
 CHEMBL1784205

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.8699    0.6769    4.4729 C   0  0  0  0  0
    9.4566    0.5396    3.0802 C   0  0  0  0  0
    8.9686    1.6297    2.2856 O   0  0  0  0  0
    7.8818    1.3814    1.5193 C   0  0  0  0  0
    7.3722    0.2964    1.2996 O   0  0  0  0  0
    7.3450    2.6547    1.0000 C   0  0  0  0  0
    6.4051    2.6515   -0.0263 C   0  0  0  0  0
    5.8478    3.8620   -0.4440 C   0  0  0  0  0
    6.2407    5.0650    0.1788 C   0  0  0  0  0
    7.1610    5.0591    1.1738 N   0  0  0  0  0
    7.6884    3.8737    1.5606 C   0  0  0  0  0
    5.6653    6.2999   -0.1823 N   0  0  0  0  0
    6.2565    6.8310   -1.4339 C   0  0  0  0  0
    5.4898    8.1044   -1.8600 C   0  0  0  0  0
    5.4981    9.1027   -0.7768 N   0  0  0  0  0
    4.9628    8.5735    0.4844 C   0  0  0  0  0
    5.7178    7.3021    0.9174 C   0  0  0  0  0
    6.4973   10.0763   -0.6856 C   0  0  0  0  0
    6.9743   10.4161    0.3911 O   0  0  0  0  0
    6.8136   10.6263   -1.9091 N   0  0  0  0  0
    7.8048   11.5856   -2.1900 C   0  0  0  0  0
    8.8306   11.9245   -1.3086 C   0  0  0  0  0
    9.7589   12.9098   -1.6558 C   0  0  0  0  0
    9.6734   13.5563   -2.8888 C   0  0  0  0  0
    8.6710   13.2066   -3.7974 C   0  0  0  0  0
    7.7408   12.2210   -3.4377 C   0  0  0  0  0
    8.5386   13.9237   -5.1080 C   0  0  0  0  0
    4.6310    3.8014   -1.6735 Cl  0  0  0  0  0
    9.2692   -0.0853    5.1461 H   0  0  0  0  0
    7.7790    0.5869    4.4421 H   0  0  0  0  0
    9.0921    1.6673    4.8851 H   0  0  0  0  0
    9.2206   -0.4357    2.6414 H   0  0  0  0  0
   10.5466    0.6292    3.1222 H   0  0  0  0  0
    6.0908    1.7137   -0.4799 H   0  0  0  0  0
    8.3992    3.9538    2.3801 H   0  0  0  0  0
    6.1999    6.1051   -2.2517 H   0  0  0  0  0
    7.3160    7.0740   -1.2753 H   0  0  0  0  0
    5.9337    8.4957   -2.7785 H   0  0  0  0  0
    4.4411    7.8611   -2.0678 H   0  0  0  0  0
    5.0108    9.3319    1.2728 H   0  0  0  0  0
    3.9049    8.3413    0.3124 H   0  0  0  0  0
    6.7565    7.5642    1.1590 H   0  0  0  0  0
    5.2380    6.9008    1.8186 H   0  0  0  0  0
    6.0951   10.5157   -2.6071 H   0  0  0  0  0
    8.9302   11.4421   -0.3410 H   0  0  0  0  0
   10.5449   13.1787   -0.9545 H   0  0  0  0  0
   10.3931   14.3342   -3.1328 H   0  0  0  0  0
    6.9501   11.9657   -4.1393 H   0  0  0  0  0
    8.2159   13.2344   -5.8954 H   0  0  0  0  0
    9.4953   14.3533   -5.4224 H   0  0  0  0  0
    7.8040   14.7299   -5.0184 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 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 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784205

>  <PubChem CID>
24751850

>  <Formula>
C20H23ClN4O3

>  <Molecular Weight>
402.879000

>  <IUPAC Name>
ethyl 5-chloro-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NC3=CC=CC(=C3)C)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NC3=CC=CC(=C3)C)Cl

>  <InChI Std. ID>
InChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-12-17(21)18(22-13-15)24-7-9-25(10-8-24)20(27)23-16-6-4-5-14(2)11-16/h4-6,11-13H,3,7-10H2,1-2H3,(H,23,27)

>  <InChI Key>
BJORQEIIUZIBIY-UHFFFAOYSA-N

