Mrv1652305261923512D          

 21 23  0  0  1  0            999 V2000
   12.3381   -7.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   -7.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0039   -8.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7221   -7.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0039   -6.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -6.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221   -6.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7729   -9.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1107   -7.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4206   -7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3472   -8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350   -9.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6769   -8.9512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7221   -5.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857   -7.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530  -10.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8842   -8.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -9.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  1  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 12  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 17  1  6  0  0  0
 16 10  1  0  0  0  0
 14 12  1  0  0  0  0
 13 18  1  6  0  0  0
 14 13  1  0  0  0  0
 14 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022690

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

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

> <INCHI_KEY>
UTAIYTHAJQNQDW-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.165290780286163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.482542130333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891225531902961

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454002187285429

> <JCHEM_PKA_STRONGEST_BASIC>
1.431795842824723

> <JCHEM_POLAR_SURFACE_AREA>
146.43

> <JCHEM_REFRACTIVITY>
69.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylguanosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022690

> <GENERIC_NAME>
1-Methylguanosine

$$$$