Mrv1909 07041922252D          

 14 14  0  0  0  0            999 V2000
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04129

> <DATABASE_NAME>
drugbank

> <SMILES>
NOC(=O)CCN1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)

> <INCHI_KEY>
KCGPSMHZJWSWPT-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O4

> <MOLECULAR_WEIGHT>
199.166

> <EXACT_MASS>
199.059305782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.88683854730457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.2908765923333332

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761969326077919

> <JCHEM_PKA_STRONGEST_BASIC>
2.9716461218868484

> <JCHEM_POLAR_SURFACE_AREA>
101.72999999999999

> <JCHEM_REFRACTIVITY>
46.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
willardiine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04129

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Willardiine

> <SYNONYMS>
beta-(2,4-Dihydroxypyrimidin-1-yl)alanine

$$$$