
 CHEMBL3315220

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.3738    2.1714    2.6714 C   0  0  0  0  0
    5.4066    3.3057    2.6204 C   0  0  0  0  0
    6.7969    2.7120    2.8529 C   0  0  0  0  0
    5.2567    4.0581    1.2780 C   0  0  0  0  0
    6.1455    5.2895    1.0399 C   0  0  0  0  0
    5.8995    6.3891    2.0751 C   0  0  0  0  0
    6.6570    6.6245    3.0116 O   0  0  0  0  0
    4.7589    7.0768    1.7944 O   0  0  0  0  0
    4.5238    8.1925    2.6548 C   0  0  0  0  0
    7.5751    4.9929    1.0192 N   0  0  0  0  0
    8.1701    4.2732    0.0087 C   0  0  0  0  0
    7.5425    3.8272   -0.9479 O   0  0  0  0  0
    9.6547    4.0525    0.1885 C   0  0  0  0  0
   10.4343    4.9824   -0.6072 N   0  0  0  0  0
   10.9430    6.1653   -0.1319 C   0  0  0  0  0
   11.7053    6.7253   -1.1308 C   0  0  0  0  0
   11.6507    5.8573   -2.2549 C   0  0  0  0  0
   10.8174    4.7907   -1.9189 C   0  0  0  0  0
   10.5012    3.7832   -2.8407 C   0  0  0  0  0
   11.0512    3.8714   -4.1281 C   0  0  0  0  0
   11.9376    4.8939   -4.4964 C   0  0  0  0  0
   12.2287    5.8902   -3.5400 C   0  0  0  0  0
   12.5106    4.9863   -5.8650 C   0  0  0  0  0
   12.3789    6.2198   -6.5423 C   0  0  0  0  0
   12.8946    6.4165   -7.8180 C   0  0  0  0  0
   13.5382    5.3713   -8.4661 C   0  0  0  0  0
   13.6783    4.1214   -7.8493 C   0  0  0  0  0
   14.3176    3.0831   -8.5484 C   0  0  0  0  0
   14.4848    1.8259   -7.9749 C   0  0  0  0  0
   14.0369    1.5995   -6.6831 C   0  0  0  0  0
   13.4113    2.6280   -5.9701 C   0  0  0  0  0
   13.1834    3.9100   -6.5329 C   0  0  0  0  0
    3.3573    2.5620    2.5591 H   0  0  0  0  0
    4.4225    1.6403    3.6277 H   0  0  0  0  0
    4.5480    1.4423    1.8720 H   0  0  0  0  0
    5.1845    3.9947    3.4442 H   0  0  0  0  0
    7.1388    2.1417    1.9827 H   0  0  0  0  0
    6.7954    2.0351    3.7146 H   0  0  0  0  0
    7.5318    3.4904    3.0737 H   0  0  0  0  0
    4.2111    4.3854    1.1951 H   0  0  0  0  0
    5.4102    3.3437    0.4592 H   0  0  0  0  0
    5.9129    5.7114    0.0534 H   0  0  0  0  0
    3.6551    8.7375    2.2741 H   0  0  0  0  0
    5.3819    8.8728    2.6525 H   0  0  0  0  0
    4.3040    7.8487    3.6698 H   0  0  0  0  0
    8.1336    5.3942    1.7681 H   0  0  0  0  0
    9.9121    3.0290   -0.1013 H   0  0  0  0  0
    9.9457    4.1728    1.2382 H   0  0  0  0  0
   10.7331    6.5110    0.8718 H   0  0  0  0  0
   12.2432    7.6620   -1.0651 H   0  0  0  0  0
    9.8242    2.9720   -2.5891 H   0  0  0  0  0
   10.7646    3.1140   -4.8565 H   0  0  0  0  0
   12.8955    6.7114   -3.7904 H   0  0  0  0  0
   11.8563    7.0486   -6.0665 H   0  0  0  0  0
   12.7888    7.3810   -8.3066 H   0  0  0  0  0
   13.9312    5.5412   -9.4658 H   0  0  0  0  0
   14.6906    3.2475   -9.5570 H   0  0  0  0  0
   14.9723    1.0320   -8.5333 H   0  0  0  0  0
   14.1718    0.6248   -6.2210 H   0  0  0  0  0
   13.1037    2.4093   -4.9509 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>
CHEMBL3315220

>  <PubChem CID>
118708055

>  <Formula>
C27H28N2O3

>  <Molecular Weight>
428.532000

>  <IUPAC Name>
methyl (2R)-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-/m1/s1

>  <InChI Key>
AXHVLXSWTXVPKP-XMMPIXPASA-N

