
 CHEMBL1829812

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.4292    2.9481   -0.8275 C   0  0  0  0  0
    5.1816    3.9479   -1.6585 C   0  0  0  0  0
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    6.8458   -1.6895   -0.2202 C   0  0  0  0  0
    6.5938   -0.1960   -0.2460 C   0  0  0  0  0
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    7.5082   -4.3590    1.3596 C   0  0  0  0  0
    7.6753   -5.7457    1.4840 C   0  0  0  0  0
    6.5680   -6.5848    1.3137 C   0  0  0  0  0
    5.3184   -6.0474    1.0113 C   0  0  0  0  0
    5.1623   -4.6678    0.8819 C   0  0  0  0  0
    9.0440   -6.3238    1.7562 C   0  0  0  0  0
    9.8914   -6.4347    0.4839 C   0  0  0  0  0
    9.3564   -7.4843   -0.4065 N   0  0  0  0  0
   10.1996   -7.8000   -1.8327 S   0  0  0  0  0
    9.1979   -8.2469   -2.7774 O   0  0  0  0  0
   11.0798   -6.6912   -2.1141 O   0  0  0  0  0
   11.1993   -9.2026   -1.3950 C   0  0  0  0  0
   10.9469  -10.4507   -1.9741 C   0  0  0  0  0
   11.7676  -11.5363   -1.6570 C   0  0  0  0  0
   12.8281  -11.3690   -0.7656 C   0  0  0  0  0
   13.0856  -10.1220   -0.1957 C   0  0  0  0  0
   12.2774   -9.0306   -0.5200 C   0  0  0  0  0
   13.8352  -12.7077   -0.3746 Cl  0  0  0  0  0
    7.7195   -0.6973   -2.9985 O   0  0  0  0  0
    4.1525    3.2271    0.1840 H   0  0  0  0  0
    3.6987    2.3250   -1.3285 H   0  0  0  0  0
    5.4018    4.9123   -1.2142 H   0  0  0  0  0
    4.9578    3.9907   -2.7180 H   0  0  0  0  0
    6.5850    2.9064   -0.2823 H   0  0  0  0  0
    7.4691    1.7290   -2.0940 H   0  0  0  0  0
    5.9814    1.8070   -3.0317 H   0  0  0  0  0
    4.8834    0.1975   -1.4044 H   0  0  0  0  0
    5.7365   -0.9722   -3.3316 H   0  0  0  0  0
    5.3100   -2.4891   -1.5464 H   0  0  0  0  0
    6.9671   -2.9467   -1.9947 H   0  0  0  0  0
    7.9282   -1.8446   -0.1427 H   0  0  0  0  0
    5.0145   -2.0682    0.8671 H   0  0  0  0  0
    6.4076   -1.8671    1.8943 H   0  0  0  0  0
    8.3611   -3.6985    1.5077 H   0  0  0  0  0
    6.6722   -7.6632    1.4132 H   0  0  0  0  0
    4.4624   -6.7047    0.8796 H   0  0  0  0  0
    4.1768   -4.2683    0.6524 H   0  0  0  0  0
    8.9475   -7.3040    2.2393 H   0  0  0  0  0
    9.5587   -5.6770    2.4784 H   0  0  0  0  0
   10.9154   -6.6856    0.7727 H   0  0  0  0  0
    9.9012   -5.4755   -0.0459 H   0  0  0  0  0
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   12.5024   -8.0550   -0.0985 H   0  0  0  0  0
    8.3818   -0.7359   -2.2878 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829812

>  <PubChem CID>
56680464

>  <Formula>
C24H28ClNO4S

>  <Molecular Weight>
462.001000

>  <IUPAC Name>
4-chloro-N-[2-[3-[[3-(cyclopropylmethyl)-4-hydroxy-2-oxocyclopentyl]methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CC2C(CC(C2=O)CC3=CC(=CC=C3)CCNS(=O)(=O)C4=CC=C(C=C4)Cl)O

>  <Isomeric SMILES>
C1CC1CC2C(CC(C2=O)CC3=CC(=CC=C3)CCNS(=O)(=O)C4=CC=C(C=C4)Cl)O

>  <InChI Std. ID>
InChI=1S/C24H28ClNO4S/c25-20-6-8-21(9-7-20)31(29,30)26-11-10-16-2-1-3-18(12-16)13-19-15-23(27)22(24(19)28)14-17-4-5-17/h1-3,6-9,12,17,19,22-23,26-27H,4-5,10-11,13-15H2

>  <InChI Key>
KLXDWDCODDZSIF-UHFFFAOYSA-N

