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 CDB006384 (2-Ethyl-1-methylpyrrole)
529076 -OEChem-12292206223D 19 19 0 0 0 0 0 0 0999 V2000 -0.4665 -0.7815 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 0.3448 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 0.2852 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 1.4350 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.4269 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 0.9467 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 0.3392 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -2.1426 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.6115 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.1350 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 2.4697 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -1.1718 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 1.5317 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 1.2608 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 0.3098 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -0.5065 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -2.8242 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 -2.3721 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -2.2377 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 529076 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 0.05 11 0.15 12 0.15 13 0.15 2 -0.33 3 0.18 4 -0.15 5 -0.3 6 -0.15 8 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 7 hydrophobe 5 1 2 4 5 6 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> 1 > <PUBCHEM_CONFORMER_ID> 000812B400000001 > <PUBCHEM_MMFF94_ENERGY> 3.6936 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18409455816270241364 18185500 45 17900824056727993910 20645464 45 18131346432284257576 20871998 184 18127697247412229622 21040471 1 18410583859334077252 23552423 10 18188219697332723894 369184 2 18201429298785075344 5084963 1 18201168671495197404 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 2.77 1.7 0.73 1.29 0.89 -0.01 -0.67 -0.52 -0.34 0.05 0.21 -0.05 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.974 > <PUBCHEM_SHAPE_VOLUME> 97.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB006384 (2-Ethyl-1-methylpyrrole)