Mrv1652306031608132D          

 50 53  0  0  0  0            999 V2000
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    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
    3.5724   14.4375    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
    0.0000    7.4250    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   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    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
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
   -1.4289    7.4250    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
   -0.7145   11.1375    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    7.0125    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
    1.4289   12.3750    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
    2.8579   13.2000    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    8.2500    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    8.6625    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   10.7250    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   11.1375    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
   -2.1434    8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    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    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    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
   -0.7145   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    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
    3.5724   13.6125    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25  9  2  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 29  2  0  0  0  0
 32 18  1  0  0  0  0
 32 30  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 25  1  0  0  0  0
 39 35  1  0  0  0  0
 40 26  1  0  0  0  0
 40 36  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  4  0  0  0
 43 41  2  0  0  0  0
 44 34  1  4  0  0  0
 44 42  2  0  0  0  0
 45 21  2  0  0  0  0
 46 22  2  0  0  0  0
 47 35  2  0  0  0  0
 48 36  2  0  0  0  0
 49  5  1  0  0  0  0
 49 27  1  0  0  0  0
 50  6  1  0  0  0  0
 50 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044414

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=CC=C(NC(=O)C(N=NC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(=O)NC2=CC=C(OCC)C=C2)C(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)

> <INCHI_KEY>
LNBRYDZEIVHGHO-UHFFFAOYSA-N

> <FORMULA>
C36H34Cl2N6O6

> <MOLECULAR_WEIGHT>
717.6

> <EXACT_MASS>
716.1916882

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
76.70255442009508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
8.327382713999999

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42740356405523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.828337310369225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6379379985381632

> <JCHEM_POLAR_SURFACE_AREA>
160.23999999999995

> <JCHEM_REFRACTIVITY>
196.06800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide]

> <CAS>
31775-20-9

> <TYPES>
PMT

$$$$