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Showing structure for T3D1054: (4E)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine
73745069 -OEChem-10171906593D 27 28 0 0 0 0 0 0 0999 V2000 2.3594 1.7957 0.9928 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5810 1.0920 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -2.2066 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.8965 0.2751 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4868 -2.0795 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -0.5972 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 0.3248 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.0467 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -2.7388 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -0.9161 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 -0.1180 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 1.6793 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 1.2260 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 2.1262 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -0.4376 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -2.2402 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -2.6167 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -0.5861 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.8600 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -3.8152 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -2.6322 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -2.7975 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -0.8064 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 2.4075 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 1.5649 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 3.1749 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -0.9228 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 15 2 3 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 73745069 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.52 10 -0.04 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.05 2 -0.52 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.87 4 0.84 5 0.14 6 -0.14 7 -0.14 8 0.28 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 6 6 7 11 12 13 14 rings 7 3 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 046542AD00000001 > <PUBCHEM_MMFF94_ENERGY> 50.837 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.606 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18047752603165368645 10967382 1 18337953389852687413 12251169 10 18188481376936938834 12382932 28 18334863813839511915 13380535 21 18411146817993575094 13380535 76 18337949000338264007 13764800 53 18409735096465877465 13897977 150 18265892450314901653 14648413 74 17904482896417711937 15775835 57 18410016537241144168 16945 1 18338229483024321135 17804303 29 17974013846836799271 20510252 161 18198065978382874635 20528008 55 18409162204058986493 20871998 184 18338525247784837775 21501502 16 18410567358080496299 21524375 3 18412539886204207599 21639500 275 18050827945788664549 22112679 90 17405729441281856855 2334 1 18409446955842328597 23388829 49 17904760338346460671 23402539 116 18127682949566562087 2748010 2 18117850906258339087 44154327 71 18261683639583084605 458136 41 18267888102183630763 7097593 13 17969761022282128418 7364860 26 18053102826429602647 81228 2 17978216481068119322 > <PUBCHEM_SHAPE_MULTIPOLES> 286.99 4.99 2.7 0.85 0.87 1.1 0.02 -2.92 -0.75 -0.09 0.02 0.17 -0.13 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.296 > <PUBCHEM_SHAPE_VOLUME> 159 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1054: (4E)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine