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Showing structure for CDB005410 (2-Propylimidazole)
162617 -OEChem-12282220513D 18 18 0 0 0 0 0 0 0999 V2000 0.9863 -1.0884 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.1318 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 0.0232 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -0.0211 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 0.0612 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -0.0289 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -0.7263 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 0.6485 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 0.9158 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.8453 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.9148 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 0.8455 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 0.8710 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.9031 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -0.0611 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -2.0330 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.4552 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 1.3146 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 5 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 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 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 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162617 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 6 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 0.03 16 0.27 17 0.15 18 0.15 2 -0.57 3 0.18 5 0.01 7 -0.3 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 6 hydrophobe 3 1 2 5 cation 5 1 2 5 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> 00027B3900000001 > <PUBCHEM_MMFF94_ENERGY> 0.0201 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17313103064274086997 14325111 11 18412826902105045731 14390081 3 12967131592851808379 20871998 22 17912650099012540990 21040471 1 18268708497082809004 29004967 10 18260546706063130656 5460574 1 9079116657015155311 > <PUBCHEM_SHAPE_MULTIPOLES> 154.67 4.56 0.97 0.73 3.38 0 0.02 -0.11 -0.7 -0.53 -0.01 0.14 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 307.319 > <PUBCHEM_SHAPE_VOLUME> 91.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005410 (2-Propylimidazole)