
 CHEMBL3341973

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.4512   -0.6228    5.2589 C   0  0  0  0  0
    4.2804   -0.0817    3.8486 C   0  0  0  0  0
    5.1956    1.1154    3.5915 C   0  0  0  0  0
    5.0027    1.6656    2.1774 C   0  0  0  0  0
    5.9252    2.8569    1.9085 C   0  0  0  0  0
    5.7070    3.4131    0.4994 C   0  0  0  0  0
    6.5395    4.6292    0.2073 C   0  0  0  0  0
    6.0368    5.8852   -0.0851 C   0  0  0  0  0
    7.0989    6.8123   -0.0883 C   0  0  0  0  0
    8.2662    6.0970    0.1765 C   0  0  0  0  0
    7.9346    4.7363    0.2917 N   0  0  0  0  0
    8.8965    3.7288    0.5204 C   0  0  0  0  0
    9.8574    3.9669    1.2450 O   0  0  0  0  0
    8.7757    2.4577   -0.2870 C   0  0  0  0  0
    9.5551    2.5258   -1.6160 C   0  0  0  0  0
   11.0609    2.7064   -1.3835 C   0  0  0  0  0
    9.2902    1.2443   -2.4236 C   0  0  0  0  0
    9.7417    1.3758   -3.8515 C   0  0  0  0  0
    9.1857    2.0228   -4.7227 O   0  0  0  0  0
   10.8888    0.7194   -4.1019 O   0  0  0  0  0
    9.5163    6.7506    0.2369 C   0  0  0  0  0
    9.5542    8.1350    0.0464 C   0  0  0  0  0
    8.3966    8.8602   -0.2041 C   0  0  0  0  0
    7.1621    8.2081   -0.2745 C   0  0  0  0  0
   11.0678    8.9549    0.1166 Cl  0  0  0  0  0
    3.7906   -1.4809    5.4178 H   0  0  0  0  0
    4.2026    0.1396    6.0041 H   0  0  0  0  0
    5.4813   -0.9503    5.4319 H   0  0  0  0  0
    3.2342    0.2102    3.7004 H   0  0  0  0  0
    4.4998   -0.8786    3.1286 H   0  0  0  0  0
    6.2412    0.8153    3.7310 H   0  0  0  0  0
    4.9850    1.9041    4.3241 H   0  0  0  0  0
    3.9579    1.9715    2.0437 H   0  0  0  0  0
    5.2048    0.8747    1.4447 H   0  0  0  0  0
    6.9647    2.5408    2.0450 H   0  0  0  0  0
    5.7358    3.6441    2.6494 H   0  0  0  0  0
    4.6490    3.6993    0.4142 H   0  0  0  0  0
    5.8433    2.6460   -0.2667 H   0  0  0  0  0
    4.9875    6.1219   -0.2158 H   0  0  0  0  0
    7.7419    2.2060   -0.4946 H   0  0  0  0  0
    9.1599    1.6396    0.3361 H   0  0  0  0  0
    9.1996    3.3919   -2.1895 H   0  0  0  0  0
   11.4655    1.8993   -0.7632 H   0  0  0  0  0
   11.2770    3.6580   -0.8886 H   0  0  0  0  0
   11.6118    2.7142   -2.3291 H   0  0  0  0  0
    8.2182    1.0134   -2.4569 H   0  0  0  0  0
    9.7751    0.3759   -1.9612 H   0  0  0  0  0
   11.0820    0.9165   -5.0420 H   0  0  0  0  0
   10.4326    6.2000    0.4293 H   0  0  0  0  0
    8.4420    9.9365   -0.3473 H   0  0  0  0  0
    6.2573    8.7780   -0.4683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3341973

>  <PubChem CID>
49802316

>  <Formula>
C20H26ClNO3

>  <Molecular Weight>
363.882000

>  <IUPAC Name>
(3S)-5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=C(C=C2)Cl

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(N1C(=O)C[C@H](C)CC(=O)O)C=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)/t14-/m0/s1

>  <InChI Key>
HIVUMAXJGBETMO-AWEZNQCLSA-N

