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Showing structure for CDB005626 (2-methyl-1-azacarbazole)
12298349 -OEChem-12282221303D 24 26 0 0 0 0 0 0 0999 V2000 0.2277 1.5752 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 1.1097 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -0.5795 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.4953 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.7227 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -1.6197 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 1.3122 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 0.0687 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 -1.2756 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -1.0107 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.3488 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 0.4296 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 2.5837 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -2.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -2.5114 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 2.3707 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -2.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -1.7418 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 0.6668 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.0296 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 0.0275 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 1.5162 0.0002 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 15 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12298349 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 0.03 10 0.17 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 5 -0.15 6 0.11 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 2 3 6 7 10 11 rings 6 4 5 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00BBA86D00000001 > <PUBCHEM_MMFF94_ENERGY> 30.1299 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.647 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18411134723307504554 10608611 8 18410569608632933284 10967382 1 18410855438780140230 11132069 177 18411412934193466192 11471102 20 18410852157324704572 12032990 46 18410017632283802658 12251169 10 18412263930254755874 13221675 6 18409730659743658907 13296908 3 18335704974241356778 13380535 76 18411982463884245791 13571099 22 18341896281293810814 14115302 16 18041292014352879814 14144814 61 18411700980290824146 14325111 11 18410856581119972257 15196674 1 18410856589710023783 15219456 202 18410856598320960026 15442244 35 18267585693689254762 15536298 74 18343019999805594962 16945 1 18410575119133678020 17844478 74 17894916213295786245 18186145 218 17822286894427911766 19591789 44 15749530076983323464 200 152 17917423242202144351 20201158 50 18411982446746431670 20510252 161 18201156533917989601 20528008 55 18413666920124386481 20645477 70 18412543176244167167 21267235 1 18410865342948526442 21501502 16 18338796835319331334 23402539 116 18131060516322074893 23402655 69 18342168939230359189 23463225 33 18409448081239830590 23552423 10 18261111919511841662 23559900 14 18413669115501521218 2748010 2 18410576231583052774 3312278 4 18339366360872938170 34934 24 18411692210147005594 5104073 3 18410292544550375555 528886 8 18411414033721041650 53812653 166 18343015635939656360 69090 78 18342171172476196327 7364860 26 18343020038555610000 8809292 202 18261116295888688506 9709674 26 18411986887695526382 > <PUBCHEM_SHAPE_MULTIPOLES> 278.15 6.72 1.64 0.6 1.83 0.15 0 -0.23 0 -0.25 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.604 > <PUBCHEM_SHAPE_VOLUME> 146.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005626 (2-methyl-1-azacarbazole)