Mrv0541 02231217162D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03904

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

> <INCHI_KEY>
InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.10288140907885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
60.03236276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
urea

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3638338616666665

> <ALOGPS_LOGS>
0.84

> <JCHEM_MASS>
60.0553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.731965106806726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3686972237578967

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
13.1426

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Urea

> <BRANDS>
Pranactin-Citric; PYtest

$$$$