Toggle navigation
AFCDB
Browse
FoodView
ChemView
Search
ChemQuery Structure Search
Advanced Search
Food Fact Sheets
About
About the Alberta Food Composition Database
Wishart Research Group
TMIC Wishart Node
afcdb_compounds
afcdb_foods
Search
Showing structure for FDB020354 (1-(Methylthio)propane)
19754 -OEChem-10201915423D 15 14 0 0 0 0 0 0 0999 V2000 1.3780 -0.7517 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -0.4998 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 0.3291 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 0.3937 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.5287 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -1.1626 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.1327 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.9521 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 0.9847 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 1.0194 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 -0.2150 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 1.0490 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.1489 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 1.1554 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 0.0553 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 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 5 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19754 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 4 3 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.46 3 0.23 5 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 hydrophobe 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00004D2A00000001 > <PUBCHEM_MMFF94_ENERGY> 2.1995 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9367340435859788527 14390081 3 18344143704541291152 16714656 1 18272370875477523245 20096714 4 18341049700569606098 29004967 10 17385730179148687240 5460574 1 9295289439002371047 > <PUBCHEM_SHAPE_MULTIPOLES> 106.75 4.08 0.91 0.63 0.11 0.08 0 -0.8 0.02 -0.2 0 -0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 164.287 > <PUBCHEM_SHAPE_VOLUME> 77.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB020354 (1-(Methylthio)propane)