Guanosine.mol
  Mrv0541 02231218212D          

 20 22  0  0  0  0            999 V2000
    2.8542    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9523   -0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7593   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4254   -1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7963    0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -1.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  2  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000052

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <FORMULA>
C10H13N5O5

> <MOLECULAR_WEIGHT>
283.2407

> <EXACT_MASS>
283.091668551

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.023325886542665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-2.706218196

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456833624762833

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.15572411612733

> <JCHEM_PKA_STRONGEST_BASIC>
1.792207734962733

> <JCHEM_POLAR_SURFACE_AREA>
155.22000000000003

> <JCHEM_REFRACTIVITY>
64.62109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanosine

> <JCHEM_VEBER_RULE>
0

$$$$
