Mrv1572004221605252D          

 12 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 N   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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  5  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
    0.7145    2.0625    0.0000 O   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
    3.5724    0.4125    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
DBSALT001274

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].OC1=NC(=NC(=O)N1)C([O-])=O

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

> <INCHI_KEY>
IAPCTXZQXAVYNG-UHFFFAOYSA-M

> <FORMULA>
C4H2KN3O4

> <MOLECULAR_WEIGHT>
195.175

> <EXACT_MASS>
194.96823705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.583338384482335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 6-hydroxy-4-oxo-4,5-dihydro-1,3,5-triazine-2-carboxylate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.7473130103333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.188681775887485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8184229374556624

> <JCHEM_PKA_STRONGEST_BASIC>
-8.145960634051765

> <JCHEM_POLAR_SURFACE_AREA>
114.18

> <JCHEM_REFRACTIVITY>
41.0619

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 4-hydroxy-6-oxo-5H-1,3,5-triazine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001274

> <NAME>
Oteracil potassium

> <DRUG_DRUGBANK_ID>
DB03209

> <DRUG_NAME>
Oteracil

> <CAS_NUMBER>
2207-75-2

> <UNII>
4R7FFA00RX

$$$$