
 CHEMBL3692739

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8717   -3.5164    2.7795 C   0  0  0  0  0
   -0.5988   -3.4192    3.0744 C   0  0  0  0  0
   -1.5960   -3.8531    2.1804 C   0  0  0  0  0
   -2.9182   -3.7710    2.5030 N   0  0  0  0  0
   -3.2631   -3.2378    3.6938 C   0  0  0  0  0
   -2.3501   -2.7862    4.6225 C   0  0  0  0  0
   -1.0019   -2.8883    4.3101 C   0  0  0  0  0
   -1.3192   -4.4422    0.8457 C   0  0  0  0  0
   -0.2827   -5.3288    0.8093 N   0  0  0  0  0
    0.0524   -5.9151   -0.3504 C   0  0  0  0  0
   -0.6129   -5.6754   -1.4863 N   0  0  0  0  0
   -1.6444   -4.8073   -1.4329 C   0  0  0  0  0
   -2.0420   -4.1429   -0.2960 C   0  0  0  0  0
   -3.3109   -2.9886   -0.4189 Cl  0  0  0  0  0
    1.1811   -6.7328   -0.3770 N   0  0  0  0  0
    1.4232   -7.4454    0.8831 C   0  0  0  0  0
    2.6492   -8.3555    0.7730 C   0  0  0  0  0
    3.5930   -7.9235   -0.3465 C   0  0  0  0  0
    2.8493   -7.9958   -1.6858 C   0  0  0  0  0
    1.4052   -7.4781   -1.6139 C   0  0  0  0  0
    4.0836   -6.5213   -0.1667 N   0  0  0  0  0
    5.1056   -6.2261    1.1409 S   0  0  0  0  0
    4.2578   -6.0073    2.2921 O   0  0  0  0  0
    6.1450   -7.2313    1.1401 O   0  0  0  0  0
    5.8156   -4.6683    0.6626 C   0  0  0  0  0
    1.2060   -4.5561    2.8415 H   0  0  0  0  0
    1.4607   -2.9422    3.5035 H   0  0  0  0  0
    1.1004   -3.1068    1.7908 H   0  0  0  0  0
   -4.3310   -3.1826    3.8838 H   0  0  0  0  0
   -2.6777   -2.3684    5.5676 H   0  0  0  0  0
   -0.2627   -2.5489    5.0327 H   0  0  0  0  0
   -2.1481   -4.6473   -2.3822 H   0  0  0  0  0
    0.5510   -8.0466    1.1711 H   0  0  0  0  0
    1.6089   -6.7262    1.6897 H   0  0  0  0  0
    3.1618   -8.4057    1.7399 H   0  0  0  0  0
    2.3094   -9.3794    0.5667 H   0  0  0  0  0
    4.4606   -8.5910   -0.3994 H   0  0  0  0  0
    3.4032   -7.4427   -2.4554 H   0  0  0  0  0
    2.8186   -9.0379   -2.0300 H   0  0  0  0  0
    1.2451   -6.8548   -2.5030 H   0  0  0  0  0
    0.7028   -8.3190   -1.6761 H   0  0  0  0  0
    3.2691   -5.8918   -0.1339 H   0  0  0  0  0
    6.3864   -4.8030   -0.2578 H   0  0  0  0  0
    6.4749   -4.3370    1.4675 H   0  0  0  0  0
    5.0110   -3.9430    0.5240 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3692739

>  <PubChem CID>
89735961

>  <Formula>
C16H20ClN5O2S

>  <Molecular Weight>
381.879000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H20ClN5O2S/c1-11-4-3-7-18-14(11)15-13(17)10-19-16(20-15)22-8-5-12(6-9-22)21-25(2,23)24/h3-4,7,10,12,21H,5-6,8-9H2,1-2H3

>  <InChI Key>
AAWNCMBIFXAJHK-UHFFFAOYSA-N

