CDK     1030232200

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.4304   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  7  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:206496

> <NAME>
BC 01_C2

> <STAR>
2

> <IUPAC_NAME>
8-(aminomethyl)-7-hydroxy-1-[1-hydroxy-4-(hydroxymethoxy)-2,3-dimethylbutyl]-2-methyl-2,3,4,4a,4b,5,6,7,8,8a,10,10a-dodecahydro-1H-phenanthren-9-one

> <FORMULA>
C23H41NO5

> <MASS>
411.583

> <MONOISOTOPIC_MASS>
411.29847

> <CHARGE>
0

> <SMILES>
O=C1C2C(C3CCC(C(C3C1)C(O)C(C(COCO)C)C)C)CCC(C2CN)O

> <INCHI>
InChI=1S/C23H41NO5/c1-12-4-5-15-16-6-7-19(26)18(9-24)22(16)20(27)8-17(15)21(12)23(28)14(3)13(2)10-29-11-25/h12-19,21-23,25-26,28H,4-11,24H2,1-3H3

> <INCHIKEY>
AFFNTHHWHDBPDH-UHFFFAOYSA-N

$$$$