
 CHEMBL3696810

 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.4905   -2.0598    2.5935 C   0  0  0  0  0
   -0.6676   -2.8557    3.5645 C   0  0  0  0  0
   -1.1479   -2.9609    4.8834 C   0  0  0  0  0
   -0.4595   -3.7189    5.8144 C   0  0  0  0  0
    0.7010   -4.3458    5.4237 C   0  0  0  0  0
    1.2163   -4.2446    4.1775 N   0  0  0  0  0
    0.5489   -3.4902    3.2538 C   0  0  0  0  0
    1.2234   -3.5034    1.9372 C   0  0  0  0  0
    1.5967   -4.7611    1.3952 C   0  0  0  0  0
    2.3528   -4.8804    0.2254 C   0  0  0  0  0
    2.6576   -3.7627   -0.4658 N   0  0  0  0  0
    2.2971   -2.5572    0.0344 C   0  0  0  0  0
    1.6247   -2.3707    1.2308 C   0  0  0  0  0
    1.4291   -0.7542    1.7958 Cl  0  0  0  0  0
    2.8142   -6.1155   -0.2741 N   0  0  0  0  0
    2.7785   -7.2756    0.6253 C   0  0  0  0  0
    3.1334   -8.5559   -0.1233 C   0  0  0  0  0
    4.4725   -8.4580   -0.8456 C   0  0  0  0  0
    4.4512   -7.2487   -1.7766 C   0  0  0  0  0
    4.0467   -5.9559   -1.0727 C   0  0  0  0  0
    5.6394   -8.3585    0.0909 N   0  0  0  0  0
    6.0617   -9.7876    0.9107 S   0  0  0  0  0
    5.0704   -9.9394    1.9498 O   0  0  0  0  0
    6.2903  -10.8073   -0.0847 O   0  0  0  0  0
    7.6098   -9.3136    1.6560 C   0  0  0  0  0
    8.2485  -10.3810    2.5539 C   0  0  0  0  0
    7.3573  -10.8258    3.7171 C   0  0  0  0  0
    8.7508  -11.5961    1.7719 C   0  0  0  0  0
    9.4074   -9.7492    3.1376 O   0  0  0  0  0
   -0.9237   -3.8491    7.0626 F   0  0  0  0  0
   -1.3036   -2.3489    1.5562 H   0  0  0  0  0
   -1.2934   -0.9904    2.7181 H   0  0  0  0  0
   -2.5587   -2.2251    2.7754 H   0  0  0  0  0
   -2.0674   -2.4679    5.1866 H   0  0  0  0  0
    1.2604   -4.9639    6.1173 H   0  0  0  0  0
    1.3171   -5.6421    1.9640 H   0  0  0  0  0
    2.6096   -1.7121   -0.5734 H   0  0  0  0  0
    1.7709   -7.4289    1.0268 H   0  0  0  0  0
    3.4606   -7.1239    1.4713 H   0  0  0  0  0
    3.1058   -9.4047    0.5654 H   0  0  0  0  0
    2.3507   -8.7506   -0.8691 H   0  0  0  0  0
    4.6155   -9.3487   -1.4694 H   0  0  0  0  0
    5.4298   -7.1135   -2.2530 H   0  0  0  0  0
    3.7323   -7.4433   -2.5838 H   0  0  0  0  0
    4.8662   -5.6195   -0.4236 H   0  0  0  0  0
    3.9184   -5.2036   -1.8612 H   0  0  0  0  0
    5.5385   -7.5856    0.7516 H   0  0  0  0  0
    7.4147   -8.4070    2.2419 H   0  0  0  0  0
    8.2941   -9.0345    0.8467 H   0  0  0  0  0
    6.9582   -9.9597    4.2568 H   0  0  0  0  0
    7.9305  -11.4066    4.4495 H   0  0  0  0  0
    6.5232  -11.4505    3.3852 H   0  0  0  0  0
    9.4050  -11.2869    0.9492 H   0  0  0  0  0
    7.9319  -12.1947    1.3642 H   0  0  0  0  0
    9.3537  -12.2491    2.4142 H   0  0  0  0  0
    9.8451  -10.3958    3.7202 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  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 37  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 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3696810

>  <PubChem CID>
89736080

>  <Formula>
C20H26ClFN4O3S

>  <Molecular Weight>
456.961000

>  <IUPAC Name>
N-[1-[5-chloro-4-(5-fluoro-3-methylpyridin-2-yl)pyridin-2-yl]piperidin-4-yl]-2-hydroxy-2-methylpropane-1-sulfonamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CN=C1C2=CC(=NC=C2Cl)N3CCC(CC3)NS(=O)(=O)CC(C)(C)O)F

>  <Isomeric SMILES>
CC1=CC(=CN=C1C2=CC(=NC=C2Cl)N3CCC(CC3)NS(=O)(=O)CC(C)(C)O)F

>  <InChI Std. ID>
InChI=1S/C20H26ClFN4O3S/c1-13-8-14(22)10-24-19(13)16-9-18(23-11-17(16)21)26-6-4-15(5-7-26)25-30(28,29)12-20(2,3)27/h8-11,15,25,27H,4-7,12H2,1-3H3

>  <InChI Key>
AWJHRWCVUAAGRU-UHFFFAOYSA-N

