
 CHEMBL1515521

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.3725    7.8947    1.3716 C   0  0  0  0  0
    0.5102    7.3810    0.0499 O   0  0  0  0  0
    1.7901    7.1352   -0.3684 C   0  0  0  0  0
    1.9541    7.0187   -1.7527 C   0  0  0  0  0
    3.2181    6.7739   -2.3039 C   0  0  0  0  0
    4.3349    6.6351   -1.4576 C   0  0  0  0  0
    4.1560    6.7392   -0.0758 C   0  0  0  0  0
    2.8917    6.9834    0.4669 C   0  0  0  0  0
    5.5851    6.3600   -2.0646 N   0  0  0  0  0
    6.7448    5.9789   -1.4222 C   0  0  0  0  0
    6.8886    5.9105   -0.2061 O   0  0  0  0  0
    7.8881    5.6110   -2.3723 C   0  0  0  0  0
    8.6233    6.8382   -2.9082 C   0  0  0  0  0
    9.4587    7.5306   -1.8325 C   0  0  0  0  0
   10.4181    6.5800   -1.1792 N   0  0  0  0  0
    9.7229    5.3859   -0.6201 C   0  0  0  0  0
    8.8857    4.6804   -1.6827 C   0  0  0  0  0
   11.3913    7.4344   -0.0189 S   0  0  0  0  0
   12.2828    8.3058   -0.7551 O   0  0  0  0  0
   10.5060    7.9668    0.9959 O   0  0  0  0  0
   12.3664    6.1586    0.7439 C   0  0  0  0  0
   11.8523    5.5023    1.8732 C   0  0  0  0  0
   12.5536    4.4315    2.4212 C   0  0  0  0  0
   13.7940    4.0691    1.8751 C   0  0  0  0  0
   14.3375    4.7714    0.7967 C   0  0  0  0  0
   13.6167    5.8203    0.2208 C   0  0  0  0  0
   14.4793    2.9715    2.4125 N   0  0  0  0  0
   13.9902    2.2016    3.4337 C   0  0  0  0  0
   14.5936    1.2275    3.8677 O   0  0  0  0  0
   12.6771    2.5944    4.0007 C   0  0  0  0  0
   12.0037    3.6517    3.5292 C   0  0  0  0  0
    3.4744    6.6779   -3.6531 O   0  0  0  0  0
    2.3768    6.2848   -4.4711 C   0  0  0  0  0
    0.6403    7.1427    2.1209 H   0  0  0  0  0
   -0.6801    8.1513    1.5234 H   0  0  0  0  0
    0.9621    8.8091    1.5024 H   0  0  0  0  0
    1.0755    7.1489   -2.3750 H   0  0  0  0  0
    4.9818    6.6393    0.6205 H   0  0  0  0  0
    2.8088    7.0400    1.5475 H   0  0  0  0  0
    5.5496    6.3259   -3.0793 H   0  0  0  0  0
    7.4449    5.0644   -3.2151 H   0  0  0  0  0
    7.9162    7.5574   -3.3366 H   0  0  0  0  0
    9.2884    6.5215   -3.7229 H   0  0  0  0  0
   10.0283    8.3359   -2.3112 H   0  0  0  0  0
    8.7992    7.9783   -1.0811 H   0  0  0  0  0
   10.4688    4.6532   -0.2995 H   0  0  0  0  0
    9.1353    5.6647    0.2576 H   0  0  0  0  0
    9.5576    4.2597   -2.4422 H   0  0  0  0  0
    8.3616    3.8334   -1.2229 H   0  0  0  0  0
   10.8881    5.7969    2.2836 H   0  0  0  0  0
   15.3048    4.4985    0.3839 H   0  0  0  0  0
   14.0221    6.3542   -0.6363 H   0  0  0  0  0
   15.3725    2.6875    2.0348 H   0  0  0  0  0
   12.2999    1.9798    4.8080 H   0  0  0  0  0
   11.0421    3.9319    3.9462 H   0  0  0  0  0
    1.9952    5.3051   -4.1642 H   0  0  0  0  0
    2.7455    6.1955   -5.4977 H   0  0  0  0  0
    1.5824    7.0367   -4.4775 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1515521

>  <PubChem CID>
16031608

>  <Formula>
C23H25N3O6S

>  <Molecular Weight>
471.528000

>  <IUPAC Name>
N-(2,4-dimethoxyphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4)OC

>  <InChI Std. ID>
InChI=1S/C23H25N3O6S/c1-31-17-4-6-20(21(14-17)32-2)25-23(28)15-9-11-26(12-10-15)33(29,30)18-5-7-19-16(13-18)3-8-22(27)24-19/h3-8,13-15H,9-12H2,1-2H3,(H,24,27)(H,25,28)

>  <InChI Key>
ACWVUVIRXSVEKE-UHFFFAOYSA-N

