
 Secoverine

 60 61  0  0  0  0  0  0  0  0999 V2000
    1.2100   -1.3127   -2.4160 C   0  0  0  0  0
    2.2028   -0.2563   -1.9478 C   0  0  0  0  0
    3.3485   -0.7051   -1.1468 N   0  0  0  0  0
    3.0213   -1.1676    0.2054 C   0  0  0  0  0
    2.4480   -0.0728    1.1198 C   0  0  0  0  0
    3.3238    1.1833    1.1973 C   0  0  0  0  0
    2.7187    2.2175    2.1327 C   0  0  0  0  0
    2.0586    1.8740    3.1156 O   0  0  0  0  0
    3.0272    3.6899    1.8480 C   0  0  0  0  0
    1.8279    4.5975    2.1594 C   0  0  0  0  0
    1.6522    4.9161    3.6441 C   0  0  0  0  0
    2.9461    5.4073    4.2802 C   0  0  0  0  0
    4.0893    4.4251    4.0525 C   0  0  0  0  0
    4.3025    4.1386    2.5667 C   0  0  0  0  0
    4.3409   -1.5242   -1.8818 C   0  0  0  0  0
    5.7299   -1.2758   -1.2584 C   0  0  0  0  0
    4.0477   -3.0490   -1.9760 C   0  0  0  0  0
    5.0728   -3.8422   -2.7646 C   0  0  0  0  0
    5.6688   -4.9743   -2.1968 C   0  0  0  0  0
    6.6455   -5.6876   -2.8965 C   0  0  0  0  0
    7.0394   -5.2930   -4.1758 C   0  0  0  0  0
    6.4266   -4.1871   -4.7623 C   0  0  0  0  0
    5.4416   -3.4750   -4.0663 C   0  0  0  0  0
    8.0241   -6.0606   -4.7336 O   0  0  0  0  0
    8.4244   -5.7311   -6.0574 C   0  0  0  0  0
    0.3002   -0.8262   -2.7844 H   0  0  0  0  0
    0.9136   -1.9928   -1.6128 H   0  0  0  0  0
    1.6146   -1.8967   -3.2472 H   0  0  0  0  0
    1.6485    0.5064   -1.3894 H   0  0  0  0  0
    2.5762    0.2810   -2.8289 H   0  0  0  0  0
    3.9219   -1.5398    0.7066 H   0  0  0  0  0
    2.3243   -2.0131    0.1753 H   0  0  0  0  0
    2.3353   -0.5002    2.1248 H   0  0  0  0  0
    1.4349    0.2005    0.8009 H   0  0  0  0  0
    3.4155    1.6319    0.2036 H   0  0  0  0  0
    4.3277    0.9412    1.5607 H   0  0  0  0  0
    3.2001    3.7606    0.7666 H   0  0  0  0  0
    0.9029    4.1516    1.7745 H   0  0  0  0  0
    1.9649    5.5453    1.6222 H   0  0  0  0  0
    0.8733    5.6786    3.7625 H   0  0  0  0  0
    1.2972    4.0292    4.1805 H   0  0  0  0  0
    3.2121    6.3850    3.8601 H   0  0  0  0  0
    2.7942    5.5537    5.3558 H   0  0  0  0  0
    5.0116    4.8351    4.4807 H   0  0  0  0  0
    3.8825    3.4894    4.5852 H   0  0  0  0  0
    4.6689    5.0564    2.0876 H   0  0  0  0  0
    5.0941    3.3884    2.4543 H   0  0  0  0  0
    4.4041   -1.1159   -2.8985 H   0  0  0  0  0
    5.8506   -1.7919   -0.3002 H   0  0  0  0  0
    5.9032   -0.2061   -1.0953 H   0  0  0  0  0
    6.5271   -1.6266   -1.9222 H   0  0  0  0  0
    3.0790   -3.2344   -2.4477 H   0  0  0  0  0
    3.9749   -3.4674   -0.9644 H   0  0  0  0  0
    5.3895   -5.3065   -1.1996 H   0  0  0  0  0
    7.1087   -6.5568   -2.4362 H   0  0  0  0  0
    6.6949   -3.8452   -5.7562 H   0  0  0  0  0
    4.9791   -2.6184   -4.5512 H   0  0  0  0  0
    9.2211   -6.4230   -6.3473 H   0  0  0  0  0
    8.8322   -4.7162   -6.1104 H   0  0  0  0  0
    7.5954   -5.8621   -6.7605 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 15  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
M  END

>  <Chemical Name>
Secoverine

>  <PubChem CID>
42470

>  <Formula>
C22H35NO2

>  <Molecular Weight>
345.527000

>  <IUPAC Name>
1-cyclohexyl-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC

>  <Isomeric SMILES>
CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3

>  <InChI Key>
WAVYHSURRZBQKO-UHFFFAOYSA-N

