
 CHEMBL353087

 55 57  0  0  0  0  0  0  0  0999 V2000
   11.8013   10.2841    4.9608 C   0  0  0  0  0
   11.3285    8.8546    4.9559 C   0  0  0  0  0
   10.8785    8.3403    5.9786 O   0  0  0  0  0
   11.4175    8.2568    3.7170 N   0  0  0  0  0
   11.1025    6.9076    3.4145 C   0  0  0  0  0
   10.8465    6.5457    2.0829 C   0  0  0  0  0
   10.4566    5.2448    1.7629 C   0  0  0  0  0
   10.3431    4.2688    2.7651 C   0  0  0  0  0
   10.6918    4.5999    4.0870 C   0  0  0  0  0
   11.0435    5.9188    4.4018 C   0  0  0  0  0
   10.6185    3.6302    5.0581 O   0  0  0  0  0
   11.6755    3.6573    6.0179 C   0  0  0  0  0
    9.8550    2.9221    2.3384 C   0  0  0  0  0
    9.8631    2.6137    1.1525 O   0  0  0  0  0
    9.3759    2.0916    3.3229 N   0  0  0  0  0
    8.8371    0.7833    3.0369 C   0  0  0  0  0
    8.7912   -0.1448    4.2449 C   0  0  0  0  0
   10.0967   -0.2909    5.0081 C   0  0  0  0  0
    9.6219   -0.9177    6.3069 C   0  0  0  0  0
    8.3615   -0.2197    6.6045 N   0  0  0  0  0
    7.7941    0.2594    5.3301 C   0  0  0  0  0
    7.4034   -1.0571    7.3418 C   0  0  0  0  0
    7.8742   -1.5379    8.7004 C   0  0  0  0  0
    8.6293   -0.7200    9.5528 C   0  0  0  0  0
    9.0262   -1.1774   10.8119 C   0  0  0  0  0
    8.6514   -2.4481   11.2434 C   0  0  0  0  0
    7.8775   -3.2615   10.4187 C   0  0  0  0  0
    7.4898   -2.8085    9.1555 C   0  0  0  0  0
   10.9468    7.7110    0.8078 Cl  0  0  0  0  0
   12.5073   10.4746    4.1522 H   0  0  0  0  0
   12.3115   10.4803    5.9117 H   0  0  0  0  0
   10.9403   10.9504    4.8655 H   0  0  0  0  0
   11.5510    8.8617    2.9110 H   0  0  0  0  0
   10.2174    4.9902    0.7312 H   0  0  0  0  0
   11.2677    6.1732    5.4314 H   0  0  0  0  0
   12.6529    3.7853    5.5380 H   0  0  0  0  0
   11.6804    2.6933    6.5352 H   0  0  0  0  0
   11.5030    4.4337    6.7687 H   0  0  0  0  0
    9.3605    2.4458    4.2776 H   0  0  0  0  0
    9.4494    0.3268    2.2489 H   0  0  0  0  0
    7.8309    0.9248    2.6248 H   0  0  0  0  0
    8.4977   -1.1405    3.8826 H   0  0  0  0  0
   10.5706    0.6758    5.2087 H   0  0  0  0  0
   10.8174   -0.9227    4.4813 H   0  0  0  0  0
    9.4701   -1.9936    6.1554 H   0  0  0  0  0
   10.3601   -0.7768    7.1020 H   0  0  0  0  0
    6.8055   -0.1585    5.1052 H   0  0  0  0  0
    7.6768    1.3466    5.3956 H   0  0  0  0  0
    7.1306   -1.9258    6.7264 H   0  0  0  0  0
    6.4829   -0.4847    7.5141 H   0  0  0  0  0
    8.9197    0.2783    9.2324 H   0  0  0  0  0
    9.6249   -0.5387   11.4553 H   0  0  0  0  0
    8.9565   -2.8012   12.2244 H   0  0  0  0  0
    7.5738   -4.2484   10.7588 H   0  0  0  0  0
    6.8786   -3.4552    8.5303 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
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 16 41  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL353087

>  <PubChem CID>
44380717

>  <Formula>
C22H26ClN3O3

>  <Molecular Weight>
415.918000

>  <IUPAC Name>
4-acetamido-N-[[(3S)-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-/m0/s1

>  <InChI Key>
FUZBDAGWGHASHR-KRWDZBQOSA-N

