335
  -OEChem-02040816042D

 16 16  0     0  0  0  0  0  0999 V2000
    3.7321    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  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>
335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
70.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylphenol

> <PUBCHEM_IUPAC_NAME>
2-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylphenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <PUBCHEM_CACTVS_XLOGP>
1.8

> <PUBCHEM_EXACT_MASS>
108.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1O

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
150287

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000095487

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Hydroxy-2-methylbenzene
2-Cresol
2-Hydroxy-1-methylbenzene
2-Hydroxytoluene
2-Methylphenol
3235-09-4
4549-72-8
67674-51-5
95-48-7
AI3-00137
CCRIS 646
Cresol, all isomers
Cresol, o-
Cresol, o-isomer
Cresol, ortho-
EINECS 202-423-8
FEMA No. 3480
HSDB 1813
NSC 23076
O-CRESOL
Orthocresol
Phenol, 2-methyl-
RCRA waste number U052
UN2076
o-Cresol [UN2076]  [Poison, Corrosive]
o-Cresylic acid
o-Hydroxytoluene
o-Kresol [German]
o-Methylphenol
o-Methylphenylol
o-Oxytoluene
o-Toluol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3235-09-4
4549-72-8
67674-51-5
95-48-7

> <PUBCHEM_XREF_EXT_ID>
000095487

> <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=000095487

> <PUBCHEM_CID_ASSOCIATIONS>
335  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  7  8
6  8  8
7  8  8

$$$$