
 CHEMBL325161

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.0245   -0.1334    2.1285 C   0  0  0  0  0
    3.5527    1.2673    2.4682 C   0  0  0  0  0
    4.2918    2.2033    1.6698 O   0  0  0  0  0
    3.5781    2.9717    0.7918 C   0  0  0  0  0
    2.3599    2.9288    0.6618 O   0  0  0  0  0
    4.5099    3.9010   -0.0219 C   0  0  0  0  0
    4.1303    5.3629    0.1697 C   0  0  0  0  0
    4.6731    6.1427    1.2054 C   0  0  0  0  0
    4.3037    7.4800    1.3604 C   0  0  0  0  0
    3.3704    8.0504    0.4986 C   0  0  0  0  0
    2.8050    7.2851   -0.5185 C   0  0  0  0  0
    3.1819    5.9510   -0.6830 C   0  0  0  0  0
    5.9278    3.6841    0.2633 N   0  0  0  0  0
    6.9006    3.7327   -0.7075 C   0  0  0  0  0
    6.6587    3.9308   -1.8946 O   0  0  0  0  0
    8.3288    3.6194   -0.1493 C   0  0  0  0  0
    9.2860    3.1090   -1.2344 C   0  0  0  0  0
   10.6887    2.8140   -0.7709 C   0  0  0  0  0
   11.2319    2.9665    0.4916 C   0  0  0  0  0
   12.5481    2.5931    0.4501 N   0  0  0  0  0
   12.8830    2.1755   -0.8145 C   0  0  0  0  0
   14.1019    1.7018   -1.3134 C   0  0  0  0  0
   14.1506    1.3347   -2.6609 C   0  0  0  0  0
   13.0250    1.4407   -3.4741 C   0  0  0  0  0
   11.8156    1.9220   -2.9593 C   0  0  0  0  0
   11.7386    2.2977   -1.6022 C   0  0  0  0  0
    8.7149    4.9526    0.3309 N   0  0  0  0  0
    8.4864    5.3451    1.6293 C   0  0  0  0  0
    7.8614    4.6427    2.4200 O   0  0  0  0  0
    9.0236    6.6626    2.0591 C   0  0  0  0  0
    8.6765    7.1699    3.3127 C   0  0  0  0  0
    9.2054    8.3943    3.7511 C   0  0  0  0  0
    8.8847    8.9314    5.0105 C   0  0  0  0  0
    9.4224   10.1525    5.4139 C   0  0  0  0  0
   10.2794   10.8414    4.5632 C   0  0  0  0  0
   10.6010   10.3023    3.3144 C   0  0  0  0  0
   10.0834    9.0861    2.8896 C   0  0  0  0  0
   10.4343    8.6007    1.6863 N   0  0  0  0  0
    9.9139    7.4074    1.3018 C   0  0  0  0  0
    3.5052   -0.8782    2.7382 H   0  0  0  0  0
    5.1023   -0.2293    2.2972 H   0  0  0  0  0
    3.8459   -0.3551    1.0712 H   0  0  0  0  0
    3.7697    1.4890    3.5178 H   0  0  0  0  0
    2.4699    1.3439    2.3283 H   0  0  0  0  0
    4.3564    3.6238   -1.0730 H   0  0  0  0  0
    5.3929    5.7205    1.9022 H   0  0  0  0  0
    4.7424    8.0752    2.1570 H   0  0  0  0  0
    3.0793    9.0900    0.6225 H   0  0  0  0  0
    2.0678    7.7257   -1.1847 H   0  0  0  0  0
    2.7238    5.3691   -1.4809 H   0  0  0  0  0
    6.2167    3.6462    1.2384 H   0  0  0  0  0
    8.3157    2.9160    0.6929 H   0  0  0  0  0
    9.3453    3.8405   -2.0519 H   0  0  0  0  0
    8.8730    2.1882   -1.6679 H   0  0  0  0  0
   10.8015    3.3128    1.4221 H   0  0  0  0  0
   13.1848    2.6124    1.2346 H   0  0  0  0  0
   14.9802    1.6176   -0.6820 H   0  0  0  0  0
   15.0818    0.9596   -3.0792 H   0  0  0  0  0
   13.0834    1.1473   -4.5193 H   0  0  0  0  0
   10.9445    1.9999   -3.6030 H   0  0  0  0  0
    8.9680    5.6254   -0.3802 H   0  0  0  0  0
    8.0019    6.6066    3.9544 H   0  0  0  0  0
    8.2163    8.3999    5.6845 H   0  0  0  0  0
    9.1726   10.5647    6.3885 H   0  0  0  0  0
   10.7021   11.7960    4.8661 H   0  0  0  0  0
   11.2755   10.8445    2.6556 H   0  0  0  0  0
   10.2826    7.0733    0.3376 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 53  1  0  0  0
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 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325161

>  <PubChem CID>
15104632

>  <Formula>
C31H28N4O4

>  <Molecular Weight>
520.589000

>  <IUPAC Name>
ethyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]-2-phenylacetate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C(C1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC5=CC=CC=C5N=C4

>  <Isomeric SMILES>
CCOC(=O)[C@@H](C1=CC=CC=C1)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC5=CC=CC=C5N=C4

>  <InChI Std. ID>
InChI=1S/C31H28N4O4/c1-2-39-31(38)28(20-10-4-3-5-11-20)35-30(37)27(17-22-18-33-26-15-9-7-13-24(22)26)34-29(36)23-16-21-12-6-8-14-25(21)32-19-23/h3-16,18-19,27-28,33H,2,17H2,1H3,(H,34,36)(H,35,37)/t27-,28-/m1/s1

>  <InChI Key>
BNTFCCSMRNSBKQ-VSGBNLITSA-N

