ContaminantDB: Showing structure for CHEM016499: 3-Methoxyphenol

9007
  -OEChem-10091911373D

17 17  0     0  0  0  0  0  0999 V2000
    2.0282   -0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -1.1184    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.0373   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.1030    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.3903   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.7501    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.0034   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.0978    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -2.1233   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    1.7439    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.8352    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    1.5131   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.5091    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.5094   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -0.7650    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -2.0645    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9007

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
3 0.08
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000232F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6518

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340474634460715040
14128692 85 18339365274230316540
16714656 1 18411983516229938828
16945 1 18266459802119262400
18185500 45 18335702710846053371
20871998 184 18202002109819936679
21040471 1 17834394518872810884
23552423 10 18116439146023597022
241688 4 18409165519546989897
2748010 2 18411130376816756421
29004967 10 18411421734460246834
369184 2 18114179671013319336
5084963 1 18272089417596318331

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.61
1.55
0.6
1.78
0.43
0
-0.99
0
-0.52
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.039

> <PUBCHEM_SHAPE_VOLUME>
100.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016499: 3-Methoxyphenol

Structure for CHEM016499: 3-Methoxyphenol