Mrv1652306031609112D          

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M  END
> <DATABASE_ID>
CHEM045374

> <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(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(C)C=CC(Cl)=C2)C(C)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)

> <INCHI_KEY>
ADHAFJLXGIAZAN-UHFFFAOYSA-N

> <FORMULA>
C42H32Cl6N8O6

> <MOLECULAR_WEIGHT>
957.47

> <EXACT_MASS>
954.057597

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
94.60543517802462

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

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
13.363588410000002

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.621165623374751

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.019353844719664

> <JCHEM_PKA_STRONGEST_BASIC>
1.0769617261079525

> <JCHEM_POLAR_SURFACE_AREA>
206.95999999999995

> <JCHEM_REFRACTIVITY>
250.38700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
5580-58-5

$$$$