
 CHEMBL3115792

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.6820    0.6715    5.4046 C   0  0  0  0  0
    3.0513    0.8251    3.9376 C   0  0  0  0  0
    3.9766    2.0208    3.7156 C   0  0  0  0  0
    4.3460    2.1739    2.2388 C   0  0  0  0  0
    5.2629    3.3786    2.0199 C   0  0  0  0  0
    5.6466    3.5322    0.5464 C   0  0  0  0  0
    6.5605    4.7136    0.3372 C   0  0  0  0  0
    7.9563    4.7786    0.3617 C   0  0  0  0  0
    8.3142    6.1531    0.1278 C   0  0  0  0  0
    7.1266    6.8854    0.0178 C   0  0  0  0  0
    6.0820    5.9892    0.1160 N   0  0  0  0  0
    4.6797    6.3473    0.0199 C   0  0  0  0  0
    7.1229    8.2822   -0.1656 C   0  0  0  0  0
    8.3471    8.9426   -0.2657 C   0  0  0  0  0
    9.5420    8.2447   -0.1975 C   0  0  0  0  0
    9.5355    6.8580   -0.0056 C   0  0  0  0  0
    8.3708   10.6507   -0.4892 Cl  0  0  0  0  0
    8.8313    3.6177    0.6007 C   0  0  0  0  0
    8.4952    2.4815    0.2569 O   0  0  0  0  0
   10.1768    3.7888    1.2889 C   0  0  0  0  0
   10.0869    4.3783    2.7082 C   0  0  0  0  0
    9.3549    3.4107    3.6480 C   0  0  0  0  0
   11.5048    4.6715    3.2281 C   0  0  0  0  0
   11.5027    5.4040    4.5447 C   0  0  0  0  0
   10.7016    6.2462    4.9123 O   0  0  0  0  0
   12.5479    5.0613    5.3205 O   0  0  0  0  0
    2.0166   -0.1869    5.5404 H   0  0  0  0  0
    2.1659    1.5631    5.7748 H   0  0  0  0  0
    3.5738    0.5106    6.0190 H   0  0  0  0  0
    2.1355    0.9482    3.3477 H   0  0  0  0  0
    3.5393   -0.0937    3.5917 H   0  0  0  0  0
    4.8891    1.8946    4.3109 H   0  0  0  0  0
    3.4852    2.9356    4.0681 H   0  0  0  0  0
    3.4340    2.2932    1.6413 H   0  0  0  0  0
    4.8462    1.2625    1.8891 H   0  0  0  0  0
    6.1657    3.2627    2.6292 H   0  0  0  0  0
    4.7613    4.2876    2.3739 H   0  0  0  0  0
    4.7422    3.6314   -0.0637 H   0  0  0  0  0
    6.1230    2.6138    0.1909 H   0  0  0  0  0
    4.1715    5.6373   -0.6351 H   0  0  0  0  0
    4.5698    7.3429   -0.4128 H   0  0  0  0  0
    4.2536    6.3284    1.0251 H   0  0  0  0  0
    6.1961    8.8430   -0.2292 H   0  0  0  0  0
   10.4898    8.7674   -0.2902 H   0  0  0  0  0
   10.4912    6.3468    0.0316 H   0  0  0  0  0
   10.8284    4.3803    0.6421 H   0  0  0  0  0
   10.6482    2.7979    1.3421 H   0  0  0  0  0
    9.5171    5.3146    2.6863 H   0  0  0  0  0
    9.8922    2.4601    3.7353 H   0  0  0  0  0
    8.3479    3.1944    3.2847 H   0  0  0  0  0
    9.2514    3.8336    4.6516 H   0  0  0  0  0
   12.0544    5.2970    2.5161 H   0  0  0  0  0
   12.0556    3.7305    3.3435 H   0  0  0  0  0
   12.4349    5.6042    6.1284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 12 41  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
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  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  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115792

>  <PubChem CID>
49802589

>  <Formula>
C21H28ClNO3

>  <Molecular Weight>
377.909000

>  <IUPAC Name>
5-(6-chloro-2-hexyl-1-methylindol-3-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=C(N1C)C=C(C=C2)Cl)C(=O)CC(C)CC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=C(N1C)C=C(C=C2)Cl)C(=O)CC(C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-17-21(19(24)11-14(2)12-20(25)26)16-10-9-15(22)13-18(16)23(17)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)

>  <InChI Key>
YGXYGSQMXYCMSW-UHFFFAOYSA-N

