Mrv1652306031609112D          

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    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM012804

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=CC=CC(Cl)=C2C)C(C)=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)

> <INCHI_KEY>
PFTIMORLWNOYIQ-UHFFFAOYSA-N

> <FORMULA>
C43H35Cl5N8O6

> <MOLECULAR_WEIGHT>
937.05

> <EXACT_MASS>
934.1122194

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
94.1663228339129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
13.272965123

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.639789242809458

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.03786567308711

> <JCHEM_PKA_STRONGEST_BASIC>
1.156819303328343

> <JCHEM_POLAR_SURFACE_AREA>
206.95999999999995

> <JCHEM_REFRACTIVITY>
250.62340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
5580-57-4

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

$$$$