Marvin  07230623532D          

 26 30  0  0  0  0            999 V2000
   -0.0628    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4222   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4607    0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3662   -0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7772   -1.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0628   -0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662    1.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6517   -0.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6517    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.3769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4222   -0.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21  3  1  0  0  0  0
 17 21  1  0  0  0  0
 19 17  1  0  0  0  0
 15  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5 20  1  0  0  0  0
 20 13  1  0  0  0  0
 13  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
 15 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 25  1  1  0  0  0
 20 26  1  1  0  0  0
 21 22  1  1  0  0  0
 23 24  1  6  0  0  0
  7 24  1  6  0  0  0
M  END
> <ID>
CHEBI:36324

> <NAME>
samandarine

> <STAR>
3

> <SYNONYM>
1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol

> <IUPAC_NAME>
samandarine

> <FORMULA>
C19H31NO2

> <MASS>
305.45498

> <MONOISOTOPIC_MASS>
305.23548

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1

> <INCHI>
InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1

> <INCHIKEY>
HJCSQOSWSRPBOU-XTXNWKRWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
14646

> <CAS_REGISTRY_NUMBER>
467-51-6

> <CHEMIDPLUS>
467-51-6

$$$$