
 CHEMBL3315216

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9510    7.2024   -3.4789 C   0  0  0  0  0
    1.5395    6.7463   -2.0788 C   0  0  0  0  0
    0.2882    5.8674   -2.1717 C   0  0  0  0  0
    2.6582    5.9733   -1.3535 C   0  0  0  0  0
    3.9559    6.7529   -1.0982 C   0  0  0  0  0
    3.7199    7.9172   -0.1332 C   0  0  0  0  0
    3.7700    7.8046    1.0897 O   0  0  0  0  0
    3.3880    9.0465   -0.8149 O   0  0  0  0  0
    3.0659   10.1919   -0.0222 C   0  0  0  0  0
    4.9362    5.8444   -0.4800 N   0  0  0  0  0
    6.1919    5.6457   -1.0221 C   0  0  0  0  0
    6.5268    6.1849   -2.0719 O   0  0  0  0  0
    7.0304    4.6227   -0.2735 C   0  0  0  0  0
    8.4701    4.8543   -0.3081 N   0  0  0  0  0
    9.2294    5.1027    0.8095 C   0  0  0  0  0
   10.5542    5.0903    0.4357 C   0  0  0  0  0
   10.6087    4.8402   -0.9623 C   0  0  0  0  0
    9.2935    4.7070   -1.4086 C   0  0  0  0  0
    9.0016    4.4747   -2.7570 C   0  0  0  0  0
   10.0664    4.4432   -3.6655 C   0  0  0  0  0
   11.4102    4.5594   -3.2699 C   0  0  0  0  0
   11.6671    4.7138   -1.8929 C   0  0  0  0  0
   12.4994    4.4766   -4.2870 C   0  0  0  0  0
   12.4010    3.4567   -5.2630 C   0  0  0  0  0
   13.3423    3.3082   -6.2750 C   0  0  0  0  0
   14.4376    4.1569   -6.3215 C   0  0  0  0  0
   14.6024    5.1683   -5.3673 C   0  0  0  0  0
   15.7420    5.9869   -5.4385 C   0  0  0  0  0
   15.9493    7.0129   -4.5232 C   0  0  0  0  0
   15.0002    7.2548   -3.5433 C   0  0  0  0  0
   13.8528    6.4587   -3.4716 C   0  0  0  0  0
   13.6269    5.3651   -4.3486 C   0  0  0  0  0
    2.8049    7.8847   -3.4470 H   0  0  0  0  0
    1.1286    7.7387   -3.9655 H   0  0  0  0  0
    2.2183    6.3494   -4.1117 H   0  0  0  0  0
    1.2716    7.6321   -1.4914 H   0  0  0  0  0
    0.4919    4.9420   -2.7211 H   0  0  0  0  0
   -0.5229    6.3947   -2.6844 H   0  0  0  0  0
   -0.0699    5.5964   -1.1728 H   0  0  0  0  0
    2.8997    5.0716   -1.9332 H   0  0  0  0  0
    2.2671    5.6150   -0.3908 H   0  0  0  0  0
    4.3760    7.1439   -2.0289 H   0  0  0  0  0
    3.4280   11.0789   -0.5492 H   0  0  0  0  0
    3.5266   10.1717    0.9697 H   0  0  0  0  0
    1.9785   10.2617    0.0699 H   0  0  0  0  0
    4.7755    5.6156    0.4958 H   0  0  0  0  0
    6.8497    3.6331   -0.7080 H   0  0  0  0  0
    6.7267    4.5857    0.7788 H   0  0  0  0  0
    8.7756    5.2525    1.7809 H   0  0  0  0  0
   11.3970    5.2508    1.0952 H   0  0  0  0  0
    7.9815    4.3741   -3.1144 H   0  0  0  0  0
    9.8181    4.3269   -4.7197 H   0  0  0  0  0
   12.6884    4.7612   -1.5259 H   0  0  0  0  0
   11.5679    2.7556   -5.2374 H   0  0  0  0  0
   13.2225    2.5274   -7.0214 H   0  0  0  0  0
   15.1678    4.0231   -7.1166 H   0  0  0  0  0
   16.4877    5.8257   -6.2147 H   0  0  0  0  0
   16.8436    7.6279   -4.5839 H   0  0  0  0  0
   15.1426    8.0641   -2.8318 H   0  0  0  0  0
   13.1227    6.7148   -2.7084 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  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 10  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315216

>  <PubChem CID>
118708051

>  <Formula>
C27H28N2O3

>  <Molecular Weight>
428.532000

>  <IUPAC Name>
methyl (2S)-4-methyl-2-[[2-(5-naphthalen-1-ylindol-1-yl)acetyl]amino]pentanoate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CC(C(=O)OC)NC(=O)CN1C=CC2=C1C=CC(=C2)C3=CC=CC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)OC)NC(=O)CN1C=CC2=C1C=CC(=C2)C3=CC=CC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C27H28N2O3/c1-18(2)15-24(27(31)32-3)28-26(30)17-29-14-13-21-16-20(11-12-25(21)29)23-10-6-8-19-7-4-5-9-22(19)23/h4-14,16,18,24H,15,17H2,1-3H3,(H,28,30)/t24-/m0/s1

>  <InChI Key>
AXHVLXSWTXVPKP-DEOSSOPVSA-N

