744
  Mrv0541 02231214582D          

 16 17  0  0  1  0            999 V2000
    3.8597    1.1874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.1910    0.0000 C   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
M  END
> <DATABASE_ID>
DB00744

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

> <INCHI_KEY>
MWLSOWXNZPKENC-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>
-0.014320312643828458

> <JCHEM_AVERAGE_POLARIZABILITY>
24.137720482183898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.006172834999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83778309271064

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494153581458329

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
61.95950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00744

> <SECONDARY_ACCESSION_NUMBERS>
APRD00265

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Zileuton

> <SYNONYMS>
(±)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea; Leutrol; N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea; N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea; Zileuton; Zileutón; Zileutonum

> <PRODUCTS>
Zileuton; Zyflo; Zyflo CR

$$$$