ContaminantDB: Showing structure for CHEM016316: 3-Chloro-1,2-propanediol

7290
  -OEChem-09042103383D

13 12  0     1  0  0  0  0  0999 V2000
    2.1834   -0.6279    0.6573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    1.4170    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.3635    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.3677   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9583   -0.8075   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.0142   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.7794   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.6349   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.1768    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.7385   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    0.9048   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    1.0791    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.0666   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7290

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
15
14
16
3
17
13
11
2
12
7
8
6
9
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
12 0.4
13 0.4
2 -0.68
3 -0.68
4 0.28
5 0.28
6 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001C7A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.1566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10159702390973539510
21040471 1 17692826886427560660
23552449 11 18198899395448937803
24536 1 18198621038903327340
29004967 10 18410857693606231274
5943 1 11420854430113924852

> <PUBCHEM_SHAPE_MULTIPOLES>
113.61
2.69
1.09
0.86
0.03
0.16
-0.04
-0.92
0.39
-0.05
0.17
0.25
0.08
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.912

> <PUBCHEM_SHAPE_VOLUME>
78

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016316: 3-Chloro-1,2-propanediol

Structure for CHEM016316: 3-Chloro-1,2-propanediol