Mrv1652306031608062D          

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 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044357

> <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=CC=C(C)C=C1)C(=O)NC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Cl2N6O4/c1-19-5-11-25(12-6-19)37-33(45)31(21(3)43)41-39-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)40-42-32(22(4)44)34(46)38-26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

> <INCHI_KEY>
UCUHCYVCVYRSER-UHFFFAOYSA-N

> <FORMULA>
C34H30Cl2N6O4

> <MOLECULAR_WEIGHT>
657.55

> <EXACT_MASS>
656.1705589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
70.47469617106539

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

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
8.955952114666667

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.253467173591218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.653195280913131

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4779653590205988

> <JCHEM_POLAR_SURFACE_AREA>
141.77999999999997

> <JCHEM_REFRACTIVITY>
183.72680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
6358-37-8

> <TYPES>
PMT

$$$$