ContaminantDB: Showing structure for CHEM007300: 1,1-PROPANEDITHIOL

6428546
  -OEChem-10091916243D

13 12  0     0  0  0  0  0  0999 V2000
    1.9544   -0.8887    0.0590 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    1.7344    0.1344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.7275    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.0116   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.1066   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.7542    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.7719   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.0357   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -0.0013   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -0.7483    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.8749    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.6730    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    2.1788   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428546

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.41
12 0.18
13 0.18
2 -0.41
4 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0062178200000001

> <PUBCHEM_MMFF94_ENERGY>
3.0896

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511452321243034790
16714656 1 18268433425633467254
20096714 4 18053387883414182797
21040471 1 17546166762777854204
23552449 11 18337095865056076954
24536 1 17097209673893349943
29004967 10 18410576175753811170
5460574 1 9727629505556047583
5943 1 13636011799027427440

> <PUBCHEM_SHAPE_MULTIPOLES>
110.6
2.54
1.59
0.7
0.49
0.93
0
-0.9
0
-0.5
-0.12
-0.04
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
169.782

> <PUBCHEM_SHAPE_VOLUME>
79.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007300: 1,1-PROPANEDITHIOL

Structure for CHEM007300: 1,1-PROPANEDITHIOL