
 CHEMBL2114080

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.8863    0.8456    0.0756 C   0  0  0  0  0
    2.5222    1.9547    0.9001 C   0  0  0  0  0
    3.3257    2.9574    0.0550 C   0  0  0  0  0
    4.4738    2.3744   -0.6616 N   0  0  0  0  0
    5.4475    1.7679    0.2584 C   0  0  0  0  0
    6.8968    1.8583   -0.2268 C   0  0  0  0  0
    7.3622    3.3236   -0.4054 C   0  0  0  0  0
    6.2493    4.1842   -1.0680 C   0  0  0  0  0
    5.0747    3.3396   -1.5999 C   0  0  0  0  0
    5.7460    5.1689   -0.1253 O   0  0  0  0  0
    6.5279    5.0394    0.9854 C   0  0  0  0  0
    7.4696    4.0283    0.9137 C   0  0  0  0  0
    8.3246    3.7794    1.9821 C   0  0  0  0  0
    8.2142    4.5753    3.1275 C   0  0  0  0  0
    7.2371    5.5819    3.1902 C   0  0  0  0  0
    6.3853    5.8242    2.1107 C   0  0  0  0  0
    8.9830    4.4541    4.2539 O   0  0  0  0  0
   10.2081    3.7458    4.1065 C   0  0  0  0  0
    8.7043    3.3313   -1.1815 C   0  0  0  0  0
    9.3291    4.7003   -1.4445 C   0  0  0  0  0
    1.3137    0.1803    0.7260 H   0  0  0  0  0
    2.6400    0.2461   -0.4388 H   0  0  0  0  0
    1.2041    1.2593   -0.6701 H   0  0  0  0  0
    3.1501    1.5152    1.6845 H   0  0  0  0  0
    1.7264    2.5042    1.4193 H   0  0  0  0  0
    3.6537    3.7751    0.7062 H   0  0  0  0  0
    2.6310    3.3941   -0.6732 H   0  0  0  0  0
    5.1879    0.7098    0.3830 H   0  0  0  0  0
    5.3894    2.2199    1.2566 H   0  0  0  0  0
    6.9840    1.3172   -1.1784 H   0  0  0  0  0
    7.5455    1.3316    0.4837 H   0  0  0  0  0
    6.6406    4.7570   -1.9161 H   0  0  0  0  0
    4.3040    4.0047   -2.0084 H   0  0  0  0  0
    5.4412    2.7621   -2.4585 H   0  0  0  0  0
    9.0443    2.9735    1.9127 H   0  0  0  0  0
    7.1462    6.1851    4.0906 H   0  0  0  0  0
    5.6334    6.6032    2.1538 H   0  0  0  0  0
   10.7777    3.8693    5.0316 H   0  0  0  0  0
   10.8080    4.1564    3.2882 H   0  0  0  0  0
   10.0281    2.6762    3.9661 H   0  0  0  0  0
    8.5635    2.8343   -2.1488 H   0  0  0  0  0
    9.4403    2.7310   -0.6319 H   0  0  0  0  0
    8.7280    5.2957   -2.1363 H   0  0  0  0  0
   10.3152    4.5714   -1.9016 H   0  0  0  0  0
    9.4672    5.2736   -0.5237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
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 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114080

>  <PubChem CID>
71452758

>  <Formula>
C17H25NO2

>  <Molecular Weight>
275.392000

>  <IUPAC Name>
(4aS,9aR)-4a-ethyl-6-methoxy-2-propyl-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCC2(C(C1)OC3=C2C=C(C=C3)OC)CC

>  <Isomeric SMILES>
CCCN1CC[C@@]2([C@H](C1)OC3=C2C=C(C=C3)OC)CC

>  <InChI Std. ID>
InChI=1S/C17H25NO2/c1-4-9-18-10-8-17(5-2)14-11-13(19-3)6-7-15(14)20-16(17)12-18/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-,17-/m0/s1

>  <InChI Key>
BGOUDELNHREMBL-IRXDYDNUSA-N

