ContaminantDB: Showing structure for CHEM009109: p-Nitrosophenol

7729
  -OEChem-10091909443D

14 14  0     0  0  0  0  0  0999 V2000
    3.1151   -0.0002    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.0002    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.0001   -0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    0.0002   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.0001    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.2079   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.2081   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.2080   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.2079   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -2.1594   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    2.1598   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -2.1559    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.1520    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -0.9204    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7729

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.16
3 -0.14
4 0.3
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 4 5 6 7 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>
4

> <PUBCHEM_CONFORMER_ID>
00001E3100000001

> <PUBCHEM_MMFF94_ENERGY>
21.7045

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410012134730756621
10857977 72 18261106391830805697
15310529 11 16732974323889750812
16945 1 18410569587252633188
21040471 1 18267302229973861436
23235685 24 18411978074590783780
23402655 69 18123448524646531549
23552423 10 17972604290457837422
2748010 2 18122900919898478196
29004967 10 18260832578986119177
5084963 1 18270673272563593741

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.54
1.3
0.66
0.62
0
-0.01
0
-0.56
-0.24
0.06
0.14
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.999

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009109: p-Nitrosophenol

Structure for CHEM009109: p-Nitrosophenol