Mrv1652306031608052D          

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M  END
> <DATABASE_ID>
CHEM012409

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1N=C(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=CC=C1OC)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

> <INCHI_KEY>
VTGOEJALMFECDQ-UHFFFAOYSA-N

> <FORMULA>
C34H30Cl2N6O6

> <MOLECULAR_WEIGHT>
689.55

> <EXACT_MASS>
688.1603881

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4901357736373

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

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
9.068680145333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0402358185051033

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4406151973920336

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5011138969824865

> <JCHEM_POLAR_SURFACE_AREA>
167.21999999999994

> <JCHEM_REFRACTIVITY>
188.08100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

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

> <CAS>
4531-49-1

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

> <TYPES>
PMT

$$$$