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Showing structure for CDB005947 (5-Acetyl-2-methylpyridine)
95292 -OEChem-10091922053D 19 19 0 0 0 0 0 0 0999 V2000 -2.7795 1.1282 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -1.2032 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 0.0593 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -0.0264 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 1.2489 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.1295 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 0.0627 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 -0.1015 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -1.2524 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 2.2131 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 2.1352 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.1014 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -1.1419 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 0.3861 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 0.3874 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 -1.8254 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -1.8257 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 -1.0376 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95292 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.06 11 0.15 12 0.15 13 0.15 2 -0.62 3 0.09 4 0.17 5 -0.15 6 -0.15 7 0.16 8 0.42 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 4 5 6 7 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> 2 > <PUBCHEM_CONFORMER_ID> 0001743C00000001 > <PUBCHEM_MMFF94_ENERGY> 25.1479 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411690010954880290 12032990 46 18412552015529305774 12897270 3 18409726279145867007 12932764 1 17313095345853937109 14128692 85 18341896345781571855 14325111 11 18410856585578567296 16945 1 18410573942238766404 193761 8 17546165199583474470 20201158 50 18408884031658938315 21040471 1 18338517572424799360 23235685 24 18410288099533536296 23402655 69 18268695123003594901 23552423 10 18333452057851933215 2748010 2 18266738158970782780 29004967 10 18409732845913524784 5084963 1 18270683176731817721 528886 8 18411131407534749153 > <PUBCHEM_SHAPE_MULTIPOLES> 194.94 4.74 1.43 0.6 0.25 0.05 0 -0.53 0 -0.33 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 401.837 > <PUBCHEM_SHAPE_VOLUME> 111.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005947 (5-Acetyl-2-methylpyridine)