
 CHEMBL3341972

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.8486   -1.4611    4.7607 C   0  0  0  0  0
    5.8465   -0.9409    3.3320 C   0  0  0  0  0
    6.2603    0.5290    3.2718 C   0  0  0  0  0
    6.2485    1.0536    1.8349 C   0  0  0  0  0
    6.7052    2.5121    1.7745 C   0  0  0  0  0
    6.6782    3.0455    0.3398 C   0  0  0  0  0
    7.1895    4.4573    0.2645 C   0  0  0  0  0
    6.4839    5.6521    0.3600 C   0  0  0  0  0
    7.4311    6.7185    0.2492 C   0  0  0  0  0
    8.6893    6.1432    0.0430 C   0  0  0  0  0
    8.5169    4.7724    0.0567 N   0  0  0  0  0
    9.5818    3.8053   -0.1248 C   0  0  0  0  0
    9.8464    6.9261   -0.1231 C   0  0  0  0  0
    9.7245    8.3163   -0.0529 C   0  0  0  0  0
    8.4882    8.9046    0.1765 C   0  0  0  0  0
    7.3385    8.1266    0.3306 C   0  0  0  0  0
    8.3676   10.6199    0.2767 Cl  0  0  0  0  0
    5.0400    5.7467    0.5682 C   0  0  0  0  0
    4.4808    5.0989    1.4547 O   0  0  0  0  0
    4.2141    6.5857   -0.3924 C   0  0  0  0  0
    3.7228    5.7685   -1.6011 C   0  0  0  0  0
    2.7369    4.6724   -1.1740 C   0  0  0  0  0
    3.0676    6.7109   -2.6230 C   0  0  0  0  0
    2.8519    6.0350   -3.9490 C   0  0  0  0  0
    3.7124    5.7768   -4.7731 O   0  0  0  0  0
    1.5703    5.6790   -4.1527 O   0  0  0  0  0
    5.5584   -2.5162    4.7806 H   0  0  0  0  0
    5.1416   -0.9024    5.3823 H   0  0  0  0  0
    6.8436   -1.3739    5.2088 H   0  0  0  0  0
    4.8446   -1.0648    2.9051 H   0  0  0  0  0
    6.5337   -1.5455    2.7287 H   0  0  0  0  0
    7.2646    0.6443    3.6975 H   0  0  0  0  0
    5.5783    1.1291    3.8865 H   0  0  0  0  0
    5.2371    0.9658    1.4199 H   0  0  0  0  0
    6.9091    0.4374    1.2129 H   0  0  0  0  0
    7.7177    2.5933    2.1886 H   0  0  0  0  0
    6.0590    3.1255    2.4140 H   0  0  0  0  0
    5.6528    3.0073   -0.0481 H   0  0  0  0  0
    7.2675    2.3946   -0.3170 H   0  0  0  0  0
   10.5500    4.2659    0.0782 H   0  0  0  0  0
    9.5414    3.4497   -1.1574 H   0  0  0  0  0
    9.4427    2.9773    0.5734 H   0  0  0  0  0
   10.8202    6.4774   -0.2914 H   0  0  0  0  0
   10.6113    8.9343   -0.1704 H   0  0  0  0  0
    6.3852    8.6072    0.5273 H   0  0  0  0  0
    4.8097    7.4362   -0.7365 H   0  0  0  0  0
    3.3683    7.0072    0.1647 H   0  0  0  0  0
    4.5844    5.2757   -2.0703 H   0  0  0  0  0
    1.8645    5.0997   -0.6680 H   0  0  0  0  0
    3.2065    3.9552   -0.4945 H   0  0  0  0  0
    2.3811    4.0999   -2.0364 H   0  0  0  0  0
    3.7022    7.5842   -2.8170 H   0  0  0  0  0
    2.1143    7.1030   -2.2484 H   0  0  0  0  0
    1.5811    5.2253   -5.0215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3341972

>  <PubChem CID>
49778909

>  <Formula>
C21H28ClNO3

>  <Molecular Weight>
377.909000

>  <IUPAC Name>
(3S)-5-(5-chloro-2-hexyl-1-methylindol-3-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Cl)C(=O)CC(C)CC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Cl)C(=O)C[C@H](C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1

>  <InChI Key>
XDSPQHGHALVRAI-AWEZNQCLSA-N

