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Showing structure for CDB005531 (1-methylbenzimidazole)
95890 -OEChem-12282221123D 18 19 0 0 0 0 0 0 0999 V2000 1.5642 0.3723 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 -1.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.4265 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -0.9073 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 1.4950 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -0.9450 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.2117 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.4961 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 1.1737 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.1549 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.5265 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.2629 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -2.2407 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.1338 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 2.0887 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 2.0895 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 1.9740 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -0.3732 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95890 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.05 10 -0.15 11 0.15 12 0.15 13 0.15 17 0.15 18 0.15 2 -0.57 3 -0.15 4 0.23 5 -0.15 6 0.04 7 -0.15 8 0.26 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 1 2 6 cation 5 1 2 3 4 6 rings 6 3 4 5 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0001769200000001 > <PUBCHEM_MMFF94_ENERGY> 17.1344 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.33 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12496827128752043950 12524768 44 18410296874056757111 12897270 3 18410856581151653421 16945 1 18266741272827210631 18185500 45 18411135878785666743 19973954 147 18339081484319065177 21040471 1 18410575132087060740 23552423 10 18334859385380271327 241688 4 17043735608565332811 2748010 2 18410295825915899415 29004967 10 18261118503686072667 369184 2 16226316118530639473 5084963 1 18129376012456849075 > <PUBCHEM_SHAPE_MULTIPOLES> 195.83 3.31 1.82 0.6 0.17 0 0 -0.67 0 0.3 0 -0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 427.874 > <PUBCHEM_SHAPE_VOLUME> 109.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005531 (1-methylbenzimidazole)