1174
  -OEChem-09270614422D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6900    0.0000 O   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
    3.7321   -0.6900    0.0000 N   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
    2.8660   -0.1900    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
    3.7321    1.3100    0.0000 C   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 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    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
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  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>
1174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAACIACFWUACAAAAAAgAIAIAIAECAAAAAAAAAAAAIFyIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_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_CACTVS_EXACT_MASS>
112.027

> <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_OPENEYE_MONOISOTOPICWT>
112.027

> <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>
3272

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
URACIL

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES - Pyrimidine-Bases
TYPES - Pyrimidine-Related
Is a reactant or product of enzyme EC 4.2.1.70
Is a reactant or product of enzyme EC 2.4.2.9
Is a reactant or product of enzyme EC 1.3.1.2
Is a reactant or product of enzyme EC 3.5.4.1
Is a reactant or product of enzyme EC 3.2.2.3
Is a reactant or product of enzyme EC 2.4.2.3
Invalid GenBank ID: 137048

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,4-(1H,3H)-pyrimidinedione (9CI)
66-22-8
URACIL

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66-22-8

> <PUBCHEM_XREF_EXT_ID>
URACIL

> <PUBCHEM_PUBMED_ID>
16751
1371255
2539360
9814761
9843401
11027694
11087118
11574054
12952533

> <PUBCHEM_GENBANK_PROTEIN_ID>
116845
136740
140159
140386
418534
465007
465599
465610
731025
731267
1175678
2506789
2507541
3183568
3916025
4139737
4389347
4389348
4557968
16128024
16128052
16128322
16128634
16129049
16129098
16129230
16130084
16130100
16130121
16130422
16130423
16130515
16130780
16130782
16130783
16131680
16131848
16132199
16975349
16975350
16975351
16975352
16975353
16975354
18655481
18655482
20140976
20178190
20532280
20664188
20664191
20664194
21730871
21730872
38492837
40889481
49176192
49258560
49258561
49258562
49258563
49259508
49259509
49259510

> <PUBCHEM_EXT_DATASOURCE_URL>
http://biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=URACIL

> <PUBCHEM_CID_ASSOCIATIONS>
1174  1

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

$$$$