Mrv0541 02241204112D          

 10 10  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1707

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H

> <INCHI_KEY>
XQZYPMVTSDWCCE-UHFFFAOYSA-N

> <FORMULA>
C8H4N2

> <MOLECULAR_WEIGHT>
128.1308

> <EXACT_MASS>
128.037448138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.694152197664994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-dicarbonitrile

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.6854381926666666

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
37.501200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1707

> <NAME>
Phthalonitrile

> <CAS>
91-15-6

> <SYNONYMS>
1, 2-Dicyanobenzene; 1,2-Benzendikarbonitril; 1,2-Benzenedicarbonitrile; 1,2-Benzodinitrile; 1,2-Dicyanobenzene; Ftalodinitril; Ftalonitril; O-benzenedicarbonitrile; O-benzenedinitrile; O-cyanobenzonitrile; O-dicyanobenzene; O-PDN; O-phthalodinitrile; Ortho-dicyanobenzene; Phthalic acid dinitrile; Phthalodinitrile

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

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