Mrv1572004221603322D          

  8  7  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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  3  0  0  0  0
  6  4  3  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017094

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+

> <INCHI_KEY>
KYPOHTVBFVELTG-OWOJBTEDSA-N

> <FORMULA>
C4H2N2

> <MOLECULAR_WEIGHT>
78.074

> <EXACT_MASS>
78.021798072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.202930478544722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedinitrile

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.40831673533333335

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
22.565599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butenedinitrile, (E)-

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumaronitrile

> <CAS>
764-42-1

$$$$