
 CHEMBL210427

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.2737    1.0798    2.8027 C   0  0  0  0  0
    5.6897    0.7264    1.4704 C   0  0  0  0  0
    5.0196    1.7104    0.8342 N   0  0  0  0  0
    4.4523    1.5067   -0.3769 C   0  0  0  0  0
    4.5900    0.2495   -1.0051 C   0  0  0  0  0
    4.0149    0.0083   -2.2633 C   0  0  0  0  0
    3.2839    1.0010   -2.9065 C   0  0  0  0  0
    3.1236    2.2407   -2.2947 C   0  0  0  0  0
    3.7076    2.5032   -1.0461 C   0  0  0  0  0
    3.4324    3.7816   -0.5835 O   0  0  0  0  0
    4.2626    4.2691    0.4690 C   0  0  0  0  0
    3.8234    5.6526    0.9140 C   0  0  0  0  0
    2.8787    5.7769    1.9572 C   0  0  0  0  0
    2.5227    7.0266    2.4597 C   0  0  0  0  0
    3.0866    8.1739    1.9200 C   0  0  0  0  0
    4.0266    8.0817    0.8830 C   0  0  0  0  0
    4.3829    6.8301    0.3568 C   0  0  0  0  0
    5.5473    6.6787   -0.9207 Cl  0  0  0  0  0
    4.7325    9.6129    0.3183 S   0  0  0  0  0
    4.8888    9.5570   -1.1164 O   0  0  0  0  0
    3.9900   10.6905    0.9266 O   0  0  0  0  0
    6.2823    9.5748    0.9750 N   0  0  0  0  0
    6.6309   10.1583    2.3077 C   0  0  0  0  0
    6.3316   11.6618    2.3729 C   0  0  0  0  0
    5.9312    9.4211    3.4522 C   0  0  0  0  0
    8.1767    9.9654    2.4567 C   0  0  0  0  0
    8.9300   10.9248    2.5857 O   0  0  0  0  0
    8.5799    8.6372    2.4074 N   0  0  0  0  0
    9.8852    8.1345    2.6030 C   0  0  0  0  0
   10.9942    8.9322    2.9000 C   0  0  0  0  0
   12.2575    8.3617    3.0841 C   0  0  0  0  0
   12.4244    6.9840    2.9801 C   0  0  0  0  0
   11.3279    6.1774    2.6931 C   0  0  0  0  0
   10.0651    6.7492    2.5044 C   0  0  0  0  0
    2.1250    4.4132    2.7141 Cl  0  0  0  0  0
    5.3106   -0.7577   -0.3439 C   0  0  0  0  0
    5.8678   -0.5194    0.9068 C   0  0  0  0  0
    6.2206    0.2350    3.4944 H   0  0  0  0  0
    5.7207    1.9134    3.2515 H   0  0  0  0  0
    7.3178    1.3864    2.6823 H   0  0  0  0  0
    4.1295   -0.9595   -2.7469 H   0  0  0  0  0
    2.8381    0.8090   -3.8790 H   0  0  0  0  0
    2.5455    3.0145   -2.7936 H   0  0  0  0  0
    5.3108    4.2713    0.1541 H   0  0  0  0  0
    4.1965    3.6409    1.3561 H   0  0  0  0  0
    1.8159    7.1116    3.2816 H   0  0  0  0  0
    2.7971    9.1391    2.3348 H   0  0  0  0  0
    6.9777    9.7271    0.2367 H   0  0  0  0  0
    6.6642   12.1733    1.4622 H   0  0  0  0  0
    6.8379   12.1329    3.2237 H   0  0  0  0  0
    5.2679   11.8728    2.5092 H   0  0  0  0  0
    5.9680    8.3334    3.3268 H   0  0  0  0  0
    4.8784    9.7084    3.5321 H   0  0  0  0  0
    6.4017    9.6536    4.4145 H   0  0  0  0  0
    7.8653    7.9594    2.1706 H   0  0  0  0  0
   10.9180   10.0106    2.9952 H   0  0  0  0  0
   13.1087    9.0003    3.3081 H   0  0  0  0  0
   13.4083    6.5437    3.1232 H   0  0  0  0  0
   11.4546    5.1005    2.6141 H   0  0  0  0  0
    9.2280    6.0922    2.2825 H   0  0  0  0  0
    5.4357   -1.7374   -0.7977 H   0  0  0  0  0
    6.4214   -1.2958    1.4241 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 37  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
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 19 22  1  0  0  0
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 22 23  1  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
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 34 60  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL210427

>  <PubChem CID>
11513104

>  <Formula>
C27H25Cl2N3O4S

>  <Molecular Weight>
558.474000

>  <IUPAC Name>
2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-phenylpropanamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)NC4=CC=CC=C4)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)NC4=CC=CC=C4)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C27H25Cl2N3O4S/c1-17-12-13-18-8-7-11-22(25(18)30-17)36-16-20-21(28)14-15-23(24(20)29)37(34,35)32-27(2,3)26(33)31-19-9-5-4-6-10-19/h4-15,32H,16H2,1-3H3,(H,31,33)

>  <InChI Key>
AAZRDMWGEYBJDY-UHFFFAOYSA-N

