Mrv1572004221606302D          

 26 28  0  0  0  0            999 V2000
   -0.8250   -0.0000    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 10 20  1  4  0  0  0
 21 17  2  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26  1  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020187

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C2C(=O)C(=COC2=C1)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

> <INCHI_KEY>
ANMATWQYLIFGOK-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O6S

> <MOLECULAR_WEIGHT>
374.37

> <EXACT_MASS>
374.057257353

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27821614780753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)carboximidic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.2486536876666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.886724773422367

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9600934365274636

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03387629094190814

> <JCHEM_POLAR_SURFACE_AREA>
114.29000000000002

> <JCHEM_REFRACTIVITY>
93.31199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iguratimod

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iguratimod

> <CAS>
123663-49-0

$$$$