
 SCHEMBL2713794

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.0583   -1.6728    0.6519 C   0  0  0  0  0
    3.9639   -0.6466    0.5956 C   0  0  0  0  0
    2.6014   -0.9670    0.7384 C   0  0  0  0  0
    1.6347   -0.0092    0.6497 N   0  0  0  0  0
    2.0095    1.2700    0.4405 C   0  0  0  0  0
    3.3212    1.6670    0.2870 C   0  0  0  0  0
    4.3077    0.6929    0.3572 C   0  0  0  0  0
    2.0901   -2.3423    0.9540 C   0  0  0  0  0
    2.6554   -3.2962    0.1583 N   0  0  0  0  0
    2.2299   -4.5667    0.2422 C   0  0  0  0  0
    1.2577   -4.9352    1.0869 N   0  0  0  0  0
    0.7173   -3.9821    1.8744 C   0  0  0  0  0
    1.0969   -2.6612    1.8627 C   0  0  0  0  0
    0.3718   -1.5777    2.9836 Cl  0  0  0  0  0
    2.8524   -5.5436   -0.5391 N   0  0  0  0  0
    3.6040   -4.9997   -1.6790 C   0  0  0  0  0
    4.3683   -6.1102   -2.4196 C   0  0  0  0  0
    3.5139   -7.2539   -2.7537 N   0  0  0  0  0
    2.7310   -7.7750   -1.6287 C   0  0  0  0  0
    1.9663   -6.6742   -0.8717 C   0  0  0  0  0
    3.7069   -8.0742   -3.8550 C   0  0  0  0  0
    3.1514   -9.1642   -3.9787 O   0  0  0  0  0
    4.6224   -7.5630   -4.9396 C   0  0  0  0  0
    4.9164   -2.3571    1.4942 H   0  0  0  0  0
    6.0374   -1.2004    0.7917 H   0  0  0  0  0
    5.0969   -2.2366   -0.2844 H   0  0  0  0  0
    1.1966    1.9886    0.3963 H   0  0  0  0  0
    3.5703    2.7076    0.1144 H   0  0  0  0  0
    5.3484    0.9816    0.2286 H   0  0  0  0  0
   -0.0563   -4.3392    2.5483 H   0  0  0  0  0
    4.3465   -4.2628   -1.3505 H   0  0  0  0  0
    2.9160   -4.5084   -2.3798 H   0  0  0  0  0
    4.8314   -5.6861   -3.3133 H   0  0  0  0  0
    5.1760   -6.4970   -1.7859 H   0  0  0  0  0
    2.0218   -8.5358   -1.9711 H   0  0  0  0  0
    3.4400   -8.2691   -0.9531 H   0  0  0  0  0
    1.1374   -6.3191   -1.4989 H   0  0  0  0  0
    1.5415   -7.1322    0.0300 H   0  0  0  0  0
    4.2557   -6.6062   -5.3228 H   0  0  0  0  0
    4.6359   -8.2776   -5.7678 H   0  0  0  0  0
    5.6419   -7.4626   -4.5593 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  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 30  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
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 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 35  1  0  0  0
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 20 37  1  0  0  0
 20 38  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2713794

>  <PubChem CID>
67508806

>  <Formula>
C16H18ClN5O

>  <Molecular Weight>
331.804000

>  <IUPAC Name>
1-[4-[5-chloro-4-(3-methylpyridin-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H18ClN5O/c1-11-4-3-5-18-14(11)15-13(17)10-19-16(20-15)22-8-6-21(7-9-22)12(2)23/h3-5,10H,6-9H2,1-2H3

>  <InChI Key>
AUBAJHCPAARUOG-UHFFFAOYSA-N

