Mrv0541 06191310352D          

 17 18  0  0  0  0            999 V2000
    8.7015   -2.8567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -3.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204   -4.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -4.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015   -4.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204   -2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2455   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -2.6956    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
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022021

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
ZQQVPNNYZLDMMO-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O3S

> <MOLECULAR_WEIGHT>
252.29

> <EXACT_MASS>
252.05686295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.184521361907805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.7026075133333332

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509947383595595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.733797170852904

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494153654142637

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
63.94040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxyzileuton

$$$$