
 SCHEMBL2712050

 46 48  0  0  0  0  0  0  0  0999 V2000
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    2.5296   -0.9392    0.5603 C   0  0  0  0  0
    2.8364    0.2426   -0.1105 C   0  0  0  0  0
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    5.1802   -0.2177    0.1900 C   0  0  0  0  0
    4.8888   -1.3322    0.9074 N   0  0  0  0  0
    3.5906   -1.6733    1.0632 C   0  0  0  0  0
    6.6240    0.0006   -0.0326 C   0  0  0  0  0
    7.2206    1.2349    0.3104 C   0  0  0  0  0
    8.5418    1.5339   -0.0357 C   0  0  0  0  0
    9.3178    0.5701   -0.5739 N   0  0  0  0  0
    8.7754   -0.6415   -0.8347 C   0  0  0  0  0
    7.4484   -0.9651   -0.6186 C   0  0  0  0  0
    6.9038   -2.5136   -1.1540 Cl  0  0  0  0  0
    9.0975    2.8205    0.1496 N   0  0  0  0  0
    8.1631    3.9556   -0.0336 C   0  0  0  0  0
    8.8526    5.3134    0.1863 C   0  0  0  0  0
   10.0890    5.4477   -0.5712 N   0  0  0  0  0
   11.0256    4.3354   -0.4152 C   0  0  0  0  0
   10.3583    2.9687   -0.6281 C   0  0  0  0  0
   10.4825    6.7046   -0.9917 C   0  0  0  0  0
    9.7738    7.7033   -0.9217 O   0  0  0  0  0
   11.7467    6.7100   -1.4949 O   0  0  0  0  0
   12.2075    7.9918   -1.9202 C   0  0  0  0  0
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    8.1560    6.1195   -0.0694 H   0  0  0  0  0
    9.1148    5.4330    1.2450 H   0  0  0  0  0
   11.8657    4.4311   -1.1099 H   0  0  0  0  0
   11.4312    4.4023    0.6014 H   0  0  0  0  0
   10.1401    2.8546   -1.6995 H   0  0  0  0  0
   11.0911    2.2045   -0.3394 H   0  0  0  0  0
   13.1997    7.8643   -2.3628 H   0  0  0  0  0
   12.2950    8.6651   -1.0618 H   0  0  0  0  0
   11.5424    8.4129   -2.6807 H   0  0  0  0  0
    5.2678    1.7556   -1.7945 H   0  0  0  0  0
    4.6904    2.6913   -0.3825 H   0  0  0  0  0
    3.5740    2.1989   -1.6613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2712050

>  <PubChem CID>
67507994

>  <Formula>
C18H21ClN4O2

>  <Molecular Weight>
360.842000

>  <IUPAC Name>
methyl 4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H21ClN4O2/c1-12-8-13(2)17(21-10-12)14-9-16(20-11-15(14)19)22-4-6-23(7-5-22)18(24)25-3/h8-11H,4-7H2,1-3H3

>  <InChI Key>
CAPSJRIYUZHTNY-UHFFFAOYSA-N

