Mrv1652306031606062D          

 17 18  0  0  0  0            999 V2000
    4.2868    5.7750    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
    4.2868    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
    4.2868    3.3000    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
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    2.8579    5.7750    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
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
  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
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  4  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042701

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C(O)=NC2=CC=CC=C2)S(=O)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
UZXIHLNNJNITMJ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3S

> <MOLECULAR_WEIGHT>
251.3

> <EXACT_MASS>
251.061614457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.5980820365331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-N-phenyl-5,6-dihydro-1,4lambda4-oxathiine-3-carboximidic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.32394224073366645

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-25.656186678938496

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000003029

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
71.33350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-N-phenyl-5,6-dihydro-1,4lambda4-oxathiine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carboxin sulfoxide

> <CAS>
17757-70-9

$$$$