
 CHEMBL349857

 67 68  0  0  0  0  0  0  0  0999 V2000
    6.3068   -3.4970   -0.7190 C   0  0  0  0  0
    5.9221   -2.0351   -0.5553 C   0  0  0  0  0
    6.7546   -1.3510    0.5315 C   0  0  0  0  0
    6.3753    0.1178    0.7477 C   0  0  0  0  0
    6.6834    0.9922   -0.4700 C   0  0  0  0  0
    6.3453    2.3997   -0.2439 N   0  0  0  0  0
    4.9570    2.7939   -0.5076 C   0  0  0  0  0
    4.7682    3.1995   -1.9698 C   0  0  0  0  0
    3.3177    3.5725   -2.2765 C   0  0  0  0  0
    3.1531    3.9375   -3.7523 C   0  0  0  0  0
    1.7198    4.3181   -4.0844 C   0  0  0  0  0
    7.2344    3.3759    0.1884 C   0  0  0  0  0
    6.8824    4.5563    0.3329 O   0  0  0  0  0
    8.7098    2.9944    0.4562 C   0  0  0  0  0
    9.5284    3.0708   -0.8420 C   0  0  0  0  0
   10.9920    2.6842   -0.6397 C   0  0  0  0  0
   11.7556    2.7470   -1.9286 C   0  0  0  0  0
   12.4762    3.6581   -2.2988 O   0  0  0  0  0
   11.5605    1.6632   -2.7031 O   0  0  0  0  0
    9.2014    3.9726    1.4263 N   0  0  0  0  0
   10.1233    3.6639    2.3959 C   0  0  0  0  0
   10.5855    2.5380    2.5429 O   0  0  0  0  0
   10.5536    4.7787    3.2826 C   0  0  0  0  0
   10.4581    6.1198    2.8947 C   0  0  0  0  0
   10.8719    7.1419    3.7678 C   0  0  0  0  0
   11.4038    6.8271    5.0367 C   0  0  0  0  0
   11.5175    5.4888    5.3871 C   0  0  0  0  0
   11.1034    4.4662    4.5269 C   0  0  0  0  0
   11.8007    7.7736    5.9040 N   0  0  0  0  0
   11.6789    9.0669    5.5309 C   0  0  0  0  0
   11.1774    9.4738    4.3098 C   0  0  0  0  0
   10.7704    8.4939    3.4137 C   0  0  0  0  0
    5.7123   -3.9565   -1.5153 H   0  0  0  0  0
    6.1295   -4.0567    0.2046 H   0  0  0  0  0
    7.3637   -3.5958   -0.9859 H   0  0  0  0  0
    4.8569   -1.9669   -0.3057 H   0  0  0  0  0
    6.0630   -1.5354   -1.5191 H   0  0  0  0  0
    7.8204   -1.4201    0.2817 H   0  0  0  0  0
    6.6169   -1.8872    1.4786 H   0  0  0  0  0
    6.9279    0.4981    1.6157 H   0  0  0  0  0
    5.3122    0.1876    1.0076 H   0  0  0  0  0
    6.1189    0.6574   -1.3459 H   0  0  0  0  0
    7.7402    0.8956   -0.7259 H   0  0  0  0  0
    4.6818    3.6302    0.1458 H   0  0  0  0  0
    4.2976    1.9584   -0.2471 H   0  0  0  0  0
    5.0776    2.3756   -2.6239 H   0  0  0  0  0
    5.4247    4.0467   -2.2038 H   0  0  0  0  0
    3.0123    4.4180   -1.6484 H   0  0  0  0  0
    2.6593    2.7306   -2.0299 H   0  0  0  0  0
    3.4524    3.0891   -4.3792 H   0  0  0  0  0
    3.8145    4.7747   -4.0039 H   0  0  0  0  0
    1.0345    3.4912   -3.8732 H   0  0  0  0  0
    1.6328    4.5683   -5.1465 H   0  0  0  0  0
    1.4002    5.1887   -3.5031 H   0  0  0  0  0
    8.7671    2.0005    0.9089 H   0  0  0  0  0
    9.4788    4.0882   -1.2533 H   0  0  0  0  0
    9.0833    2.4264   -1.6094 H   0  0  0  0  0
   11.0866    1.6767   -0.2192 H   0  0  0  0  0
   11.4935    3.3673    0.0536 H   0  0  0  0  0
   12.1325    1.8286   -3.4812 H   0  0  0  0  0
    8.6960    4.8537    1.4448 H   0  0  0  0  0
   10.0841    6.3863    1.9101 H   0  0  0  0  0
   11.9384    5.2336    6.3568 H   0  0  0  0  0
   11.2109    3.4284    4.8364 H   0  0  0  0  0
   12.0082    9.7915    6.2704 H   0  0  0  0  0
   11.1033   10.5266    4.0625 H   0  0  0  0  0
   10.3717    8.7887    2.4463 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
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 11 52  1  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
 20 61  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 32  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL349857

>  <PubChem CID>
14519983

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

>  <IUPAC Name>
(4R)-5-(dipentylamino)-5-oxo-4-(quinoline-6-carbonylamino)pentanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC2=C(C=C1)N=CC=C2

>  <Isomeric SMILES>
CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC2=C(C=C1)N=CC=C2

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-3-5-7-16-28(17-8-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-11-12-21-19(18-20)10-9-15-26-21/h9-12,15,18,22H,3-8,13-14,16-17H2,1-2H3,(H,27,31)(H,29,30)/t22-/m1/s1

>  <InChI Key>
ATXZFKJGCDBQES-JOCHJYFZSA-N

