UC2
  Mrv0541 02241214152D          

 23 24  0  0  0  0            999 V2000
    0.8728    3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.2552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6619    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.2545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08680

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CO1)C(=S)NC1=CC(\C=N\OC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+

> <INCHI_KEY>
InChIKey=PLGIIOKXCKDKEU-VXLYETTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84811119635973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.085576259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.052754226666666

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
350.863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.865608596224453

> <JCHEM_PKA_STRONGEST_BASIC>
2.521613752304013

> <JCHEM_POLAR_SURFACE_AREA>
46.760000000000005

> <JCHEM_REFRACTIVITY>
100.74390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(1E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE

$$$$