
 CHEMBL2179646

 53 57  0  0  0  0  0  0  0  0999 V2000
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    1.5837   -1.2267    1.2812 C   0  0  0  0  0
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    3.9750   -0.2642   -2.7688 C   0  0  0  0  0
    3.9952    1.1214   -2.8664 C   0  0  0  0  0
    3.0111    1.6618   -1.9224 C   0  0  0  0  0
    2.7981    2.8457   -1.7451 O   0  0  0  0  0
    4.8534    1.7909   -3.7127 C   0  0  0  0  0
    5.7286    1.0187   -4.4861 C   0  0  0  0  0
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    6.6673   -1.2015   -5.2528 C   0  0  0  0  0
    6.9736   -0.8375   -6.5722 C   0  0  0  0  0
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    8.3800   -2.7877   -6.8388 C   0  0  0  0  0
    8.1067   -3.2008   -5.5265 C   0  0  0  0  0
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   10.4543   -6.1088   -4.7997 C   0  0  0  0  0
    9.9605   -4.8877   -5.2754 C   0  0  0  0  0
   10.3250   -8.4624   -3.5455 Cl  0  0  0  0  0
    7.4509   -7.2963   -2.8088 C   0  0  0  0  0
    6.2459   -7.3759   -2.9638 O   0  0  0  0  0
    8.0564   -7.7998   -1.7222 O   0  0  0  0  0
    2.6887   -0.1440    2.8267 H   0  0  0  0  0
    3.6150   -0.4885    1.3662 H   0  0  0  0  0
    0.9654   -1.5626    2.1206 H   0  0  0  0  0
    2.0761   -2.1142    0.8692 H   0  0  0  0  0
    0.4758   -1.1916   -0.6114 H   0  0  0  0  0
   -0.2273   -0.2402    0.6926 H   0  0  0  0  0
    0.7908    1.5259   -0.4711 H   0  0  0  0  0
    3.0407    1.7975    0.9781 H   0  0  0  0  0
    1.4793    1.6138    1.7937 H   0  0  0  0  0
    3.4736   -1.2059   -0.9177 H   0  0  0  0  0
    2.1867   -1.3040   -2.1866 H   0  0  0  0  0
    4.8555    2.8748   -3.7612 H   0  0  0  0  0
    6.4289    1.5396   -5.1371 H   0  0  0  0  0
    4.7790   -2.1168   -3.4771 H   0  0  0  0  0
    6.5317    0.0510   -7.0184 H   0  0  0  0  0
    8.0495   -1.3149   -8.3760 H   0  0  0  0  0
    9.0116   -3.3892   -7.4894 H   0  0  0  0  0
    7.0776   -2.6545   -3.7140 H   0  0  0  0  0
    6.8408   -5.0335   -3.9439 H   0  0  0  0  0
   11.4640   -6.4122   -5.0685 H   0  0  0  0  0
   10.6170   -4.2674   -5.8837 H   0  0  0  0  0
    7.3427   -8.2467   -1.2214 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2179646

>  <PubChem CID>
66799514

>  <Formula>
C26H22ClNO3

>  <Molecular Weight>
431.916000

>  <IUPAC Name>
2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(C1)N2CC3=C(C2=O)C=CC(=C3)C4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <Isomeric SMILES>
C1CCC(C1)N2CC3=C(C2=O)C=CC(=C3)C4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H22ClNO3/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31)

>  <InChI Key>
PPCUNFCLHSRGJB-UHFFFAOYSA-N

