Mrv1652306031609252D          

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M  END
> <DATABASE_ID>
CHEM014192

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC(N=NC(C(C)=O)C(=O)NC2=CC=C(NC(=O)C(N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC)C(C)=O)C=C2)=C(C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)

> <INCHI_KEY>
BZKXDIAAIOXKAH-UHFFFAOYSA-N

> <FORMULA>
C34H32N6O12

> <MOLECULAR_WEIGHT>
716.66

> <EXACT_MASS>
716.207820494

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
73.38574720860048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethyl 2-[2-(1-{[4-(2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]carbamoyl}-2-oxopropyl)diazen-1-yl]benzene-1,4-dicarboxylate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.087702477333331

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.51277454879489

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.489653231479572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4454592327869324

> <JCHEM_POLAR_SURFACE_AREA>
246.9799999999999

> <JCHEM_REFRACTIVITY>
186.99980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl 2-[2-(1-{[4-(2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]carbamoyl}-2-oxopropyl)diazen-1-yl]benzene-1,4-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Benzenedicarboxylic acid, 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis-, tetramethyl ester

> <CAS>
68516-73-4

> <SYNONYMS>
tetramethyl 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxoethane-1,2-diyl)azo]]bisterephthalate

$$$$