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Showing structure for CDB000097 (Diethylamine)
8021 -OEChem-10042218443D 16 15 0 0 0 0 0 0 0999 V2000 -0.0004 -0.3186 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 0.5076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 0.5073 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.3483 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.3480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 1.1597 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.1470 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 1.1462 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.1602 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.9224 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -0.9963 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -0.9813 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.2872 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -0.9804 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.9967 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 0.2878 0.0167 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 10 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8021 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 10 0.36 2 0.27 3 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 cation 1 1 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00001F5500000001 > <PUBCHEM_MMFF94_ENERGY> -8.1099 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295289438865337920 16714656 1 18407760339343959551 20096714 4 18410575123470973256 29004967 10 16271931514545657006 5460574 1 9223232944460240128 > <PUBCHEM_SHAPE_MULTIPOLES> 97.92 3.74 0.77 0.6 0 0.04 0 -0.62 0.01 0 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 159.604 > <PUBCHEM_SHAPE_VOLUME> 69.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000097 (Diethylamine)