
 CHEMBL1271476

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5418   -1.6151   -0.7569 C   0  0  0  0  0
    1.9932   -0.2015   -0.6136 C   0  0  0  0  0
    1.7119    0.2554    0.8004 C   0  0  0  0  0
    0.6735    1.1822    1.0113 C   0  0  0  0  0
    0.3756    1.6753    2.2860 C   0  0  0  0  0
    1.1560    1.2533    3.3661 C   0  0  0  0  0
    2.2001    0.3456    3.1731 C   0  0  0  0  0
    2.4793   -0.1473    1.8975 C   0  0  0  0  0
   -0.6623    2.5986    2.5474 N   0  0  0  0  0
   -1.6574    2.9968    1.6706 C   0  0  0  0  0
   -1.8310    2.5352    0.5490 O   0  0  0  0  0
   -2.4490    3.9861    2.2231 N   0  0  0  0  0
   -3.5657    4.5891    1.6711 C   0  0  0  0  0
   -4.1655    4.2482    0.5204 C   0  0  0  0  0
   -5.3294    4.9463    0.0429 C   0  0  0  0  0
   -5.8358    5.9664    0.7406 C   0  0  0  0  0
   -5.2664    6.3785    1.9331 N   0  0  0  0  0
   -4.1504    5.7363    2.4733 C   0  0  0  0  0
   -3.6189    6.0357    3.5456 O   0  0  0  0  0
   -5.8474    7.5184    2.6458 C   0  0  0  0  0
   -5.2403    8.8449    2.2370 C   0  0  0  0  0
   -4.0538    9.2646    2.8696 C   0  0  0  0  0
   -3.4384   10.4705    2.5283 C   0  0  0  0  0
   -3.9912   11.2778    1.5404 C   0  0  0  0  0
   -5.1637   10.8809    0.9003 C   0  0  0  0  0
   -5.7887    9.6767    1.2473 C   0  0  0  0  0
   -7.2594    9.2968    0.4239 Cl  0  0  0  0  0
    2.6091   -1.8835   -1.8165 H   0  0  0  0  0
    1.8938   -2.3456   -0.2616 H   0  0  0  0  0
    3.5471   -1.7024   -0.3333 H   0  0  0  0  0
    1.0626   -0.1534   -1.1938 H   0  0  0  0  0
    2.6929    0.5077   -1.0716 H   0  0  0  0  0
    0.1114    1.5163    0.1440 H   0  0  0  0  0
    0.9638    1.6179    4.3711 H   0  0  0  0  0
    2.8013    0.0224    4.0192 H   0  0  0  0  0
    3.3061   -0.8420    1.7769 H   0  0  0  0  0
   -0.7623    2.8974    3.5053 H   0  0  0  0  0
   -2.1480    4.4117    3.0930 H   0  0  0  0  0
   -3.8112    3.4361   -0.1042 H   0  0  0  0  0
   -5.7771    4.6245   -0.8918 H   0  0  0  0  0
   -6.7155    6.4943    0.3885 H   0  0  0  0  0
   -5.6959    7.3787    3.7244 H   0  0  0  0  0
   -6.9359    7.5146    2.5156 H   0  0  0  0  0
   -3.5983    8.6457    3.6422 H   0  0  0  0  0
   -2.5251   10.7749    3.0339 H   0  0  0  0  0
   -3.5123   12.2152    1.2694 H   0  0  0  0  0
   -5.5904   11.5188    0.1298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
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 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  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 45  1  0  0  0
 24 25  1  0  0  0
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 25 47  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271476

>  <PubChem CID>
52946883

>  <Formula>
C21H20ClN3O2

>  <Molecular Weight>
381.860000

>  <IUPAC Name>
1-[1-[(2-chlorophenyl)methyl]-2-oxopyridin-3-yl]-3-(3-ethylphenyl)urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)NC2=CC=CN(C2=O)CC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)NC2=CC=CN(C2=O)CC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C21H20ClN3O2/c1-2-15-7-5-9-17(13-15)23-21(27)24-19-11-6-12-25(20(19)26)14-16-8-3-4-10-18(16)22/h3-13H,2,14H2,1H3,(H2,23,24,27)

>  <InChI Key>
MYTRTEZPNKENOK-UHFFFAOYSA-N

