
 CHEMBL3115781

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.8208   -0.4921    4.9320 C   0  0  0  0  0
    3.8287   -0.0277    3.4844 C   0  0  0  0  0
    4.7170    1.2019    3.2944 C   0  0  0  0  0
    4.6652    1.7055    1.8514 C   0  0  0  0  0
    5.5953    2.9030    1.6416 C   0  0  0  0  0
    5.4296    3.4879    0.2370 C   0  0  0  0  0
    6.3262    4.6685   -0.0048 C   0  0  0  0  0
    5.9018    5.9745   -0.1780 C   0  0  0  0  0
    7.0245    6.8262   -0.1226 C   0  0  0  0  0
    7.1810    8.2256   -0.1859 C   0  0  0  0  0
    8.4567    8.7846   -0.0745 C   0  0  0  0  0
    9.5682    7.9695    0.0987 C   0  0  0  0  0
    9.4344    6.5795    0.1634 C   0  0  0  0  0
    8.1455    6.0173    0.0582 C   0  0  0  0  0
    7.7271    4.6772    0.0275 N   0  0  0  0  0
    8.6291    3.5894    0.0550 C   0  0  0  0  0
    9.6380    3.6562    0.7514 O   0  0  0  0  0
    8.3720    2.4593   -0.9184 C   0  0  0  0  0
    9.1608    2.5456   -2.2600 C   0  0  0  0  0
    8.6985    3.7741   -3.0661 C   0  0  0  0  0
   10.6755    2.6504   -2.0059 C   0  0  0  0  0
    8.8431    1.2423   -3.0421 C   0  0  0  0  0
    9.4586    1.1464   -4.4146 C   0  0  0  0  0
    8.9876    1.5896   -5.4475 O   0  0  0  0  0
   10.6414    0.5047   -4.4151 O   0  0  0  0  0
    3.1942   -1.3831    5.0404 H   0  0  0  0  0
    3.4205    0.2857    5.5900 H   0  0  0  0  0
    4.8309   -0.7431    5.2704 H   0  0  0  0  0
    2.8020    0.2004    3.1755 H   0  0  0  0  0
    4.1856   -0.8442    2.8458 H   0  0  0  0  0
    5.7506    0.9536    3.5644 H   0  0  0  0  0
    4.3891    2.0009    3.9708 H   0  0  0  0  0
    3.6349    1.9884    1.6034 H   0  0  0  0  0
    4.9525    0.8986    1.1662 H   0  0  0  0  0
    6.6311    2.5867    1.8097 H   0  0  0  0  0
    5.3761    3.6775    2.3874 H   0  0  0  0  0
    4.3884    3.8253    0.1342 H   0  0  0  0  0
    5.5407    2.7210   -0.5304 H   0  0  0  0  0
    4.8688    6.2907   -0.2560 H   0  0  0  0  0
    6.3156    8.8692   -0.3164 H   0  0  0  0  0
    8.5783    9.8639   -0.1220 H   0  0  0  0  0
   10.5569    8.4145    0.1834 H   0  0  0  0  0
   10.3166    5.9579    0.2918 H   0  0  0  0  0
    7.3178    2.3551   -1.1522 H   0  0  0  0  0
    8.6464    1.5372   -0.3873 H   0  0  0  0  0
    7.6198    3.7410   -3.2533 H   0  0  0  0  0
    9.2057    3.8373   -4.0344 H   0  0  0  0  0
    8.9219    4.7077   -2.5417 H   0  0  0  0  0
   11.0358    1.8025   -1.4134 H   0  0  0  0  0
   10.9345    3.5708   -1.4729 H   0  0  0  0  0
   11.2405    2.6696   -2.9438 H   0  0  0  0  0
    7.7590    1.1309   -3.1782 H   0  0  0  0  0
    9.1559    0.3613   -2.4665 H   0  0  0  0  0
   10.9270    0.5288   -5.3527 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 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  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
 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 44  1  0  0  0
 18 45  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115781

>  <PubChem CID>
49800286

>  <Formula>
C21H29NO3

>  <Molecular Weight>
343.467000

>  <IUPAC Name>
5-(2-hexylindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C21H29NO3/c1-4-5-6-7-11-17-13-16-10-8-9-12-18(16)22(17)19(23)14-21(2,3)15-20(24)25/h8-10,12-13H,4-7,11,14-15H2,1-3H3,(H,24,25)

>  <InChI Key>
XKHYPQSHHZQKBQ-UHFFFAOYSA-N

