
 CHEMBL2315059

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.0796   -1.2950    1.3685 C   0  0  0  0  0
   -0.3267   -1.8541    0.1648 C   0  0  0  0  0
   -0.1791   -1.0933   -0.9871 C   0  0  0  0  0
    0.3392    0.1697   -1.0126 N   0  0  0  0  0
    0.7023    0.7090    0.1830 C   0  0  0  0  0
    0.5974   -0.0008    1.3808 C   0  0  0  0  0
    1.1415    2.1568    0.1924 C   0  0  0  0  0
    2.6358    2.3909    0.0981 C   0  0  0  0  0
    3.4484    2.4714    1.2475 C   0  0  0  0  0
    4.8142    2.7439    1.1122 C   0  0  0  0  0
    5.3702    2.9617   -0.1509 C   0  0  0  0  0
    4.5717    2.8755   -1.2868 C   0  0  0  0  0
    3.2159    2.5786   -1.1691 C   0  0  0  0  0
    5.2565    3.1552   -2.8380 Cl  0  0  0  0  0
    2.8024    2.2909    2.4383 O   0  0  0  0  0
    3.5297    2.4678    3.6537 C   0  0  0  0  0
    2.5207    2.7325    4.7398 C   0  0  0  0  0
    2.4511    1.9275    5.8783 C   0  0  0  0  0
    1.5295    2.1811    6.8903 C   0  0  0  0  0
    0.6622    3.2624    6.7654 C   0  0  0  0  0
    0.7145    4.0857    5.6411 C   0  0  0  0  0
    1.6428    3.8228    4.6315 C   0  0  0  0  0
   -0.4823    3.5901    8.0068 Cl  0  0  0  0  0
    3.2851    0.8866    6.0136 F   0  0  0  0  0
   -0.6283   -1.6547   -2.3013 C   0  0  0  0  0
   -1.2947   -2.6749   -2.3807 O   0  0  0  0  0
   -0.2346   -0.8712   -3.3956 N   0  0  0  0  0
   -0.3313   -1.2960   -4.9893 S   0  0  0  0  0
    0.6144   -0.4363   -5.6677 O   0  0  0  0  0
   -0.2717   -2.7306   -5.1459 O   0  0  0  0  0
   -1.9580   -0.7655   -5.4666 C   0  0  0  0  0
   -2.1008    0.2222   -6.4481 C   0  0  0  0  0
   -3.3795    0.6185   -6.8526 C   0  0  0  0  0
   -4.5111    0.0327   -6.2718 C   0  0  0  0  0
   -4.3597   -0.9581   -5.2950 C   0  0  0  0  0
   -3.0837   -1.3664   -4.8980 C   0  0  0  0  0
   -6.1187    0.4797   -6.7203 Cl  0  0  0  0  0
   -3.4919    1.8304   -8.0793 Cl  0  0  0  0  0
   -0.0203   -1.8533    2.2956 H   0  0  0  0  0
   -0.7481   -2.8536    0.1290 H   0  0  0  0  0
    0.8885    0.4551    2.3235 H   0  0  0  0  0
    0.7339    2.6589    1.0795 H   0  0  0  0  0
    0.6515    2.6678   -0.6479 H   0  0  0  0  0
    5.4787    2.8072    1.9678 H   0  0  0  0  0
    6.4270    3.2005   -0.2416 H   0  0  0  0  0
    2.6014    2.5156   -2.0650 H   0  0  0  0  0
    4.2005    3.3345    3.6189 H   0  0  0  0  0
    4.1128    1.5620    3.8544 H   0  0  0  0  0
    1.4999    1.5365    7.7624 H   0  0  0  0  0
    0.0384    4.9322    5.5444 H   0  0  0  0  0
    1.6789    4.4687    3.7571 H   0  0  0  0  0
    0.3733   -0.0747   -3.2009 H   0  0  0  0  0
   -1.2245    0.6712   -6.9112 H   0  0  0  0  0
   -5.2343   -1.4251   -4.8468 H   0  0  0  0  0
   -2.9809   -2.1609   -4.1605 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 46  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 54  1  0  0  0
 36 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315059

>  <PubChem CID>
71517032

>  <Formula>
C26H17Cl4FN2O4S

>  <Molecular Weight>
614.290000

>  <IUPAC Name>
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(3,4-dichlorophenyl)sulfonylpyridine-2-carboxamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H17Cl4FN2O4S/c27-17-6-9-25(37-14-15-4-5-18(28)12-23(15)31)16(10-17)11-19-2-1-3-24(32-19)26(34)33-38(35,36)20-7-8-21(29)22(30)13-20/h1-10,12-13H,11,14H2,(H,33,34)

>  <InChI Key>
LDFRXJWXVDCNFQ-UHFFFAOYSA-N

