
 CHEMBL1771093

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4482   -1.9508   -2.0045 C   0  0  0  0  0
    3.7540   -0.9289   -0.9510 C   0  0  0  0  0
    4.1496    0.3478   -1.3115 C   0  0  0  0  0
    4.4370    1.2575   -0.3034 C   0  0  0  0  0
    4.2896    0.9063    0.9860 N   0  0  0  0  0
    3.8879   -0.3516    1.2440 C   0  0  0  0  0
    3.6213   -1.3012    0.3334 N   0  0  0  0  0
    3.7264   -0.7088    2.6293 C   0  0  0  0  0
    3.5961   -0.9946    3.7500 N   0  0  0  0  0
    4.8360    2.5740   -0.6250 N   0  0  0  0  0
    5.9870    2.6452   -1.5409 C   0  0  0  0  0
    6.2369    4.0962   -1.9589 C   0  0  0  0  0
    6.4574    5.0273   -0.7506 C   0  0  0  0  0
    5.2041    4.8938    0.1383 C   0  0  0  0  0
    4.9355    3.4472    0.5605 C   0  0  0  0  0
    7.7963    4.7562    0.0117 C   0  0  0  0  0
    9.0482    4.8371   -0.8836 C   0  0  0  0  0
    9.3390    6.2614   -1.3600 C   0  0  0  0  0
    9.4370    7.1666   -0.2157 N   0  0  0  0  0
    8.3368    7.1477    0.7496 C   0  0  0  0  0
    8.0381    5.7140    1.1952 C   0  0  0  0  0
    9.8821    8.4524   -0.5382 C   0  0  0  0  0
    9.7206    9.4422    0.3609 N   0  0  0  0  0
   10.1952   10.6695    0.0495 C   0  0  0  0  0
   10.8222   10.9620   -1.1328 C   0  0  0  0  0
   10.9412    9.9051   -1.9964 C   0  0  0  0  0
   10.4871    8.6608   -1.7239 N   0  0  0  0  0
   11.4077   12.5229   -1.5027 Cl  0  0  0  0  0
    3.1634   -2.9056   -1.5505 H   0  0  0  0  0
    4.3292   -2.1223   -2.6311 H   0  0  0  0  0
    2.6196   -1.6108   -2.6332 H   0  0  0  0  0
    4.2048    0.6252   -2.3564 H   0  0  0  0  0
    5.8057    2.0775   -2.4599 H   0  0  0  0  0
    6.8800    2.2192   -1.0676 H   0  0  0  0  0
    7.0720    4.1462   -2.6635 H   0  0  0  0  0
    5.3607    4.4538   -2.5177 H   0  0  0  0  0
    6.4760    6.0551   -1.1324 H   0  0  0  0  0
    5.2676    5.5350    1.0221 H   0  0  0  0  0
    4.3360    5.2577   -0.4288 H   0  0  0  0  0
    5.7269    3.1008    1.2368 H   0  0  0  0  0
    3.9896    3.4390    1.1177 H   0  0  0  0  0
    7.7629    3.7405    0.4231 H   0  0  0  0  0
    8.9763    4.1615   -1.7408 H   0  0  0  0  0
    9.9115    4.4815   -0.3036 H   0  0  0  0  0
   10.2852    6.2238   -1.9148 H   0  0  0  0  0
    8.5588    6.5976   -2.0540 H   0  0  0  0  0
    8.5925    7.7138    1.6543 H   0  0  0  0  0
    7.4385    7.6045    0.3160 H   0  0  0  0  0
    8.9005    5.3434    1.7668 H   0  0  0  0  0
    7.1986    5.7085    1.8963 H   0  0  0  0  0
   10.0459   11.4247    0.8149 H   0  0  0  0  0
   11.4193   10.0151   -2.9648 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  3  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771093

>  <PubChem CID>
25012524

>  <Formula>
C20H24ClN7

>  <Molecular Weight>
397.911000

>  <IUPAC Name>
4-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]-6-methylpyrimidine-2-carbonitrile

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC(=N1)C#N)N2CCC(CC2)C3CCN(CC3)C4=NC=C(C=N4)Cl

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)C#N)N2CCC(CC2)C3CCN(CC3)C4=NC=C(C=N4)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN7/c1-14-10-19(26-18(11-22)25-14)27-6-2-15(3-7-27)16-4-8-28(9-5-16)20-23-12-17(21)13-24-20/h10,12-13,15-16H,2-9H2,1H3

>  <InChI Key>
CQVIOYGVYWJQDB-UHFFFAOYSA-N

