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Showing structure for CDB005393 (Thiazole, 2-(1-methylethyl)-)
85054 -OEChem-12282220483D 17 17 0 0 0 0 0 0 0999 V2000 1.0652 1.4479 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -1.0740 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 0.4032 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 0.1212 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.1386 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -0.1361 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 0.3320 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -0.9556 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 1.4900 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -1.2294 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 0.1191 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 0.2816 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 0.2858 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.1216 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -1.2267 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 0.6593 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -1.8514 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85054 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.08 16 0.15 17 0.15 2 -0.57 3 0.18 4 0.2 7 -0.11 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 5 6 hydrophobe 5 1 2 4 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00014C3E00000001 > <PUBCHEM_MMFF94_ENERGY> 5.6868 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17241334701675984033 12932741 1 17676204675754737503 18185500 45 18059850653795563301 21040471 1 18266741466464800768 24536 1 18040152907352958461 29004967 10 18334020466766849144 5084963 1 18130496522100626812 > <PUBCHEM_SHAPE_MULTIPOLES> 163.5 3.41 1.19 1.02 0.34 0.16 0 -0.14 0 -0.6 0 0.86 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 313.081 > <PUBCHEM_SHAPE_VOLUME> 102.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005393 (Thiazole, 2-(1-methylethyl)-)