Toggle navigation
Cannabis Database
Browse
Compounds
Protein Targets
Cannabis Cultivars
Pathways
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About Cannabis Compound Database
Statistics
FAIR Compliance
API Information
Wishart Research Group
Contact Us
Search
Showing structure for CDB005510 (2-dimethylamino-pyrazine)
23483 -OEChem-12282221103D 18 18 0 0 0 0 0 0 0999 V2000 -1.6685 0.0190 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.2079 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 1.1728 0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -0.0321 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.2203 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.1340 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 1.1372 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -1.1723 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.0030 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.6619 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 1.9631 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 1.0050 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -1.5517 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -1.9112 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -0.8751 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 2.0956 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.1165 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 0.0247 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23483 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.84 16 0.15 17 0.15 18 0.15 2 -0.62 3 -0.62 4 0.41 5 0.37 6 0.37 7 0.16 8 0.16 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 3 1 2 4 cation 6 2 3 4 7 8 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> 00005BBB00000002 > <PUBCHEM_MMFF94_ENERGY> 37.0256 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18336822099593064019 12897270 3 18410291436649207453 14325111 11 18410574011095497128 19973954 147 18408887338799632477 21040471 1 18340484594590139916 23402655 69 18198326382999604853 23552423 10 18259990357369032638 2748010 2 18411981360077222100 29004967 10 18342178847324096546 5084963 1 18341898553331452049 > <PUBCHEM_SHAPE_MULTIPOLES> 170.27 3.63 1.5 0.65 0.81 0 0 -0.07 0.01 0.18 0 0.07 0 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 342.91 > <PUBCHEM_SHAPE_VOLUME> 99.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005510 (2-dimethylamino-pyrazine)