
 CHEMBL2111654

 74 77  0  0  0  0  0  0  0  0999 V2000
    9.0407    6.3752    6.3449 C   0  0  0  0  0
    9.5642    6.9416    5.0585 C   0  0  0  0  0
    8.7059    7.0916    3.9596 C   0  0  0  0  0
    9.1615    7.6257    2.7486 C   0  0  0  0  0
   10.4813    8.0794    2.6674 C   0  0  0  0  0
   11.3434    7.9423    3.7596 C   0  0  0  0  0
   10.8885    7.3718    4.9488 C   0  0  0  0  0
    8.3444    7.7326    1.5990 N   0  0  0  0  0
    7.1975    7.0082    1.3702 C   0  0  0  0  0
    6.7495    6.1283    2.0996 O   0  0  0  0  0
    6.5681    7.3397    0.2076 N   0  0  0  0  0
    5.3495    6.6461   -0.2266 C   0  0  0  0  0
    4.1405    7.5828   -0.0484 C   0  0  0  0  0
    2.7918    6.9397   -0.3808 C   0  0  0  0  0
    1.6361    7.8781   -0.1197 C   0  0  0  0  0
    1.7436    9.0655    0.1491 O   0  0  0  0  0
    0.4667    7.1841   -0.1957 O   0  0  0  0  0
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   -2.1204   10.1396   -2.4824 C   0  0  0  0  0
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    4.1159    3.7310   -4.1504 C   0  0  0  0  0
    3.3985    2.9228   -3.1588 N   0  0  0  0  0
    4.2415    2.6613   -1.9992 C   0  0  0  0  0
    4.5326    3.9906   -1.2808 C   0  0  0  0  0
    2.0126    2.8070   -3.2942 C   0  0  0  0  0
    1.4597    3.2179   -4.3192 O   0  0  0  0  0
    1.1032    2.1897   -2.2706 C   0  0  0  0  0
   -0.1103    1.6600   -2.7537 C   0  0  0  0  0
   -1.0685    1.1192   -1.8902 C   0  0  0  0  0
   -0.8258    1.0850   -0.5228 C   0  0  0  0  0
    0.3590    1.6178   -0.0222 C   0  0  0  0  0
    1.3027    2.1902   -0.8874 C   0  0  0  0  0
    8.2309    5.6619    6.1558 H   0  0  0  0  0
    8.6586    7.1796    6.9808 H   0  0  0  0  0
    9.8261    5.8364    6.8845 H   0  0  0  0  0
    7.6687    6.7890    4.0750 H   0  0  0  0  0
   10.8655    8.5161    1.7504 H   0  0  0  0  0
   12.3758    8.2724    3.6807 H   0  0  0  0  0
   11.5718    7.2654    5.7883 H   0  0  0  0  0
    8.7379    8.2021    0.7991 H   0  0  0  0  0
    6.9460    8.0425   -0.4112 H   0  0  0  0  0
    5.2090    5.7546    0.3862 H   0  0  0  0  0
    4.2725    8.4807   -0.6670 H   0  0  0  0  0
    4.1165    7.9367    0.9912 H   0  0  0  0  0
    2.6505    6.0582    0.2543 H   0  0  0  0  0
    2.7470    6.6447   -1.4326 H   0  0  0  0  0
   -0.4620    8.7143    0.9254 H   0  0  0  0  0
   -1.2919    7.1839    0.8384 H   0  0  0  0  0
   -2.7267    6.5809   -1.0702 H   0  0  0  0  0
   -4.1578    7.4507   -2.8852 H   0  0  0  0  0
   -3.7880    9.7327   -3.7833 H   0  0  0  0  0
   -1.9525   11.1368   -2.8810 H   0  0  0  0  0
   -0.5131   10.2855   -1.0623 H   0  0  0  0  0
    5.2221    5.5896   -4.2126 H   0  0  0  0  0
    3.6017    5.7339   -3.5341 H   0  0  0  0  0
    3.5343    3.8750   -5.0656 H   0  0  0  0  0
    5.0219    3.1802   -4.4318 H   0  0  0  0  0
    3.8137    1.9087   -1.3392 H   0  0  0  0  0
    5.1835    2.2339   -2.3672 H   0  0  0  0  0
    3.6183    4.3535   -0.8079 H   0  0  0  0  0
    5.2798    3.8244   -0.4983 H   0  0  0  0  0
   -0.3304    1.6862   -3.8205 H   0  0  0  0  0
   -2.0046    0.7365   -2.2897 H   0  0  0  0  0
   -1.5656    0.6632    0.1531 H   0  0  0  0  0
    0.5409    1.6091    1.0502 H   0  0  0  0  0
    2.1591    2.6593   -0.4265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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 15 17  1  0  0  0
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 21 22  2  0  0  0
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 33 35  1  0  0  0
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 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111654

>  <PubChem CID>
71452639

>  <Formula>
C31H34N4O5

>  <Molecular Weight>
542.636000

>  <IUPAC Name>
benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(CCC(=O)OCC2=CC=CC=C2)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](CCC(=O)OCC2=CC=CC=C2)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H34N4O5/c1-23-9-8-14-26(21-23)32-31(39)33-27(15-16-28(36)40-22-24-10-4-2-5-11-24)30(38)35-19-17-34(18-20-35)29(37)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H2,32,33,39)/t27-/m1/s1

>  <InChI Key>
AQFOKRQZUHTMCC-HHHXNRCGSA-N

