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Showing structure for CDB005599 (Trimethylisoquinoline)
59961835 -OEChem-12282221243D 26 27 0 0 0 0 0 0 0999 V2000 -1.6875 1.2604 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -1.0668 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -0.0578 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 1.0395 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.3921 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 3.0577 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 0.0707 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -2.7362 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 2.0830 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -3.0055 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -2.6560 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -3.0051 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -0.9541 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.5233 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -0.9541 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 3.3503 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 3.6260 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 3.3501 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -2.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 0.3705 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 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> 59961835 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.62 10 0.14 11 0.14 12 -0.15 13 -0.15 14 0.15 15 0.15 25 0.15 26 0.15 4 -0.14 5 0.17 6 0.17 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 1 2 3 4 5 6 rings 6 2 3 7 8 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> 1 > <PUBCHEM_CONFORMER_ID> 0392F1EB00000001 > <PUBCHEM_MMFF94_ENERGY> 42.4314 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.25 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410855507378102790 11206711 2 18193561068922367308 12032990 46 18410018732011877163 12382932 28 18339920519212960018 12423570 1 7846736706901720036 12524768 44 18342744009059328102 13140716 1 17978511158884957625 14648413 74 18048033261987309009 16945 1 18410575106180139396 17990270 104 18121497122538273890 193761 8 17762337315787533767 20510252 161 18199464372769594848 20511035 2 17913487110643827957 20588541 1 18412547625719164898 20871998 184 18200871755984411862 21501502 16 18266744567388880072 2334 1 18050567648979029538 23402539 116 18271230651939417575 23419403 2 16114503555797917055 23463225 33 18409167714227551690 23552423 10 17976821213723435447 23559900 14 18342459215222514332 241688 4 18410572911546849016 2748010 2 18338233739505853045 5084963 1 17986385594722083946 528886 8 18339637940392808810 53812653 166 18198902706953366136 7364860 26 17981045528733835993 81228 2 18338524027734375728 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 4.07 2.73 0.61 0.26 1.06 0 -1.16 0 0.26 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 570.679 > <PUBCHEM_SHAPE_VOLUME> 144.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005599 (Trimethylisoquinoline)