
 CHEMBL1784230

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1707    0.0230    4.1715 C   0  0  0  0  0
    5.8360    0.5602    3.6944 C   0  0  0  0  0
    6.0357    1.7346    2.8925 O   0  0  0  0  0
    6.1812    1.5274    1.5610 C   0  0  0  0  0
    6.2125    0.4513    0.9885 O   0  0  0  0  0
    6.2030    2.8241    0.8562 C   0  0  0  0  0
    5.8558    2.8882   -0.4913 C   0  0  0  0  0
    5.7988    4.1301   -1.1257 C   0  0  0  0  0
    6.0996    5.2982   -0.3962 C   0  0  0  0  0
    6.4701    5.2240    0.9073 N   0  0  0  0  0
    6.5193    4.0073    1.5017 C   0  0  0  0  0
    5.9770    6.5778   -0.9852 N   0  0  0  0  0
    7.2177    6.9326   -1.7340 C   0  0  0  0  0
    7.0827    8.3465   -2.3521 C   0  0  0  0  0
    6.7330    9.3261   -1.3151 N   0  0  0  0  0
    5.4679    8.9810   -0.6514 C   0  0  0  0  0
    5.6058    7.6038    0.0255 C   0  0  0  0  0
    7.8015    9.8740   -0.6115 C   0  0  0  0  0
    8.9731    9.7220   -0.9429 O   0  0  0  0  0
    7.4438   10.5489    0.5244 N   0  0  0  0  0
    8.4598   11.0550    1.4204 C   0  0  0  0  0
    7.8899   11.4035    2.7739 C   0  0  0  0  0
    6.9312   10.5886    3.3941 C   0  0  0  0  0
    6.4259   10.9119    4.6568 C   0  0  0  0  0
    6.8950   12.0372    5.3404 C   0  0  0  0  0
    7.8644   12.8426    4.7350 C   0  0  0  0  0
    8.3640   12.5239    3.4680 C   0  0  0  0  0
    6.3238   12.4038    6.6774 C   0  0  0  0  0
    5.2744    4.1736   -2.7727 Cl  0  0  0  0  0
    7.0275   -0.8336    4.8351 H   0  0  0  0  0
    7.7272    0.7977    4.7086 H   0  0  0  0  0
    7.7915   -0.2880    3.3249 H   0  0  0  0  0
    5.2311    0.8624    4.5550 H   0  0  0  0  0
    5.2666   -0.2031    3.1529 H   0  0  0  0  0
    5.5965    1.9810   -1.0331 H   0  0  0  0  0
    6.8212    4.0311    2.5449 H   0  0  0  0  0
    7.4019    6.2184   -2.5434 H   0  0  0  0  0
    8.0825    6.9095   -1.0583 H   0  0  0  0  0
    8.0119    8.6308   -2.8567 H   0  0  0  0  0
    6.2812    8.3581   -3.1003 H   0  0  0  0  0
    5.1755    9.7327    0.0851 H   0  0  0  0  0
    4.6862    8.9534   -1.4197 H   0  0  0  0  0
    6.3664    7.6769    0.8142 H   0  0  0  0  0
    4.6468    7.3405    0.4889 H   0  0  0  0  0
    6.6183   11.1203    0.4349 H   0  0  0  0  0
    8.8936   11.9400    0.9412 H   0  0  0  0  0
    9.2530   10.3078    1.5400 H   0  0  0  0  0
    6.5682    9.6918    2.8962 H   0  0  0  0  0
    5.6683   10.2725    5.1054 H   0  0  0  0  0
    8.2441   13.7246    5.2475 H   0  0  0  0  0
    9.1296   13.1607    3.0276 H   0  0  0  0  0
    7.0432   12.9807    7.2689 H   0  0  0  0  0
    6.0752   11.5063    7.2545 H   0  0  0  0  0
    5.4171   13.0024    6.5452 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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 35  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784230

>  <PubChem CID>
24751710

>  <Formula>
C21H25ClN4O3

>  <Molecular Weight>
416.906000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NCC3=CC=C(C=C3)C)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NCC3=CC=C(C=C3)C)Cl

>  <InChI Std. ID>
InChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28)

>  <InChI Key>
AEQOMJOKGSDYGH-UHFFFAOYSA-N

