
 CHEMBL473106

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2725    0.0732    0.5449 C   0  0  0  0  0
    2.7827    0.0018    0.3434 C   0  0  0  0  0
    3.4027    1.2998    0.0097 N   0  0  0  0  0
    3.2350    2.4691    0.7894 C   0  0  0  0  0
    2.9751    2.5861    2.1235 C   0  0  0  0  0
    3.1061    1.4584    3.0576 C   0  0  0  0  0
    2.6562    1.5383    4.3295 C   0  0  0  0  0
    2.1177    2.7415    4.8506 N   0  0  0  0  0
    2.1844    3.9077    4.0444 C   0  0  0  0  0
    2.6270    3.8658    2.7674 C   0  0  0  0  0
    1.7656    5.2422    4.6162 C   0  0  0  0  0
    1.5174    2.7848    6.2124 C   0  0  0  0  0
    0.0595    2.4669    6.2866 C   0  0  0  0  0
   -0.9172    2.2134    5.3444 C   0  0  0  0  0
   -2.1160    1.9842    6.0615 C   0  0  0  0  0
   -1.7973    2.1121    7.3921 C   0  0  0  0  0
   -0.4797    2.4042    7.5402 O   0  0  0  0  0
    2.7775    0.3221    5.2164 C   0  0  0  0  0
    3.4118    3.6767   -0.0909 C   0  0  0  0  0
    3.0532    4.8244    0.0994 O   0  0  0  0  0
    4.2330    3.2184   -1.5547 S   0  0  0  0  0
    3.9492    1.5183   -1.2621 C   0  0  0  0  0
    4.3424    0.3916   -2.4361 S   0  0  0  0  0
    0.8633   -0.9358    0.6577 H   0  0  0  0  0
    0.7862    0.5452   -0.3143 H   0  0  0  0  0
    0.9956    0.6390    1.4372 H   0  0  0  0  0
    2.9387   -0.7109   -0.4707 H   0  0  0  0  0
    3.2946   -0.4620    1.1860 H   0  0  0  0  0
    3.6384    0.5712    2.7548 H   0  0  0  0  0
    2.6736    4.7966    2.2182 H   0  0  0  0  0
    1.8287    6.0494    3.8778 H   0  0  0  0  0
    2.4147    5.5217    5.4522 H   0  0  0  0  0
    0.7275    5.2085    4.9614 H   0  0  0  0  0
    1.6759    3.7681    6.6698 H   0  0  0  0  0
    2.0537    2.1041    6.8829 H   0  0  0  0  0
   -0.7711    2.2001    4.2731 H   0  0  0  0  0
   -3.0928    1.7559    5.6585 H   0  0  0  0  0
   -2.3635    2.0309    8.3096 H   0  0  0  0  0
    3.4466    0.5237    6.0587 H   0  0  0  0  0
    3.1846   -0.5421    4.6798 H   0  0  0  0  0
    1.7963    0.0232    5.5988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3 22  1  0  0  0
  3  4  1  0  0  0
  4 19  1  0  0  0
  4  5  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL473106

>  <PubChem CID>
2369069

>  <Formula>
C17H18N2O2S2

>  <Molecular Weight>
346.463000

>  <IUPAC Name>
3-ethyl-4-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]-2-sulfanylidene-1,3-thiazolidin-5-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=C2C=C(N(C(=C2)C)CC3=CC=CO3)C)C(=O)SC1=S

>  <Isomeric SMILES>
CCN1C(=C2C=C(N(C(=C2)C)CC3=CC=CO3)C)C(=O)SC1=S

>  <InChI Std. ID>
InChI=1S/C17H18N2O2S2/c1-4-18-15(16(20)23-17(18)22)13-8-11(2)19(12(3)9-13)10-14-6-5-7-21-14/h5-9H,4,10H2,1-3H3

>  <InChI Key>
AQWLITYTSYRLNQ-UHFFFAOYSA-N

