
 CHEMBL3696776

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0617   -1.1782    0.5032 C   0  0  0  0  0
    2.4959   -0.7735    0.3910 C   0  0  0  0  0
    2.8579    0.5096   -0.0088 C   0  0  0  0  0
    4.2115    0.8662   -0.1564 C   0  0  0  0  0
    5.1890   -0.0967    0.1548 C   0  0  0  0  0
    4.8333   -1.3198    0.6281 N   0  0  0  0  0
    3.5232   -1.6379    0.7157 C   0  0  0  0  0
    6.6565    0.0721   -0.0141 C   0  0  0  0  0
    7.3039    1.2629    0.3750 C   0  0  0  0  0
    8.6734    1.4618    0.1612 C   0  0  0  0  0
    9.4507    0.4810   -0.3296 N   0  0  0  0  0
    8.8477   -0.6810   -0.6655 C   0  0  0  0  0
    7.4831   -0.9246   -0.5618 C   0  0  0  0  0
    6.9209   -2.4337   -1.1948 Cl  0  0  0  0  0
    9.2211    2.7501    0.3979 N   0  0  0  0  0
    8.8204    3.6481   -0.7040 C   0  0  0  0  0
    9.3756    5.0517   -0.4610 C   0  0  0  0  0
   10.9025    5.0539   -0.2825 C   0  0  0  0  0
   11.2381    4.0871    0.8698 C   0  0  0  0  0
   10.6757    2.6818    0.6257 C   0  0  0  0  0
   11.6965    4.6791   -1.5478 C   0  0  0  0  0
   11.5008    5.8446   -2.8922 S   0  0  0  0  0
   10.2019    5.6830   -3.5004 O   0  0  0  0  0
   12.0246    7.1316   -2.5065 O   0  0  0  0  0
   12.5843    5.2381   -4.0196 N   0  0  0  0  0
    4.5108    2.2645   -0.6163 C   0  0  0  0  0
    0.9547   -2.2680    0.4804 H   0  0  0  0  0
    0.4841   -0.7801   -0.3382 H   0  0  0  0  0
    0.6340   -0.8040    1.4379 H   0  0  0  0  0
    2.0782    1.2358   -0.2327 H   0  0  0  0  0
    3.3271   -2.6516    1.0547 H   0  0  0  0  0
    6.7490    2.0648    0.8506 H   0  0  0  0  0
    9.5209   -1.4361   -1.0634 H   0  0  0  0  0
    7.7277    3.7273   -0.7633 H   0  0  0  0  0
    9.1721    3.2639   -1.6706 H   0  0  0  0  0
    9.0662    5.7229   -1.2667 H   0  0  0  0  0
    8.9184    5.4547    0.4531 H   0  0  0  0  0
   11.2048    6.0648    0.0203 H   0  0  0  0  0
   12.3230    4.0310    1.0168 H   0  0  0  0  0
   10.8142    4.4847    1.8014 H   0  0  0  0  0
   11.2017    2.2282   -0.2237 H   0  0  0  0  0
   10.8831    2.0687    1.5119 H   0  0  0  0  0
   11.4168    3.6992   -1.9427 H   0  0  0  0  0
   12.7674    4.6675   -1.3133 H   0  0  0  0  0
   13.3139    5.9264   -4.2147 H   0  0  0  0  0
   12.0837    4.9318   -4.8564 H   0  0  0  0  0
    5.3224    2.2823   -1.3486 H   0  0  0  0  0
    4.7632    2.8963    0.2415 H   0  0  0  0  0
    3.6403    2.7160   -1.1052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  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 33  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 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3696776

>  <PubChem CID>
89736149

>  <Formula>
C18H23ClN4O2S

>  <Molecular Weight>
394.918000

>  <IUPAC Name>
[1-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperidin-4-yl]methanesulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H23ClN4O2S/c1-12-7-13(2)18(22-9-12)15-8-17(21-10-16(15)19)23-5-3-14(4-6-23)11-26(20,24)25/h7-10,14H,3-6,11H2,1-2H3,(H2,20,24,25)

>  <InChI Key>
BOXLEZKOEYHBKG-UHFFFAOYSA-N

