
 CHEMBL490432

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.4328    0.9387   -0.4163 C   0  0  0  0  0
    2.3398    0.7768   -1.6283 C   0  0  0  0  0
    3.5816    1.6619   -1.5618 C   0  0  0  0  0
    4.5846    1.2464   -0.5006 C   0  0  0  0  0
    4.4880    0.2262    0.1736 O   0  0  0  0  0
    5.6331    2.1341   -0.3884 N   0  0  0  0  0
    6.7591    1.9125    0.5203 C   0  0  0  0  0
    7.6969    0.8145    0.0268 C   0  0  0  0  0
    8.4505    1.2426   -1.2308 C   0  0  0  0  0
    9.1885    2.5032   -1.0618 N   0  0  0  0  0
    8.3438    3.5857   -0.5288 C   0  0  0  0  0
    7.5630    3.1944    0.7278 C   0  0  0  0  0
    9.8043    2.9569   -2.3373 C   0  0  0  0  0
   10.7138    1.9538   -3.0677 C   0  0  0  0  0
   11.8896    1.6674   -2.2996 O   0  0  0  0  0
   13.0140    2.3250   -2.6554 C   0  0  0  0  0
   13.0835    3.1770   -3.5311 O   0  0  0  0  0
   14.1986    1.9322   -1.8353 C   0  0  0  0  0
   15.3069    2.7927   -1.9260 C   0  0  0  0  0
   16.4727    2.5252   -1.2116 C   0  0  0  0  0
   16.5797    1.3746   -0.4178 C   0  0  0  0  0
   15.4562    0.5456   -0.2928 C   0  0  0  0  0
   14.2737    0.7906   -1.0125 C   0  0  0  0  0
   13.1955   -0.0516   -0.9794 O   0  0  0  0  0
   13.1846   -1.1111   -0.0330 C   0  0  0  0  0
   17.6918    1.1475    0.4140 N   0  0  0  0  0
   17.8024    3.6209   -1.3610 Cl  0  0  0  0  0
    0.5133    0.3613   -0.5555 H   0  0  0  0  0
    1.1559    1.9873   -0.2688 H   0  0  0  0  0
    1.9149    0.5799    0.4976 H   0  0  0  0  0
    1.7690    1.0461   -2.5246 H   0  0  0  0  0
    2.6241   -0.2766   -1.7338 H   0  0  0  0  0
    3.2914    2.7041   -1.3859 H   0  0  0  0  0
    4.0970    1.6161   -2.5292 H   0  0  0  0  0
    5.7214    2.8442   -1.1033 H   0  0  0  0  0
    6.3278    1.6003    1.4802 H   0  0  0  0  0
    7.1470   -0.1111   -0.1781 H   0  0  0  0  0
    8.4212    0.5787    0.8181 H   0  0  0  0  0
    9.1532    0.4339   -1.4603 H   0  0  0  0  0
    7.7481    1.3155   -2.0705 H   0  0  0  0  0
    8.9769    4.4457   -0.2772 H   0  0  0  0  0
    7.6359    3.9302   -1.2936 H   0  0  0  0  0
    8.2670    3.0488    1.5573 H   0  0  0  0  0
    6.8983    4.0183    1.0149 H   0  0  0  0  0
   10.4011    3.8521   -2.1213 H   0  0  0  0  0
    9.0106    3.2513   -3.0367 H   0  0  0  0  0
   10.9675    2.3490   -4.0590 H   0  0  0  0  0
   10.2027    1.0055   -3.2583 H   0  0  0  0  0
   15.2585    3.6794   -2.5560 H   0  0  0  0  0
   15.5326   -0.3059    0.3760 H   0  0  0  0  0
   12.2147   -1.6128   -0.1053 H   0  0  0  0  0
   13.2888   -0.7332    0.9894 H   0  0  0  0  0
   13.9580   -1.8500   -0.2651 H   0  0  0  0  0
   17.8649    0.1717    0.6324 H   0  0  0  0  0
   18.5285    1.6294    0.0877 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  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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 10 13  1  0  0  0
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 11 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
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 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL490432

>  <PubChem CID>
42625318

>  <Formula>
C19H28ClN3O4

>  <Molecular Weight>
397.900000

>  <IUPAC Name>
2-[4-(butanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC(=O)NC1CCN(CC1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <Isomeric SMILES>
CCCC(=O)NC1CCN(CC1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O4/c1-3-4-18(24)22-13-5-7-23(8-6-13)9-10-27-19(25)14-11-15(20)16(21)12-17(14)26-2/h11-13H,3-10,21H2,1-2H3,(H,22,24)

>  <InChI Key>
AZVUGSUSUNWNLG-UHFFFAOYSA-N

