
 CHEMBL168611

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.1879    3.3886    3.1318 C   0  0  0  0  0
    0.7170    2.8375    1.8162 C   0  0  0  0  0
    2.2012    2.4765    1.9279 C   0  0  0  0  0
    2.7982    1.9192    0.6160 C   0  0  0  0  0
    2.8887    2.9937   -0.4833 C   0  0  0  0  0
    4.3153    3.3128   -0.6440 N   0  0  0  0  0
    5.0082    2.7942    0.5379 C   0  0  0  0  0
    4.2653    1.4923    0.8292 C   0  0  0  0  0
    4.6656    0.3525   -0.1264 C   0  0  0  0  0
    6.0406   -0.0614    0.0805 N   0  0  0  0  0
    6.4261   -1.3379    0.4097 C   0  0  0  0  0
    5.6323   -2.2590    0.5657 O   0  0  0  0  0
    7.8991   -1.5863    0.5489 C   0  0  0  0  0
    8.3116   -2.9232    0.4490 C   0  0  0  0  0
    9.6598   -3.2583    0.5733 C   0  0  0  0  0
   10.6385   -2.2794    0.8344 C   0  0  0  0  0
   10.2161   -0.9412    0.8986 C   0  0  0  0  0
    8.8623   -0.5809    0.7701 C   0  0  0  0  0
    8.4176    0.7161    0.8438 O   0  0  0  0  0
    9.3616    1.7425    1.1283 C   0  0  0  0  0
   12.0001   -2.6345    0.8935 N   0  0  0  0  0
   12.8965   -1.8576    1.7319 C   0  0  0  0  0
   10.1020   -4.9271    0.4280 Cl  0  0  0  0  0
    4.5415    4.7436   -0.8716 C   0  0  0  0  0
    5.9945    5.0824   -1.1246 C   0  0  0  0  0
    6.6881    5.9385   -0.2577 C   0  0  0  0  0
    8.0292    6.2466   -0.4905 C   0  0  0  0  0
    8.6893    5.7021   -1.5913 C   0  0  0  0  0
    8.0101    4.8502   -2.4603 C   0  0  0  0  0
    6.6690    4.5422   -2.2294 C   0  0  0  0  0
   -0.8670    3.6654    3.0317 H   0  0  0  0  0
    0.7441    4.2827    3.4360 H   0  0  0  0  0
    0.2702    2.6452    3.9323 H   0  0  0  0  0
    0.5563    3.5889    1.0385 H   0  0  0  0  0
    0.1389    1.9513    1.5356 H   0  0  0  0  0
    2.3172    1.7219    2.7174 H   0  0  0  0  0
    2.7626    3.3607    2.2560 H   0  0  0  0  0
    2.1855    1.0730    0.2835 H   0  0  0  0  0
    2.2901    3.8781   -0.2436 H   0  0  0  0  0
    2.5142    2.5924   -1.4319 H   0  0  0  0  0
    6.0741    2.6391    0.3501 H   0  0  0  0  0
    4.9150    3.4780    1.3913 H   0  0  0  0  0
    4.4516    1.1683    1.8603 H   0  0  0  0  0
    4.5804    0.6490   -1.1774 H   0  0  0  0  0
    4.0010   -0.5051    0.0258 H   0  0  0  0  0
    6.7743    0.6227   -0.0752 H   0  0  0  0  0
    7.5775   -3.7055    0.2654 H   0  0  0  0  0
   10.9690   -0.1742    1.0344 H   0  0  0  0  0
    8.8159    2.6892    1.1862 H   0  0  0  0  0
   10.0986    1.8320    0.3238 H   0  0  0  0  0
    9.8454    1.5776    2.0968 H   0  0  0  0  0
   12.0953   -3.6411    1.0436 H   0  0  0  0  0
   13.0889   -0.8696    1.3024 H   0  0  0  0  0
   13.8599   -2.3728    1.8003 H   0  0  0  0  0
   12.5019   -1.7484    2.7474 H   0  0  0  0  0
    4.1618    5.3319   -0.0258 H   0  0  0  0  0
    3.9734    5.0687   -1.7530 H   0  0  0  0  0
    6.1875    6.3701    0.6053 H   0  0  0  0  0
    8.5581    6.9136    0.1852 H   0  0  0  0  0
    9.7334    5.9450   -1.7740 H   0  0  0  0  0
    8.5228    4.4252   -3.3189 H   0  0  0  0  0
    6.1463    3.8705   -2.9070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 13  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 47  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
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 21 22  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
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 22 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168611

>  <PubChem CID>
10432808

>  <Formula>
C24H32ClN3O2

>  <Molecular Weight>
429.989000

>  <IUPAC Name>
N-[[(3R,4R)-1-benzyl-4-propylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxy-4-(methylamino)benzamide

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1CN(CC1CNC(=O)C2=CC(=C(C=C2OC)NC)Cl)CC3=CC=CC=C3

>  <Isomeric SMILES>
CCC[C@H]1CN(C[C@H]1CNC(=O)C2=CC(=C(C=C2OC)NC)Cl)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H32ClN3O2/c1-4-8-18-15-28(14-17-9-6-5-7-10-17)16-19(18)13-27-24(29)20-11-21(25)22(26-2)12-23(20)30-3/h5-7,9-12,18-19,26H,4,8,13-16H2,1-3H3,(H,27,29)/t18-,19+/m0/s1

>  <InChI Key>
FPHFICIJDHPAHE-RBUKOAKNSA-N

