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Showing structure for CDB005433 (5-methyl-1-propylpyrazole)
21859706 -OEChem-12282220553D 21 21 0 0 0 0 0 0 0999 V2000 -0.2012 0.2397 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 1.4492 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.1519 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.1719 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -0.7984 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.0680 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -0.2283 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -2.2109 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.1569 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.9997 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -0.7617 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 1.0970 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 -0.6557 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.8655 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 0.9035 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 0.0870 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -0.7388 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -2.4001 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -2.4958 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -2.8713 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 1.9652 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21859706 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 7 9 6 1 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 0.31 17 0.15 2 -0.71 21 0.15 3 0.26 5 -0.33 7 -0.15 8 0.18 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 6 hydrophobe 5 1 2 5 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 014D8D7A00000002 > <PUBCHEM_MMFF94_ENERGY> 2.4843 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18412259545425527658 12897270 3 18411983598135030372 13024252 1 14779266427504561829 14325111 11 18410012092018518964 15310529 11 16805311184985270153 16714656 1 18410012152042507593 20201158 50 17918277545588770694 20645464 45 17988060284259633760 20871998 184 18200038485121699606 20871998 22 17617378823794903891 21040471 1 18338506456996624987 23235685 24 18410289177391038069 23552423 10 18044091491242421372 29004967 10 16128657457270767424 369184 2 18272652350554499568 > <PUBCHEM_SHAPE_MULTIPOLES> 175.25 4.13 1.61 0.71 4.01 0.74 0 -0.6 0.6 -0.95 -0.04 0.12 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 345.373 > <PUBCHEM_SHAPE_VOLUME> 108.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005433 (5-methyl-1-propylpyrazole)