597
  -OEChem-10170615302D

 13 13  0     0  0  0  0  0  0999 V2000
    6.0010   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBAAQBAALAAACoADBjVAAAAAAAAgAAAAAQABCAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-3H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-3H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
4-amino-3H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-amino-3H-pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-3H-pyrimidin-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2

> <PUBCHEM_CACTVS_XLOGP>
-0.912

> <PUBCHEM_CACTVS_EXACT_MASS>
111.043

> <PUBCHEM_OPENEYE_MF>
C4H5N3O

> <PUBCHEM_OPENEYE_MW>
111.102

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC(=O)N=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC(=O)N=C1)N

> <PUBCHEM_CACTVS_TPSA>
67.48

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
111.043

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
3670

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00380

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.2.2
Is a reactant or product of enzyme EC 3.2.2.8
Is a reactant or product of enzyme EC 3.2.2.10
Is a reactant or product of enzyme EC 3.5.4.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
71-30-7
C00380
Cytosine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
71-30-7

> <PUBCHEM_XREF_EXT_ID>
C00380

> <PUBCHEM_GENBANK_PROTEIN_ID>
4389236
6729724
18655481
18655482
30750134
30750135
34810500
34810501
34810531
34810532
46015452
46015453
49258560
49258561
49258562
49258563
55669645
55669646
55669648
55669649
55669650
67464318
67464319
67464322
67464323

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00380

> <PUBCHEM_CID_ASSOCIATIONS>
597  1

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

$$$$

