
 CHEMBL320235

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.9425   -0.2925   -0.5840 C   0  0  0  0  0
    2.4166   -0.1464   -0.4112 C   0  0  0  0  0
    3.1784    1.0031   -0.2217 C   0  0  0  0  0
    4.5529    0.5943   -0.1847 C   0  0  0  0  0
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    2.7385   -3.2178    0.9628 C   0  0  0  0  0
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    3.1741   -5.8841    0.4436 S   0  0  0  0  0
    2.3838   -7.0738    0.6571 O   0  0  0  0  0
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    4.2012   -6.2670    2.9565 C   0  0  0  0  0
    5.2342   -6.3317    3.8916 C   0  0  0  0  0
    6.5376   -6.0439    3.4964 C   0  0  0  0  0
    6.8304   -5.6882    2.1822 C   0  0  0  0  0
    5.8030   -5.6184    1.2400 C   0  0  0  0  0
    7.5285   -6.1221    4.3936 F   0  0  0  0  0
    5.7925   -1.5141   -0.2126 C   0  0  0  0  0
    6.9877   -0.7992   -0.0843 C   0  0  0  0  0
    6.9947    0.5948   -0.0154 C   0  0  0  0  0
    5.7760    1.2919   -0.0776 C   0  0  0  0  0
    8.2953    1.3506    0.1075 C   0  0  0  0  0
    8.3868    2.1434    1.4049 C   0  0  0  0  0
    9.6972    2.8657    1.4607 C   0  0  0  0  0
   10.7492    2.4204    1.8859 O   0  0  0  0  0
    9.6358    4.1006    0.9283 O   0  0  0  0  0
    2.6842    2.4139   -0.1017 C   0  0  0  0  0
    2.4038    2.6318    1.3623 C   0  0  0  0  0
    3.3942    3.0913    2.2276 C   0  0  0  0  0
    3.2175    3.2987    3.5534 N   0  0  0  0  0
    1.9939    3.0243    4.0502 C   0  0  0  0  0
    0.9381    2.5636    3.2828 C   0  0  0  0  0
    1.1478    2.3705    1.9203 C   0  0  0  0  0
    0.7035   -0.9576   -1.4190 H   0  0  0  0  0
    0.4686    0.6682   -0.8051 H   0  0  0  0  0
    0.4893   -0.6922    0.3284 H   0  0  0  0  0
    3.6592   -3.1452   -1.0219 H   0  0  0  0  0
    1.9630   -2.7189   -1.0076 H   0  0  0  0  0
    2.0134   -2.6182    1.5284 H   0  0  0  0  0
    3.6715   -3.1684    1.5331 H   0  0  0  0  0
    1.4872   -4.8514    1.5932 H   0  0  0  0  0
    3.1855   -6.5153    3.2555 H   0  0  0  0  0
    5.0370   -6.6177    4.9204 H   0  0  0  0  0
    7.8588   -5.4816    1.9006 H   0  0  0  0  0
    6.0352   -5.3607    0.2089 H   0  0  0  0  0
    5.8144   -2.5969   -0.2779 H   0  0  0  0  0
    7.9234   -1.3539   -0.0461 H   0  0  0  0  0
    5.7711    2.3774   -0.0448 H   0  0  0  0  0
    8.3960    2.0164   -0.7595 H   0  0  0  0  0
    9.1419    0.6542    0.0457 H   0  0  0  0  0
    8.3165    1.4883    2.2812 H   0  0  0  0  0
    7.5759    2.8746    1.5033 H   0  0  0  0  0
   10.5496    4.4447    1.0171 H   0  0  0  0  0
    1.7814    2.5785   -0.6995 H   0  0  0  0  0
    3.4293    3.1321   -0.4627 H   0  0  0  0  0
    4.3954    3.3150    1.8708 H   0  0  0  0  0
    1.8802    3.1894    5.1175 H   0  0  0  0  0
   -0.0253    2.3580    3.7350 H   0  0  0  0  0
    0.3321    2.0103    1.3003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 20 21  2  0  0  0
 20 48  1  0  0  0
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 24 25  1  0  0  0
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 24 52  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
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 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320235

>  <PubChem CID>
10323516

>  <Formula>
C26H26FN3O4S

>  <Molecular Weight>
495.569000

>  <IUPAC Name>
3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1CCNS(=O)(=O)C3=CC=C(C=C3)F)C=CC(=C2)CCC(=O)O)CC4=CN=CC=C4

>  <Isomeric SMILES>
CC1=C(C2=C(N1CCNS(=O)(=O)C3=CC=C(C=C3)F)C=CC(=C2)CCC(=O)O)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H26FN3O4S/c1-18-23(16-20-3-2-12-28-17-20)24-15-19(5-11-26(31)32)4-10-25(24)30(18)14-13-29-35(33,34)22-8-6-21(27)7-9-22/h2-4,6-10,12,15,17,29H,5,11,13-14,16H2,1H3,(H,31,32)

>  <InChI Key>
LCXZYHVMTALTGH-UHFFFAOYSA-N

