Mrv1652306031609262D          

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M  END
> <DATABASE_ID>
CHEM015026

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=CC=CC=C1OCCOC1=CC=CC=C1N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)

> <INCHI_KEY>
PUNNQKXGKNOLTB-UHFFFAOYSA-N

> <FORMULA>
C36H32N10O8

> <MOLECULAR_WEIGHT>
732.714

> <EXACT_MASS>
732.24045803

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10662919557366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(2-{2-[2-(2-{1-[(2-hydroxy-1H-1,3-benzodiazol-6-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)phenoxy]ethoxy}phenyl)diazen-1-yl]-3-oxobutanimidic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.3869598147818785

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6730534374149642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0747450505401068

> <JCHEM_PKA_STRONGEST_BASIC>
4.039519345508761

> <JCHEM_POLAR_SURFACE_AREA>
265.0399999999999

> <JCHEM_REFRACTIVITY>
198.15360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-2-[2-(2-{2-[2-(2-{1-[(2-hydroxy-3H-1,3-benzodiazol-5-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)phenoxy]ethoxy}phenyl)diazen-1-yl]-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, 2,2'-[1,2-ethanediylbis(oxy-2,1-phenyleneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-

> <CAS>
77804-81-0

> <SYNONYMS>
2,2'-[ethylenebis(oxyphenyl-2,1-eneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide

$$$$