Mrv1652306031606562D          

 31 33  0  0  0  0            999 V2000
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  4  0  0  0
 24 19  2  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043461

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(NC1=C(OC2=C(C=C(Cl)C=C2)S(O)(=O)=O)C=CC(Cl)=C1)=NC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)

> <INCHI_KEY>
MKUMTCOTMQPYTQ-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl4N2O5S

> <MOLECULAR_WEIGHT>
522.17

> <EXACT_MASS>
519.9221035

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
47.02687551860064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)-C-hydroxycarbonimidoyl]amino}phenoxy)benzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.6170369648982104

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-2.5889344393136433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.569080758689144

> <JCHEM_PKA_STRONGEST_BASIC>
14.815505501875272

> <JCHEM_POLAR_SURFACE_AREA>
108.22000000000001

> <JCHEM_REFRACTIVITY>
122.89039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)-C-hydroxycarbonimidoyl]amino}phenoxy)benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-chloro-2-[4-chloro-2-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]benzenesulphonate

> <CAS>
3567-25-7

$$$$