10393
  -OEChem-02210611422D

 20 20  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcMAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACgBAwABjACmAACAIBCIAKAAAIAAAAgIAAGAIgINgiICBIRgiIkAHCAmAgRwKDAgAcAACAOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-hydroxyethyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-hydroxyethyl)phenol

> <PUBCHEM_IUPAC_NAME>
4-(2-hydroxyethyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-hydroxyethyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-hydroxyethyl)phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <PUBCHEM_CACTVS_XLOGP>
1.059

> <PUBCHEM_OPENEYE_MF>
C8H10O2

> <PUBCHEM_OPENEYE_MW>
138.164

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCO)O

> <PUBCHEM_CACTVS_TPSA>
40.46

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
153677

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000501940

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(4-Hydroxyphenyl)ethanol
2-(P-HYDROXYPHENYL)ETHANOL
4-Hydroxybenzeneethanol
4-Hydroxyphenethyl alcohol
4-Hydroxyphenylethanol
501-94-0
Benzeneethanol, 4-hydroxy-
EINECS 207-930-8
NSC 59876
p-Hydroxyphenethyl alcohol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
501-94-0

> <PUBCHEM_XREF_EXT_ID>
000501940

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000501940

> <PUBCHEM_CID_ASSOCIATIONS>
10393  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  7  8
2  4  8
2  7  8
3  8  8
4  8  8

$$$$