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Showing structure for CDB005616 (6-Azaindole)
9219 -OEChem-12282221283D 15 16 0 0 0 0 0 0 0999 V2000 1.5330 1.1273 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 0.6788 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.7210 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 0.6741 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -1.0896 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 0.0680 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -1.4345 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 1.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.6733 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -2.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 2.1003 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.2319 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -2.5178 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 2.4503 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 -1.1595 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9219 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 0.03 10 0.15 11 0.27 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.62 4 -0.15 5 -0.15 6 -0.3 7 -0.15 8 0.16 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 2 3 4 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000240300000001 > <PUBCHEM_MMFF94_ENERGY> 14.3882 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.469 > <PUBCHEM_SHAPE_FINGERPRINT> 16945 1 18410855464475928582 18185500 45 18266457796406387055 21040471 1 18338798905567336480 23552423 10 18260833704426007598 2748010 2 18410573998057465199 29004967 10 18262242225849388850 369184 2 18410849958312037474 5084963 1 18272369745843121651 > <PUBCHEM_SHAPE_MULTIPOLES> 175.25 2.95 1.52 0.6 0.26 0 0 -0.03 0 -0.21 0 0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 387.784 > <PUBCHEM_SHAPE_VOLUME> 95 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005616 (6-Azaindole)