Mrv0541 02241204362D          

 10  9  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 N   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
    0.8250    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
    1.6500   -1.4289    0.0000 N   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
   -0.4125   -0.7145    0.0000 C   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
   -0.4125    0.7145    0.0000 C   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  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1712

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC(C#N)=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10

> <INCHI_KEY>
NLDYACGHTUPAQU-UHFFFAOYSA-N

> <FORMULA>
C6N4

> <MOLECULAR_WEIGHT>
128.091

> <EXACT_MASS>
128.01229602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.777309845462746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
eth-1-ene-1,1,2,2-tetracarbonitrile

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.03203397866666671

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
32.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyanoethylene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1712

> <NAME>
Tetracyanoethylene

> <CAS>
670-54-2

> <SYNONYMS>
(NC)2CC(CN)2; .delta.2,2'-Bimalononitrile; 1,1,2,2-ethenetetracarbonitrile; 1,1,2,2-Ethylenetetracarbonitrile; 1,1,2,2-Tetracyanoethene; 1,1,2,2-Tetracyanoethylene; «delta»2,2'-Bimalononitrile; delta2,2'-Bimalononitrile; Ethenetetracarbonitrile; ethylene-1,1,2,2-tetracarbonitrile; Ethylenetetracarbonitrile; Percyanoethylene; TCNE; Tetracyanoethene; Tetrakyanethylen

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

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