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Showing structure for T3D3798: Bifenazate
176879 -OEChem-10191916243D 42 43 0 0 0 0 0 0 0999 V2000 3.5522 -1.2781 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 4.1243 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -0.0762 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 1.7287 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 0.6194 -0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 0.5579 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 1.7470 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 0.5527 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -0.6807 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 2.9465 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 1.7570 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 2.9514 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -2.5135 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -1.4413 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -1.1141 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.9331 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.5637 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -2.6353 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -2.3081 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -3.0686 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.2276 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 4.8555 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -0.3977 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 1.7787 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 3.8818 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.3659 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.5935 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -1.1183 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -0.5334 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -3.9288 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 -2.2483 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -2.9556 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -4.5191 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -3.2290 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -3.7237 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 0.4808 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -3.2276 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 -2.6457 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -3.9982 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 5.1758 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 4.2540 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 5.7439 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 23 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176879 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 38 9 21 58 44 19 59 28 37 17 39 32 10 52 30 53 5 8 16 46 13 62 29 36 3 25 60 35 49 34 42 14 6 61 26 41 48 55 2 47 50 40 22 11 18 31 45 23 51 20 4 7 24 57 15 56 33 12 43 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 0.08 11 -0.15 12 -0.15 13 0.28 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.78 22 0.28 23 0.15 24 0.15 25 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.52 5 -0.41 7 0.1 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 13 16 17 hydrophobe 6 6 7 8 10 11 12 rings 6 9 14 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0002B2EF00000001 > <PUBCHEM_MMFF94_ENERGY> 81.5253 > <PUBCHEM_FEATURE_SELFOVERLAP> 37.126 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18195532489308870094 107951 10 16454358923482979538 11014199 57 18337116670321056126 11578080 2 17201628077660945601 12107183 9 18270138880744906451 12363563 72 18409729603171446891 12553582 1 18338806730971661995 12788726 201 18047744897756753939 13140716 1 18341619161445561008 13533116 47 17837779194596687003 13785724 45 18269578129403731431 138480 1 14951528670711758690 14251757 5 17693110569624233654 14659021 117 18263637369320860810 14844126 61 18120934997493211818 14863182 85 17834392697975852712 14866123 147 18052258393352680315 15042514 8 18194972846432397649 15422964 175 18340195384224315884 16719943 64 17113541411760006510 17138139 8 15828872631430310359 17859628 97 16824180711758023778 19591789 44 17401488143653912465 19930381 70 18121500425690365259 20291156 8 18411703183688596878 20645477 70 17831568048698947383 20775530 9 18408604751389780730 21665056 4 17689434888861131132 21796203 349 18046654431583129714 2255824 54 17978793741725879405 23559900 14 18193262216756273257 23728640 28 17979077080850129139 314173 41 18410015472110451159 463206 1 18265050425871438515 5265222 85 17185615524652767644 5309563 4 18339366373911684659 5364581 5 18197757940204784658 58807428 26 17406004954770101433 59682541 52 17981016908069269887 613672 6 18338780304032985162 81228 2 18339068294659616073 9709674 26 18269549438847445266 > <PUBCHEM_SHAPE_MULTIPOLES> 425.18 7.53 6.24 1.08 3.66 4.93 -0.04 -10.79 -0.63 0.88 -0.69 -0.4 -0.44 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 896.092 > <PUBCHEM_SHAPE_VOLUME> 239.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3798: Bifenazate