68612057
  -OEChem-05122401002D

 23 22  0     0  0  0  0  0  0999 V2000
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    3.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    2.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.4815    0.0000 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 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68612057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAyzoBAAgCIACTSSACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;4-aminophenol

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;4-aminophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;4-aminophenol

> <PUBCHEM_IUPAC_NAME>
acetic acid;4-aminophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;4-aminophenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1-4,8H,7H2;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
GWADWHPPUAQCBL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
169.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
169.18

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$