9554696
  -OEChem-03271813493D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.4522   -4.2338   -1.1041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.3334    1.7202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.1052   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.6437   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.7096    1.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.2269    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    1.2158    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.3826    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.5786   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.8003    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.5329    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.8341   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.0050    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    1.5291    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.2324   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.6486    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.7766   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -2.8842    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -3.1796   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -3.7075   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.2754    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.3144   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.9422   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    2.5734   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    3.2993    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.1920    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    0.7274   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    1.8325   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.4272    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    0.6036    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.5822    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -0.1206    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.0106    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.2214    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.6865   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -3.3085    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.7584   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.3333    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    1.9482   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.2829   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.3469   -3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    3.6305   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 35  1  0  0  0  0
 17 22  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
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 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLGIIOKXCKDKEU-VXLYETTFSA-N/SDF?record_type=3d

> <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

$$$$