
 CHEMBL130040

 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.2714    2.6183   -1.0852 C   0  0  0  0  0
   -3.2575    3.4151   -0.2798 C   0  0  0  0  0
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    0.8451    6.6514   -3.0383 C   0  0  0  0  0
    1.8649    7.3361   -2.1254 C   0  0  0  0  0
    1.1239    7.9016   -0.9085 C   0  0  0  0  0
    0.2766    6.8408   -0.2041 C   0  0  0  0  0
    2.9999    6.3705   -1.7427 C   0  0  0  0  0
    3.9861    7.0090   -0.9192 O   0  0  0  0  0
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    5.0146    7.8520   -2.7894 O   0  0  0  0  0
    5.9818    8.2040   -0.6481 C   0  0  0  0  0
    5.7310    8.6106    0.6700 C   0  0  0  0  0
    6.8023    9.0486    1.4654 C   0  0  0  0  0
    8.1058    9.0560    0.9664 C   0  0  0  0  0
    8.3530    8.6608   -0.3452 C   0  0  0  0  0
    7.2943    8.2441   -1.1519 C   0  0  0  0  0
    6.6594    9.4852    2.7596 O   0  0  0  0  0
    5.2941    9.7673    3.0798 C   0  0  0  0  0
    4.3905    8.6624    2.5681 C   0  0  0  0  0
    4.4409    8.6105    1.1400 O   0  0  0  0  0
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   -3.7786    2.0431   -1.8759 H   0  0  0  0  0
   -5.0102    3.2786   -1.5498 H   0  0  0  0  0
   -2.5572    2.7200    0.1983 H   0  0  0  0  0
   -3.7747    3.9569    0.5203 H   0  0  0  0  0
   -3.1848    5.1234   -1.6048 H   0  0  0  0  0
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   -0.7364    5.2405   -3.0110 H   0  0  0  0  0
    0.6345    4.7522   -2.0160 H   0  0  0  0  0
    1.3519    6.1786   -3.8881 H   0  0  0  0  0
    0.1750    7.4120   -3.4608 H   0  0  0  0  0
    2.3059    8.1833   -2.6653 H   0  0  0  0  0
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    0.9349    6.1113    0.2839 H   0  0  0  0  0
   -0.2873    7.3409    0.5935 H   0  0  0  0  0
    3.4711    5.9434   -2.6370 H   0  0  0  0  0
    2.6267    5.5199   -1.1646 H   0  0  0  0  0
    8.9258    9.3881    1.5981 H   0  0  0  0  0
    9.3656    8.6801   -0.7405 H   0  0  0  0  0
    7.4947    7.9386   -2.1782 H   0  0  0  0  0
    5.2180    9.8469    4.1686 H   0  0  0  0  0
    5.0283   10.7386    2.6449 H   0  0  0  0  0
    3.3527    8.8545    2.8576 H   0  0  0  0  0
    4.6814    7.6826    2.9669 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
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  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
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  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL130040

>  <PubChem CID>
10404587

>  <Formula>
C19H27NO4

>  <Molecular Weight>
333.428000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=C3C(=CC=C2)OCCO3

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=C3C(=CC=C2)OCCO3

>  <InChI Std. ID>
InChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3

>  <InChI Key>
YGXXLNHVBNARBP-UHFFFAOYSA-N

