
 CHEMBL3311229

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.5611    0.8164    1.1975 C   0  0  0  0  0
    1.9359    0.6169    0.5803 C   0  0  0  0  0
    2.6401    1.9516    0.3341 C   0  0  0  0  0
    4.0407    1.7378   -0.2407 C   0  0  0  0  0
    4.7411    3.0451   -0.4811 C   0  0  0  0  0
    5.7680    3.4784    0.2658 C   0  0  0  0  0
    6.3995    4.7207   -0.0038 C   0  0  0  0  0
    5.8443    5.9233   -0.3995 C   0  0  0  0  0
    6.8232    6.9321   -0.2841 C   0  0  0  0  0
    8.0015    6.3157    0.1406 C   0  0  0  0  0
    7.7637    4.9316    0.2425 N   0  0  0  0  0
    8.7743    3.9911    0.5612 C   0  0  0  0  0
    9.7017    4.3281    1.2927 O   0  0  0  0  0
    8.7519    2.6555   -0.1504 C   0  0  0  0  0
    9.3376    2.7201   -1.5739 C   0  0  0  0  0
   10.8084    3.1578   -1.5463 C   0  0  0  0  0
    9.1934    1.3390   -2.2357 C   0  0  0  0  0
    9.4633    1.3755   -3.7138 C   0  0  0  0  0
    8.6603    1.6749   -4.5806 O   0  0  0  0  0
   10.7345    1.0677   -4.0241 O   0  0  0  0  0
    9.1777    7.0712    0.3400 C   0  0  0  0  0
    9.1280    8.4526    0.1321 C   0  0  0  0  0
    7.9561    9.0795   -0.2701 C   0  0  0  0  0
    6.7971    8.3264   -0.4836 C   0  0  0  0  0
   10.5506    9.3944    0.3735 Cl  0  0  0  0  0
    0.0765   -0.1509    1.3633 H   0  0  0  0  0
   -0.0817    1.4112    0.5411 H   0  0  0  0  0
    0.6355    1.3281    2.1625 H   0  0  0  0  0
    1.8317    0.0719   -0.3651 H   0  0  0  0  0
    2.5411   -0.0062    1.2490 H   0  0  0  0  0
    2.7091    2.5082    1.2775 H   0  0  0  0  0
    2.0415    2.5615   -0.3545 H   0  0  0  0  0
    3.9778    1.1978   -1.1930 H   0  0  0  0  0
    4.6271    1.1068    0.4387 H   0  0  0  0  0
    4.3788    3.6297   -1.3243 H   0  0  0  0  0
    6.1054    2.8838    1.1129 H   0  0  0  0  0
    4.8033    6.0782   -0.6553 H   0  0  0  0  0
    7.7609    2.2101   -0.1736 H   0  0  0  0  0
    9.3504    1.9655    0.4600 H   0  0  0  0  0
    8.7778    3.4600   -2.1605 H   0  0  0  0  0
   11.4164    2.4634   -0.9559 H   0  0  0  0  0
   10.9187    4.1569   -1.1140 H   0  0  0  0  0
   11.2305    3.2046   -2.5545 H   0  0  0  0  0
    8.1713    0.9575   -2.1167 H   0  0  0  0  0
    9.8490    0.5964   -1.7646 H   0  0  0  0  0
   10.7772    1.1604   -4.9989 H   0  0  0  0  0
   10.1063    6.6013    0.6515 H   0  0  0  0  0
    7.9317   10.1554   -0.4223 H   0  0  0  0  0
    5.8804    8.8209   -0.7962 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  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  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 38  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3311229

>  <PubChem CID>
118707104

>  <Formula>
C20H24ClNO3

>  <Molecular Weight>
361.866000

>  <IUPAC Name>
5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC=CC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=C(C=C2)Cl

>  <Isomeric SMILES>
CCCC/C=C/C1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClNO3/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/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,25)/b7-6+

>  <InChI Key>
PDJASCSKSNEQFL-VOTSOKGWSA-N

