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Showing structure for FDB012644 (Piperidine)
8082 -OEChem-09042106073D 17 17 0 0 0 0 0 0 0999 V2000 1.4148 0.0019 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -0.0020 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.2528 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.2547 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 1.2104 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -1.2084 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -0.0034 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.0023 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.1403 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 1.3435 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -1.3452 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -2.1436 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 1.2682 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 2.0872 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.0838 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -1.2657 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 0.0032 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 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 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8082 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 17 0.36 5 0.27 6 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00001F9200000001 > <PUBCHEM_MMFF94_ENERGY> -5.994 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410584980626412214 20096714 4 16754101761623554667 21015797 1 9151173151325203629 21040471 1 18410575071862741965 > <PUBCHEM_SHAPE_MULTIPOLES> 118.5 1.66 1.61 0.65 0 0.04 0.01 -0.03 -0.01 0 0.02 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 221.178 > <PUBCHEM_SHAPE_VOLUME> 71.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012644 (Piperidine)