
 CHEMBL124917

 56 56  0  0  0  0  0  0  0  0999 V2000
    2.8197    4.0386    3.4921 C   0  0  0  0  0
    2.9442    4.6623    2.1114 C   0  0  0  0  0
    3.7381    3.7685    1.1555 C   0  0  0  0  0
    3.8243    4.4015   -0.2379 C   0  0  0  0  0
    4.6313    3.5696   -1.2611 C   0  0  0  0  0
    4.6072    4.2133   -2.6696 C   0  0  0  0  0
    3.2192    4.3481   -3.2792 C   0  0  0  0  0
    6.0957    3.3348   -0.8260 C   0  0  0  0  0
    6.8056    4.5719   -0.5655 N   0  0  0  0  0
    8.0821    4.5819   -0.0413 C   0  0  0  0  0
    8.6899    3.5710    0.3030 O   0  0  0  0  0
    8.6905    5.9945    0.0511 C   0  0  0  0  0
    8.9587    6.3518    1.5171 C   0  0  0  0  0
    9.5672    7.7410    1.6997 C   0  0  0  0  0
    8.6819    8.8355    1.1746 C   0  0  0  0  0
    8.8106    9.4227    0.1153 O   0  0  0  0  0
    7.6639    9.1252    2.0048 O   0  0  0  0  0
    9.9085    6.0273   -0.7439 N   0  0  0  0  0
    9.8702    6.4298   -2.0589 C   0  0  0  0  0
    8.8334    6.7574   -2.6303 O   0  0  0  0  0
   11.1696    6.5137   -2.7684 C   0  0  0  0  0
   11.3515    7.5715   -3.6679 C   0  0  0  0  0
   12.5660    7.7081   -4.3341 C   0  0  0  0  0
   13.5971    6.7939   -4.1200 C   0  0  0  0  0
   13.4111    5.7295   -3.2356 C   0  0  0  0  0
   12.1974    5.5860   -2.5582 C   0  0  0  0  0
   12.8015    9.0185   -5.4240 Cl  0  0  0  0  0
    2.2693    4.7079    4.1610 H   0  0  0  0  0
    3.8054    3.8551    3.9313 H   0  0  0  0  0
    2.2806    3.0871    3.4450 H   0  0  0  0  0
    3.4405    5.6358    2.2023 H   0  0  0  0  0
    1.9415    4.8462    1.7085 H   0  0  0  0  0
    3.2557    2.7863    1.0805 H   0  0  0  0  0
    4.7386    3.6107    1.5710 H   0  0  0  0  0
    4.2510    5.4089   -0.1579 H   0  0  0  0  0
    2.7987    4.5292   -0.6025 H   0  0  0  0  0
    4.1568    2.5821   -1.3436 H   0  0  0  0  0
    5.2156    3.6022   -3.3483 H   0  0  0  0  0
    5.0676    5.2075   -2.6452 H   0  0  0  0  0
    2.6998    3.3857   -3.2983 H   0  0  0  0  0
    3.3005    4.7115   -4.3092 H   0  0  0  0  0
    2.6056    5.0686   -2.7310 H   0  0  0  0  0
    6.6458    2.7967   -1.6072 H   0  0  0  0  0
    6.1450    2.7102    0.0728 H   0  0  0  0  0
    6.5699    5.3708   -1.1442 H   0  0  0  0  0
    7.9765    6.7144   -0.3644 H   0  0  0  0  0
    9.6379    5.6143    1.9637 H   0  0  0  0  0
    8.0174    6.2849    2.0779 H   0  0  0  0  0
   10.5385    7.8179    1.1984 H   0  0  0  0  0
    9.7591    7.9336    2.7616 H   0  0  0  0  0
    7.1882    9.8532    1.5506 H   0  0  0  0  0
   10.7399    5.5995   -0.3596 H   0  0  0  0  0
   10.5505    8.2894   -3.8321 H   0  0  0  0  0
   14.5439    6.9029   -4.6433 H   0  0  0  0  0
   14.2114    5.0096   -3.0799 H   0  0  0  0  0
   12.0607    4.7366   -1.8944 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  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL124917

>  <PubChem CID>
44349412

>  <Formula>
C20H29ClN2O4

>  <Molecular Weight>
396.912000

>  <IUPAC Name>
4-[(3-chlorobenzoyl)amino]-5-(2-ethylhexylamino)-5-oxopentanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC(CC)CNC(=O)C(CCC(=O)O)NC(=O)C1=CC(=CC=C1)Cl

>  <Isomeric SMILES>
CCCCC(CC)CNC(=O)C(CCC(=O)O)NC(=O)C1=CC(=CC=C1)Cl

>  <InChI Std. ID>
InChI=1S/C20H29ClN2O4/c1-3-5-7-14(4-2)13-22-20(27)17(10-11-18(24)25)23-19(26)15-8-6-9-16(21)12-15/h6,8-9,12,14,17H,3-5,7,10-11,13H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)

>  <InChI Key>
ACLQSJUIELMEPI-UHFFFAOYSA-N

