22406156
  -OEChem-04252411042D

 18 17  0     0  0  0  0  0  0999 V2000
    4.4768    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22406156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-aminophenol;hydrate

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.H2O/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
WFHPYJZLCJJROR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
127.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
127.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)O.O

> <PUBCHEM_CACTVS_TPSA>
47.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$