
 CHEMBL2332560

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.7409    0.2591    6.4758 C   0  0  0  0  0
    5.5797    0.2717    4.9638 C   0  0  0  0  0
    6.0561    1.5939    4.3646 C   0  0  0  0  0
    5.8676    1.6253    2.8464 C   0  0  0  0  0
    6.4014    2.9325    2.2585 C   0  0  0  0  0
    6.1564    3.0210    0.7446 C   0  0  0  0  0
    6.7587    4.2943    0.1802 C   0  0  0  0  0
    8.1712    4.3516    0.1012 C   0  0  0  0  0
    8.8569    5.5231   -0.1911 C   0  0  0  0  0
    8.1555    6.7099   -0.3654 C   0  0  0  0  0
    6.7490    6.6975   -0.3254 C   0  0  0  0  0
    6.0573    5.4857   -0.1512 C   0  0  0  0  0
    4.7008    5.7759   -0.3956 N   0  0  0  0  0
    4.5525    7.1526   -0.2869 C   0  0  0  0  0
    5.7912    7.7359   -0.3634 C   0  0  0  0  0
    3.6901    4.8730   -0.8124 C   0  0  0  0  0
    3.9773    3.7365   -1.1724 O   0  0  0  0  0
    2.2917    5.4299   -0.9360 C   0  0  0  0  0
    2.0775    6.0383   -2.3208 C   0  0  0  0  0
    0.6876    6.6415   -2.4673 C   0  0  0  0  0
    0.5521    7.2997   -3.8103 C   0  0  0  0  0
    0.8627    8.4483   -4.0827 O   0  0  0  0  0
    0.0830    6.4651   -4.7562 O   0  0  0  0  0
    5.4060   -0.6989    6.8853 H   0  0  0  0  0
    5.1466    1.0530    6.9397 H   0  0  0  0  0
    6.7880    0.4033    6.7606 H   0  0  0  0  0
    4.5259    0.1051    4.7124 H   0  0  0  0  0
    6.1521   -0.5584    4.5338 H   0  0  0  0  0
    7.1150    1.7446    4.6080 H   0  0  0  0  0
    5.5005    2.4241    4.8179 H   0  0  0  0  0
    4.8033    1.5160    2.6062 H   0  0  0  0  0
    6.3931    0.7780    2.3897 H   0  0  0  0  0
    7.4731    3.0102    2.4798 H   0  0  0  0  0
    5.9165    3.7840    2.7537 H   0  0  0  0  0
    5.0808    2.9730    0.5903 H   0  0  0  0  0
    6.5923    2.1563    0.2296 H   0  0  0  0  0
    8.7523    3.4536    0.3098 H   0  0  0  0  0
    9.9428    5.5232   -0.2290 H   0  0  0  0  0
    8.6920    7.6414   -0.5210 H   0  0  0  0  0
    3.5827    7.6281   -0.2931 H   0  0  0  0  0
    5.9891    8.7990   -0.4174 H   0  0  0  0  0
    2.0661    6.1305   -0.1266 H   0  0  0  0  0
    1.5974    4.5912   -0.7947 H   0  0  0  0  0
    2.2291    5.2667   -3.0874 H   0  0  0  0  0
    2.8337    6.8057   -2.5251 H   0  0  0  0  0
    0.5031    7.4025   -1.7018 H   0  0  0  0  0
   -0.0932    5.8824   -2.3540 H   0  0  0  0  0
    0.0837    7.0029   -5.5764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  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  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2332560

>  <PubChem CID>
49800562

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

>  <IUPAC Name>
5-(7-hexylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC=CC2=C1N(C=C2)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC=CC2=C1N(C=C2)C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25NO3/c1-2-3-4-5-8-15-9-6-10-16-13-14-20(19(15)16)17(21)11-7-12-18(22)23/h6,9-10,13-14H,2-5,7-8,11-12H2,1H3,(H,22,23)

>  <InChI Key>
YBBHHYAOEVVQMA-UHFFFAOYSA-N

