Mrv1572004191602152D          

 18 19  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
    1.3189    6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    5.4879    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
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008120

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
AMEKQAFGQBKLKX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO4S

> <MOLECULAR_WEIGHT>
267.3

> <EXACT_MASS>
267.056529077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.098449181117765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ⁶-oxathiine-3-carboximidic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.38734148118148537

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.17901976005549

> <JCHEM_PKA_STRONGEST_BASIC>
2.846042196491623

> <JCHEM_POLAR_SURFACE_AREA>
75.96000000000001

> <JCHEM_REFRACTIVITY>
70.3963

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plant wax

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxycarboxin

> <CAS>
5259-88-1

> <SYNONYMS>
2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ⁶-oxathiine-3-carboxamide

$$$$