
 CHEMBL3696783

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.2119    4.8334   -2.3388 C   0  0  0  0  0
    4.6796    5.3728   -1.0166 C   0  0  0  0  0
    3.9832    5.2055    0.1965 C   0  0  0  0  0
    4.4416    5.7610    1.3495 N   0  0  0  0  0
    5.6220    6.4206    1.3351 C   0  0  0  0  0
    6.3751    6.6158    0.1964 C   0  0  0  0  0
    5.8784    6.1097   -0.9999 C   0  0  0  0  0
    7.6205    7.3104    0.2502 C   0  0  0  0  0
    8.6373    7.8690    0.2855 N   0  0  0  0  0
    2.7337    4.4237    0.3656 C   0  0  0  0  0
    1.6623    4.5679   -0.5401 C   0  0  0  0  0
    0.5153    3.7715   -0.4510 C   0  0  0  0  0
    0.3568    2.8929    0.5551 N   0  0  0  0  0
    1.3515    2.7909    1.4643 C   0  0  0  0  0
    2.5457    3.4979    1.4060 C   0  0  0  0  0
    3.7336    3.1150    2.6021 Cl  0  0  0  0  0
   -0.4625    3.8642   -1.4715 N   0  0  0  0  0
   -1.2215    5.1193   -1.3403 C   0  0  0  0  0
   -2.1955    5.2360   -2.5057 C   0  0  0  0  0
   -3.1439    4.0431   -2.5691 C   0  0  0  0  0
   -2.3184    2.7527   -2.6615 C   0  0  0  0  0
   -1.2972    2.6508   -1.5271 C   0  0  0  0  0
   -4.0710    3.9385   -1.4233 N   0  0  0  0  0
   -5.2273    5.0878   -1.0589 S   0  0  0  0  0
   -5.8962    4.5774    0.1161 O   0  0  0  0  0
   -4.6024    6.3902   -1.0570 O   0  0  0  0  0
   -6.3528    4.9715   -2.4304 C   0  0  0  0  0
    5.0413    4.7485   -3.0487 H   0  0  0  0  0
    3.4801    5.5180   -2.7769 H   0  0  0  0  0
    3.7793    3.8329   -2.2471 H   0  0  0  0  0
    5.9459    6.7872    2.3051 H   0  0  0  0  0
    6.4388    6.2587   -1.9224 H   0  0  0  0  0
    1.7255    5.2787   -1.3577 H   0  0  0  0  0
    1.1556    2.0833    2.2669 H   0  0  0  0  0
   -0.5518    5.9874   -1.3762 H   0  0  0  0  0
   -1.7594    5.1535   -0.3841 H   0  0  0  0  0
   -2.7299    6.1862   -2.4585 H   0  0  0  0  0
   -1.6212    5.2706   -3.4422 H   0  0  0  0  0
   -3.7506    4.1166   -3.4787 H   0  0  0  0  0
   -2.9718    1.8721   -2.6449 H   0  0  0  0  0
   -1.7858    2.7365   -3.6222 H   0  0  0  0  0
   -1.8243    2.4818   -0.5795 H   0  0  0  0  0
   -0.6650    1.7732   -1.7156 H   0  0  0  0  0
   -3.7312    3.4871   -0.5710 H   0  0  0  0  0
   -5.8429    5.3141   -3.3310 H   0  0  0  0  0
   -7.2045    5.6213   -2.2156 H   0  0  0  0  0
   -6.6845    3.9365   -2.5308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3696783

>  <PubChem CID>
89736074

>  <Formula>
C18H20ClN5O2S

>  <Molecular Weight>
405.901000

>  <IUPAC Name>
N-[1-[5-chloro-4-(5-cyano-3-methylpyridin-2-yl)pyridin-2-yl]piperidin-4-yl]methanesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=CC(=C1)C#N)C2=CC(=NC=C2Cl)N3CCC(CC3)NS(=O)(=O)C

>  <Isomeric SMILES>
CC1=C(N=CC(=C1)C#N)C2=CC(=NC=C2Cl)N3CCC(CC3)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C18H20ClN5O2S/c1-12-7-13(9-20)10-22-18(12)15-8-17(21-11-16(15)19)24-5-3-14(4-6-24)23-27(2,25)26/h7-8,10-11,14,23H,3-6H2,1-2H3

>  <InChI Key>
CAEFZYVUNVRPNJ-UHFFFAOYSA-N

