Mrv1652306031609102D          

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M  END
> <DATABASE_ID>
CHEM012637

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(C)C=CC(Cl)=C1)C(=O)NC1=CC(C)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(C)C=CC(Cl)=C2)C(C)=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)

> <INCHI_KEY>
MLIPLRICHBJSFY-UHFFFAOYSA-N

> <FORMULA>
C44H38Cl4N8O6

> <MOLECULAR_WEIGHT>
916.64

> <EXACT_MASS>
914.1668418

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
94.51397209703521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2,5-dimethylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
13.182341836

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.649108889610643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.047281630943436

> <JCHEM_PKA_STRONGEST_BASIC>
1.0770311215820827

> <JCHEM_POLAR_SURFACE_AREA>
206.95999999999995

> <JCHEM_REFRACTIVITY>
250.85980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2,5-dimethylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)-

> <CAS>
5280-80-8

> <SYNONYMS>
3,3'-[(2,5-dimethyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-(5-chloro-o-tolyl)benzamide]

$$$$