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 CDB005611 (3-propyl-2-azanaphthalene)
13977705 -OEChem-12282221263D 26 27 0 0 0 0 0 0 0999 V2000 0.9829 -1.4894 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 0.0849 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.1961 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 0.3416 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.5752 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 0.8575 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -0.7643 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -1.7415 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.5935 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.5862 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -1.0684 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 1.2725 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.0518 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.7715 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.9411 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 1.2062 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -0.5184 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 1.8791 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.7923 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -0.2687 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 1.4696 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 0.7738 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 2.6272 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -2.0969 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 2.0631 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.2931 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13977705 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 18 0.15 19 0.15 2 0.14 23 0.15 24 0.15 25 0.15 26 0.15 3 0.17 6 -0.15 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 9 hydrophobe 6 1 3 5 6 7 8 rings 6 5 7 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00D5486900000001 > <PUBCHEM_MMFF94_ENERGY> 29.462 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18340487751095924316 11132069 177 18409170999787901469 11401426 45 18410006650500605495 11543360 7 15769764762883799597 12119455 92 17346596374726366678 12251169 10 18259983795028275972 12346645 44 18341613676730119418 13024252 1 13117995604831643157 13214271 11 18413386553301992421 13380535 76 18409168796554334391 13897977 58 18262522606200497012 14325111 11 18410577249353008948 14614273 12 18187360979020346069 14897335 6 18410571743363294991 15219456 202 18201725011741987174 15536298 74 18340770325969508046 15775835 57 18411419488181749618 16945 1 18335996323759142695 17846911 113 18412261735552990824 18186145 218 17916880031818175564 193761 8 17617666896051773495 200 152 18272358794372771471 20510252 161 18343305842321239712 20645464 45 18202567293082329692 20645477 56 18272086136969362712 20645477 70 16916797240964018190 20871999 31 10519990356783874563 22485316 2 7925913673469212664 23402539 116 18339070588345861647 23402655 69 18268418050537037741 23463225 33 18187083931964870222 23559900 14 18343028753365728062 2748010 2 18192442870113588263 42 15 18186516584392296842 43471831 8 18260546688762585570 474 4 16735246065796404508 5104073 3 18265060132955450915 53812653 166 18343018882739714240 6333449 129 18341891904896170565 69090 78 18060697312056175862 7364860 26 18126003763229752494 90316 7 17676479515197484452 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 7.29 1.56 0.73 6.9 0.22 -0.01 -1.99 -1.57 -0.87 0.02 0.26 -0.03 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 560.247 > <PUBCHEM_SHAPE_VOLUME> 146.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005611 (3-propyl-2-azanaphthalene)
