
 CHEMBL331413

 59 59  0  0  0  0  0  0  0  0999 V2000
    2.0473    1.1077    3.6427 C   0  0  0  0  0
    3.3569    1.3217    2.8946 C   0  0  0  0  0
    3.3244    2.3322    1.7020 C   0  0  0  0  0
    2.2938    1.8884    0.6145 C   0  0  0  0  0
    2.5311    0.5278   -0.0288 C   0  0  0  0  0
    2.8675    3.7491    2.1784 C   0  0  0  0  0
    3.7511    4.4320    3.2146 C   0  0  0  0  0
    4.7783    2.3641    1.1274 C   0  0  0  0  0
    5.0173    3.2941   -0.0605 C   0  0  0  0  0
    6.4061    3.2441   -0.4876 N   0  0  0  0  0
    6.9777    4.3054   -1.1662 C   0  0  0  0  0
    6.4153    5.3916   -1.2706 O   0  0  0  0  0
    8.4135    4.0381   -1.6743 C   0  0  0  0  0
    8.7561    4.8129   -2.9602 C   0  0  0  0  0
    8.6597    6.3385   -2.9512 C   0  0  0  0  0
    9.5829    7.0113   -1.9746 C   0  0  0  0  0
    9.5335    6.9540   -0.7581 O   0  0  0  0  0
   10.5336    7.7459   -2.5866 O   0  0  0  0  0
    9.3662    4.2513   -0.5894 N   0  0  0  0  0
   10.6494    3.7579   -0.6602 C   0  0  0  0  0
   11.0656    3.0640   -1.5782 O   0  0  0  0  0
   11.5563    4.1310    0.4509 C   0  0  0  0  0
   12.8582    4.5446    0.1487 C   0  0  0  0  0
   13.7400    4.8302    1.1883 C   0  0  0  0  0
   13.3408    4.6863    2.5183 C   0  0  0  0  0
   12.0428    4.2654    2.8135 C   0  0  0  0  0
   11.1446    3.9940    1.7793 C   0  0  0  0  0
   15.3395    5.3566    0.8336 Cl  0  0  0  0  0
    2.1951    0.3659    4.4353 H   0  0  0  0  0
    1.2594    0.7296    2.9864 H   0  0  0  0  0
    1.6981    2.0272    4.1203 H   0  0  0  0  0
    3.7034    0.3440    2.5362 H   0  0  0  0  0
    4.1122    1.6397    3.6240 H   0  0  0  0  0
    2.2601    2.6379   -0.1873 H   0  0  0  0  0
    1.2838    1.8881    1.0438 H   0  0  0  0  0
    3.4817    0.4959   -0.5681 H   0  0  0  0  0
    1.7376    0.3217   -0.7550 H   0  0  0  0  0
    2.5164   -0.2791    0.7077 H   0  0  0  0  0
    1.8507    3.6892    2.5858 H   0  0  0  0  0
    2.7854    4.4197    1.3129 H   0  0  0  0  0
    3.8402    3.8396    4.1286 H   0  0  0  0  0
    3.3128    5.3975    3.4919 H   0  0  0  0  0
    4.7521    4.6309    2.8241 H   0  0  0  0  0
    5.0787    1.3475    0.8385 H   0  0  0  0  0
    5.4791    2.6404    1.9263 H   0  0  0  0  0
    4.7601    4.3265    0.1901 H   0  0  0  0  0
    4.4155    2.9964   -0.9255 H   0  0  0  0  0
    6.8600    2.3413   -0.5479 H   0  0  0  0  0
    8.4732    2.9703   -1.9304 H   0  0  0  0  0
    8.0809    4.4540   -3.7508 H   0  0  0  0  0
    9.7691    4.5388   -3.2845 H   0  0  0  0  0
    7.6460    6.7004   -2.7698 H   0  0  0  0  0
    8.9083    6.6942   -3.9589 H   0  0  0  0  0
   11.0402    8.1516   -1.8538 H   0  0  0  0  0
    9.2096    5.0688    0.0014 H   0  0  0  0  0
   13.1772    4.6343   -0.8872 H   0  0  0  0  0
   14.0383    4.8923    3.3268 H   0  0  0  0  0
   11.7365    4.1365    3.8501 H   0  0  0  0  0
   10.1441    3.6413    2.0145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331413

>  <PubChem CID>
44349413

>  <Formula>
C21H31ClN2O4

>  <Molecular Weight>
410.939000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H31ClN2O4/c1-4-21(5-2,6-3)12-13-23-20(28)17(10-11-18(25)26)24-19(27)15-8-7-9-16(22)14-15/h7-9,14,17H,4-6,10-13H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)

>  <InChI Key>
BKLLKPJWIZCXKY-UHFFFAOYSA-N

