T3DB: Showing structure for T3D4826: 3,4-Dimethylphenol

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7249
  -OEChem-09042104203D

19 19  0     0  0  0  0  0  0999 V2000
    2.9123   -0.4148   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.7832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    0.5542   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.1090    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    1.5658    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -1.8831    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.9274   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.0974    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.2401    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.1482   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.6130    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -2.8704   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.8290    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.8278   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    0.5382    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    2.0142    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.5392   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.0375    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.4065   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7249

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
18 0.15
19 0.45
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00001C5100000001

> <PUBCHEM_MMFF94_ENERGY>
21.8285

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12112788088305039801
15310529 11 16660645094476505660
16945 1 18338517443412328132
18185500 45 18408038507132581170
193761 8 18122343737943983141
21040471 1 18338798905530478177
23235685 24 18340482253532452137
23402655 69 17978772529822058053
23552423 10 18188209930597918886
2748010 2 18339359798173459348
29004967 10 18115880610958842161
5084963 1 18200599236004100155

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.11
1.83
0.61
0.56
0.19
0
0.16
0
-0.67
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.783

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4826: 3,4-Dimethylphenol

Structure for T3D4826: 3,4-Dimethylphenol