Mrv1652306031606532D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -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
   -0.7145   -0.4125    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    0.8250    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
   -1.4289    2.4750    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  4  0  0  0
 13 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043426

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(C)=C1N=C(O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
QPVPJECIHVSBLZ-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.3

> <EXACT_MASS>
257.072179141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.1842013611403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-ethyl-6-methylphenyl)-2-sulfoethanimidic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
2.683880095825589

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9718894764581565

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.42170172040242

> <JCHEM_PKA_STRONGEST_BASIC>
0.9324548025293345

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
66.7033

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-ethyl-6-methylphenyl)-2-sulfoethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite CGA 368208 of S-Metolachlor

$$$$