Mrv0541 02231216462D          

 11 11  0  0  0  0            999 V2000
    2.8579    0.0000    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
    2.1434   -1.2375    0.0000 O   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 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03209

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=NC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

> <INCHI_KEY>
RYYCJUAHISIHTL-UHFFFAOYSA-N

> <FORMULA>
C4H3N3O4

> <MOLECULAR_WEIGHT>
157.0843

> <EXACT_MASS>
157.012355599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.98590563624709

> <JCHEM_AVERAGE_POLARIZABILITY>
11.878864716824447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1811138146666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.241872199522258

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.139246210861034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.881426089355669

> <JCHEM_POLAR_SURFACE_AREA>
107.85999999999999

> <JCHEM_REFRACTIVITY>
29.703100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03209

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02456

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oteracil

> <SYNONYMS>
5-azaorotic acid; Allantoxanic acid; Oteracil; Oxonate; Oxonic Acid

> <PRODUCTS>
Teysuno

> <SALTS>
Oteracil potassium

$$$$