
 SCHEMBL1615476

 59 61  0  0  0  0  0  0  0  0999 V2000
   12.3073   -4.8247   -0.4439 C   0  0  0  0  0
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   10.0396    0.1420    0.1267 C   0  0  0  0  0
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   10.6629   -0.8890   -1.9553 C   0  0  0  0  0
    9.1850    1.3936    1.0360 S   0  0  0  0  0
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    9.5970    1.3027    2.4240 O   0  0  0  0  0
    9.7783    2.9084    0.4565 N   0  0  0  0  0
    8.9846    4.0456    1.0635 C   0  0  0  0  0
    8.3446    4.9601    0.0013 C   0  0  0  0  0
    7.3095    4.2629   -0.8901 C   0  0  0  0  0
    6.0088    3.8988   -0.1695 C   0  0  0  0  0
    5.4043    5.0089    0.6961 C   0  0  0  0  0
    6.4370    5.8193    1.4826 C   0  0  0  0  0
    7.6806    6.1810    0.6677 C   0  0  0  0  0
    4.4625    5.9226   -0.0565 C   0  0  0  0  0
    3.4397    6.4103    0.3991 O   0  0  0  0  0
    4.8651    6.2445   -1.2963 O   0  0  0  0  0
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   12.0641    4.7481   -1.0688 C   0  0  0  0  0
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   14.1578    4.3717   -4.0115 F   0  0  0  0  0
   13.0335   -4.3298    0.2045 H   0  0  0  0  0
   12.5917   -5.8796   -0.5169 H   0  0  0  0  0
   11.2988   -4.7916   -0.0247 H   0  0  0  0  0
   11.8478   -2.7944   -3.0661 H   0  0  0  0  0
   11.6977   -2.7324    0.7223 H   0  0  0  0  0
   10.6234   -0.9345    1.9109 H   0  0  0  0  0
    9.5658    0.9698   -1.8119 H   0  0  0  0  0
   10.6552   -0.8622   -3.0436 H   0  0  0  0  0
    9.6282    4.6516    1.7119 H   0  0  0  0  0
    8.2102    3.6530    1.7308 H   0  0  0  0  0
    9.1452    5.3315   -0.6493 H   0  0  0  0  0
    7.7405    3.3651   -1.3474 H   0  0  0  0  0
    7.0710    4.9327   -1.7261 H   0  0  0  0  0
    5.2790    3.5464   -0.9089 H   0  0  0  0  0
    6.1996    3.0476    0.4886 H   0  0  0  0  0
    4.7507    4.5047    1.4236 H   0  0  0  0  0
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    6.7419    5.2404    2.3630 H   0  0  0  0  0
    7.4001    6.9055   -0.1071 H   0  0  0  0  0
    8.4009    6.6920    1.3182 H   0  0  0  0  0
    4.1586    6.8417   -1.6206 H   0  0  0  0  0
   11.7021    2.1677    1.0822 H   0  0  0  0  0
   11.4741    3.8448    1.4160 H   0  0  0  0  0
   11.5569    5.5438   -0.5286 H   0  0  0  0  0
   12.8476    6.0906   -2.5759 H   0  0  0  0  0
   13.9461    1.9795   -3.0279 H   0  0  0  0  0
   12.6903    1.3967   -0.9789 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1615476

>  <PubChem CID>
57945011

>  <Formula>
C23H27FN2O5S

>  <Molecular Weight>
462.536000

>  <IUPAC Name>
4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C23H27FN2O5S/c1-16(27)25-21-10-12-22(13-11-21)32(30,31)26(15-18-4-8-20(24)9-5-18)14-17-2-6-19(7-3-17)23(28)29/h4-5,8-13,17,19H,2-3,6-7,14-15H2,1H3,(H,25,27)(H,28,29)

>  <InChI Key>
SWKSLDOHMMTRJW-UHFFFAOYSA-N

