
 CHEMBL459724

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.5898    1.0060    0.5771 C   0  0  0  0  0
    0.8970   -0.2558    1.0335 C   0  0  0  0  0
    1.0433   -1.4583    0.5552 N   0  0  0  0  0
    1.8394   -1.8176   -0.5113 N   0  0  0  0  0
    2.2751   -0.9080   -1.5521 C   0  0  0  0  0
    2.2301   -3.1694   -0.6274 C   0  0  0  0  0
    3.0021   -3.5547   -1.5084 O   0  0  0  0  0
    1.6226   -4.1230    0.3794 C   0  0  0  0  0
    0.2541   -4.7184   -0.0154 C   0  0  0  0  0
    0.1925   -5.9623    0.8832 C   0  0  0  0  0
    1.5635   -6.3729    0.9980 N   0  0  0  0  0
    2.4443   -5.3378    0.7352 C   0  0  0  0  0
    3.6481   -5.4127    0.8894 O   0  0  0  0  0
   -0.0076   -5.1444   -1.4586 C   0  0  0  0  0
   -1.3076   -5.0111   -1.9775 C   0  0  0  0  0
   -1.6266   -5.4798   -3.2557 C   0  0  0  0  0
   -0.6503   -6.0885   -4.0391 C   0  0  0  0  0
    0.6422   -6.2267   -3.5441 C   0  0  0  0  0
    0.9601   -5.7658   -2.2632 C   0  0  0  0  0
    0.0007   -0.1087    2.2240 C   0  0  0  0  0
    0.0384   -1.0898    3.2226 C   0  0  0  0  0
   -0.7488   -0.9416    4.3635 C   0  0  0  0  0
   -1.5748    0.1708    4.5167 C   0  0  0  0  0
   -1.6241    1.1410    3.5149 C   0  0  0  0  0
   -0.8401    1.0012    2.3668 C   0  0  0  0  0
   -0.6826   -2.2542    5.7221 Br  0  0  0  0  0
    1.4653    1.8209    1.2970 H   0  0  0  0  0
    1.1776    1.3409   -0.3758 H   0  0  0  0  0
    2.6664    0.8357    0.5001 H   0  0  0  0  0
    3.1526   -0.3572   -1.2089 H   0  0  0  0  0
    1.4578   -0.2401   -1.8299 H   0  0  0  0  0
    2.5657   -1.4507   -2.4587 H   0  0  0  0  0
    1.5251   -3.6114    1.3463 H   0  0  0  0  0
   -0.5355   -4.0105    0.2700 H   0  0  0  0  0
   -0.1578   -5.7074    1.8888 H   0  0  0  0  0
   -0.4088   -6.7887    0.4916 H   0  0  0  0  0
    1.8952   -7.2654    1.3415 H   0  0  0  0  0
   -2.0947   -4.5544   -1.3809 H   0  0  0  0  0
   -2.6397   -5.3773   -3.6357 H   0  0  0  0  0
   -0.8958   -6.4581   -5.0302 H   0  0  0  0  0
    1.4103   -6.7019   -4.1499 H   0  0  0  0  0
    1.9789   -5.9138   -1.9124 H   0  0  0  0  0
    0.6949   -1.9494    3.1191 H   0  0  0  0  0
   -2.1831    0.2906    5.4104 H   0  0  0  0  0
   -2.2714    2.0073    3.6306 H   0  0  0  0  0
   -0.8990    1.7631    1.5933 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 20  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL459724

>  <PubChem CID>
25108341

>  <Formula>
C20H20BrN3O2

>  <Molecular Weight>
414.303000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H20BrN3O2/c1-13(15-9-6-10-16(21)11-15)23-24(2)20(26)18-17(12-22-19(18)25)14-7-4-3-5-8-14/h3-11,17-18H,12H2,1-2H3,(H,22,25)/b23-13+/t17-,18-/m0/s1

>  <InChI Key>
GAWDAEQJMOURHQ-SGASUCAWSA-N

