ContaminantDB: Showing structure for CHEM043018: (S)-tetrahydrofuran-3-ol

9960
  -OEChem-10101914523D

14 14  0     1  0  0  0  0  0999 V2000
   -1.2734    0.6680    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.0481    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0411   -0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0078   -1.1763   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    1.1740   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.7550    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.1054   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -2.0932   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.3389   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.0589    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.4635   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.2339    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.9806    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.8707    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9960

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
14 0.4
2 -0.68
3 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
5 1 3 4 5 6 rings

> <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>
000026E800000001

> <PUBCHEM_MMFF94_ENERGY>
10.0976

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18267042663852070820
20096714 4 17845091774878705968
21015797 1 8785609681438026407
21040471 1 18193568769856861333
29004967 10 14129064728797807836
5943 1 12048684670467179254

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.56
1.25
0.81
0.14
0.09
0.01
-0.08
0.38
-0.19
-0.17
0.13
-0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
216.152

> <PUBCHEM_SHAPE_VOLUME>
70

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043018: (S)-tetrahydrofuran-3-ol

Structure for CHEM043018: (S)-tetrahydrofuran-3-ol