1174
  -OEChem-02210614332D

 12 12  0     0  0  0  0  0  0999 V2000
    2.3291    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY4AAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAHgAAAAAAEADBAAgAAAEEgAAAwAJWIQCIAIAAUAACAAAIgAAIAIBAAAAAAAAIAAAAAAAiFwAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrimidine-2,4-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H

> <PUBCHEM_CACTVS_XLOGP>
-0.873

> <PUBCHEM_OPENEYE_MF>
C4H4N2O2

> <PUBCHEM_OPENEYE_MW>
112.087

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
58.2

> <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>
6

> <PUBCHEM_SUBSTANCE_ID>
149089

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000066228

> <PUBCHEM_SUBSTANCE_SYNONYM>
144104-68-7
2,4(1H,3H)-Pyrimidinedione
2,4-Dihydroxypyrimidine
2,4-Dioxopyrimidine
2,4-Pyrimidinediol
2,4-Pyrimidinedione
42910-77-0
4433-21-0
4433-24-3
66-22-8
766-19-8
AI3-25470
BMS 205603-01
CCRIS 3077
EINECS 200-621-9
Hybar X
NSC 3970
Pirod
Pyrod
RU 12709
SQ 6201
SQ 7726
SQ 8493
URACIL
Ura
Uracil [USAN]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
144104-68-7
42910-77-0
4433-21-0
4433-24-3
66-22-8
766-19-8

> <PUBCHEM_XREF_EXT_ID>
000066228

> <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=000066228

> <PUBCHEM_CID_ASSOCIATIONS>
1174  1

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

$$$$