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Showing structure for CDB005487 (N-Methylpyrimidin-5-amine)
23423585 -OEChem-12282221053D 15 15 0 0 0 0 0 0 0999 V2000 -1.9159 0.5177 -0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.0209 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -1.3411 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.2456 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 1.2472 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -1.0423 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -0.3709 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -0.2771 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.4931 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 2.2948 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -1.9104 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -0.6335 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -1.2867 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 0.1170 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -0.4880 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23423585 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.87 10 0.15 11 0.15 15 0.15 2 -0.62 3 -0.62 4 0.1 5 0.16 6 0.16 7 0.37 8 0.47 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 1 2 acceptor 3 2 3 8 cation 6 2 3 4 5 6 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> 01656A6100000001 > <PUBCHEM_MMFF94_ENERGY> 28.5394 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 20096714 4 18340764939816345956 21040471 1 18267302221505272060 23552423 10 18044383725012170166 29004967 10 18408604734124904969 > <PUBCHEM_SHAPE_MULTIPOLES> 149.69 3.28 1.31 0.6 2.02 0.04 0.01 0.22 0.29 -0.43 -0.01 0.04 0 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 302.873 > <PUBCHEM_SHAPE_VOLUME> 85.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005487 (N-Methylpyrimidin-5-amine)