
 CHEMBL50660

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.5563   -1.6602   -0.2634 C   0  0  0  0  0
    2.0791   -1.6056   -1.7177 C   0  0  0  0  0
    0.5664   -1.3806   -1.8137 C   0  0  0  0  0
    0.1859    0.0607   -1.4566 C   0  0  0  0  0
    1.0150    1.0674   -2.2767 C   0  0  0  0  0
    2.4631    0.8450   -2.1305 N   0  0  0  0  0
    2.8238   -0.5304   -2.5254 C   0  0  0  0  0
    3.2590    1.8043   -2.9382 C   0  0  0  0  0
    3.0968    3.2939   -2.5715 C   0  0  0  0  0
    3.2762    3.5126   -1.1651 O   0  0  0  0  0
    4.5562    3.4619   -0.7164 C   0  0  0  0  0
    5.5614    3.4319   -1.4067 O   0  0  0  0  0
    4.5150    3.3869    0.7662 C   0  0  0  0  0
    3.5002    2.6237    1.3659 C   0  0  0  0  0
    3.4432    2.5029    2.7514 C   0  0  0  0  0
    4.3712    3.1659    3.5704 C   0  0  0  0  0
    5.4184    3.8701    2.9583 C   0  0  0  0  0
    5.4990    3.9923    1.5618 C   0  0  0  0  0
    6.4644    4.7389    0.9395 O   0  0  0  0  0
    7.7367    4.7720    1.5797 C   0  0  0  0  0
    4.4061    2.9645    4.9632 N   0  0  0  0  0
    2.1745    1.5517    3.4416 Cl  0  0  0  0  0
   -1.3105    0.2852   -1.6769 C   0  0  0  0  0
    3.6226   -1.9068   -0.2207 H   0  0  0  0  0
    2.0155   -2.4357    0.2898 H   0  0  0  0  0
    2.4135   -0.7105    0.2605 H   0  0  0  0  0
    2.3025   -2.5826   -2.1662 H   0  0  0  0  0
    0.0342   -2.0874   -1.1652 H   0  0  0  0  0
    0.2439   -1.5977   -2.8410 H   0  0  0  0  0
    0.3887    0.2268   -0.3906 H   0  0  0  0  0
    0.7253    1.0149   -3.3346 H   0  0  0  0  0
    0.7569    2.0704   -1.9182 H   0  0  0  0  0
    2.6138   -0.6817   -3.5932 H   0  0  0  0  0
    3.9023   -0.6822   -2.3899 H   0  0  0  0  0
    3.0369    1.6820   -4.0061 H   0  0  0  0  0
    4.3176    1.5501   -2.8033 H   0  0  0  0  0
    2.0921    3.6453   -2.8275 H   0  0  0  0  0
    3.7970    3.9123   -3.1459 H   0  0  0  0  0
    2.7649    2.1092    0.7499 H   0  0  0  0  0
    6.1627    4.3374    3.5956 H   0  0  0  0  0
    8.4643    5.1603    0.8607 H   0  0  0  0  0
    8.0641    3.7707    1.8809 H   0  0  0  0  0
    7.7231    5.4534    2.4363 H   0  0  0  0  0
    4.8078    3.7333    5.4899 H   0  0  0  0  0
    3.5065    2.6628    5.3353 H   0  0  0  0  0
   -1.5823    0.1577   -2.7303 H   0  0  0  0  0
   -1.6002    1.2961   -1.3719 H   0  0  0  0  0
   -1.9006   -0.4247   -1.0873 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  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
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 15 22  1  0  0  0
 16 17  1  0  0  0
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 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50660

>  <PubChem CID>
10831066

>  <Formula>
C17H25ClN2O3

>  <Molecular Weight>
340.848000

>  <IUPAC Name>
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC(CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C

>  <Isomeric SMILES>
C[C@@H]1C[C@@H](CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+

>  <InChI Key>
BUEFUOFMOXJXAR-TXEJJXNPSA-N

