Mrv1909 02232022412D          

 12 13  0  0  0  0            999 V2000
    2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 H   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
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  4  1  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03533

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2

> <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_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4106707530840694e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
11.823402556118676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3as,6as)-octahydro-[1,3]diazolo[4,5-d]imidazole-2,5-dione

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.6957821499999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863908862630053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689791639407053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.637579784659816

> <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>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03533

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetyleneurea

> <SYNONYMS>
cis-glycoluril; Glycoluril; Glyoxaldiureine; Glyoxaldiurene

$$$$