ContaminantDB: Showing structure for CHEM035097: trans-1,2-Dihydrobenzene-1,2-diol

149186
  -OEChem-09032119533D

16 16  0     1  0  0  0  0  0999 V2000
    1.3960   -1.5329   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.6371    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.6998    0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8116    0.7623   -0.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4637   -1.2724    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.2325   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.6771    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.5503   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.7650    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.8869   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -2.2109    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    2.1680   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.1206    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.9212   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -2.4324   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.5377    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
149186

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.68
3 0.42
4 0.42
5 -0.29
6 -0.29
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000246C200000001

> <PUBCHEM_MMFF94_ENERGY>
10.2651

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8022675545172415191
18185500 45 15956095339236077695
21040471 1 18188489197998492565
29004967 10 17844239631982221710

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
1.91
1.76
0.88
0.34
0.02
0
-0.03
0.03
-0.35
-0.02
-0.15
0.01
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.198

> <PUBCHEM_SHAPE_VOLUME>
88.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035097: trans-1,2-Dihydrobenzene-1,2-diol

Structure for CHEM035097: trans-1,2-Dihydrobenzene-1,2-diol