597
  -OEChem-02210610492D

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

> <PUBCHEM_COMPOUND_CID>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgY4AAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAHgAAAAAAEADBAAgAAAEEAAAAwAJjMACoAAAAVAACAAAQAAAAAIAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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_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_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>
149206

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000071307

> <PUBCHEM_SUBSTANCE_SYNONYM>
118511-36-7
14987-28-1
2(1H)-Pyrimidinone, 4-amino-
26661-23-4
4-Amino-2(1H)-pyrimidinone
4-Amino-2-hydroxypyrimidine
504-05-2
66322-75-6
71-30-7
AI3-52281
CYTOSINE
Cyt
Cytosinimine
EINECS 200-749-5
NSC 27787

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118511-36-7
14987-28-1
26661-23-4
504-05-2
66322-75-6
71-30-7

> <PUBCHEM_XREF_EXT_ID>
000071307

> <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=000071307

> <PUBCHEM_CID_ASSOCIATIONS>
597  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  7  8
3  6  8
4  6  8
4  7  8

$$$$