
 CHEMBL3115796

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.7981    0.5937    1.4145 C   0  0  0  0  0
    2.1495    0.4450    0.7343 C   0  0  0  0  0
    2.8145    1.8021    0.5014 C   0  0  0  0  0
    4.1956    1.6367   -0.1339 C   0  0  0  0  0
    4.8583    2.9649   -0.3672 C   0  0  0  0  0
    5.8975    3.4073    0.3572 C   0  0  0  0  0
    6.4887    4.6698    0.0954 C   0  0  0  0  0
    5.8837    5.8766   -0.2003 C   0  0  0  0  0
    6.8546    6.8969   -0.1276 C   0  0  0  0  0
    6.7925    8.2980   -0.2713 C   0  0  0  0  0
    7.9524    9.0617   -0.1231 C   0  0  0  0  0
    9.1639    8.4462    0.1623 C   0  0  0  0  0
    9.2463    7.0580    0.3099 C   0  0  0  0  0
    8.0734    6.2864    0.1735 C   0  0  0  0  0
    7.8683    4.8936    0.2262 N   0  0  0  0  0
    8.9249    3.9554    0.3676 C   0  0  0  0  0
    9.9578    4.2835    0.9431 O   0  0  0  0  0
    8.7881    2.6215   -0.3280 C   0  0  0  0  0
    8.9184    2.7617   -1.8421 C   0  0  0  0  0
    8.8570    1.4019   -2.5268 C   0  0  0  0  0
    9.1231    1.5387   -3.9973 C   0  0  0  0  0
    8.2986    1.8005   -4.8564 O   0  0  0  0  0
   10.4233    1.3849   -4.3065 O   0  0  0  0  0
    0.3413   -0.3891    1.5678 H   0  0  0  0  0
    0.1157    1.1951    0.8058 H   0  0  0  0  0
    0.9027    1.0751    2.3922 H   0  0  0  0  0
    2.0167   -0.0725   -0.2230 H   0  0  0  0  0
    2.7955   -0.1851    1.3567 H   0  0  0  0  0
    2.9093    2.3320    1.4578 H   0  0  0  0  0
    2.1761    2.4183   -0.1443 H   0  0  0  0  0
    4.1067    1.1197   -1.0970 H   0  0  0  0  0
    4.8226    1.0021    0.5047 H   0  0  0  0  0
    4.4575    3.5596   -1.1864 H   0  0  0  0  0
    6.2733    2.8090    1.1850 H   0  0  0  0  0
    4.8230    6.0228   -0.3627 H   0  0  0  0  0
    5.8468    8.7851   -0.4918 H   0  0  0  0  0
    7.9047   10.1422   -0.2315 H   0  0  0  0  0
   10.0632    9.0481    0.2722 H   0  0  0  0  0
   10.2078    6.6007    0.5272 H   0  0  0  0  0
    7.8921    2.0753   -0.0442 H   0  0  0  0  0
    9.6152    1.9980    0.0388 H   0  0  0  0  0
    9.8661    3.2604   -2.0839 H   0  0  0  0  0
    8.1273    3.4089   -2.2396 H   0  0  0  0  0
    7.8711    0.9404   -2.3988 H   0  0  0  0  0
    9.5860    0.7046   -2.0978 H   0  0  0  0  0
   10.4611    1.5228   -5.2765 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  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  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 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115796

>  <PubChem CID>
66644266

>  <Formula>
C19H23NO3

>  <Molecular Weight>
313.397000

>  <IUPAC Name>
5-[2-[(E)-hex-1-enyl]indol-1-yl]-5-oxopentanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC=CC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCC/C=C/C1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H23NO3/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)20(16)18(21)12-8-13-19(22)23/h5-7,9-11,14H,2-4,8,12-13H2,1H3,(H,22,23)/b10-5+

>  <InChI Key>
KFAKVJYNJGOCJA-BJMVGYQFSA-N

