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Showing structure for CDB005732 (Methylpteridinone )
23422173 -OEChem-12282221453D 18 19 0 0 0 0 0 0 0999 V2000 -3.1461 -1.1684 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 0.7071 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -1.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 1.1535 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -1.6704 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 1.3310 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 0.6067 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.8678 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 2.8310 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -0.6724 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.1339 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 1.2899 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 3.1939 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 3.2873 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 3.1938 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.6823 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -1.7339 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 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 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23422173 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 0.84 11 0.39 12 0.39 13 0.37 17 0.06 18 0.06 2 -0.54 3 -0.66 4 -0.62 5 -0.66 6 -0.03 7 0.19 8 0.65 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 2 3 6 7 8 10 rings 6 4 5 7 8 11 12 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> 4 > <PUBCHEM_CONFORMER_ID> 016564DD00000001 > <PUBCHEM_MMFF94_ENERGY> 30.5211 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.608 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18337677403817742772 12032990 46 18337961180791844315 12423570 1 14943045642166450639 12897270 3 18410292501727276286 13380535 76 17835512730935854389 161256 15 18341895207826332340 16945 1 18194401082862979076 193761 8 18050286959912833735 19973954 147 18339080363538199342 20871998 184 18201717301869385590 21040471 1 17834394519125869060 21501502 16 18337957770824746392 2334 1 18410575106333152673 23552423 10 18260833665744791742 23559900 14 17478895983734983270 241688 4 18410013212831033697 2748010 2 18411415103083450333 5084963 1 18201156559782394330 528886 8 18267581484510625834 > <PUBCHEM_SHAPE_MULTIPOLES> 221.16 3.69 2.32 0.58 0.32 1.24 0 -1.24 0 -0.73 0 0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 480.65 > <PUBCHEM_SHAPE_VOLUME> 119 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005732 (Methylpteridinone )