
 CHEMBL326356

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.5671    2.4631    4.0698 C   0  0  0  0  0
    5.6626    3.0137    2.9853 C   0  0  0  0  0
    5.0109    1.7527    2.4394 C   0  0  0  0  0
    6.1090    0.7604    2.4490 N   0  0  0  0  0
    7.1119    1.1756    3.4633 C   0  0  0  0  0
    5.7067   -0.8675    2.4098 S   0  0  0  0  0
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    4.5145   -1.0629    3.1947 O   0  0  0  0  0
    5.2724   -0.9871    0.7979 N   0  0  0  0  0
    6.3485   -0.7793   -0.1874 C   0  0  0  0  0
    5.8500   -1.1369   -1.5889 C   0  0  0  0  0
    6.9537   -0.9979   -2.6097 C   0  0  0  0  0
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    8.3770    0.4104   -4.0018 C   0  0  0  0  0
    9.0707   -0.7323   -4.4243 C   0  0  0  0  0
    8.7257   -2.0024   -3.9448 C   0  0  0  0  0
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    9.4698   -3.2241   -4.4216 C   0  0  0  0  0
    8.8629   -3.7847   -5.6990 C   0  0  0  0  0
    9.6511   -4.9757   -6.1503 C   0  0  0  0  0
   10.6489   -4.9550   -6.8505 O   0  0  0  0  0
    9.1772   -6.1343   -5.6564 O   0  0  0  0  0
    8.7626    1.7746   -4.5239 C   0  0  0  0  0
    8.1498    2.1058   -5.8570 C   0  0  0  0  0
    6.8803    2.6694   -5.9439 C   0  0  0  0  0
    6.2667    2.9890   -7.1059 N   0  0  0  0  0
    6.9453    2.7212   -8.2415 C   0  0  0  0  0
    8.2076    2.1523   -8.2684 C   0  0  0  0  0
    8.8163    1.8403   -7.0565 C   0  0  0  0  0
    7.3618    3.1586    4.3543 H   0  0  0  0  0
    5.9802    2.2329    4.9671 H   0  0  0  0  0
    6.2582    3.5046    2.2066 H   0  0  0  0  0
    4.9317    3.7318    3.3675 H   0  0  0  0  0
    4.1914    1.4463    3.0979 H   0  0  0  0  0
    4.6273    1.9080    1.4277 H   0  0  0  0  0
    7.2759    0.4246    4.2411 H   0  0  0  0  0
    8.0606    1.3600    2.9474 H   0  0  0  0  0
    4.3943   -0.5090    0.6176 H   0  0  0  0  0
    7.2114   -1.4072    0.0618 H   0  0  0  0  0
    6.6662    0.2690   -0.1656 H   0  0  0  0  0
    5.0084   -0.4913   -1.8714 H   0  0  0  0  0
    5.4550   -2.1610   -1.6003 H   0  0  0  0  0
    6.7659    1.1452   -2.7682 H   0  0  0  0  0
    9.8907   -0.6325   -5.1332 H   0  0  0  0  0
    7.3952   -3.1102   -2.6588 H   0  0  0  0  0
    9.4705   -3.9870   -3.6321 H   0  0  0  0  0
   10.5263   -2.9697   -4.5789 H   0  0  0  0  0
    8.8705   -3.0460   -6.5093 H   0  0  0  0  0
    7.8149   -4.0746   -5.5577 H   0  0  0  0  0
    9.7874   -6.8158   -6.0091 H   0  0  0  0  0
    9.8570    1.8410   -4.5905 H   0  0  0  0  0
    8.4853    2.5453   -3.7920 H   0  0  0  0  0
    6.2994    2.8907   -5.0527 H   0  0  0  0  0
    6.4302    2.9827   -9.1612 H   0  0  0  0  0
    8.7048    1.9549   -9.2112 H   0  0  0  0  0
    9.8056    1.3903   -7.0534 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 16 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 25 53  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326356

>  <PubChem CID>
10502084

>  <Formula>
C21H27N3O4S

>  <Molecular Weight>
417.524000

>  <IUPAC Name>
3-[3-(pyridin-3-ylmethyl)-5-[2-(pyrrolidin-1-ylsulfonylamino)ethyl]phenyl]propanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
C1CCN(C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H27N3O4S/c25-21(26)6-5-17-12-18(7-9-23-29(27,28)24-10-1-2-11-24)14-20(13-17)15-19-4-3-8-22-16-19/h3-4,8,12-14,16,23H,1-2,5-7,9-11,15H2,(H,25,26)

>  <InChI Key>
BSTJPYNZDQCBNL-UHFFFAOYSA-N

