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Showing structure for CDB005727 (2,6-Dimethyl-1,8-naphthyridine)
594110 -OEChem-12282221443D 22 23 0 0 0 0 0 0 0999 V2000 1.4609 -1.0477 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -1.6005 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 0.6997 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -0.6652 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 1.0704 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.0971 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 1.6565 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -0.1039 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -1.2159 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 0.4545 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -0.5971 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.1222 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 2.7191 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 1.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 -2.0361 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 0.6406 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 1.3522 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 -0.3480 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -1.6916 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.2437 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.2435 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 594110 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.62 10 0.16 11 0.14 12 0.14 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.62 4 0.62 5 -0.15 6 -0.14 7 -0.15 8 0.17 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 1 3 4 7 8 9 rings 6 2 3 4 5 6 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000910BE00000001 > <PUBCHEM_MMFF94_ENERGY> 34.868 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.383 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18409164407192424304 10608611 8 18338512040433471865 11132069 177 18412819196691039280 11471102 20 18410569587363584941 12032990 46 18410581673185329874 12932764 1 17023452131583296329 13380535 76 18412263926223961447 13690532 89 18410009905653428906 14325111 11 18410293657147500705 14911166 2 18410575063193524004 14993402 34 18410575063193536828 15775835 57 18334298681705165437 16945 1 18410856546760201413 17844478 74 17895199904660309293 18511873 20 18411136939405121017 193761 8 17906453581768214692 20201158 50 18413390916841292814 20588541 1 18410859828157563070 20645476 183 17823999998190140166 21501502 16 18266740370847103373 23402539 116 18059564763951370093 23402655 69 18268413652427333573 23463225 33 18408322159942586442 23552423 10 18116995687653353396 23559900 14 18342179982139773316 2748010 2 18194683889195168532 369184 2 18272088344002193713 5084963 1 18343863324765299833 528886 8 18411414012066759675 53812653 166 18412821386981981040 63268167 104 18411423946326303809 69090 78 18272926137698149071 7364860 26 18270682112007748264 8809292 202 18260553350214345315 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 5.52 1.57 0.6 0.23 0.06 0 -0.23 0 -0.12 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 515.74 > <PUBCHEM_SHAPE_VOLUME> 130.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005727 (2,6-Dimethyl-1,8-naphthyridine)