21799400
  -OEChem-05052418422D

 23 22  0     0  0  0  0  0  0999 V2000
    5.6430    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21799400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAyxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;ethane

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;ethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-aminophenol;ethane

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;ethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;ethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4,8H,7H2;1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JKDKGBVSEDYQEV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
139.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
139.19

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

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

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

$$$$