Mrv1572004221604552D          

 20 17  0  0  0  0            999 V2000
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -0.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  3  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  3  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018523

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCC#N.NCCC#N.[H]\C(=C(\[H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;

> <INCHI_KEY>
NYMXYZMHOZAPHQ-SEPHDYHBSA-N

> <FORMULA>
C10H16N4O4

> <MOLECULAR_WEIGHT>
256.262

> <EXACT_MASS>
256.117155011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
9.352334898053037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(3-aminopropanenitrile)

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5457324172016125

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; bis(β aminopropionitrile)

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Aminopropionitrile fumarate

> <CAS>
2079-89-2

$$$$