
 CHEMBL392730

 72 76  0  0  0  0  0  0  0  0999 V2000
   11.9069    1.9141    1.3938 C   0  0  0  0  0
   10.2660    1.5087    2.0398 S   0  0  0  0  0
   10.2984    1.7537    3.5172 O   0  0  0  0  0
    9.4161    2.9290    1.2734 C   0  0  0  0  0
    7.9579    2.9656    1.7304 C   0  0  0  0  0
    7.1637    4.0959    1.2330 N   0  0  0  0  0
    7.7172    5.4183    1.5226 C   0  0  0  0  0
    6.7227    6.6017    1.4952 C   0  0  0  0  0
    6.0560    6.7542    0.1094 C   0  0  0  0  0
    4.8919    5.8133   -0.2049 C   0  0  0  0  0
    5.1630    4.3050   -0.1761 C   0  0  0  0  0
    6.6531    3.9374   -0.0638 C   0  0  0  0  0
    7.3807    3.7253   -1.0299 O   0  0  0  0  0
    4.4427    3.7004    0.9511 N   0  0  0  0  0
    3.7712    2.5109    0.7949 C   0  0  0  0  0
    3.7108    1.9363   -0.2884 O   0  0  0  0  0
    3.1470    2.0359    1.9359 N   0  0  0  0  0
    2.4518    0.7497    1.8718 C   0  0  0  0  0
    0.9486    0.9355    2.0653 C   0  0  0  0  0
    0.6670    1.7080    3.3612 C   0  0  0  0  0
    1.4634    3.0195    3.4342 C   0  0  0  0  0
    2.9492    2.7750    3.1823 C   0  0  0  0  0
   -0.7502    1.9024    3.6101 N   0  0  0  0  0
   -1.6636    2.6670    2.8639 C   0  0  0  0  0
   -2.8979    2.6160    3.5091 C   0  0  0  0  0
   -2.7598    1.8268    4.6362 N   0  0  0  0  0
   -1.4413    1.3772    4.7275 C   0  0  0  0  0
   -0.9906    0.6740    5.6158 O   0  0  0  0  0
   -4.0177    3.2314    3.1185 N   0  0  0  0  0
   -3.8755    3.9531    1.9809 C   0  0  0  0  0
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   -1.5380    3.3997    1.7080 C   0  0  0  0  0
    5.7672    6.7614    2.6738 C   0  0  0  0  0
    5.6230    5.8279    3.7083 C   0  0  0  0  0
    4.7671    6.0597    4.7846 C   0  0  0  0  0
    4.0317    7.2310    4.8698 C   0  0  0  0  0
    4.1588    8.1832    3.8639 C   0  0  0  0  0
    5.0193    7.9528    2.7833 C   0  0  0  0  0
    4.6445    5.1360    5.7473 F   0  0  0  0  0
    6.2952    4.6711    3.6974 F   0  0  0  0  0
   11.8856    1.8931    0.3021 H   0  0  0  0  0
   12.6172    1.1686    1.7580 H   0  0  0  0  0
   12.2104    2.9037    1.7449 H   0  0  0  0  0
    9.4956    2.8308    0.1877 H   0  0  0  0  0
    9.9450    3.8370    1.5806 H   0  0  0  0  0
    7.9034    3.0023    2.8251 H   0  0  0  0  0
    7.4504    2.0423    1.4216 H   0  0  0  0  0
    8.4986    5.6106    0.7738 H   0  0  0  0  0
    8.2155    5.3875    2.4994 H   0  0  0  0  0
    7.3847    7.4786    1.5889 H   0  0  0  0  0
    5.6816    7.7808    0.0023 H   0  0  0  0  0
    6.8197    6.6547   -0.6739 H   0  0  0  0  0
    4.0381    6.0619    0.4393 H   0  0  0  0  0
    4.5529    6.0643   -1.2198 H   0  0  0  0  0
    4.7909    3.8617   -1.1063 H   0  0  0  0  0
    4.9337    3.7766    1.8322 H   0  0  0  0  0
    2.8631    0.1165    2.6671 H   0  0  0  0  0
    2.6411    0.2379    0.9235 H   0  0  0  0  0
    0.5394    1.4661    1.1992 H   0  0  0  0  0
    0.4557   -0.0438    2.0966 H   0  0  0  0  0
    1.0354    1.0776    4.1829 H   0  0  0  0  0
    1.0958    3.7357    2.6917 H   0  0  0  0  0
    1.3274    3.4887    4.4159 H   0  0  0  0  0
    3.4597    3.7391    3.1712 H   0  0  0  0  0
    3.3852    2.1792    3.9919 H   0  0  0  0  0
   -3.4942    1.6256    5.2910 H   0  0  0  0  0
   -4.7743    4.4650    1.6458 H   0  0  0  0  0
   -2.6512    4.6609    0.3491 H   0  0  0  0  0
   -0.6086    3.4735    1.1566 H   0  0  0  0  0
    3.3734    7.3943    5.7168 H   0  0  0  0  0
    3.5947    9.1118    3.9211 H   0  0  0  0  0
    5.1093    8.7311    2.0263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
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 31 32  2  0  0  0
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 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
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 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392730

>  <PubChem CID>
11180666

>  <Formula>
C27H32F2N6O4S

>  <Molecular Weight>
574.648000

>  <IUPAC Name>
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)CCN1CC(CCC(C1=O)NC(=O)N2CCC(CC2)N3C4=C(NC3=O)N=CC=C4)C5=C(C(=CC=C5)F)F

>  <Isomeric SMILES>
CS(=O)CCN1C[C@@H](CC[C@H](C1=O)NC(=O)N2CCC(CC2)N3C4=C(NC3=O)N=CC=C4)C5=C(C(=CC=C5)F)F

>  <InChI Std. ID>
InChI=1S/C27H32F2N6O4S/c1-40(39)15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38/h2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38)/t17-,21-,40?/m1/s1

>  <InChI Key>
DBCLRSQXKGHQDK-BKVHBMEDSA-N

