Mrv1652306031608062D          

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M  END
> <DATABASE_ID>
CHEM012531

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)

> <INCHI_KEY>
IAFBRPFISOTXSO-UHFFFAOYSA-N

> <FORMULA>
C36H34Cl2N6O4

> <MOLECULAR_WEIGHT>
685.61

> <EXACT_MASS>
684.201859

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41925222121961

> <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-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2,4-dimethylphenyl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
10.641674170031743

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.991867611615029

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1100736004764915

> <JCHEM_PKA_STRONGEST_BASIC>
2.5824340360159908

> <JCHEM_POLAR_SURFACE_AREA>
148.75999999999996

> <JCHEM_REFRACTIVITY>
195.31940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[3,3'-dichloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2,4-dimethylphenyl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
5102-83-0

> <SYNONYMS>
2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]; Pigment Yellow 13

> <TYPES>
PMT

$$$$