54597714
  CDK     1222211049

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.3416   -1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    0.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    1.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8479    0.0692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1127   -0.9513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0126   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.8942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0 
  2 17  1  0  0  0  0 
  3  9  1  0  0  0  0 
  3 13  1  0  0  0  0 
  3 15  1  0  0  0  0 
  9  4  1  1  0  0  0 
  4 16  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 16  2  0  0  0  0 
  6 14  1  0  0  0  0 
  6 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 18  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 17  1  6  0  0  0 
M  END
> <ID>
CHEBI:188785

> <NAME>
Decarbamoyl-alpha-saxitoxinol

> <STAR>
2

> <IUPAC_NAME>
(3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol

> <FORMULA>
C9H16N6O2

> <MASS>
240.267

> <MONOISOTOPIC_MASS>
240.13347

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@]23N(CC1)C(=N[C@H]([C@@]3(N=C(N2)N)[H])CO)N

> <INCHI>
InChI=1S/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5+,6-,9+/m0/s1

> <INCHIKEY>
AIOWIOMRQZYDEM-SOVPELCUSA-N

> <CAS_REGISTRY_NUMBER>
75352-31-7

> <CHEMIDPLUS>
75352-31-7

$$$$