 46 18 37 12 42 11 50 45 31 4 49 16 3 15 29 39 44 28 30 20 25 19 26 27 14 32 13 21 23 41 7 10 24 6 40 5 9 8 43 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.08 10 0.06 11 -0.05 12 -0.15 13 0.17 14 0.7 15 -0.11 16 -0.15 17 1.16 18 0.81 19 0.16 2 -0.34 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.34 4 -0.34 5 -0.14 6 -0.43 7 -0.57 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 7 acceptor 1 8 acceptor 3 8 9 14 cation 5 1 10 11 12 15 rings 6 8 9 13 14 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 002AAA0300000001 > <PUBCHEM_MMFF94_ENERGY> 40.1912 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 18333455322459724961 11552529 35 18125446555811168867 11640471 11 17488467545000188296 11796584 16 16662030445379831954 12236239 1 17560793351129124886 12403259 118 17775295958654919577 12553582 1 18269828740898024822 12633257 1 18335699459719782730 12670546 56 17561070436744425288 12892183 10 18340495559647162073 13140716 1 18267854172712171322 13296908 3 17530957003566211756 13533116 47 18409736183778717499 13583140 156 18200598141304261705 14178342 30 17912625089612641954 14251751 18 16444174323801443378 14252887 29 18410005504008386986 14386348 63 17821443543255389010 14739800 52 16126945608430593640 15653759 3 17313374647698814261 15806764 133 17748821899678754637 15842332 3 17702932768428544580 173720 79 16988557988411038245 1813 80 18058741178513827494 18785283 64 18115873078240566492 19049666 15 17823960282421676100 20645477 70 18263903541033059974 20739085 24 18129670690706522038 21041028 32 18341331098316663456 212916 134 15338834235845740055 21427221 339 17774729683805940928 22094290 60 15864069845148921023 2255824 54 18270111444166595964 23175994 123 18335415708499627708 23184049 59 18202001006250679310 23526113 38 17898546736408650422 23557571 272 17095235900018237188 23559900 14 16660355982989843046 23598288 3 17202194317163436375 23598291 2 17845926446318092772 238078 22 13407376087342053041 2838139 119 18199459971235971757 3286 77 18261118495180579457 341906 21 15339113550464404850 3472631 163 15339113563407270905 474 4 18127400383589010728 5352402 22 18187651305492084882 573450 72 16630231571917711070 602551 16 16443060633990588192 6049 1 17822283595893080796 621550 5 17822301128091845652 633830 44 17842279448143866620 7097593 13 18272650160089660142 7615 1 17417516029510538644 77492 1 17560509698672521620 9862522 239 17488184786234665641 > <PUBCHEM_SHAPE_MULTIPOLES> 366.05 9.24 2.38 1.57 2.79 0.11 -0.46 2.14 3.42 -4.25 0.39 2.47 0.08 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.002 > <PUBCHEM_SHAPE_VOLUME> 207.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM060557: Methyl 3-{[4-(trifluoromethyl)-2-pyrimidinyl]oxy}-2-thiophenecarboxylate
