
 CHEMBL3785142

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.8758   -2.3644    0.2146 C   0  0  0  0  0
    3.2516   -1.7968   -0.0152 C   0  0  0  0  0
    3.5198   -0.6190   -0.6177 C   0  0  0  0  0
    4.9442   -0.1919   -0.8945 C   0  0  0  0  0
    5.9186   -0.7899    0.1261 C   0  0  0  0  0
    5.6168   -2.2352    0.4357 C   0  0  0  0  0
    6.4784   -3.0279    0.8062 O   0  0  0  0  0
    4.2954   -2.5983    0.3958 N   0  0  0  0  0
    5.3665   -0.4972   -2.3267 C   0  0  0  0  0
    5.6895    0.4734   -3.2610 C   0  0  0  0  0
    6.1347   -0.1734   -4.7786 S   0  0  0  0  0
    5.9133   -1.7706   -4.2211 C   0  0  0  0  0
    5.5001   -1.8063   -2.9078 C   0  0  0  0  0
    2.4238    0.3417   -0.9149 C   0  0  0  0  0
    1.3870    0.4163   -0.2726 O   0  0  0  0  0
    2.7670    1.1482   -1.9477 O   0  0  0  0  0
    1.8263    2.1855   -2.2842 C   0  0  0  0  0
    2.6007    3.2652   -3.0305 C   0  0  0  0  0
    0.7131    1.6197   -3.1586 C   0  0  0  0  0
    1.9038   -3.4581    0.2802 H   0  0  0  0  0
    1.1958   -2.1260   -0.6097 H   0  0  0  0  0
    1.4566   -1.9830    1.1508 H   0  0  0  0  0
    5.0129    0.8975   -0.7574 H   0  0  0  0  0
    6.9543   -0.7119   -0.2247 H   0  0  0  0  0
    5.8454   -0.2437    1.0754 H   0  0  0  0  0
    4.1072   -3.5347    0.7400 H   0  0  0  0  0
    5.6798    1.5468   -3.1276 H   0  0  0  0  0
    6.0952   -2.6087   -4.8800 H   0  0  0  0  0
    5.3088   -2.7389   -2.3903 H   0  0  0  0  0
    1.4088    2.6279   -1.3713 H   0  0  0  0  0
    3.0527    2.8646   -3.9447 H   0  0  0  0  0
    3.4233    3.6405   -2.4120 H   0  0  0  0  0
    1.9534    4.1059   -3.2980 H   0  0  0  0  0
    1.1232    1.1458   -4.0571 H   0  0  0  0  0
    0.0132    2.4043   -3.4629 H   0  0  0  0  0
    0.1496    0.8468   -2.6260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3785142

>  <PubChem CID>
127033952

>  <Formula>
C14H17NO3S

>  <Molecular Weight>
279.354000

>  <IUPAC Name>
propan-2-yl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carboxylate

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(CC(=O)N1)C2=CSC=C2)C(=O)OC(C)C

>  <Isomeric SMILES>
CC1=C(C(CC(=O)N1)C2=CSC=C2)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C14H17NO3S/c1-8(2)18-14(17)13-9(3)15-12(16)6-11(13)10-4-5-19-7-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)

>  <InChI Key>
ADPRTIOLMJLNHC-UHFFFAOYSA-N

