
 CHEMBL494303

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.9209   -2.1016    3.2317 C   0  0  0  0  0
    2.5164   -3.5606    3.1734 C   0  0  0  0  0
    2.4332   -4.2419    2.0626 N   0  0  0  0  0
    2.8241   -3.6816    0.8937 N   0  0  0  0  0
    2.8449   -4.3751   -0.2846 C   0  0  0  0  0
    3.4348   -3.8817   -1.2542 O   0  0  0  0  0
    2.2174   -5.7382   -0.3984 C   0  0  0  0  0
    3.0717   -6.9700   -0.0215 C   0  0  0  0  0
    1.9855   -8.0335    0.2048 C   0  0  0  0  0
    0.8638   -7.2963    0.7099 N   0  0  0  0  0
    0.9074   -5.9673    0.3128 C   0  0  0  0  0
   -0.0344   -5.1987    0.4205 O   0  0  0  0  0
    4.0594   -6.8139    1.1253 C   0  0  0  0  0
    3.7543   -7.1432    2.4547 C   0  0  0  0  0
    4.6990   -6.9877    3.4726 C   0  0  0  0  0
    5.9689   -6.5024    3.1785 C   0  0  0  0  0
    6.2925   -6.1692    1.8667 C   0  0  0  0  0
    5.3472   -6.3218    0.8492 C   0  0  0  0  0
    2.1372   -4.2706    4.3910 C   0  0  0  0  0
    1.3285   -5.3926    4.4857 C   0  0  0  0  0
    1.2249   -5.8918    5.8145 C   0  0  0  0  0
    1.9485   -5.1312    6.7027 C   0  0  0  0  0
    2.7433   -3.8313    5.9316 S   0  0  0  0  0
    2.0899   -1.4990    2.8505 H   0  0  0  0  0
    3.8058   -1.9158    2.6182 H   0  0  0  0  0
    3.1510   -1.7545    4.2395 H   0  0  0  0  0
    3.2868   -2.7820    0.8713 H   0  0  0  0  0
    1.9477   -5.8438   -1.4617 H   0  0  0  0  0
    3.6632   -7.2849   -0.8923 H   0  0  0  0  0
    1.6720   -8.4757   -0.7481 H   0  0  0  0  0
    2.2515   -8.8405    0.8916 H   0  0  0  0  0
   -0.0050   -7.6874    1.0481 H   0  0  0  0  0
    2.7669   -7.5030    2.7317 H   0  0  0  0  0
    4.4339   -7.2352    4.4976 H   0  0  0  0  0
    6.7011   -6.3799    3.9716 H   0  0  0  0  0
    7.2830   -5.7873    1.6330 H   0  0  0  0  0
    5.6243   -6.0476   -0.1670 H   0  0  0  0  0
    0.8472   -5.8401    3.6228 H   0  0  0  0  0
    0.6522   -6.7652    6.1009 H   0  0  0  0  0
    2.0524   -5.2768    7.7692 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 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494303

>  <PubChem CID>
9696680

>  <Formula>
C17H17N3O2S

>  <Molecular Weight>
327.402000

>  <IUPAC Name>
(3S,4R)-2-oxo-4-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]pyrrolidine-3-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=NNC(=O)C1C(CNC1=O)C2=CC=CC=C2)C3=CC=CS3

>  <Isomeric SMILES>
C/C(=N\NC(=O)[C@H]1[C@@H](CNC1=O)C2=CC=CC=C2)/C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C17H17N3O2S/c1-11(14-8-5-9-23-14)19-20-17(22)15-13(10-18-16(15)21)12-6-3-2-4-7-12/h2-9,13,15H,10H2,1H3,(H,18,21)(H,20,22)/b19-11+/t13-,15-/m0/s1

>  <InChI Key>
GNFXCDMTRHENBV-CJINARDKSA-N

