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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3060: Phenindamine
11291 -OEChem-09042101313D 39 42 0 1 0 0 0 0 0999 V2000 2.4115 -2.3994 0.1224 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4213 0.0956 -0.9099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8753 -0.5518 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 0.3157 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -1.9864 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 1.5211 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.0458 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 1.6243 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4141 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -0.5354 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 2.6279 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 2.8353 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -3.7261 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -0.5218 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -1.1310 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 3.8514 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 3.9539 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 -1.1029 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -1.7123 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -1.6982 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.0612 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.6323 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -2.1278 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 0.7095 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -0.0834 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -1.2959 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -1.7601 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 2.5558 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 2.9264 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -4.0640 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -3.7422 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -4.4610 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.0602 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 -1.1431 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 4.7362 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 4.9168 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 -1.0914 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -2.1716 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -2.1495 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 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 M END > <PUBCHEM_COMPOUND_CID> 11291 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.81 10 -0.14 11 -0.15 12 -0.15 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.43 20 -0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 5 0.41 6 -0.14 7 0.14 8 0.03 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 5 2 3 4 6 8 rings 6 1 3 4 5 7 9 rings 6 10 14 15 18 19 20 rings 6 6 8 11 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00002C1B00000001 > <PUBCHEM_MMFF94_ENERGY> 55.5274 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.526 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18339920403217837567 10967382 1 18267295615914259668 1100329 8 17616805544413032345 11578080 2 16841871020677733353 11582403 64 16240607669906193269 11640471 11 17343237512758870153 116883 192 18267020548828171183 11725454 13 16670716814666651407 12506688 2 18334299781248759994 12553582 1 18412259553889297014 12788726 201 18047751499005391371 13134695 92 18410568517900871751 13140716 1 17979911932414267714 136203 1 17978794506250942811 13681431 1 18262812868068203308 138480 1 18411135878553525644 14178342 30 17831002534756143434 14790565 3 18121789597164587268 14844126 61 17906716021635460618 14866123 147 17328582822088844747 15042514 8 17834679296800490095 15309172 13 17617940674489631965 15927050 60 16898772688867712775 16945 1 18268991049679605558 1813 80 17987258710350232318 19049666 15 18187916335635118085 19591789 44 17688313803902647948 20157964 124 18123184878268840095 20645477 70 18119792845656746767 20739085 24 18264211494114599576 21524375 3 17120302845518719957 21731228 192 17330559155479025529 2255824 54 18124882510250144687 2334 1 18340199679302440366 23419403 2 17753574049332355404 23526113 38 18190436343113274799 23558518 356 17977097955857150062 23559900 14 17968372471854663037 23728640 28 17328301351111552970 2748010 2 18199451191757491356 3091708 16 9139736048526774496 31174 14 18191316077001448891 352729 6 17693653719387614510 3729539 64 17829922028474807884 3759504 43 17110178022838087646 3886686 26 16615573158128427064 474 4 17909833468175742169 495365 180 18052244391843489777 5309563 4 18411140212361150487 54173680 148 17979351963167967886 6443956 14 18408886243735790423 7364860 26 18193840572593465201 81228 2 18191024491207343664 8272917 22 18196660820319643775 8809292 202 17834955270166986678 9709674 26 17623560957193008718 9981440 41 17408469102562288072 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 5.58 4.85 1.04 4.31 2.86 -0.12 -4.9 -0.85 -3.83 -0.17 0.61 -0.16 0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 902.73 > <PUBCHEM_SHAPE_VOLUME> 216.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3060: Phenindamine