
 CHEMBL3696804

 51 53  0  0  0  0  0  0  0  0999 V2000
   12.5214    5.4251   -3.4225 C   0  0  0  0  0
   11.6513    4.3709   -2.8175 C   0  0  0  0  0
   11.2813    4.4157   -1.4813 C   0  0  0  0  0
   10.5163    3.4814   -0.8726 N   0  0  0  0  0
   10.0683    2.4350   -1.6132 C   0  0  0  0  0
   10.4209    2.3028   -2.9578 C   0  0  0  0  0
   11.2180    3.2758   -3.5612 C   0  0  0  0  0
    9.2204    1.4304   -0.9306 C   0  0  0  0  0
    8.2726    1.7350    0.0505 C   0  0  0  0  0
    7.5399    0.6917    0.6054 C   0  0  0  0  0
    7.7619   -0.6127    0.1745 C   0  0  0  0  0
    8.7277   -0.8767   -0.7951 C   0  0  0  0  0
    9.4251    0.1370   -1.3515 N   0  0  0  0  0
    8.9396   -2.2005   -1.2285 N   0  0  0  0  0
    9.2494   -3.1336   -0.1253 C   0  0  0  0  0
    9.2815   -4.5812   -0.6396 C   0  0  0  0  0
   10.1663   -4.7584   -1.7987 N   0  0  0  0  0
    9.9812   -3.7633   -2.8646 C   0  0  0  0  0
    9.9141   -2.3134   -2.3403 C   0  0  0  0  0
   10.7637   -5.9723   -2.1230 C   0  0  0  0  0
   11.2527   -6.2003   -3.2290 O   0  0  0  0  0
   10.8137   -7.0076   -1.0188 C   0  0  0  0  0
   11.5089   -8.2857   -1.4560 C   0  0  0  0  0
   11.5959   -9.4211   -0.0854 S   0  0  0  0  0
   12.5008   -8.8614    0.8998 O   0  0  0  0  0
   10.2397   -9.7862    0.2786 O   0  0  0  0  0
   12.3744  -10.8550   -0.7848 C   0  0  0  0  0
    7.8728    3.3303    0.5783 Cl  0  0  0  0  0
   12.5467    6.3259   -2.8000 H   0  0  0  0  0
   12.1408    5.7187   -4.4063 H   0  0  0  0  0
   13.5445    5.0519   -3.5311 H   0  0  0  0  0
   11.5948    5.2307   -0.8343 H   0  0  0  0  0
   10.0757    1.4496   -3.5344 H   0  0  0  0  0
   11.4930    3.1720   -4.6076 H   0  0  0  0  0
    6.7812    0.8858    1.3589 H   0  0  0  0  0
    7.1511   -1.4092    0.5851 H   0  0  0  0  0
    8.5037   -3.0929    0.6752 H   0  0  0  0  0
   10.2243   -2.8792    0.3116 H   0  0  0  0  0
    9.5749   -5.2338    0.1857 H   0  0  0  0  0
    8.2786   -4.8895   -0.9615 H   0  0  0  0  0
   10.7870   -3.8470   -3.6023 H   0  0  0  0  0
    9.0431   -4.0186   -3.3734 H   0  0  0  0  0
   10.9131   -2.0139   -1.9953 H   0  0  0  0  0
    9.6272   -1.6646   -3.1773 H   0  0  0  0  0
    9.7893   -7.2461   -0.7117 H   0  0  0  0  0
   11.3465   -6.5725   -0.1654 H   0  0  0  0  0
   12.5327   -8.0930   -1.7913 H   0  0  0  0  0
   10.9561   -8.7796   -2.2614 H   0  0  0  0  0
   11.7448  -11.2408   -1.5881 H   0  0  0  0  0
   12.4753  -11.6035    0.0040 H   0  0  0  0  0
   13.3591  -10.5736   -1.1614 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3696804

>  <PubChem CID>
68039818

>  <Formula>
C19H23ClN4O3S

>  <Molecular Weight>
422.928000

>  <IUPAC Name>
1-[4-[5-chloro-6-(5-methylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl]-3-methylsulfonylpropan-1-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN=C(C=C1)C2=C(C=CC(=N2)N3CCN(CC3)C(=O)CCS(=O)(=O)C)Cl

>  <Isomeric SMILES>
CC1=CN=C(C=C1)C2=C(C=CC(=N2)N3CCN(CC3)C(=O)CCS(=O)(=O)C)Cl

>  <InChI Std. ID>
InChI=1S/C19H23ClN4O3S/c1-14-3-5-16(21-13-14)19-15(20)4-6-17(22-19)23-8-10-24(11-9-23)18(25)7-12-28(2,26)27/h3-6,13H,7-12H2,1-2H3

>  <InChI Key>
AJKBDTUEJZYFPG-UHFFFAOYSA-N

