
 JWH 073 N-(4-hydroxybutyl) metabolite

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.3607    1.5726    2.9749 C   0  0  0  0  0
    0.5053    0.2016    3.1382 C   0  0  0  0  0
   -0.3203   -0.6748    2.4290 C   0  0  0  0  0
   -1.3062   -0.2107    1.5222 C   0  0  0  0  0
   -1.4440    1.1960    1.3818 C   0  0  0  0  0
   -0.6119    2.0640    2.1083 C   0  0  0  0  0
   -2.4053    1.7283    0.5098 C   0  0  0  0  0
   -3.2233    0.9010   -0.2523 C   0  0  0  0  0
   -3.0914   -0.4781   -0.1486 C   0  0  0  0  0
   -2.1646   -1.0430    0.7463 C   0  0  0  0  0
   -2.0618   -2.5316    0.7828 C   0  0  0  0  0
   -0.9507   -3.0579    0.7703 O   0  0  0  0  0
   -3.2810   -3.3408    0.7241 C   0  0  0  0  0
   -3.3062   -4.5922    0.1349 C   0  0  0  0  0
   -4.5751   -5.0939    0.2103 N   0  0  0  0  0
   -5.4100   -4.1792    0.8146 C   0  0  0  0  0
   -6.7907   -4.2257    1.0716 C   0  0  0  0  0
   -7.3751   -3.1535    1.7485 C   0  0  0  0  0
   -6.6057   -2.0791    2.1773 C   0  0  0  0  0
   -5.2310   -2.0399    1.9174 C   0  0  0  0  0
   -4.6145   -3.0902    1.1988 C   0  0  0  0  0
   -4.9525   -6.4153   -0.2651 C   0  0  0  0  0
   -4.9735   -7.4721    0.8421 C   0  0  0  0  0
   -3.5909   -7.7185    1.4605 C   0  0  0  0  0
   -3.6148   -8.8186    2.5144 C   0  0  0  0  0
   -4.4894   -8.4745    3.5794 O   0  0  0  0  0
    1.0052    2.2588    3.5179 H   0  0  0  0  0
    1.2644   -0.1911    3.8093 H   0  0  0  0  0
   -0.1667   -1.7417    2.5870 H   0  0  0  0  0
   -0.7091    3.1425    1.9948 H   0  0  0  0  0
   -2.5163    2.8066    0.4062 H   0  0  0  0  0
   -3.9534    1.3296   -0.9336 H   0  0  0  0  0
   -3.7186   -1.1083   -0.7761 H   0  0  0  0  0
   -2.5036   -5.1560   -0.3255 H   0  0  0  0  0
   -7.3986   -5.0688    0.7581 H   0  0  0  0  0
   -8.4436   -3.1669    1.9518 H   0  0  0  0  0
   -7.0737   -1.2606    2.7188 H   0  0  0  0  0
   -4.6521   -1.1916    2.2722 H   0  0  0  0  0
   -4.2510   -6.6992   -1.0586 H   0  0  0  0  0
   -5.9411   -6.3288   -0.7296 H   0  0  0  0  0
   -5.3471   -8.4113    0.4162 H   0  0  0  0  0
   -5.6816   -7.1727    1.6239 H   0  0  0  0  0
   -3.2364   -6.7969    1.9352 H   0  0  0  0  0
   -2.8745   -7.9858    0.6753 H   0  0  0  0  0
   -2.6130   -8.9734    2.9276 H   0  0  0  0  0
   -3.9547   -9.7652    2.0839 H   0  0  0  0  0
   -4.1847   -7.6251    3.9450 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
JWH 073 N-(4-hydroxybutyl) metabolite

>  <PubChem CID>
53394456

>  <Formula>
C23H21NO2

>  <Molecular Weight>
343.426000

>  <IUPAC Name>
[1-(4-hydroxybutyl)indol-3-yl]-naphthalen-1-ylmethanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCO

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCO

>  <InChI Std. ID>
InChI=1S/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2

>  <InChI Key>
FIBVDFAPDNJBNI-UHFFFAOYSA-N

