
 SCHEMBL2962411

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.9265    4.6471    4.5644 C   0  0  0  0  0
    2.3719    6.0883    4.3721 C   0  0  0  0  0
    3.5939    6.1748    3.4644 C   0  0  0  0  0
    4.2317    7.8463    3.3740 S   0  0  0  0  0
    3.2502    8.7119    2.7576 O   0  0  0  0  0
    4.7981    8.1713    4.6651 O   0  0  0  0  0
    5.5321    7.6581    2.3641 N   0  0  0  0  0
    5.4739    7.6009    0.9644 C   0  0  0  0  0
    4.4374    7.6128    0.3187 O   0  0  0  0  0
    6.8084    7.5114    0.2976 C   0  0  0  0  0
    7.8269    6.9345    1.0025 N   0  0  0  0  0
    9.0138    6.7894    0.3476 C   0  0  0  0  0
    9.2102    7.2470   -0.9572 C   0  0  0  0  0
    8.1625    7.8671   -1.6303 C   0  0  0  0  0
    6.9331    7.9942   -0.9994 C   0  0  0  0  0
   10.1525    6.0953    1.0679 C   0  0  0  0  0
   10.1652    4.5864    0.9120 C   0  0  0  0  0
   10.8259    3.9391   -0.1533 C   0  0  0  0  0
   10.8231    2.5373   -0.2131 C   0  0  0  0  0
   10.1715    1.7803    0.7642 C   0  0  0  0  0
    9.5077    2.4188    1.8036 C   0  0  0  0  0
    9.4970    3.8091    1.8787 C   0  0  0  0  0
    8.7052    1.4869    3.0055 Cl  0  0  0  0  0
   11.4452    4.7473   -1.0756 O   0  0  0  0  0
   12.1449    4.0946   -2.1378 C   0  0  0  0  0
   12.7714    5.1291   -3.0343 C   0  0  0  0  0
   14.0959    5.5290   -2.8313 C   0  0  0  0  0
   14.7092    6.4637   -3.6589 C   0  0  0  0  0
   13.9849    7.0163   -4.7092 C   0  0  0  0  0
   12.6580    6.6440   -4.9276 C   0  0  0  0  0
   12.0491    5.7058   -4.0887 C   0  0  0  0  0
   14.7311    8.1649   -5.7500 Cl  0  0  0  0  0
   14.8080    4.9915   -1.8308 F   0  0  0  0  0
    1.0551    4.6024    5.2254 H   0  0  0  0  0
    2.7239    4.0480    5.0165 H   0  0  0  0  0
    1.6527    4.1890    3.6088 H   0  0  0  0  0
    2.5928    6.5278    5.3517 H   0  0  0  0  0
    1.5473    6.6704    3.9443 H   0  0  0  0  0
    3.3433    5.8549    2.4489 H   0  0  0  0  0
    4.4052    5.5501    3.8532 H   0  0  0  0  0
    6.4418    7.6020    2.8199 H   0  0  0  0  0
   10.1718    7.1224   -1.4480 H   0  0  0  0  0
    8.3022    8.2373   -2.6422 H   0  0  0  0  0
    6.0926    8.4602   -1.5050 H   0  0  0  0  0
   10.0882    6.3461    2.1355 H   0  0  0  0  0
   11.1147    6.5153    0.7477 H   0  0  0  0  0
   11.3242    1.9897   -1.0052 H   0  0  0  0  0
   10.1885    0.6949    0.7050 H   0  0  0  0  0
    8.9736    4.2963    2.6989 H   0  0  0  0  0
   11.4507    3.4895   -2.7357 H   0  0  0  0  0
   12.9282    3.4376   -1.7391 H   0  0  0  0  0
   15.7420    6.7429   -3.4778 H   0  0  0  0  0
   12.0958    7.0766   -5.7519 H   0  0  0  0  0
   11.0150    5.4191   -4.2702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
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 15 44  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 22 49  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
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 31 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2962411

>  <PubChem CID>
11591578

>  <Formula>
C23H21Cl2FN2O4S

>  <Molecular Weight>
511.389000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCS(=O)(=O)NC(=O)C1=NC(=CC=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F

>  <Isomeric SMILES>
CCCS(=O)(=O)NC(=O)C1=NC(=CC=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F

>  <InChI Std. ID>
InChI=1S/C23H21Cl2FN2O4S/c1-2-10-33(30,31)28-23(29)21-5-3-4-19(27-21)12-16-11-17(24)8-9-22(16)32-14-15-6-7-18(25)13-20(15)26/h3-9,11,13H,2,10,12,14H2,1H3,(H,28,29)

>  <InChI Key>
JAGMAGAJWLPFFE-UHFFFAOYSA-N

