
 SCHEMBL2714478

 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.1738   -4.1358   -0.6583 C   0  0  0  0  0
   -2.5549   -3.7235    0.6444 C   0  0  0  0  0
   -1.1780   -3.5915    0.8772 C   0  0  0  0  0
   -0.6998   -3.2566    2.1109 N   0  0  0  0  0
   -1.5700   -3.0321    3.1144 C   0  0  0  0  0
   -2.9351   -3.1063    2.9637 C   0  0  0  0  0
   -3.4300   -3.4440    1.7076 C   0  0  0  0  0
   -0.0844   -3.8996   -0.0723 C   0  0  0  0  0
    0.9630   -4.7333    0.3894 C   0  0  0  0  0
    2.0824   -5.0373   -0.3871 C   0  0  0  0  0
    2.1682   -4.5681   -1.6462 N   0  0  0  0  0
    1.1834   -3.7489   -2.0908 C   0  0  0  0  0
    0.0717   -3.3635   -1.3499 C   0  0  0  0  0
   -0.9607   -2.1629   -2.0312 Cl  0  0  0  0  0
    3.1591   -5.7346    0.1663 N   0  0  0  0  0
    2.8556   -6.9980    0.8840 C   0  0  0  0  0
    2.7846   -8.1822   -0.1040 C   0  0  0  0  0
    4.0353   -8.2661   -0.8741 N   0  0  0  0  0
    4.3035   -7.0318   -1.6353 C   0  0  0  0  0
    4.3708   -5.8200   -0.6814 C   0  0  0  0  0
    5.0126   -9.1382   -0.4069 C   0  0  0  0  0
    4.7662   -9.9559    0.4834 O   0  0  0  0  0
    6.4071   -9.0707   -1.0381 C   0  0  0  0  0
    7.4202   -9.8454   -0.1883 C   0  0  0  0  0
    6.3945   -9.6256   -2.4594 C   0  0  0  0  0
   -4.0688   -4.7445   -0.4826 H   0  0  0  0  0
   -2.5002   -4.7459   -1.2643 H   0  0  0  0  0
   -3.4834   -3.2520   -1.2263 H   0  0  0  0  0
   -1.1191   -2.7907    4.0723 H   0  0  0  0  0
   -3.5989   -2.9165    3.7997 H   0  0  0  0  0
   -4.5068   -3.5098    1.5700 H   0  0  0  0  0
    0.9249   -5.0755    1.4209 H   0  0  0  0  0
    1.3427   -3.3684   -3.0971 H   0  0  0  0  0
    1.9360   -6.9478    1.4740 H   0  0  0  0  0
    3.6681   -7.1740    1.6012 H   0  0  0  0  0
    2.5923   -9.1104    0.4434 H   0  0  0  0  0
    1.9641   -8.0414   -0.8163 H   0  0  0  0  0
    5.2292   -7.0996   -2.2073 H   0  0  0  0  0
    3.4853   -6.9150   -2.3550 H   0  0  0  0  0
    5.2328   -5.9462   -0.0133 H   0  0  0  0  0
    4.5605   -4.8934   -1.2373 H   0  0  0  0  0
    6.7357   -8.0268   -1.0406 H   0  0  0  0  0
    7.1962  -10.9180   -0.1740 H   0  0  0  0  0
    7.4119   -9.4915    0.8486 H   0  0  0  0  0
    8.4341   -9.7154   -0.5800 H   0  0  0  0  0
    6.1476  -10.6928   -2.4635 H   0  0  0  0  0
    7.3779   -9.5035   -2.9269 H   0  0  0  0  0
    5.6588   -9.1238   -3.0934 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  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
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 18 19  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
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 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2714478

>  <PubChem CID>
67509172

>  <Formula>
C19H23ClN4O

>  <Molecular Weight>
358.870000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CCN(CC3)C(=O)C(C)C

>  <Isomeric SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CCN(CC3)C(=O)C(C)C

>  <InChI Std. ID>
InChI=1S/C19H23ClN4O/c1-13(2)19(25)24-9-7-23(8-10-24)17-11-15(16(20)12-22-17)18-14(3)5-4-6-21-18/h4-6,11-13H,7-10H2,1-3H3

>  <InChI Key>
BXHFCZLCYKOSOW-UHFFFAOYSA-N

