Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
   26.1320   -3.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7030   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5609   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -4.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -4.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022857

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=CC(=O)N=C(N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)

> <INCHI_KEY>
SWELIMKTDYHAOY-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O

> <MOLECULAR_WEIGHT>
126.1166

> <EXACT_MASS>
126.054160834

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372731592085268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.627665486333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.844037912134535

> <JCHEM_PKA_STRONGEST_BASIC>
1.3579801187357332

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
40.8845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-aminoisocytosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022857

> <GENERIC_NAME>
2,4-Diamino-6-hydroxypyrimidine

$$$$