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Showing structure for CHEM017610: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
9934458 -OEChem-10201901383D 48 50 0 0 0 0 0 0 0999 V2000 0.9420 -1.6905 0.9174 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -2.4612 -0.3377 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 1.7084 0.4463 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4452 -0.3595 -0.2423 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 1.0993 1.1517 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 1.3903 -0.9878 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 3.2073 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 4.9698 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 5.4289 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -3.6084 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -3.0726 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -3.1467 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -3.9813 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -2.4182 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -1.6977 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -0.7530 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.3549 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.3161 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -2.3822 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 0.0220 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -0.3031 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.9077 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -5.2951 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 0.3811 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -1.6847 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.2057 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 1.1272 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.1752 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 0.4394 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 3.4486 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 4.7160 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -4.1917 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -2.6439 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 0.2797 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -3.4590 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 -0.3999 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -5.9404 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 -5.1791 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -5.8067 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 -2.2353 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -0.7992 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 1.5455 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 3.0439 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 2.5196 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 1.6062 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 3.5653 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 2.6278 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 5.7932 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 24 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 48 1 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9934458 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 51 42 58 46 50 56 25 77 38 9 45 5 83 53 70 39 37 4 20 31 75 82 27 21 36 79 32 63 69 26 60 68 76 6 67 16 59 30 23 10 7 40 49 73 78 19 72 47 33 62 14 48 28 43 13 15 52 18 29 41 35 81 61 65 8 64 22 80 12 55 44 34 71 66 2 17 24 74 11 3 57 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 0.08 23 0.18 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.34 31 0.66 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 31 anion 5 1 10 11 13 14 rings 6 15 18 19 21 24 25 rings 6 16 17 20 22 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 0097967A00000001 > <PUBCHEM_MMFF94_ENERGY> 68.1721 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.66 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 18123459751532475608 12925494 130 18337671894113667297 12978246 48 18120935276417633224 1361 2 18410289255022176883 13965767 371 17824808182581444980 14790565 3 18123476244085962387 15082195 135 18266722757972738919 15320467 1 18410293622587659620 15322535 138 17618499226048720313 15483637 11 17688873029824212796 16992727 255 17899156059736430124 18681886 176 18412258433209333530 19930381 70 18408885169819730685 21344244 78 17753589275066007330 22113638 7 18266170820030146936 23559900 14 18199761382553422292 474 4 18113905948221281411 4760202 170 18264755599091378725 513532 50 18273502265007140182 5776283 40 17759828200848185244 653340 110 17978500945964398096 > <PUBCHEM_SHAPE_MULTIPOLES> 593.98 10.71 7.42 1.17 16.73 4.43 -0.09 1.19 -0.26 -5.59 0.59 -1.11 0.4 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.694 > <PUBCHEM_SHAPE_VOLUME> 339.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017610: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid