
 CHEMBL1210154

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.8767    0.7978   -0.5162 C   0  0  0  0  0
    2.3395    0.6248   -0.1571 C   0  0  0  0  0
    2.8257   -0.4763    0.3338 N   0  0  0  0  0
    1.8260   -1.4532    0.5084 O   0  0  0  0  0
    2.2595   -2.4560    1.3500 C   0  0  0  0  0
    3.3645   -2.5087    1.8701 O   0  0  0  0  0
    1.2310   -3.3558    1.5059 N   0  0  0  0  0
    1.1929   -4.5060    2.3141 C   0  0  0  0  0
    2.2538   -4.9303    3.1159 C   0  0  0  0  0
    2.1322   -6.0801    3.9023 C   0  0  0  0  0
    0.9492   -6.8152    3.8937 C   0  0  0  0  0
   -0.1146   -6.4013    3.0969 C   0  0  0  0  0
    0.0071   -5.2526    2.3104 C   0  0  0  0  0
    3.2496    1.7913   -0.3495 C   0  0  0  0  0
    2.7779    3.0946   -0.1686 C   0  0  0  0  0
    3.6394    4.1742   -0.3441 C   0  0  0  0  0
    4.9727    3.9551   -0.6981 C   0  0  0  0  0
    5.4766    2.6544   -0.8664 C   0  0  0  0  0
    4.5958    1.5744   -0.6823 C   0  0  0  0  0
    6.8809    2.4142   -1.2509 C   0  0  0  0  0
    7.4044    1.4017   -2.0388 C   0  0  0  0  0
    8.8181    1.4955   -2.2025 C   0  0  0  0  0
    9.3424    2.5713   -1.5257 C   0  0  0  0  0
    8.1393    3.4485   -0.6915 S   0  0  0  0  0
    0.7236    1.6409   -1.1946 H   0  0  0  0  0
    0.2990    0.9582    0.3986 H   0  0  0  0  0
    0.5028   -0.0946   -1.0268 H   0  0  0  0  0
    0.4039   -3.1289    0.9745 H   0  0  0  0  0
    3.1930   -4.3871    3.1562 H   0  0  0  0  0
    2.9665   -6.3975    4.5229 H   0  0  0  0  0
    0.8587   -7.7077    4.5072 H   0  0  0  0  0
   -1.0397   -6.9718    3.0878 H   0  0  0  0  0
   -0.8396   -4.9505    1.7001 H   0  0  0  0  0
    1.7516    3.2876    0.1305 H   0  0  0  0  0
    3.2780    5.1898   -0.2017 H   0  0  0  0  0
    5.6136    4.8223   -0.8433 H   0  0  0  0  0
    4.9559    0.5525   -0.7889 H   0  0  0  0  0
    6.7993    0.6274   -2.4947 H   0  0  0  0  0
    9.4173    0.8084   -2.7871 H   0  0  0  0  0
   10.3766    2.8830   -1.4748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 14  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1210154

>  <PubChem CID>
44469677

>  <Formula>
C19H16N2O2S

>  <Molecular Weight>
336.409000

>  <IUPAC Name>
[(E)-1-(3-thiophen-2-ylphenyl)ethylideneamino] N-phenylcarbamate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=NOC(=O)NC1=CC=CC=C1)C2=CC=CC(=C2)C3=CC=CS3

>  <Isomeric SMILES>
C/C(=N\OC(=O)NC1=CC=CC=C1)/C2=CC=CC(=C2)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)/b21-14+

>  <InChI Key>
CQUWKHKELQQYRI-KGENOOAVSA-N

