Mrv0541 02231217002D          

 10 11  0  0  0  0            999 V2000
   -0.0404   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4830

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1N[C@@H]2NC(=O)N[C@@H]2N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+

> <INCHI_KEY>
VPVSTMAPERLKKM-XIXRPRMCSA-N

> <FORMULA>
C4H6N4O2

> <MOLECULAR_WEIGHT>
142.116

> <EXACT_MASS>
142.049075456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.823309052586055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3as,6as)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.6957821499999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863908862630053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689791639407053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6375797846598164

> <JCHEM_POLAR_SURFACE_AREA>
82.26

> <JCHEM_REFRACTIVITY>
29.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycoluril

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4830

> <NAME>
Glycoluril

> <CAS>
496-46-8

> <TYPES>
Organic Compound; Amine; Amide; Dye; Industrial/Workplace Toxin; Synthetic Compound

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