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Showing structure for CDB005472 (3-(Aminomethyl)pyridine)
31018 -OEChem-10191919283D 16 16 0 0 0 0 0 0 0999 V2000 -2.8168 -0.0283 0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -1.2114 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.0131 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -0.0099 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.2156 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -1.1624 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 1.2061 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -0.0228 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.8619 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -0.8859 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 2.1653 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -2.1327 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 2.1312 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -0.0846 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 0.7900 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -0.8437 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31018 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.99 11 0.15 12 0.15 13 0.15 14 0.15 15 0.36 16 0.36 2 -0.62 3 -0.14 4 0.41 5 -0.15 6 0.16 7 -0.15 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 2 acceptor 6 2 3 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0000792A00000001 > <PUBCHEM_MMFF94_ENERGY> 16.1587 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18271514373020259679 20096714 4 18268986651780813500 21040471 1 18194959875456986412 23552423 10 17972604277609884806 29004967 10 18260829280393239553 5084963 1 18270951457600649981 > <PUBCHEM_SHAPE_MULTIPOLES> 154.67 3.11 1.31 0.7 1.56 0.01 0.01 -0.04 0.51 -0.54 -0.03 0.21 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 314.605 > <PUBCHEM_SHAPE_VOLUME> 88.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005472 (3-(Aminomethyl)pyridine)