
 CHEMBL3288129

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.7456   -1.3944   -0.1486 C   0  0  0  0  0
    4.6482   -0.3629   -0.3625 C   0  0  0  0  0
    4.4158    0.5435    0.8434 C   0  0  0  0  0
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    6.5117    0.9025    1.9307 O   0  0  0  0  0
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    6.4505    3.7444    1.4184 C   0  0  0  0  0
    6.5751    5.0163    0.9550 N   0  0  0  0  0
    6.0437    5.3796   -0.2360 C   0  0  0  0  0
    5.3359    4.4540   -1.0002 C   0  0  0  0  0
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    4.7607    4.7984   -2.2669 C   0  0  0  0  0
    4.2948    5.0097   -3.3056 N   0  0  0  0  0
    6.2751    6.7105   -0.6965 N   0  0  0  0  0
    7.4867    6.6869   -1.5426 C   0  0  0  0  0
    7.9170    8.1007   -1.9475 C   0  0  0  0  0
    8.0068    9.0673   -0.7619 C   0  0  0  0  0
    6.6960    9.0408    0.0225 C   0  0  0  0  0
    6.3453    7.6221    0.4656 C   0  0  0  0  0
    9.1798    8.7147    0.1445 C   0  0  0  0  0
    9.4782    7.5650    0.4269 O   0  0  0  0  0
    9.9405    9.7902    0.6160 N   0  0  0  0  0
   11.1019    9.6454    1.8096 S   0  0  0  0  0
   11.8066   10.9119    1.7554 O   0  0  0  0  0
   10.4241    9.2256    3.0159 O   0  0  0  0  0
   12.1811    8.3398    1.1901 C   0  0  0  0  0
   13.3860    8.1868    2.0816 C   0  0  0  0  0
   13.3351    7.3431    3.2028 C   0  0  0  0  0
   14.4729    7.1369    3.9854 C   0  0  0  0  0
   15.6643    7.7776    3.6549 C   0  0  0  0  0
   15.7238    8.6334    2.5570 C   0  0  0  0  0
   14.5868    8.8405    1.7734 C   0  0  0  0  0
   17.0746    7.5029    4.6012 Cl  0  0  0  0  0
    7.1138    3.5006    2.7430 C   0  0  0  0  0
    5.8055   -2.0608   -1.0151 H   0  0  0  0  0
    5.5483   -2.0046    0.7378 H   0  0  0  0  0
    6.7239   -0.9180   -0.0332 H   0  0  0  0  0
    3.7122   -0.8890   -0.5842 H   0  0  0  0  0
    4.8962    0.2284   -1.2494 H   0  0  0  0  0
    4.1460   -0.0550    1.7229 H   0  0  0  0  0
    3.5594    1.2035    0.6655 H   0  0  0  0  0
    4.6301    2.4326   -1.1182 H   0  0  0  0  0
    7.2867    6.1297   -2.4669 H   0  0  0  0  0
    8.3120    6.1634   -1.0460 H   0  0  0  0  0
    8.8801    8.0488   -2.4696 H   0  0  0  0  0
    7.1878    8.4973   -2.6663 H   0  0  0  0  0
    8.1703   10.0788   -1.1542 H   0  0  0  0  0
    6.7629    9.6897    0.9036 H   0  0  0  0  0
    5.8889    9.4347   -0.6085 H   0  0  0  0  0
    7.0792    7.3014    1.2145 H   0  0  0  0  0
    5.3658    7.6485    0.9606 H   0  0  0  0  0
    9.7513   10.7533    0.3550 H   0  0  0  0  0
   12.4750    8.6001    0.1690 H   0  0  0  0  0
   11.6364    7.3945    1.1764 H   0  0  0  0  0
   12.4114    6.8293    3.4682 H   0  0  0  0  0
   14.4239    6.4713    4.8431 H   0  0  0  0  0
   16.6525    9.1362    2.3015 H   0  0  0  0  0
   14.6502    9.5072    0.9156 H   0  0  0  0  0
    6.3922    3.1239    3.4739 H   0  0  0  0  0
    7.5269    4.4340    3.1428 H   0  0  0  0  0
    7.9475    2.8003    2.6383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
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  9 14  1  0  0  0
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 14 19  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288129

>  <PubChem CID>
44608149

>  <Formula>
C24H27ClN4O4S

>  <Molecular Weight>
503.014000

>  <IUPAC Name>
1-(5-butanoyl-3-cyano-6-methylpyridin-2-yl)-N-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=C(C=C3)Cl)C

>  <Isomeric SMILES>
CCCC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=C(C=C3)Cl)C

>  <InChI Std. ID>
InChI=1S/C24H27ClN4O4S/c1-3-4-22(30)21-13-19(14-26)23(27-16(21)2)29-11-9-18(10-12-29)24(31)28-34(32,33)15-17-5-7-20(25)8-6-17/h5-8,13,18H,3-4,9-12,15H2,1-2H3,(H,28,31)

>  <InChI Key>
AIEZQZWTYKTYFP-UHFFFAOYSA-N

