Mrv1718003271813492D          

 23 24  0  0  0  0            999 V2000
    3.7806    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.8081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    1.4688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    0.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  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
 10  9  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
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 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>
PLGIIOKXCKDKEU-VXLYETTFSA-N

> <FORMULA>
C17H19ClN2O2S

> <MOLECULAR_WEIGHT>
350.863

> <EXACT_MASS>
350.085576259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.848111196358516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.865608596219442

> <JCHEM_PKA_STRONGEST_BASIC>
2.5216132271041984

> <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-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid

$$$$