
 CHEMBL1602658

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9848    2.2178    0.8535 C   0  0  0  0  0
    2.2933    2.0707    1.6136 C   0  0  0  0  0
    3.2868    1.2481    0.9166 N   0  0  0  0  0
    3.1927   -0.2078    1.0903 C   0  0  0  0  0
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    4.2439    1.7251    0.0244 C   0  0  0  0  0
    5.0494    0.9686   -0.5227 O   0  0  0  0  0
    4.2879    3.2224   -0.2696 C   0  0  0  0  0
    4.7855    3.4695   -1.7006 C   0  0  0  0  0
    4.7961    4.9593   -1.9967 C   0  0  0  0  0
    5.6426    5.6889   -1.0263 N   0  0  0  0  0
    5.2943    5.4387    0.3935 C   0  0  0  0  0
    5.2126    3.9469    0.7124 C   0  0  0  0  0
    7.2864    5.8662   -1.4230 S   0  0  0  0  0
    8.0256    4.8390   -0.7214 O   0  0  0  0  0
    7.4093    6.0462   -2.8547 O   0  0  0  0  0
    7.6865    7.4346   -0.6898 C   0  0  0  0  0
    6.9393    8.5582   -1.0570 C   0  0  0  0  0
    7.2553    9.7951   -0.5031 C   0  0  0  0  0
    8.3341    9.9137    0.3827 C   0  0  0  0  0
    9.0658    8.7859    0.7555 C   0  0  0  0  0
    8.7442    7.5374    0.2190 C   0  0  0  0  0
    8.7276   11.1098    0.9278 O   0  0  0  0  0
    8.1615   12.2167    0.2158 C   0  0  0  0  0
    6.6788   11.9897   -0.0291 C   0  0  0  0  0
    6.4738   10.8568   -0.8811 O   0  0  0  0  0
    0.3373    2.9422    1.3582 H   0  0  0  0  0
    0.4441    1.2683    0.8085 H   0  0  0  0  0
    1.1499    2.5620   -0.1718 H   0  0  0  0  0
    2.1076    1.6344    2.6016 H   0  0  0  0  0
    2.7083    3.0647    1.7986 H   0  0  0  0  0
    2.9115   -0.3942    2.1342 H   0  0  0  0  0
    4.1799   -0.6639    0.9511 H   0  0  0  0  0
    1.6333   -2.3735    1.6453 H   0  0  0  0  0
    0.1455   -3.6261    0.1313 H   0  0  0  0  0
   -0.1189   -2.9211   -2.2317 H   0  0  0  0  0
    1.1310   -0.9538   -3.0800 H   0  0  0  0  0
    2.6370    0.2923   -1.5996 H   0  0  0  0  0
    3.2771    3.6371   -0.2066 H   0  0  0  0  0
    4.1332    2.9554   -2.4169 H   0  0  0  0  0
    5.7928    3.0556   -1.8376 H   0  0  0  0  0
    5.1222    5.1400   -3.0253 H   0  0  0  0  0
    3.7791    5.3662   -1.9337 H   0  0  0  0  0
    6.0111    5.9253    1.0629 H   0  0  0  0  0
    4.3253    5.9142    0.5902 H   0  0  0  0  0
    6.2134    3.4991    0.6735 H   0  0  0  0  0
    4.8660    3.8141    1.7434 H   0  0  0  0  0
    6.1204    8.4719   -1.7664 H   0  0  0  0  0
    9.8982    8.8837    1.4482 H   0  0  0  0  0
    9.3289    6.6636    0.4967 H   0  0  0  0  0
    8.3122   13.1142    0.8241 H   0  0  0  0  0
    8.7100   12.3457   -0.7257 H   0  0  0  0  0
    6.2386   12.8612   -0.5239 H   0  0  0  0  0
    6.1389   11.8206    0.9108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 28 29  1  0  0  0
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 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1602658

>  <PubChem CID>
17516658

>  <Formula>
C23H28N2O5S

>  <Molecular Weight>
444.546000

>  <IUPAC Name>
N-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpiperidine-4-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
CCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C23H28N2O5S/c1-2-24(17-18-6-4-3-5-7-18)23(26)19-10-12-25(13-11-19)31(27,28)20-8-9-21-22(16-20)30-15-14-29-21/h3-9,16,19H,2,10-15,17H2,1H3

>  <InChI Key>
AAJHOEQMTSTUJP-UHFFFAOYSA-N

