UC1
  Mrv0541 02241214152D          

 22 23  0  0  0  0            999 V2000
   -0.6408   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.7888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08679

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCOC1=C(Cl)C=CC(NC(=S)C2=C(C)OC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

> <INCHI_KEY>
InChIKey=YZHIXLCGPOTQNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61638461596102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.074677222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.102426549666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
335.848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848623287277483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7631973078125855

> <JCHEM_POLAR_SURFACE_AREA>
34.400000000000006

> <JCHEM_REFRACTIVITY>
97.6317

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

$$$$