Mrv1652306031608322D          

 36 39  0  0  0  0            999 V2000
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
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 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
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 19 12  2  0  0  0  0
 20 10  2  0  0  0  0
 20 14  1  0  0  0  0
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 24 23  2  0  0  0  0
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 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  2  1  0  0  0  0
 29 20  1  4  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  1  4  0  0  0
 31 30  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044751

> <DATABASE_NAME>
chemdb

> <SMILES>
CNS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)N=NC1=C(O)C(=CC2=CC=CC=C12)C(O)=NC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H20Cl2N4O4S/c1-14-7-3-6-10-20(14)29-25(33)17-11-15-8-4-5-9-16(15)23(24(17)32)31-30-21-12-19(27)22(13-18(21)26)36(34,35)28-2/h3-13,28,32H,1-2H3,(H,29,33)

> <INCHI_KEY>
YCYYIMYGRULBKO-UHFFFAOYSA-N

> <FORMULA>
C25H20Cl2N4O4S

> <MOLECULAR_WEIGHT>
543.42

> <EXACT_MASS>
542.0582317

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
54.720700842850235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[2,5-dichloro-4-(methylsulfamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
8.085609977666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.275105515148708

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.702060587491897

> <JCHEM_PKA_STRONGEST_BASIC>
0.7548468724539317

> <JCHEM_POLAR_SURFACE_AREA>
123.71000000000001

> <JCHEM_REFRACTIVITY>
146.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[2,5-dichloro-4-(methylsulfamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2,5-dichloro-4-(N-methylsulfamoyl)phenylazo)-2-hydroxy-N-(2-tolyl)-3-naphthamide

> <CAS>
85776-13-2

$$$$