
 CHEMBL2207284

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.7965   -7.9420    3.7602 C   0  0  0  0  0
    6.2032   -7.1696    4.8481 N   0  0  0  0  0
    7.1331   -6.9098    6.2305 S   0  0  0  0  0
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    8.4442   -3.4014    4.6128 C   0  0  0  0  0
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    9.9766   -1.5609    5.5041 C   0  0  0  0  0
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   10.8559   -1.9088    7.6971 N   0  0  0  0  0
   10.3016   -3.1510    7.8842 C   0  0  0  0  0
   10.4969   -3.7956    8.9052 O   0  0  0  0  0
    9.8345   -0.6268    4.3271 C   0  0  0  0  0
    8.8249   -0.6207    3.6286 O   0  0  0  0  0
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   10.8329    1.2413    3.0424 C   0  0  0  0  0
   12.2315    1.6402    2.5424 C   0  0  0  0  0
   12.1340    2.6151    1.3468 C   0  0  0  0  0
   13.4503    3.0730    0.8303 N   0  0  0  0  0
   14.3105    2.0005    0.3064 C   0  0  0  0  0
   13.7117    1.2652   -0.8911 C   0  0  0  0  0
   13.2392    2.2081   -2.0056 C   0  0  0  0  0
   12.6415    3.5312   -1.5081 C   0  0  0  0  0
   13.2914    4.0789   -0.2364 C   0  0  0  0  0
   14.3479    2.4960   -2.8765 O   0  0  0  0  0
   14.2927    1.9861   -4.1497 C   0  0  0  0  0
   15.0233    2.6936   -5.1088 C   0  0  0  0  0
   15.0248    2.2850   -6.4480 C   0  0  0  0  0
   14.2968    1.1563   -6.8347 C   0  0  0  0  0
   13.5949    0.4281   -5.8727 C   0  0  0  0  0
   13.6079    0.8309   -4.5326 C   0  0  0  0  0
   14.2271    0.6043   -8.4701 Cl  0  0  0  0  0
   15.9427    3.2207   -7.5758 Cl  0  0  0  0  0
   12.9610    2.2554    3.6127 O   0  0  0  0  0
    6.2160   -7.7645    2.8499 H   0  0  0  0  0
    6.7587   -9.0104    3.9854 H   0  0  0  0  0
    7.8283   -7.6364    3.5642 H   0  0  0  0  0
    5.2325   -7.3645    5.0909 H   0  0  0  0  0
    8.9392   -5.4603    7.8672 H   0  0  0  0  0
    8.2683   -2.8615    3.6860 H   0  0  0  0  0
    7.1160   -4.9747    3.9886 H   0  0  0  0  0
   11.1721   -0.1760    6.6238 H   0  0  0  0  0
   11.4090   -1.5652    8.4703 H   0  0  0  0  0
   11.7090    0.2441    4.6727 H   0  0  0  0  0
   10.3289    2.0966    3.5075 H   0  0  0  0  0
   10.2156    0.8835    2.2121 H   0  0  0  0  0
   12.7736    0.7325    2.2585 H   0  0  0  0  0
   11.5924    3.5063    1.6901 H   0  0  0  0  0
   11.5266    2.1517    0.5617 H   0  0  0  0  0
   14.5559    1.2850    1.1007 H   0  0  0  0  0
   15.2793    2.4331    0.0204 H   0  0  0  0  0
   14.4602    0.5664   -1.2789 H   0  0  0  0  0
   12.8643    0.6611   -0.5504 H   0  0  0  0  0
   12.4279    1.7157   -2.5525 H   0  0  0  0  0
   12.7092    4.2927   -2.2960 H   0  0  0  0  0
   11.5721    3.3811   -1.3163 H   0  0  0  0  0
   14.2769    4.4963   -0.4835 H   0  0  0  0  0
   12.7054    4.9277    0.1367 H   0  0  0  0  0
   15.5848    3.5743   -4.8084 H   0  0  0  0  0
   13.0354   -0.4614   -6.1579 H   0  0  0  0  0
   13.0800    0.2117   -3.8151 H   0  0  0  0  0
   13.6433    2.8033    3.1722 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
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 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207284

>  <PubChem CID>
59296048

>  <Formula>
C25H28Cl2N4O6S

>  <Molecular Weight>
583.481000

>  <IUPAC Name>
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNS(=O)(=O)C1=CC2=C(C=C1)C(=CNC2=O)C(=O)NCC(CN3CCC(CC3)OC4=CC(=C(C=C4)Cl)Cl)O

>  <Isomeric SMILES>
CNS(=O)(=O)C1=CC2=C(C=C1)C(=CNC2=O)C(=O)NC[C@H](CN3CCC(CC3)OC4=CC(=C(C=C4)Cl)Cl)O

>  <InChI Std. ID>
InChI=1S/C25H28Cl2N4O6S/c1-28-38(35,36)18-3-4-19-20(11-18)24(33)30-13-21(19)25(34)29-12-15(32)14-31-8-6-16(7-9-31)37-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,28,32H,6-9,12,14H2,1H3,(H,29,34)(H,30,33)/t15-/m1/s1

>  <InChI Key>
AMEQLQYPRVOFMB-OAHLLOKOSA-N

