Mrv1572004251605512D          

 32 34  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
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 20 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 12  2  0  0  0  0
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 23 21  2  0  0  0  0
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 24 16  1  0  0  0  0
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 28 13  2  0  0  0  0
 29 14  2  0  0  0  0
 30 15  2  0  0  0  0
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 31 22  1  0  0  0  0
 32  2  1  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009193

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(N(C2=CC=C(C=C2)N=C=O)C2=CC=C(C=C2)N=C=O)=C(OC)C=C1N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N4O5/c1-31-22-12-21(23(32-2)11-20(22)26-15-30)27(18-7-3-16(4-8-18)24-13-28)19-9-5-17(6-10-19)25-14-29/h3-12H,1-2H3

> <INCHI_KEY>
AICHIFMREFAQPW-UHFFFAOYSA-N

> <FORMULA>
C23H16N4O5

> <MOLECULAR_WEIGHT>
428.404

> <EXACT_MASS>
428.112069631

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84033004943596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.708130502333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1159850860806904

> <JCHEM_POLAR_SURFACE_AREA>
109.99000000000001

> <JCHEM_REFRACTIVITY>
119.36089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-

> <CAS>
106790-31-2

$$$$