Mrv1652305271900012D          

 21 23  0  0  1  0            999 V2000
    0.5576   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -0.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3423    0.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3423    1.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5576    1.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0727    1.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  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
 13 17  1  6  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
FDB022428

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
OGHAROSJZRTIOK-KQYNXXCUSA-O

> <FORMULA>
C11H16N5O5

> <MOLECULAR_WEIGHT>
298.2752

> <EXACT_MASS>
298.115143647

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.471549334789664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-6.202784917138413

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.720656395523086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.008217314888612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841648924777244

> <JCHEM_POLAR_SURFACE_AREA>
146.21

> <JCHEM_REFRACTIVITY>
69.38040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022428

> <GENERIC_NAME>
7-Methylguanosine

$$$$