
 CHEMBL3315221

 56 59  0  0  0  0  0  0  0  0999 V2000
   12.7728    6.2894   -1.0688 C   0  0  0  0  0
   13.0324    7.7903   -1.1684 C   0  0  0  0  0
   14.3604    8.0191   -1.9013 C   0  0  0  0  0
   11.9181    8.5742   -1.8981 C   0  0  0  0  0
   10.5191    8.5404   -1.2537 C   0  0  0  0  0
    9.5201    9.5400   -1.8704 C   0  0  0  0  0
    8.3278    9.6047   -1.6000 O   0  0  0  0  0
   10.0493   10.4023   -2.7587 O   0  0  0  0  0
    9.8869    7.2185   -1.2195 N   0  0  0  0  0
    9.5860    6.5093   -2.3672 C   0  0  0  0  0
    9.8076    6.9509   -3.4929 O   0  0  0  0  0
    8.9208    5.1646   -2.1456 C   0  0  0  0  0
    9.8665    4.0817   -1.9103 N   0  0  0  0  0
    9.9200    3.3494   -0.7488 C   0  0  0  0  0
   10.9024    2.3967   -0.8918 C   0  0  0  0  0
   11.4578    2.5399   -2.1905 C   0  0  0  0  0
   10.7759    3.5803   -2.8236 C   0  0  0  0  0
   11.0685    3.9532   -4.1503 C   0  0  0  0  0
   12.0945    3.2915   -4.8592 C   0  0  0  0  0
   12.7845    2.2596   -4.2025 C   0  0  0  0  0
   12.4747    1.8694   -2.8910 C   0  0  0  0  0
   12.4353    3.6802   -6.2484 C   0  0  0  0  0
   12.3373    4.9991   -6.7088 C   0  0  0  0  0
   12.6754    5.3407   -8.0291 C   0  0  0  0  0
   12.5736    6.6615   -8.5025 C   0  0  0  0  0
   12.9338    6.9726   -9.8124 C   0  0  0  0  0
   13.3957    5.9678  -10.6541 C   0  0  0  0  0
   13.4880    4.6547  -10.1829 C   0  0  0  0  0
   13.1321    4.3181   -8.8833 C   0  0  0  0  0
   13.2324    3.0432   -8.4768 N   0  0  0  0  0
   12.8815    2.7571   -7.1964 C   0  0  0  0  0
   11.9834    6.0704   -0.3447 H   0  0  0  0  0
   13.6641    5.7537   -0.7250 H   0  0  0  0  0
   12.4916    5.8765   -2.0414 H   0  0  0  0  0
   13.1370    8.1858   -0.1503 H   0  0  0  0  0
   14.2732    7.7698   -2.9649 H   0  0  0  0  0
   15.1605    7.4043   -1.4761 H   0  0  0  0  0
   14.6694    9.0666   -1.8231 H   0  0  0  0  0
   11.8634    8.2459   -2.9426 H   0  0  0  0  0
   12.2460    9.6230   -1.9375 H   0  0  0  0  0
   10.6274    8.8522   -0.2068 H   0  0  0  0  0
    9.2761   10.8908   -3.1107 H   0  0  0  0  0
    9.6321    6.8408   -0.3176 H   0  0  0  0  0
    8.3253    4.9000   -3.0253 H   0  0  0  0  0
    8.2395    5.2257   -1.2893 H   0  0  0  0  0
    9.2564    3.5525    0.0814 H   0  0  0  0  0
   11.1862    1.6639   -0.1478 H   0  0  0  0  0
   10.5024    4.7510   -4.6223 H   0  0  0  0  0
   13.5991    1.7346   -4.6995 H   0  0  0  0  0
   13.0244    1.0583   -2.4218 H   0  0  0  0  0
   12.0058    5.7867   -6.0323 H   0  0  0  0  0
   12.2118    7.4529   -7.8501 H   0  0  0  0  0
   12.8545    7.9947  -10.1731 H   0  0  0  0  0
   13.6842    6.1981  -11.6763 H   0  0  0  0  0
   13.8490    3.8723  -10.8463 H   0  0  0  0  0
   12.9703    1.7017   -6.9547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315221

>  <PubChem CID>
118708056

>  <Formula>
C25H25N3O3

>  <Molecular Weight>
415.493000

>  <IUPAC Name>
(2S)-4-methyl-2-[[2-(6-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)CN1C=CC2=C1C=C(C=C2)C3=CC4=CC=CC=C4N=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)CN1C=CC2=C1C=C(C=C2)C3=CC4=CC=CC=C4N=C3

>  <InChI Std. ID>
InChI=1S/C25H25N3O3/c1-16(2)11-22(25(30)31)27-24(29)15-28-10-9-17-7-8-18(13-23(17)28)20-12-19-5-3-4-6-21(19)26-14-20/h3-10,12-14,16,22H,11,15H2,1-2H3,(H,27,29)(H,30,31)/t22-/m0/s1

>  <InChI Key>
AENWETPMVZWEED-QFIPXVFZSA-N

