5054
  -OEChem-01300816312D

 14 14  0     0  0  0  0  0  0999 V2000
    3.7321    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   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
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeAYAQAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
resorcinol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

> <PUBCHEM_CACTVS_XLOGP>
1.2

> <PUBCHEM_EXACT_MASS>
110.036779

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
110.11064

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
588092

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10006033

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-benzenediol
108-46-3
BENZENE,1,3-DIHYDROXY   RESORCINOL
InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8
resorcinol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-46-3

> <PUBCHEM_XREF_EXT_ID>
10006033

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10006033

> <PUBCHEM_CID_ASSOCIATIONS>
5054  1

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

$$$$