Mrv1652306031609222D          

 36 40  0  0  0  0            999 V2000
   -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
    1.4289   -1.6500    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    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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   -1.2375    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.4750    0.0000 C   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
    2.1434    2.0625    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  2  0  0  0  0
 22  6  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 27  1  0  0  0  0
 32 24  1  0  0  0  0
 32 28  1  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  2  0  0  0  0
 36 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045506

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(C)=C1NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC2=C(C)C=CC=C2CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3

> <INCHI_KEY>
NPJJGMRERPXCSE-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O2

> <MOLECULAR_WEIGHT>
474.604

> <EXACT_MASS>
474.230728214

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.37671530853052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis[(2-ethyl-6-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
11.341380512666667

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.573195831655482

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.573195831655482

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05770408620449052

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
147.49019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis[(2-ethyl-6-methylphenyl)amino]anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone

> <CAS>
41611-76-1

$$$$