Mrv1652301121721422D          

 13 12  0  0  0  0            999 V2000
    0.0693    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -1.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.0000    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002094

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN1CC(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O.H2O4S/c1-7-2-3(8)6-4(7)5;1-5(2,3)4/h2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)

> <INCHI_KEY>
MEVXSUZBFYZPHZ-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O5S

> <MOLECULAR_WEIGHT>
211.19

> <EXACT_MASS>
211.026291576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
10.821768905607323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one; sulfuric acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4594195446666667

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.80828917914705

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533425660960107

> <JCHEM_PKA_STRONGEST_BASIC>
2.025818847382412

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
28.320000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatinine; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002094

> <NAME>
Creatinine Sulfate

> <DRUG_DRUGBANK_ID>
DB11846

> <DRUG_NAME>
Creatinine

> <CAS_NUMBER>
31377-28-3

> <UNII>
6LPJ42D59W

$$$$