4650
  -OEChem-11140713022D

 12 12  0     0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
4650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAAAAAAAAAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-benzoquinone

> <PUBCHEM_IUPAC_NAME>
cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
p-benzoquinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

> <PUBCHEM_CACTVS_XLOGP>
-0.2

> <PUBCHEM_EXACT_MASS>
108.021129

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
108.09476

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

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

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.021129

> <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>
93045

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
36324

> <PUBCHEM_SUBSTANCE_COMMENT>
Development Therapeutics Program NCI/NIH

> <PUBCHEM_SUBSTANCE_SYNONYM>
1, 4-Benzoquine
1, 4-Cyclohexadienedione
1, 4-Dioxy-benzol
1,4-Benzoquinone
1,4-Cyclohexadiene dioxide
1,4-Diossibenzene
1,4-Dioxybenzene
106-51-4
2,5-Cyclohexadiene-1, 4-dione
Benzo-chinon
Benzoquinone
Chinon (DUTCH, GERMAN)
Chinone
Cyclohexadienedione
NCI-C55845
NSC36324
Quinone
p-Benzoquinone
p-Quinone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
106-51-4

> <PUBCHEM_XREF_EXT_ID>
NSC36324

> <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=36324

> <PUBCHEM_CID_ASSOCIATIONS>
4650  1

$$$$