Mrv0541 02231215102D          

  5  4  0  0  0  0            999 V2000
    4.2363   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01005

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

> <INCHI_KEY>
InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.944994473280919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
76.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxyurea

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-1.3670155889999998

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
76.0547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9604954045192

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.140479514021132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909055692225128

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
14.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01005

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxyurea

> <SYNONYMS>
Carbamohydroxamic Acid; Carbamohydroximic Acid; Carbamoyl Oxime; Carbamyl Hydroxamate; Hydroxycarbamide; N-Carbamoylhydroxylamine; N-Hydroxyurea

> <BRANDS>
Droxia; Hydrea; Litalir; Onco-Carbide

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