Mrv1909 12101922112D          

 10 10  0  0  0  0            999 V2000
    1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03939

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C[C@H](O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1

> <INCHI_KEY>
DEAAWXYGBWCVJW-VKHMYHEASA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.997441702336408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1515903653333333

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747904499945907

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06458664103198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5019218708259356

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03939

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone

$$$$