
 CHEMBL167032

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.5060   -0.1779    2.3617 C   0  0  0  0  0
    1.8977    0.3470    2.5980 C   0  0  0  0  0
    2.1942    0.8892    3.6579 O   0  0  0  0  0
    2.7503    0.0986    1.5382 N   0  0  0  0  0
    4.1085    0.4889    1.4387 C   0  0  0  0  0
    4.9273   -0.1270    0.4804 C   0  0  0  0  0
    6.2818    0.1928    0.3914 C   0  0  0  0  0
    6.8461    1.1462    1.2541 C   0  0  0  0  0
    6.0223    1.8128    2.1840 C   0  0  0  0  0
    4.6620    1.4796    2.2571 C   0  0  0  0  0
    6.5935    2.7891    2.9622 O   0  0  0  0  0
    5.8436    3.2891    4.0657 C   0  0  0  0  0
    8.3243    1.3646    1.1288 C   0  0  0  0  0
    8.9281    0.9486    0.1440 O   0  0  0  0  0
    8.9469    2.0143    2.1688 N   0  0  0  0  0
   10.3201    2.4657    2.0771 C   0  0  0  0  0
   10.8446    2.9923    3.4224 C   0  0  0  0  0
   12.3268    3.3742    3.3196 C   0  0  0  0  0
   12.3503    4.8982    3.1871 C   0  0  0  0  0
   10.9458    5.2768    3.0344 N   0  0  0  0  0
   10.1945    4.3113    3.8359 C   0  0  0  0  0
   10.6876    6.6712    3.3962 C   0  0  0  0  0
    9.2703    7.1099    3.0857 C   0  0  0  0  0
    8.7404    6.9543    1.7952 C   0  0  0  0  0
    7.4401    7.3700    1.5046 C   0  0  0  0  0
    6.6566    7.9528    2.4983 C   0  0  0  0  0
    7.1720    8.1185    3.7827 C   0  0  0  0  0
    8.4723    7.7009    4.0757 C   0  0  0  0  0
    4.2940   -1.3313   -0.5890 Cl  0  0  0  0  0
    0.2238   -0.0755    1.3106 H   0  0  0  0  0
   -0.2016    0.4018    2.9617 H   0  0  0  0  0
    0.4589   -1.2287    2.6567 H   0  0  0  0  0
    2.4341   -0.5543    0.8268 H   0  0  0  0  0
    6.9102   -0.3165   -0.3383 H   0  0  0  0  0
    4.0163    2.0135    2.9439 H   0  0  0  0  0
    6.4999    3.9519    4.6378 H   0  0  0  0  0
    5.5309    2.4765    4.7297 H   0  0  0  0  0
    4.9884    3.8810    3.7254 H   0  0  0  0  0
    8.3290    2.5002    2.8104 H   0  0  0  0  0
   10.3694    3.2250    1.2885 H   0  0  0  0  0
   10.9251    1.6133    1.7453 H   0  0  0  0  0
   10.6936    2.2277    4.1943 H   0  0  0  0  0
   12.8265    2.8854    2.4767 H   0  0  0  0  0
   12.8529    3.0781    4.2351 H   0  0  0  0  0
   12.7998    5.3345    4.0879 H   0  0  0  0  0
   12.9406    5.2127    2.3207 H   0  0  0  0  0
   10.3410    4.4830    4.9106 H   0  0  0  0  0
    9.1214    4.3377    3.6283 H   0  0  0  0  0
   11.3561    7.3287    2.8250 H   0  0  0  0  0
   10.9126    6.8420    4.4571 H   0  0  0  0  0
    9.3435    6.4954    1.0137 H   0  0  0  0  0
    7.0418    7.2385    0.5021 H   0  0  0  0  0
    5.6458    8.2800    2.2704 H   0  0  0  0  0
    6.5620    8.5773    4.5564 H   0  0  0  0  0
    8.8585    7.8411    5.0824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL167032

>  <PubChem CID>
44381117

>  <Formula>
C22H26ClN3O3

>  <Molecular Weight>
415.918000

>  <IUPAC Name>
4-acetamido-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxybenzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NCC2CCN(C2)CC3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC[C@H]2CCN(C2)CC3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O3/c1-15(27)25-20-11-21(29-2)18(10-19(20)23)22(28)24-12-17-8-9-26(14-17)13-16-6-4-3-5-7-16/h3-7,10-11,17H,8-9,12-14H2,1-2H3,(H,24,28)(H,25,27)/t17-/m1/s1

>  <InChI Key>
FUZBDAGWGHASHR-QGZVFWFLSA-N

