
 CHEMBL44660

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1357   -6.0158   -1.8143 C   0  0  0  0  0
    2.6229   -5.2356   -2.8651 C   0  0  0  0  0
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    2.6376   -1.5263   -1.2476 S   0  0  0  0  0
    3.2408   -0.9536   -2.4313 O   0  0  0  0  0
    1.3698   -1.0386   -0.7448 O   0  0  0  0  0
    3.7196   -1.4123    0.0434 N   0  0  0  0  0
    5.1136   -1.5082   -0.2221 C   0  0  0  0  0
    5.7293   -2.7625   -0.2461 C   0  0  0  0  0
    7.1248   -2.8487   -0.4507 C   0  0  0  0  0
    7.8465   -1.6658   -0.6511 C   0  0  0  0  0
    7.2244   -0.4069   -0.6753 C   0  0  0  0  0
    5.8451   -0.3490   -0.4572 C   0  0  0  0  0
    9.1696   -2.0242   -0.7882 N   0  0  0  0  0
    9.3070   -3.3805   -0.6711 C   0  0  0  0  0
    8.0560   -3.9410   -0.4848 C   0  0  0  0  0
    7.7461   -5.3928   -0.2921 C   0  0  0  0  0
    8.1139   -6.0908   -1.5813 C   0  0  0  0  0
    7.1992   -6.1585   -2.6456 C   0  0  0  0  0
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    9.3854   -6.6717   -1.7373 C   0  0  0  0  0
    9.1532   -7.9573   -5.1189 F   0  0  0  0  0
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   10.8924   -0.6848    0.3397 C   0  0  0  0  0
   12.0615    0.2068    0.0756 C   0  0  0  0  0
   13.2016   -0.1545   -0.1563 O   0  0  0  0  0
   11.7313    1.5105    0.0608 O   0  0  0  0  0
    2.0007   -7.0862   -1.9525 H   0  0  0  0  0
    2.8631   -5.6986   -3.8193 H   0  0  0  0  0
    3.1622   -3.2565   -3.5205 H   0  0  0  0  0
    1.6986   -3.5910    0.5314 H   0  0  0  0  0
    1.4223   -6.0379    0.2201 H   0  0  0  0  0
    3.4203   -0.6897    0.6969 H   0  0  0  0  0
    5.1513   -3.6627   -0.0667 H   0  0  0  0  0
    7.7880    0.5046   -0.8477 H   0  0  0  0  0
    5.3506    0.6190   -0.4740 H   0  0  0  0  0
   10.2817   -3.8475   -0.7378 H   0  0  0  0  0
    6.6885   -5.5614   -0.0620 H   0  0  0  0  0
    8.3223   -5.7982    0.5480 H   0  0  0  0  0
    6.2130   -5.7087   -2.5504 H   0  0  0  0  0
    6.8507   -6.8474   -4.6651 H   0  0  0  0  0
   10.7200   -7.7386   -3.0611 H   0  0  0  0  0
   10.1123   -6.6242   -0.9292 H   0  0  0  0  0
    9.9371   -0.2578   -1.5662 H   0  0  0  0  0
   11.0283   -1.6357   -1.6047 H   0  0  0  0  0
   11.2418   -1.5435    0.9254 H   0  0  0  0  0
   10.1637   -0.1615    0.9697 H   0  0  0  0  0
   12.5743    1.9755   -0.1264 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
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 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 26 48  1  0  0  0
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 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44660

>  <PubChem CID>
18926545

>  <Formula>
C24H21FN2O4S

>  <Molecular Weight>
452.500000

>  <IUPAC Name>
3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CC4=CC=C(C=C4)F)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CC4=CC=C(C=C4)F)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H21FN2O4S/c25-19-8-6-17(7-9-19)14-18-16-27(13-12-24(28)29)23-11-10-20(15-22(18)23)26-32(30,31)21-4-2-1-3-5-21/h1-11,15-16,26H,12-14H2,(H,28,29)

>  <InChI Key>
CRKZSWJQTBJEPC-UHFFFAOYSA-N

