
 CHEMBL339115

 60 61  0  0  0  0  0  0  0  0999 V2000
    5.4760    0.6246   -3.7358 C   0  0  0  0  0
    5.0376    1.0190   -2.3311 C   0  0  0  0  0
    3.5821    1.5660   -2.1990 C   0  0  0  0  0
    3.4525    2.8554   -3.0630 C   0  0  0  0  0
    2.2306    3.7204   -2.7470 C   0  0  0  0  0
    2.1103    4.0557   -1.2600 C   0  0  0  0  0
    2.1201    2.7687   -0.4279 C   0  0  0  0  0
    3.3639    1.9218   -0.7011 C   0  0  0  0  0
    3.1625    4.9755   -0.8362 N   0  0  0  0  0
    3.0373    5.7629    0.2916 C   0  0  0  0  0
    1.9751    5.8776    0.8995 O   0  0  0  0  0
    4.2939    6.6120    0.6160 C   0  0  0  0  0
    4.3149    7.1666    2.0536 C   0  0  0  0  0
    4.6460    6.1545    3.1535 C   0  0  0  0  0
    3.6511    5.0373    3.2132 C   0  0  0  0  0
    3.8047    3.9397    2.7064 O   0  0  0  0  0
    2.5006    5.4037    3.8021 O   0  0  0  0  0
    5.5493    5.9408    0.2645 N   0  0  0  0  0
    6.6164    6.6694   -0.2235 C   0  0  0  0  0
    6.5506    7.8710   -0.4587 O   0  0  0  0  0
    7.8824    5.9428   -0.5063 C   0  0  0  0  0
    8.2844    4.8168    0.2174 C   0  0  0  0  0
    9.4961    4.1959   -0.0969 C   0  0  0  0  0
   10.3100    4.6866   -1.1202 C   0  0  0  0  0
    9.9200    5.8190   -1.8322 C   0  0  0  0  0
    8.7138    6.4482   -1.5211 C   0  0  0  0  0
    9.9981    2.8121    0.7931 Cl  0  0  0  0  0
    2.5307    0.5224   -2.6931 C   0  0  0  0  0
    2.5954   -0.8569   -2.0416 C   0  0  0  0  0
    6.5208    0.2979   -3.7175 H   0  0  0  0  0
    5.4111    1.4660   -4.4321 H   0  0  0  0  0
    4.8790   -0.2018   -4.1304 H   0  0  0  0  0
    5.7391    1.7844   -1.9697 H   0  0  0  0  0
    5.1767    0.1593   -1.6649 H   0  0  0  0  0
    3.4161    2.5950   -4.1289 H   0  0  0  0  0
    4.3520    3.4702   -2.9356 H   0  0  0  0  0
    2.2827    4.6431   -3.3364 H   0  0  0  0  0
    1.3220    3.1966   -3.0716 H   0  0  0  0  0
    1.1532    4.5645   -1.0953 H   0  0  0  0  0
    2.0749    3.0054    0.6407 H   0  0  0  0  0
    1.2195    2.1840   -0.6509 H   0  0  0  0  0
    4.2369    2.4752   -0.3285 H   0  0  0  0  0
    3.3164    1.0128   -0.0898 H   0  0  0  0  0
    4.0768    4.9313   -1.2703 H   0  0  0  0  0
    4.1926    7.4816   -0.0499 H   0  0  0  0  0
    3.3488    7.6369    2.2765 H   0  0  0  0  0
    5.0664    7.9632    2.1070 H   0  0  0  0  0
    4.6721    6.6518    4.1302 H   0  0  0  0  0
    5.6440    5.7208    3.0084 H   0  0  0  0  0
    1.8534    4.7167    3.5441 H   0  0  0  0  0
    5.6357    4.9549    0.4763 H   0  0  0  0  0
    7.6898    4.4344    1.0407 H   0  0  0  0  0
   11.2524    4.1976   -1.3591 H   0  0  0  0  0
   10.5533    6.2145   -2.6217 H   0  0  0  0  0
    8.4194    7.3398   -2.0734 H   0  0  0  0  0
    2.6353    0.3837   -3.7760 H   0  0  0  0  0
    1.5167    0.9111   -2.5463 H   0  0  0  0  0
    3.5606   -1.3428   -2.2088 H   0  0  0  0  0
    1.8284   -1.5070   -2.4791 H   0  0  0  0  0
    2.4079   -0.8101   -0.9670 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  8  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  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 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  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 52  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339115

>  <PubChem CID>
44349391

>  <Formula>
C22H31ClN2O4

>  <Molecular Weight>
422.950000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1(CCC(CC1)NC(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC=C2)Cl)CC

>  <Isomeric SMILES>
CCC1(CCC(CC1)NC(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC=C2)Cl)CC

>  <InChI Std. ID>
InChI=1S/C22H31ClN2O4/c1-3-22(4-2)12-10-17(11-13-22)24-21(29)18(8-9-19(26)27)25-20(28)15-6-5-7-16(23)14-15/h5-7,14,17-18H,3-4,8-13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)

>  <InChI Key>
AFCWKTHKVQUQFI-UHFFFAOYSA-N

