
 CHEMBL2171022

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.1750    1.4171   -0.3676 C   0  0  0  0  0
   -1.1349    1.1706   -1.1227 C   0  0  0  0  0
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    0.9643   -0.7840    0.8072 N   0  0  0  0  0
   -0.0138   -0.4292    1.8381 C   0  0  0  0  0
   -0.2726   -1.6036    2.7799 C   0  0  0  0  0
    0.9948   -2.2426    3.3437 C   0  0  0  0  0
    2.1604   -2.3048    2.3542 C   0  0  0  0  0
    2.2597   -1.0862    1.4367 C   0  0  0  0  0
    1.3204   -1.8165    4.6826 O   0  0  0  0  0
    1.9057   -0.6043    4.8513 C   0  0  0  0  0
    3.2709   -0.5540    5.1150 C   0  0  0  0  0
    3.8828    0.6600    5.4371 C   0  0  0  0  0
    3.1203    1.8285    5.4974 C   0  0  0  0  0
    1.7340    1.7709    5.2601 C   0  0  0  0  0
    1.1331    0.5458    4.9627 C   0  0  0  0  0
    3.8029    3.3697    5.8823 Cl  0  0  0  0  0
    5.5825    0.6456    5.7600 Cl  0  0  0  0  0
   -2.8247   -0.5830   -1.1818 C   0  0  0  0  0
   -3.7182    0.2453   -1.0105 O   0  0  0  0  0
   -3.2497   -2.0012   -1.2992 C   0  0  0  0  0
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   -5.8842   -3.8312   -3.0251 O   0  0  0  0  0
   -6.9556   -4.5508   -2.4361 C   0  0  0  0  0
   -7.7780   -3.7541   -1.4313 C   0  0  0  0  0
   -7.6940   -3.8083   -0.2183 O   0  0  0  0  0
   -8.6803   -2.9350   -2.0221 O   0  0  0  0  0
    0.6975    2.2346   -0.8851 H   0  0  0  0  0
   -0.0259    1.8283    0.6277 H   0  0  0  0  0
   -1.0619    1.5733   -2.1412 H   0  0  0  0  0
   -1.9378    1.7269   -0.6269 H   0  0  0  0  0
   -0.4859   -2.0987   -1.3993 H   0  0  0  0  0
   -0.6449   -1.2080   -2.9020 H   0  0  0  0  0
    1.7133   -1.3733   -1.7080 H   0  0  0  0  0
    1.2227    0.1327   -2.4551 H   0  0  0  0  0
    2.1374    0.6215   -0.2516 H   0  0  0  0  0
   -0.9815   -0.1818    1.3924 H   0  0  0  0  0
    0.3157    0.4518    2.3956 H   0  0  0  0  0
   -0.9463   -1.2932    3.5866 H   0  0  0  0  0
   -0.8078   -2.3731    2.2093 H   0  0  0  0  0
    0.7265   -3.2931    3.5240 H   0  0  0  0  0
    3.1130   -2.4593    2.8720 H   0  0  0  0  0
    2.0094   -3.1818    1.7112 H   0  0  0  0  0
    2.6349   -0.2163    1.9904 H   0  0  0  0  0
    3.0041   -1.3189    0.6671 H   0  0  0  0  0
    3.8510   -1.4748    5.1089 H   0  0  0  0  0
    1.1308    2.6691    5.3352 H   0  0  0  0  0
    0.0532    0.5053    4.8427 H   0  0  0  0  0
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   -2.6459   -5.1094   -0.0450 H   0  0  0  0  0
   -1.8672   -2.7708    0.1765 H   0  0  0  0  0
   -6.6445   -5.4912   -1.9703 H   0  0  0  0  0
   -7.6335   -4.8516   -3.2446 H   0  0  0  0  0
   -9.1065   -2.4694   -1.2726 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 19 55  1  0  0  0
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 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2171022

>  <PubChem CID>
71458869

>  <Formula>
C25H28Cl2N2O5

>  <Molecular Weight>
507.408000

>  <IUPAC Name>
2-[3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1N2CCC(CC2)OC3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC=C4)OCC(=O)O

>  <Isomeric SMILES>
C1CN(CCC1N2CCC(CC2)OC3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC=C4)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28Cl2N2O5/c26-22-5-4-21(15-23(22)27)34-19-8-12-28(13-9-19)18-6-10-29(11-7-18)25(32)17-2-1-3-20(14-17)33-16-24(30)31/h1-5,14-15,18-19H,6-13,16H2,(H,30,31)

>  <InChI Key>
AEWQIKDEAWAPPV-UHFFFAOYSA-N

