
 CHEMBL168544

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.6596    3.1047   -1.1362 C   0  0  0  0  0
    2.4403    3.2000    0.3667 C   0  0  0  0  0
    3.1210    2.0812    1.1632 C   0  0  0  0  0
    4.6402    2.0039    0.9819 C   0  0  0  0  0
    5.3890    3.2704    1.4039 C   0  0  0  0  0
    6.7664    2.8203    1.6736 N   0  0  0  0  0
    6.5680    1.5495    2.3854 C   0  0  0  0  0
    5.3006    0.8882    1.8219 C   0  0  0  0  0
    5.5794   -0.3506    0.9625 C   0  0  0  0  0
    6.2222   -1.4287    1.6913 N   0  0  0  0  0
    6.4148   -2.6604    1.0835 C   0  0  0  0  0
    5.9733   -2.9301   -0.0261 O   0  0  0  0  0
    7.1866   -3.6576    1.8832 C   0  0  0  0  0
    6.9776   -3.7063    3.2688 C   0  0  0  0  0
    7.6544   -4.6495    4.0465 C   0  0  0  0  0
    8.5636   -5.5613    3.4778 C   0  0  0  0  0
    8.7287   -5.5238    2.0851 C   0  0  0  0  0
    8.0510   -4.5846    1.2843 C   0  0  0  0  0
    8.2732   -4.4894   -0.0664 O   0  0  0  0  0
    8.4966   -5.7232   -0.7447 C   0  0  0  0  0
    9.1651   -6.5467    4.2777 N   0  0  0  0  0
   10.3908   -7.1942    3.8515 C   0  0  0  0  0
    7.3610   -4.6414    5.7549 Cl  0  0  0  0  0
    7.5344    2.6894    0.4201 C   0  0  0  0  0
    8.9593    2.2119    0.6063 C   0  0  0  0  0
    9.2913    0.8611    0.4109 C   0  0  0  0  0
   10.6003    0.4137    0.5923 C   0  0  0  0  0
   11.5975    1.3155    0.9514 C   0  0  0  0  0
   11.2854    2.6617    1.1382 C   0  0  0  0  0
    9.9715    3.1071    0.9765 C   0  0  0  0  0
    2.0556    3.8576   -1.6529 H   0  0  0  0  0
    2.3716    2.1194   -1.5151 H   0  0  0  0  0
    3.7052    3.2866   -1.4017 H   0  0  0  0  0
    1.3624    3.1564    0.5645 H   0  0  0  0  0
    2.7825    4.1785    0.7219 H   0  0  0  0  0
    2.6789    1.1198    0.8725 H   0  0  0  0  0
    2.8829    2.2219    2.2252 H   0  0  0  0  0
    4.8439    1.8142   -0.0794 H   0  0  0  0  0
    4.9637    3.6837    2.3281 H   0  0  0  0  0
    5.3417    4.0627    0.6483 H   0  0  0  0  0
    7.4460    0.9006    2.4039 H   0  0  0  0  0
    6.3808    1.7977    3.4393 H   0  0  0  0  0
    4.6564    0.5980    2.6624 H   0  0  0  0  0
    6.2156   -0.1110    0.1052 H   0  0  0  0  0
    4.6369   -0.7392    0.5577 H   0  0  0  0  0
    6.8145   -1.1972    2.4780 H   0  0  0  0  0
    6.2691   -3.0359    3.7445 H   0  0  0  0  0
    9.4052   -6.2281    1.6155 H   0  0  0  0  0
    7.8141   -6.5100   -0.4024 H   0  0  0  0  0
    9.5392   -6.0377   -0.6343 H   0  0  0  0  0
    8.3103   -5.5603   -1.8108 H   0  0  0  0  0
    9.1691   -6.2720    5.2615 H   0  0  0  0  0
   10.2123   -7.8578    2.9997 H   0  0  0  0  0
   10.7737   -7.8117    4.6694 H   0  0  0  0  0
   11.1623   -6.4612    3.5938 H   0  0  0  0  0
    7.5848    3.6760   -0.0616 H   0  0  0  0  0
    7.0406    2.0390   -0.3112 H   0  0  0  0  0
    8.5293    0.1425    0.1191 H   0  0  0  0  0
   10.8370   -0.6371    0.4482 H   0  0  0  0  0
   12.6191    0.9701    1.0844 H   0  0  0  0  0
   12.0662    3.3665    1.4123 H   0  0  0  0  0
    9.7382    4.1576    1.1351 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
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 11 12  2  0  0  0
 13 14  2  0  0  0
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 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
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 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168544

>  <PubChem CID>
44381147

>  <Formula>
C24H32ClN3O2

>  <Molecular Weight>
429.989000

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

>  <XlogP>
5.0

>  <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-/m1/s1

>  <InChI Key>
FPHFICIJDHPAHE-RTBURBONSA-N

