Mrv0541 02231219352D          

 10 10  0  0  0  0            999 V2000
   19.5971  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682   -9.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -10.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -12.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -10.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -10.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -10.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002818

> <DATABASE_NAME>
bmdb

> <SMILES>
O=C1NC(=O)C(=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

> <INCHI_KEY>
HIMXGTXNXJYFGB-UHFFFAOYSA-N

> <FORMULA>
C4H2N2O4

> <MOLECULAR_WEIGHT>
142.0697

> <EXACT_MASS>
142.001456562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.299707479757792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diazinane-2,4,5,6-tetrone

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.9144577233333331

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.391146185539528

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073585662718025

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
26.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alloxan

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002818

> <GENERIC_NAME>
Alloxan

> <SYNONYMS>
2,4,5,6(1H,3H)-Pyrimidinetetrone; 2,4,5,6-Pyrimidintetron; 2,4,5,6-Pyrimidintetrone; 2,4,5,6-Tetraoxohexahydropyrimidine; 5-oxo-barbiturate; 5-oxo-barbituric acid; alloxan; Alloxan 7169; Alloxan tetrahydrat; Alloxane; mesoxalyl-Urea; Mesoxalylcarbamide; Mesoxalylurea; Pyrimidinetetrone

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