1135
  -OEChem-10051720163D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.5193    1.8067   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    0.2913   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    1.0623    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.2316   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.5432    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.8802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.5013   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.8189   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.0545    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -2.5553   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    2.0209    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.0191   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.3860   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.3862    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.8931   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RWQNBRDOKXIBIV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
RWQNBRDOKXIBIV-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.1133

> <EXACT_MASS>
126.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008675143749803169

> <JCHEM_AVERAGE_POLARIZABILITY>
11.422204494643946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.45974051066666644

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.002512971014774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.057944384019686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998777587344984

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
30.326400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$