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Showing structure for CDB005395 (Trimethyl pyrimidines)
817251 -OEChem-12282220483D 19 19 0 0 0 0 0 0 0999 V2000 1.2035 -0.6910 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -0.6863 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6577 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 0.6622 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.3950 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -1.2902 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 1.3623 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.3716 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -2.7812 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.4783 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 1.9890 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 0.6475 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 1.9912 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.6598 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 2.0007 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 1.9986 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.1667 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -3.1741 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -3.1497 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 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 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 817251 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.62 10 0.15 2 -0.62 3 0.17 4 0.17 5 -0.15 6 0.48 7 0.14 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 1 2 6 cation 6 1 2 3 4 5 6 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> 1 > <PUBCHEM_CONFORMER_ID> 000C786300000001 > <PUBCHEM_MMFF94_ENERGY> 18.353 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10907711176567550572 16945 1 18050287260602612544 18185500 45 17402614043613508911 20871998 184 17767975590177251302 21040471 1 18410575123465750464 23552423 10 18123190104426088917 23552449 1 17763179541736614700 241688 4 16897364209707273664 2748010 2 18409736157301641959 29004967 10 17832148216843858217 > <PUBCHEM_SHAPE_MULTIPOLES> 175.25 2.62 2.55 0.6 0.02 2.04 0 -1.94 0 -0.02 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 355.549 > <PUBCHEM_SHAPE_VOLUME> 102.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005395 (Trimethyl pyrimidines)