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 CDB005551 (2-Methyl-1,5-naphthyridine)
589033 -OEChem-12282221163D 19 20 0 0 0 0 0 0 0999 V2000 -1.0576 1.0929 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -1.2468 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 0.6109 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 0.2065 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -1.6356 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.1596 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.4817 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 0.7695 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 1.0057 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.3604 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -2.7108 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -1.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 2.5568 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 1.8643 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 0.4424 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 0.4433 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 1.6846 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.7953 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 589033 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.62 10 -0.15 11 0.16 12 0.15 13 0.15 14 0.15 18 0.15 19 0.15 2 -0.62 3 0.31 4 0.31 5 0.17 6 -0.15 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 1 3 4 5 6 7 rings 6 2 3 4 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0008FCE900000001 > <PUBCHEM_MMFF94_ENERGY> 30.5986 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.334 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18338511941975940533 13380535 76 18411415124484700007 14325111 11 18410855481808895489 15775835 57 18408327700107623932 16945 1 18410575058924943142 17844478 74 17968106317374605801 193761 8 17834394905646506469 19973954 147 18337956821325763588 20201158 50 18412825759327422358 21040471 1 18338799030110793088 21501502 16 18338232785870093478 23235685 24 18411412908302505353 23402655 69 18341881962680188821 23463225 33 18335416833849767170 23552423 10 18189334735261811726 23559900 14 18342748429788490308 241688 4 17260194293819980362 2748010 2 18338800142428227583 369184 2 18340486758952989771 5084963 1 18201717319086073905 528886 8 18411132541353328809 53812653 166 18342734152315066816 63268167 104 18411704265956662409 > <PUBCHEM_SHAPE_MULTIPOLES> 216.41 4.37 1.65 0.6 1.03 0.2 0 -0.94 0 -0.05 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 474.141 > <PUBCHEM_SHAPE_VOLUME> 116.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005551 (2-Methyl-1,5-naphthyridine)