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Showing structure for CDB005544 (3-Methylcinnoline)
575522 -OEChem-12282221143D 19 20 0 0 0 0 0 0 0999 V2000 0.6340 1.5943 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 1.1035 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -0.6291 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -1.1255 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.2263 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -1.4859 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 1.2647 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 0.4140 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -0.7106 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -2.1950 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -2.5658 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 2.3402 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -1.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 0.8302 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.3154 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -1.3148 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 0.1277 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 575522 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.31 10 -0.15 11 0.14 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.31 4 0.31 5 -0.15 6 0.17 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 4 5 6 rings 6 3 4 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0008C82200000001 > <PUBCHEM_MMFF94_ENERGY> 30.7845 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.18 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340195354006596770 11206711 2 18335698321547732917 12032990 46 18411144627460248134 12897270 3 18410291415047848327 13024252 1 16153714197817990651 14128692 85 18411984697245711996 14325111 11 18410855477355666144 16945 1 18410575063272657959 17844478 74 18040726878582624153 193761 8 17762056940317189122 19973954 147 18337955700413243305 20201158 50 18413107234203984239 20871998 184 18202003261061342415 21040471 1 18338798901246027905 21501502 16 18339082704089738309 23402539 116 18201990007161044869 23402655 69 18123733280999374717 23463225 33 18335981965715282978 23552423 10 18188772876029558575 23559900 14 18269836424895080670 2748010 2 18266457787784680557 369184 2 18411135848662834379 5084963 1 18272088318184936835 528886 8 18339355279978575299 7364860 26 18198344150983856752 > <PUBCHEM_SHAPE_MULTIPOLES> 216.41 4.5 1.6 0.6 1.67 0.14 0 -0.66 0 -0.28 0 -0.02 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 471.281 > <PUBCHEM_SHAPE_VOLUME> 117.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005544 (3-Methylcinnoline)