CDK     1030232201

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2078    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    1.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    2.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    0.8645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0376   -1.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    0.1306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2535   -0.6899    0.0000 C   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 
  5  3  1  1  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 10 14  1  1  0  0  0 
 12 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  2  0  0  0  0 
 23 21  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  1  0  0  0 
 26 23  1  0  0  0  0 
 24 27  1  0  0  0  0 
  5  7  1  0  0  0  0 
 20 22  1  0  0  0  0 
 26 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:210523

> <NAME>
Macrocidin B

> <STAR>
2

> <IUPAC_NAME>
(3S,6Z,8R,12S,14S)-7,9-dihydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),6,17(21),18-tetraene-5,22-dione

> <FORMULA>
C20H23NO6

> <MASS>
373.405

> <MONOISOTOPIC_MASS>
373.15254

> <CHARGE>
0

> <SMILES>
O=C1N[C@H]2CC3=CC=C(OC[C@H]4[C@H](CCC([C@H](C(=C1C2=O)O)C)O)O4)C=C3

> <INCHI>
InChI=1S/C20H23NO6/c1-10-14(22)6-7-15-16(27-15)9-26-12-4-2-11(3-5-12)8-13-19(24)17(18(10)23)20(25)21-13/h2-5,10,13-16,22-23H,6-9H2,1H3,(H,21,25)/b18-17-/t10-,13+,14?,15+,16+/m1/s1

> <INCHIKEY>
VTJGYKOVEXOBKN-VAQVMYBHSA-N

$$$$