CDK     1018121545

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.8037    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    1.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273   -1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -0.9002    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 
  3  6  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 10  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 13  2  0  0  0  0 
 19 25  2  0  0  0  0 
M  END
> <ID>
CHEBI:70511

> <NAME>
angustilobine B, (rac)-

> <DEFINITION>
A natural product found in Alstonia spatulata. 

> <STAR>
2

> <FORMULA>
C20H22N2O3

> <MASS>
338.40030

> <MONOISOTOPIC_MASS>
338.16304

> <CHARGE>
0

> <SMILES>
COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12

> <INCHI>
InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3

> <INCHIKEY>
IFPNVCKONQNHIZ-UHFFFAOYSA-N

> <PUBMED_CITATION>
21043460

$$$$