
 CHEMBL1823343

 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.3369    1.9631    3.1262 C   0  0  0  0  0
   -0.2440    2.5542    1.8294 O   0  0  0  0  0
    1.0048    2.7353    1.2953 C   0  0  0  0  0
    2.0471    2.4766    1.8854 O   0  0  0  0  0
    0.8782    3.1630   -0.1895 C   0  0  0  0  0
   -0.2938    4.1086   -0.4629 C   0  0  0  0  0
   -0.4479    5.3346    0.2031 C   0  0  0  0  0
   -1.5544    6.1501   -0.0480 C   0  0  0  0  0
   -2.5329    5.7455   -0.9525 C   0  0  0  0  0
   -2.4054    4.5275   -1.6128 C   0  0  0  0  0
   -1.2938    3.7182   -1.3736 C   0  0  0  0  0
    2.1766    3.5274   -0.8164 N   0  0  0  0  0
    2.1321    3.5740   -2.2875 C   0  0  0  0  0
    2.1846    4.9887   -2.9054 C   0  0  0  0  0
    3.3711    5.7333   -2.4418 N   0  0  0  0  0
    3.9882    5.2593   -1.1921 C   0  0  0  0  0
    2.8995    4.6775   -0.2452 C   0  0  0  0  0
    4.0288    6.5645   -3.3325 C   0  0  0  0  0
    5.4201    6.7392   -3.3311 C   0  0  0  0  0
    6.0662    7.5448   -4.2852 C   0  0  0  0  0
    5.3357    8.2341   -5.2544 C   0  0  0  0  0
    3.9500    8.1125   -5.2418 C   0  0  0  0  0
    3.3152    7.2903   -4.2980 C   0  0  0  0  0
    6.0464    8.9888   -6.2146 N   0  0  0  0  0
    5.5064    9.8612   -7.1389 C   0  0  0  0  0
    4.3255   10.1855   -7.2338 O   0  0  0  0  0
    6.4506   10.4378   -8.1406 C   0  0  0  0  0
    5.9714   10.4137   -9.4676 C   0  0  0  0  0
    6.7396   10.9015  -10.5198 C   0  0  0  0  0
    7.9953   11.4279  -10.2580 C   0  0  0  0  0
    8.4697   11.4790   -8.9434 C   0  0  0  0  0
    7.7176   10.9948   -7.8466 C   0  0  0  0  0
    8.2831   11.1474   -6.4851 C   0  0  0  0  0
    7.5229   11.6337   -5.4137 C   0  0  0  0  0
    8.1083   11.7499   -4.1614 C   0  0  0  0  0
    9.3974   11.4489   -3.9045 N   0  0  0  0  0
   10.1325   11.0111   -4.9439 C   0  0  0  0  0
    9.6272   10.8362   -6.2230 C   0  0  0  0  0
   -0.9048    1.0341    3.0262 H   0  0  0  0  0
   -0.8962    2.6408    3.7779 H   0  0  0  0  0
    0.6302    1.7414    3.5841 H   0  0  0  0  0
    0.6140    2.1989   -0.6525 H   0  0  0  0  0
    0.2787    5.6645    0.9411 H   0  0  0  0  0
   -1.6580    7.0988    0.4733 H   0  0  0  0  0
   -3.3995    6.3757   -1.1355 H   0  0  0  0  0
   -3.1750    4.2018   -2.3073 H   0  0  0  0  0
   -1.2240    2.7636   -1.8917 H   0  0  0  0  0
    1.2726    3.0275   -2.6914 H   0  0  0  0  0
    3.0111    3.0192   -2.6446 H   0  0  0  0  0
    2.1968    4.8612   -3.9952 H   0  0  0  0  0
    1.2822    5.5522   -2.6432 H   0  0  0  0  0
    4.7449    4.4950   -1.4062 H   0  0  0  0  0
    4.4800    6.0927   -0.6751 H   0  0  0  0  0
    3.3804    4.3806    0.6931 H   0  0  0  0  0
    2.2183    5.5006   -0.0155 H   0  0  0  0  0
    6.0374    6.2174   -2.6056 H   0  0  0  0  0
    7.1496    7.6232   -4.2463 H   0  0  0  0  0
    3.3200    8.6203   -5.9633 H   0  0  0  0  0
    2.2312    7.2387   -4.3279 H   0  0  0  0  0
    7.0535    8.8844   -6.1997 H   0  0  0  0  0
    4.9810   10.0099   -9.6794 H   0  0  0  0  0
    6.3532   10.8770  -11.5357 H   0  0  0  0  0
    8.6024   11.8184  -11.0713 H   0  0  0  0  0
    9.4444   11.9387   -8.7796 H   0  0  0  0  0
    6.4814   11.9190   -5.5338 H   0  0  0  0  0
    7.5346   12.1017   -3.3086 H   0  0  0  0  0
   11.1739   10.7973   -4.7187 H   0  0  0  0  0
   10.2872   10.4663   -7.0019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 45  1  0  0  0
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 24 25  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 33 34  2  0  0  0
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 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1823343

>  <PubChem CID>
20773958

>  <Formula>
C31H30N4O3

>  <Molecular Weight>
506.606000

>  <IUPAC Name>
methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=NC=C5

>  <Isomeric SMILES>
COC(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=NC=C5

>  <InChI Std. ID>
InChI=1S/C31H30N4O3/c1-38-31(37)29(24-7-3-2-4-8-24)35-21-19-34(20-22-35)26-13-11-25(12-14-26)33-30(36)28-10-6-5-9-27(28)23-15-17-32-18-16-23/h2-18,29H,19-22H2,1H3,(H,33,36)

>  <InChI Key>
AGRKYGCNRKSAJV-UHFFFAOYSA-N

