
 CHEMBL488389

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.4250    4.6022   -2.4961 C   0  0  0  0  0
    3.3208    3.6990   -2.1984 N   0  0  0  0  0
    3.7334    2.3660   -1.9899 C   0  0  0  0  0
    2.8985    1.4423   -1.3293 C   0  0  0  0  0
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    4.6792   -0.1915   -1.5305 C   0  0  0  0  0
    5.3796    0.7347   -2.2704 C   0  0  0  0  0
    4.9428    1.9914   -2.4872 N   0  0  0  0  0
    1.5516    1.8423   -0.8362 C   0  0  0  0  0
    1.5142    2.8595   -0.1392 O   0  0  0  0  0
    0.3797    1.1047   -1.1715 N   0  0  0  0  0
    0.4296   -0.1884   -1.8766 C   0  0  0  0  0
    0.3488   -1.4028   -0.9334 C   0  0  0  0  0
    0.2226   -2.7150   -1.6684 C   0  0  0  0  0
   -1.0029   -3.4002   -1.6769 C   0  0  0  0  0
   -1.1176   -4.6296   -2.3261 C   0  0  0  0  0
   -0.0111   -5.1759   -2.9722 C   0  0  0  0  0
    1.2087   -4.5020   -2.9757 C   0  0  0  0  0
    1.3263   -3.2748   -2.3266 C   0  0  0  0  0
   -0.1498   -6.6957   -3.7667 Cl  0  0  0  0  0
   -0.9324    1.6690   -0.7028 C   0  0  0  0  0
   -1.2905    3.0186   -1.3704 C   0  0  0  0  0
   -1.8973    2.8719   -2.7661 C   0  0  0  0  0
   -3.1158    1.9487   -2.8130 C   0  0  0  0  0
   -2.8475    0.6115   -2.1208 C   0  0  0  0  0
   -2.1969    0.7768   -0.7460 C   0  0  0  0  0
   -3.4516    1.7049   -4.1881 O   0  0  0  0  0
   -4.8727    1.6225   -4.2025 C   0  0  0  0  0
   -5.2864    2.5971   -3.1321 C   0  0  0  0  0
   -4.2411    2.5550   -2.1564 O   0  0  0  0  0
    4.0519    5.6304   -2.5303 H   0  0  0  0  0
    4.8748    4.3849   -3.4713 H   0  0  0  0  0
    5.2000    4.5638   -1.7200 H   0  0  0  0  0
    2.8078    4.0016   -1.3640 H   0  0  0  0  0
    2.9161   -0.4968   -0.3779 H   0  0  0  0  0
    5.0885   -1.1770   -1.3400 H   0  0  0  0  0
    6.3477    0.4980   -2.7028 H   0  0  0  0  0
    1.3468   -0.2489   -2.4692 H   0  0  0  0  0
   -0.3535   -0.2062   -2.6305 H   0  0  0  0  0
   -0.4747   -1.3158   -0.2246 H   0  0  0  0  0
    1.2177   -1.4674   -0.2774 H   0  0  0  0  0
   -1.8726   -2.9883   -1.1684 H   0  0  0  0  0
   -2.0675   -5.1572   -2.3199 H   0  0  0  0  0
    2.0714   -4.9301   -3.4787 H   0  0  0  0  0
    2.2907   -2.7599   -2.3306 H   0  0  0  0  0
   -0.7559    1.8850    0.3605 H   0  0  0  0  0
   -0.4244    3.6848   -1.4306 H   0  0  0  0  0
   -2.0215    3.5328   -0.7306 H   0  0  0  0  0
   -2.1914    3.8693   -3.1192 H   0  0  0  0  0
   -1.1294    2.5140   -3.4622 H   0  0  0  0  0
   -3.7936    0.0717   -1.9793 H   0  0  0  0  0
   -2.2644   -0.0329   -2.7797 H   0  0  0  0  0
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   -2.0373   -0.2010   -0.2972 H   0  0  0  0  0
   -5.2661    1.8731   -5.1912 H   0  0  0  0  0
   -5.1635    0.5952   -3.9575 H   0  0  0  0  0
   -5.3397    3.6176   -3.5226 H   0  0  0  0  0
   -6.2474    2.3394   -2.6783 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 21 26  1  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488389

>  <PubChem CID>
44589784

>  <Formula>
C23H28ClN3O3

>  <Molecular Weight>
429.945000

>  <IUPAC Name>
N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(methylamino)pyridine-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=C(C=CC=N1)C(=O)N(CCC2=CC=C(C=C2)Cl)C3CCC4(CC3)OCCO4

>  <Isomeric SMILES>
CNC1=C(C=CC=N1)C(=O)N(CCC2=CC=C(C=C2)Cl)C3CCC4(CC3)OCCO4

>  <InChI Std. ID>
InChI=1S/C23H28ClN3O3/c1-25-21-20(3-2-13-26-21)22(28)27(14-10-17-4-6-18(24)7-5-17)19-8-11-23(12-9-19)29-15-16-30-23/h2-7,13,19H,8-12,14-16H2,1H3,(H,25,26)

>  <InChI Key>
DNHIEYRNACWBKM-UHFFFAOYSA-N

