
 CHEMBL240106

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.5622    5.7840    7.6320 C   0  0  0  0  0
    0.5088    6.1051    6.2484 O   0  0  0  0  0
    1.0630    5.2091    5.3708 C   0  0  0  0  0
    1.2022    5.6534    4.0426 C   0  0  0  0  0
    1.7987    4.8324    3.0676 C   0  0  0  0  0
    2.1870    3.5334    3.4128 C   0  0  0  0  0
    2.0152    3.0843    4.7202 C   0  0  0  0  0
    1.4635    3.9126    5.7002 C   0  0  0  0  0
    2.5393    1.3252    5.1785 Br  0  0  0  0  0
    1.9990    5.2603    1.6511 C   0  0  0  0  0
    2.0401    4.4242    0.7564 O   0  0  0  0  0
    2.1002    6.6138    1.4357 N   0  0  0  0  0
    1.9030    7.1878    0.1150 C   0  0  0  0  0
    1.7302    8.7171    0.1943 C   0  0  0  0  0
    3.0776    9.4283    0.2688 C   0  0  0  0  0
    2.7357   10.8624   -0.0860 C   0  0  0  0  0
    1.4795   10.7668   -0.9452 C   0  0  0  0  0
    1.1239    9.3395   -0.9955 N   0  0  0  0  0
   -0.3243    9.1213   -1.0623 C   0  0  0  0  0
   -0.8993    9.5697   -2.3744 C   0  0  0  0  0
   -1.3288    8.7388   -3.3340 C   0  0  0  0  0
    0.7943    6.9324    3.7265 O   0  0  0  0  0
   -0.5983    6.9336    3.3939 C   0  0  0  0  0
    1.5905    5.5954    7.9577 H   0  0  0  0  0
   -0.0892    4.9349    7.8614 H   0  0  0  0  0
    0.1899    6.6495    8.1894 H   0  0  0  0  0
    2.6232    2.8804    2.6586 H   0  0  0  0  0
    1.3463    3.5250    6.7066 H   0  0  0  0  0
    1.9722    7.2161    2.2434 H   0  0  0  0  0
    1.0124    6.7081   -0.3021 H   0  0  0  0  0
    2.7508    6.8975   -0.5165 H   0  0  0  0  0
    1.1409    8.9820    1.0849 H   0  0  0  0  0
    3.7833    9.0256   -0.4691 H   0  0  0  0  0
    3.5404    9.3512    1.2576 H   0  0  0  0  0
    2.5202   11.4310    0.8264 H   0  0  0  0  0
    3.5613   11.3571   -0.6072 H   0  0  0  0  0
    0.6932   11.3871   -0.4976 H   0  0  0  0  0
    1.6715   11.1417   -1.9563 H   0  0  0  0  0
   -0.8446    9.6403   -0.2467 H   0  0  0  0  0
   -0.5535    8.0573   -0.9320 H   0  0  0  0  0
   -0.9839   10.6424   -2.5321 H   0  0  0  0  0
   -1.2500    7.6612   -3.2259 H   0  0  0  0  0
   -1.7368    9.1234   -4.2628 H   0  0  0  0  0
   -0.7794    6.3634    2.4761 H   0  0  0  0  0
   -0.8939    7.9712    3.2102 H   0  0  0  0  0
   -1.2152    6.5438    4.2101 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240106

>  <PubChem CID>
14665503

>  <Formula>
C17H23BrN2O3

>  <Molecular Weight>
383.286000

>  <IUPAC Name>
5-bromo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)Br)C(=O)NCC2CCCN2CC=C)OC

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)Br)C(=O)NC[C@@H]2CCCN2CC=C)OC

>  <InChI Std. ID>
InChI=1S/C17H23BrN2O3/c1-4-7-20-8-5-6-13(20)11-19-17(21)14-9-12(18)10-15(22-2)16(14)23-3/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,19,21)/t13-/m0/s1

>  <InChI Key>
FKUQSZKJDBSUAF-ZDUSSCGKSA-N

