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Showing structure for CDB006378 (2-(Methylamino)pyrazine)
16767478 -OEChem-12292206203D 15 15 0 0 0 0 0 0 0999 V2000 -1.8696 0.6062 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -1.0626 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.9784 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 0.2410 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.3536 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -0.3252 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.5729 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 2.2953 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -0.9925 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -0.9845 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 0.1583 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -2.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -0.5390 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16767478 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.87 10 0.15 14 0.15 15 0.15 2 -0.62 3 -0.62 4 0.41 5 0.16 6 0.37 7 0.16 8 0.16 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 3 acceptor 3 1 2 4 cation 6 2 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00FFD9F600000001 > <PUBCHEM_MMFF94_ENERGY> 27.5885 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 14325111 11 18410856594289795201 20096714 4 18411418444636500288 21040471 1 18266741466301218500 23552423 10 18117285748269916118 29004967 10 18335986384840738497 5084963 1 18412826880234661433 > <PUBCHEM_SHAPE_MULTIPOLES> 149.69 3.31 1.33 0.58 2.13 0.03 0 0.28 0 -0.43 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 302.271 > <PUBCHEM_SHAPE_VOLUME> 86.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006378 (2-(Methylamino)pyrazine)