Mrv1718010271711062D          

 17 18  0  0  0  0            999 V2000
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00138

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N(O)C(O)=N)C1=CC2=C(S1)C=C(O)C=C2

> <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>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.188123859816745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1-benzothiophen-6-ol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5529348918019104

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.405774872234172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.209890212891497

> <JCHEM_PKA_STRONGEST_BASIC>
6.038508028836427

> <JCHEM_POLAR_SURFACE_AREA>
87.78000000000002

> <JCHEM_REFRACTIVITY>
74.877

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1-benzothiophen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00138

> <NAME>
Hydroxyzileuton

$$$$