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Showing structure for CDB005452 (3-Acetyl-5-methyl-pyridine)
577569 -OEChem-12282220583D 19 19 0 0 0 0 0 0 0999 V2000 -2.3101 -1.5615 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 1.8188 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.0407 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.4931 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -0.9068 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -0.3590 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 -1.4818 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.6950 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -1.9695 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 2.1821 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 1.2544 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -2.3544 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -1.0514 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -1.8154 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 1.3091 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 1.3096 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 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> 577569 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <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 -0.14 5 -0.15 6 0.42 7 0.16 8 0.16 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 4 5 7 8 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> 0008D02100000001 > <PUBCHEM_MMFF94_ENERGY> 25.7499 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18336263431669243778 12932764 1 17631453534829081161 14128692 85 18410580578237538950 14325111 11 18410856598516112769 16945 1 18338517417610771908 17990270 104 18337389447608930922 193761 8 14447688239214170951 19973954 147 18337674225684491465 20201158 50 18338795611274958863 20871998 22 18199193888709321822 21040471 1 17978510059315352580 23402655 69 18341317930410898189 23552423 10 18261677063956102967 2748010 2 18410291449328394007 29004967 10 18409730694192944760 63268167 104 18411425024389494857 > <PUBCHEM_SHAPE_MULTIPOLES> 194.94 4.21 1.73 0.6 0.99 0.22 0 -1.12 0 -0.36 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 402.25 > <PUBCHEM_SHAPE_VOLUME> 112.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005452 (3-Acetyl-5-methyl-pyridine)