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 CDB006025 (2-propyl alpha-carboline)
66767588 -OEChem-12282222203D 30 32 0 0 0 0 0 0 0999 V2000 0.8629 1.5258 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 0.8955 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -0.6591 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -0.4743 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.6019 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.8993 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -0.2014 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 0.0541 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.7609 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -1.5142 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.2560 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 -1.3481 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 1.4415 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -0.8192 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 0.5548 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 0.5482 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 0.9488 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -0.7700 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 2.5245 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 -2.7757 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -2.3437 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -0.6389 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 1.0850 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -2.4219 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 2.5114 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -1.4895 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 0.9448 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 1.4598 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -0.2782 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 0.6871 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66767588 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 0.03 10 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 19 0.27 2 -0.57 20 0.15 21 0.15 24 0.15 25 0.15 26 0.15 27 0.15 5 0.11 6 -0.15 7 0.17 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 16 hydrophobe 1 2 acceptor 5 1 3 4 5 6 rings 6 2 3 5 7 9 10 rings 6 4 6 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 6 > <PUBCHEM_CONFORMER_ID> 03FACAE400000001 > <PUBCHEM_MMFF94_ENERGY> 29.1526 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18410860962329479785 10967382 1 18409724054585124086 11132069 177 18337941377003149330 11471102 20 18410004447039983806 12236239 1 17917710193515267383 12251169 10 18410855468723371149 13140716 1 18337388361003375674 13675066 3 18040714779348508405 13760787 5 18408598171557269239 15048467 5 17989203767936873784 15196674 1 18410572932911103774 15375462 189 18041549270161969770 15536298 74 18341608239892353270 16945 1 18336533972170908606 18186145 218 18411976966320429662 19141452 34 18342173388310270455 19784866 9 18341896255977759507 200 152 17917703634425200742 20645477 70 18410568453344870174 21267235 1 18336268942824759146 212847 35 18131070432921520065 21501502 16 18266454502319529966 23184049 59 18409451384006332215 23402539 116 17704065201402760589 23402655 69 18272928353642603198 23463225 33 18408316696960450910 23559900 14 18272366512655887792 2748010 2 18337104687541375630 335352 9 18411418406356549334 34934 24 18341044220444556998 4047638 21 18341896294474092266 42 15 18259704493035887811 42630746 31 18201160962266570495 5104073 3 18337101388753291922 602551 16 15864363496579456091 69090 78 18341324565338798119 8272917 22 18131074792318853662 > <PUBCHEM_SHAPE_MULTIPOLES> 319.31 9.87 1.56 0.73 8.05 0.24 0.03 -1.92 2.32 -0.74 -0.04 0.36 -0.01 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 705.262 > <PUBCHEM_SHAPE_VOLUME> 172.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB006025 (2-propyl alpha-carboline)
