Mrv0541 09061308462D          

 16 17  0  0  0  0            999 V2000
    8.3440   -2.8565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -4.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -4.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004   -2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
  1 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01255

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)

> <INCHI_KEY>
KGUIRZVMBWMQQZ-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2S

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.061948328

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.584012745080245e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
24.112816378454667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(1-oxo-1lambda4-benzothiophen-2-yl)ethyl]urea

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.11821936599999999

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.423670195152825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7307487574806544

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
65.29850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01255

> <NAME>
Dehydroxyzileuton sulfoxide

$$$$