
 CHEMBL2315057

 58 61  0  0  0  0  0  0  0  0999 V2000
   12.6753    1.8102   -4.8674 C   0  0  0  0  0
   11.5320    1.4163   -3.9783 C   0  0  0  0  0
   11.4107    1.9445   -2.6852 C   0  0  0  0  0
   10.3433    1.5722   -1.8634 C   0  0  0  0  0
    9.3979    0.6614   -2.3376 C   0  0  0  0  0
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    8.0008    0.2128   -1.3392 S   0  0  0  0  0
    8.0525    0.9380   -0.0898 O   0  0  0  0  0
    6.8338    0.2874   -2.1947 O   0  0  0  0  0
    8.2555   -1.3949   -1.0502 N   0  0  0  0  0
    9.3074   -1.9234   -0.2944 C   0  0  0  0  0
   10.1752   -1.2525    0.2430 O   0  0  0  0  0
    9.2840   -3.4146   -0.2042 C   0  0  0  0  0
    8.4739   -4.0724   -1.0858 N   0  0  0  0  0
    8.4604   -5.4307   -1.0120 C   0  0  0  0  0
    9.2356   -6.1330   -0.0885 C   0  0  0  0  0
   10.0425   -5.4324    0.8038 C   0  0  0  0  0
   10.0737   -4.0462    0.7466 C   0  0  0  0  0
    7.6035   -6.1899   -2.0054 C   0  0  0  0  0
    6.1243   -5.8989   -1.8770 C   0  0  0  0  0
    5.2971   -6.6181   -0.9937 C   0  0  0  0  0
    3.9484   -6.2635   -0.8681 C   0  0  0  0  0
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    3.5661   -3.2565   -3.4736 Cl  0  0  0  0  0
    5.8946   -7.6148   -0.2641 O   0  0  0  0  0
    5.0472   -8.7034    0.1266 C   0  0  0  0  0
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    5.1594  -10.9551    1.2174 C   0  0  0  0  0
    5.8090  -11.9882    1.8862 C   0  0  0  0  0
    7.1656  -11.8662    2.1629 C   0  0  0  0  0
    7.8649  -10.7240    1.7757 C   0  0  0  0  0
    7.1998   -9.6913    1.1079 C   0  0  0  0  0
    7.9874  -13.1277    2.9946 Cl  0  0  0  0  0
    3.8487  -11.0771    0.9623 F   0  0  0  0  0
   13.2040    2.6855   -4.4761 H   0  0  0  0  0
   12.3073    2.0692   -5.8660 H   0  0  0  0  0
   13.3887    0.9844   -4.9512 H   0  0  0  0  0
   12.1434    2.6569   -2.3111 H   0  0  0  0  0
   10.2579    1.9956   -0.8649 H   0  0  0  0  0
    8.7672   -0.5794   -3.9946 H   0  0  0  0  0
   10.6685    0.0652   -5.4314 H   0  0  0  0  0
    7.6011   -2.0379   -1.4937 H   0  0  0  0  0
    9.2209   -7.2175   -0.0625 H   0  0  0  0  0
   10.6459   -5.9644    1.5346 H   0  0  0  0  0
   10.6955   -3.4731    1.4274 H   0  0  0  0  0
    7.7752   -7.2710   -1.9230 H   0  0  0  0  0
    7.9452   -5.9313   -3.0164 H   0  0  0  0  0
    3.2871   -6.7584   -0.1643 H   0  0  0  0  0
    2.3665   -4.9533   -1.5213 H   0  0  0  0  0
    6.2002   -4.2986   -3.3353 H   0  0  0  0  0
    4.5692   -9.1267   -0.7662 H   0  0  0  0  0
    4.2916   -8.3531    0.8384 H   0  0  0  0  0
    5.2501  -12.8684    2.1862 H   0  0  0  0  0
    8.9252  -10.6277    1.9964 H   0  0  0  0  0
    7.7564   -8.8027    0.8273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
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 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315057

>  <PubChem CID>
71517031

>  <Formula>
C27H21Cl2FN2O4S

>  <Molecular Weight>
559.433000

>  <IUPAC Name>
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(4-methylphenyl)sulfonylpyridine-2-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=NC(=CC=C2)CC3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)Cl)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=NC(=CC=C2)CC3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)Cl)F

>  <InChI Std. ID>
InChI=1S/C27H21Cl2FN2O4S/c1-17-5-10-23(11-6-17)37(34,35)32-27(33)25-4-2-3-22(31-25)14-19-13-20(28)9-12-26(19)36-16-18-7-8-21(29)15-24(18)30/h2-13,15H,14,16H2,1H3,(H,32,33)

>  <InChI Key>
NVPDIBBYSPFSSM-UHFFFAOYSA-N

