9958
  -OEChem-04150811112D

 17 17  0     0  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylpyrocatechol

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
124.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
18

> <PUBCHEM_SUBSTANCE_ID>
80785

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
17489

> <PUBCHEM_SUBSTANCE_COMMENT>
DTP/NCI from molfile.  Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Benzenediol, 4-methyl-
1,2-Dihydroxy-4-methylbenzene
3,4-Dihydroxytoluene
4-Methyl-1,2-benzenediol
4-Methyl-1,2-dihydroxybenzene
4-Methylcatechol
4-Methylpyrocatechol
452-86-8
Homocatechol
Homopyrocatechol
NSC17489
Pyrocatechol, 4-methyl-
Toluene-3,4-diol
p-Methylpyrocatechol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
452-86-8

> <PUBCHEM_XREF_EXT_ID>
17489

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17489

> <PUBCHEM_CID_ASSOCIATIONS>
9958  1

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

$$$$