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Showing structure for CHEM044822: (2RS,3RS)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-[(1H-1,2,4-triazol-1-yl)methyl]oxirane
14424947 -OEChem-10101916003D 36 39 0 1 0 0 0 0 0999 V2000 -2.5137 -1.1214 2.5415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 4.5858 -0.1142 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -1.7363 -1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -1.2255 0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1220 0.7568 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -1.2397 -0.8555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -1.0241 0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8264 -1.8367 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5696 -1.5987 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 0.4631 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.2144 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 1.2211 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 1.0976 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -0.8548 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -0.9786 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 2.6137 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 2.4903 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -1.8903 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 -0.2705 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -0.3946 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 3.2484 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -0.0406 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -0.1723 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -2.7984 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -2.6961 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -1.2785 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7420 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.5283 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -1.2503 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 3.2042 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 2.9848 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -2.8089 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 0.0117 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 -0.2168 -2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6169 0.4140 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.5932 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14424947 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 14 3 16 5 15 6 8 7 4 12 2 10 9 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.03 11 -0.03 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 0.37 24 0.1 27 0.15 28 0.15 29 0.15 3 -0.3 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.31 5 -0.71 6 -0.57 7 0.09 8 0.08 9 0.35 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 3 4 6 18 cation 3 5 6 23 cation 5 4 5 6 18 23 rings 6 10 12 13 16 17 21 rings 6 11 14 15 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00DC1B7300000001 > <PUBCHEM_MMFF94_ENERGY> 45.557 > <PUBCHEM_FEATURE_SELFOVERLAP> 33.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17603298289470102203 104564 63 18267582399333320013 11578080 2 13915187731421364212 12166972 35 17917422164560998255 12633257 1 18047228308260562267 12788726 201 18189327975188970896 13004483 165 18267015064091741106 13009979 54 17632303423121507867 13132413 78 18413672400455527673 13134695 92 18410568509268777909 133893 2 17611718478000230078 13911987 19 18261689137552881854 14170010 4 18341324578861619979 14251757 17 17240481420523398396 14347332 77 18125722288854584790 14955137 171 18269855218785946043 15238133 3 18191330216271014641 15849732 13 18060424599477341527 1601671 61 18413103940011417503 17349148 13 17418098758215755799 17357779 13 18341602685898317900 17980427 23 15626506120420369041 1813 80 18200609028708811934 18769570 83 18114733833305670245 18785283 64 17972046004691160969 18981168 100 17827071020276529375 20197701 30 9367343704488143436 20600515 1 18272664458231038950 21033648 29 17917700284857301155 21041028 32 18337686260262223081 21285901 2 17988363642005430262 21330990 113 16629973126866741718 22224240 67 8214133075979366607 23175994 123 18335427859046679171 23419403 2 16808739556936126784 23558518 356 17612868197590455322 266924 87 18122624951123160262 350125 39 18048319139448422883 465052 167 13254505530712459399 57100710 210 14692560031702588935 70251023 43 18051969217183882691 7164475 11 18122054313521111662 81228 2 18118406137870666688 > <PUBCHEM_SHAPE_MULTIPOLES> 447.11 7.53 3.35 1.64 0.94 4.86 0.42 -4.27 -1.28 1.78 0 -1.36 -0.21 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 977.313 > <PUBCHEM_SHAPE_VOLUME> 245.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044822: (2RS,3RS)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-[(1H-1,2,4-triazol-1-yl)methyl]oxirane
