
 CHEMBL493704

 40 42  0  0  0  0  0  0  0  0999 V2000
    7.7993   -6.7911   -0.2692 C   0  0  0  0  0
    6.7065   -7.6354    0.3588 C   0  0  0  0  0
    5.4355   -7.3634    0.2308 N   0  0  0  0  0
    5.0544   -6.2650   -0.4733 N   0  0  0  0  0
    3.7371   -5.8781   -0.5946 C   0  0  0  0  0
    3.4720   -4.8623   -1.2359 O   0  0  0  0  0
    2.7099   -6.7478    0.0886 C   0  0  0  0  0
    2.7456   -6.7264    1.6355 C   0  0  0  0  0
    1.3176   -7.1438    2.0022 C   0  0  0  0  0
    0.5218   -6.6425    0.9233 N   0  0  0  0  0
    1.2643   -6.4496   -0.2276 C   0  0  0  0  0
    0.7693   -6.1892   -1.3090 O   0  0  0  0  0
    3.1035   -5.4273    2.3465 C   0  0  0  0  0
    2.7020   -4.1646    1.8866 C   0  0  0  0  0
    3.0207   -3.0083    2.6034 C   0  0  0  0  0
    3.7271   -3.0966    3.7996 C   0  0  0  0  0
    4.1217   -4.3418    4.2788 C   0  0  0  0  0
    3.8147   -5.4972    3.5575 C   0  0  0  0  0
    7.0374   -8.7940    1.1868 C   0  0  0  0  0
    6.1539   -9.7327    1.7031 C   0  0  0  0  0
    6.7977  -10.7306    2.4939 C   0  0  0  0  0
    8.1483  -10.5109    2.5527 C   0  0  0  0  0
    8.6405   -9.1421    1.6913 S   0  0  0  0  0
    9.3357  -11.6095    3.4964 Br  0  0  0  0  0
    8.7749   -7.2777   -0.2685 H   0  0  0  0  0
    7.8756   -5.8456    0.2760 H   0  0  0  0  0
    7.5562   -6.5826   -1.3153 H   0  0  0  0  0
    5.7275   -5.6454   -0.9100 H   0  0  0  0  0
    2.8583   -7.7801   -0.2607 H   0  0  0  0  0
    3.4440   -7.4970    1.9865 H   0  0  0  0  0
    1.2155   -8.2349    2.0025 H   0  0  0  0  0
    0.9498   -6.7475    2.9530 H   0  0  0  0  0
   -0.4897   -6.5940    0.8993 H   0  0  0  0  0
    2.1319   -4.0500    0.9663 H   0  0  0  0  0
    2.7085   -2.0378    2.2252 H   0  0  0  0  0
    3.9642   -2.1955    4.3586 H   0  0  0  0  0
    4.6648   -4.4150    5.2170 H   0  0  0  0  0
    4.1298   -6.4591    3.9565 H   0  0  0  0  0
    5.0861   -9.7027    1.5173 H   0  0  0  0  0
    6.2884  -11.5518    2.9832 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 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  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 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  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 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493704

>  <PubChem CID>
25108338

>  <Formula>
C17H16BrN3O2S

>  <Molecular Weight>
406.298000

>  <IUPAC Name>
(3S,4R)-N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=NNC(=O)C1C(CNC1=O)C2=CC=CC=C2)C3=CC=C(S3)Br

>  <Isomeric SMILES>
C/C(=N\NC(=O)[C@H]1[C@@H](CNC1=O)C2=CC=CC=C2)/C3=CC=C(S3)Br

>  <InChI Std. ID>
InChI=1S/C17H16BrN3O2S/c1-10(13-7-8-14(18)24-13)20-21-17(23)15-12(9-19-16(15)22)11-5-3-2-4-6-11/h2-8,12,15H,9H2,1H3,(H,19,22)(H,21,23)/b20-10+/t12-,15-/m0/s1

>  <InChI Key>
IXWJNJAJGQXLEK-DNIDMCMJSA-N

