11457650
  -OEChem-10051722283D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.3042   -0.0008    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.1479    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    1.1489    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -0.0001   -0.0003 C   2  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -1.1111   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -2.0669    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.0672    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  ISO  1   4  14
M  END
> <DATABASE_ID>
DB09513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSQUKJJJFZCRTK-NJFSPNSNSA-N/SDF?record_type=3d

> <SMILES>
N[14C](N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+2

> <INCHI_KEY>
XSQUKJJJFZCRTK-NJFSPNSNSA-N

> <FORMULA>
CH4N2O

> <MOLECULAR_WEIGHT>
62.048

> <EXACT_MASS>
62.035604745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.103029304550037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(¹⁴C)urea

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3638338616666665

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.73196510680673

> <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>
(¹⁴C)urea

> <JCHEM_VEBER_RULE>
0

$$$$