
 CHEMBL3315219

 57 60  0  0  0  0  0  0  0  0999 V2000
   12.6098   -1.2160    4.2491 C   0  0  0  0  0
   13.7570   -0.4318    3.6113 C   0  0  0  0  0
   14.6200   -1.3778    2.7700 C   0  0  0  0  0
   13.2611    0.7355    2.7340 C   0  0  0  0  0
   12.4621    1.8147    3.4751 C   0  0  0  0  0
   13.3042    2.5066    4.5427 C   0  0  0  0  0
   14.2724    3.2216    4.3416 O   0  0  0  0  0
   12.8229    2.3436    5.7914 O   0  0  0  0  0
   12.0455    2.8753    2.5537 N   0  0  0  0  0
   10.8581    2.8231    1.8652 C   0  0  0  0  0
   10.0876    1.8687    1.9681 O   0  0  0  0  0
   10.4622    4.0613    1.0866 C   0  0  0  0  0
   11.5640    4.7610    0.4428 N   0  0  0  0  0
   12.1822    5.8701    0.9668 C   0  0  0  0  0
   13.0854    6.3279    0.0366 C   0  0  0  0  0
   13.0149    5.4686   -1.0925 C   0  0  0  0  0
   12.0847    4.4698   -0.8021 C   0  0  0  0  0
   11.8203    3.4277   -1.7016 C   0  0  0  0  0
   12.5254    3.4100   -2.9163 C   0  0  0  0  0
   13.4346    4.4170   -3.2739 C   0  0  0  0  0
   13.6685    5.4500   -2.3416 C   0  0  0  0  0
   14.1956    4.3831   -4.5528 C   0  0  0  0  0
   15.5994    4.5335   -4.4750 C   0  0  0  0  0
   16.4039    4.5242   -5.6082 C   0  0  0  0  0
   15.8286    4.3361   -6.8573 C   0  0  0  0  0
   14.4455    4.1660   -6.9908 C   0  0  0  0  0
   13.9058    3.9573   -8.2723 C   0  0  0  0  0
   12.5360    3.7917   -8.4575 C   0  0  0  0  0
   11.6866    3.8562   -7.3645 C   0  0  0  0  0
   12.2086    4.0745   -6.0846 C   0  0  0  0  0
   13.6008    4.2050   -5.8462 C   0  0  0  0  0
   12.0425   -0.5958    4.9492 H   0  0  0  0  0
   12.9938   -2.0724    4.8146 H   0  0  0  0  0
   11.9183   -1.5969    3.4902 H   0  0  0  0  0
   14.3897   -0.0347    4.4145 H   0  0  0  0  0
   14.0458   -1.8115    1.9439 H   0  0  0  0  0
   15.0076   -2.2001    3.3810 H   0  0  0  0  0
   15.4782   -0.8470    2.3446 H   0  0  0  0  0
   12.6464    0.3348    1.9166 H   0  0  0  0  0
   14.1302    1.2049    2.2523 H   0  0  0  0  0
   11.5637    1.3904    3.9348 H   0  0  0  0  0
   13.3913    2.9183    6.3465 H   0  0  0  0  0
   12.7275    3.5997    2.3436 H   0  0  0  0  0
    9.9714    4.7607    1.7724 H   0  0  0  0  0
    9.7441    3.7881    0.3067 H   0  0  0  0  0
   11.9242    6.2534    1.9461 H   0  0  0  0  0
   13.7248    7.1941    0.1489 H   0  0  0  0  0
   11.1078    2.6410   -1.4722 H   0  0  0  0  0
   12.3507    2.5750   -3.5939 H   0  0  0  0  0
   14.3729    6.2455   -2.5721 H   0  0  0  0  0
   16.0808    4.6550   -3.5059 H   0  0  0  0  0
   17.4781    4.6559   -5.5149 H   0  0  0  0  0
   16.4748    4.3246   -7.7321 H   0  0  0  0  0
   14.5555    3.9173   -9.1445 H   0  0  0  0  0
   12.1384    3.6227   -9.4543 H   0  0  0  0  0
   10.6146    3.7413   -7.5011 H   0  0  0  0  0
   11.4987    4.1451   -5.2646 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 49  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  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
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315219

>  <PubChem CID>
118708054

>  <Formula>
C26H26N2O3

>  <Molecular Weight>
414.505000

>  <IUPAC Name>
(2R)-4-methyl-2-[[2-(5-naphthalen-1-ylindol-1-yl)acetyl]amino]pentanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C26H26N2O3/c1-17(2)14-23(26(30)31)27-25(29)16-28-13-12-20-15-19(10-11-24(20)28)22-9-5-7-18-6-3-4-8-21(18)22/h3-13,15,17,23H,14,16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m1/s1

>  <InChI Key>
AFTDNGSNOSIHDJ-HSZRJFAPSA-N

