
 CHEMBL491855

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.6319   -0.4016   -2.9311 C   0  0  0  0  0
    2.9945    0.8243   -2.2956 O   0  0  0  0  0
    2.0328    1.3131   -1.4526 C   0  0  0  0  0
    1.4684    2.5376   -1.8460 C   0  0  0  0  0
    0.5326    3.2016   -1.0393 C   0  0  0  0  0
    0.1108    2.5686    0.1401 C   0  0  0  0  0
    0.6767    1.3591    0.5479 C   0  0  0  0  0
    1.6611    0.7303   -0.2336 C   0  0  0  0  0
    2.2147   -0.5285    0.3262 C   0  0  0  0  0
    1.6131   -1.1898    1.1599 O   0  0  0  0  0
    3.4472   -0.8102   -0.1533 O   0  0  0  0  0
    4.0760   -1.9758    0.4137 C   0  0  0  0  0
    3.4848   -3.2752   -0.1681 C   0  0  0  0  0
    4.1621   -4.5166    0.2598 N   0  0  0  0  0
    4.0540   -4.7468    1.7027 C   0  0  0  0  0
    4.9662   -5.9041    2.1171 C   0  0  0  0  0
    4.8798   -7.1125    1.1752 C   0  0  0  0  0
    3.6766   -7.0073    0.2425 C   0  0  0  0  0
    3.6319   -5.6666   -0.5032 C   0  0  0  0  0
    6.1117   -7.2581    0.4062 N   0  0  0  0  0
    6.7434   -8.4754    0.2281 C   0  0  0  0  0
    6.3013   -9.5043    0.7343 O   0  0  0  0  0
    7.9585   -8.4202   -0.5746 C   0  0  0  0  0
    8.3624   -7.4983   -1.5256 C   0  0  0  0  0
    9.6453   -7.8006   -2.0724 C   0  0  0  0  0
   10.1821   -8.9430   -1.5252 C   0  0  0  0  0
    9.1350   -9.6575   -0.3806 S   0  0  0  0  0
   -1.0848    3.2982    1.1555 Cl  0  0  0  0  0
   -0.1081    4.3522   -1.5319 N   0  0  0  0  0
    2.4588   -0.2090   -3.9937 H   0  0  0  0  0
    1.7434   -0.8822   -2.5074 H   0  0  0  0  0
    3.4794   -1.0895   -2.8477 H   0  0  0  0  0
    1.7638    2.9742   -2.7963 H   0  0  0  0  0
    0.3561    0.9099    1.4860 H   0  0  0  0  0
    3.9953   -1.9268    1.5046 H   0  0  0  0  0
    5.1408   -1.9104    0.1656 H   0  0  0  0  0
    3.5521   -3.1945   -1.2616 H   0  0  0  0  0
    2.4124   -3.3323    0.0561 H   0  0  0  0  0
    3.0147   -4.9480    1.9936 H   0  0  0  0  0
    4.3772   -3.8730    2.2770 H   0  0  0  0  0
    6.0022   -5.5481    2.1931 H   0  0  0  0  0
    4.6773   -6.2147    3.1291 H   0  0  0  0  0
    4.7617   -8.0126    1.7898 H   0  0  0  0  0
    3.6692   -7.8307   -0.4819 H   0  0  0  0  0
    2.7615   -7.1096    0.8413 H   0  0  0  0  0
    4.2141   -5.7492   -1.4289 H   0  0  0  0  0
    2.5887   -5.5012   -0.8045 H   0  0  0  0  0
    6.4945   -6.4236   -0.0165 H   0  0  0  0  0
    7.7670   -6.6487   -1.8353 H   0  0  0  0  0
   10.1475   -7.2111   -2.8298 H   0  0  0  0  0
   11.1359   -9.4018   -1.7475 H   0  0  0  0  0
    0.4681    4.9298   -2.1357 H   0  0  0  0  0
   -0.5670    4.8908   -0.7985 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
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 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
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 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
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 24 49  1  0  0  0
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 26 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491855

>  <PubChem CID>
42625492

>  <Formula>
C20H24ClN3O4S

>  <Molecular Weight>
437.939000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)C3=CC=CS3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)C3=CC=CS3)Cl)N

>  <InChI Std. ID>
InChI=1S/C20H24ClN3O4S/c1-27-17-12-16(22)15(21)11-14(17)20(26)28-9-8-24-6-4-13(5-7-24)23-19(25)18-3-2-10-29-18/h2-3,10-13H,4-9,22H2,1H3,(H,23,25)

>  <InChI Key>
CSDYSQBSRIUXRM-UHFFFAOYSA-N

