Mrv0541 06191310352D          

 17 18  0  0  0  0            999 V2000
    8.3443   -3.1682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508   -5.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008   -3.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0633   -4.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008   -5.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637   -4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0633   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883   -4.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006   -2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  1 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022022

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)

> <INCHI_KEY>
KWEAXQJUQDQMNY-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O3S

> <MOLECULAR_WEIGHT>
252.29

> <EXACT_MASS>
252.05686295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.75182620058347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-[1-(1-oxo-1λ⁴-benzothiophen-2-yl)ethyl]urea

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.11503763866666655

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92378470756903

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456536002196473

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
67.06310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-[1-(1-oxo-1λ⁴-benzothiophen-2-yl)ethyl]urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zileuton sulfoxide

$$$$