Mrv1652306031609242D          

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M  END
> <DATABASE_ID>
CHEM045532

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=C(C=C1Cl)N=C(O)C1=CC2=CC=CC=C2\C(=N/NC2=C(OC)C=CC(=C2)C(=O)NC2=CC=C(C=C2)C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H28ClN5O7/c1-45-27-13-10-20(33(43)37-21-11-8-18(9-12-21)32(36)42)15-26(27)39-40-30-22-7-5-4-6-19(22)14-23(31(30)41)34(44)38-25-16-24(35)28(46-2)17-29(25)47-3/h4-17,39H,1-3H3,(H2,36,42)(H,37,43)(H,38,44)/b40-30+

> <INCHI_KEY>
VITGLXQQMBOIOD-QSWGGJQDSA-N

> <FORMULA>
C34H28ClN5O7

> <MOLECULAR_WEIGHT>
654.08

> <EXACT_MASS>
653.167726

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27810019926946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-(2-{5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}hydrazin-1-ylidene)-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.948024155668385

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.238768041698844

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.488470793391409

> <JCHEM_PKA_STRONGEST_BASIC>
1.6856563566490508

> <JCHEM_POLAR_SURFACE_AREA>
173.92999999999995

> <JCHEM_REFRACTIVITY>
181.81570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-(2-{5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}hydrazin-1-ylidene)-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

> <CAS>
59487-23-9

$$$$