Mrv1652306031606192D          

 25 26  0  0  0  0            999 V2000
   -8.5737    6.6000    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
   -1.4289    2.4750    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    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
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 25 12  1  0  0  0  0
 18 25  1  4  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042844

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)

> <INCHI_KEY>
SNWQKAWITMVCQW-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O6S

> <MOLECULAR_WEIGHT>
362.36

> <EXACT_MASS>
362.057257353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.801607255799716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-{[(1-hydroxyethylidene)amino]sulfonyl}phenyl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.6848534093333327

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.428724027417114

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.910148765204999

> <JCHEM_PKA_STRONGEST_BASIC>
-3.28204389425289

> <JCHEM_POLAR_SURFACE_AREA>
133.13

> <JCHEM_REFRACTIVITY>
90.89319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(1-hydroxyethylidene)aminosulfonyl]phenyl}carbamoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
enterosulphamid

> <CAS>
131-69-1

$$$$