Mrv1652306031609092D          

 34 39  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -2.1434   -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
   -1.4289   -0.0000    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
   -1.4289   -1.6500    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
    2.1434   -0.4125    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
    2.1434   -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   -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
   -0.7145   -0.4125    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
   -0.7145   -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   -1.6500    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
    0.7145   -0.4125    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
    0.7145   -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
    0.0000   -0.0000    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
    0.0000   -1.6500    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 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
    0.0000    0.8250    0.0000 O   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
    0.0000   -2.4750    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  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
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012243

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(C=C1)C1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2

> <INCHI_KEY>
KNMQFBWXSICVQC-UHFFFAOYSA-N

> <FORMULA>
C28H16N2O4

> <MOLECULAR_WEIGHT>
444.446

> <EXACT_MASS>
444.111007003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.298383303124595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-diamino-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
5.153539787333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47032474965485

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47032474965485

> <JCHEM_PKA_STRONGEST_BASIC>
1.755517452398248

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
130.78099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diamino-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
[1,1'-Bianthracene]-9,9',10,10'-tetrone, 4,4'-diamino-

> <CAS>
4051-63-2

> <SYNONYMS>
4,4'-diamino[1,1'-bianthracene]-9,9',10,10'-tetraone

$$$$