244
  -OEChem-01300816182D

 16 16  0     0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylmethanol

> <PUBCHEM_IUPAC_CAS_NAME>
phenylmethanol

> <PUBCHEM_IUPAC_NAME>
phenylmethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylmethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylmethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <PUBCHEM_CACTVS_XLOGP>
1.2

> <PUBCHEM_EXACT_MASS>
108.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
150583

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000100516

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Hydroxymethyl)benzene
100-51-6
1336-27-2
185532-71-2
4-06-00-02222 (Beilstein Handbook Reference)
AI3-01680
Alcohol bencilico [INN-Spanish]
Alcoholum benzylicum [INN-Latin]
Alcool benzilico [DCIT]
Alcool benzylique
Alcool benzylique [INN-French]
BENZYL ALCOHOL
BRN 0878307
Benzal alcohol
Benzenecarbinol
Benzenemethanol
Benzoyl alcohol
Benzyl alcohol (natural)
Benzyl alcohol [USAN:INN:JAN]
Benzylicum
CCRIS 2081
Caswell No. 081F
EINECS 202-859-9
EPA Pesticide Chemical Code 009502
Euxyl K 100
FEMA No. 2137
HSDB 46
Hydroxytoluene
Itch-X
Methanol, phenyl-
NCI-C06111
NSC 8044
Phenolcarbinol
Phenylcarbinol
Phenylcarbinolum
Phenylmethanol
Phenylmethyl alcohol
alpha-Toluenol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-51-6
1336-27-2
185532-71-2

> <PUBCHEM_XREF_EXT_ID>
000100516

> <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=000100516

> <PUBCHEM_CID_ASSOCIATIONS>
244  1

> <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$