ContaminantDB: Showing structure for CHEM011594: Methyl 3-mercaptopropionate

18050
  -OEChem-10091910143D

15 14  0     0  0  0  0  0  0999 V2000
   -3.4557   -0.3973    0.0016 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.7846   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.3718    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.5363    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    0.4636   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    0.1599    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.2770   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -1.1554    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.1825   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.0902   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    1.1269    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.1280   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    0.3172    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.3201   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.9955    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18050

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
9
2
10
3
13
11
6
7
12
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
15 0.18
2 -0.43
3 -0.57
4 0.06
5 0.23
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000468200000001

> <PUBCHEM_MMFF94_ENERGY>
6.8845

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14189575234693989379
14325111 11 18410573989794578055
21293036 1 18335709351108170814
29004967 10 18410295783135076962
5460574 1 9295286144730864963

> <PUBCHEM_SHAPE_MULTIPOLES>
136.17
5.04
0.99
0.6
1.52
0.2
0
-0.95
0.01
-0.14
0
0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.772

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011594: Methyl 3-mercaptopropionate

Structure for CHEM011594: Methyl 3-mercaptopropionate