CDK     1030232200

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    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
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    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
    3.5723   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   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
    3.5723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    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 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  1  0  0  0 
  9 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:209301

> <NAME>
Terezine A

> <STAR>
2

> <IUPAC_NAME>
6-[(R)-hydroxy(phenyl)methyl]-5-methoxy-3-propan-2-yl-1H-pyrazin-2-one

> <FORMULA>
C15H18N2O3

> <MASS>
274.320

> <MONOISOTOPIC_MASS>
274.13174

> <CHARGE>
0

> <SMILES>
O=C1NC(=C(OC)N=C1C(C)C)[C@H](O)C2=CC=CC=C2

> <INCHI>
InChI=1S/C15H18N2O3/c1-9(2)11-14(19)16-12(15(17-11)20-3)13(18)10-7-5-4-6-8-10/h4-9,13,18H,1-3H3,(H,16,19)/t13-/m1/s1

> <INCHIKEY>
PDTASUAKSIEHPZ-CYBMUJFWSA-N

$$$$