Mrv1652305062021452D          

  6  5  0  0  0  0            999 V2000
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109747

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

> <INCHI_KEY>
YIKSCQDJHCMVMK-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O2

> <MOLECULAR_WEIGHT>
88.0654

> <EXACT_MASS>
88.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.072538591686623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanediamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-1.8776367966666667

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72093002406535

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.407391900873225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.250289222269532

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
18.083000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109747

> <GENERIC_NAME>
Oxamide

$$$$