
 Rac-2-(Butyloxy)Isodomesticine

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.0442    0.7820    2.2083 C   0  0  0  0  0
    6.3098    2.1114    2.2794 C   0  0  0  0  0
    6.3820    2.9405    0.9925 C   0  0  0  0  0
    7.7572    3.5426    0.7073 C   0  0  0  0  0
    8.6827    2.5075    0.3850 O   0  0  0  0  0
    9.9820    2.8679    0.1311 C   0  0  0  0  0
   10.9024    1.8169   -0.0776 C   0  0  0  0  0
   12.2680    2.0689   -0.3499 C   0  0  0  0  0
   12.6760    3.4291   -0.4329 C   0  0  0  0  0
   14.1442    3.7179   -0.7461 C   0  0  0  0  0
   14.5520    2.8217   -1.9341 C   0  0  0  0  0
   14.3848    1.3715   -1.5188 C   0  0  0  0  0
   15.3274    0.4202   -1.9410 C   0  0  0  0  0
   15.1981   -0.8592   -1.4613 C   0  0  0  0  0
   14.1918   -1.2050   -0.5933 C   0  0  0  0  0
   13.2339   -0.2978   -0.1787 C   0  0  0  0  0
   13.2856    1.0188   -0.6711 C   0  0  0  0  0
   14.2631   -2.5103   -0.2127 O   0  0  0  0  0
   15.4105   -2.9506   -0.9707 C   0  0  0  0  0
   16.0242   -1.9014   -1.7442 O   0  0  0  0  0
   14.5182    5.1284   -1.0155 N   0  0  0  0  0
   13.3759    5.9556   -1.4207 C   0  0  0  0  0
   12.1988    5.8982   -0.4439 C   0  0  0  0  0
   11.7512    4.4741   -0.2674 C   0  0  0  0  0
   10.4185    4.1889    0.0345 C   0  0  0  0  0
   15.2267    5.7089    0.1259 C   0  0  0  0  0
   10.4588    0.5168    0.0431 O   0  0  0  0  0
    9.7679    0.0943   -1.1322 C   0  0  0  0  0
    6.7947    0.1699    3.0791 H   0  0  0  0  0
    8.1294    0.9197    2.2112 H   0  0  0  0  0
    6.7649    0.2224    1.3092 H   0  0  0  0  0
    6.6899    2.6964    3.1256 H   0  0  0  0  0
    5.2538    1.9048    2.4888 H   0  0  0  0  0
    5.6636    3.7644    1.0804 H   0  0  0  0  0
    6.0660    2.3209    0.1462 H   0  0  0  0  0
    8.1011    4.1052    1.5842 H   0  0  0  0  0
    7.6547    4.2203   -0.1488 H   0  0  0  0  0
   14.7110    3.3748    0.1338 H   0  0  0  0  0
   13.9366    3.0158   -2.8223 H   0  0  0  0  0
   15.5986    3.0131   -2.1980 H   0  0  0  0  0
   16.1468    0.6824   -2.6014 H   0  0  0  0  0
   12.4730   -0.6212    0.5220 H   0  0  0  0  0
   15.0929   -3.7486   -1.6518 H   0  0  0  0  0
   16.1552   -3.3570   -0.2772 H   0  0  0  0  0
   13.0436    5.6233   -2.4138 H   0  0  0  0  0
   13.6920    6.9974   -1.5540 H   0  0  0  0  0
   12.4645    6.3183    0.5322 H   0  0  0  0  0
   11.3785    6.5029   -0.8510 H   0  0  0  0  0
    9.7343    5.0203    0.1637 H   0  0  0  0  0
   16.1634    5.1678    0.3030 H   0  0  0  0  0
   14.6394    5.6835    1.0497 H   0  0  0  0  0
   15.5072    6.7483   -0.0779 H   0  0  0  0  0
   10.3011    0.3776   -2.0469 H   0  0  0  0  0
    8.7469    0.4849   -1.1493 H   0  0  0  0  0
    9.7058   -0.9969   -1.1029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6 25  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
Rac-2-(Butyloxy)Isodomesticine

>  <PubChem CID>
56680487

>  <Formula>
C23H27NO4

>  <Molecular Weight>
381.472000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC1=C(C2=C3C(CC4=CC5=C(C=C42)OCO5)N(CCC3=C1)C)OC

>  <Isomeric SMILES>
CCCCOC1=C(C2=C3C(CC4=CC5=C(C=C42)OCO5)N(CCC3=C1)C)OC

>  <InChI Std. ID>
InChI=1S/C23H27NO4/c1-4-5-8-26-20-10-14-6-7-24(2)17-9-15-11-18-19(28-13-27-18)12-16(15)22(21(14)17)23(20)25-3/h10-12,17H,4-9,13H2,1-3H3

>  <InChI Key>
ASLWZHMMBBLTEM-UHFFFAOYSA-N

