ContaminantDB: Showing structure for CHEM012471: 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-

10236
  -OEChem-10091910223D

19 20  0     0  0  0  0  0  0999 V2000
   -2.5241    0.0555   -1.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -0.0551    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -2.3730   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.3729    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -0.6956   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.6954    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -1.1959   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    1.1958    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.4215   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.4214    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.7041   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.7041    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -2.5055   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    2.5054    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -1.2383   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    1.2383    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.8459   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.9866    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10236

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.68
3 -0.57
4 -0.57
5 0.68
6 0.09
7 0.09
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000027FC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.019

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.767

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337671893343261380
12382932 28 18340486789228692792
12423570 1 10902063874483598898
12524768 44 18412831295598295734
12897270 3 18411416250066532692
13024252 1 15936127482178726329
16945 1 18410855460465745926
17844478 74 17968390008274762521
21040471 1 18338797789213449636
2334 1 17978510068047439142
23552423 10 18189054372871463366
23559900 14 18127699228399793462
25 1 17683791125883089781
2748010 2 18123469655236169990
369184 2 18411136943789778618
5084963 1 17987788623040633330
528886 8 18340484568677950490

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
3.88
2.01
0.75
1.12
0
0
0
0
-0.24
0
-0.38
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.409

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012471: 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-

Structure for CHEM012471: 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-