
 CHEMBL114456

 57 59  0  0  0  0  0  0  0  0999 V2000
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    2.5247    1.2685   -0.0852 C   0  0  0  0  0
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    4.8800    2.5149    1.9042 C   0  0  0  0  0
    4.4632    3.7856    2.5106 N   0  0  0  0  0
    4.5859    4.0037    4.1682 S   0  0  0  0  0
    5.9469    3.6869    4.5503 O   0  0  0  0  0
    3.9837    5.2809    4.4607 O   0  0  0  0  0
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    4.0291    1.7730    5.6899 C   0  0  0  0  0
    3.1722    0.8069    6.2250 C   0  0  0  0  0
    1.8153    0.8251    5.8995 C   0  0  0  0  0
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   -1.5318    6.3171   -3.0871 O   0  0  0  0  0
    1.1338   -0.4883   -2.6032 H   0  0  0  0  0
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   -0.5879    2.3658   -0.9105 H   0  0  0  0  0
    2.9937    4.6378   -0.2188 H   0  0  0  0  0
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    5.1219    3.4397   -0.0512 H   0  0  0  0  0
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    4.3288    1.6799    2.3452 H   0  0  0  0  0
    3.6842    4.2919    2.0968 H   0  0  0  0  0
    5.0848    1.7606    5.9537 H   0  0  0  0  0
    3.5666    0.0487    6.8955 H   0  0  0  0  0
    0.2433    1.8164    4.7998 H   0  0  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL114456

>  <PubChem CID>
10254246

>  <Formula>
C24H25ClN2O4S

>  <Molecular Weight>
472.984000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CN=CC=C1)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <Isomeric SMILES>
CC(C1=CN=CC=C1)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O4S/c1-17(20-3-2-11-26-16-20)21-14-18(4-9-24(28)29)13-19(15-21)10-12-27-32(30,31)23-7-5-22(25)6-8-23/h2-3,5-8,11,13-17,27H,4,9-10,12H2,1H3,(H,28,29)

>  <InChI Key>
CVYCFKHDQYEDGD-UHFFFAOYSA-N

