Mrv1572004191601282D          

 16 16  0  0  0  0            999 V2000
   -0.0000   -1.6500    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   -1.2375    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
    1.4289   -0.0000    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
   -0.0000    2.4750    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
    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
    0.7145    1.2375    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004566

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=C(CC)C(N=C=O)=C(C=C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2/c1-3-9-5-6-11(13-7-15)12(14-8-16)10(9)4-2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
PIDUEESSWOVGNT-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2

> <MOLECULAR_WEIGHT>
216.24

> <EXACT_MASS>
216.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.422768952341748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diethyl-3,4-diisocyanatobenzene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.7083372099999994

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.250914644763537

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
63.48640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-diethyl-3,4-diisocyanatobenzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diethyldiisocyanatobenzene

> <CAS>
134190-37-7

$$$$