Mrv1652302102020362D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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    2.1434    0.0000 N   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    1.4289    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063712

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=N)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)

> <INCHI_KEY>
WRIRWRKPLXCTFD-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O2

> <MOLECULAR_WEIGHT>
102.0919

> <EXACT_MASS>
102.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.831724694027713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanediimidic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-5.595645681798833

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.0812732272740924

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6876151712248433

> <JCHEM_PKA_STRONGEST_BASIC>
13.420184346582827

> <JCHEM_POLAR_SURFACE_AREA>
88.16000000000001

> <JCHEM_REFRACTIVITY>
44.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanediimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063712

> <GENERIC_NAME>
Malonamide

$$$$