5462814
  -OEChem-07262211043D

 12 11  0     0  0  0  0  0  0999 V2000
   -2.0093   -1.2614   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.2613   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.4508    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.4508    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    0.9182    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.9180    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.0671    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.0671    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.9015    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.6894   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.9014    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.6891   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)\N=N\C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+

> <INCHI_KEY>
XOZUGNYVDXMRKW-AATRIKPKSA-N

> <FORMULA>
C2H4N4O2

> <MOLECULAR_WEIGHT>
116.08

> <EXACT_MASS>
116.033425385

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9697497254423065e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
8.997281422314348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(carbamoylimino)urea

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.8459898046666665

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351592517958421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.511483801932947

> <JCHEM_PKA_STRONGEST_BASIC>
-7.621222251870062

> <JCHEM_POLAR_SURFACE_AREA>
110.9

> <JCHEM_REFRACTIVITY>
23.0852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
0

$$$$