
 CHEMBL62429

 54 55  0  0  0  0  0  0  0  0999 V2000
    1.9109   -1.2566    1.4914 C   0  0  0  0  0
    2.2251   -0.7871    0.0791 C   0  0  0  0  0
    2.6166    0.6706    0.0454 C   0  0  0  0  0
    1.6344    1.6475   -0.1744 C   0  0  0  0  0
    1.9597    3.0134   -0.2348 C   0  0  0  0  0
    3.3008    3.4036   -0.0717 C   0  0  0  0  0
    4.2788    2.4487    0.2471 C   0  0  0  0  0
    3.9380    1.0840    0.2515 C   0  0  0  0  0
    4.8835    0.1059    0.4492 O   0  0  0  0  0
    5.6820    2.8001    0.5397 C   0  0  0  0  0
    6.5692    2.1789   -0.0467 O   0  0  0  0  0
    6.0189    3.7192    1.4964 N   0  0  0  0  0
    5.1593    4.4807    2.3984 C   0  0  0  0  0
    5.7714    4.6280    3.8080 C   0  0  0  0  0
    7.1246    5.3364    3.7755 C   0  0  0  0  0
    7.3112    5.7784    5.2097 C   0  0  0  0  0
    5.9014    6.0672    5.7011 C   0  0  0  0  0
    4.9806    5.4993    4.7019 N   0  0  0  0  0
    3.8422    4.8034    5.3116 C   0  0  0  0  0
    2.9271    5.7528    6.0791 C   0  0  0  0  0
    3.5805    4.7408   -0.2074 O   0  0  0  0  0
    4.4128    5.0021   -1.3406 C   0  0  0  0  0
    0.8648    4.0169   -0.5135 C   0  0  0  0  0
    0.6667    4.2484   -2.0037 C   0  0  0  0  0
    1.6260   -2.3134    1.4838 H   0  0  0  0  0
    1.0824   -0.6851    1.9234 H   0  0  0  0  0
    2.7770   -1.1434    2.1519 H   0  0  0  0  0
    1.3494   -0.9474   -0.5623 H   0  0  0  0  0
    3.0218   -1.4039   -0.3534 H   0  0  0  0  0
    0.5996    1.3384   -0.3183 H   0  0  0  0  0
    5.7655    0.4958    0.2623 H   0  0  0  0  0
    7.0130    3.9077    1.5213 H   0  0  0  0  0
    4.1843    3.9923    2.4688 H   0  0  0  0  0
    5.0166    5.4666    1.9415 H   0  0  0  0  0
    5.9092    3.6343    4.2574 H   0  0  0  0  0
    7.1037    6.2097    3.1114 H   0  0  0  0  0
    7.9379    4.6786    3.4527 H   0  0  0  0  0
    7.7457    4.9584    5.7939 H   0  0  0  0  0
    7.9734    6.6446    5.2924 H   0  0  0  0  0
    5.7742    5.6492    6.7069 H   0  0  0  0  0
    5.7333    7.1486    5.7630 H   0  0  0  0  0
    4.1848    4.0039    5.9800 H   0  0  0  0  0
    3.2354    4.3293    4.5323 H   0  0  0  0  0
    3.4430    6.2375    6.9143 H   0  0  0  0  0
    2.0786    5.1980    6.4946 H   0  0  0  0  0
    2.5290    6.5330    5.4213 H   0  0  0  0  0
    4.0755    5.9400   -1.7923 H   0  0  0  0  0
    4.3586    4.2194   -2.1068 H   0  0  0  0  0
    5.4480    5.1391   -1.0151 H   0  0  0  0  0
    1.0828    4.9670   -0.0118 H   0  0  0  0  0
   -0.0747    3.6619   -0.0714 H   0  0  0  0  0
    1.5749    4.6413   -2.4719 H   0  0  0  0  0
   -0.1390    4.9706   -2.1695 H   0  0  0  0  0
    0.3995    3.3191   -2.5181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
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 17 40  1  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
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 19 43  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62429

>  <PubChem CID>
55901

>  <Formula>
C19H30N2O3

>  <Molecular Weight>
334.460000

>  <IUPAC Name>
3,5-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)CC

>  <Isomeric SMILES>
CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)CC

>  <InChI Std. ID>
InChI=1S/C19H30N2O3/c1-5-13-11-14(6-2)18(24-4)16(17(13)22)19(23)20-12-15-9-8-10-21(15)7-3/h11,15,22H,5-10,12H2,1-4H3,(H,20,23)/t15-/m0/s1

>  <InChI Key>
CLYMXDQVLPUPJD-HNNXBMFYSA-N

