
 CHEMBL3597616

 69 72  0  0  0  0  0  0  0  0999 V2000
   -3.0602   10.3176    4.6114 C   0  0  0  0  0
   -1.6124   10.7403    4.6228 C   0  0  0  0  0
   -0.5987    9.7950    4.3202 C   0  0  0  0  0
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   -8.6193    1.8097    1.6371 O   0  0  0  0  0
   -9.4887   -0.2187    1.3765 O   0  0  0  0  0
  -11.7277   -0.5689   -1.2550 C   0  0  0  0  0
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  -15.7452    2.5388   -0.5173 O   0  0  0  0  0
   -3.2496    9.6134    5.4280 H   0  0  0  0  0
   -3.3115    9.8428    3.6577 H   0  0  0  0  0
   -3.7605   11.1474    4.7285 H   0  0  0  0  0
    1.5350    9.4766    4.0950 H   0  0  0  0  0
    2.1566   11.7892    4.6731 H   0  0  0  0  0
    0.4090   13.4416    5.2316 H   0  0  0  0  0
   -1.8064    8.0156    4.4767 H   0  0  0  0  0
   -0.1006    7.7095    4.3161 H   0  0  0  0  0
   -0.1210    8.4155    1.9350 H   0  0  0  0  0
   -1.8121    8.8839    2.0508 H   0  0  0  0  0
   -2.4289    6.5071    2.6081 H   0  0  0  0  0
   -0.7482    6.0342    2.4621 H   0  0  0  0  0
   -0.7168    6.7224    0.0795 H   0  0  0  0  0
   -2.3710    7.3150    0.1946 H   0  0  0  0  0
   -3.4688    3.4680    1.5973 H   0  0  0  0  0
   -5.8955    3.0354    1.3168 H   0  0  0  0  0
   -6.0663    6.0923   -1.7157 H   0  0  0  0  0
   -3.6546    6.5032   -1.4488 H   0  0  0  0  0
  -13.8990    4.4756   -1.7620 H   0  0  0  0  0
  -12.5693    6.5287   -1.4188 H   0  0  0  0  0
  -10.1783    6.3772   -0.8578 H   0  0  0  0  0
   -8.4996    1.6902   -1.0513 H   0  0  0  0  0
   -9.2131    0.1131   -1.0666 H   0  0  0  0  0
   -9.3435   -0.1370    2.3433 H   0  0  0  0  0
  -11.3359   -0.9719   -0.3178 H   0  0  0  0  0
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  -14.1980    0.4893   -2.4433 H   0  0  0  0  0
  -14.5472    2.1837   -2.6432 H   0  0  0  0  0
  -16.2447    2.3638    0.3076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
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  9 10  1  0  0  0
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 31 62  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597616

>  <PubChem CID>
122183751

>  <Formula>
C32H30ClNO5

>  <Molecular Weight>
544.044000

>  <IUPAC Name>
2-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]acetic acid

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CC(=O)O)C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CC(=O)O)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H30ClNO5/c1-21-24(8-6-11-29(21)33)7-3-4-18-39-26-16-13-23(14-17-26)12-15-25-9-5-10-27-28(19-30(35)36)22(2)34(32(25)27)20-31(37)38/h5-6,8-11,13-14,16-17H,3-4,7,18-20H2,1-2H3,(H,35,36)(H,37,38)

>  <InChI Key>
NDHNPJAOYJVUSM-UHFFFAOYSA-N

