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 CDB005870 (4H-Cyclopenta[d e f] phenanthrene)
9147 -OEChem-10091910083D 25 28 0 0 0 0 0 0 0999 V2000 0.6749 -0.0319 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.0318 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.3249 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -1.3248 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 1.1325 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 1.1326 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.5196 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.5197 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.3513 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 0.9276 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 0.9277 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -0.3852 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -0.3851 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.9102 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9106 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -2.5164 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -2.5164 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 3.3007 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 3.3008 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 1.7758 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 1.7759 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -0.5202 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -0.5201 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 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 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9147 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.29 4 -0.14 5 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 5 1 2 3 4 5 rings 6 1 2 6 7 10 11 rings 6 1 4 6 8 12 14 rings 6 2 5 7 9 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000023BB00000001 > <PUBCHEM_MMFF94_ENERGY> 61.0076 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410851062081988485 10967382 1 18410575131923608391 11132069 177 18412538791055690376 11471102 20 18410288116987608319 12032990 46 18410581681733163875 12382932 28 18411978061610975616 12423570 1 14799290333784886742 13140716 1 18410855417189045315 14614273 12 18043806485691953933 15196674 1 18410855464423142084 15536298 74 18271807947394642160 16945 1 18410856555344867748 193761 8 17689998938130761031 20510252 161 18272368620894389584 20588541 1 18410858758663045132 21267235 1 18410583880756536359 21501502 16 18410857654856450050 22721475 48 18410578387493039972 22802520 49 17842008688672313422 2334 1 18410574019516477255 23402539 116 18342444933491215966 23419403 2 16042444870621855731 23463225 33 18408322176969377394 23559900 14 18270399387691030478 238 59 15660250883728066061 25 1 18045484340984618381 2748010 2 18410854364911501439 335352 9 18050567339635772685 528886 8 18411414007745444602 53812653 166 18342735264679882952 63268167 104 18411704309085696409 7364860 26 18198061593385152792 8809292 202 18261117373935990331 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.62 2.55 0.62 0 0.44 0 -0.65 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 727.368 > <PUBCHEM_SHAPE_VOLUME> 141.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005870 (4H-Cyclopenta[d e f] phenanthrene)