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Showing structure for CDB005639 (3-Ethyl-4-vinylpyridine)
15752789 -OEChem-12282221323D 21 21 0 0 0 0 0 0 0999 V2000 2.3962 0.0926 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 0.7454 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 1.8376 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -0.5525 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 2.5898 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 1.0140 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.5282 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.9183 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -1.1579 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -2.1226 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 2.5536 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 1.4630 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 1.9277 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 3.3863 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 3.0496 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 2.0073 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -2.5527 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -0.1556 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -1.8804 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -2.2845 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -2.9534 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15752789 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 6 5 4 9 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.62 10 -0.3 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 3 0.14 4 0.03 6 0.16 7 -0.15 8 -0.18 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 10 hydrophobe 1 5 hydrophobe 6 1 2 4 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00F05E5500000001 > <PUBCHEM_MMFF94_ENERGY> 26.4899 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17100010177227497212 16945 1 18339360764525159630 18185500 45 18194686088292562895 193761 8 18337670806827200854 21040471 1 17977664212808873068 23552423 10 18186522098750665534 241688 4 18338518650313813529 2748010 2 18265891539285839495 29004967 10 18117558650386473938 4369600 1 17834697245511148348 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 2.8 2.76 0.73 0.82 0.14 0.02 -0.39 0.13 -2.02 0.15 -0.12 0.16 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 409.8 > <PUBCHEM_SHAPE_VOLUME> 116.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005639 (3-Ethyl-4-vinylpyridine)