
 CHEMBL3115779

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.6767    1.3173    7.4878 C   0  0  0  0  0
    4.9645    1.6864    6.0397 C   0  0  0  0  0
    6.4433    1.4958    5.6977 C   0  0  0  0  0
    6.7628    1.7380    4.2192 C   0  0  0  0  0
    6.6178    3.2006    3.7877 C   0  0  0  0  0
    6.9876    3.3757    2.3097 C   0  0  0  0  0
    6.7458    4.7824    1.8297 C   0  0  0  0  0
    5.6146    5.2147    1.1742 C   0  0  0  0  0
    5.7446    6.5902    0.9183 C   0  0  0  0  0
    4.8756    7.5200    0.3079 C   0  0  0  0  0
    5.2349    8.8633    0.2258 C   0  0  0  0  0
    6.4463    9.2830    0.7450 C   0  0  0  0  0
    7.3310    8.3731    1.3378 C   0  0  0  0  0
    6.9876    7.0032    1.4207 C   0  0  0  0  0
    7.6441    5.8619    1.9448 N   0  0  0  0  0
    8.9580    5.7553    2.4904 C   0  0  0  0  0
    9.3232    4.7028    3.0033 O   0  0  0  0  0
    9.8679    6.9500    2.3726 C   0  0  0  0  0
   11.2622    6.6474    2.9250 C   0  0  0  0  0
   11.2200    6.6096    4.4287 C   0  0  0  0  0
   10.5301    7.3136    5.1484 O   0  0  0  0  0
   12.0749    5.7165    4.9546 O   0  0  0  0  0
    3.6104    1.4363    7.7048 H   0  0  0  0  0
    5.2370    1.9594    8.1747 H   0  0  0  0  0
    4.9489    0.2764    7.6906 H   0  0  0  0  0
    4.6654    2.7271    5.8768 H   0  0  0  0  0
    4.3472    1.0624    5.3831 H   0  0  0  0  0
    6.7325    0.4659    5.9425 H   0  0  0  0  0
    7.0589    2.1532    6.3232 H   0  0  0  0  0
    6.1188    1.1025    3.5989 H   0  0  0  0  0
    7.7951    1.4155    4.0350 H   0  0  0  0  0
    7.2530    3.8351    4.4170 H   0  0  0  0  0
    5.5858    3.5357    3.9442 H   0  0  0  0  0
    6.3541    2.7028    1.7145 H   0  0  0  0  0
    8.0100    3.0444    2.1058 H   0  0  0  0  0
    4.7622    4.5943    0.9263 H   0  0  0  0  0
    3.9183    7.1912   -0.0863 H   0  0  0  0  0
    4.5581    9.5785   -0.2336 H   0  0  0  0  0
    6.7158   10.3362    0.6975 H   0  0  0  0  0
    8.2531    8.7819    1.7271 H   0  0  0  0  0
    9.4456    7.7772    2.9448 H   0  0  0  0  0
    9.9671    7.2136    1.3141 H   0  0  0  0  0
   11.9635    7.4382    2.6365 H   0  0  0  0  0
   11.6423    5.6961    2.5367 H   0  0  0  0  0
   11.8984    5.7562    5.9177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115779

>  <PubChem CID>
68751567

>  <Formula>
C18H23NO3

>  <Molecular Weight>
301.386000

>  <IUPAC Name>
4-(2-hexylindol-1-yl)-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H23NO3/c1-2-3-4-5-9-15-13-14-8-6-7-10-16(14)19(15)17(20)11-12-18(21)22/h6-8,10,13H,2-5,9,11-12H2,1H3,(H,21,22)

>  <InChI Key>
JCLFOJPAUXHVQB-UHFFFAOYSA-N

