Mrv0541 02231216392D          

 12 12  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03048

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)

> <INCHI_KEY>
NQAUNZZEYKWTHM-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O4

> <MOLECULAR_WEIGHT>
170.1228

> <EXACT_MASS>
170.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0075474323851978

> <JCHEM_AVERAGE_POLARIZABILITY>
14.316173862240348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2950301999999998

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.086037133507395

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7702644142187345

> <JCHEM_PKA_STRONGEST_BASIC>
-5.325793563785395

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
37.8238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03048

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Carboxymethyluracil

$$$$