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Showing structure for FDB012550 (1-Propanethiol)
7848 -OEChem-09042106023D 12 11 0 0 0 0 0 0 0999 V2000 2.1264 0.1726 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 0.5070 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -0.5745 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.1051 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 1.1468 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 1.1489 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -1.2088 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -1.2128 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -0.7282 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.6827 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.7255 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 0.8007 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7848 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.41 12 0.18 3 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 00001EA800000001 > <PUBCHEM_MMFF94_ENERGY> -1.1106 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9223230749795268385 16714656 1 18273216417056973710 20096714 4 18411699906870863800 21015797 1 9222355538444580707 5460574 1 9295291642315299648 > <PUBCHEM_SHAPE_MULTIPOLES> 86.17 3 0.79 0.64 0.26 0.01 0 -0.12 0 0.04 0 0.04 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 130.506 > <PUBCHEM_SHAPE_VOLUME> 63.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012550 (1-Propanethiol)