
 CHEMBL493494

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3555   -7.2373    1.5402 C   0  0  0  0  0
    5.9642   -7.7187    1.1801 C   0  0  0  0  0
    4.8828   -7.0095    1.3587 N   0  0  0  0  0
    5.0183   -5.7381    1.8208 N   0  0  0  0  0
    3.9522   -4.8910    2.0311 C   0  0  0  0  0
    4.1763   -3.7208    2.3336 O   0  0  0  0  0
    2.5710   -5.4811    1.8979 C   0  0  0  0  0
    2.0358   -6.2416    3.1344 C   0  0  0  0  0
    0.5220   -6.2178    2.8746 C   0  0  0  0  0
    0.3084   -4.9764    2.1911 N   0  0  0  0  0
    1.4597   -4.5161    1.5782 C   0  0  0  0  0
    1.4895   -3.5564    0.8285 O   0  0  0  0  0
    2.3037   -5.7117    4.5399 C   0  0  0  0  0
    2.3451   -6.6297    5.6061 C   0  0  0  0  0
    2.5191   -6.1997    6.9244 C   0  0  0  0  0
    2.6587   -4.8437    7.2018 C   0  0  0  0  0
    2.6102   -3.9198    6.1624 C   0  0  0  0  0
    2.4205   -4.3484    4.8449 C   0  0  0  0  0
    5.8104   -9.1173    0.6717 C   0  0  0  0  0
    4.7551   -9.8611    1.2289 C   0  0  0  0  0
    4.5475  -11.1926    0.8660 C   0  0  0  0  0
    5.3954  -11.7999   -0.0542 C   0  0  0  0  0
    6.4291  -11.0658   -0.6366 C   0  0  0  0  0
    6.6302   -9.7203   -0.2939 C   0  0  0  0  0
    7.9641   -8.7997   -1.2858 Br  0  0  0  0  0
    8.0805   -8.0541    1.5523 H   0  0  0  0  0
    7.3500   -6.8101    2.5475 H   0  0  0  0  0
    7.6742   -6.4697    0.8288 H   0  0  0  0  0
    5.9302   -5.3014    1.8976 H   0  0  0  0  0
    2.5709   -6.1664    1.0377 H   0  0  0  0  0
    2.4068   -7.2743    3.0990 H   0  0  0  0  0
    0.2262   -7.0218    2.1916 H   0  0  0  0  0
   -0.1044   -6.2585    3.7705 H   0  0  0  0  0
   -0.5835   -4.5256    2.0265 H   0  0  0  0  0
    2.2257   -7.6951    5.4204 H   0  0  0  0  0
    2.5398   -6.9232    7.7352 H   0  0  0  0  0
    2.7977   -4.5051    8.2250 H   0  0  0  0  0
    2.7140   -2.8580    6.3724 H   0  0  0  0  0
    2.3603   -3.5851    4.0721 H   0  0  0  0  0
    4.0879   -9.4038    1.9571 H   0  0  0  0  0
    3.7256  -11.7540    1.3040 H   0  0  0  0  0
    5.2423  -12.8400   -0.3330 H   0  0  0  0  0
    7.0654  -11.5511   -1.3743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  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 30  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  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 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493494

>  <PubChem CID>
25108280

>  <Formula>
C19H18BrN3O2

>  <Molecular Weight>
400.276000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=NNC(=O)C1C(CNC1=O)C2=CC=CC=C2)C3=CC=CC=C3Br

>  <Isomeric SMILES>
C/C(=N\NC(=O)[C@H]1[C@@H](CNC1=O)C2=CC=CC=C2)/C3=CC=CC=C3Br

>  <InChI Std. ID>
InChI=1S/C19H18BrN3O2/c1-12(14-9-5-6-10-16(14)20)22-23-19(25)17-15(11-21-18(17)24)13-7-3-2-4-8-13/h2-10,15,17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+/t15-,17-/m0/s1

>  <InChI Key>
AHFKNFTVRFWWJP-OPJNVNOGSA-N

