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 CDB005617 (3-vinyl-2-azanaphthalene)
18008341 -OEChem-12282221283D 21 22 0 0 0 0 0 0 0999 V2000 1.5831 1.1016 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 -0.6358 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7612 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -1.1396 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.4804 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 1.2868 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -0.2405 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 1.5687 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -0.9470 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 0.4334 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -0.7309 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 0.0224 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -2.2124 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.5615 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 2.3621 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 2.6525 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -1.6104 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.8458 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.8112 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -0.4557 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 1.1062 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18008341 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.62 10 -0.15 11 -0.18 12 -0.3 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 4 -0.15 5 -0.15 6 -0.15 7 0.34 8 0.16 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 6 1 2 3 4 7 8 rings 6 2 3 5 6 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0112C91500000001 > <PUBCHEM_MMFF94_ENERGY> 33.8506 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412820296197847000 11132069 177 18411133624017416192 12032990 46 18412269432287437446 13024252 1 16153430536850573907 13380535 76 18411418375885849351 14144814 61 18409446964406032386 14325111 11 18410575059178163716 14911166 2 18409720751749823605 14993402 34 18410571773274968391 15536298 74 18270682086274718296 15775835 57 18187929426236324873 16945 1 18410856542718422209 193761 8 17762056936038000610 200 152 17989194967775542647 20201158 50 18413107247152157127 20510252 161 18201158745683592320 20871998 184 18202003235206954231 21501502 16 18266745855636586253 23402539 116 18201710757040749055 23402655 69 18196354941671573933 23463225 33 18335701607371917078 23552423 10 18188771789587449005 23559900 14 18341891845558029534 2748010 2 18266454498003359517 3312278 4 18409450275699191091 528886 8 18411412891112021867 53812653 166 18341890762281921696 6333449 129 18341891874799763911 7364860 26 18197780118551074776 8809292 202 18188494691251472259 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 5.82 1.56 0.61 3.51 0.14 0 -0.56 -0.02 -0.55 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 527.549 > <PUBCHEM_SHAPE_VOLUME> 131.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005617 (3-vinyl-2-azanaphthalene)
