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Showing structure for CDB005978 (6-METHYLQUINOLINE)
7059 -OEChem-09042105103D 20 21 0 0 0 0 0 0 0999 V2000 1.7510 1.2570 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -0.6258 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -0.2211 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.1075 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 1.6259 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 1.1472 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.4956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -0.7371 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 -0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.3835 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -2.1798 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 2.7023 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 1.8569 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -2.5736 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -0.9246 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -0.0217 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.6691 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.8372 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7059 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.62 10 -0.15 11 0.16 12 0.15 13 0.15 14 0.15 15 0.15 19 0.15 20 0.15 3 0.31 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 1 2 3 8 10 11 rings 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001B9300000001 > <PUBCHEM_MMFF94_ENERGY> 31.4133 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.254 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18342178894764064903 10857977 72 18411408510192522115 11206711 2 18335704888399825629 11471102 20 18410288125477316127 12032990 46 18410018749212832355 12897270 3 18409729551641953679 12932764 1 17275094033501296116 14325111 11 18410573972287869121 16945 1 18410856585435973604 17844478 74 18113345210607800073 193761 8 17762055441505458631 19973954 147 18339362946442496468 20201158 50 18407759248427794435 20645477 70 18411412900319622327 21040471 1 18410574006979728480 21501502 16 18338238154573932216 21501925 9 18336814325960903002 23402655 69 18267848529167544149 23463225 33 18408886221965424854 23552423 10 18261115132026033774 23559900 14 17334215629423446998 241688 4 18263645069558490008 2748010 2 18338795589768175157 369184 2 18410572851327570809 5084963 1 18271806800205779714 528886 8 18339637948877176906 > <PUBCHEM_SHAPE_MULTIPOLES> 221.39 4.46 1.66 0.61 1.05 0.2 0 -0.89 0 -0.09 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 484.706 > <PUBCHEM_SHAPE_VOLUME> 120.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005978 (6-METHYLQUINOLINE)